From 2d1795e78439eb9e4d141a854bc12e7bd43f97c7 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Emir=20Ko=C3=A7er?= Date: Tue, 26 Jan 2021 11:23:59 +0100 Subject: [PATCH 01/33] testing --- src/makefile.gnu | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/makefile.gnu b/src/makefile.gnu index 856e4cf6aa..5361448967 100644 --- a/src/makefile.gnu +++ b/src/makefile.gnu @@ -6,7 +6,7 @@ # Enter here paths to GSL or EIGEN if they are not in your standard include # path. DO NOT completely remove the entry, leave at least "./". PROJECT_GSL=./ -PROJECT_EIGEN=/usr/include/eigen3/ +PROJECT_EIGEN=/Users/emirkocer/CLionProjects/WIP-n2p2/eigen ############################################################################### # COMPILERS AND FLAGS From 36138f304a90a26c407cde44ee2e905dad4a8533 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Emir=20Ko=C3=A7er?= Date: Thu, 4 Feb 2021 11:24:51 +0100 Subject: [PATCH 02/33] lammps array allocation --- .../LAMMPS/src/USER-NNP/pair_nnp.cpp | 44 ++++++++++++- src/interface/LAMMPS/src/USER-NNP/pair_nnp.h | 4 ++ src/interface/makefile | 14 ++-- src/libnnp/Mode.h | 9 +++ src/libnnpif/LAMMPS/InterfaceLammps.cpp | 64 +++++++++++++++++-- src/libnnpif/LAMMPS/InterfaceLammps.h | 6 ++ 6 files changed, 125 insertions(+), 16 deletions(-) diff --git a/src/interface/LAMMPS/src/USER-NNP/pair_nnp.cpp b/src/interface/LAMMPS/src/USER-NNP/pair_nnp.cpp index d4a03eaaaa..77250ff1c5 100644 --- a/src/interface/LAMMPS/src/USER-NNP/pair_nnp.cpp +++ b/src/interface/LAMMPS/src/USER-NNP/pair_nnp.cpp @@ -31,6 +31,12 @@ PairNNP::PairNNP(LAMMPS *lmp) : Pair(lmp) PairNNP::~PairNNP() { + if (interface.getNnpType() == 4) + { + memory->destroy(chi); + memory->destroy(hardness); + memory->destroy(gammaij); + } } /* ---------------------------------------------------------------------- */ @@ -46,8 +52,28 @@ void PairNNP::compute(int eflag, int vflag) // Transfer local neighbor list to NNP interface. transferNeighborList(); - // Compute symmetry functions, atomic neural networks and add up energy. - interface.process(); + if (interface.getNnpType() == 2) //2G-HDNNPs + { + // Compute symmetry functions, atomic neural networks and add up energy. + interface.process(); + }else if (interface.getNnpType() == 4) //4G-HDNNPs + { + // First call for electronegativity NN + interface.process(); + + // Transfer required information to be used in Qeq + interface.getQeqArrays(chi,hardness,gammaij); + + error->all(FLERR,"sikişşş"); + + // TODO: Charge equilibration to get Q and dQdr + + // TODO: add a routine to transfer Q and dQdr to n2p2 + transferCharges(); + + // Second call for short range energy + interface.process(); + } // Do all stuff related to extrapolation warnings. if(showew == true || showewsum > 0 || maxew >= 0) { @@ -295,8 +321,22 @@ void PairNNP::allocate() setflag[i][j] = 0; memory->create(cutsq,n+1,n+1,"pair:cutsq"); + + // TODO: check this later + // memory allocation for 4G-HDNNPs + if (interface.getNnpType() == 4) + { + int nloc = atom->nlocal; + int nall = atom->nghost + atom->nlocal; + memory->create(chi,nall,"qeq_gaussian:chi"); + memory->create(hardness,nall,"qeq_gaussian:hardness"); + memory->create(gammaij,nall,"qeq_gaussian:gammaij"); + } } +void PairNNP::transferCharges() +{} + void PairNNP::transferNeighborList() { // Transfer neighbor list to NNP. diff --git a/src/interface/LAMMPS/src/USER-NNP/pair_nnp.h b/src/interface/LAMMPS/src/USER-NNP/pair_nnp.h index 7b9e6ff9da..b5a79a3ea9 100644 --- a/src/interface/LAMMPS/src/USER-NNP/pair_nnp.h +++ b/src/interface/LAMMPS/src/USER-NNP/pair_nnp.h @@ -38,6 +38,7 @@ class PairNNP : public Pair { virtual void allocate(); void transferNeighborList(); + void transferCharges(); void handleExtrapolationWarnings(); bool showew; @@ -52,6 +53,9 @@ class PairNNP : public Pair { char* directory; char* emap; nnp::InterfaceLammps interface; + // TODO: check this later + double *chi,*hardness; + double **gammaij; }; } diff --git a/src/interface/makefile b/src/interface/makefile index eb1bb51e36..2553316ab9 100644 --- a/src/interface/makefile +++ b/src/interface/makefile @@ -45,14 +45,14 @@ lammps-nnp: tar -xzf $(LAMMPS_VERSION).tar.gz && mv lammps-$(LAMMPS_VERSION) lammps-nnp ln -s $(PROJECT_DIR)/../../ lammps-nnp/lib/nnp cp -r ./LAMMPS/src/USER-NNP lammps-nnp/src/ - sed -i -E "s,(PKG_LIB .*lnnp)(.*),\1 $(PROJECT_LDFLAGS_BLAS)\2," lammps-nnp/src/USER-NNP/Install.sh - sed -i "s/^CC .*$$/CC = $(PROJECT_MPICC)/" lammps-nnp/src/MAKE/Makefile.mpi - sed -i "s/^CCFLAGS .*$$/CCFLAGS = $(PROJECT_CFLAGS) $(PROJECT_CFLAGS_MPI)/" lammps-nnp/src/MAKE/Makefile.mpi - sed -i "s/^LINK .*$$/LINK = $(PROJECT_MPICC)/" lammps-nnp/src/MAKE/Makefile.mpi - sed -i "s/^LINKFLAGS .*$$/LINKFLAGS = $(PROJECT_CFLAGS) $(PROJECT_CFLAGS_MPI) $(PROJECT_LDFLAGS_BLAS)/" lammps-nnp/src/MAKE/Makefile.mpi + sed -i '' -E "s,(PKG_LIB .*lnnp)(.*),\1 $(PROJECT_LDFLAGS_BLAS)\2," lammps-nnp/src/USER-NNP/Install.sh + sed -i '' "s/^CC .*$$/CC = $(PROJECT_MPICC)/" lammps-nnp/src/MAKE/Makefile.mpi + sed -i '' "s/^CCFLAGS .*$$/CCFLAGS = $(PROJECT_CFLAGS) $(PROJECT_CFLAGS_MPI)/" lammps-nnp/src/MAKE/Makefile.mpi + sed -i '' "s/^LINK .*$$/LINK = $(PROJECT_MPICC)/" lammps-nnp/src/MAKE/Makefile.mpi + sed -i '' "s/^LINKFLAGS .*$$/LINKFLAGS = $(PROJECT_CFLAGS) $(PROJECT_CFLAGS_MPI) $(PROJECT_LDFLAGS_BLAS)/" lammps-nnp/src/MAKE/Makefile.mpi if [ "$(MODE)" = "test" ]; then \ - sed -i "/^CCFLAGS =/ s/$$/ $(PROJECT_DEBUG) $(PROJECT_TEST)/" lammps-nnp/src/MAKE/Makefile.mpi; \ - sed -i "/^LINKFLAGS =/ s/$$/ $(PROJECT_DEBUG) $(PROJECT_TEST)/" lammps-nnp/src/MAKE/Makefile.mpi; \ + sed -i '' "/^CCFLAGS =/ s/$$/ $(PROJECT_DEBUG) $(PROJECT_TEST)/" lammps-nnp/src/MAKE/Makefile.mpi; \ + sed -i '' "/^LINKFLAGS =/ s/$$/ $(PROJECT_DEBUG) $(PROJECT_TEST)/" lammps-nnp/src/MAKE/Makefile.mpi; \ fi cd lammps-nnp/src/ && $(MAKE) yes-user-nnp && $(MAKE) yes-molecule && $(MAKE) mpi cp lammps-nnp/src/lmp_mpi $(PROJECT_BIN)/ diff --git a/src/libnnp/Mode.h b/src/libnnp/Mode.h index 306f081da6..43732a7ca6 100644 --- a/src/libnnp/Mode.h +++ b/src/libnnp/Mode.h @@ -441,6 +441,11 @@ class Mode /** Erase all extrapolation warnings and reset counters. */ void resetExtrapolationWarnings(); + /** Getter for Mode::nnpType. + * + * @return NNP type. + */ + int getNnpType() const; /** Getter for Mode::meanEnergy. * * @return Mean energy per atom. @@ -607,6 +612,10 @@ inline double Mode::getMeanEnergy() const { return meanEnergy; } +inline int Mode::getNnpType() const +{ + return (int)nnpType; +} inline double Mode::getConvEnergy() const { diff --git a/src/libnnpif/LAMMPS/InterfaceLammps.cpp b/src/libnnpif/LAMMPS/InterfaceLammps.cpp index b0f8bcba57..b4c75ca421 100644 --- a/src/libnnpif/LAMMPS/InterfaceLammps.cpp +++ b/src/libnnpif/LAMMPS/InterfaceLammps.cpp @@ -39,7 +39,8 @@ InterfaceLammps::InterfaceLammps() : myRank (0 ), showewsum (0 ), maxew (0 ), cflength (1.0 ), - cfenergy (1.0 ) + cfenergy (1.0 ), + isElecDone (false) { } @@ -322,20 +323,40 @@ void InterfaceLammps::addNeighbor(int i, return; } -void InterfaceLammps::process() +void InterfaceLammps::process() //TODO : add comments { #ifdef NNP_NO_SF_GROUPS calculateSymmetryFunctions(structure, true); #else calculateSymmetryFunctionGroups(structure, true); #endif - calculateAtomicNeuralNetworks(structure, true); - calculateEnergy(structure); - if (normalize) + if (Mode::getNnpType() == 2) + { + calculateAtomicNeuralNetworks(structure, true); + calculateEnergy(structure); + if (normalize) + { + structure.energy = physicalEnergy(structure, false); + } + addEnergyOffset(structure, false); + } + else if (Mode::getNnpType() == 4) { - structure.energy = physicalEnergy(structure, false); + if (!isElecDone) + { + calculateAtomicNeuralNetworks(structure, true, "elec"); + isElecDone = true; + } else + { + calculateAtomicNeuralNetworks(structure, true, "short"); + calculateEnergy(structure); + if (normalize) + { + structure.energy = physicalEnergy(structure, false); + } + addEnergyOffset(structure, false); + } } - addEnergyOffset(structure, false); return; } @@ -359,6 +380,35 @@ double InterfaceLammps::getAtomicEnergy(int index) const else return a.energy / cfenergy; } +void InterfaceLammps::getQeqArrays(double* const& atomChi, double* const& atomJ, + double* const* const& Gij) const +{ + // TODO: check later + // 1-loop over atoms for chi, 2-loop over elements for hardness and sigma terms + Atom const* a = NULL; + for (size_t i = 0; i < structure.atoms.size(); ++i) + { + a = &(structure.atoms.at(i)); + atomChi[i] = a->chi; + + } + + for (size_t i = 0; i < getNumElements(); i++) + { + atomJ[i] = elements.at(i).getHardness(); + double const iSigma = elements.at(i).getQsigma(); + for (size_t j = 0; j < getNumElements(); j++) + { + double const jSigma = elements.at(j).getQsigma(); + if (i == j) Gij[i][j] = sqrt(M_PI) * iSigma; + else Gij[i][j] = sqrt(2.0 * (iSigma * iSigma + + jSigma * jSigma)); + } + } + + return; +} + void InterfaceLammps::getForces(double* const* const& atomF) const { double const cfforce = cflength / cfenergy; diff --git a/src/libnnpif/LAMMPS/InterfaceLammps.h b/src/libnnpif/LAMMPS/InterfaceLammps.h index d8b3784d20..dca163d6c8 100644 --- a/src/libnnpif/LAMMPS/InterfaceLammps.h +++ b/src/libnnpif/LAMMPS/InterfaceLammps.h @@ -144,6 +144,10 @@ class InterfaceLammps : public Mode /** Clear extrapolation warnings storage. */ void clearExtrapolationWarnings(); + /** TODO: Add comments later. + */ + void getQeqArrays(double* const& atomChi, double* const& atomJ, + double* const* const& Gij) const; protected: /// Process rank. @@ -174,6 +178,8 @@ class InterfaceLammps : public Mode std::map mapElementToType; /// Structure containing local atoms. Structure structure; + /// True if first NN is calculated + bool isElecDone; }; ////////////////////////////////// From 29c594f0d21cd43faa9f1e652c446a62b452e288 Mon Sep 17 00:00:00 2001 From: Philipp Misof Date: Wed, 21 Apr 2021 15:28:18 +0200 Subject: [PATCH 03/33] Quick fix for slow calculateForces Added break condition to avoid loop over unnecessary neighbors. Will be fixed more elegantely later. --- src/libnnp/Mode.cpp | 6 ++++-- src/libnnp/version.h | 6 +++--- 2 files changed, 7 insertions(+), 5 deletions(-) diff --git a/src/libnnp/Mode.cpp b/src/libnnp/Mode.cpp index 5a0cdfb2b3..b24756de8c 100644 --- a/src/libnnp/Mode.cpp +++ b/src/libnnp/Mode.cpp @@ -1744,6 +1744,7 @@ void Mode::calculateForces(Structure& structure) const aj.neighbors.begin(); n != aj.neighbors.end(); ++n) { // If atom j's neighbor is atom i add force contributions. + if (n->d > maxCutoffRadius) break; if (n->index == ai->index) { #ifndef NNP_FULL_SFD_MEMORY @@ -1797,7 +1798,7 @@ void Mode::calculateForces(Structure& structure) const Vec3D dChidr; // need to add this case because the loop over the neighbors // does not include the contribution dChi_i/dr_i. - if (ai.tag == j) + if (ai.index == j) { for (size_t k = 0; k < aj.numSymmetryFunctions; ++k) { @@ -1806,7 +1807,8 @@ void Mode::calculateForces(Structure& structure) const } for (auto const& n : aj.neighbors) { - if (n.tag == ai.tag) + if (n.d > maxCutoffRadius) break; + if (n.index == ai.index) { #ifndef NNP_FULL_SFD_MEMORY vector const& table = tableFull.at(n.element); diff --git a/src/libnnp/version.h b/src/libnnp/version.h index 96ac5c66f8..94036fe64b 100644 --- a/src/libnnp/version.h +++ b/src/libnnp/version.h @@ -18,8 +18,8 @@ #define VERSION_H #define NNP_VERSION "v2.1.1" -#define NNP_GIT_VERSION "" -#define NNP_GIT_REV "" -#define NNP_GIT_BRANCH "" +#define NNP_GIT_VERSION "v2.1.1-50-gb99866c" +#define NNP_GIT_REV "b99866cf0f8eee81e404361a14d8e6f1e5c88d4f" +#define NNP_GIT_BRANCH "4G-HDNNP-prediction" #endif From 2177c69514e4856cc03917263b17f1f7e53b8fd5 Mon Sep 17 00:00:00 2001 From: Emir Kocer Date: Thu, 29 Apr 2021 13:46:07 +0200 Subject: [PATCH 04/33] QEq minimization for non-periodic case --- .../interface-LAMMPS/carbon-chain/.DS_Store | Bin 0 -> 6148 bytes .../carbon-chain/lammps-nnp/.DS_Store | Bin 0 -> 6148 bytes .../carbon-chain/lammps-nnp/carbon-chain.data | 24 + .../lammps-nnp/carbon-chain.data-eg | 24 + .../lammps-nnp/carbon-chain.data-mod | 24 + .../lammps-nnp/carbon-chain.data-org | 24 + .../lammps-nnp/carbon-chain.data-q0 | 24 + .../lammps-nnp/carbon-chain.data-sameq | 24 + .../lammps-nnp/carbond-chain.data | 24 + .../carbon-chain/lammps-nnp/md-external.lmp | 49 + .../carbon-chain/lammps-nnp/md.lmp | 50 + .../lammps-nnp/nnp-data/debug.out | 1 + .../lammps-nnp/nnp-data/energy.out | 16 + .../lammps-nnp/nnp-data/external.out | 497 ++ .../lammps-nnp/nnp-data/hardness.001.data | 1 + .../lammps-nnp/nnp-data/hardness.006.data | 1 + .../lammps-nnp/nnp-data/input.data | 17 + .../lammps-nnp/nnp-data/input.data-org | 17 + .../carbon-chain/lammps-nnp/nnp-data/input.nn | 185 + .../lammps-nnp/nnp-data/nnatoms.out | 28 + .../lammps-nnp/nnp-data/nnforces.out | 29 + .../lammps-nnp/nnp-data/nnp-predict.log | 683 +++ .../lammps-nnp/nnp-data/output.data | 17 + .../lammps-nnp/nnp-data/scaling.data | 61 + .../lammps-nnp/nnp-data/structure.out | 5045 +++++++++++++++++ .../lammps-nnp/nnp-data/weights.001.data | 381 ++ .../lammps-nnp/nnp-data/weights.006.data | 501 ++ .../lammps-nnp/nnp-data/weightse.001.data | 631 +++ .../lammps-nnp/nnp-data/weightse.006.data | 811 +++ .../carbon-chain/nnp-predict/energy.out | 16 + .../nnp-predict/hardness.001.data | 1 + .../nnp-predict/hardness.006.data | 1 + .../carbon-chain/nnp-predict/input.data | 16 + .../carbon-chain/nnp-predict/input.nn | 185 + .../carbon-chain/nnp-predict/nnatoms.out | 28 + .../carbon-chain/nnp-predict/nnforces.out | 29 + .../carbon-chain/nnp-predict/nnp-predict.log | 644 +++ .../carbon-chain/nnp-predict/output.data | 17 + .../carbon-chain/nnp-predict/scaling.data | 61 + .../carbon-chain/nnp-predict/weights.001.data | 381 ++ .../carbon-chain/nnp-predict/weights.006.data | 501 ++ .../nnp-predict/weightse.001.data | 631 +++ .../nnp-predict/weightse.006.data | 811 +++ src/interface/LAMMPS/fix.cpp | 4642 +++++++++++++++ src/interface/LAMMPS/fix_nnp.cpp | 1582 ++++++ src/interface/LAMMPS/fix_nnp.h | 194 + src/interface/LAMMPS/fix_qeq_gaussian.cpp | 1169 ++++ src/interface/LAMMPS/fix_qeq_gaussian.h | 145 + src/interface/LAMMPS/pair_nnp.cpp | 469 ++ src/interface/LAMMPS/pair_nnp.h | 78 + src/interface/LAMMPS/pair_nnp_external.cpp | 332 ++ src/interface/LAMMPS/pair_nnp_external.h | 55 + .../LAMMPS/src/USER-NNP/pair_nnp.cpp | 4 +- src/libnnpif/LAMMPS/InterfaceLammps.cpp | 51 +- src/libnnpif/LAMMPS/InterfaceLammps.h | 19 +- 55 files changed, 21228 insertions(+), 23 deletions(-) create mode 100644 examples/interface-LAMMPS/carbon-chain/.DS_Store create mode 100644 examples/interface-LAMMPS/carbon-chain/lammps-nnp/.DS_Store create mode 100644 examples/interface-LAMMPS/carbon-chain/lammps-nnp/carbon-chain.data create mode 100644 examples/interface-LAMMPS/carbon-chain/lammps-nnp/carbon-chain.data-eg create mode 100644 examples/interface-LAMMPS/carbon-chain/lammps-nnp/carbon-chain.data-mod create mode 100644 examples/interface-LAMMPS/carbon-chain/lammps-nnp/carbon-chain.data-org create mode 100644 examples/interface-LAMMPS/carbon-chain/lammps-nnp/carbon-chain.data-q0 create mode 100644 examples/interface-LAMMPS/carbon-chain/lammps-nnp/carbon-chain.data-sameq create mode 100644 examples/interface-LAMMPS/carbon-chain/lammps-nnp/carbond-chain.data create mode 100644 examples/interface-LAMMPS/carbon-chain/lammps-nnp/md-external.lmp create mode 100644 examples/interface-LAMMPS/carbon-chain/lammps-nnp/md.lmp create mode 100644 examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/debug.out create mode 100644 examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/energy.out create mode 100644 examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/external.out create mode 100644 examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/hardness.001.data create mode 100644 examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/hardness.006.data create mode 100644 examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/input.data create mode 100644 examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/input.data-org create mode 100644 examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/input.nn create mode 100644 examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/nnatoms.out create mode 100644 examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/nnforces.out create mode 100644 examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/nnp-predict.log create mode 100644 examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/output.data create mode 100644 examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/scaling.data create mode 100644 examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/structure.out create mode 100644 examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/weights.001.data create mode 100644 examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/weights.006.data create mode 100644 examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/weightse.001.data create mode 100644 examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/weightse.006.data create mode 100644 examples/interface-LAMMPS/carbon-chain/nnp-predict/energy.out create mode 100644 examples/interface-LAMMPS/carbon-chain/nnp-predict/hardness.001.data create mode 100644 examples/interface-LAMMPS/carbon-chain/nnp-predict/hardness.006.data create mode 100644 examples/interface-LAMMPS/carbon-chain/nnp-predict/input.data create mode 100644 examples/interface-LAMMPS/carbon-chain/nnp-predict/input.nn create mode 100644 examples/interface-LAMMPS/carbon-chain/nnp-predict/nnatoms.out create mode 100644 examples/interface-LAMMPS/carbon-chain/nnp-predict/nnforces.out create mode 100644 examples/interface-LAMMPS/carbon-chain/nnp-predict/nnp-predict.log create mode 100644 examples/interface-LAMMPS/carbon-chain/nnp-predict/output.data create mode 100644 examples/interface-LAMMPS/carbon-chain/nnp-predict/scaling.data create mode 100644 examples/interface-LAMMPS/carbon-chain/nnp-predict/weights.001.data create mode 100644 examples/interface-LAMMPS/carbon-chain/nnp-predict/weights.006.data create mode 100644 examples/interface-LAMMPS/carbon-chain/nnp-predict/weightse.001.data create mode 100644 examples/interface-LAMMPS/carbon-chain/nnp-predict/weightse.006.data create mode 100644 src/interface/LAMMPS/fix.cpp create mode 100644 src/interface/LAMMPS/fix_nnp.cpp create mode 100644 src/interface/LAMMPS/fix_nnp.h create mode 100644 src/interface/LAMMPS/fix_qeq_gaussian.cpp create mode 100644 src/interface/LAMMPS/fix_qeq_gaussian.h create mode 100644 src/interface/LAMMPS/pair_nnp.cpp create mode 100644 src/interface/LAMMPS/pair_nnp.h create mode 100644 src/interface/LAMMPS/pair_nnp_external.cpp create mode 100644 src/interface/LAMMPS/pair_nnp_external.h diff --git a/examples/interface-LAMMPS/carbon-chain/.DS_Store b/examples/interface-LAMMPS/carbon-chain/.DS_Store new file mode 100644 index 0000000000000000000000000000000000000000..03e746d7795a4f85c524d2b38001dbe4d2462a00 GIT binary patch literal 6148 zcmeHK!A`Sjzqo_IkCRH}m1nZKrR5bN3Zk%9xUzfE z*iM{e6gQpW1>T)FNzXO*X%q$Tw&R}p-Eq6PaTtY(d$O7^`jgj}Bcp%;yt(J1s{ zHIA)2gvg70yI7h`8vA9rQ)^7ia#F8X%5t~1H=X81X{&m0-09!lPadX^Pnuv3-=dOr zgEM#rW8qr8_&RW5wwSmu;MN|7K@{FV|7`HtpoGK#F+dFbK?clLCRYF8+-b_h05R~r z4B-ACK@ly3sYbPRK%+_kz#O=hfQ_{T=17B6dWw)BJ zHgmSltrE{#3EBZg!MIf8dkPrpD27-(iZ?-(fM22kXccffC}7|0@{r);})-!y|sBc>$L^GgImoH+ze}{Ab2|ldOOC( f+VR?pqORB)_iN%D=yc?r4&={(=|ZCdw^ra6E`Sv~ literal 0 HcmV?d00001 diff --git a/examples/interface-LAMMPS/carbon-chain/lammps-nnp/carbon-chain.data b/examples/interface-LAMMPS/carbon-chain/lammps-nnp/carbon-chain.data new file mode 100644 index 0000000000..6cf458b3bc --- /dev/null +++ b/examples/interface-LAMMPS/carbon-chain/lammps-nnp/carbon-chain.data @@ -0,0 +1,24 @@ +Carbon chain, first structure from input.data + +12 atoms + +2 atom types + + -12.94 12.67 xlo xhi + -0.36 1.20 ylo yhi + -0.67 1.17 zlo zhi + +Atoms + +1 2 0.0 1.17284095486 -0.172504222684 -0.667448516865 +2 2 0.0 -1.1595434822 -0.350641000445 -0.467598107194 +3 2 0.0 3.72594054969 -0.0837975179097 -0.229777168673 +4 2 0.0 -3.69146983116 -0.334172643167 -0.21088223315 +5 2 0.0 6.07758586771 -0.166745226042 -0.145024035228 +6 2 0.0 -6.06809789367 -0.00253733508489 -0.0705357610724 +7 2 0.0 8.59164353464 -0.0806915075831 0.402236831619 +8 2 0.0 -8.60892564573 0.117192245354 0.0982851777904 +9 2 0.0 10.8705405815 0.51581338865 0.435826522093 +10 2 0.0 -10.8879581104 0.411807821319 0.694948565342 +11 1 0.0 12.661965991 1.19502446714 1.1691448209 +12 1 0.0 -12.9307322131 0.525058551796 0.728011456903 diff --git a/examples/interface-LAMMPS/carbon-chain/lammps-nnp/carbon-chain.data-eg b/examples/interface-LAMMPS/carbon-chain/lammps-nnp/carbon-chain.data-eg new file mode 100644 index 0000000000..fe9b3348b8 --- /dev/null +++ b/examples/interface-LAMMPS/carbon-chain/lammps-nnp/carbon-chain.data-eg @@ -0,0 +1,24 @@ +Carbon chain, first structure from input.data + +12 atoms + +2 atom types + + -12.94 12.67 xlo xhi + -0.36 1.20 ylo yhi + -0.67 1.17 zlo zhi + +Atoms + +1 2 -2.36E-03 1.1729073318400078 -1.7250595988097372E-01 -6.6741810230359422E-01 +2 2 -8.49E-03 -1.1595817453608341 -3.5063784106789647E-01 -4.6759951235815161E-01 +3 2 -1.05E-02 3.7259094240411681 -8.3808446129817402E-02 -2.2980808620118351E-01 +4 2 -7.14E-03 -3.6915315204094927 -3.3414993292840278E-01 -2.1088572536199013E-01 +5 2 8.15E-04 6.0775914248949645 -1.6674672212588620E-01 -1.4499820679122288E-01 +6 2 8.35E-04 -6.0680299107700124 -2.5620260955245030E-03 -7.0543207699589230E-02 +7 2 -2.85E-02 8.5916667587931013 -8.0658783933167305E-02 4.0220650606187225E-01 +8 2 -3.24E-02 -8.6089840636623833 0.11721101618520001 9.8323591084281514E-02 +9 2 -6.05E-02 10.870494591100982 5.1580223738887498E-01 4.3585444122535055E-01 +10 2 -5.61E-02 -10.887890663537627 4.1179249277052421E-01 6.9490967680382398E-01 +11 1 1.01E-01 12.661796981509699 1.1948282077976258 1.1689054257962741 +12 1 1.02E-01 -12.930485451086453 5.2506382642642058E-01 7.2809053422821779E-01 diff --git a/examples/interface-LAMMPS/carbon-chain/lammps-nnp/carbon-chain.data-mod b/examples/interface-LAMMPS/carbon-chain/lammps-nnp/carbon-chain.data-mod new file mode 100644 index 0000000000..24c09512e6 --- /dev/null +++ b/examples/interface-LAMMPS/carbon-chain/lammps-nnp/carbon-chain.data-mod @@ -0,0 +1,24 @@ +Carbon chain, first structure from input.data + +12 atoms + +2 atom types + + -12.94 12.67 xlo xhi + -0.36 1.20 ylo yhi + -0.67 1.17 zlo zhi + +Atoms + +1 2 -2.35997196E-03 1.172907331840007 -1.7250595988097372E-01 -6.6741810230359422E-01 +2 2 -8.49071586E-03 -1.159581745360834 -3.5063784106789647E-01 -4.6759951235815161E-01 +3 2 -1.05341133E-02 3.725909424041168 -8.3808446129817402E-02 -2.2980808620118351E-01 +4 2 -7.15563490E-03 -3.691531520409492 -3.3414993292840278E-01 -2.1088572536199013E-01 +5 2 8.14623403E-04 6.077591424894964 -1.6674672212588620E-01 -1.4499820679122288E-01 +6 2 8.34327483E-04 -6.068029910770012 -2.5620260955245030E-03 -7.0543207699589230E-02 +7 2 -2.83459938E-02 8.591666758793101 -8.0658783933167305E-02 4.0220650606187225E-01 +8 2 -3.24586443E-02 -8.608984063662383 0.11721101618520001 9.8323591084281514E-02 +9 2 -6.06473430E-02 10.870494591100982 5.1580223738887498E-01 4.3585444122535055E-01 +10 2 -5.61417786E-02 -10.887890663537627 4.1179249277052421E-01 6.9490967680382398E-01 +11 1 1.01543794E-01 12.661796981509699 1.1948282077976258 1.1689054257962741 +12 1 1.02941451E-01 -12.930485451086453 5.2506382642642058E-01 7.2809053422821779E-01 diff --git a/examples/interface-LAMMPS/carbon-chain/lammps-nnp/carbon-chain.data-org b/examples/interface-LAMMPS/carbon-chain/lammps-nnp/carbon-chain.data-org new file mode 100644 index 0000000000..3ea43476f1 --- /dev/null +++ b/examples/interface-LAMMPS/carbon-chain/lammps-nnp/carbon-chain.data-org @@ -0,0 +1,24 @@ +Carbon chain, first structure from input.data + +12 atoms + +2 atom types + + -12.94 12.67 xlo xhi + -0.36 1.20 ylo yhi + -0.67 1.17 zlo zhi + +Atoms + +1 2 -2.35997196E-03 1.17284095486 -0.172504222684 -0.667448516865 +2 2 -8.49071586E-03 -1.1595434822 -0.350641000445 -0.467598107194 +3 2 -1.05341133E-02 3.72594054969 -0.0837975179097 -0.229777168673 +4 2 -7.15563490E-03 -3.69146983116 -0.334172643167 -0.21088223315 +5 2 8.14623403E-04 6.07758586771 -0.166745226042 -0.145024035228 +6 2 8.34327483E-04 -6.06809789367 -0.00253733508489 -0.0705357610724 +7 2 -2.83459938E-02 8.59164353464 -0.0806915075831 0.402236831619 +8 2 -3.24586443E-02 -8.60892564573 0.117192245354 0.0982851777904 +9 2 -6.06473430E-02 10.8705405815 0.51581338865 0.435826522093 +10 2 -5.61417786E-02 -10.8879581104 0.411807821319 0.694948565342 +11 1 1.01543794E-01 12.661965991 1.19502446714 1.1691448209 +12 1 1.02941451E-01 -12.9307322131 0.525058551796 0.728011456903 diff --git a/examples/interface-LAMMPS/carbon-chain/lammps-nnp/carbon-chain.data-q0 b/examples/interface-LAMMPS/carbon-chain/lammps-nnp/carbon-chain.data-q0 new file mode 100644 index 0000000000..6cf458b3bc --- /dev/null +++ b/examples/interface-LAMMPS/carbon-chain/lammps-nnp/carbon-chain.data-q0 @@ -0,0 +1,24 @@ +Carbon chain, first structure from input.data + +12 atoms + +2 atom types + + -12.94 12.67 xlo xhi + -0.36 1.20 ylo yhi + -0.67 1.17 zlo zhi + +Atoms + +1 2 0.0 1.17284095486 -0.172504222684 -0.667448516865 +2 2 0.0 -1.1595434822 -0.350641000445 -0.467598107194 +3 2 0.0 3.72594054969 -0.0837975179097 -0.229777168673 +4 2 0.0 -3.69146983116 -0.334172643167 -0.21088223315 +5 2 0.0 6.07758586771 -0.166745226042 -0.145024035228 +6 2 0.0 -6.06809789367 -0.00253733508489 -0.0705357610724 +7 2 0.0 8.59164353464 -0.0806915075831 0.402236831619 +8 2 0.0 -8.60892564573 0.117192245354 0.0982851777904 +9 2 0.0 10.8705405815 0.51581338865 0.435826522093 +10 2 0.0 -10.8879581104 0.411807821319 0.694948565342 +11 1 0.0 12.661965991 1.19502446714 1.1691448209 +12 1 0.0 -12.9307322131 0.525058551796 0.728011456903 diff --git a/examples/interface-LAMMPS/carbon-chain/lammps-nnp/carbon-chain.data-sameq b/examples/interface-LAMMPS/carbon-chain/lammps-nnp/carbon-chain.data-sameq new file mode 100644 index 0000000000..c8b9d39be1 --- /dev/null +++ b/examples/interface-LAMMPS/carbon-chain/lammps-nnp/carbon-chain.data-sameq @@ -0,0 +1,24 @@ +Carbon chain, first structure from input.data + +12 atoms + +2 atom types + + -12.94 12.67 xlo xhi + -0.36 1.20 ylo yhi + -0.67 1.17 zlo zhi + +Atoms + +1 2 -2.3599719595358937E-03 1.1729073318400078 -1.7250595988097372E-01 -6.6741810230359422E-01 +2 2 -8.4907158646713859E-03 -1.1595817453608341 -3.5063784106789647E-01 -4.6759951235815161E-01 +3 2 -1.0534113290044665E-02 3.7259094240411681 -8.3808446129817402E-02 -2.2980808620118351E-01 +4 2 -7.1556348953342435E-03 -3.6915315204094927 -3.3414993292840278E-01 -2.1088572536199013E-01 +5 2 8.1462340324302566E-04 6.0775914248949645 -1.6674672212588620E-01 -1.4499820679122288E-01 +6 2 8.3432748292313285E-04 -6.0680299107700124 -2.5620260955245030E-03 -7.0543207699589230E-02 +7 2 -2.8345993789409479E-02 8.5916667587931013 -8.0658783933167305E-02 4.0220650606187225E-01 +8 2 -3.2458644274754651E-02 -8.6089840636623833 0.11721101618520001 9.8323591084281514E-02 +9 2 -6.0647343034107404E-02 10.870494591100982 5.1580223738887498E-01 4.3585444122535055E-01 +10 2 -5.6141778584216068E-02 -10.887890663537627 4.1179249277052421E-01 6.9490967680382398E-01 +11 1 1.0154379417885089E-01 12.661796981509699 1.1948282077976258 1.1689054257962741 +12 1 1.0294145062705674E-01 -12.930485451086453 5.2506382642642058E-01 7.2809053422821779E-01 diff --git a/examples/interface-LAMMPS/carbon-chain/lammps-nnp/carbond-chain.data b/examples/interface-LAMMPS/carbon-chain/lammps-nnp/carbond-chain.data new file mode 100644 index 0000000000..24c09512e6 --- /dev/null +++ b/examples/interface-LAMMPS/carbon-chain/lammps-nnp/carbond-chain.data @@ -0,0 +1,24 @@ +Carbon chain, first structure from input.data + +12 atoms + +2 atom types + + -12.94 12.67 xlo xhi + -0.36 1.20 ylo yhi + -0.67 1.17 zlo zhi + +Atoms + +1 2 -2.35997196E-03 1.172907331840007 -1.7250595988097372E-01 -6.6741810230359422E-01 +2 2 -8.49071586E-03 -1.159581745360834 -3.5063784106789647E-01 -4.6759951235815161E-01 +3 2 -1.05341133E-02 3.725909424041168 -8.3808446129817402E-02 -2.2980808620118351E-01 +4 2 -7.15563490E-03 -3.691531520409492 -3.3414993292840278E-01 -2.1088572536199013E-01 +5 2 8.14623403E-04 6.077591424894964 -1.6674672212588620E-01 -1.4499820679122288E-01 +6 2 8.34327483E-04 -6.068029910770012 -2.5620260955245030E-03 -7.0543207699589230E-02 +7 2 -2.83459938E-02 8.591666758793101 -8.0658783933167305E-02 4.0220650606187225E-01 +8 2 -3.24586443E-02 -8.608984063662383 0.11721101618520001 9.8323591084281514E-02 +9 2 -6.06473430E-02 10.870494591100982 5.1580223738887498E-01 4.3585444122535055E-01 +10 2 -5.61417786E-02 -10.887890663537627 4.1179249277052421E-01 6.9490967680382398E-01 +11 1 1.01543794E-01 12.661796981509699 1.1948282077976258 1.1689054257962741 +12 1 1.02941451E-01 -12.930485451086453 5.2506382642642058E-01 7.2809053422821779E-01 diff --git a/examples/interface-LAMMPS/carbon-chain/lammps-nnp/md-external.lmp b/examples/interface-LAMMPS/carbon-chain/lammps-nnp/md-external.lmp new file mode 100644 index 0000000000..62b189b324 --- /dev/null +++ b/examples/interface-LAMMPS/carbon-chain/lammps-nnp/md-external.lmp @@ -0,0 +1,49 @@ +############################################################################### +# MD simulation for carbon chain +############################################################################### + +############################################################################### +# VARIABLES +############################################################################### +clear +# Configuration files +variable cfgFile string "carbon-chain.data" +# Timesteps +variable numSteps equal 5 +variable dt equal 0.0005 +# NN +variable nnpCutoff equal 8.01 +variable nnpDir string "nnp-data" +# Masses +variable mass_H equal 1.00794 +variable mass_O equal 15.9994 + +############################################################################### +# GENERAL SETUP +############################################################################### +units metal +boundary s s s +atom_style atomic +read_data ${cfgFile} +mass 1 ${mass_H} +mass 2 ${mass_O} +timestep ${dt} +thermo 1 + +############################################################################### +# NN +############################################################################### +pair_style nnp/external "H C" dir ${nnpDir} command "/Users/emirkocer/CLionProjects/JonasRuNNer/build/RuNNer-gaussian.x" cflength 1.0 cfenergy 1.0 +#pair_style nnp/external "H C" dir ${nnpDir} command "nnp-predict 0" cflength 1.0 cfenergy 1.0 +pair_coeff * * ${nnpCutoff} + +############################################################################### +# INTEGRATOR +############################################################################### +fix INT all nve +#dump 1 all atom 1 traj.dump + +############################################################################### +# SIMULATION +############################################################################### +run ${numSteps} diff --git a/examples/interface-LAMMPS/carbon-chain/lammps-nnp/md.lmp b/examples/interface-LAMMPS/carbon-chain/lammps-nnp/md.lmp new file mode 100644 index 0000000000..9df445c8d0 --- /dev/null +++ b/examples/interface-LAMMPS/carbon-chain/lammps-nnp/md.lmp @@ -0,0 +1,50 @@ +############################################################################### +# MD simulation for carbon chain +############################################################################### + +############################################################################### +# VARIABLES +############################################################################### +clear +# Configuration files +variable cfgFile string "carbon-chain.data" +# Timesteps +variable numSteps equal 0 +variable dt equal 0.0005 +# NN +variable nnpCutoff equal 8.01 +variable nnpDir string "nnp-data" +# Masses +variable mass_H equal 1.00794 +variable mass_C equal 12.0107 + +############################################################################### +# GENERAL SETUP +############################################################################### +units metal +boundary s s s +atom_style charge +read_data ${cfgFile} +mass 1 ${mass_H} +mass 2 ${mass_C} +timestep ${dt} +thermo 1 + +############################################################################### +# NN +############################################################################### +pair_style nnp dir ${nnpDir} showew no showewsum 10 resetew no maxew 100 cflength 1.0 cfenergy 1.0 emap "1:H,2:C" +pair_coeff * * ${nnpCutoff} +fix 1 all nnp 1 1.0 2.0 1.0e-6 nnp + + +############################################################################### +# INTEGRATOR +############################################################################### +fix INT all nve +#dump 1 all atom 1 traj.dump + +############################################################################### +# SIMULATION +############################################################################### +run ${numSteps} diff --git a/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/debug.out b/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/debug.out new file mode 100644 index 0000000000..a06fa562bd --- /dev/null +++ b/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/debug.out @@ -0,0 +1 @@ + 00000000000000000000 diff --git a/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/energy.out b/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/energy.out new file mode 100644 index 0000000000..acd0246e87 --- /dev/null +++ b/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/energy.out @@ -0,0 +1,16 @@ +################################################################################ +# Energy comparison. +################################################################################ +# Col Name Description +################################################################################ +# 1 conf Configuration index (starting with 1). +# 2 natoms Number of atoms in configuration. +# 3 Eref Reference potential energy. +# 4 Ennp Potential energy predicted by NNP. +# 5 Ediff Difference in energy per atom between reference and NNP prediction. +# 6 E_offset Sum of atomic offset energies (included in column Ennp). +######################################################################################################################### +# 1 2 3 4 5 6 +# conf natoms Eref Ennp Ediff E_offset +######################################################################################################################### + 1 12 0.0000000000000000E+00 -3.8161081273904063E+02 3.1800901061586718E+01 -3.7839893392473289E+02 diff --git a/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/external.out b/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/external.out new file mode 100644 index 0000000000..11c84b4ce9 --- /dev/null +++ b/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/external.out @@ -0,0 +1,497 @@ + ------------------------------------------------------------- + ---------------------- Welcome to the ----------------------- + RuNNer Neural Network Energy Representation - RuNNer + ---------- (c) 2008-2020 Prof. Dr. Joerg Behler ---------- + ---------- Georg-August-Universitaet Goettingen ---------- + ---------- Theoretische Chemie ---------- + ---------- Tammannstr. 6 ---------- + ---------- 37077 Goettingen, Germany ---------- + ------------------------------------------------------------- + ------------------------------------------------------------- + This program is free software: you can redistribute it and/or modify it + under the terms of the GNU General Public License as published by the + Free Software Foundation, either version 3 of the License, or + (at your option) any later version. + + This program is distributed in the hope that it will be useful, but + WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY + or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License + for more details. + + You should have received a copy of the GNU General Public License along + with this program. If not, see http://www.gnu.org/licenses. + ------------------------------------------------------------- + ------------------------------------------------------------- + When using RuNNer, please cite the following papers: + J. Behler, Angew. Chem. Int. Ed. 56, 12828 (2017). + J. Behler, Int. J. Quant. Chem. 115, 1032 (2015). + ------------------------------------------------------------- + Whenever using high-dimensional NNPs irrespective of the Code please cite: + J. Behler and M. Parrinello, Phys. Rev. Lett. 98, 146401 (2007). + ------------------------------------------------------------- + The reference for the atom-centered symmetry functions is: + J. Behler, J. Chem. Phys. 134, 074106 (2011). + ------------------------------------------------------------- + For high-dimensional NNs including electrostatics: + N. Artrith, T. Morawietz, and J. Behler, Phys. Rev. B 83, 153101 (2011). + ------------------------------------------------------------- + ------------------------------------------------------------- + RuNNer has been written by Joerg Behler + + *** with contributions from some friends *** + + Tobias Morawietz - Nguyen Widrow weights and electrostatic screening + Jovan Jose Kochumannil Varghese - Pair symmetry functions and pair NNPs + Michael Gastegger and Philipp Marquetand - element decoupled Kalman filter + Andreas Singraber - more efficient symmetry function type 3 implementation + Sinja Klees and Mariana Rossi - some infrastructure for i-Pi compatibility + Emir Kocer - Symmetry function groups + Fenfei Wei and Emir Kocer - Hessian, frequencies and normal modes + Alexander Knoll - vdW corrections long ranged + ------------------------------------------------------------- + ------------------------------------------------------------- + General job information: + ------------------------------------------------------------- + Executing host : Emir-MacBook-Pro.loc + User name : emirkocer + Starting date : 8. 2.2021 + Starting time : 10 h 29 min + Working directory : + ------------------------------------------------------------- + ------------------------------------------------------------- + Serial run requested + ------------------------------------------------------------- + Reading control parameters from input.nn + ============================================================= + ------------------------------------------------------------- + ### WARNING ### use_atom_charges is switched on for electrostatic NN + WARNING: reducing points_in_memory to max_num_atoms 12 + ============================================================= + General input parameters: + ------------------------------------------------------------- + Short range NN is on + Electrostatic NN is off + vdW corrections switched off + ------------------------------------------------------------- + RuNNer nn_type_short 3 + RuNNer is started in mode for prediction (3) + debugging mode is F + parallelization mode 1 + enable detailed time measurement F + using symmetry function groups F + silent mode F + NN force check F + number of elements 2 + elements (sorted): + 1 H + 6 C + seed for random number generator 10 + random number generator type 5 + remove free atom reference energies T + remove vdw dispersion energy and forces F + shortest allowed bond in structure 0.400 + Cutoff_type for symmetry function is 2 + Cutoff_alpha for inner cutoff radius is 0.000 + ------------------------------------------------------------- + Short range NN specifications: + ------------------------------------------------------------- + global hidden layers short range NN 2 + global nodes hidden layers short NN 10 10 + global activation functions short ttl + ------------------------------------------------------------- + Electrostatic specifications: + ------------------------------------------------------------- + electrostatic_type (nn_type_elec) 0 + Ewald alpha 0.000 + Ewald cutoff 0.000 + Ewald kmax 0 + Screening electrostatics 4.800000 8.000000 + ------------------------------------------------------------- + Parameters for symmetry function generation: short range part: + ------------------------------------------------------------- + using forces for fitting T + using atomic energies for fitting F + ------------------------------------------------------------- + Options for prediction mode: + ------------------------------------------------------------- + rescale symmetry functions T + remove CMS from symmetry functions T + rescale atomic charges F + remove CMS from atomic charges F + Reading formatted files + calculation of analytic forces T + calculation of analytic Hessian F + calculation of analytic stress F + write symmetry functions F + prepare md F + ============================================================= + Element pairs: 3 , shortest distance (Bohr) + pair 2 H C 2.046 + pair 3 C C 2.348 + ============================================================= + => short range NN weights type 3 H 381 + => short range NN weights type 3 C 501 + => electrostatic NN weights H 631 + => electrostatic NN weights C 811 + ------------------------------------------------------------- + ------------------------------------------------------------- + Atomic reference energies read from input.nn: + H -0.45890731 + C -37.74811193 + ------------------------------------------------------------- + ------------------------------------------------- + Atomic short range NN for element: H + architecture 25 10 10 1 + ------------------------------------------------- + 1 G t t l + 2 G t t + 3 G t t + 4 G t t + 5 G t t + 6 G t t + 7 G t t + 8 G t t + 9 G t t + 10 G t t + 11 G + 12 G + 13 G + 14 G + 15 G + 16 G + 17 G + 18 G + 19 G + 20 G + 21 G + 22 G + 23 G + 24 G + 25 G + ------------------------------------------------- + Atomic short range NN for element: C + architecture 37 10 10 1 + ------------------------------------------------- + 1 G t t l + 2 G t t + 3 G t t + 4 G t t + 5 G t t + 6 G t t + 7 G t t + 8 G t t + 9 G t t + 10 G t t + 11 G + 12 G + 13 G + 14 G + 15 G + 16 G + 17 G + 18 G + 19 G + 20 G + 21 G + 22 G + 23 G + 24 G + 25 G + 26 G + 27 G + 28 G + 29 G + 30 G + 31 G + 32 G + 33 G + 34 G + 35 G + 36 G + 37 G + --------------------------------------------------- + Electrostatic NN for element: H + architecture 24 15 15 1 + --------------------------------------------------- + 1 G t t l + 2 G t t + 3 G t t + 4 G t t + 5 G t t + 6 G t t + 7 G t t + 8 G t t + 9 G t t + 10 G t t + 11 G t t + 12 G t t + 13 G t t + 14 G t t + 15 G t t + 16 G + 17 G + 18 G + 19 G + 20 G + 21 G + 22 G + 23 G + 24 G + --------------------------------------------------- + Electrostatic NN for element: C + architecture 36 15 15 1 + --------------------------------------------------- + 1 G t t l + 2 G t t + 3 G t t + 4 G t t + 5 G t t + 6 G t t + 7 G t t + 8 G t t + 9 G t t + 10 G t t + 11 G t t + 12 G t t + 13 G t t + 14 G t t + 15 G t t + 16 G + 17 G + 18 G + 19 G + 20 G + 21 G + 22 G + 23 G + 24 G + 25 G + 26 G + 27 G + 28 G + 29 G + 30 G + 31 G + 32 G + 33 G + 34 G + 35 G + 36 G + ------------------------------------------------------------- + ------------------------------------------------------------- + short range atomic symmetry functions element H : + ------------------------------------------------------------- + 1 H 2 H 0.000 0.000 8.000 + 2 H 2 C 0.000 0.000 8.000 + 3 H 2 H 0.006 0.000 8.000 + 4 H 2 H 0.011 0.000 8.000 + 5 H 2 C 0.013 0.000 8.000 + 6 H 2 H 0.018 0.000 8.000 + 7 H 2 H 0.026 0.000 8.000 + 8 H 2 C 0.029 0.000 8.000 + 9 H 2 H 0.035 0.000 8.000 + 10 H 2 C 0.054 0.000 8.000 + 11 H 2 C 0.093 0.000 8.000 + 12 H 2 C 0.161 0.000 8.000 + 13 H 3 H C 0.000 -1.000 1.000 8.000 + 14 H 3 C C 0.000 -1.000 1.000 8.000 + 15 H 3 H C 0.000 1.000 1.000 8.000 + 16 H 3 C C 0.000 1.000 1.000 8.000 + 17 H 3 H C 0.000 -1.000 2.000 8.000 + 18 H 3 C C 0.000 -1.000 2.000 8.000 + 19 H 3 H C 0.000 1.000 2.000 8.000 + 20 H 3 C C 0.000 1.000 2.000 8.000 + 21 H 3 H C 0.000 1.000 4.000 8.000 + 22 H 3 C C 0.000 1.000 4.000 8.000 + 23 H 3 H C 0.000 1.000 8.000 8.000 + 24 H 3 C C 0.000 1.000 8.000 8.000 + ------------------------------------------------------------- + short range atomic symmetry functions element C : + ------------------------------------------------------------- + 1 C 2 H 0.000 0.000 8.000 + 2 C 2 C 0.000 0.000 8.000 + 3 C 2 C 0.010 0.000 8.000 + 4 C 2 H 0.013 0.000 8.000 + 5 C 2 C 0.023 0.000 8.000 + 6 C 2 H 0.029 0.000 8.000 + 7 C 2 C 0.041 0.000 8.000 + 8 C 2 H 0.054 0.000 8.000 + 9 C 2 C 0.065 0.000 8.000 + 10 C 2 H 0.093 0.000 8.000 + 11 C 2 C 0.103 0.000 8.000 + 12 C 2 H 0.161 0.000 8.000 + 13 C 3 H H 0.000 -1.000 1.000 8.000 + 14 C 3 H C 0.000 -1.000 1.000 8.000 + 15 C 3 C C 0.000 -1.000 1.000 8.000 + 16 C 3 H H 0.000 1.000 1.000 8.000 + 17 C 3 H C 0.000 1.000 1.000 8.000 + 18 C 3 C C 0.000 1.000 1.000 8.000 + 19 C 3 H H 0.000 -1.000 2.000 8.000 + 20 C 3 H C 0.000 -1.000 2.000 8.000 + 21 C 3 C C 0.000 -1.000 2.000 8.000 + 22 C 3 H H 0.000 1.000 2.000 8.000 + 23 C 3 H C 0.000 1.000 2.000 8.000 + 24 C 3 C C 0.000 1.000 2.000 8.000 + 25 C 3 H H 0.000 -1.000 4.000 8.000 + 26 C 3 H C 0.000 -1.000 4.000 8.000 + 27 C 3 C C 0.000 -1.000 4.000 8.000 + 28 C 3 H H 0.000 1.000 4.000 8.000 + 29 C 3 H C 0.000 1.000 4.000 8.000 + 30 C 3 C C 0.000 1.000 4.000 8.000 + 31 C 3 H H 0.000 -1.000 8.000 8.000 + 32 C 3 H C 0.000 -1.000 8.000 8.000 + 33 C 3 C C 0.000 -1.000 8.000 8.000 + 34 C 3 H H 0.000 1.000 8.000 8.000 + 35 C 3 H C 0.000 1.000 8.000 8.000 + 36 C 3 C C 0.000 1.000 8.000 8.000 + ------------------------------------------------------------- + Prediction Mode for all configurations + NNconfiguration: 1 Number of atoms: 12 + ------------------------------------------------------------- + begin + atom -8.608984064 0.117211016 0.098323591 C 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 + atom -10.887890664 0.411792493 0.694909677 C 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 + atom -12.930485451 0.525063826 0.728090534 H 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 + atom -3.691531520 -0.334149933 -0.210885725 C 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 + atom -6.068029911 -0.002562026 -0.070543208 C 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 + atom 1.172907332 -0.172505960 -0.667418102 C 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 + atom -1.159581745 -0.350637841 -0.467599512 C 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 + atom 3.725909424 -0.083808446 -0.229808086 C 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 + atom 6.077591425 -0.166746722 -0.144998207 C 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 + atom 8.591666759 -0.080658784 0.402206506 C 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 + atom 10.870494591 0.515802237 0.435854441 C 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 + atom 12.661796982 1.194828208 1.168905426 H 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 + energy 0.00000000 + charge 0.00000000 + end + ------------------------------------------------------------- + ============================================================= + Short range symmetry function values for element H + Training set: min max average range + 1 0.00000000 0.16847433 0.05143660 0.16847433 + 2 0.30405858 0.41710478 0.34591559 0.11304620 + 3 0.00000000 0.15946523 0.04769325 0.15946523 + 4 0.00000000 0.15232677 0.04478431 0.15232677 + 5 0.27036724 0.37728930 0.31224289 0.10692206 + 6 0.00000000 0.14286655 0.04100957 0.14286655 + 7 0.00000000 0.13277213 0.03708637 0.13277213 + 8 0.23624129 0.33657312 0.27800313 0.10033183 + 9 0.00000000 0.12226589 0.03312272 0.12226589 + 10 0.19404378 0.28607654 0.23585771 0.09203276 + 11 0.14641396 0.23097961 0.18800041 0.08456565 + 12 0.09432878 0.16744424 0.13330093 0.07311545 + 13 0.00000000 0.00394060 0.00076628 0.00394060 + 14 0.00000000 0.00217985 0.00039524 0.00217985 + 15 0.00000000 0.02261515 0.00668807 0.02261515 + 16 0.00679906 0.01478606 0.00985450 0.00798700 + 17 0.00000000 0.00075421 0.00011847 0.00075421 + 18 0.00000000 0.00030711 0.00003118 0.00030711 + 19 0.00000000 0.02017145 0.00604027 0.02017145 + 20 0.00644757 0.01299704 0.00949044 0.00654947 + 21 0.00000000 0.01674922 0.00500244 0.01674922 + 22 0.00579909 0.01111309 0.00884495 0.00531401 + 23 0.00000000 0.01266231 0.00356524 0.01266231 + 24 0.00441798 0.01101955 0.00782196 0.00660157 + ============================================================= + Short range symmetry function values for element C + Training set: min max average range + 1 0.00000000 0.52808592 0.08649996 0.52808592 + 2 0.24355100 0.57639765 0.47819195 0.33284665 + 3 0.22048695 0.52746937 0.43763560 0.30698242 + 4 0.00000000 0.50353455 0.07807973 0.50353455 + 5 0.19509715 0.47330565 0.39251071 0.27820850 + 6 0.00000000 0.47487956 0.06951771 0.47487956 + 7 0.16625451 0.41178373 0.34093485 0.24552922 + 8 0.00000000 0.43333727 0.05897878 0.43333727 + 9 0.13622094 0.34796466 0.28640072 0.21174372 + 10 0.00000000 0.37567165 0.04701155 0.37567165 + 11 0.10158128 0.27309231 0.22197774 0.17151103 + 12 0.00000000 0.29287798 0.03333335 0.29287798 + 13 0.00000000 0.01526781 0.00060792 0.01526781 + 14 0.00000000 0.02036732 0.00232310 0.02036732 + 15 0.00000000 0.00665803 0.00399047 0.00665803 + 16 0.00000000 0.00928448 0.00032410 0.00928448 + 17 0.00000000 0.02498584 0.00280302 0.02498584 + 18 0.00352236 0.01252347 0.00802997 0.00900111 + 19 0.00000000 0.01192185 0.00042997 0.01192185 + 20 0.00000000 0.01555842 0.00202393 0.01555842 + 21 0.00000000 0.00651859 0.00394164 0.00651859 + 22 0.00000000 0.00382338 0.00014615 0.00382338 + 23 0.00000000 0.02344629 0.00250385 0.02344629 + 24 0.00351299 0.01243332 0.00798114 0.00892033 + 25 0.00000000 0.00867873 0.00022911 0.00867873 + 26 0.00000000 0.01071420 0.00169575 0.01071420 + 27 0.00000000 0.00638443 0.00387839 0.00638443 + 28 0.00000000 0.00175837 0.00006004 0.00175837 + 29 0.00000000 0.02109576 0.00231908 0.02109576 + 30 0.00350470 0.01233977 0.00794786 0.00883507 + 31 0.00000000 0.00469998 0.00006919 0.00469998 + 32 0.00000000 0.01070123 0.00135740 0.01070123 + 33 0.00000000 0.00633887 0.00375782 0.00633887 + 34 0.00000000 0.00094265 0.00002301 0.00094265 + 35 0.00000000 0.01713776 0.00211168 0.01713776 + 36 0.00347687 0.01215547 0.00788315 0.00867860 + ------------------------------------------------------------- + eshortmin from scaling.data: -0.2691374625 + eshortmax from scaling.data: -0.2381480047 + ------------------------------------------------------------- + ------------------------------------------------------------- + NN sum of free atom energies,short range and electrostatic energy for configuration 1 + NN sum of free atom energies 0.00000000 Ha + NN short range energy -381.61079700 Ha + NN electrostatic energy -0.00001574 Ha + NN vdw dispersion energy 0.00000000 Ha + NNenergy -381.61081274 Ha + ------------------------------------------------------------- + NN atomenergies with configuration 1 +NNatomenergy 1 C -37.952909 +NNatomenergy 2 C -37.919421 +NNatomenergy 3 H -0.880328 +NNatomenergy 4 C -38.022413 +NNatomenergy 5 C -38.018132 +NNatomenergy 6 C -38.020613 +NNatomenergy 7 C -38.009915 +NNatomenergy 8 C -38.018981 +NNatomenergy 9 C -38.012933 +NNatomenergy 10 C -37.952059 +NNatomenergy 11 C -37.922947 +NNatomenergy 12 H -0.880147 + ------------------------------------------------------------- + NNcharges for configuration 1 + NNcharge 1 -0.03245864 + NNcharge 2 -0.05614178 + NNcharge 3 0.10294145 + NNcharge 4 -0.00715563 + NNcharge 5 0.00083433 + NNcharge 6 -0.00235997 + NNcharge 7 -0.00849072 + NNcharge 8 -0.01053411 + NNcharge 9 0.00081462 + NNcharge 10 -0.02834599 + NNcharge 11 -0.06064734 + NNcharge 12 0.10154379 + ------------------------------------------------------------- + NN forces for the configuration 1 + NNforces 1 -0.03084848 0.00994372 0.02035300 Ha/Bohr + NNforces 2 0.03575321 -0.00812376 -0.02060840 Ha/Bohr + NNforces 3 0.00817873 0.00018015 0.00264405 Ha/Bohr + NNforces 4 -0.03267242 0.01204150 -0.00185729 Ha/Bohr + NNforces 5 0.03596400 -0.01308899 -0.00394444 Ha/Bohr + NNforces 6 0.03510320 -0.00092789 0.01613691 Ha/Bohr + NNforces 7 -0.02021497 0.00168076 -0.00075111 Ha/Bohr + NNforces 8 -0.01645840 -0.00579815 -0.01639606 Ha/Bohr + NNforces 9 0.00292959 -0.00079391 0.01370348 Ha/Bohr + NNforces 10 0.01224082 0.01734497 -0.01609327 Ha/Bohr + NNforces 11 -0.02441314 -0.00593162 0.01477905 Ha/Bohr + NNforces 12 -0.00556215 -0.00652678 -0.00796590 Ha/Bohr + ------------------------------------------------------------- + ------------------------------------------------------------- + extrapolation warnings for configuration 1 + extrapolation warnings (energy) 0 +extrapolation warnings (symmetry functions 0 + ------------------------------------------------------------- + Total runtime (s) : 0.014 + Total runtime (min): 0.000 + Total runtime (h) : 0.000 + Normal termination of RuNNer + ------------------------------------------------------------- diff --git a/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/hardness.001.data b/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/hardness.001.data new file mode 100644 index 0000000000..60e1493e7c --- /dev/null +++ b/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/hardness.001.data @@ -0,0 +1 @@ + 0.0088953312 diff --git a/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/hardness.006.data b/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/hardness.006.data new file mode 100644 index 0000000000..e8464ac99e --- /dev/null +++ b/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/hardness.006.data @@ -0,0 +1 @@ + 0.0661189426 diff --git a/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/input.data b/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/input.data new file mode 100644 index 0000000000..e85b80682b --- /dev/null +++ b/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/input.data @@ -0,0 +1,17 @@ +begin +comment +atom -8.6089840636623833E+00 1.1721101618520001E-01 9.8323591084281514E-02 C 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 +atom -1.0887890663537627E+01 4.1179249277052421E-01 6.9490967680382398E-01 C 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 +atom -1.2930485451086453E+01 5.2506382642642058E-01 7.2809053422821779E-01 H 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 +atom -3.6915315204094927E+00 -3.3414993292840278E-01 -2.1088572536199013E-01 C 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 +atom -6.0680299107700124E+00 -2.5620260955245030E-03 -7.0543207699589230E-02 C 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 +atom 1.1729073318400078E+00 -1.7250595988097372E-01 -6.6741810230359422E-01 C 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 +atom -1.1595817453608341E+00 -3.5063784106789647E-01 -4.6759951235815161E-01 C 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 +atom 3.7259094240411681E+00 -8.3808446129817402E-02 -2.2980808620118351E-01 C 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 +atom 6.0775914248949645E+00 -1.6674672212588620E-01 -1.4499820679122288E-01 C 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 +atom 8.5916667587931013E+00 -8.0658783933167305E-02 4.0220650606187225E-01 C 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 +atom 1.0870494591100982E+01 5.1580223738887498E-01 4.3585444122535055E-01 C 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 +atom 1.2661796981509699E+01 1.1948282077976258E+00 1.1689054257962741E+00 H 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 +energy 0.0000000000000000E+00 +charge 0.0000000000000000E+00 +end diff --git a/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/input.data-org b/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/input.data-org new file mode 100644 index 0000000000..e85b80682b --- /dev/null +++ b/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/input.data-org @@ -0,0 +1,17 @@ +begin +comment +atom -8.6089840636623833E+00 1.1721101618520001E-01 9.8323591084281514E-02 C 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 +atom -1.0887890663537627E+01 4.1179249277052421E-01 6.9490967680382398E-01 C 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 +atom -1.2930485451086453E+01 5.2506382642642058E-01 7.2809053422821779E-01 H 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 +atom -3.6915315204094927E+00 -3.3414993292840278E-01 -2.1088572536199013E-01 C 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 +atom -6.0680299107700124E+00 -2.5620260955245030E-03 -7.0543207699589230E-02 C 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 +atom 1.1729073318400078E+00 -1.7250595988097372E-01 -6.6741810230359422E-01 C 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 +atom -1.1595817453608341E+00 -3.5063784106789647E-01 -4.6759951235815161E-01 C 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 +atom 3.7259094240411681E+00 -8.3808446129817402E-02 -2.2980808620118351E-01 C 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 +atom 6.0775914248949645E+00 -1.6674672212588620E-01 -1.4499820679122288E-01 C 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 +atom 8.5916667587931013E+00 -8.0658783933167305E-02 4.0220650606187225E-01 C 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 +atom 1.0870494591100982E+01 5.1580223738887498E-01 4.3585444122535055E-01 C 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 +atom 1.2661796981509699E+01 1.1948282077976258E+00 1.1689054257962741E+00 H 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 +energy 0.0000000000000000E+00 +charge 0.0000000000000000E+00 +end diff --git a/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/input.nn b/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/input.nn new file mode 100644 index 0000000000..a53e0fa164 --- /dev/null +++ b/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/input.nn @@ -0,0 +1,185 @@ +## ############################################################# +### This is the input file for RuNNer +### ############################################################# +### General remarks: +### - commands can be switched off by using the # character at the BEGINNING of the line +### - the input file can be structured by blank lines and comment lines +### - the order of the keywords is arbitrary +### - if keywords are missing, default values will be used and written to runner.out +### - if mandatory keywords or keyword options are missing, RuNNer will stop with an error message + +### THIS INPUT.NN IS AN EXAMPLE, IT IS NOT A REALISTIC CASE +### It contains only a subset of all keywords + +######################################################################################################################## +### general keywords +######################################################################################################################## +use_electrostatics +use_short_nn +nnp_gen 4 # nnp_type_gen --> nnp_gen +runner_mode 3 +parallel_mode 1 +number_of_elements 2 +elements C H +random_seed 10 +random_number_type 5 +remove_atom_energies +atom_energy H -0.458907306351869 +atom_energy C -37.748111931202914 +initial_hardness H 10.0 ## fixed_atomhardness--> initial_hardness +initial_hardness C 10.0 +fixed_gausswidth H 0.585815056466 +fixed_gausswidth C 1.379499971678 +energy_threshold 100.0d0 +bond_threshold 0.4d0 +ewald_prec 1.0e-6 # for optimal combination of ewald parameters +screen_electrostatics 4.8 8.0 +######################################################################################################################## +### NN structure of the electrostatic-range NN +######################################################################################################################## +global_hidden_layers_electrostatic 2 +global_nodes_electrostatic 15 15 +global_activation_electrostatic t t l +global_hidden_layers_short 2 +global_nodes_short 10 10 +global_activation_short t t l +## element_hidden_layers_electrostatic needs to take care !!! should check the output +######################################################################################################################## +### symmetry function generation ( mode 1): +######################################################################################################################## +test_fraction 0.1 + +######################################################################################################################## +### symmetry function definitions (all modes): +######################################################################################################################## +cutoff_type 2 + + +# radial H H +symfunction H 2 H 0.000000 0.000000 8.000000 +symfunction H 2 H 0.006000 0.000000 8.000000 +symfunction H 2 H 0.011000 0.000000 8.000000 +symfunction H 2 H 0.018000 0.000000 8.000000 +symfunction H 2 H 0.026000 0.000000 8.000000 +symfunction H 2 H 0.035000 0.000000 8.000000 + +#radial C H +symfunction C 2 H 0.000000 0.000000 8.000000 +symfunction C 2 H 0.013000 0.000000 8.000000 +symfunction C 2 H 0.029000 0.000000 8.000000 +symfunction C 2 H 0.054000 0.000000 8.000000 +symfunction C 2 H 0.093000 0.000000 8.000000 +symfunction C 2 H 0.161000 0.000000 8.000000 + +symfunction H 2 C 0.000000 0.000000 8.000000 +symfunction H 2 C 0.013000 0.000000 8.000000 +symfunction H 2 C 0.029000 0.000000 8.000000 +symfunction H 2 C 0.054000 0.000000 8.000000 +symfunction H 2 C 0.093000 0.000000 8.000000 +symfunction H 2 C 0.161000 0.000000 8.000000 + +# radial C C +symfunction C 2 C 0.000000 0.000000 8.000000 +symfunction C 2 C 0.010000 0.000000 8.000000 +symfunction C 2 C 0.023000 0.000000 8.000000 +symfunction C 2 C 0.041000 0.000000 8.000000 +symfunction C 2 C 0.065000 0.000000 8.000000 +symfunction C 2 C 0.103000 0.000000 8.000000 + + +# +# angular + +symfunction C 3 C C 0.0 1.0 1.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 C C 0.0 1.0 2.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 C C 0.0 1.0 4.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 C C 0.0 1.0 8.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 C C 0.0 -1.0 1.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 C C 0.0 -1.0 2.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 C C 0.0 -1.0 4.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 C C 0.0 -1.0 8.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff + +symfunction C 3 H H 0.0 1.0 1.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 H H 0.0 1.0 2.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 H H 0.0 1.0 4.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 H H 0.0 1.0 8.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 H H 0.0 -1.0 1.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 H H 0.0 -1.0 2.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 H H 0.0 -1.0 4.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 H H 0.0 -1.0 8.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff + +symfunction C 3 C H 0.0 1.0 1.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 C H 0.0 1.0 2.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 C H 0.0 1.0 4.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 C H 0.0 1.0 8.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 C H 0.0 -1.0 1.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 C H 0.0 -1.0 2.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 C H 0.0 -1.0 4.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 C H 0.0 -1.0 8.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff + + +symfunction H 3 C C 0.0 1.0 1.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction H 3 C C 0.0 1.0 2.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction H 3 C C 0.0 1.0 4.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction H 3 C C 0.0 1.0 8.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction H 3 C C 0.0 -1.0 1.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction H 3 C C 0.0 -1.0 2.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +#symfunction H 3 C C 0.0 -1.0 4.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +#symfunction H 3 C C 0.0 -1.0 8.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff + +symfunction H 3 H C 0.0 1.0 1.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction H 3 H C 0.0 1.0 2.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction H 3 H C 0.0 1.0 4.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction H 3 H C 0.0 1.0 8.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction H 3 H C 0.0 -1.0 1.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction H 3 H C 0.0 -1.0 2.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +#symfunction H 3 H C 0.0 -1.0 4.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +#symfunction H 3 H C 0.0 -1.0 8.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff + + +######################################################################################################################## +### fitting (mode 2):general inputs for electrostatic range AND electrostatic part: +######################################################################################################################## +epochs 10 +points_in_memory 500 +mix_all_points +scale_symmetry_functions +center_symmetry_functions +fitting_unit eV +######################################################################################################################## +### fitting options ( mode 2): electrostatic range part only: +######################################################################################################################## +optmode_short_energy 1 +optmode_short_force 1 +short_energy_error_threshold 0.8 +short_force_error_threshold 0.8 +kalman_lambda_charge 0.98000 +kalman_nue_charge 0.99870 +kalman_lambda_short 0.98000 +kalman_nue_short 0.99870 +#use_old_weights_electrostatic +#force_update_scaling -1.0d0 +#electrostatic_energy_group 1 +#electrostatic_energy_fraction 1.00 +#electrostatic_force_group 1 + +short_force_fraction 0.025 +use_short_forces +weights_min -1.0 +weights_max 1.0 +precondition_weights +repeated_energy_update +nguyen_widrow_weights_short +regularize_fit_param 0.00001 ## 4G cases L2 regularization +######################################################################################################################## +### output options for mode 2 (fitting): +######################################################################################################################## +write_trainpoints +write_trainforces +#write_traincharges +######################################################################################################################## +### output options for mode 3 (prediction): +######################################################################################################################## +calculate_forces +#calculate_stress + diff --git a/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/nnatoms.out b/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/nnatoms.out new file mode 100644 index 0000000000..ac2380f9d4 --- /dev/null +++ b/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/nnatoms.out @@ -0,0 +1,28 @@ +################################################################################ +# Energy contributions calculated from NNP. +################################################################################ +# Col Name Description +################################################################################ +# 1 conf Configuration index (starting with 1). +# 2 index Atom index (starting with 1). +# 3 Z Nuclear charge of atom. +# 4 Qref Reference atomic charge. +# 5 Qnnp NNP atomic charge. +# 6 Eref_atom Reference atomic energy contribution. +# 7 Ennp_atom Atomic energy contribution (physical units, no mean or offset energy added). +############################################################################################################################# +# 1 2 3 4 5 6 7 +# conf index Z Qref Qnnp Eref_atom Ennp_atom +############################################################################################################################# + 1 1 6 0.0000000000000000E+00 -3.2458644274754651E-02 0.0000000000000000E+00 -2.0479710438970580E-01 + 1 2 6 0.0000000000000000E+00 -5.6141778584216068E-02 0.0000000000000000E+00 -1.7130864053608713E-01 + 1 3 1 0.0000000000000000E+00 1.0294145062705674E-01 0.0000000000000000E+00 -4.2142060824865357E-01 + 1 4 6 0.0000000000000000E+00 -7.1556348953342435E-03 0.0000000000000000E+00 -2.7430064475745047E-01 + 1 5 6 0.0000000000000000E+00 8.3432748292313285E-04 0.0000000000000000E+00 -2.7002047650869254E-01 + 1 6 6 0.0000000000000000E+00 -2.3599719595358937E-03 0.0000000000000000E+00 -2.7250138971765969E-01 + 1 7 6 0.0000000000000000E+00 -8.4907158646713859E-03 0.0000000000000000E+00 -2.6180345487358536E-01 + 1 8 6 0.0000000000000000E+00 -1.0534113290044665E-02 0.0000000000000000E+00 -2.7086885868262611E-01 + 1 9 6 0.0000000000000000E+00 8.1462340324302566E-04 0.0000000000000000E+00 -2.6482089673470777E-01 + 1 10 6 0.0000000000000000E+00 -2.8345993789409479E-02 0.0000000000000000E+00 -2.0394673774174502E-01 + 1 11 6 0.0000000000000000E+00 -6.0647343034107404E-02 0.0000000000000000E+00 -1.7483492203211570E-01 + 1 12 1 0.0000000000000000E+00 1.0154379417885089E-01 0.0000000000000000E+00 -4.2123934102023231E-01 diff --git a/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/nnforces.out b/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/nnforces.out new file mode 100644 index 0000000000..50adaf56d1 --- /dev/null +++ b/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/nnforces.out @@ -0,0 +1,29 @@ +################################################################################ +# Atomic force comparison (ordered by atom index). +################################################################################ +# Col Name Description +################################################################################ +# 1 conf Configuration index (starting with 1). +# 2 index Atom index (starting with 1). +# 3 fxRef Reference force in x direction. +# 4 fyRef Reference force in y direction. +# 5 fzRef Reference force in z direction. +# 6 fx Force in x direction. +# 7 fy Force in y direction. +# 8 fz Force in z direction. +########################################################################################################################################################################### +# 1 2 3 4 5 6 7 8 +# conf index fxRef fyRef fzRef fx fy fz +########################################################################################################################################################################### + 1 1 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 + 1 2 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 + 1 3 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 + 1 4 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 + 1 5 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 + 1 6 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 + 1 7 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 + 1 8 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 + 1 9 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 + 1 10 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 + 1 11 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 + 1 12 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 diff --git a/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/nnp-predict.log b/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/nnp-predict.log new file mode 100644 index 0000000000..a2c1192bee --- /dev/null +++ b/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/nnp-predict.log @@ -0,0 +1,683 @@ + +******************************************************************************* + +WELCOME TO n²p², A SOFTWARE PACKAGE FOR NEURAL NETWORK POTENTIALS! +------------------------------------------------------------------ + +n²p² version : v2.1.1-46-g0c25c50 +------------------------------------------------------------ +Git branch : 4G-HDNNP-prediction +Git revision : 0c25c500a4832dbaade7c8f2ecccd7a2e7e5eda2 +Compile date/time : Apr 1 2021 10:07:39 +------------------------------------------------------------ + +Please cite the following papers when publishing results obtained with n²p²: +------------------------------------------------------------------------------- + * General citation for n²p² and the LAMMPS interface: + + Singraber, A.; Behler, J.; Dellago, C. + Library-Based LAMMPS Implementation of High-Dimensional + Neural Network Potentials. + J. Chem. Theory Comput. 2019 15 (3), 1827–1840. + https://doi.org/10.1021/acs.jctc.8b00770 +------------------------------------------------------------------------------- + * Additionally, if you use the NNP training features of n²p²: + + Singraber, A.; Morawietz, T.; Behler, J.; Dellago, C. + Parallel Multistream Training of High-Dimensional Neural + Network Potentials. + J. Chem. Theory Comput. 2019, 15 (5), 3075–3092. + https://doi.org/10.1021/acs.jctc.8b01092 +------------------------------------------------------------------------------- + * Additionally, if polynomial symmetry functions are used: + + Bircher, M. P.; Singraber, A.; Dellago, C. + Improved Description of Atomic Environments Using Low-Cost + Polynomial Functions with Compact Support. + arXiv:2010.14414 [cond-mat, physics:physics] 2020. + https://arxiv.org/abs/2010.14414 +******************************************************************************* + +*** SETUP: SETTINGS FILE ****************************************************** + +Settings file name: input.nn +Read 185 lines. +WARNING: Unknown keyword "bond_threshold" at line 34. +WARNING: Unknown keyword "calculate_forces" at line 183. +WARNING: Unknown keyword "energy_threshold" at line 33. +WARNING: Unknown keyword "fitting_unit" at line 148. +WARNING: Unknown keyword "initial_hardness" at line 29. +WARNING: Unknown keyword "initial_hardness" at line 30. +WARNING: Unknown keyword "kalman_lambda_charge" at line 156. +WARNING: Unknown keyword "kalman_nue_charge" at line 157. +WARNING: Unknown keyword "mix_all_points" at line 145. +WARNING: Unknown keyword "optmode_short_energy" at line 152. +WARNING: Unknown keyword "optmode_short_force" at line 153. +WARNING: Unknown keyword "points_in_memory" at line 144. +WARNING: Unknown keyword "random_number_type" at line 25. +WARNING: Unknown keyword "regularize_fit_param" at line 173. +WARNING: Unknown keyword "remove_atom_energies" at line 26. +WARNING: Unknown keyword "runner_mode" at line 20. +WARNING: Unknown keyword "use_electrostatics" at line 17. +WARNING: Unknown keyword "use_short_nn" at line 18. +WARNING: 18 problems detected (0 critical). +Found 113 lines with keywords. +This settings file defines a NNP with electrostatics and +non-local charge transfer (4G-HDNNP). +******************************************************************************* + +*** SETUP: NORMALIZATION ****************************************************** + +Data set normalization is not used. +******************************************************************************* + +*** SETUP: ELEMENT MAP ******************************************************** + +Number of element strings found: 2 +Element 0: H ( 1) +Element 1: C ( 6) +******************************************************************************* + +*** SETUP: ELEMENTS *********************************************************** + +Number of elements is consistent: 2 +Atomic energy offsets per element: +Element 0: -4.58907306E-01 +Element 1: -3.77481119E+01 +Energy offsets are automatically subtracted from reference energies. +******************************************************************************* + +*** SETUP: ELECTROSTATICS ***************************************************** + +Atomic hardness file name format: hardness.%03zu.data +Atomic hardness for element H from file hardness.001.data: 8.89533120E-03 +Atomic hardness for element C from file hardness.006.data: 6.61189426E-02 + +Gaussian width of charge distribution per element: +Element 0: 5.85815056E-01 +Element 1: 1.37949997E+00 + +Ewald precision: 1.00000000E-06 + +Screening function information: +Inner radius : 4.80000000E+00 +Outer radius : 8.00000000E+00 +Transition region functional form: +x := (r - inner) / (outer - inner) +fs(x) := 1 - f(x) +CoreFunction::Type::COS (0): +f(x) := 1/2 * (cos(pi*x) + 1) +******************************************************************************* + +*** SETUP: CUTOFF FUNCTIONS *************************************************** + +Parameter alpha for inner cutoff: 0.000000 +Inner cutoff = Symmetry function cutoff * alpha +Equal cutoff function type for all symmetry functions: +CutoffFunction::CT_TANHU (2) +f(r) = tanh^3(1 - r/rc) +******************************************************************************* + +*** SETUP: SYMMETRY FUNCTIONS ************************************************* + +Abbreviations: +-------------- +ind .... Symmetry function index. +ec ..... Central atom element. +tp ..... Symmetry function type. +sbtp ... Symmetry function subtype (e.g. cutoff type). +e1 ..... Neighbor 1 element. +e2 ..... Neighbor 2 element. +eta .... Gaussian width eta. +rs/rl... Shift distance of Gaussian or left cutoff radius for polynomial. +angl.... Left cutoff angle for polynomial. +angr.... Right cutoff angle for polynomial. +la ..... Angle prefactor lambda. +zeta ... Angle term exponent zeta. +rc ..... Cutoff radius / right cutoff radius for polynomial. +a ...... Free parameter alpha (e.g. cutoff alpha). +ln ..... Line number in settings file. + +Short range atomic symmetry functions element H : +------------------------------------------------------------------------------------------------- + ind ec tp sbtp e1 e2 eta rs/rl rc angl angr la zeta a ln +------------------------------------------------------------------------------------------------- + 1 H 2 ct2 H 0.000E+00 0.000E+00 8.000E+00 0.00 59 + 2 H 2 ct2 C 0.000E+00 0.000E+00 8.000E+00 0.00 74 + 3 H 2 ct2 H 6.000E-03 0.000E+00 8.000E+00 0.00 60 + 4 H 2 ct2 H 1.100E-02 0.000E+00 8.000E+00 0.00 61 + 5 H 2 ct2 C 1.300E-02 0.000E+00 8.000E+00 0.00 75 + 6 H 2 ct2 H 1.800E-02 0.000E+00 8.000E+00 0.00 62 + 7 H 2 ct2 H 2.600E-02 0.000E+00 8.000E+00 0.00 63 + 8 H 2 ct2 C 2.900E-02 0.000E+00 8.000E+00 0.00 76 + 9 H 2 ct2 H 3.500E-02 0.000E+00 8.000E+00 0.00 64 + 10 H 2 ct2 C 5.400E-02 0.000E+00 8.000E+00 0.00 77 + 11 H 2 ct2 C 9.300E-02 0.000E+00 8.000E+00 0.00 78 + 12 H 2 ct2 C 1.610E-01 0.000E+00 8.000E+00 0.00 79 + 13 H 3 ct2 H C 0.000E+00 0.000E+00 8.000E+00 -1 1.0 0.00 134 + 14 H 3 ct2 C C 0.000E+00 0.000E+00 8.000E+00 -1 1.0 0.00 125 + 15 H 3 ct2 H C 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 130 + 16 H 3 ct2 C C 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 121 + 17 H 3 ct2 H C 0.000E+00 0.000E+00 8.000E+00 -1 2.0 0.00 135 + 18 H 3 ct2 C C 0.000E+00 0.000E+00 8.000E+00 -1 2.0 0.00 126 + 19 H 3 ct2 H C 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 131 + 20 H 3 ct2 C C 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 122 + 21 H 3 ct2 H C 0.000E+00 0.000E+00 8.000E+00 1 4.0 0.00 132 + 22 H 3 ct2 C C 0.000E+00 0.000E+00 8.000E+00 1 4.0 0.00 123 + 23 H 3 ct2 H C 0.000E+00 0.000E+00 8.000E+00 1 8.0 0.00 133 + 24 H 3 ct2 C C 0.000E+00 0.000E+00 8.000E+00 1 8.0 0.00 124 +------------------------------------------------------------------------------------------------- +Short range atomic symmetry functions element C : +------------------------------------------------------------------------------------------------- + ind ec tp sbtp e1 e2 eta rs/rl rc angl angr la zeta a ln +------------------------------------------------------------------------------------------------- + 1 C 2 ct2 H 0.000E+00 0.000E+00 8.000E+00 0.00 67 + 2 C 2 ct2 C 0.000E+00 0.000E+00 8.000E+00 0.00 82 + 3 C 2 ct2 C 1.000E-02 0.000E+00 8.000E+00 0.00 83 + 4 C 2 ct2 H 1.300E-02 0.000E+00 8.000E+00 0.00 68 + 5 C 2 ct2 C 2.300E-02 0.000E+00 8.000E+00 0.00 84 + 6 C 2 ct2 H 2.900E-02 0.000E+00 8.000E+00 0.00 69 + 7 C 2 ct2 C 4.100E-02 0.000E+00 8.000E+00 0.00 85 + 8 C 2 ct2 H 5.400E-02 0.000E+00 8.000E+00 0.00 70 + 9 C 2 ct2 C 6.500E-02 0.000E+00 8.000E+00 0.00 86 + 10 C 2 ct2 H 9.300E-02 0.000E+00 8.000E+00 0.00 71 + 11 C 2 ct2 C 1.030E-01 0.000E+00 8.000E+00 0.00 87 + 12 C 2 ct2 H 1.610E-01 0.000E+00 8.000E+00 0.00 72 + 13 C 3 ct2 H H 0.000E+00 0.000E+00 8.000E+00 -1 1.0 0.00 106 + 14 C 3 ct2 H C 0.000E+00 0.000E+00 8.000E+00 -1 1.0 0.00 115 + 15 C 3 ct2 C C 0.000E+00 0.000E+00 8.000E+00 -1 1.0 0.00 97 + 16 C 3 ct2 H H 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 102 + 17 C 3 ct2 H C 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 111 + 18 C 3 ct2 C C 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 93 + 19 C 3 ct2 H H 0.000E+00 0.000E+00 8.000E+00 -1 2.0 0.00 107 + 20 C 3 ct2 H C 0.000E+00 0.000E+00 8.000E+00 -1 2.0 0.00 116 + 21 C 3 ct2 C C 0.000E+00 0.000E+00 8.000E+00 -1 2.0 0.00 98 + 22 C 3 ct2 H H 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 103 + 23 C 3 ct2 H C 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 112 + 24 C 3 ct2 C C 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 94 + 25 C 3 ct2 H H 0.000E+00 0.000E+00 8.000E+00 -1 4.0 0.00 108 + 26 C 3 ct2 H C 0.000E+00 0.000E+00 8.000E+00 -1 4.0 0.00 117 + 27 C 3 ct2 C C 0.000E+00 0.000E+00 8.000E+00 -1 4.0 0.00 99 + 28 C 3 ct2 H H 0.000E+00 0.000E+00 8.000E+00 1 4.0 0.00 104 + 29 C 3 ct2 H C 0.000E+00 0.000E+00 8.000E+00 1 4.0 0.00 113 + 30 C 3 ct2 C C 0.000E+00 0.000E+00 8.000E+00 1 4.0 0.00 95 + 31 C 3 ct2 H H 0.000E+00 0.000E+00 8.000E+00 -1 8.0 0.00 109 + 32 C 3 ct2 H C 0.000E+00 0.000E+00 8.000E+00 -1 8.0 0.00 118 + 33 C 3 ct2 C C 0.000E+00 0.000E+00 8.000E+00 -1 8.0 0.00 100 + 34 C 3 ct2 H H 0.000E+00 0.000E+00 8.000E+00 1 8.0 0.00 105 + 35 C 3 ct2 H C 0.000E+00 0.000E+00 8.000E+00 1 8.0 0.00 114 + 36 C 3 ct2 C C 0.000E+00 0.000E+00 8.000E+00 1 8.0 0.00 96 +------------------------------------------------------------------------------------------------- +Minimum cutoff radius for element H: 8.000000 +Minimum cutoff radius for element C: 8.000000 +Maximum cutoff radius (global) : 8.000000 +******************************************************************************* + +*** SETUP: SYMMETRY FUNCTION MEMORY ******************************************* + +Symmetry function derivatives memory table for element H : +------------------------------------------------------------------------------- +Relevant symmetry functions for neighbors with element: +- H: 12 of 24 ( 50.0 ) +- C: 18 of 24 ( 75.0 ) +------------------------------------------------------------------------------- +Symmetry function derivatives memory table for element C : +------------------------------------------------------------------------------- +Relevant symmetry functions for neighbors with element: +- H: 22 of 36 ( 61.1 ) +- C: 22 of 36 ( 61.1 ) +------------------------------------------------------------------------------- +******************************************************************************* + +*** SETUP: SYMMETRY FUNCTION CACHE ******************************************** + +Element H: in total 4 caches, used 15.00 times on average. +Element C: in total 4 caches, used 22.00 times on average. +******************************************************************************* + +*** SETUP: SYMMETRY FUNCTION GROUPS ******************************************* + +Abbreviations: +-------------- +ind .... Symmetry function index. +ec ..... Central atom element. +tp ..... Symmetry function type. +sbtp ... Symmetry function subtype (e.g. cutoff type). +e1 ..... Neighbor 1 element. +e2 ..... Neighbor 2 element. +eta .... Gaussian width eta. +rs/rl... Shift distance of Gaussian or left cutoff radius for polynomial. +angl.... Left cutoff angle for polynomial. +angr.... Right cutoff angle for polynomial. +la ..... Angle prefactor lambda. +zeta ... Angle term exponent zeta. +rc ..... Cutoff radius / right cutoff radius for polynomial. +a ...... Free parameter alpha (e.g. cutoff alpha). +ln ..... Line number in settings file. +mi ..... Member index. +sfi .... Symmetry function index. +e ...... Recalculate exponential term. + +Short range atomic symmetry function groups element H : +---------------------------------------------------------------------------------------------------------- + ind ec tp sbtp e1 e2 eta rs/rl rc angl angr la zeta a ln mi sfi e +---------------------------------------------------------------------------------------------------------- + 1 H 2 ct2 H * * 8.000E+00 0.00 * * * + - - - - - 0.000E+00 0.000E+00 - - 59 1 1 + - - - - - 6.000E-03 0.000E+00 - - 60 2 3 + - - - - - 1.100E-02 0.000E+00 - - 61 3 4 + - - - - - 1.800E-02 0.000E+00 - - 62 4 6 + - - - - - 2.600E-02 0.000E+00 - - 63 5 7 + - - - - - 3.500E-02 0.000E+00 - - 64 6 9 + 2 H 2 ct2 C * * 8.000E+00 0.00 * * * + - - - - - 0.000E+00 0.000E+00 - - 74 1 2 + - - - - - 1.300E-02 0.000E+00 - - 75 2 5 + - - - - - 2.900E-02 0.000E+00 - - 76 3 8 + - - - - - 5.400E-02 0.000E+00 - - 77 4 10 + - - - - - 9.300E-02 0.000E+00 - - 78 5 11 + - - - - - 1.610E-01 0.000E+00 - - 79 6 12 + 3 H 3 ct2 H C * * 8.000E+00 * * 0.00 * * * * + - - - - - - 0.000E+00 0.000E+00 - -1 1.0 - 134 1 13 1 + - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 130 2 15 0 + - - - - - - 0.000E+00 0.000E+00 - -1 2.0 - 135 3 17 0 + - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 131 4 19 0 + - - - - - - 0.000E+00 0.000E+00 - 1 4.0 - 132 5 21 0 + - - - - - - 0.000E+00 0.000E+00 - 1 8.0 - 133 6 23 0 + 4 H 3 ct2 C C * * 8.000E+00 * * 0.00 * * * * + - - - - - - 0.000E+00 0.000E+00 - -1 1.0 - 125 1 14 1 + - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 121 2 16 0 + - - - - - - 0.000E+00 0.000E+00 - -1 2.0 - 126 3 18 0 + - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 122 4 20 0 + - - - - - - 0.000E+00 0.000E+00 - 1 4.0 - 123 5 22 0 + - - - - - - 0.000E+00 0.000E+00 - 1 8.0 - 124 6 24 0 +---------------------------------------------------------------------------------------------------------- +Short range atomic symmetry function groups element C : +---------------------------------------------------------------------------------------------------------- + ind ec tp sbtp e1 e2 eta rs/rl rc angl angr la zeta a ln mi sfi e +---------------------------------------------------------------------------------------------------------- + 1 C 2 ct2 H * * 8.000E+00 0.00 * * * + - - - - - 0.000E+00 0.000E+00 - - 67 1 1 + - - - - - 1.300E-02 0.000E+00 - - 68 2 4 + - - - - - 2.900E-02 0.000E+00 - - 69 3 6 + - - - - - 5.400E-02 0.000E+00 - - 70 4 8 + - - - - - 9.300E-02 0.000E+00 - - 71 5 10 + - - - - - 1.610E-01 0.000E+00 - - 72 6 12 + 2 C 2 ct2 C * * 8.000E+00 0.00 * * * + - - - - - 0.000E+00 0.000E+00 - - 82 1 2 + - - - - - 1.000E-02 0.000E+00 - - 83 2 3 + - - - - - 2.300E-02 0.000E+00 - - 84 3 5 + - - - - - 4.100E-02 0.000E+00 - - 85 4 7 + - - - - - 6.500E-02 0.000E+00 - - 86 5 9 + - - - - - 1.030E-01 0.000E+00 - - 87 6 11 + 3 C 3 ct2 H H * * 8.000E+00 * * 0.00 * * * * + - - - - - - 0.000E+00 0.000E+00 - -1 1.0 - 106 1 13 1 + - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 102 2 16 0 + - - - - - - 0.000E+00 0.000E+00 - -1 2.0 - 107 3 19 0 + - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 103 4 22 0 + - - - - - - 0.000E+00 0.000E+00 - -1 4.0 - 108 5 25 0 + - - - - - - 0.000E+00 0.000E+00 - 1 4.0 - 104 6 28 0 + - - - - - - 0.000E+00 0.000E+00 - -1 8.0 - 109 7 31 0 + - - - - - - 0.000E+00 0.000E+00 - 1 8.0 - 105 8 34 0 + 4 C 3 ct2 H C * * 8.000E+00 * * 0.00 * * * * + - - - - - - 0.000E+00 0.000E+00 - -1 1.0 - 115 1 14 1 + - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 111 2 17 0 + - - - - - - 0.000E+00 0.000E+00 - -1 2.0 - 116 3 20 0 + - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 112 4 23 0 + - - - - - - 0.000E+00 0.000E+00 - -1 4.0 - 117 5 26 0 + - - - - - - 0.000E+00 0.000E+00 - 1 4.0 - 113 6 29 0 + - - - - - - 0.000E+00 0.000E+00 - -1 8.0 - 118 7 32 0 + - - - - - - 0.000E+00 0.000E+00 - 1 8.0 - 114 8 35 0 + 5 C 3 ct2 C C * * 8.000E+00 * * 0.00 * * * * + - - - - - - 0.000E+00 0.000E+00 - -1 1.0 - 97 1 15 1 + - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 93 2 18 0 + - - - - - - 0.000E+00 0.000E+00 - -1 2.0 - 98 3 21 0 + - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 94 4 24 0 + - - - - - - 0.000E+00 0.000E+00 - -1 4.0 - 99 5 27 0 + - - - - - - 0.000E+00 0.000E+00 - 1 4.0 - 95 6 30 0 + - - - - - - 0.000E+00 0.000E+00 - -1 8.0 - 100 7 33 0 + - - - - - - 0.000E+00 0.000E+00 - 1 8.0 - 96 8 36 0 +---------------------------------------------------------------------------------------------------------- +******************************************************************************* + +*** SETUP: NEURAL NETWORKS **************************************************** + +Normalize neurons (all elements): 0 +------------------------------------------------------------------------------- +Atomic electronegativity NN for element H : +Number of weights : 600 +Number of biases : 31 +Number of connections: 631 +Architecture 24 15 15 1 +------------------------------------------------------------------------------- + 1 G t t l + 2 G t t + 3 G t t + 4 G t t + 5 G t t + 6 G t t + 7 G t t + 8 G t t + 9 G t t + 10 G t t + 11 G t t + 12 G t t + 13 G t t + 14 G t t + 15 G t t + 16 G + 17 G + 18 G + 19 G + 20 G + 21 G + 22 G + 23 G + 24 G +------------------------------------------------------------------------------- +Atomic electronegativity NN for element C : +Number of weights : 780 +Number of biases : 31 +Number of connections: 811 +Architecture 36 15 15 1 +------------------------------------------------------------------------------- + 1 G t t l + 2 G t t + 3 G t t + 4 G t t + 5 G t t + 6 G t t + 7 G t t + 8 G t t + 9 G t t + 10 G t t + 11 G t t + 12 G t t + 13 G t t + 14 G t t + 15 G t t + 16 G + 17 G + 18 G + 19 G + 20 G + 21 G + 22 G + 23 G + 24 G + 25 G + 26 G + 27 G + 28 G + 29 G + 30 G + 31 G + 32 G + 33 G + 34 G + 35 G + 36 G +------------------------------------------------------------------------------- +Atomic short range NN for element H : +Number of weights : 360 +Number of biases : 21 +Number of connections: 381 +Architecture 25 10 10 1 +------------------------------------------------------------------------------- + 1 G t t l + 2 G t t + 3 G t t + 4 G t t + 5 G t t + 6 G t t + 7 G t t + 8 G t t + 9 G t t + 10 G t t + 11 G + 12 G + 13 G + 14 G + 15 G + 16 G + 17 G + 18 G + 19 G + 20 G + 21 G + 22 G + 23 G + 24 G + 25 G +------------------------------------------------------------------------------- +Atomic short range NN for element C : +Number of weights : 480 +Number of biases : 21 +Number of connections: 501 +Architecture 37 10 10 1 +------------------------------------------------------------------------------- + 1 G t t l + 2 G t t + 3 G t t + 4 G t t + 5 G t t + 6 G t t + 7 G t t + 8 G t t + 9 G t t + 10 G t t + 11 G + 12 G + 13 G + 14 G + 15 G + 16 G + 17 G + 18 G + 19 G + 20 G + 21 G + 22 G + 23 G + 24 G + 25 G + 26 G + 27 G + 28 G + 29 G + 30 G + 31 G + 32 G + 33 G + 34 G + 35 G + 36 G + 37 G +------------------------------------------------------------------------------- +******************************************************************************* + +*** SETUP: SYMMETRY FUNCTION SCALING ****************************************** + +Equal scaling type for all symmetry functions: +Scaling type::ST_SCALECENTER (3) +Gs = Smin + (Smax - Smin) * (G - Gmean) / (Gmax - Gmin) +WARNING: Keyword "scale_min_short" not found. + Default value for Smin = 0.0. +WARNING: Keyword "scale_max_short" not found. + Default value for Smax = 1.0. +Smin = 0.000000 +Smax = 1.000000 +Symmetry function scaling statistics from file: scaling.data +------------------------------------------------------------------------------- + +Abbreviations: +-------------- +ind ..... Symmetry function index. +min ..... Minimum symmetry function value. +max ..... Maximum symmetry function value. +mean .... Mean symmetry function value. +sigma ... Standard deviation of symmetry function values. +sf ...... Scaling factor for derivatives. +Smin .... Desired minimum scaled symmetry function value. +Smax .... Desired maximum scaled symmetry function value. +t ....... Scaling type. + +Scaling data for symmetry functions element H : +------------------------------------------------------------------------------- + ind min max mean sigma sf Smin Smax t +------------------------------------------------------------------------------- + 1 0.00E+00 1.68E-01 5.14E-02 0.00E+00 5.94E+00 0.00 1.00 3 + 2 3.04E-01 4.17E-01 3.46E-01 0.00E+00 8.85E+00 0.00 1.00 3 + 3 0.00E+00 1.59E-01 4.77E-02 0.00E+00 6.27E+00 0.00 1.00 3 + 4 0.00E+00 1.52E-01 4.48E-02 0.00E+00 6.56E+00 0.00 1.00 3 + 5 2.70E-01 3.77E-01 3.12E-01 0.00E+00 9.35E+00 0.00 1.00 3 + 6 0.00E+00 1.43E-01 4.10E-02 0.00E+00 7.00E+00 0.00 1.00 3 + 7 0.00E+00 1.33E-01 3.71E-02 0.00E+00 7.53E+00 0.00 1.00 3 + 8 2.36E-01 3.37E-01 2.78E-01 0.00E+00 9.97E+00 0.00 1.00 3 + 9 0.00E+00 1.22E-01 3.31E-02 0.00E+00 8.18E+00 0.00 1.00 3 + 10 1.94E-01 2.86E-01 2.36E-01 0.00E+00 1.09E+01 0.00 1.00 3 + 11 1.46E-01 2.31E-01 1.88E-01 0.00E+00 1.18E+01 0.00 1.00 3 + 12 9.43E-02 1.67E-01 1.33E-01 0.00E+00 1.37E+01 0.00 1.00 3 + 13 0.00E+00 3.94E-03 7.66E-04 0.00E+00 2.54E+02 0.00 1.00 3 + 14 0.00E+00 2.18E-03 3.95E-04 0.00E+00 4.59E+02 0.00 1.00 3 + 15 0.00E+00 2.26E-02 6.69E-03 0.00E+00 4.42E+01 0.00 1.00 3 + 16 6.80E-03 1.48E-02 9.85E-03 0.00E+00 1.25E+02 0.00 1.00 3 + 17 0.00E+00 7.54E-04 1.18E-04 0.00E+00 1.33E+03 0.00 1.00 3 + 18 0.00E+00 3.07E-04 3.12E-05 0.00E+00 3.26E+03 0.00 1.00 3 + 19 0.00E+00 2.02E-02 6.04E-03 0.00E+00 4.96E+01 0.00 1.00 3 + 20 6.45E-03 1.30E-02 9.49E-03 0.00E+00 1.53E+02 0.00 1.00 3 + 21 0.00E+00 1.67E-02 5.00E-03 0.00E+00 5.97E+01 0.00 1.00 3 + 22 5.80E-03 1.11E-02 8.84E-03 0.00E+00 1.88E+02 0.00 1.00 3 + 23 0.00E+00 1.27E-02 3.57E-03 0.00E+00 7.90E+01 0.00 1.00 3 + 24 4.42E-03 1.10E-02 7.82E-03 0.00E+00 1.51E+02 0.00 1.00 3 +------------------------------------------------------------------------------- +Scaling data for symmetry functions element C : +------------------------------------------------------------------------------- + ind min max mean sigma sf Smin Smax t +------------------------------------------------------------------------------- + 1 0.00E+00 5.28E-01 8.65E-02 0.00E+00 1.89E+00 0.00 1.00 3 + 2 2.44E-01 5.76E-01 4.78E-01 0.00E+00 3.00E+00 0.00 1.00 3 + 3 2.20E-01 5.27E-01 4.38E-01 0.00E+00 3.26E+00 0.00 1.00 3 + 4 0.00E+00 5.04E-01 7.81E-02 0.00E+00 1.99E+00 0.00 1.00 3 + 5 1.95E-01 4.73E-01 3.93E-01 0.00E+00 3.59E+00 0.00 1.00 3 + 6 0.00E+00 4.75E-01 6.95E-02 0.00E+00 2.11E+00 0.00 1.00 3 + 7 1.66E-01 4.12E-01 3.41E-01 0.00E+00 4.07E+00 0.00 1.00 3 + 8 0.00E+00 4.33E-01 5.90E-02 0.00E+00 2.31E+00 0.00 1.00 3 + 9 1.36E-01 3.48E-01 2.86E-01 0.00E+00 4.72E+00 0.00 1.00 3 + 10 0.00E+00 3.76E-01 4.70E-02 0.00E+00 2.66E+00 0.00 1.00 3 + 11 1.02E-01 2.73E-01 2.22E-01 0.00E+00 5.83E+00 0.00 1.00 3 + 12 0.00E+00 2.93E-01 3.33E-02 0.00E+00 3.41E+00 0.00 1.00 3 + 13 0.00E+00 1.53E-02 6.08E-04 0.00E+00 6.55E+01 0.00 1.00 3 + 14 0.00E+00 2.04E-02 2.32E-03 0.00E+00 4.91E+01 0.00 1.00 3 + 15 0.00E+00 6.66E-03 3.99E-03 0.00E+00 1.50E+02 0.00 1.00 3 + 16 0.00E+00 9.28E-03 3.24E-04 0.00E+00 1.08E+02 0.00 1.00 3 + 17 0.00E+00 2.50E-02 2.80E-03 0.00E+00 4.00E+01 0.00 1.00 3 + 18 3.52E-03 1.25E-02 8.03E-03 0.00E+00 1.11E+02 0.00 1.00 3 + 19 0.00E+00 1.19E-02 4.30E-04 0.00E+00 8.39E+01 0.00 1.00 3 + 20 0.00E+00 1.56E-02 2.02E-03 0.00E+00 6.43E+01 0.00 1.00 3 + 21 0.00E+00 6.52E-03 3.94E-03 0.00E+00 1.53E+02 0.00 1.00 3 + 22 0.00E+00 3.82E-03 1.46E-04 0.00E+00 2.62E+02 0.00 1.00 3 + 23 0.00E+00 2.34E-02 2.50E-03 0.00E+00 4.27E+01 0.00 1.00 3 + 24 3.51E-03 1.24E-02 7.98E-03 0.00E+00 1.12E+02 0.00 1.00 3 + 25 0.00E+00 8.68E-03 2.29E-04 0.00E+00 1.15E+02 0.00 1.00 3 + 26 0.00E+00 1.07E-02 1.70E-03 0.00E+00 9.33E+01 0.00 1.00 3 + 27 0.00E+00 6.38E-03 3.88E-03 0.00E+00 1.57E+02 0.00 1.00 3 + 28 0.00E+00 1.76E-03 6.00E-05 0.00E+00 5.69E+02 0.00 1.00 3 + 29 0.00E+00 2.11E-02 2.32E-03 0.00E+00 4.74E+01 0.00 1.00 3 + 30 3.50E-03 1.23E-02 7.95E-03 0.00E+00 1.13E+02 0.00 1.00 3 + 31 0.00E+00 4.70E-03 6.92E-05 0.00E+00 2.13E+02 0.00 1.00 3 + 32 0.00E+00 1.07E-02 1.36E-03 0.00E+00 9.34E+01 0.00 1.00 3 + 33 0.00E+00 6.34E-03 3.76E-03 0.00E+00 1.58E+02 0.00 1.00 3 + 34 0.00E+00 9.43E-04 2.30E-05 0.00E+00 1.06E+03 0.00 1.00 3 + 35 0.00E+00 1.71E-02 2.11E-03 0.00E+00 5.84E+01 0.00 1.00 3 + 36 3.48E-03 1.22E-02 7.88E-03 0.00E+00 1.15E+02 0.00 1.00 3 +------------------------------------------------------------------------------- +******************************************************************************* + +*** SETUP: NEURAL NETWORK WEIGHTS ********************************************* + +Electronegativity weight file name format: weightse.%03zu.data +Setting weights for element H from file: weightse.001.data +Setting weights for element C from file: weightse.006.data +Short range weight file name format: weights.%03zu.data +Setting weights for element H from file: weights.001.data +Setting weights for element C from file: weights.006.data +******************************************************************************* + +*** SETUP: SYMMETRY FUNCTION STATISTICS *************************************** + +Equal symmetry function statistics for all elements. +Collect min/max/mean/sigma : 0 +Collect extrapolation warnings : 0 +Write extrapolation warnings immediately to stderr: 1 +Halt on any extrapolation warning : 0 +******************************************************************************* + +*** PREDICTION **************************************************************** + +Reading structure file... +Structure contains 12 atoms (2 elements). +Calculating NNP prediction... +Atom 0 ( C) chi: -1.46685182E-01 +Atom 1 ( C) chi: -1.62299217E-01 +Atom 2 ( H) chi: -2.28364737E-01 +Atom 3 ( C) chi: -1.49331912E-01 +Atom 4 ( C) chi: -1.48572339E-01 +Atom 5 ( C) chi: -1.50034638E-01 +Atom 6 ( C) chi: -1.49457838E-01 +Atom 7 ( C) chi: -1.49032144E-01 +Atom 8 ( C) chi: -1.48516264E-01 +Atom 9 ( C) chi: -1.46835351E-01 +Atom 10 ( C) chi: -1.60732085E-01 +Atom 11 ( H) chi: -2.25971939E-01 +Solve relative error: 4.19968408E-16 +Atom 0 ( C) q: -3.2458644274754651E-02 +Atom 1 ( C) q: -5.6141778584216068E-02 +Atom 2 ( H) q: 1.0294145062705674E-01 +Atom 3 ( C) q: -7.1556348953342435E-03 +Atom 4 ( C) q: 8.3432748292313285E-04 +Atom 5 ( C) q: -2.3599719595358937E-03 +Atom 6 ( C) q: -8.4907158646713859E-03 +Atom 7 ( C) q: -1.0534113290044665E-02 +Atom 8 ( C) q: 8.1462340324302566E-04 +Atom 9 ( C) q: -2.8345993789409479E-02 +Atom 10 ( C) q: -6.0647343034107404E-02 +Atom 11 ( H) q: 1.0154379417885089E-01 +Total charge: 1.3877787807814457E-17 (ref: 0.00000000E+00) +Electrostatic energy: -1.5739064467812022E-05 +Atom 0 ( C) energy: -2.04797104E-01 +Atom 1 ( C) energy: -1.71308641E-01 +Atom 2 ( H) energy: -4.21420608E-01 +Atom 3 ( C) energy: -2.74300645E-01 +Atom 4 ( C) energy: -2.70020477E-01 +Atom 5 ( C) energy: -2.72501390E-01 +Atom 6 ( C) energy: -2.61803455E-01 +Atom 7 ( C) energy: -2.70868859E-01 +Atom 8 ( C) energy: -2.64820897E-01 +Atom 9 ( C) energy: -2.03946738E-01 +Atom 10 ( C) energy: -1.74834922E-01 +Atom 11 ( H) energy: -4.21239341E-01 + +------------------------------------------------------------------------------- +NNP energy: -3.81610813E+02 + +NNP forces: + 1 C 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 2 C 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 3 H 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 4 C 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 5 C 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 6 C 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 7 C 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 8 C 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9 C 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 10 C 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 11 C 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 12 H 0.00000000E+00 0.00000000E+00 0.00000000E+00 +------------------------------------------------------------------------------- +Writing output files... + - energy.out + - nnatoms.out + - nnforces.out +Writing structure with NNP prediction to "output.data". +Finished. +******************************************************************************* diff --git a/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/output.data b/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/output.data new file mode 100644 index 0000000000..9a4c1334c4 --- /dev/null +++ b/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/output.data @@ -0,0 +1,17 @@ +begin +comment +atom -8.6089840636623833E+00 1.1721101618520001E-01 9.8323591084281514E-02 C -3.2458644274754651E-02 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 +atom -1.0887890663537627E+01 4.1179249277052421E-01 6.9490967680382398E-01 C -5.6141778584216068E-02 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 +atom -1.2930485451086453E+01 5.2506382642642058E-01 7.2809053422821779E-01 H 1.0294145062705674E-01 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 +atom -3.6915315204094927E+00 -3.3414993292840278E-01 -2.1088572536199013E-01 C -7.1556348953342435E-03 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 +atom -6.0680299107700124E+00 -2.5620260955245030E-03 -7.0543207699589230E-02 C 8.3432748292313285E-04 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 +atom 1.1729073318400078E+00 -1.7250595988097372E-01 -6.6741810230359422E-01 C -2.3599719595358937E-03 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 +atom -1.1595817453608341E+00 -3.5063784106789647E-01 -4.6759951235815161E-01 C -8.4907158646713859E-03 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 +atom 3.7259094240411681E+00 -8.3808446129817402E-02 -2.2980808620118351E-01 C -1.0534113290044665E-02 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 +atom 6.0775914248949645E+00 -1.6674672212588620E-01 -1.4499820679122288E-01 C 8.1462340324302566E-04 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 +atom 8.5916667587931013E+00 -8.0658783933167305E-02 4.0220650606187225E-01 C -2.8345993789409479E-02 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 +atom 1.0870494591100982E+01 5.1580223738887498E-01 4.3585444122535055E-01 C -6.0647343034107404E-02 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 +atom 1.2661796981509699E+01 1.1948282077976258E+00 1.1689054257962741E+00 H 1.0154379417885089E-01 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 +energy -3.8161081273904063E+02 +charge 1.3877787807814457E-17 +end diff --git a/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/scaling.data b/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/scaling.data new file mode 100644 index 0000000000..58924a796e --- /dev/null +++ b/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/scaling.data @@ -0,0 +1,61 @@ + 1 1 0.000000000 0.168474325 0.051436597 + 1 2 0.304058579 0.417104776 0.345915594 + 1 3 0.000000000 0.159465228 0.047693255 + 1 4 0.000000000 0.152326768 0.044784312 + 1 5 0.270367239 0.377289298 0.312242885 + 1 6 0.000000000 0.142866546 0.041009575 + 1 7 0.000000000 0.132772126 0.037086368 + 1 8 0.236241291 0.336573119 0.278003131 + 1 9 0.000000000 0.122265892 0.033122717 + 1 10 0.194043783 0.286076543 0.235857711 + 1 11 0.146413959 0.230979612 0.188000406 + 1 12 0.094328785 0.167444236 0.133300930 + 1 13 0.000000000 0.003940598 0.000766277 + 1 14 0.000000000 0.002179848 0.000395242 + 1 15 0.000000000 0.022615147 0.006688070 + 1 16 0.006799063 0.014786064 0.009854503 + 1 17 0.000000000 0.000754211 0.000118471 + 1 18 0.000000000 0.000307111 0.000031177 + 1 19 0.000000000 0.020171446 0.006040265 + 1 20 0.006447566 0.012997039 0.009490438 + 1 21 0.000000000 0.016749223 0.005002441 + 1 22 0.005799086 0.011113091 0.008844953 + 1 23 0.000000000 0.012662314 0.003565243 + 1 24 0.004417978 0.011019545 0.007821957 + 2 1 0.000000000 0.528085920 0.086499956 + 2 2 0.243551003 0.576397651 0.478191952 + 2 3 0.220486953 0.527469369 0.437635603 + 2 4 0.000000000 0.503534550 0.078079729 + 2 5 0.195097154 0.473305655 0.392510705 + 2 6 0.000000000 0.474879557 0.069517706 + 2 7 0.166254512 0.411783730 0.340934855 + 2 8 0.000000000 0.433337270 0.058978785 + 2 9 0.136220939 0.347964660 0.286400724 + 2 10 0.000000000 0.375671652 0.047011546 + 2 11 0.101581283 0.273092311 0.221977741 + 2 12 0.000000000 0.292877983 0.033333347 + 2 13 0.000000000 0.015267809 0.000607918 + 2 14 0.000000000 0.020367325 0.002323101 + 2 15 0.000000000 0.006658033 0.003990472 + 2 16 0.000000000 0.009284484 0.000324103 + 2 17 0.000000000 0.024985840 0.002803020 + 2 18 0.003522361 0.012523471 0.008029970 + 2 19 0.000000000 0.011921850 0.000429967 + 2 20 0.000000000 0.015558424 0.002023934 + 2 21 0.000000000 0.006518589 0.003941639 + 2 22 0.000000000 0.003823383 0.000146152 + 2 23 0.000000000 0.023446294 0.002503853 + 2 24 0.003512986 0.012433317 0.007981137 + 2 25 0.000000000 0.008678726 0.000229107 + 2 26 0.000000000 0.010714201 0.001695750 + 2 27 0.000000000 0.006384431 0.003878387 + 2 28 0.000000000 0.001758371 0.000060041 + 2 29 0.000000000 0.021095757 0.002319082 + 2 30 0.003504699 0.012339772 0.007947861 + 2 31 0.000000000 0.004699984 0.000069193 + 2 32 0.000000000 0.010701233 0.001357400 + 2 33 0.000000000 0.006338867 0.003757820 + 2 34 0.000000000 0.000942648 0.000023014 + 2 35 0.000000000 0.017137757 0.002111679 + 2 36 0.003476868 0.012155470 0.007883155 + -0.2691374625 -0.2381480047 diff --git a/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/structure.out b/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/structure.out new file mode 100644 index 0000000000..486b93f0f1 --- /dev/null +++ b/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/structure.out @@ -0,0 +1,5045 @@ +******************************** +STRUCTURE +******************************** +******************************** +ELEMENT MAP +******************************** +-------------------------------- +forwardMap [*] : 2 +-------------------------------- + C : 1 + H : 0 +-------------------------------- +-------------------------------- +reverseMap [*] : 2 +-------------------------------- + 0 : H + 1 : C +-------------------------------- +******************************** +index : 0 +isPeriodic : 0 +isTriclinic : 0 +hasNeighborList : 1 +hasSymmetryFunctions : 1 +hasSymmetryFunctionDerivatives : 1 +numAtoms : 12 +numElements : 2 +numElementsPresent : 2 +pbc : 0 0 0 +energy : -3.81650775E+02 +energyRef : 0.00000000E+00 +charge : 0.00000000E+00 +chargeRef : 0.00000000E+00 +volume : 0.00000000E+00 +sampleType : 0 +comment : +box[0] : 0.00000000E+00 0.00000000E+00 0.00000000E+00 +box[1] : 0.00000000E+00 0.00000000E+00 0.00000000E+00 +box[2] : 0.00000000E+00 0.00000000E+00 0.00000000E+00 +invbox[0] : 0.00000000E+00 0.00000000E+00 0.00000000E+00 +invbox[1] : 0.00000000E+00 0.00000000E+00 0.00000000E+00 +invbox[2] : 0.00000000E+00 0.00000000E+00 0.00000000E+00 +-------------------------------- +numAtomsPerElement [*] : 2 +-------------------------------- + 0 : 2 + 1 : 10 +-------------------------------- +-------------------------------- +atoms [*] : 12 +-------------------------------- + 0 : +******************************** +ATOM +******************************** +hasNeighborList : 1 +hasSymmetryFunctions : 1 +hasSymmetryFunctionDerivatives : 1 +useChargeNeuron : 1 +index : 0 +indexStructure : 0 +tag : 0 +element : 1 +numNeighbors : 5 +numNeighborsUnique : 6 +numSymmetryFunctions : 36 +energy : -2.08976560E-01 +chi : -1.46685182E-01 +charge : 1.88081199E-03 +chargeRef : 0.00000000E+00 +r : -8.60898406E+00 1.17211016E-01 9.83235911E-02 +f : 0.00000000E+00 0.00000000E+00 0.00000000E+00 +fRef : 0.00000000E+00 0.00000000E+00 0.00000000E+00 +-------------------------------- +neighborsUnique [*] : 6 +-------------------------------- + 0 : 0 + 1 : 1 + 2 : 2 + 3 : 3 + 4 : 4 + 5 : 6 +-------------------------------- +-------------------------------- +numNeighborsPerElement [*] : 2 +-------------------------------- + 0 : 1 + 1 : 4 +-------------------------------- +-------------------------------- +numSymmetryFunctionDeriv. [*] : 2 +-------------------------------- + 0 : 22 + 1 : 22 +-------------------------------- +-------------------------------- +cacheSizePerElement [*] : 2 +-------------------------------- + 0 : 2 + 1 : 2 +-------------------------------- +-------------------------------- +G [*] : 36 +-------------------------------- + 0 : -2.01493731E-02 + 1 : 3.61112008E-03 + 2 : 1.91118741E-02 + 3 : -3.77455842E-02 + 4 : 3.57463110E-02 + 5 : -5.49519508E-02 + 6 : 5.30333835E-02 + 7 : -7.41584313E-02 + 8 : 6.74711735E-02 + 9 : -9.13975395E-02 + 10 : 7.65579355E-02 + 11 : -1.02114008E-01 + 12 : -3.98169770E-02 + 13 : -1.09033744E-01 + 14 : 9.80651355E-02 + 15 : -3.49080250E-02 + 16 : 2.28057313E-01 + 17 : -3.94573815E-01 + 18 : -3.60654596E-02 + 19 : -1.25320463E-01 + 20 : 9.99259970E-02 + 21 : -3.82258330E-02 + 22 : 2.54587797E-01 + 23 : -3.98320053E-01 + 24 : -2.63986903E-02 + 25 : -1.51388080E-01 + 26 : 9.70714059E-02 + 27 : -3.41458088E-02 + 28 : 2.89064471E-01 + 29 : -3.98949759E-01 + 30 : -1.47219650E-02 + 31 : -1.20010220E-01 + 32 : 8.77742095E-02 + 33 : -2.44142034E-02 + 34 : 3.61470030E-01 + 35 : -3.99693325E-01 +-------------------------------- +-------------------------------- +dEdG [*] : 37 +-------------------------------- + 0 : 0.00000000E+00 + 1 : 0.00000000E+00 + 2 : 0.00000000E+00 + 3 : 0.00000000E+00 + 4 : 0.00000000E+00 + 5 : 0.00000000E+00 + 6 : 0.00000000E+00 + 7 : 0.00000000E+00 + 8 : 0.00000000E+00 + 9 : 0.00000000E+00 + 10 : 0.00000000E+00 + 11 : 0.00000000E+00 + 12 : 0.00000000E+00 + 13 : 0.00000000E+00 + 14 : 0.00000000E+00 + 15 : 0.00000000E+00 + 16 : 0.00000000E+00 + 17 : 0.00000000E+00 + 18 : 0.00000000E+00 + 19 : 0.00000000E+00 + 20 : 0.00000000E+00 + 21 : 0.00000000E+00 + 22 : 0.00000000E+00 + 23 : 0.00000000E+00 + 24 : 0.00000000E+00 + 25 : 0.00000000E+00 + 26 : 0.00000000E+00 + 27 : 0.00000000E+00 + 28 : 0.00000000E+00 + 29 : 0.00000000E+00 + 30 : 0.00000000E+00 + 31 : 0.00000000E+00 + 32 : 0.00000000E+00 + 33 : 0.00000000E+00 + 34 : 0.00000000E+00 + 35 : 0.00000000E+00 + 36 : 0.00000000E+00 +-------------------------------- +-------------------------------- +dQdG [*] : 36 +-------------------------------- + 0 : 0.00000000E+00 + 1 : 0.00000000E+00 + 2 : 0.00000000E+00 + 3 : 0.00000000E+00 + 4 : 0.00000000E+00 + 5 : 0.00000000E+00 + 6 : 0.00000000E+00 + 7 : 0.00000000E+00 + 8 : 0.00000000E+00 + 9 : 0.00000000E+00 + 10 : 0.00000000E+00 + 11 : 0.00000000E+00 + 12 : 0.00000000E+00 + 13 : 0.00000000E+00 + 14 : 0.00000000E+00 + 15 : 0.00000000E+00 + 16 : 0.00000000E+00 + 17 : 0.00000000E+00 + 18 : 0.00000000E+00 + 19 : 0.00000000E+00 + 20 : 0.00000000E+00 + 21 : 0.00000000E+00 + 22 : 0.00000000E+00 + 23 : 0.00000000E+00 + 24 : 0.00000000E+00 + 25 : 0.00000000E+00 + 26 : 0.00000000E+00 + 27 : 0.00000000E+00 + 28 : 0.00000000E+00 + 29 : 0.00000000E+00 + 30 : 0.00000000E+00 + 31 : 0.00000000E+00 + 32 : 0.00000000E+00 + 33 : 0.00000000E+00 + 34 : 0.00000000E+00 + 35 : 0.00000000E+00 +-------------------------------- +-------------------------------- +dGdr [*] : 36 +-------------------------------- + 0 : -1.02909195E-01 9.71232003E-03 1.49968271E-02 + 1 : 1.37643298E-01 8.34377987E-03 4.03859969E-02 + 2 : 1.27406037E-01 1.22645062E-02 4.83887718E-02 + 3 : -9.72269643E-02 9.17604486E-03 1.41687628E-02 + 4 : 1.12289771E-01 1.75342890E-02 5.89524361E-02 + 5 : -8.84241785E-02 8.34525931E-03 1.28859439E-02 + 6 : 8.91915484E-02 2.49157980E-02 7.35578732E-02 + 7 : -7.32881540E-02 6.91675806E-03 1.06801902E-02 + 8 : 5.68296697E-02 3.44236314E-02 9.22522507E-02 + 9 : -5.12949136E-02 4.84108942E-03 7.47514301E-03 + 10 : 7.27991096E-03 4.82203389E-02 1.19734232E-01 + 11 : -2.46606447E-02 2.32741178E-03 3.59376462E-03 + 12 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 13 : -4.51126607E-03 -7.67905023E-04 -3.51739913E-03 + 14 : 3.59917190E-02 3.91801818E-02 1.02045498E-01 + 15 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 16 : -3.69899587E-01 4.04103382E-02 7.22733904E-02 + 17 : 6.37037081E-01 -6.38791030E-02 -7.98892427E-02 + 18 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 19 : -1.45285039E-03 3.56652913E-04 5.61199619E-04 + 20 : 4.66748123E-02 6.45005037E-02 1.55912940E-01 + 21 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 22 : -3.91233410E-01 4.39675188E-02 8.04469466E-02 + 23 : 6.50049949E-01 -4.65670502E-02 -4.28439013E-02 + 24 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 25 : -2.02371171E-03 7.25970366E-04 1.19261669E-03 + 26 : 6.81560230E-02 1.08555755E-01 2.61818939E-01 + 27 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 28 : -4.28334819E-01 5.07556606E-02 9.67868524E-02 + 29 : 6.55818816E-01 -4.24081597E-02 -4.27345483E-02 + 30 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 31 : -1.92174730E-03 1.11159913E-03 1.84099997E-03 + 32 : 1.07348421E-01 1.89983897E-01 4.57553255E-01 + 33 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 34 : -5.11525828E-01 6.70287436E-02 1.36926552E-01 + 35 : 6.66284266E-01 -3.45066856E-02 -4.40994961E-02 +-------------------------------- +-------------------------------- +neighbors [*] : 5 +-------------------------------- + 0 : +******************************** +NEIGHBOR +******************************** +index : 1 +tag : 1 +element : 1 +d : 2.37404897E+00 +dr : 2.27890660E+00 -2.94581477E-01 -5.96586086E-01 +-------------------------------- +cache [*] : 2 +-------------------------------- + 0 : 2.23011099E-01 + 1 : -8.71910841E-02 +-------------------------------- +-------------------------------- +dGdr [*] : 22 +-------------------------------- + 0 : 2.51457587E-01 -3.25045121E-02 -6.58281026E-02 + 1 : 2.88998440E-01 -3.73572077E-02 -7.56557765E-02 + 2 : 3.38080317E-01 -4.37017467E-02 -8.85047299E-02 + 3 : 4.05262911E-01 -5.23860638E-02 -1.06092199E-01 + 4 : 4.90341941E-01 -6.33837530E-02 -1.28364708E-01 + 5 : 6.14682046E-01 -7.94565011E-02 -1.60915220E-01 + 6 : 2.82035960E-03 2.63065032E-03 9.22582258E-03 + 7 : 8.61755883E-01 -9.73314220E-02 -1.91512082E-01 + 8 : 4.24028708E-03 -1.19631366E-02 -3.90841891E-02 + 9 : 1.29698030E-02 7.49362382E-03 1.84573216E-02 + 10 : 2.42741222E-05 2.29202070E-05 8.03320169E-05 + 11 : 8.62556250E-01 -1.09536474E-01 -2.20547836E-01 + 12 : 2.08483358E-03 -1.50186518E-02 -4.96115413E-02 + 13 : 2.01024254E-04 1.64063037E-04 4.00147401E-04 + 14 : 7.67227636E-10 7.28872973E-10 2.55380377E-09 + 15 : 8.45499334E-01 -1.31836306E-01 -2.74466166E-01 + 16 : -3.03965716E-03 -2.16875086E-02 -7.26588307E-02 + 17 : 3.60652589E-08 3.64911277E-08 8.85705436E-08 + 18 : 1.82603085E-19 1.74004570E-19 6.09578252E-19 + 19 : 7.83933775E-01 -1.70454267E-01 -3.69340079E-01 + 20 : -1.66698881E-02 -3.87494094E-02 -1.31711444E-01 + 21 : 7.62662705E-16 8.73196527E-16 2.11376789E-15 +-------------------------------- +******************************** + 1 : +******************************** +NEIGHBOR +******************************** +index : 2 +tag : 2 +element : 0 +d : 4.38615145E+00 +dr : 4.32150139E+00 -4.07852810E-01 -6.29766943E-01 +-------------------------------- +cache [*] : 2 +-------------------------------- + 0 : 7.58593558E-02 + 1 : -5.51579018E-02 +-------------------------------- +-------------------------------- +dGdr [*] : 22 +-------------------------------- + 0 : 1.02909195E-01 -9.71232003E-03 -1.49968271E-02 + 1 : 9.72269643E-02 -9.17604486E-03 -1.41687628E-02 + 2 : 8.84241785E-02 -8.34525931E-03 -1.28859439E-02 + 3 : 7.32881540E-02 -6.91675806E-03 -1.06801902E-02 + 4 : 5.12949136E-02 -4.84108942E-03 -7.47514301E-03 + 5 : 2.46606447E-02 -2.32741178E-03 -3.59376462E-03 + 6 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 7 : 1.31749418E-02 -2.66783475E-03 -6.91423534E-03 + 8 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9 : 3.65674308E-01 -2.84755747E-02 -3.32366225E-02 + 10 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 11 : 1.64381072E-02 -1.38812222E-03 -2.14419476E-03 + 12 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 13 : 3.89148600E-01 -2.89489883E-02 -3.08356086E-02 + 14 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 15 : 2.37497764E-02 -2.05950641E-03 -3.15572643E-03 + 16 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 17 : 4.31374476E-01 -2.90681520E-02 -2.41280217E-02 + 18 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 19 : 2.35351062E-02 -2.18756673E-03 -3.37332709E-03 + 20 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 21 : 5.28195716E-01 -2.82793343E-02 -5.21510890E-03 +-------------------------------- +******************************** + 2 : +******************************** +NEIGHBOR +******************************** +index : 3 +tag : 3 +element : 1 +d : 4.94779513E+00 +dr : -4.91745254E+00 4.51360949E-01 3.09209316E-01 +-------------------------------- +cache [*] : 2 +-------------------------------- + 0 : 4.82411211E-02 + 1 : -4.31091524E-02 +-------------------------------- +-------------------------------- +dGdr [*] : 22 +-------------------------------- + 0 : -1.28722292E-01 1.18151046E-02 8.09405513E-03 + 1 : -1.21360442E-01 1.11393784E-02 7.63114216E-03 + 2 : -1.10035595E-01 1.00998983E-02 6.91903600E-03 + 3 : -9.29950743E-02 8.53579056E-03 5.84752839E-03 + 4 : -7.08750148E-02 6.50544437E-03 4.45661950E-03 + 5 : -4.29595970E-02 3.94315640E-03 2.70129859E-03 + 6 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 7 : -1.18142812E-02 -1.79736537E-03 1.51764701E-03 + 8 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9 : -6.27558686E-01 6.89760655E-02 3.85775736E-02 + 10 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 11 : -1.12726504E-02 1.12543993E-03 1.20673423E-03 + 12 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 13 : -6.32661128E-01 7.17646409E-02 3.86759913E-02 + 14 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 15 : -1.12990120E-02 1.11462218E-03 1.12187999E-03 + 16 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 17 : -6.37748319E-01 7.68477333E-02 3.86239184E-02 + 18 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 19 : -1.09686428E-02 1.05009878E-03 9.19593879E-04 + 20 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 21 : -6.47179677E-01 8.71463673E-02 3.84582287E-02 +-------------------------------- +******************************** + 3 : +******************************** +NEIGHBOR +******************************** +index : 4 +tag : 4 +element : 1 +d : 2.54937435E+00 +dr : -2.54095415E+00 1.19773042E-01 1.68866799E-01 +-------------------------------- +cache [*] : 2 +-------------------------------- + 0 : 2.07876779E-01 + 1 : -8.54153091E-02 +-------------------------------- +-------------------------------- +dGdr [*] : 22 +-------------------------------- + 0 : -2.55773029E-01 1.20563819E-02 1.69981707E-02 + 1 : -2.92119167E-01 1.37696311E-02 1.94136634E-02 + 2 : -3.38725913E-01 1.59665349E-02 2.25110558E-02 + 3 : -4.00765508E-01 1.88908974E-02 2.66340848E-02 + 4 : -4.76075205E-01 2.24407731E-02 3.16390186E-02 + 5 : -5.78967130E-01 2.72907933E-02 3.84770130E-02 + 6 : -1.14840353E-02 8.05089451E-04 1.20581189E-03 + 7 : -8.85931592E-01 5.99478034E-02 8.79500085E-02 + 8 : -1.50078692E-05 2.83732097E-05 4.74212146E-05 + 9 : -1.48093012E-02 -1.30605098E-02 2.22644054E-02 + 10 : -1.50095310E-02 1.00854910E-03 1.50266313E-03 + 11 : -8.97958412E-01 4.39105298E-02 6.34281627E-02 + 12 : -2.35156465E-08 1.21320585E-07 2.03281521E-07 + 13 : -9.88306358E-03 -2.58352344E-02 3.17167907E-03 + 14 : -2.17260655E-02 1.33353531E-03 1.96310718E-03 + 15 : -9.02356345E-01 2.21659290E-02 1.15253465E-02 + 16 : -2.23045546E-14 1.12684715E-12 1.89059355E-12 + 17 : -1.02919851E-02 -3.49165543E-02 3.50709263E-03 + 18 : -2.16133589E-02 1.07596760E-03 1.53232712E-03 + 19 : -8.80313553E-01 -2.05797287E-02 -8.91327698E-02 + 20 : 3.40274389E-24 4.93737081E-23 8.28932263E-23 + 21 : -1.11910951E-02 -5.31227746E-02 5.02365828E-03 +-------------------------------- +******************************** + 4 : +******************************** +NEIGHBOR +******************************** +index : 6 +tag : 6 +element : 1 +d : 7.48550242E+00 +dr : -7.44940232E+00 4.67848857E-01 5.65923103E-01 +-------------------------------- +cache [*] : 2 +-------------------------------- + 0 : 2.64902175E-04 + 1 : -1.54037544E-03 +-------------------------------- +-------------------------------- +dGdr [*] : 22 +-------------------------------- + 0 : -4.60556455E-03 2.89245770E-04 3.49879798E-04 + 1 : -2.92486800E-03 1.83692072E-04 2.22199084E-04 + 2 : -1.60858025E-03 1.01024539E-04 1.22202116E-04 + 3 : -6.93876923E-04 4.35779290E-05 5.27130855E-05 + 4 : -2.21391497E-04 1.39041703E-05 1.68188745E-05 + 5 : -3.52300504E-05 2.21257198E-06 2.67638914E-06 + 6 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 7 : -1.72835020E-06 8.02114963E-07 -1.07124173E-06 + 8 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9 : -7.63889660E-03 4.69923474E-04 5.89941970E-04 + 10 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 11 : -3.46022072E-10 6.63045295E-10 -4.13630297E-10 + 12 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 13 : -7.70678167E-03 4.73580711E-04 5.96083513E-04 + 14 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 15 : -1.77214733E-17 9.88942654E-17 -4.49109853E-17 + 16 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 17 : -7.77854805E-03 4.76944252E-04 6.03448719E-04 + 18 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 19 : -5.64792529E-32 7.84307498E-31 -3.48492454E-31 + 20 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 21 : -7.91349342E-03 4.83092812E-04 6.17609111E-04 +-------------------------------- +******************************** +-------------------------------- +******************************** + 1 : +******************************** +ATOM +******************************** +hasNeighborList : 1 +hasSymmetryFunctions : 1 +hasSymmetryFunctionDerivatives : 1 +useChargeNeuron : 1 +index : 1 +indexStructure : 0 +tag : 1 +element : 1 +numNeighbors : 4 +numNeighborsUnique : 5 +numSymmetryFunctions : 36 +energy : -1.75106987E-01 +chi : -1.62299217E-01 +charge : 2.36205007E-02 +chargeRef : 0.00000000E+00 +r : -1.08878907E+01 4.11792493E-01 6.94909677E-01 +f : 0.00000000E+00 0.00000000E+00 0.00000000E+00 +fRef : 0.00000000E+00 0.00000000E+00 0.00000000E+00 +-------------------------------- +neighborsUnique [*] : 5 +-------------------------------- + 0 : 1 + 1 : 0 + 2 : 2 + 3 : 3 + 4 : 4 +-------------------------------- +-------------------------------- +numNeighborsPerElement [*] : 2 +-------------------------------- + 0 : 1 + 1 : 3 +-------------------------------- +-------------------------------- +numSymmetryFunctionDeriv. [*] : 2 +-------------------------------- + 0 : 22 + 1 : 22 +-------------------------------- +-------------------------------- +cacheSizePerElement [*] : 2 +-------------------------------- + 0 : 2 + 1 : 2 +-------------------------------- +-------------------------------- +G [*] : 36 +-------------------------------- + 0 : 3.13554558E-01 + 1 : -6.13101526E-01 + 2 : -6.08414464E-01 + 3 : 3.19049143E-01 + 4 : -6.01597639E-01 + 5 : 3.23762564E-01 + 6 : -5.90565392E-01 + 7 : 3.27926432E-01 + 8 : -5.72250240E-01 + 9 : 3.29493404E-01 + 10 : -5.41741712E-01 + 11 : 3.24877473E-01 + 12 : -3.98169770E-02 + 13 : 3.01203756E-01 + 14 : -5.97375803E-01 + 15 : -3.49080250E-02 + 16 : -1.06926949E-01 + 17 : -3.70828590E-01 + 18 : -3.60654596E-02 + 19 : 4.05216917E-01 + 20 : -6.04671082E-01 + 21 : -3.82258330E-02 + 22 : -1.06705044E-01 + 23 : -3.70179468E-01 + 24 : -2.63986903E-02 + 25 : 5.95466938E-01 + 26 : -6.07475748E-01 + 27 : -3.41458088E-02 + 28 : -1.09931183E-01 + 29 : -3.72935515E-01 + 30 : -1.47219650E-02 + 31 : 5.82700894E-01 + 32 : -5.92822030E-01 + 33 : -2.44142034E-02 + 34 : -1.23217933E-01 + 35 : -3.78160034E-01 +-------------------------------- +-------------------------------- +dEdG [*] : 37 +-------------------------------- + 0 : 0.00000000E+00 + 1 : 0.00000000E+00 + 2 : 0.00000000E+00 + 3 : 0.00000000E+00 + 4 : 0.00000000E+00 + 5 : 0.00000000E+00 + 6 : 0.00000000E+00 + 7 : 0.00000000E+00 + 8 : 0.00000000E+00 + 9 : 0.00000000E+00 + 10 : 0.00000000E+00 + 11 : 0.00000000E+00 + 12 : 0.00000000E+00 + 13 : 0.00000000E+00 + 14 : 0.00000000E+00 + 15 : 0.00000000E+00 + 16 : 0.00000000E+00 + 17 : 0.00000000E+00 + 18 : 0.00000000E+00 + 19 : 0.00000000E+00 + 20 : 0.00000000E+00 + 21 : 0.00000000E+00 + 22 : 0.00000000E+00 + 23 : 0.00000000E+00 + 24 : 0.00000000E+00 + 25 : 0.00000000E+00 + 26 : 0.00000000E+00 + 27 : 0.00000000E+00 + 28 : 0.00000000E+00 + 29 : 0.00000000E+00 + 30 : 0.00000000E+00 + 31 : 0.00000000E+00 + 32 : 0.00000000E+00 + 33 : 0.00000000E+00 + 34 : 0.00000000E+00 + 35 : 0.00000000E+00 + 36 : 0.00000000E+00 +-------------------------------- +-------------------------------- +dQdG [*] : 36 +-------------------------------- + 0 : 0.00000000E+00 + 1 : 0.00000000E+00 + 2 : 0.00000000E+00 + 3 : 0.00000000E+00 + 4 : 0.00000000E+00 + 5 : 0.00000000E+00 + 6 : 0.00000000E+00 + 7 : 0.00000000E+00 + 8 : 0.00000000E+00 + 9 : 0.00000000E+00 + 10 : 0.00000000E+00 + 11 : 0.00000000E+00 + 12 : 0.00000000E+00 + 13 : 0.00000000E+00 + 14 : 0.00000000E+00 + 15 : 0.00000000E+00 + 16 : 0.00000000E+00 + 17 : 0.00000000E+00 + 18 : 0.00000000E+00 + 19 : 0.00000000E+00 + 20 : 0.00000000E+00 + 21 : 0.00000000E+00 + 22 : 0.00000000E+00 + 23 : 0.00000000E+00 + 24 : 0.00000000E+00 + 25 : 0.00000000E+00 + 26 : 0.00000000E+00 + 27 : 0.00000000E+00 + 28 : 0.00000000E+00 + 29 : 0.00000000E+00 + 30 : 0.00000000E+00 + 31 : 0.00000000E+00 + 32 : 0.00000000E+00 + 33 : 0.00000000E+00 + 34 : 0.00000000E+00 + 35 : 0.00000000E+00 +-------------------------------- +-------------------------------- +dGdr [*] : 36 +-------------------------------- + 0 : -1.70007984E-01 9.42772945E-03 2.76168856E-03 + 1 : 3.90737210E-01 -4.46304266E-02 -8.76637399E-02 + 2 : 4.18591771E-01 -4.85985062E-02 -9.60497846E-02 + 3 : -1.94032573E-01 1.07600041E-02 3.15195515E-03 + 4 : 4.54536895E-01 -5.37712212E-02 -1.06891585E-01 + 5 : -2.23142661E-01 1.23742932E-02 3.62483292E-03 + 6 : 5.03372302E-01 -6.08470063E-02 -1.21623517E-01 + 7 : -2.67628010E-01 1.48412117E-02 4.34747356E-03 + 8 : 5.65436730E-01 -6.98487711E-02 -1.40273436E-01 + 9 : -3.34641775E-01 1.85574351E-02 5.43607625E-03 + 10 : 6.60878378E-01 -8.34295930E-02 -1.68248636E-01 + 11 : -4.44771860E-01 2.46646580E-02 7.22508046E-03 + 12 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 13 : 2.59060116E-03 -2.49811984E-02 -8.28134312E-02 + 14 : 5.51678560E-03 2.63176801E-03 6.54362991E-03 + 15 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 16 : 5.64234756E-03 1.04142921E-02 3.56273238E-02 + 17 : 6.54868654E-01 -6.73081513E-02 -1.29166759E-01 + 18 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 19 : -5.39448891E-03 -4.89103488E-02 -1.63858736E-01 + 20 : 2.45111326E-05 1.57330357E-05 3.87635833E-05 + 21 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 22 : 1.82776522E-04 3.42999962E-04 1.17216784E-03 + 23 : 6.56699132E-01 -6.98704919E-02 -1.35192206E-01 + 24 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 25 : -3.21864276E-02 -1.15913096E-01 -3.91522474E-01 + 26 : 3.38530699E-10 2.57170877E-10 6.35367176E-10 + 27 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 28 : 9.54236884E-08 1.80519595E-07 6.16606838E-07 + 29 : 6.54811591E-01 -7.44534505E-02 -1.46216734E-01 + 30 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 31 : -7.65770462E-02 -1.97662029E-01 -6.71235117E-01 + 32 : 4.17314202E-20 3.29973218E-20 8.61904775E-20 + 33 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 34 : 1.30625672E-14 2.48113559E-14 8.47371260E-14 + 35 : 6.50089505E-01 -8.36145727E-02 -1.68299334E-01 +-------------------------------- +-------------------------------- +neighbors [*] : 4 +-------------------------------- + 0 : +******************************** +NEIGHBOR +******************************** +index : 0 +tag : 0 +element : 1 +d : 2.37404897E+00 +dr : -2.27890660E+00 2.94581477E-01 5.96586086E-01 +-------------------------------- +cache [*] : 2 +-------------------------------- + 0 : 2.23011099E-01 + 1 : -8.71910841E-02 +-------------------------------- +-------------------------------- +dGdr [*] : 22 +-------------------------------- + 0 : -2.51457587E-01 3.25045121E-02 6.58281026E-02 + 1 : -2.88998440E-01 3.73572077E-02 7.56557765E-02 + 2 : -3.38080317E-01 4.37017467E-02 8.85047299E-02 + 3 : -4.05262911E-01 5.23860638E-02 1.06092199E-01 + 4 : -4.90341941E-01 6.33837530E-02 1.28364708E-01 + 5 : -6.14682046E-01 7.94565011E-02 1.60915220E-01 + 6 : -4.44155651E-01 5.36071627E-02 1.03611269E-01 + 7 : -4.30996326E-03 -5.68937866E-03 -1.37619201E-02 + 8 : -1.06082056E-02 -4.05751482E-03 -1.52827395E-02 + 9 : 2.18137234E-02 1.93247630E-02 4.71426648E-02 + 10 : -5.64784352E-01 7.64772644E-02 1.59398807E-01 + 11 : -2.48353859E-05 -3.26474056E-05 -7.90845943E-05 + 12 : -2.53637369E-04 -1.42846269E-04 -5.17874967E-04 + 13 : 2.52100185E-02 2.37223903E-02 5.77835183E-02 + 14 : -7.73394157E-01 1.28445861E-01 2.97186253E-01 + 15 : -4.00209312E-10 -5.23078814E-10 -1.27408726E-09 + 16 : -1.08500648E-07 -7.75776014E-08 -2.76329697E-07 + 17 : 3.18578841E-02 3.24062080E-02 7.87920847E-02 + 18 : -6.86913207E-01 1.59984352E-01 4.16653960E-01 + 19 : -5.23500132E-20 -6.61054993E-20 -1.68021727E-19 + 20 : -1.31996833E-14 -1.08239175E-14 -3.82283904E-14 + 21 : 4.52519790E-02 4.99153936E-02 1.21150155E-01 +-------------------------------- +******************************** + 1 : +******************************** +NEIGHBOR +******************************** +index : 2 +tag : 2 +element : 0 +d : 2.04600216E+00 +dr : 2.04259479E+00 -1.13271334E-01 -3.31808574E-02 +-------------------------------- +cache [*] : 2 +-------------------------------- + 0 : 2.52083703E-01 + 1 : -8.99285877E-02 +-------------------------------- +-------------------------------- +dGdr [*] : 22 +-------------------------------- + 0 : 1.70007984E-01 -9.42772945E-03 -2.76168856E-03 + 1 : 1.94032573E-01 -1.07600041E-02 -3.15195515E-03 + 2 : 2.23142661E-01 -1.23742932E-02 -3.62483292E-03 + 3 : 2.67628010E-01 -1.48412117E-02 -4.34747356E-03 + 4 : 3.34641775E-01 -1.85574351E-02 -5.43607625E-03 + 5 : 4.44771860E-01 -2.46646580E-02 -7.22508046E-03 + 6 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 7 : 4.52107408E-01 -2.94685414E-02 -2.21743293E-02 + 8 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9 : 5.01652345E-03 -6.35336445E-03 -2.03163344E-02 + 10 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 11 : 5.83898806E-01 -2.86753167E-02 2.61313063E-03 + 12 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 13 : 7.11728914E-05 -2.00096633E-04 -6.53950490E-04 + 14 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 15 : 8.25270863E-01 -1.41576059E-02 9.15263916E-02 + 16 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 17 : 1.30881840E-08 -1.02938026E-07 -3.40255881E-07 + 18 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 19 : 7.82746046E-01 3.60216879E-02 2.51520280E-01 + 20 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 21 : 1.37129372E-16 -1.39874310E-14 -4.65086974E-14 +-------------------------------- +******************************** + 2 : +******************************** +NEIGHBOR +******************************** +index : 3 +tag : 3 +element : 1 +d : 7.29139769E+00 +dr : -7.19635914E+00 7.45942426E-01 9.05795402E-01 +-------------------------------- +cache [*] : 2 +-------------------------------- + 0 : 6.89503784E-04 + 1 : -2.90393031E-03 +-------------------------------- +-------------------------------- +dGdr [*] : 22 +-------------------------------- + 0 : -8.61081077E-03 8.92558160E-04 1.08383040E-03 + 1 : -5.67632622E-03 5.88382606E-04 7.14471038E-04 + 2 : -3.27452247E-03 3.39422365E-04 4.12159447E-04 + 3 : -1.50725391E-03 1.56235204E-04 1.89715887E-04 + 4 : -5.23417910E-04 5.42551612E-05 6.58818614E-05 + 5 : -9.49050277E-05 9.83743100E-06 1.19455597E-05 + 6 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 7 : -4.91205569E-05 6.00901965E-06 3.06755953E-05 + 8 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9 : -1.60208158E-02 1.66640591E-03 1.86184484E-03 + 10 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 11 : -1.92009552E-07 5.08468917E-08 2.01951703E-07 + 12 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 13 : -1.61293713E-02 1.67704832E-03 1.85595663E-03 + 14 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 15 : -3.18965538E-12 1.60051556E-12 7.14449724E-12 + 16 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 17 : -1.62116913E-02 1.68436177E-03 1.82837416E-03 + 18 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 19 : -7.94633856E-22 9.91554088E-22 4.92547067E-21 + 20 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 21 : -1.63563862E-02 1.69711887E-03 1.77049342E-03 +-------------------------------- +******************************** + 3 : +******************************** +NEIGHBOR +******************************** +index : 4 +tag : 4 +element : 1 +d : 4.89782252E+00 +dr : -4.81986075E+00 4.14354519E-01 7.65452885E-01 +-------------------------------- +cache [*] : 2 +-------------------------------- + 0 : 5.04225616E-02 + 1 : -4.41961751E-02 +-------------------------------- +-------------------------------- +dGdr [*] : 22 +-------------------------------- + 0 : -1.30668813E-01 1.12333563E-02 2.07518069E-02 + 1 : -1.23917005E-01 1.06529158E-02 1.96795371E-02 + 2 : -1.13182055E-01 9.73005207E-03 1.79746958E-02 + 3 : -9.66021379E-02 8.30470721E-03 1.53416019E-02 + 4 : -7.45713710E-02 6.41076291E-03 1.18428465E-02 + 5 : -4.61014270E-02 3.96325446E-03 7.32147091E-03 + 6 : -1.05423577E-02 8.42577074E-04 1.37649127E-03 + 7 : -1.15770179E-03 3.05160163E-03 7.18761456E-03 + 8 : -5.06654366E-05 -3.41278962E-06 -2.82498778E-05 + 9 : -6.60661561E-01 4.63169823E-02 8.01622497E-02 + 10 : -1.37199644E-02 1.10840113E-03 1.84679788E-03 + 11 : 5.16262793E-07 1.68635229E-05 4.01190592E-05 + 12 : -3.12044816E-07 -5.70596076E-08 -3.42380256E-07 + 13 : -6.65779779E-01 4.44710533E-02 7.55527314E-02 + 14 : -1.96902784E-02 1.62484113E-03 2.80982938E-03 + 15 : 6.48682686E-11 2.64307421E-10 6.31575584E-10 + 16 : -1.12240202E-11 -3.96699016E-12 -2.12607067E-11 + 17 : -6.70457783E-01 4.03628807E-02 6.55962748E-02 + 18 : -1.92557930E-02 1.65598887E-03 3.06087741E-03 + 19 : 1.14132269E-20 3.21166234E-20 7.69057785E-20 + 20 : -1.33044515E-20 -7.48087619E-21 -3.81838154E-20 + 21 : -6.78985098E-01 3.20020603E-02 4.53786858E-02 +-------------------------------- +******************************** +-------------------------------- +******************************** + 2 : +******************************** +ATOM +******************************** +hasNeighborList : 1 +hasSymmetryFunctions : 1 +hasSymmetryFunctionDerivatives : 1 +useChargeNeuron : 1 +index : 2 +indexStructure : 0 +tag : 2 +element : 0 +numNeighbors : 3 +numNeighborsUnique : 4 +numSymmetryFunctions : 24 +energy : -4.32913882E-01 +chi : -2.28364737E-01 +charge : -2.47466264E-02 +chargeRef : 0.00000000E+00 +r : -1.29304855E+01 5.25063826E-01 7.28090534E-01 +f : 0.00000000E+00 0.00000000E+00 0.00000000E+00 +fRef : 0.00000000E+00 0.00000000E+00 0.00000000E+00 +-------------------------------- +neighborsUnique [*] : 4 +-------------------------------- + 0 : 2 + 1 : 0 + 2 : 1 + 3 : 4 +-------------------------------- +-------------------------------- +numNeighborsPerElement [*] : 2 +-------------------------------- + 0 : 0 + 1 : 3 +-------------------------------- +-------------------------------- +numSymmetryFunctionDeriv. [*] : 2 +-------------------------------- + 0 : 12 + 1 : 18 +-------------------------------- +-------------------------------- +cacheSizePerElement [*] : 2 +-------------------------------- + 0 : 2 + 1 : 2 +-------------------------------- +-------------------------------- +G [*] : 24 +-------------------------------- + 0 : -3.05308224E-01 + 1 : -1.38128282E-01 + 2 : -2.99082475E-01 + 3 : -2.94001590E-01 + 4 : -1.23214015E-01 + 5 : -2.87048131E-01 + 6 : -2.79323448E-01 + 7 : -1.06936697E-01 + 8 : -2.70907254E-01 + 9 : -8.42806463E-02 + 10 : -5.32641768E-02 + 11 : -1.90204000E-02 + 12 : -1.94457034E-01 + 13 : -1.63816412E-01 + 14 : -2.95734094E-01 + 15 : -1.53889587E-01 + 16 : -1.57079385E-01 + 17 : -1.00965272E-01 + 18 : -2.99446306E-01 + 19 : -1.37878109E-01 + 20 : -2.98667049E-01 + 21 : -6.26634595E-02 + 22 : -2.81563307E-01 + 23 : 8.19657837E-02 +-------------------------------- +-------------------------------- +dEdG [*] : 25 +-------------------------------- + 0 : 0.00000000E+00 + 1 : 0.00000000E+00 + 2 : 0.00000000E+00 + 3 : 0.00000000E+00 + 4 : 0.00000000E+00 + 5 : 0.00000000E+00 + 6 : 0.00000000E+00 + 7 : 0.00000000E+00 + 8 : 0.00000000E+00 + 9 : 0.00000000E+00 + 10 : 0.00000000E+00 + 11 : 0.00000000E+00 + 12 : 0.00000000E+00 + 13 : 0.00000000E+00 + 14 : 0.00000000E+00 + 15 : 0.00000000E+00 + 16 : 0.00000000E+00 + 17 : 0.00000000E+00 + 18 : 0.00000000E+00 + 19 : 0.00000000E+00 + 20 : 0.00000000E+00 + 21 : 0.00000000E+00 + 22 : 0.00000000E+00 + 23 : 0.00000000E+00 + 24 : 0.00000000E+00 +-------------------------------- +-------------------------------- +dQdG [*] : 24 +-------------------------------- + 0 : 0.00000000E+00 + 1 : 0.00000000E+00 + 2 : 0.00000000E+00 + 3 : 0.00000000E+00 + 4 : 0.00000000E+00 + 5 : 0.00000000E+00 + 6 : 0.00000000E+00 + 7 : 0.00000000E+00 + 8 : 0.00000000E+00 + 9 : 0.00000000E+00 + 10 : 0.00000000E+00 + 11 : 0.00000000E+00 + 12 : 0.00000000E+00 + 13 : 0.00000000E+00 + 14 : 0.00000000E+00 + 15 : 0.00000000E+00 + 16 : 0.00000000E+00 + 17 : 0.00000000E+00 + 18 : 0.00000000E+00 + 19 : 0.00000000E+00 + 20 : 0.00000000E+00 + 21 : 0.00000000E+00 + 22 : 0.00000000E+00 + 23 : 0.00000000E+00 +-------------------------------- +-------------------------------- +dGdr [*] : 24 +-------------------------------- + 0 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1 : 1.33207749E+00 -9.38065290E-02 -8.96104350E-02 + 2 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 3 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 4 : 1.40613456E+00 -9.65377115E-02 -8.55831657E-02 + 5 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 6 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 7 : 1.49300512E+00 -9.94769198E-02 -8.02803339E-02 + 8 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9 : 1.61188303E+00 -1.02960893E-01 -7.15347971E-02 + 10 : 1.71576110E+00 -1.04043916E-01 -5.75063539E-02 + 11 : 1.88047225E+00 -1.08127316E-01 -4.33451302E-02 + 12 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 13 : 2.46961091E-02 -2.16532484E-02 -6.80613968E-02 + 14 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 15 : 1.19404239E+00 -9.17036503E-02 -1.05467875E-01 + 16 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 17 : 9.57706694E-04 -1.31820658E-03 -4.22935575E-03 + 18 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 19 : 1.44794522E+00 -1.04686467E-01 -1.06162344E-01 + 20 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 21 : 1.76459657E+00 -1.11639552E-01 -7.62213047E-02 + 22 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 23 : 1.38878092E+00 -6.25940398E-02 2.42795091E-02 +-------------------------------- +-------------------------------- +neighbors [*] : 3 +-------------------------------- + 0 : +******************************** +NEIGHBOR +******************************** +index : 0 +tag : 0 +element : 1 +d : 4.38615145E+00 +dr : -4.32150139E+00 4.07852810E-01 6.29766943E-01 +-------------------------------- +cache [*] : 2 +-------------------------------- + 0 : 7.58593558E-02 + 1 : -5.51579018E-02 +-------------------------------- +-------------------------------- +dGdr [*] : 18 +-------------------------------- + 0 : -4.80731758E-01 4.53702963E-02 7.00564324E-02 + 1 : -4.57876851E-01 4.32133057E-02 6.67258156E-02 + 2 : -4.18519582E-01 3.94988621E-02 6.09903304E-02 + 3 : -3.45078085E-01 3.25676320E-02 5.02877938E-02 + 4 : -2.27870823E-01 2.15058951E-02 3.32073274E-02 + 5 : -9.87829490E-02 9.32289493E-03 1.43955145E-02 + 6 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 7 : -2.87864567E-02 -1.44544563E-02 -5.28175286E-02 + 8 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9 : -1.16080920E+00 1.28402963E-01 2.31539415E-01 + 10 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 11 : -1.21687295E-03 -9.73597973E-04 -3.44313469E-03 + 12 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 13 : -1.40606853E+00 1.61351013E-01 2.99777142E-01 + 14 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 15 : -1.70970255E+00 2.10442835E-01 4.11815956E-01 + 16 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 17 : -1.33945192E+00 1.87509348E-01 3.97789440E-01 +-------------------------------- +******************************** + 1 : +******************************** +NEIGHBOR +******************************** +index : 1 +tag : 1 +element : 1 +d : 2.04600216E+00 +dr : -2.04259479E+00 1.13271334E-01 3.31808574E-02 +-------------------------------- +cache [*] : 2 +-------------------------------- + 0 : 2.52083703E-01 + 1 : -8.99285877E-02 +-------------------------------- +-------------------------------- +dGdr [*] : 18 +-------------------------------- + 0 : -7.94178175E-01 4.40408551E-02 1.29009988E-02 + 1 : -9.13769389E-01 5.06727413E-02 1.48436939E-02 + 2 : -1.05615427E+00 5.85686416E-02 1.71566599E-02 + 3 : -1.26012945E+00 6.98800095E-02 2.04701274E-02 + 4 : -1.48660152E+00 8.24389340E-02 2.41490448E-02 + 5 : -1.78161912E+00 9.87990251E-02 2.89414476E-02 + 6 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 7 : 4.38999522E-03 3.60842555E-02 1.20968811E-01 + 8 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9 : 2.30590790E-02 -4.09726435E-02 -1.32741072E-01 + 10 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 11 : 2.64792957E-04 2.29274704E-03 7.67876110E-03 + 12 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 13 : 2.66715636E-02 -6.18679715E-02 -2.01777832E-01 + 14 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 15 : 2.93470011E-02 -1.05196958E-01 -3.45727469E-01 + 16 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 17 : 1.80916902E-02 -1.30030043E-01 -4.30337840E-01 +-------------------------------- +******************************** + 2 : +******************************** +NEIGHBOR +******************************** +index : 4 +tag : 4 +element : 1 +d : 6.92888887E+00 +dr : -6.86245554E+00 5.27625853E-01 7.98633742E-01 +-------------------------------- +cache [*] : 2 +-------------------------------- + 0 : 2.35765782E-03 + 1 : -6.52513751E-03 +-------------------------------- +-------------------------------- +dGdr [*] : 18 +-------------------------------- + 0 : -5.71675605E-02 4.39537752E-03 6.65300379E-03 + 1 : -3.44883212E-02 2.65166452E-03 4.01365617E-03 + 2 : -1.83312758E-02 1.40941605E-03 2.13334356E-03 + 3 : -6.67549592E-03 5.13251299E-04 7.76875894E-04 + 4 : -1.28875431E-03 9.90869943E-05 1.49981690E-04 + 5 : -7.01868634E-05 5.39637794E-06 8.16815454E-06 + 6 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 7 : -2.99647554E-04 2.34492108E-05 -8.98855827E-05 + 8 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9 : -5.62922706E-02 4.27333125E-03 6.66953175E-03 + 10 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 11 : -5.62669784E-06 -9.42486353E-07 -6.27065179E-06 + 12 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 13 : -6.85482577E-02 5.20342565E-03 8.16303355E-03 + 14 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 15 : -8.42410220E-02 6.39367537E-03 1.01328178E-02 + 16 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 17 : -6.74206949E-02 5.11473516E-03 8.26889096E-03 +-------------------------------- +******************************** +-------------------------------- +******************************** + 3 : +******************************** +ATOM +******************************** +hasNeighborList : 1 +hasSymmetryFunctions : 1 +hasSymmetryFunctionDerivatives : 1 +useChargeNeuron : 1 +index : 3 +indexStructure : 0 +tag : 3 +element : 1 +numNeighbors : 6 +numNeighborsUnique : 7 +numSymmetryFunctions : 36 +energy : -2.74407753E-01 +chi : -1.49331912E-01 +charge : -1.51993282E-04 +chargeRef : 0.00000000E+00 +r : -3.69153152E+00 -3.34149933E-01 -2.10885725E-01 +f : 0.00000000E+00 0.00000000E+00 0.00000000E+00 +fRef : 0.00000000E+00 0.00000000E+00 0.00000000E+00 +-------------------------------- +neighborsUnique [*] : 7 +-------------------------------- + 0 : 3 + 1 : 0 + 2 : 1 + 3 : 4 + 4 : 5 + 5 : 6 + 6 : 7 +-------------------------------- +-------------------------------- +numNeighborsPerElement [*] : 2 +-------------------------------- + 0 : 0 + 1 : 6 +-------------------------------- +-------------------------------- +numSymmetryFunctionDeriv. [*] : 2 +-------------------------------- + 0 : 22 + 1 : 22 +-------------------------------- +-------------------------------- +cacheSizePerElement [*] : 2 +-------------------------------- + 0 : 2 + 1 : 2 +-------------------------------- +-------------------------------- +G [*] : 36 +-------------------------------- + 0 : -1.63799020E-01 + 1 : 1.52140112E-01 + 2 : 1.43446597E-01 + 3 : -1.55063300E-01 + 4 : 1.33163199E-01 + 5 : -1.46390185E-01 + 6 : 1.20455513E-01 + 7 : -1.36103652E-01 + 8 : 1.05451989E-01 + 9 : -1.25139988E-01 + 10 : 8.56282930E-02 + 11 : -1.13813086E-01 + 12 : -3.98169770E-02 + 13 : -1.14060192E-01 + 14 : 7.32604079E-02 + 15 : -3.49080250E-02 + 16 : -1.12184341E-01 + 17 : 1.36045133E-01 + 18 : -3.60654596E-02 + 19 : -1.30086055E-01 + 20 : 7.83465926E-02 + 21 : -3.82258330E-02 + 22 : -1.06790992E-01 + 23 : 1.39848648E-01 + 24 : -2.63986903E-02 + 25 : -1.58271251E-01 + 26 : 8.32353329E-02 + 27 : -3.41458088E-02 + 28 : -1.09931206E-01 + 29 : 1.43942725E-01 + 30 : -1.47219650E-02 + 31 : -1.26845196E-01 + 32 : 8.96213493E-02 + 33 : -2.44142034E-02 + 34 : -1.23217933E-01 + 35 : 1.51940263E-01 +-------------------------------- +-------------------------------- +dEdG [*] : 37 +-------------------------------- + 0 : 0.00000000E+00 + 1 : 0.00000000E+00 + 2 : 0.00000000E+00 + 3 : 0.00000000E+00 + 4 : 0.00000000E+00 + 5 : 0.00000000E+00 + 6 : 0.00000000E+00 + 7 : 0.00000000E+00 + 8 : 0.00000000E+00 + 9 : 0.00000000E+00 + 10 : 0.00000000E+00 + 11 : 0.00000000E+00 + 12 : 0.00000000E+00 + 13 : 0.00000000E+00 + 14 : 0.00000000E+00 + 15 : 0.00000000E+00 + 16 : 0.00000000E+00 + 17 : 0.00000000E+00 + 18 : 0.00000000E+00 + 19 : 0.00000000E+00 + 20 : 0.00000000E+00 + 21 : 0.00000000E+00 + 22 : 0.00000000E+00 + 23 : 0.00000000E+00 + 24 : 0.00000000E+00 + 25 : 0.00000000E+00 + 26 : 0.00000000E+00 + 27 : 0.00000000E+00 + 28 : 0.00000000E+00 + 29 : 0.00000000E+00 + 30 : 0.00000000E+00 + 31 : 0.00000000E+00 + 32 : 0.00000000E+00 + 33 : 0.00000000E+00 + 34 : 0.00000000E+00 + 35 : 0.00000000E+00 + 36 : 0.00000000E+00 +-------------------------------- +-------------------------------- +dQdG [*] : 36 +-------------------------------- + 0 : 0.00000000E+00 + 1 : 0.00000000E+00 + 2 : 0.00000000E+00 + 3 : 0.00000000E+00 + 4 : 0.00000000E+00 + 5 : 0.00000000E+00 + 6 : 0.00000000E+00 + 7 : 0.00000000E+00 + 8 : 0.00000000E+00 + 9 : 0.00000000E+00 + 10 : 0.00000000E+00 + 11 : 0.00000000E+00 + 12 : 0.00000000E+00 + 13 : 0.00000000E+00 + 14 : 0.00000000E+00 + 15 : 0.00000000E+00 + 16 : 0.00000000E+00 + 17 : 0.00000000E+00 + 18 : 0.00000000E+00 + 19 : 0.00000000E+00 + 20 : 0.00000000E+00 + 21 : 0.00000000E+00 + 22 : 0.00000000E+00 + 23 : 0.00000000E+00 + 24 : 0.00000000E+00 + 25 : 0.00000000E+00 + 26 : 0.00000000E+00 + 27 : 0.00000000E+00 + 28 : 0.00000000E+00 + 29 : 0.00000000E+00 + 30 : 0.00000000E+00 + 31 : 0.00000000E+00 + 32 : 0.00000000E+00 + 33 : 0.00000000E+00 + 34 : 0.00000000E+00 + 35 : 0.00000000E+00 +-------------------------------- +-------------------------------- +dGdr [*] : 36 +-------------------------------- + 0 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1 : -1.47238553E-03 5.16717567E-02 -1.39489172E-02 + 2 : -1.88255679E-03 5.54986537E-02 -1.55715635E-02 + 3 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 4 : -3.79233978E-03 6.04496785E-02 -1.73560380E-02 + 5 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 6 : -8.68008350E-03 6.71835249E-02 -1.93657699E-02 + 7 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 8 : -1.84698621E-02 7.57246310E-02 -2.13936886E-02 + 9 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 10 : -3.96141468E-02 8.87266265E-02 -2.36630669E-02 + 11 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 12 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 13 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 14 : 1.44416364E-02 7.00019689E-02 -2.31215354E-02 + 15 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 16 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 17 : 4.24662604E-02 5.67799644E-02 -1.68057928E-02 + 18 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 19 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 20 : 1.69596350E-02 1.08022480E-01 -3.60711921E-02 + 21 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 22 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 23 : 4.44651078E-02 8.39835918E-02 -2.60595846E-02 + 24 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 25 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 26 : 2.07380725E-02 1.82644492E-01 -6.01856686E-02 + 27 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 28 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 29 : 4.56558283E-02 8.58954310E-02 -2.76470287E-02 + 30 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 31 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 32 : 2.75776683E-02 3.25508772E-01 -1.06313533E-01 + 33 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 34 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 35 : 4.79993983E-02 8.91495094E-02 -3.06883458E-02 +-------------------------------- +-------------------------------- +neighbors [*] : 6 +-------------------------------- + 0 : +******************************** +NEIGHBOR +******************************** +index : 0 +tag : 0 +element : 1 +d : 4.94779513E+00 +dr : 4.91745254E+00 -4.51360949E-01 -3.09209316E-01 +-------------------------------- +cache [*] : 2 +-------------------------------- + 0 : 4.82411211E-02 + 1 : -4.31091524E-02 +-------------------------------- +-------------------------------- +dGdr [*] : 22 +-------------------------------- + 0 : 1.28722292E-01 -1.18151046E-02 -8.09405513E-03 + 1 : 1.21360442E-01 -1.11393784E-02 -7.63114216E-03 + 2 : 1.10035595E-01 -1.00998983E-02 -6.91903600E-03 + 3 : 9.29950743E-02 -8.53579056E-03 -5.84752839E-03 + 4 : 7.08750148E-02 -6.50544437E-03 -4.45661950E-03 + 5 : 4.29595970E-02 -3.94315640E-03 -2.70129859E-03 + 6 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 7 : 5.53251454E-03 -3.54415591E-03 -1.65763540E-04 + 8 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9 : 6.38093422E-01 -4.72189684E-02 -4.08995122E-02 + 10 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 11 : 5.42579782E-03 -3.79235109E-04 -3.96184084E-04 + 12 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 13 : 6.43707276E-01 -4.52783759E-02 -4.14356721E-02 + 14 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 15 : 5.51501066E-03 -3.95990669E-04 -3.96557630E-04 + 16 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 17 : 6.49604813E-01 -4.09321392E-02 -4.21756864E-02 + 18 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 19 : 5.50495355E-03 -4.23595115E-04 -3.83042420E-04 + 20 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 21 : 6.60676847E-01 -3.19636181E-02 -4.36263494E-02 +-------------------------------- +******************************** + 1 : +******************************** +NEIGHBOR +******************************** +index : 1 +tag : 1 +element : 1 +d : 7.29139769E+00 +dr : 7.19635914E+00 -7.45942426E-01 -9.05795402E-01 +-------------------------------- +cache [*] : 2 +-------------------------------- + 0 : 6.89503784E-04 + 1 : -2.90393031E-03 +-------------------------------- +-------------------------------- +dGdr [*] : 22 +-------------------------------- + 0 : 8.61081077E-03 -8.92558160E-04 -1.08383040E-03 + 1 : 5.67632622E-03 -5.88382606E-04 -7.14471038E-04 + 2 : 3.27452247E-03 -3.39422365E-04 -4.12159447E-04 + 3 : 1.50725391E-03 -1.56235204E-04 -1.89715887E-04 + 4 : 5.23417910E-04 -5.42551612E-05 -6.58818614E-05 + 5 : 9.49050277E-05 -9.83743100E-06 -1.19455597E-05 + 6 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 7 : 2.83223268E-05 -6.70466504E-06 1.62245776E-05 + 8 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9 : 1.59959900E-02 -1.64514645E-03 -2.16049506E-03 + 10 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 11 : 3.82222763E-08 -1.62866462E-08 4.42644288E-08 + 12 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 13 : 1.61197318E-02 -1.65505187E-03 -2.19213714E-03 + 14 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 15 : 7.06982831E-14 -6.41878921E-14 1.50006265E-13 + 16 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 17 : 1.62327403E-02 -1.66097786E-03 -2.23758151E-03 + 18 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 19 : 2.66505704E-25 -5.13886739E-25 9.77094328E-25 + 20 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 21 : 1.64391253E-02 -1.67061763E-03 -2.32698446E-03 +-------------------------------- +******************************** + 2 : +******************************** +NEIGHBOR +******************************** +index : 4 +tag : 4 +element : 1 +d : 2.40362043E+00 +dr : 2.37649839E+00 -3.31587907E-01 -1.40342518E-01 +-------------------------------- +cache [*] : 2 +-------------------------------- + 0 : 2.20436919E-01 + 1 : -8.69068320E-02 +-------------------------------- +-------------------------------- +dGdr [*] : 22 +-------------------------------- + 0 : 2.58155493E-01 -3.60199021E-02 -1.52451994E-02 + 1 : 2.96407123E-01 -4.13570730E-02 -1.75041237E-02 + 2 : 3.46264882E-01 -4.83136231E-02 -2.04484403E-02 + 3 : 4.14210432E-01 -5.77939252E-02 -2.44609191E-02 + 4 : 4.99690672E-01 -6.97208064E-02 -2.95088973E-02 + 5 : 6.23335531E-01 -8.69727179E-02 -3.68106615E-02 + 6 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 7 : 8.62093087E-01 -9.05312882E-02 -5.87197466E-02 + 8 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9 : -6.41638348E-03 -8.72007199E-03 -1.98922496E-03 + 10 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 11 : 8.73192365E-01 -1.17141454E-01 -5.29376886E-02 + 12 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 13 : -1.18399918E-02 -2.68293871E-02 3.13595348E-03 + 14 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 15 : 8.78456712E-01 -1.56045094E-01 -4.11232277E-02 + 16 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 17 : -1.32708543E-02 -3.68944580E-02 4.12137256E-03 + 18 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 19 : 8.58925377E-01 -2.28430122E-01 -1.61091896E-02 + 20 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 21 : -1.61186740E-02 -5.71932526E-02 6.04272814E-03 +-------------------------------- +******************************** + 3 : +******************************** +NEIGHBOR +******************************** +index : 5 +tag : 5 +element : 1 +d : 4.88848810E+00 +dr : -4.86443885E+00 -1.61643973E-01 4.56532377E-01 +-------------------------------- +cache [*] : 2 +-------------------------------- + 0 : 5.08360544E-02 + 1 : -4.43991218E-02 +-------------------------------- +-------------------------------- +dGdr [*] : 22 +-------------------------------- + 0 : -1.32735894E-01 -4.41077746E-03 1.24573944E-02 + 1 : -1.26013588E-01 -4.18739708E-03 1.18264994E-02 + 2 : -1.15253891E-01 -3.82985528E-03 1.08166912E-02 + 3 : -9.85505090E-02 -3.27480647E-03 9.24906233E-03 + 4 : -7.62560077E-02 -2.53396629E-03 7.15670142E-03 + 5 : -4.73159107E-02 -1.57229477E-03 4.44064482E-03 + 6 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 7 : -1.29376307E-02 3.00303260E-03 1.64342393E-03 + 8 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9 : -6.65106720E-01 -3.30192505E-02 6.04376062E-02 + 10 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 11 : -1.26954389E-02 8.28310730E-05 1.09071490E-03 + 12 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 13 : -6.70750438E-01 -3.54991597E-02 6.05553194E-02 + 14 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 15 : -1.27603003E-02 -1.02163290E-05 1.11421861E-03 + 16 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 17 : -6.76604708E-01 -4.01725808E-02 6.02723139E-02 + 18 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 19 : -1.24551248E-02 -1.87955774E-04 1.12342024E-03 + 20 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 21 : -6.87547314E-01 -4.96922126E-02 5.95967276E-02 +-------------------------------- +******************************** + 4 : +******************************** +NEIGHBOR +******************************** +index : 6 +tag : 6 +element : 1 +d : 2.54498398E+00 +dr : -2.53194978E+00 1.64879081E-02 2.56713787E-01 +-------------------------------- +cache [*] : 2 +-------------------------------- + 0 : 2.08251887E-01 + 1 : -8.54624293E-02 +-------------------------------- +-------------------------------- +dGdr [*] : 22 +-------------------------------- + 0 : -2.55447160E-01 1.66345690E-03 2.58997270E-02 + 1 : -2.91797041E-01 1.90016518E-03 2.95852328E-02 + 2 : -3.38432944E-01 2.20385544E-03 3.43136359E-02 + 3 : -4.00558331E-01 2.60841231E-03 4.06125142E-02 + 4 : -4.76060019E-01 3.10007486E-03 4.82676123E-02 + 5 : -5.79409573E-01 3.77308109E-03 5.87461991E-02 + 6 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 7 : -8.69124118E-01 2.10751128E-02 8.03326113E-02 + 8 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9 : -1.49293461E-02 3.41831498E-02 1.50355964E-03 + 10 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 11 : -8.82882310E-01 9.41537811E-03 8.83142306E-02 + 12 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 13 : -1.15321439E-02 2.56428237E-02 6.09402288E-03 + 14 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 15 : -8.91949494E-01 -2.61931911E-02 1.00591235E-01 + 16 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 17 : -1.14007801E-02 3.41356921E-02 7.78746568E-03 + 18 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 19 : -8.79552874E-01 -9.64670982E-02 1.21682344E-01 + 20 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 21 : -1.11504558E-02 5.17538369E-02 1.11694028E-02 +-------------------------------- +******************************** + 5 : +******************************** +NEIGHBOR +******************************** +index : 7 +tag : 7 +element : 1 +d : 7.42168843E+00 +dr : -7.41744094E+00 -2.50341487E-01 1.89223608E-02 +-------------------------------- +cache [*] : 2 +-------------------------------- + 0 : 3.75793243E-04 + 1 : -1.94265821E-03 +-------------------------------- +-------------------------------- +dGdr [*] : 22 +-------------------------------- + 0 : -5.83315597E-03 -1.96871259E-04 1.48807497E-05 + 1 : -3.75070541E-03 -1.26587751E-04 9.56828665E-06 + 2 : -2.09582521E-03 -7.07349075E-05 5.34658263E-06 + 3 : -9.23836431E-04 -3.11798351E-05 2.35676515E-06 + 4 : -3.03216597E-04 -1.02336769E-05 7.73524711E-07 + 5 : -5.04027622E-05 -1.70111262E-06 1.28580633E-07 + 6 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 7 : -3.38109329E-05 2.03445157E-06 1.47857343E-05 + 8 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9 : -1.01032235E-02 -3.59676807E-04 -8.61408491E-05 + 10 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 11 : -8.73599511E-08 1.55012904E-08 7.50364785E-08 + 12 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 13 : -1.01695421E-02 -3.64441062E-04 -9.79019762E-05 + 14 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 15 : -6.08329116E-13 2.80530318E-13 9.99953242E-13 + 16 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 17 : -1.02170400E-02 -3.70967213E-04 -1.20855550E-04 + 18 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 19 : -3.39213157E-23 3.74970020E-23 1.04526765E-22 + 20 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 21 : -1.02989271E-02 -3.83645314E-04 -1.67178813E-04 +-------------------------------- +******************************** +-------------------------------- +******************************** + 4 : +******************************** +ATOM +******************************** +hasNeighborList : 1 +hasSymmetryFunctions : 1 +hasSymmetryFunctionDerivatives : 1 +useChargeNeuron : 1 +index : 4 +indexStructure : 0 +tag : 4 +element : 1 +numNeighbors : 6 +numNeighborsUnique : 7 +numSymmetryFunctions : 36 +energy : -2.69999525E-01 +chi : -1.48572339E-01 +charge : -4.72554224E-04 +chargeRef : 0.00000000E+00 +r : -6.06802991E+00 -2.56202610E-03 -7.05432077E-02 +f : 0.00000000E+00 0.00000000E+00 0.00000000E+00 +fRef : 0.00000000E+00 0.00000000E+00 0.00000000E+00 +-------------------------------- +neighborsUnique [*] : 7 +-------------------------------- + 0 : 4 + 1 : 0 + 2 : 1 + 3 : 2 + 4 : 3 + 5 : 5 + 6 : 6 +-------------------------------- +-------------------------------- +numNeighborsPerElement [*] : 2 +-------------------------------- + 0 : 1 + 1 : 5 +-------------------------------- +-------------------------------- +numSymmetryFunctionDeriv. [*] : 2 +-------------------------------- + 0 : 22 + 1 : 22 +-------------------------------- +-------------------------------- +cacheSizePerElement [*] : 2 +-------------------------------- + 0 : 2 + 1 : 2 +-------------------------------- +-------------------------------- +G [*] : 36 +-------------------------------- + 0 : -1.59334485E-01 + 1 : 1.50289716E-01 + 2 : 1.41768617E-01 + 3 : -1.52554892E-01 + 4 : 1.31521084E-01 + 5 : -1.45156399E-01 + 6 : 1.18684118E-01 + 7 : -1.35696515E-01 + 8 : 1.03397284E-01 + 9 : -1.25067778E-01 + 10 : 8.31099725E-02 + 11 : -1.13809547E-01 + 12 : -3.98169770E-02 + 13 : -1.14055866E-01 + 14 : 6.89558839E-02 + 15 : -3.49080250E-02 + 16 : -1.06813116E-01 + 17 : 1.27103530E-01 + 18 : -3.60654596E-02 + 19 : -1.30086051E-01 + 20 : 7.38832145E-02 + 21 : -3.82258330E-02 + 22 : -1.01070833E-01 + 23 : 1.30777279E-01 + 24 : -2.63986903E-02 + 25 : -1.58271251E-01 + 26 : 8.24287132E-02 + 27 : -3.41458088E-02 + 28 : -1.03582032E-01 + 29 : 1.31963640E-01 + 30 : -1.47219650E-02 + 31 : -1.26845196E-01 + 32 : 9.62189664E-02 + 33 : -2.44142034E-02 + 34 : -1.15422891E-01 + 35 : 1.34028406E-01 +-------------------------------- +-------------------------------- +dEdG [*] : 37 +-------------------------------- + 0 : 0.00000000E+00 + 1 : 0.00000000E+00 + 2 : 0.00000000E+00 + 3 : 0.00000000E+00 + 4 : 0.00000000E+00 + 5 : 0.00000000E+00 + 6 : 0.00000000E+00 + 7 : 0.00000000E+00 + 8 : 0.00000000E+00 + 9 : 0.00000000E+00 + 10 : 0.00000000E+00 + 11 : 0.00000000E+00 + 12 : 0.00000000E+00 + 13 : 0.00000000E+00 + 14 : 0.00000000E+00 + 15 : 0.00000000E+00 + 16 : 0.00000000E+00 + 17 : 0.00000000E+00 + 18 : 0.00000000E+00 + 19 : 0.00000000E+00 + 20 : 0.00000000E+00 + 21 : 0.00000000E+00 + 22 : 0.00000000E+00 + 23 : 0.00000000E+00 + 24 : 0.00000000E+00 + 25 : 0.00000000E+00 + 26 : 0.00000000E+00 + 27 : 0.00000000E+00 + 28 : 0.00000000E+00 + 29 : 0.00000000E+00 + 30 : 0.00000000E+00 + 31 : 0.00000000E+00 + 32 : 0.00000000E+00 + 33 : 0.00000000E+00 + 34 : 0.00000000E+00 + 35 : 0.00000000E+00 + 36 : 0.00000000E+00 +-------------------------------- +-------------------------------- +dQdG [*] : 36 +-------------------------------- + 0 : 0.00000000E+00 + 1 : 0.00000000E+00 + 2 : 0.00000000E+00 + 3 : 0.00000000E+00 + 4 : 0.00000000E+00 + 5 : 0.00000000E+00 + 6 : 0.00000000E+00 + 7 : 0.00000000E+00 + 8 : 0.00000000E+00 + 9 : 0.00000000E+00 + 10 : 0.00000000E+00 + 11 : 0.00000000E+00 + 12 : 0.00000000E+00 + 13 : 0.00000000E+00 + 14 : 0.00000000E+00 + 15 : 0.00000000E+00 + 16 : 0.00000000E+00 + 17 : 0.00000000E+00 + 18 : 0.00000000E+00 + 19 : 0.00000000E+00 + 20 : 0.00000000E+00 + 21 : 0.00000000E+00 + 22 : 0.00000000E+00 + 23 : 0.00000000E+00 + 24 : 0.00000000E+00 + 25 : 0.00000000E+00 + 26 : 0.00000000E+00 + 27 : 0.00000000E+00 + 28 : 0.00000000E+00 + 29 : 0.00000000E+00 + 30 : 0.00000000E+00 + 31 : 0.00000000E+00 + 32 : 0.00000000E+00 + 33 : 0.00000000E+00 + 34 : 0.00000000E+00 + 35 : 0.00000000E+00 +-------------------------------- +-------------------------------- +dGdr [*] : 36 +-------------------------------- + 0 : -1.22377345E-02 9.40908845E-04 1.42419396E-03 + 1 : 1.04849588E-02 -2.21306146E-02 1.12649540E-02 + 2 : 8.75943517E-03 -2.57474399E-02 1.11939669E-02 + 3 : -7.32335510E-03 5.63062516E-04 8.52271968E-04 + 4 : 8.93898512E-03 -3.05732896E-02 1.07630041E-02 + 5 : -3.87300397E-03 2.97779273E-04 4.50729572E-04 + 6 : 1.25262196E-02 -3.73050968E-02 9.77215762E-03 + 7 : -1.41775092E-03 1.09005010E-04 1.64993961E-04 + 8 : 2.14909924E-02 -4.59792090E-02 8.11166964E-03 + 9 : -2.90105334E-04 2.23050005E-05 3.37616626E-05 + 10 : 4.21255340E-02 -5.88237683E-02 5.43983243E-03 + 11 : -1.75217820E-05 1.34717742E-06 2.03913690E-06 + 12 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 13 : -1.39996173E-05 1.36496066E-05 2.04089702E-05 + 14 : -1.62274699E-02 -4.02185315E-02 9.79353571E-03 + 15 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 16 : -1.80091793E-02 1.35693700E-03 2.10751144E-03 + 17 : -7.98424476E-03 2.28544398E-03 3.18366152E-02 + 18 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 19 : -1.15174006E-08 2.87831544E-08 4.54120597E-08 + 20 : -1.84680716E-02 -7.34047878E-02 7.51635150E-03 + 21 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 22 : -1.91795564E-02 1.43419905E-03 2.22819752E-03 + 23 : -9.44021059E-03 -2.13162269E-02 3.03077541E-02 + 24 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 25 : -6.29881057E-15 5.67168329E-14 9.34851924E-14 + 26 : -2.32664946E-02 -1.25236333E-01 1.21133524E-02 + 27 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 28 : -2.12895960E-02 1.56775021E-03 2.43722711E-03 + 29 : -9.12804249E-03 -3.26916622E-02 2.37475923E-02 + 30 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 31 : 1.28234926E-28 5.22102145E-26 8.74810108E-26 + 32 : -3.22098181E-02 -2.26108654E-01 2.10809600E-02 + 33 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 34 : -2.61401501E-02 1.86551116E-03 2.90399401E-03 + 35 : -8.47744481E-03 -5.56387616E-02 1.04421931E-02 +-------------------------------- +-------------------------------- +neighbors [*] : 6 +-------------------------------- + 0 : +******************************** +NEIGHBOR +******************************** +index : 0 +tag : 0 +element : 1 +d : 2.54937435E+00 +dr : 2.54095415E+00 -1.19773042E-01 -1.68866799E-01 +-------------------------------- +cache [*] : 2 +-------------------------------- + 0 : 2.07876779E-01 + 1 : -8.54153091E-02 +-------------------------------- +-------------------------------- +dGdr [*] : 22 +-------------------------------- + 0 : 2.55773029E-01 -1.20563819E-02 -1.69981707E-02 + 1 : 2.92119167E-01 -1.37696311E-02 -1.94136634E-02 + 2 : 3.38725913E-01 -1.59665349E-02 -2.25110558E-02 + 3 : 4.00765508E-01 -1.88908974E-02 -2.66340848E-02 + 4 : 4.76075205E-01 -2.24407731E-02 -3.16390186E-02 + 5 : 5.78967130E-01 -2.72907933E-02 -3.84770130E-02 + 6 : -4.24742134E-06 -2.07947426E-05 -3.49477400E-05 + 7 : 8.64365789E-01 -6.04038588E-02 -6.87251326E-02 + 8 : -9.09731208E-04 1.60711687E-04 2.58179817E-04 + 9 : 1.95045456E-02 1.00997519E-02 4.66512138E-02 + 10 : -8.16206181E-09 -4.49843019E-08 -7.55878548E-08 + 11 : 8.82544434E-01 -4.42252593E-02 -5.85515044E-02 + 12 : -9.65782345E-04 1.89298569E-04 3.05440832E-04 + 13 : 1.94534320E-02 2.29580690E-02 5.55824347E-02 + 14 : -1.50916242E-14 -8.87242577E-14 -1.49072091E-13 + 15 : 8.98358382E-01 -2.03235598E-02 -6.15094940E-02 + 16 : -1.06522055E-03 2.50378334E-04 4.06677285E-04 + 17 : 2.11499693E-02 3.09035330E-02 7.44651072E-02 + 18 : -1.34386892E-26 -8.17253325E-26 -1.37306841E-25 + 19 : 8.99325164E-01 2.88714817E-02 -6.55091087E-02 + 20 : -1.29120663E-03 4.06161733E-04 6.65229177E-04 + 21 : 2.45600804E-02 4.68819666E-02 1.12623180E-01 +-------------------------------- +******************************** + 1 : +******************************** +NEIGHBOR +******************************** +index : 1 +tag : 1 +element : 1 +d : 4.89782252E+00 +dr : 4.81986075E+00 -4.14354519E-01 -7.65452885E-01 +-------------------------------- +cache [*] : 2 +-------------------------------- + 0 : 5.04225616E-02 + 1 : -4.41961751E-02 +-------------------------------- +-------------------------------- +dGdr [*] : 22 +-------------------------------- + 0 : 1.30668813E-01 -1.12333563E-02 -2.07518069E-02 + 1 : 1.23917005E-01 -1.06529158E-02 -1.96795371E-02 + 2 : 1.13182055E-01 -9.73005207E-03 -1.79746958E-02 + 3 : 9.66021379E-02 -8.30470721E-03 -1.53416019E-02 + 4 : 7.45713710E-02 -6.41076291E-03 -1.18428465E-02 + 5 : 4.61014270E-02 -3.96325446E-03 -7.32147091E-03 + 6 : 2.83525668E-06 2.44415562E-06 1.21083402E-05 + 7 : 1.48663122E-02 1.31235543E-03 4.46269107E-03 + 8 : 1.21246064E-03 -1.32492068E-04 -3.24587918E-04 + 9 : 6.40483129E-01 -6.55420704E-02 -1.26603224E-01 + 10 : 2.93739950E-09 2.91280515E-09 1.43228087E-08 + 11 : 1.17350941E-02 -1.14165265E-03 -1.55842538E-03 + 12 : 1.28961305E-03 -1.43313106E-04 -3.56409992E-04 + 13 : 6.43762541E-01 -6.79493906E-02 -1.32219423E-01 + 14 : 1.60200187E-15 1.71466942E-15 8.40047289E-15 + 15 : 1.18904526E-02 -1.14509074E-03 -1.65945866E-03 + 16 : 1.42784076E-03 -1.63990160E-04 -4.19449696E-04 + 17 : 6.44967852E-01 -7.22641212E-02 -1.42426615E-01 + 18 : 1.25252124E-28 1.39538887E-28 6.82383105E-28 + 19 : 1.18170990E-02 -1.08697500E-03 -1.74430815E-03 + 20 : 1.74418387E-03 -2.13424942E-04 -5.73597360E-04 + 21 : 6.46503291E-01 -8.09044376E-02 -1.62906268E-01 +-------------------------------- +******************************** + 2 : +******************************** +NEIGHBOR +******************************** +index : 2 +tag : 2 +element : 0 +d : 6.92888887E+00 +dr : 6.86245554E+00 -5.27625853E-01 -7.98633742E-01 +-------------------------------- +cache [*] : 2 +-------------------------------- + 0 : 2.35765782E-03 + 1 : -6.52513751E-03 +-------------------------------- +-------------------------------- +dGdr [*] : 22 +-------------------------------- + 0 : 1.22377345E-02 -9.40908845E-04 -1.42419396E-03 + 1 : 7.32335510E-03 -5.63062516E-04 -8.52271968E-04 + 2 : 3.87300397E-03 -2.97779273E-04 -4.50729572E-04 + 3 : 1.41775092E-03 -1.09005010E-04 -1.64993961E-04 + 4 : 2.90105334E-04 -2.23050005E-05 -3.37616626E-05 + 5 : 1.75217820E-05 -1.34717742E-06 -2.03913690E-06 + 6 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 7 : 1.54117819E-05 4.70098030E-06 2.43042962E-06 + 8 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9 : 1.77064499E-02 -1.38515662E-03 -2.04110334E-03 + 10 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 11 : 1.67420629E-08 1.32883423E-08 1.58529863E-08 + 12 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 13 : 1.88557257E-02 -1.48018451E-03 -2.17722836E-03 + 14 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 15 : 1.97884329E-14 3.02927555E-14 4.71864252E-14 + 16 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 17 : 2.09269758E-02 -1.65413838E-03 -2.42445470E-03 + 18 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 19 : 1.31852022E-26 2.93755791E-26 4.91434475E-26 + 20 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 21 : 2.56871729E-02 -2.05824795E-03 -2.99562583E-03 +-------------------------------- +******************************** + 3 : +******************************** +NEIGHBOR +******************************** +index : 3 +tag : 3 +element : 1 +d : 2.40362043E+00 +dr : -2.37649839E+00 3.31587907E-01 1.40342518E-01 +-------------------------------- +cache [*] : 2 +-------------------------------- + 0 : 2.20436919E-01 + 1 : -8.69068320E-02 +-------------------------------- +-------------------------------- +dGdr [*] : 22 +-------------------------------- + 0 : -2.58155493E-01 3.60199021E-02 1.52451994E-02 + 1 : -2.96407123E-01 4.13570730E-02 1.75041237E-02 + 2 : -3.46264882E-01 4.83136231E-02 2.04484403E-02 + 3 : -4.14210432E-01 5.77939252E-02 2.44609191E-02 + 4 : -4.99690672E-01 6.97208064E-02 2.95088973E-02 + 5 : -6.23335531E-01 8.69727179E-02 3.68106615E-02 + 6 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 7 : -8.56684771E-01 9.42905800E-02 5.54452523E-02 + 8 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9 : 8.33163602E-03 2.36995583E-02 -1.05874595E-02 + 10 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 11 : -8.70321585E-01 1.18405017E-01 5.21743530E-02 + 12 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 13 : 1.18337242E-02 4.00619862E-02 -1.39402947E-02 + 14 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 15 : -8.81380786E-01 1.46339104E-01 5.06215077E-02 + 16 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 17 : 1.36227641E-02 5.45536132E-02 -1.87174914E-02 + 18 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 19 : -8.73295881E-01 1.97947871E-01 4.57307276E-02 + 20 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 21 : 1.72355324E-02 8.39554255E-02 -2.84272840E-02 +-------------------------------- +******************************** + 4 : +******************************** +NEIGHBOR +******************************** +index : 5 +tag : 5 +element : 1 +d : 7.26748325E+00 +dr : -7.24093724E+00 1.69943934E-01 5.96874895E-01 +-------------------------------- +cache [*] : 2 +-------------------------------- + 0 : 7.61287457E-04 + 1 : -3.10047074E-03 +-------------------------------- +-------------------------------- +dGdr [*] : 22 +-------------------------------- + 0 : -9.28098761E-03 2.17823673E-04 7.65037497E-04 + 1 : -6.14576482E-03 1.44240368E-04 5.06599160E-04 + 2 : -3.56581765E-03 8.36893152E-05 2.93932534E-04 + 3 : -1.65421462E-03 3.88242199E-05 1.36357925E-04 + 4 : -5.80325886E-04 1.36201794E-05 4.78366184E-05 + 5 : -1.06882781E-04 2.50852612E-06 8.81041313E-06 + 6 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 7 : -4.93007416E-05 2.90466365E-05 -1.86000891E-07 + 8 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9 : -1.75526368E-02 2.26449980E-04 1.47114935E-03 + 10 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 11 : -1.54713968E-07 1.53389547E-07 -1.58499003E-08 + 12 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 13 : -1.76749021E-02 2.06932635E-04 1.48459874E-03 + 14 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 15 : -1.81505318E-12 3.45655735E-12 -5.37029274E-13 + 16 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 17 : -1.77717280E-02 1.65714605E-04 1.49914721E-03 + 18 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 19 : -2.51684052E-22 9.66512462E-22 -1.72737424E-22 + 20 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 21 : -1.79433902E-02 8.20722642E-05 1.52648901E-03 +-------------------------------- +******************************** + 5 : +******************************** +NEIGHBOR +******************************** +index : 6 +tag : 6 +element : 1 +d : 4.93676755E+00 +dr : -4.90844817E+00 3.48075815E-01 3.97056305E-01 +-------------------------------- +cache [*] : 2 +-------------------------------- + 0 : 4.87178335E-02 + 1 : -4.33490876E-02 +-------------------------------- +-------------------------------- +dGdr [*] : 22 +-------------------------------- + 0 : -1.29490320E-01 9.18262699E-03 1.04747868E-02 + 1 : -1.22242719E-01 8.66867339E-03 9.88851070E-03 + 2 : -1.11016254E-01 7.87256412E-03 8.98037463E-03 + 3 : -9.40292188E-02 6.66795204E-03 7.60625210E-03 + 4 : -7.18665701E-02 5.09631845E-03 5.81346156E-03 + 5 : -4.37516772E-02 3.10258970E-03 3.53917953E-03 + 6 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 7 : -6.27055906E-03 4.99040825E-03 -9.76160503E-04 + 8 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9 : -6.42782429E-01 2.92308662E-02 5.72317048E-02 + 10 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 11 : -5.48971613E-03 3.66529739E-04 4.19241127E-04 + 12 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 13 : -6.47934585E-01 2.60386297E-02 5.87849307E-02 + 14 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 15 : -5.60155369E-03 3.65878743E-04 4.34092549E-04 + 16 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 17 : -6.52840815E-01 1.93329226E-02 6.14322601E-02 + 18 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 19 : -5.63656431E-03 3.76275697E-04 4.41729286E-04 + 20 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 21 : -6.61878069E-01 5.62373477E-03 6.67416898E-02 +-------------------------------- +******************************** +-------------------------------- +******************************** + 5 : +******************************** +ATOM +******************************** +hasNeighborList : 1 +hasSymmetryFunctions : 1 +hasSymmetryFunctionDerivatives : 1 +useChargeNeuron : 1 +index : 5 +indexStructure : 0 +tag : 5 +element : 1 +numNeighbors : 6 +numNeighborsUnique : 7 +numSymmetryFunctions : 36 +energy : -2.72523946E-01 +chi : -1.50034638E-01 +charge : -5.48894165E-04 +chargeRef : 0.00000000E+00 +r : 1.17290733E+00 -1.72505960E-01 -6.67418102E-01 +f : 0.00000000E+00 0.00000000E+00 0.00000000E+00 +fRef : 0.00000000E+00 0.00000000E+00 0.00000000E+00 +-------------------------------- +neighborsUnique [*] : 7 +-------------------------------- + 0 : 5 + 1 : 3 + 2 : 4 + 3 : 6 + 4 : 7 + 5 : 8 + 6 : 9 +-------------------------------- +-------------------------------- +numNeighborsPerElement [*] : 2 +-------------------------------- + 0 : 0 + 1 : 6 +-------------------------------- +-------------------------------- +numSymmetryFunctionDeriv. [*] : 2 +-------------------------------- + 0 : 22 + 1 : 22 +-------------------------------- +-------------------------------- +cacheSizePerElement [*] : 2 +-------------------------------- + 0 : 2 + 1 : 2 +-------------------------------- +-------------------------------- +G [*] : 36 +-------------------------------- + 0 : -1.63799020E-01 + 1 : 1.56618918E-01 + 2 : 1.48367866E-01 + 3 : -1.55063300E-01 + 4 : 1.38647224E-01 + 5 : -1.46390185E-01 + 6 : 1.26740576E-01 + 7 : -1.36103652E-01 + 8 : 1.12883329E-01 + 9 : -1.25139988E-01 + 10 : 9.51501221E-02 + 11 : -1.13813086E-01 + 12 : -3.98169770E-02 + 13 : -1.14060192E-01 + 14 : 9.08077293E-02 + 15 : -3.49080250E-02 + 16 : -1.12184341E-01 + 17 : 1.49196681E-01 + 18 : -3.60654596E-02 + 19 : -1.30086055E-01 + 20 : 8.73533577E-02 + 21 : -3.82258330E-02 + 22 : -1.06790992E-01 + 23 : 1.46603923E-01 + 24 : -2.63986903E-02 + 25 : -1.58271251E-01 + 26 : 7.58982880E-02 + 27 : -3.41458088E-02 + 28 : -1.09931206E-01 + 29 : 1.49812069E-01 + 30 : -1.47219650E-02 + 31 : -1.26845196E-01 + 32 : 5.10146109E-02 + 33 : -2.44142034E-02 + 34 : -1.23217933E-01 + 35 : 1.56258295E-01 +-------------------------------- +-------------------------------- +dEdG [*] : 37 +-------------------------------- + 0 : 0.00000000E+00 + 1 : 0.00000000E+00 + 2 : 0.00000000E+00 + 3 : 0.00000000E+00 + 4 : 0.00000000E+00 + 5 : 0.00000000E+00 + 6 : 0.00000000E+00 + 7 : 0.00000000E+00 + 8 : 0.00000000E+00 + 9 : 0.00000000E+00 + 10 : 0.00000000E+00 + 11 : 0.00000000E+00 + 12 : 0.00000000E+00 + 13 : 0.00000000E+00 + 14 : 0.00000000E+00 + 15 : 0.00000000E+00 + 16 : 0.00000000E+00 + 17 : 0.00000000E+00 + 18 : 0.00000000E+00 + 19 : 0.00000000E+00 + 20 : 0.00000000E+00 + 21 : 0.00000000E+00 + 22 : 0.00000000E+00 + 23 : 0.00000000E+00 + 24 : 0.00000000E+00 + 25 : 0.00000000E+00 + 26 : 0.00000000E+00 + 27 : 0.00000000E+00 + 28 : 0.00000000E+00 + 29 : 0.00000000E+00 + 30 : 0.00000000E+00 + 31 : 0.00000000E+00 + 32 : 0.00000000E+00 + 33 : 0.00000000E+00 + 34 : 0.00000000E+00 + 35 : 0.00000000E+00 + 36 : 0.00000000E+00 +-------------------------------- +-------------------------------- +dQdG [*] : 36 +-------------------------------- + 0 : 0.00000000E+00 + 1 : 0.00000000E+00 + 2 : 0.00000000E+00 + 3 : 0.00000000E+00 + 4 : 0.00000000E+00 + 5 : 0.00000000E+00 + 6 : 0.00000000E+00 + 7 : 0.00000000E+00 + 8 : 0.00000000E+00 + 9 : 0.00000000E+00 + 10 : 0.00000000E+00 + 11 : 0.00000000E+00 + 12 : 0.00000000E+00 + 13 : 0.00000000E+00 + 14 : 0.00000000E+00 + 15 : 0.00000000E+00 + 16 : 0.00000000E+00 + 17 : 0.00000000E+00 + 18 : 0.00000000E+00 + 19 : 0.00000000E+00 + 20 : 0.00000000E+00 + 21 : 0.00000000E+00 + 22 : 0.00000000E+00 + 23 : 0.00000000E+00 + 24 : 0.00000000E+00 + 25 : 0.00000000E+00 + 26 : 0.00000000E+00 + 27 : 0.00000000E+00 + 28 : 0.00000000E+00 + 29 : 0.00000000E+00 + 30 : 0.00000000E+00 + 31 : 0.00000000E+00 + 32 : 0.00000000E+00 + 33 : 0.00000000E+00 + 34 : 0.00000000E+00 + 35 : 0.00000000E+00 +-------------------------------- +-------------------------------- +dGdr [*] : 36 +-------------------------------- + 0 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1 : -1.74026877E-02 -1.51826914E-02 9.31336615E-02 + 2 : -2.03300345E-02 -1.68317091E-02 1.00645214E-01 + 3 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 4 : -2.58834320E-02 -1.89273887E-02 1.10159973E-01 + 5 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 6 : -3.63372584E-02 -2.17784253E-02 1.22734758E-01 + 7 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 8 : -5.42753779E-02 -2.54880881E-02 1.38050990E-01 + 9 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 10 : -9.03088840E-02 -3.13824236E-02 1.60010132E-01 + 11 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 12 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 13 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 14 : 1.68469842E-02 -2.07487816E-02 1.39189635E-01 + 15 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 16 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 17 : -2.97328821E-02 -1.55175366E-02 9.58351430E-02 + 18 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 19 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 20 : 1.36416155E-02 -3.39062207E-02 2.13974180E-01 + 21 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 22 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 23 : -3.26078298E-02 -2.49485921E-02 1.49176439E-01 + 24 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 25 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 26 : 9.74287850E-03 -5.65315619E-02 3.51929335E-01 + 27 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 28 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 29 : -3.50578739E-02 -2.75710513E-02 1.56785687E-01 + 30 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 31 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 32 : 2.16382626E-03 -9.66987888E-02 5.96524535E-01 + 33 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 34 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 35 : -3.99018292E-02 -3.23489995E-02 1.68523312E-01 +-------------------------------- +-------------------------------- +neighbors [*] : 6 +-------------------------------- + 0 : +******************************** +NEIGHBOR +******************************** +index : 3 +tag : 3 +element : 1 +d : 4.88848810E+00 +dr : 4.86443885E+00 1.61643973E-01 -4.56532377E-01 +-------------------------------- +cache [*] : 2 +-------------------------------- + 0 : 5.08360544E-02 + 1 : -4.43991218E-02 +-------------------------------- +-------------------------------- +dGdr [*] : 22 +-------------------------------- + 0 : 1.32735894E-01 4.41077746E-03 -1.24573944E-02 + 1 : 1.26013588E-01 4.18739708E-03 -1.18264994E-02 + 2 : 1.15253891E-01 3.82985528E-03 -1.08166912E-02 + 3 : 9.85505090E-02 3.27480647E-03 -9.24906233E-03 + 4 : 7.62560077E-02 2.53396629E-03 -7.15670142E-03 + 5 : 4.73159107E-02 1.57229477E-03 -4.44064482E-03 + 6 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 7 : 7.33955687E-03 3.36746727E-03 4.20966053E-04 + 8 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9 : 6.77691763E-01 1.17396934E-02 -6.56708979E-02 + 10 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 11 : 6.97393669E-03 2.37519599E-04 -1.71341146E-04 + 12 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 13 : 6.83446760E-01 9.50613333E-03 -6.67050005E-02 + 14 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 15 : 6.87148254E-03 2.30697746E-04 -2.31012873E-04 + 16 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 17 : 6.89454166E-01 4.88608668E-03 -6.81931699E-02 + 18 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 19 : 6.44559489E-03 2.15738369E-04 -3.32597197E-04 + 20 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 21 : 7.00692730E-01 -4.59191041E-03 -7.11353548E-02 +-------------------------------- +******************************** + 1 : +******************************** +NEIGHBOR +******************************** +index : 4 +tag : 4 +element : 1 +d : 7.26748325E+00 +dr : 7.24093724E+00 -1.69943934E-01 -5.96874895E-01 +-------------------------------- +cache [*] : 2 +-------------------------------- + 0 : 7.61287457E-04 + 1 : -3.10047074E-03 +-------------------------------- +-------------------------------- +dGdr [*] : 22 +-------------------------------- + 0 : 9.28098761E-03 -2.17823673E-04 -7.65037497E-04 + 1 : 6.14576482E-03 -1.44240368E-04 -5.06599160E-04 + 2 : 3.56581765E-03 -8.36893152E-05 -2.93932534E-04 + 3 : 1.65421462E-03 -3.88242199E-05 -1.36357925E-04 + 4 : 5.80325886E-04 -1.36201794E-05 -4.78366184E-05 + 5 : 1.06882781E-04 -2.50852612E-06 -8.81041313E-06 + 6 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 7 : 4.04756819E-05 2.57706529E-05 -5.86761312E-06 + 8 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9 : 1.75773871E-02 -5.95989293E-04 -1.42724338E-03 + 10 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 11 : 8.70257977E-08 1.00392620E-07 -1.33269742E-08 + 12 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 13 : 1.77064140E-02 -6.20547895E-04 -1.43579815E-03 + 14 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 15 : 5.07308121E-13 1.08068515E-12 -8.12229264E-14 + 16 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 17 : 1.78165962E-02 -6.65007855E-04 -1.44085904E-03 + 18 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 19 : 1.95469413E-23 7.95072049E-23 -4.20764600E-24 + 20 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 21 : 1.80150427E-02 -7.54434401E-04 -1.44905002E-03 +-------------------------------- +******************************** + 2 : +******************************** +NEIGHBOR +******************************** +index : 6 +tag : 6 +element : 1 +d : 2.34779976E+00 +dr : 2.33248908E+00 1.78131881E-01 -1.99818590E-01 +-------------------------------- +cache [*] : 2 +-------------------------------- + 0 : 2.25303049E-01 + 1 : -8.74382048E-02 +-------------------------------- +-------------------------------- +dGdr [*] : 22 +-------------------------------- + 0 : 2.60985037E-01 1.99313926E-02 -2.23579448E-02 + 1 : 3.00199395E-01 2.29261879E-02 -2.57173422E-02 + 2 : 3.51605966E-01 2.68521010E-02 -3.01212165E-02 + 3 : 4.22238471E-01 3.22462960E-02 -3.61721291E-02 + 4 : 5.12195889E-01 3.91163320E-02 -4.38785593E-02 + 5 : 6.44833757E-01 4.92458684E-02 -5.52413185E-02 + 6 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 7 : 8.71680241E-01 5.25286968E-02 -3.17217649E-02 + 8 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9 : 3.02715228E-04 1.83756241E-02 3.31704678E-02 + 10 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 11 : 8.71595147E-01 6.52249254E-02 -6.81210215E-02 + 12 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 13 : -1.33829674E-02 2.69987402E-02 7.36773620E-03 + 14 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 15 : 8.53562094E-01 7.60211740E-02 -1.41393574E-01 + 16 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 17 : -1.43600430E-02 3.72594757E-02 8.41713146E-03 + 18 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 19 : 7.90742782E-01 9.34939062E-02 -2.72882774E-01 + 20 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 21 : -1.57848999E-02 5.79592404E-02 1.24495915E-02 +-------------------------------- +******************************** + 3 : +******************************** +NEIGHBOR +******************************** +index : 7 +tag : 7 +element : 1 +d : 2.59175413E+00 +dr : -2.55300209E+00 -8.86975138E-02 -4.37610016E-01 +-------------------------------- +cache [*] : 2 +-------------------------------- + 0 : 2.04266639E-01 + 1 : -8.49534803E-02 +-------------------------------- +-------------------------------- +dGdr [*] : 22 +-------------------------------- + 0 : -2.51416838E-01 -8.73483358E-03 -4.30953530E-02 + 1 : -2.86658130E-01 -9.95920197E-03 -4.91360620E-02 + 2 : -3.31616131E-01 -1.15211525E-02 -5.68423116E-02 + 3 : -3.91015597E-01 -1.35848346E-02 -6.70239723E-02 + 4 : -4.62292345E-01 -1.60611626E-02 -7.92415177E-02 + 5 : -5.57850375E-01 -1.93810814E-02 -9.56211169E-02 + 6 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 7 : -8.82160367E-01 -3.26686731E-02 -1.02681208E-01 + 8 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9 : -2.43626165E-02 -2.18800694E-02 -1.02280309E-02 + 10 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 11 : -8.78971981E-01 -3.13143183E-02 -1.44823894E-01 + 12 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 13 : -8.46323350E-03 -2.05778215E-02 -3.95115606E-02 + 14 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 15 : -8.56953771E-01 -1.95262313E-02 -2.09352678E-01 + 16 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 17 : -5.88140820E-03 -2.70145461E-02 -5.28188778E-02 + 18 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 19 : -7.86607687E-01 3.09556422E-03 -3.22185426E-01 + 20 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 21 : -1.26189400E-03 -4.04128684E-02 -7.82326780E-02 +-------------------------------- +******************************** + 4 : +******************************** +NEIGHBOR +******************************** +index : 8 +tag : 8 +element : 1 +d : 4.93243163E+00 +dr : -4.90468409E+00 -5.75923776E-03 -5.22419896E-01 +-------------------------------- +cache [*] : 2 +-------------------------------- + 0 : 4.89059964E-02 + 1 : -4.34434203E-02 +-------------------------------- +-------------------------------- +dGdr [*] : 22 +-------------------------------- + 0 : -1.29786580E-01 -1.52399575E-04 -1.38241506E-02 + 1 : -1.22584666E-01 -1.43942857E-04 -1.30570425E-02 + 2 : -1.11397995E-01 -1.30807107E-04 -1.18654999E-02 + 3 : -9.44335406E-02 -1.10886900E-04 -1.00585398E-02 + 4 : -7.22559225E-02 -8.48452274E-05 -7.69630231E-03 + 5 : -4.40643414E-02 -5.17417665E-05 -4.69349059E-03 + 6 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 7 : -1.37435234E-02 -2.50387435E-03 -5.20178157E-03 + 8 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9 : -6.34166860E-01 7.96748751E-03 -5.06157056E-02 + 10 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 11 : -1.32388038E-02 -2.42006076E-04 -8.57910091E-04 + 12 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 13 : -6.39325957E-01 9.73165362E-03 -4.78184345E-02 + 14 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 15 : -1.32226841E-02 -1.94078578E-04 -9.52071149E-04 + 16 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 17 : -6.44532171E-01 1.31945609E-02 -4.16661417E-02 + 18 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 19 : -1.27445161E-02 -1.06420003E-04 -1.12373855E-03 + 20 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 21 : -6.54196070E-01 2.02382502E-02 -2.90524524E-02 +-------------------------------- +******************************** + 5 : +******************************** +NEIGHBOR +******************************** +index : 9 +tag : 9 +element : 1 +d : 7.49603389E+00 +dr : -7.41875943E+00 -9.18471759E-02 -1.06962461E+00 +-------------------------------- +cache [*] : 2 +-------------------------------- + 0 : 2.49007333E-04 + 1 : -1.47837184E-03 +-------------------------------- +-------------------------------- +dGdr [*] : 22 +-------------------------------- + 0 : -4.39581332E-03 -5.44219075E-05 -6.33781180E-04 + 1 : -2.78591631E-03 -3.44907458E-05 -4.01668860E-04 + 2 : -1.52811719E-03 -1.89186952E-05 -2.20321438E-04 + 3 : -6.56799012E-04 -8.13143154E-06 -9.46962080E-05 + 4 : -2.08576939E-04 -2.58226500E-06 -3.00722822E-05 + 5 : -3.29503869E-05 -4.07938822E-07 -4.75073292E-06 + 6 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 7 : -3.36739292E-06 -6.05666446E-07 2.13239482E-08 + 8 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9 : -7.30950709E-03 -8.92096684E-05 -1.06373314E-03 + 10 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 11 : -1.22425973E-09 -2.69285815E-10 4.28804763E-10 + 12 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 13 : -7.37318662E-03 -8.95656503E-05 -1.07338149E-03 + 14 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 15 : -1.75658816E-16 -2.69428928E-18 2.36093339E-16 + 16 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 17 : -7.43926673E-03 -8.95180976E-05 -1.08377012E-03 + 18 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 19 : -4.24477708E-30 2.85916734E-30 1.33046960E-29 + 20 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 21 : -7.56307976E-03 -8.92778967E-05 -1.10336834E-03 +-------------------------------- +******************************** +-------------------------------- +******************************** + 6 : +******************************** +ATOM +******************************** +hasNeighborList : 1 +hasSymmetryFunctions : 1 +hasSymmetryFunctionDerivatives : 1 +useChargeNeuron : 1 +index : 6 +indexStructure : 0 +tag : 6 +element : 1 +numNeighbors : 6 +numNeighborsUnique : 7 +numSymmetryFunctions : 36 +energy : -2.62042224E-01 +chi : -1.49457838E-01 +charge : 1.78378050E-04 +chargeRef : 0.00000000E+00 +r : -1.15958175E+00 -3.50637841E-01 -4.67599512E-01 +f : 0.00000000E+00 0.00000000E+00 0.00000000E+00 +fRef : 0.00000000E+00 0.00000000E+00 0.00000000E+00 +-------------------------------- +neighborsUnique [*] : 7 +-------------------------------- + 0 : 6 + 1 : 0 + 2 : 3 + 3 : 4 + 4 : 5 + 5 : 7 + 6 : 8 +-------------------------------- +-------------------------------- +numNeighborsPerElement [*] : 2 +-------------------------------- + 0 : 0 + 1 : 6 +-------------------------------- +-------------------------------- +numSymmetryFunctionDeriv. [*] : 2 +-------------------------------- + 0 : 22 + 1 : 22 +-------------------------------- +-------------------------------- +cacheSizePerElement [*] : 2 +-------------------------------- + 0 : 2 + 1 : 2 +-------------------------------- +-------------------------------- +G [*] : 36 +-------------------------------- + 0 : -1.63799020E-01 + 1 : 1.66935185E-01 + 2 : 1.60390843E-01 + 3 : -1.55063300E-01 + 4 : 1.52923044E-01 + 5 : -1.46390185E-01 + 6 : 1.44079607E-01 + 7 : -1.36103652E-01 + 8 : 1.33983115E-01 + 9 : -1.25139988E-01 + 10 : 1.21349718E-01 + 11 : -1.13813086E-01 + 12 : -3.98169770E-02 + 13 : -1.14060192E-01 + 14 : 1.23526563E-01 + 15 : -3.49080250E-02 + 16 : -1.12184341E-01 + 17 : 1.23414760E-01 + 18 : -3.60654596E-02 + 19 : -1.30086055E-01 + 20 : 1.28318907E-01 + 21 : -3.82258330E-02 + 22 : -1.06790992E-01 + 23 : 1.26103405E-01 + 24 : -2.63986903E-02 + 25 : -1.58271251E-01 + 26 : 1.38247175E-01 + 27 : -3.41458088E-02 + 28 : -1.09931206E-01 + 29 : 1.25164754E-01 + 30 : -1.47219650E-02 + 31 : -1.26845196E-01 + 32 : 1.52933916E-01 + 33 : -2.44142034E-02 + 34 : -1.23217933E-01 + 35 : 1.22964433E-01 +-------------------------------- +-------------------------------- +dEdG [*] : 37 +-------------------------------- + 0 : 0.00000000E+00 + 1 : 0.00000000E+00 + 2 : 0.00000000E+00 + 3 : 0.00000000E+00 + 4 : 0.00000000E+00 + 5 : 0.00000000E+00 + 6 : 0.00000000E+00 + 7 : 0.00000000E+00 + 8 : 0.00000000E+00 + 9 : 0.00000000E+00 + 10 : 0.00000000E+00 + 11 : 0.00000000E+00 + 12 : 0.00000000E+00 + 13 : 0.00000000E+00 + 14 : 0.00000000E+00 + 15 : 0.00000000E+00 + 16 : 0.00000000E+00 + 17 : 0.00000000E+00 + 18 : 0.00000000E+00 + 19 : 0.00000000E+00 + 20 : 0.00000000E+00 + 21 : 0.00000000E+00 + 22 : 0.00000000E+00 + 23 : 0.00000000E+00 + 24 : 0.00000000E+00 + 25 : 0.00000000E+00 + 26 : 0.00000000E+00 + 27 : 0.00000000E+00 + 28 : 0.00000000E+00 + 29 : 0.00000000E+00 + 30 : 0.00000000E+00 + 31 : 0.00000000E+00 + 32 : 0.00000000E+00 + 33 : 0.00000000E+00 + 34 : 0.00000000E+00 + 35 : 0.00000000E+00 + 36 : 0.00000000E+00 +-------------------------------- +-------------------------------- +dQdG [*] : 36 +-------------------------------- + 0 : 0.00000000E+00 + 1 : 0.00000000E+00 + 2 : 0.00000000E+00 + 3 : 0.00000000E+00 + 4 : 0.00000000E+00 + 5 : 0.00000000E+00 + 6 : 0.00000000E+00 + 7 : 0.00000000E+00 + 8 : 0.00000000E+00 + 9 : 0.00000000E+00 + 10 : 0.00000000E+00 + 11 : 0.00000000E+00 + 12 : 0.00000000E+00 + 13 : 0.00000000E+00 + 14 : 0.00000000E+00 + 15 : 0.00000000E+00 + 16 : 0.00000000E+00 + 17 : 0.00000000E+00 + 18 : 0.00000000E+00 + 19 : 0.00000000E+00 + 20 : 0.00000000E+00 + 21 : 0.00000000E+00 + 22 : 0.00000000E+00 + 23 : 0.00000000E+00 + 24 : 0.00000000E+00 + 25 : 0.00000000E+00 + 26 : 0.00000000E+00 + 27 : 0.00000000E+00 + 28 : 0.00000000E+00 + 29 : 0.00000000E+00 + 30 : 0.00000000E+00 + 31 : 0.00000000E+00 + 32 : 0.00000000E+00 + 33 : 0.00000000E+00 + 34 : 0.00000000E+00 + 35 : 0.00000000E+00 +-------------------------------- +-------------------------------- +dGdr [*] : 36 +-------------------------------- + 0 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1 : 1.36536901E-02 3.85467335E-02 2.12480370E-02 + 2 : 1.53002436E-02 4.07008259E-02 2.03798443E-02 + 3 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 4 : 1.90023879E-02 4.33878227E-02 1.90449017E-02 + 5 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 6 : 2.65724597E-02 4.69549201E-02 1.69406372E-02 + 7 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 8 : 4.01874355E-02 5.14667213E-02 1.39226904E-02 + 9 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 10 : 6.84230522E-02 5.86756017E-02 9.32345793E-03 + 11 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 12 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 13 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 14 : -1.24018580E-02 5.03757019E-02 1.99887501E-02 + 15 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 16 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 17 : 1.45534014E-02 5.32885046E-02 5.21723705E-02 + 18 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 19 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 20 : -1.81602293E-02 7.31518332E-02 1.59115390E-02 + 21 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 22 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 23 : 1.06710923E-02 6.96273873E-02 4.93529076E-02 + 24 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 25 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 26 : -1.94509688E-02 1.24735273E-01 2.57752114E-02 + 27 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 28 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 29 : 3.38402266E-03 6.60189289E-02 3.64067816E-02 + 30 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 31 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 32 : -2.13234776E-02 2.25360553E-01 4.51385812E-02 + 33 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 34 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 35 : -1.12583397E-02 5.83313420E-02 1.05317400E-02 +-------------------------------- +-------------------------------- +neighbors [*] : 6 +-------------------------------- + 0 : +******************************** +NEIGHBOR +******************************** +index : 0 +tag : 0 +element : 1 +d : 7.48550242E+00 +dr : 7.44940232E+00 -4.67848857E-01 -5.65923103E-01 +-------------------------------- +cache [*] : 2 +-------------------------------- + 0 : 2.64902175E-04 + 1 : -1.54037544E-03 +-------------------------------- +-------------------------------- +dGdr [*] : 22 +-------------------------------- + 0 : 4.60556455E-03 -2.89245770E-04 -3.49879798E-04 + 1 : 2.92486800E-03 -1.83692072E-04 -2.22199084E-04 + 2 : 1.60858025E-03 -1.01024539E-04 -1.22202116E-04 + 3 : 6.93876923E-04 -4.35779290E-05 -5.27130855E-05 + 4 : 2.21391497E-04 -1.39041703E-05 -1.68188745E-05 + 5 : 3.52300504E-05 -2.21257198E-06 -2.67638914E-06 + 6 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 7 : 5.18638342E-06 2.21137429E-06 -1.99913397E-06 + 8 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9 : 7.63685359E-03 -4.92895353E-04 -5.69780435E-04 + 10 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 11 : 5.02275291E-09 5.41460699E-09 -2.98992016E-09 + 12 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 13 : 7.70214253E-03 -4.99005406E-04 -5.73450196E-04 + 14 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 15 : 4.72036962E-15 1.01889920E-14 -5.09376608E-15 + 16 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 17 : 7.76866950E-03 -5.07133775E-04 -5.75981919E-04 + 18 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 19 : 4.01695873E-27 1.65529152E-26 -7.89425498E-27 + 20 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 21 : 7.89290215E-03 -5.22974056E-04 -5.80281077E-04 +-------------------------------- +******************************** + 1 : +******************************** +NEIGHBOR +******************************** +index : 3 +tag : 3 +element : 1 +d : 2.54498398E+00 +dr : 2.53194978E+00 -1.64879081E-02 -2.56713787E-01 +-------------------------------- +cache [*] : 2 +-------------------------------- + 0 : 2.08251887E-01 + 1 : -8.54624293E-02 +-------------------------------- +-------------------------------- +dGdr [*] : 22 +-------------------------------- + 0 : 2.55447160E-01 -1.66345690E-03 -2.58997270E-02 + 1 : 2.91797041E-01 -1.90016518E-03 -2.95852328E-02 + 2 : 3.38432944E-01 -2.20385544E-03 -3.43136359E-02 + 3 : 4.00558331E-01 -2.60841231E-03 -4.06125142E-02 + 4 : 4.76060019E-01 -3.10007486E-03 -4.82676123E-02 + 5 : 5.79409573E-01 -3.77308109E-03 -5.87461991E-02 + 6 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 7 : 9.20102065E-01 -1.06938808E-03 -8.75541404E-02 + 8 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9 : 1.01722753E-02 4.05904171E-02 -9.57425643E-03 + 10 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 11 : 9.37562447E-01 -4.35376915E-03 -9.42195880E-02 + 12 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 13 : 8.64049933E-03 3.85746223E-02 -1.31631157E-02 + 14 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 15 : 9.53216032E-01 -2.84843423E-02 -1.00436569E-01 + 16 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 17 : 8.37676441E-03 5.15381650E-02 -1.72794853E-02 + 18 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 19 : 9.51967645E-01 -7.66411963E-02 -1.09583811E-01 + 20 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 21 : 7.83208177E-03 7.79924658E-02 -2.56465399E-02 +-------------------------------- +******************************** + 2 : +******************************** +NEIGHBOR +******************************** +index : 4 +tag : 4 +element : 1 +d : 4.93676755E+00 +dr : 4.90844817E+00 -3.48075815E-01 -3.97056305E-01 +-------------------------------- +cache [*] : 2 +-------------------------------- + 0 : 4.87178335E-02 + 1 : -4.33490876E-02 +-------------------------------- +-------------------------------- +dGdr [*] : 22 +-------------------------------- + 0 : 1.29490320E-01 -9.18262699E-03 -1.04747868E-02 + 1 : 1.22242719E-01 -8.66867339E-03 -9.88851070E-03 + 2 : 1.11016254E-01 -7.87256412E-03 -8.98037463E-03 + 3 : 9.40292188E-02 -6.66795204E-03 -7.60625210E-03 + 4 : 7.18665701E-02 -5.09631845E-03 -5.81346156E-03 + 5 : 4.37516772E-02 -3.10258970E-03 -3.53917953E-03 + 6 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 7 : 1.34988176E-02 3.82608858E-03 -2.48699249E-03 + 8 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9 : 6.32809335E-01 -6.13521498E-02 -4.59425939E-02 + 10 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 11 : 1.25323588E-02 -4.65970333E-04 -1.03034739E-03 + 12 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 13 : 6.37622546E-01 -6.51039903E-02 -4.52553022E-02 + 14 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 15 : 1.26521094E-02 -5.56676319E-04 -1.03450029E-03 + 16 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 17 : 6.42029985E-01 -7.21128099E-02 -4.34816537E-02 + 18 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 19 : 1.24617540E-02 -6.98541289E-04 -1.01406490E-03 + 20 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 21 : 6.50065985E-01 -8.63146997E-02 -3.97949967E-02 +-------------------------------- +******************************** + 3 : +******************************** +NEIGHBOR +******************************** +index : 5 +tag : 5 +element : 1 +d : 2.34779976E+00 +dr : -2.33248908E+00 -1.78131881E-01 1.99818590E-01 +-------------------------------- +cache [*] : 2 +-------------------------------- + 0 : 2.25303049E-01 + 1 : -8.74382048E-02 +-------------------------------- +-------------------------------- +dGdr [*] : 22 +-------------------------------- + 0 : -2.60985037E-01 -1.99313926E-02 2.23579448E-02 + 1 : -3.00199395E-01 -2.29261879E-02 2.57173422E-02 + 2 : -3.51605966E-01 -2.68521010E-02 3.01212165E-02 + 3 : -4.22238471E-01 -3.22462960E-02 3.61721291E-02 + 4 : -5.12195889E-01 -3.91163320E-02 4.38785593E-02 + 5 : -6.44833757E-01 -4.92458684E-02 5.52413185E-02 + 6 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 7 : -9.09551224E-01 -5.11024192E-02 6.09743456E-02 + 8 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9 : 1.30322771E-02 -8.85008602E-04 6.97752957E-02 + 10 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 11 : -9.24699816E-01 -6.80364323E-02 7.93227657E-02 + 12 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 13 : 1.62986076E-02 -1.24688204E-02 8.28622183E-02 + 14 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 15 : -9.39152092E-01 -9.53971257E-02 7.58047993E-02 + 16 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 17 : 1.91810941E-02 -1.71167662E-02 1.12304854E-01 + 18 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 19 : -9.35982460E-01 -1.47700036E-01 6.56383970E-02 + 20 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 21 : 2.49111769E-02 -2.63219509E-02 1.71047200E-01 +-------------------------------- +******************************** + 4 : +******************************** +NEIGHBOR +******************************** +index : 7 +tag : 7 +element : 1 +d : 4.89854740E+00 +dr : -4.88549117E+00 -2.66829395E-01 -2.37791426E-01 +-------------------------------- +cache [*] : 2 +-------------------------------- + 0 : 5.03905304E-02 + 1 : -4.41804133E-02 +-------------------------------- +-------------------------------- +dGdr [*] : 22 +-------------------------------- + 0 : -1.32381258E-01 -7.23022717E-03 -6.44339066E-03 + 1 : -1.25530401E-01 -6.85605599E-03 -6.10993902E-03 + 2 : -1.14643541E-01 -6.26145162E-03 -5.58004305E-03 + 3 : -9.78356213E-02 -5.34345856E-03 -4.76195148E-03 + 4 : -7.55096280E-02 -4.12408653E-03 -3.67527880E-03 + 5 : -4.66681822E-02 -2.54886200E-03 -2.27147961E-03 + 6 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 7 : -1.15854850E-02 -2.01555213E-03 9.06010849E-03 + 8 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9 : -6.59412893E-01 -3.07748725E-02 -6.49024694E-02 + 10 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 11 : -7.23443864E-03 -2.95562756E-04 1.54100995E-05 + 12 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 13 : -6.62023615E-01 -2.97651569E-02 -7.22413008E-02 + 14 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 15 : -7.26508029E-03 -2.97129075E-04 -1.08941870E-04 + 16 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 17 : -6.61747307E-01 -2.74765261E-02 -8.63538665E-02 + 18 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 19 : -7.12346187E-03 -3.20780060E-04 -1.79101977E-04 + 20 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 21 : -6.60309948E-01 -2.28635045E-02 -1.14460548E-01 +-------------------------------- +******************************** + 5 : +******************************** +NEIGHBOR +******************************** +index : 8 +tag : 8 +element : 1 +d : 7.24669325E+00 +dr : -7.23717317E+00 -1.83891119E-01 -3.22601306E-01 +-------------------------------- +cache [*] : 2 +-------------------------------- + 0 : 8.27566288E-04 + 1 : -3.27633296E-03 +-------------------------------- +-------------------------------- +dGdr [*] : 22 +-------------------------------- + 0 : -9.83043939E-03 -2.49784060E-04 -4.38197692E-04 + 1 : -6.53507580E-03 -1.66051354E-04 -2.91304897E-04 + 2 : -3.81065911E-03 -9.68259776E-05 -1.69862400E-04 + 3 : -1.77979411E-03 -4.52232277E-05 -7.93353827E-05 + 4 : -6.29899147E-04 -1.60052629E-05 -2.80781297E-05 + 5 : -1.17593198E-04 -2.98795459E-06 -5.24178686E-06 + 6 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 7 : -6.75013853E-05 -1.66424182E-05 1.99279280E-05 + 8 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9 : -1.87912500E-02 -3.73995479E-04 -9.58566117E-04 + 10 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 11 : -3.26533211E-07 -1.04086233E-07 2.23533138E-07 + 12 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 13 : -1.89112725E-02 -3.65036586E-04 -9.81957143E-04 + 14 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 15 : -8.01429259E-12 -4.70953048E-12 1.11580994E-11 + 16 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 17 : -1.89932283E-02 -3.43857860E-04 -1.02064830E-03 + 18 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 19 : -4.67010100E-21 -5.13838914E-21 1.26210424E-20 + 20 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 21 : -1.91338584E-02 -3.00678628E-04 -1.09657408E-03 +-------------------------------- +******************************** +-------------------------------- +******************************** + 7 : +******************************** +ATOM +******************************** +hasNeighborList : 1 +hasSymmetryFunctions : 1 +hasSymmetryFunctionDerivatives : 1 +useChargeNeuron : 1 +index : 7 +indexStructure : 0 +tag : 7 +element : 1 +numNeighbors : 6 +numNeighborsUnique : 7 +numSymmetryFunctions : 36 +energy : -2.71020173E-01 +chi : -1.49032144E-01 +charge : 4.64496010E-04 +chargeRef : 0.00000000E+00 +r : 3.72590942E+00 -8.38084461E-02 -2.29808086E-01 +f : 0.00000000E+00 0.00000000E+00 0.00000000E+00 +fRef : 0.00000000E+00 0.00000000E+00 0.00000000E+00 +-------------------------------- +neighborsUnique [*] : 7 +-------------------------------- + 0 : 7 + 1 : 3 + 2 : 5 + 3 : 6 + 4 : 8 + 5 : 9 + 6 : 10 +-------------------------------- +-------------------------------- +numNeighborsPerElement [*] : 2 +-------------------------------- + 0 : 0 + 1 : 6 +-------------------------------- +-------------------------------- +numSymmetryFunctionDeriv. [*] : 2 +-------------------------------- + 0 : 22 + 1 : 22 +-------------------------------- +-------------------------------- +cacheSizePerElement [*] : 2 +-------------------------------- + 0 : 2 + 1 : 2 +-------------------------------- +-------------------------------- +G [*] : 36 +-------------------------------- + 0 : -1.63799020E-01 + 1 : 1.57927099E-01 + 2 : 1.48925498E-01 + 3 : -1.55063300E-01 + 4 : 1.38375124E-01 + 5 : -1.46390185E-01 + 6 : 1.25494830E-01 + 7 : -1.36103652E-01 + 8 : 1.10546065E-01 + 9 : -1.25139988E-01 + 10 : 9.14017380E-02 + 11 : -1.13813086E-01 + 12 : -3.98169770E-02 + 13 : -1.14060192E-01 + 14 : 7.90814077E-02 + 15 : -3.49080250E-02 + 16 : -1.12184341E-01 + 17 : 1.43480566E-01 + 18 : -3.60654596E-02 + 19 : -1.30086055E-01 + 20 : 7.99233863E-02 + 21 : -3.82258330E-02 + 22 : -1.06790992E-01 + 23 : 1.44158938E-01 + 24 : -2.63986903E-02 + 25 : -1.58271251E-01 + 26 : 8.36294320E-02 + 27 : -3.41458088E-02 + 28 : -1.09931206E-01 + 29 : 1.42756572E-01 + 30 : -1.47219650E-02 + 31 : -1.26845196E-01 + 32 : 8.76734101E-02 + 33 : -2.44142034E-02 + 34 : -1.23217933E-01 + 35 : 1.39593015E-01 +-------------------------------- +-------------------------------- +dEdG [*] : 37 +-------------------------------- + 0 : 0.00000000E+00 + 1 : 0.00000000E+00 + 2 : 0.00000000E+00 + 3 : 0.00000000E+00 + 4 : 0.00000000E+00 + 5 : 0.00000000E+00 + 6 : 0.00000000E+00 + 7 : 0.00000000E+00 + 8 : 0.00000000E+00 + 9 : 0.00000000E+00 + 10 : 0.00000000E+00 + 11 : 0.00000000E+00 + 12 : 0.00000000E+00 + 13 : 0.00000000E+00 + 14 : 0.00000000E+00 + 15 : 0.00000000E+00 + 16 : 0.00000000E+00 + 17 : 0.00000000E+00 + 18 : 0.00000000E+00 + 19 : 0.00000000E+00 + 20 : 0.00000000E+00 + 21 : 0.00000000E+00 + 22 : 0.00000000E+00 + 23 : 0.00000000E+00 + 24 : 0.00000000E+00 + 25 : 0.00000000E+00 + 26 : 0.00000000E+00 + 27 : 0.00000000E+00 + 28 : 0.00000000E+00 + 29 : 0.00000000E+00 + 30 : 0.00000000E+00 + 31 : 0.00000000E+00 + 32 : 0.00000000E+00 + 33 : 0.00000000E+00 + 34 : 0.00000000E+00 + 35 : 0.00000000E+00 + 36 : 0.00000000E+00 +-------------------------------- +-------------------------------- +dQdG [*] : 36 +-------------------------------- + 0 : 0.00000000E+00 + 1 : 0.00000000E+00 + 2 : 0.00000000E+00 + 3 : 0.00000000E+00 + 4 : 0.00000000E+00 + 5 : 0.00000000E+00 + 6 : 0.00000000E+00 + 7 : 0.00000000E+00 + 8 : 0.00000000E+00 + 9 : 0.00000000E+00 + 10 : 0.00000000E+00 + 11 : 0.00000000E+00 + 12 : 0.00000000E+00 + 13 : 0.00000000E+00 + 14 : 0.00000000E+00 + 15 : 0.00000000E+00 + 16 : 0.00000000E+00 + 17 : 0.00000000E+00 + 18 : 0.00000000E+00 + 19 : 0.00000000E+00 + 20 : 0.00000000E+00 + 21 : 0.00000000E+00 + 22 : 0.00000000E+00 + 23 : 0.00000000E+00 + 24 : 0.00000000E+00 + 25 : 0.00000000E+00 + 26 : 0.00000000E+00 + 27 : 0.00000000E+00 + 28 : 0.00000000E+00 + 29 : 0.00000000E+00 + 30 : 0.00000000E+00 + 31 : 0.00000000E+00 + 32 : 0.00000000E+00 + 33 : 0.00000000E+00 + 34 : 0.00000000E+00 + 35 : 0.00000000E+00 +-------------------------------- +-------------------------------- +dGdr [*] : 36 +-------------------------------- + 0 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1 : 1.46260255E-02 -2.44017541E-02 -2.20167018E-02 + 2 : 1.71263212E-02 -2.68767217E-02 -2.75444849E-02 + 3 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 4 : 2.23014811E-02 -2.98658418E-02 -3.45652134E-02 + 5 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 6 : 3.25524745E-02 -3.36684517E-02 -4.37716307E-02 + 7 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 8 : 5.06580213E-02 -3.82009281E-02 -5.46645728E-02 + 9 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 10 : 8.73482433E-02 -4.46717653E-02 -6.86334651E-02 + 11 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 12 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 13 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 14 : -1.46508560E-02 -3.65967133E-02 -5.92743545E-02 + 15 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 16 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 17 : -2.85306903E-03 -2.45267951E-02 2.50415716E-02 + 18 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 19 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 20 : -8.32027328E-03 -5.77069709E-02 -1.11618826E-01 + 21 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 22 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 23 : 1.97623301E-03 -3.96032705E-02 -1.20561340E-02 + 24 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 25 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 26 : -1.05843230E-03 -9.71321966E-02 -1.86851629E-01 + 27 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 28 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 29 : 6.33203586E-03 -4.20462187E-02 -3.41307612E-02 + 30 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 31 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 32 : 1.33682696E-02 -1.72190254E-01 -3.29842939E-01 + 33 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 34 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 35 : 1.50153640E-02 -4.66418183E-02 -7.80007971E-02 +-------------------------------- +-------------------------------- +neighbors [*] : 6 +-------------------------------- + 0 : +******************************** +NEIGHBOR +******************************** +index : 3 +tag : 3 +element : 1 +d : 7.42168843E+00 +dr : 7.41744094E+00 2.50341487E-01 -1.89223608E-02 +-------------------------------- +cache [*] : 2 +-------------------------------- + 0 : 3.75793243E-04 + 1 : -1.94265821E-03 +-------------------------------- +-------------------------------- +dGdr [*] : 22 +-------------------------------- + 0 : 5.83315597E-03 1.96871259E-04 -1.48807497E-05 + 1 : 3.75070541E-03 1.26587751E-04 -9.56828665E-06 + 2 : 2.09582521E-03 7.07349075E-05 -5.34658263E-06 + 3 : 9.23836431E-04 3.11798351E-05 -2.35676515E-06 + 4 : 3.03216597E-04 1.02336769E-05 -7.73524711E-07 + 5 : 5.04027622E-05 1.70111262E-06 -1.28580633E-07 + 6 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 7 : 5.73395600E-05 3.65448653E-06 1.67390724E-05 + 8 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9 : 1.00757017E-02 3.23990989E-04 -1.42352204E-04 + 10 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 11 : 3.99599409E-07 1.71941305E-08 2.04550002E-07 + 12 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 13 : 1.01244377E-02 3.24209821E-04 -1.55985665E-04 + 14 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 15 : 2.21322547E-11 8.78601674E-13 2.24981573E-11 + 16 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 17 : 1.01371823E-02 3.21893544E-04 -1.81971723E-04 + 18 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 19 : 6.68535708E-20 3.03630592E-21 1.36600941E-19 + 20 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 21 : 1.01504820E-02 3.16762253E-04 -2.33325855E-04 +-------------------------------- +******************************** + 1 : +******************************** +NEIGHBOR +******************************** +index : 5 +tag : 5 +element : 1 +d : 2.59175413E+00 +dr : 2.55300209E+00 8.86975138E-02 4.37610016E-01 +-------------------------------- +cache [*] : 2 +-------------------------------- + 0 : 2.04266639E-01 + 1 : -8.49534803E-02 +-------------------------------- +-------------------------------- +dGdr [*] : 22 +-------------------------------- + 0 : 2.51416838E-01 8.73483358E-03 4.30953530E-02 + 1 : 2.86658130E-01 9.95920197E-03 4.91360620E-02 + 2 : 3.31616131E-01 1.15211525E-02 5.68423116E-02 + 3 : 3.91015597E-01 1.35848346E-02 6.70239723E-02 + 4 : 4.62292345E-01 1.60611626E-02 7.92415177E-02 + 5 : 5.57850375E-01 1.93810814E-02 9.56211169E-02 + 6 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 7 : 8.71199014E-01 2.20090957E-02 1.12137917E-01 + 8 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9 : 1.60679419E-02 -1.64655531E-02 5.28594851E-02 + 10 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 11 : 8.78803698E-01 2.87444583E-02 1.47081298E-01 + 12 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 13 : 8.15189948E-03 -1.20367988E-02 7.71203019E-02 + 14 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 15 : 8.80536502E-01 4.74271713E-02 1.83539125E-01 + 16 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 17 : 4.17009906E-03 -1.60926103E-02 1.01316862E-01 + 18 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 19 : 8.53992523E-01 8.29895335E-02 2.49508093E-01 + 20 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 21 : -3.74087801E-03 -2.43743155E-02 1.49523404E-01 +-------------------------------- +******************************** + 2 : +******************************** +NEIGHBOR +******************************** +index : 6 +tag : 6 +element : 1 +d : 4.89854740E+00 +dr : 4.88549117E+00 2.66829395E-01 2.37791426E-01 +-------------------------------- +cache [*] : 2 +-------------------------------- + 0 : 5.03905304E-02 + 1 : -4.41804133E-02 +-------------------------------- +-------------------------------- +dGdr [*] : 22 +-------------------------------- + 0 : 1.32381258E-01 7.23022717E-03 6.44339066E-03 + 1 : 1.25530401E-01 6.85605599E-03 6.10993902E-03 + 2 : 1.14643541E-01 6.26145162E-03 5.58004305E-03 + 3 : 9.78356213E-02 5.34345856E-03 4.76195148E-03 + 4 : 7.55096280E-02 4.12408653E-03 3.67527880E-03 + 5 : 4.66681822E-02 2.54886200E-03 2.27147961E-03 + 6 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 7 : 1.65201258E-02 -7.68887184E-04 9.21716953E-03 + 8 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9 : 6.47492009E-01 4.07032290E-02 -1.37766545E-03 + 10 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 11 : 1.38310231E-02 4.66732225E-04 6.99662118E-04 + 12 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 13 : 6.51132117E-01 4.19867775E-02 -7.75844836E-03 + 14 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 15 : 1.40503051E-02 5.38099452E-04 6.51707240E-04 + 16 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 17 : 6.52992341E-01 4.41802077E-02 -2.05513383E-02 + 18 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 19 : 1.40290323E-02 6.43993265E-04 6.65688268E-04 + 20 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 21 : 6.55849253E-01 4.85288468E-02 -4.62341784E-02 +-------------------------------- +******************************** + 3 : +******************************** +NEIGHBOR +******************************** +index : 8 +tag : 8 +element : 1 +d : 2.35467189E+00 +dr : -2.35168200E+00 8.29382760E-02 -8.48098794E-02 +-------------------------------- +cache [*] : 2 +-------------------------------- + 0 : 2.24702383E-01 + 1 : -8.73739802E-02 +-------------------------------- +-------------------------------- +dGdr [*] : 22 +-------------------------------- + 0 : -2.62171892E-01 9.24618410E-03 -9.45483553E-03 + 1 : -3.01499305E-01 1.06331692E-02 -1.08731196E-02 + 2 : -3.53018448E-01 1.24501278E-02 -1.27310801E-02 + 3 : -4.23735857E-01 1.49441640E-02 -1.52813973E-02 + 4 : -5.13668927E-01 1.81158912E-02 -1.85246984E-02 + 5 : -6.45967721E-01 2.27817575E-02 -2.32958557E-02 + 6 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 7 : -8.64811450E-01 1.28813998E-02 -6.75511261E-02 + 8 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9 : 5.68484177E-03 1.11002884E-02 3.38979258E-02 + 10 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 11 : -8.79042005E-01 2.85345735E-02 -3.54521845E-02 + 12 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 13 : 8.85611873E-03 2.24381011E-02 5.87173689E-02 + 14 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 15 : -8.88161868E-01 4.92143185E-02 3.41133589E-03 + 16 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 17 : 8.45066673E-03 3.06297819E-02 7.97342129E-02 + 18 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 19 : -8.75998016E-01 8.85933902E-02 8.04098971E-02 + 20 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 21 : 7.58183326E-03 4.70048628E-02 1.21854764E-01 +-------------------------------- +******************************** + 4 : +******************************** +NEIGHBOR +******************************** +index : 9 +tag : 9 +element : 1 +d : 4.90663294E+00 +dr : -4.86575733E+00 -3.14966220E-03 -6.32014592E-01 +-------------------------------- +cache [*] : 2 +-------------------------------- + 0 : 5.00340188E-02 + 1 : -4.40045869E-02 +-------------------------------- +-------------------------------- +dGdr [*] : 22 +-------------------------------- + 0 : -1.31105417E-01 -8.48660851E-05 -1.70293196E-02 + 1 : -1.24203808E-01 -8.03985921E-05 -1.61328677E-02 + 2 : -1.13297926E-01 -7.33390860E-05 -1.47162996E-02 + 3 : -9.65339134E-02 -6.24875424E-05 -1.25388172E-02 + 4 : -7.43517518E-02 -4.81287672E-05 -9.65757001E-03 + 5 : -4.58066698E-02 -2.96511984E-05 -5.94984126E-03 + 6 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 7 : -8.21471490E-03 2.43353074E-03 5.45793472E-03 + 8 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9 : -6.54943388E-01 -9.00277408E-03 -1.08281963E-01 + 10 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 11 : -5.27245206E-03 -3.91029639E-05 -7.10200851E-04 + 12 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 13 : -6.58595806E-01 -1.09292339E-02 -1.13855246E-01 + 14 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 15 : -5.36650679E-03 -4.73925913E-05 -7.50539409E-04 + 16 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 17 : -6.60376923E-01 -1.47361565E-02 -1.24162355E-01 + 18 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 19 : -5.39180834E-03 -3.66631567E-05 -7.40740238E-04 + 20 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 21 : -6.63058149E-01 -2.24251531E-02 -1.44862607E-01 +-------------------------------- +******************************** + 5 : +******************************** +NEIGHBOR +******************************** +index : 10 +tag : 10 +element : 1 +d : 7.20053726E+00 +dr : -7.14458517E+00 -5.99610684E-01 -6.65662527E-01 +-------------------------------- +cache [*] : 2 +-------------------------------- + 0 : 9.88092704E-04 + 1 : -3.68326655E-03 +-------------------------------- +-------------------------------- +dGdr [*] : 22 +-------------------------------- + 0 : -1.09799681E-02 -9.21495930E-04 -1.02300597E-03 + 1 : -7.36244493E-03 -6.17894606E-04 -6.85960568E-04 + 2 : -4.34060315E-03 -3.64285954E-04 -4.04414924E-04 + 3 : -2.05775840E-03 -1.72697769E-04 -1.91721790E-04 + 4 : -7.42531521E-04 -6.23171006E-05 -6.91818205E-05 + 5 : -1.42812306E-04 -1.19855502E-05 -1.33058531E-05 + 6 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 7 : -9.94591625E-05 3.79197187E-05 -4.27954285E-06 + 8 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9 : -2.15240371E-02 -2.13238605E-03 -1.99700155E-03 + 10 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 11 : -3.89680477E-07 2.92564865E-07 4.71535946E-08 + 12 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 13 : -2.16449999E-02 -2.17978515E-03 -2.01185695E-03 + 14 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 15 : -7.12858800E-12 9.51906137E-12 3.56582344E-12 + 16 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 17 : -2.17054027E-02 -2.25689765E-03 -2.02464877E-03 + 18 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 19 : -2.82431136E-21 6.41655430E-21 2.90317077E-21 + 20 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 21 : -2.17979056E-02 -2.40918495E-03 -2.04726013E-03 +-------------------------------- +******************************** +-------------------------------- +******************************** + 8 : +******************************** +ATOM +******************************** +hasNeighborList : 1 +hasSymmetryFunctions : 1 +hasSymmetryFunctionDerivatives : 1 +useChargeNeuron : 1 +index : 8 +indexStructure : 0 +tag : 8 +element : 1 +numNeighbors : 6 +numNeighborsUnique : 7 +numSymmetryFunctions : 36 +energy : -2.64793348E-01 +chi : -1.48516264E-01 +charge : -7.41970412E-04 +chargeRef : 0.00000000E+00 +r : 6.07759142E+00 -1.66746722E-01 -1.44998207E-01 +f : 0.00000000E+00 0.00000000E+00 0.00000000E+00 +fRef : 0.00000000E+00 0.00000000E+00 0.00000000E+00 +-------------------------------- +neighborsUnique [*] : 7 +-------------------------------- + 0 : 8 + 1 : 5 + 2 : 6 + 3 : 7 + 4 : 9 + 5 : 10 + 6 : 11 +-------------------------------- +-------------------------------- +numNeighborsPerElement [*] : 2 +-------------------------------- + 0 : 1 + 1 : 5 +-------------------------------- +-------------------------------- +numSymmetryFunctionDeriv. [*] : 2 +-------------------------------- + 0 : 22 + 1 : 22 +-------------------------------- +-------------------------------- +cacheSizePerElement [*] : 2 +-------------------------------- + 0 : 2 + 1 : 2 +-------------------------------- +-------------------------------- +G [*] : 36 +-------------------------------- + 0 : -1.58298379E-01 + 1 : 1.60378965E-01 + 2 : 1.52616191E-01 + 3 : -1.51929158E-01 + 4 : 1.43364568E-01 + 5 : -1.44821818E-01 + 6 : 1.31919126E-01 + 7 : -1.35571976E-01 + 8 : 1.18477377E-01 + 9 : -1.25041642E-01 + 10 : 1.01188775E-01 + 11 : -1.13807899E-01 + 12 : -3.98169770E-02 + 13 : -1.14019335E-01 + 14 : 9.79655042E-02 + 15 : -3.49080250E-02 + 16 : -1.05441932E-01 + 17 : 1.39723530E-01 + 18 : -3.60654596E-02 + 19 : -1.30085733E-01 + 20 : 9.63990481E-02 + 21 : -3.82258330E-02 + 22 : -9.96411373E-02 + 23 : 1.38312701E-01 + 24 : -2.63986903E-02 + 25 : -1.58271251E-01 + 26 : 9.53598901E-02 + 27 : -3.41458088E-02 + 28 : -1.02062409E-01 + 29 : 1.36444337E-01 + 30 : -1.47219650E-02 + 31 : -1.26845196E-01 + 32 : 8.96805501E-02 + 33 : -2.44142034E-02 + 34 : -1.13719716E-01 + 35 : 1.32436800E-01 +-------------------------------- +-------------------------------- +dEdG [*] : 37 +-------------------------------- + 0 : 0.00000000E+00 + 1 : 0.00000000E+00 + 2 : 0.00000000E+00 + 3 : 0.00000000E+00 + 4 : 0.00000000E+00 + 5 : 0.00000000E+00 + 6 : 0.00000000E+00 + 7 : 0.00000000E+00 + 8 : 0.00000000E+00 + 9 : 0.00000000E+00 + 10 : 0.00000000E+00 + 11 : 0.00000000E+00 + 12 : 0.00000000E+00 + 13 : 0.00000000E+00 + 14 : 0.00000000E+00 + 15 : 0.00000000E+00 + 16 : 0.00000000E+00 + 17 : 0.00000000E+00 + 18 : 0.00000000E+00 + 19 : 0.00000000E+00 + 20 : 0.00000000E+00 + 21 : 0.00000000E+00 + 22 : 0.00000000E+00 + 23 : 0.00000000E+00 + 24 : 0.00000000E+00 + 25 : 0.00000000E+00 + 26 : 0.00000000E+00 + 27 : 0.00000000E+00 + 28 : 0.00000000E+00 + 29 : 0.00000000E+00 + 30 : 0.00000000E+00 + 31 : 0.00000000E+00 + 32 : 0.00000000E+00 + 33 : 0.00000000E+00 + 34 : 0.00000000E+00 + 35 : 0.00000000E+00 + 36 : 0.00000000E+00 +-------------------------------- +-------------------------------- +dQdG [*] : 36 +-------------------------------- + 0 : 0.00000000E+00 + 1 : 0.00000000E+00 + 2 : 0.00000000E+00 + 3 : 0.00000000E+00 + 4 : 0.00000000E+00 + 5 : 0.00000000E+00 + 6 : 0.00000000E+00 + 7 : 0.00000000E+00 + 8 : 0.00000000E+00 + 9 : 0.00000000E+00 + 10 : 0.00000000E+00 + 11 : 0.00000000E+00 + 12 : 0.00000000E+00 + 13 : 0.00000000E+00 + 14 : 0.00000000E+00 + 15 : 0.00000000E+00 + 16 : 0.00000000E+00 + 17 : 0.00000000E+00 + 18 : 0.00000000E+00 + 19 : 0.00000000E+00 + 20 : 0.00000000E+00 + 21 : 0.00000000E+00 + 22 : 0.00000000E+00 + 23 : 0.00000000E+00 + 24 : 0.00000000E+00 + 25 : 0.00000000E+00 + 26 : 0.00000000E+00 + 27 : 0.00000000E+00 + 28 : 0.00000000E+00 + 29 : 0.00000000E+00 + 30 : 0.00000000E+00 + 31 : 0.00000000E+00 + 32 : 0.00000000E+00 + 33 : 0.00000000E+00 + 34 : 0.00000000E+00 + 35 : 0.00000000E+00 +-------------------------------- +-------------------------------- +dGdr [*] : 36 +-------------------------------- + 0 : 1.36115628E-02 2.81479102E-03 2.71623990E-03 + 1 : -2.00520119E-02 3.61850717E-02 4.66442590E-02 + 2 : -2.01651232E-02 3.79445238E-02 5.30174380E-02 + 3 : 8.29209481E-03 1.71475637E-03 1.65471953E-03 + 4 : -2.32506141E-02 3.98902109E-02 6.09994405E-02 + 5 : 4.47992155E-03 9.26421391E-04 8.93985637E-04 + 6 : -3.17177793E-02 4.21613905E-02 7.13448080E-02 + 7 : 1.69372709E-03 3.50252787E-04 3.37989779E-04 + 8 : -4.84200046E-02 4.47129090E-02 8.35031703E-02 + 9 : 3.63800505E-04 7.52318018E-05 7.25977950E-05 + 10 : -8.35810451E-02 4.86545337E-02 9.94296468E-02 + 11 : 2.38304902E-05 4.92800501E-06 4.75546630E-06 + 12 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 13 : 1.30103370E-04 1.23309108E-04 2.42074640E-05 + 14 : 1.14302797E-02 4.37257205E-02 9.03606189E-02 + 15 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 16 : 2.07528979E-02 3.78475949E-03 3.96900893E-03 + 17 : 1.15854155E-02 5.95944313E-02 1.75977940E-02 + 18 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 19 : 1.09124396E-06 1.93670561E-06 9.05171159E-08 + 20 : 1.61297462E-04 5.90306064E-02 1.52089989E-01 + 21 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 22 : 2.20032943E-02 3.92744587E-03 4.20865614E-03 + 23 : 3.27676763E-03 7.06347111E-02 6.14537536E-02 + 24 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 25 : 8.26677075E-11 2.57023384E-10 -7.85509822E-12 + 26 : -1.20448532E-02 9.85126589E-02 2.53122160E-01 + 27 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 28 : 2.42077305E-02 4.13403299E-03 4.63118514E-03 + 29 : -4.63045506E-03 6.44677773E-02 7.81643396E-02 + 30 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 31 : 2.48020598E-19 1.20508782E-18 -7.15062528E-20 + 32 : -3.53142702E-02 1.72178862E-01 4.41124233E-01 + 33 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 34 : 2.92015039E-02 4.54038869E-03 5.58750347E-03 + 35 : -2.03072478E-02 5.17328726E-02 1.10378206E-01 +-------------------------------- +-------------------------------- +neighbors [*] : 6 +-------------------------------- + 0 : +******************************** +NEIGHBOR +******************************** +index : 5 +tag : 5 +element : 1 +d : 4.93243163E+00 +dr : 4.90468409E+00 5.75923776E-03 5.22419896E-01 +-------------------------------- +cache [*] : 2 +-------------------------------- + 0 : 4.89059964E-02 + 1 : -4.34434203E-02 +-------------------------------- +-------------------------------- +dGdr [*] : 22 +-------------------------------- + 0 : 1.29786580E-01 1.52399575E-04 1.38241506E-02 + 1 : 1.22584666E-01 1.43942857E-04 1.30570425E-02 + 2 : 1.11397995E-01 1.30807107E-04 1.18654999E-02 + 3 : 9.44335406E-02 1.10886900E-04 1.00585398E-02 + 4 : 7.22559225E-02 8.48452274E-05 7.69630231E-03 + 5 : 4.40643414E-02 5.17417665E-05 4.69349059E-03 + 6 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 7 : 6.94228012E-03 -2.41160139E-03 -3.90128129E-03 + 8 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9 : 6.44539161E-01 9.38377293E-03 8.56192040E-02 + 10 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 11 : 5.16857868E-03 4.34727160E-05 6.87419770E-04 + 12 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 13 : 6.48971187E-01 1.13005083E-02 8.98087459E-02 + 14 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 15 : 5.24161618E-03 4.70020552E-05 6.95595351E-04 + 16 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 17 : 6.52428621E-01 1.50950028E-02 9.75524563E-02 + 18 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 19 : 5.21599775E-03 3.66212292E-05 6.58077743E-04 + 20 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 21 : 6.58514192E-01 2.28006259E-02 1.13180418E-01 +-------------------------------- +******************************** + 1 : +******************************** +NEIGHBOR +******************************** +index : 6 +tag : 6 +element : 1 +d : 7.24669325E+00 +dr : 7.23717317E+00 1.83891119E-01 3.22601306E-01 +-------------------------------- +cache [*] : 2 +-------------------------------- + 0 : 8.27566288E-04 + 1 : -3.27633296E-03 +-------------------------------- +-------------------------------- +dGdr [*] : 22 +-------------------------------- + 0 : 9.83043939E-03 2.49784060E-04 4.38197692E-04 + 1 : 6.53507580E-03 1.66051354E-04 2.91304897E-04 + 2 : 3.81065911E-03 9.68259776E-05 1.69862400E-04 + 3 : 1.77979411E-03 4.52232277E-05 7.93353827E-05 + 4 : 6.29899147E-04 1.60052629E-05 2.80781297E-05 + 5 : 1.17593198E-04 2.98795459E-06 5.24178686E-06 + 6 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 7 : 2.56902864E-05 -1.55447119E-05 1.09933080E-05 + 8 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9 : 1.88257164E-02 5.83313650E-04 7.37597566E-04 + 10 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 11 : 2.64958299E-08 -3.18771132E-08 2.38686924E-08 + 12 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 13 : 1.89770390E-02 6.00175010E-04 7.36089122E-04 + 14 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 15 : 2.76907509E-14 -6.42793219E-14 5.88930613E-14 + 16 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 17 : 1.91215442E-02 6.29277927E-04 7.26711361E-04 + 18 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 19 : 2.96047993E-26 -1.32974545E-25 1.75259522E-25 + 20 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 21 : 1.93878971E-02 6.87800851E-04 7.06471204E-04 +-------------------------------- +******************************** + 2 : +******************************** +NEIGHBOR +******************************** +index : 7 +tag : 7 +element : 1 +d : 2.35467189E+00 +dr : 2.35168200E+00 -8.29382760E-02 8.48098794E-02 +-------------------------------- +cache [*] : 2 +-------------------------------- + 0 : 2.24702383E-01 + 1 : -8.73739802E-02 +-------------------------------- +-------------------------------- +dGdr [*] : 22 +-------------------------------- + 0 : 2.62171892E-01 -9.24618410E-03 9.45483553E-03 + 1 : 3.01499305E-01 -1.06331692E-02 1.08731196E-02 + 2 : 3.53018448E-01 -1.24501278E-02 1.27310801E-02 + 3 : 4.23735857E-01 -1.49441640E-02 1.52813973E-02 + 4 : 5.13668927E-01 -1.81158912E-02 1.85246984E-02 + 5 : 6.45967721E-01 -2.27817575E-02 2.32958557E-02 + 6 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 7 : 8.82155930E-01 -1.29959589E-02 7.26253458E-02 + 8 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9 : -5.94564758E-03 -1.04422254E-02 -1.54866214E-02 + 10 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 11 : 8.93624947E-01 -2.86878999E-02 3.69224161E-02 + 12 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 13 : -1.14084297E-02 -2.18006176E-02 -4.28522973E-02 + 14 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 15 : 8.97066004E-01 -4.94023030E-02 -1.61959510E-02 + 16 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 17 : -1.12654467E-02 -2.99284718E-02 -5.85403426E-02 + 18 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 19 : 8.73388693E-01 -8.80273900E-02 -1.19007347E-01 + 20 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 21 : -1.08620004E-02 -4.61579940E-02 -8.96689178E-02 +-------------------------------- +******************************** + 3 : +******************************** +NEIGHBOR +******************************** +index : 9 +tag : 9 +element : 1 +d : 2.57437738E+00 +dr : -2.51407533E+00 -8.60879382E-02 -5.47204713E-01 +-------------------------------- +cache [*] : 2 +-------------------------------- + 0 : 2.05744515E-01 + 1 : -8.51443707E-02 +-------------------------------- +-------------------------------- +dGdr [*] : 22 +-------------------------------- + 0 : -2.49814607E-01 -8.55424821E-03 -5.43737605E-02 + 1 : -2.85031481E-01 -9.76015803E-03 -6.20389405E-02 + 2 : -3.30054285E-01 -1.13018463E-02 -7.18384441E-02 + 3 : -3.89724105E-01 -1.33450833E-02 -8.48259654E-02 + 4 : -4.61670228E-01 -1.58086902E-02 -1.00485503E-01 + 5 : -5.58890451E-01 -1.91377426E-02 -1.21646112E-01 + 6 : 1.02427772E-05 -1.42514385E-04 1.72175431E-05 + 7 : -8.80435010E-01 -3.36757876E-02 -1.50231546E-01 + 8 : 9.95823068E-04 8.56027038E-04 1.30517981E-04 + 9 : -2.29424929E-02 6.21235812E-02 -3.63177548E-02 + 10 : 1.08700246E-07 -2.66991946E-06 3.04153981E-07 + 11 : -8.83314101E-01 -2.88541793E-02 -1.88029792E-01 + 12 : 1.05238589E-03 1.03426374E-03 1.24333434E-04 + 13 : -1.14910683E-02 6.67359941E-02 -6.19195017E-02 + 14 : 9.84584463E-12 -3.84041132E-10 4.24685578E-11 + 15 : -8.74644021E-01 -4.74246188E-02 -2.35964443E-01 + 16 : 1.15026521E-03 1.41492812E-03 1.06053204E-04 + 17 : -8.02319629E-03 8.85639771E-02 -8.09758586E-02 + 18 : 3.38151833E-20 -1.85583364E-18 2.02179112E-19 + 19 : -8.28193951E-01 -8.22696156E-02 -3.21056279E-01 + 20 : 1.36935993E-03 2.36718345E-03 5.46255088E-05 + 21 : -1.35104375E-03 1.32227354E-01 -1.18260545E-01 +-------------------------------- +******************************** + 4 : +******************************** +NEIGHBOR +******************************** +index : 10 +tag : 10 +element : 1 +d : 4.87598027E+00 +dr : -4.79290317E+00 -6.82548960E-01 -5.80852648E-01 +-------------------------------- +cache [*] : 2 +-------------------------------- + 0 : 5.13930914E-02 + 1 : -4.46709989E-02 +-------------------------------- +-------------------------------- +dGdr [*] : 22 +-------------------------------- + 0 : -1.31922293E-01 -1.87868230E-02 -1.59876823E-02 + 1 : -1.25422443E-01 -1.78611908E-02 -1.51999645E-02 + 2 : -1.14922203E-01 -1.63658699E-02 -1.39274388E-02 + 3 : -9.85073071E-02 -1.40282534E-02 -1.19381152E-02 + 4 : -7.64645168E-02 -1.08891781E-02 -9.26674617E-03 + 5 : -4.76781595E-02 -6.78976333E-03 -5.77812325E-03 + 6 : 1.94879251E-06 -2.25015671E-05 -2.74881451E-05 + 7 : -2.01191702E-02 5.37317209E-03 -8.86413069E-03 + 8 : -1.63248347E-03 8.10035563E-06 9.49671739E-05 + 9 : -6.46062152E-01 -1.21242874E-01 -5.21502194E-02 + 10 : 2.56416287E-08 -1.35588749E-07 -1.66361204E-07 + 11 : -1.56407492E-02 -1.53196800E-03 -1.67005599E-03 + 12 : -1.74135254E-03 2.80889327E-05 1.24970977E-04 + 13 : -6.48325495E-01 -1.27470771E-01 -4.72267896E-02 + 14 : 5.01957000E-13 -2.08786968E-12 -2.56730503E-12 + 15 : -1.56187459E-02 -1.73273919E-03 -1.65736062E-03 + 16 : -1.93904674E-03 7.41692379E-05 1.91361725E-04 + 17 : -6.47631067E-01 -1.38827563E-01 -3.69273060E-02 + 18 : 3.12873153E-23 -1.17586316E-22 -1.44744865E-22 + 19 : -1.50964694E-02 -1.91847786E-03 -1.71868455E-03 + 20 : -2.39563048E-03 1.95580462E-04 3.62934368E-04 + 21 : -6.45381797E-01 -1.61290659E-01 -1.63356323E-02 +-------------------------------- +******************************** + 5 : +******************************** +NEIGHBOR +******************************** +index : 11 +tag : 11 +element : 0 +d : 6.85069280E+00 +dr : -6.58420556E+00 -1.36157493E+00 -1.31390363E+00 +-------------------------------- +cache [*] : 2 +-------------------------------- + 0 : 2.90481085E-03 + 1 : -7.47900274E-03 +-------------------------------- +-------------------------------- +dGdr [*] : 22 +-------------------------------- + 0 : -1.36115628E-02 -2.81479102E-03 -2.71623990E-03 + 1 : -8.29209481E-03 -1.71475637E-03 -1.65471953E-03 + 2 : -4.47992155E-03 -9.26421391E-04 -8.93985637E-04 + 3 : -1.69372709E-03 -3.50252787E-04 -3.37989779E-04 + 4 : -3.63800505E-04 -7.52318018E-05 -7.25977950E-05 + 5 : -2.38304902E-05 -4.92800501E-06 -4.75546630E-06 + 6 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 7 : -1.42294940E-04 4.17068444E-05 -1.39368619E-05 + 8 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9 : -2.01162375E-02 -4.64888689E-03 -4.19449409E-03 + 10 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 11 : -1.22558584E-06 8.68802600E-07 -2.28309893E-07 + 12 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 13 : -2.13143276E-02 -4.98979854E-03 -4.45796055E-03 + 14 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 15 : -9.30155091E-11 1.29105618E-10 -3.20461546E-11 + 16 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 17 : -2.34189490E-02 -5.62313034E-03 -4.92860007E-03 + 18 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 19 : -2.81867069E-19 6.50863408E-19 -1.30528114E-19 + 20 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 21 : -2.81752334E-02 -7.10315260E-03 -6.00506335E-03 +-------------------------------- +******************************** +-------------------------------- +******************************** + 9 : +******************************** +ATOM +******************************** +hasNeighborList : 1 +hasSymmetryFunctions : 1 +hasSymmetryFunctionDerivatives : 1 +useChargeNeuron : 1 +index : 9 +indexStructure : 0 +tag : 9 +element : 1 +numNeighbors : 5 +numNeighborsUnique : 6 +numSymmetryFunctions : 36 +energy : -2.07184350E-01 +chi : -1.46835351E-01 +charge : 1.65043470E-03 +chargeRef : 0.00000000E+00 +r : 8.59166676E+00 -8.06587839E-02 4.02206506E-01 +f : 0.00000000E+00 0.00000000E+00 0.00000000E+00 +fRef : 0.00000000E+00 0.00000000E+00 0.00000000E+00 +-------------------------------- +neighborsUnique [*] : 6 +-------------------------------- + 0 : 9 + 1 : 5 + 2 : 7 + 3 : 8 + 4 : 10 + 5 : 11 +-------------------------------- +-------------------------------- +numNeighborsPerElement [*] : 2 +-------------------------------- + 0 : 1 + 1 : 4 +-------------------------------- +-------------------------------- +numSymmetryFunctionDeriv. [*] : 2 +-------------------------------- + 0 : 22 + 1 : 22 +-------------------------------- +-------------------------------- +cacheSizePerElement [*] : 2 +-------------------------------- + 0 : 2 + 1 : 2 +-------------------------------- +-------------------------------- +G [*] : 36 +-------------------------------- + 0 : -1.46128719E-02 + 1 : 7.31998904E-03 + 2 : 2.23503799E-02 + 3 : -3.24968905E-02 + 4 : 3.83117968E-02 + 5 : -5.01589822E-02 + 6 : 5.46472236E-02 + 7 : -7.01612170E-02 + 8 : 6.79322470E-02 + 9 : -8.85733063E-02 + 10 : 7.56997912E-02 + 11 : -1.00734027E-01 + 12 : -3.98169770E-02 + 13 : -1.06355969E-01 + 14 : 1.03123462E-01 + 15 : -3.49080250E-02 + 16 : 2.41696157E-01 + 17 : -3.66473599E-01 + 18 : -3.60654596E-02 + 19 : -1.24215636E-01 + 20 : 9.56591762E-02 + 21 : -3.82258330E-02 + 22 : 2.67529212E-01 + 23 : -3.76858856E-01 + 24 : -2.63986903E-02 + 25 : -1.50087385E-01 + 26 : 7.65836420E-02 + 27 : -3.41458088E-02 + 28 : 3.00098534E-01 + 29 : -3.79156341E-01 + 30 : -1.47219650E-02 + 31 : -1.19215743E-01 + 32 : 3.77292104E-02 + 33 : -2.44142034E-02 + 34 : 3.67063440E-01 + 35 : -3.82923377E-01 +-------------------------------- +-------------------------------- +dEdG [*] : 37 +-------------------------------- + 0 : 0.00000000E+00 + 1 : 0.00000000E+00 + 2 : 0.00000000E+00 + 3 : 0.00000000E+00 + 4 : 0.00000000E+00 + 5 : 0.00000000E+00 + 6 : 0.00000000E+00 + 7 : 0.00000000E+00 + 8 : 0.00000000E+00 + 9 : 0.00000000E+00 + 10 : 0.00000000E+00 + 11 : 0.00000000E+00 + 12 : 0.00000000E+00 + 13 : 0.00000000E+00 + 14 : 0.00000000E+00 + 15 : 0.00000000E+00 + 16 : 0.00000000E+00 + 17 : 0.00000000E+00 + 18 : 0.00000000E+00 + 19 : 0.00000000E+00 + 20 : 0.00000000E+00 + 21 : 0.00000000E+00 + 22 : 0.00000000E+00 + 23 : 0.00000000E+00 + 24 : 0.00000000E+00 + 25 : 0.00000000E+00 + 26 : 0.00000000E+00 + 27 : 0.00000000E+00 + 28 : 0.00000000E+00 + 29 : 0.00000000E+00 + 30 : 0.00000000E+00 + 31 : 0.00000000E+00 + 32 : 0.00000000E+00 + 33 : 0.00000000E+00 + 34 : 0.00000000E+00 + 35 : 0.00000000E+00 + 36 : 0.00000000E+00 +-------------------------------- +-------------------------------- +dQdG [*] : 36 +-------------------------------- + 0 : 0.00000000E+00 + 1 : 0.00000000E+00 + 2 : 0.00000000E+00 + 3 : 0.00000000E+00 + 4 : 0.00000000E+00 + 5 : 0.00000000E+00 + 6 : 0.00000000E+00 + 7 : 0.00000000E+00 + 8 : 0.00000000E+00 + 9 : 0.00000000E+00 + 10 : 0.00000000E+00 + 11 : 0.00000000E+00 + 12 : 0.00000000E+00 + 13 : 0.00000000E+00 + 14 : 0.00000000E+00 + 15 : 0.00000000E+00 + 16 : 0.00000000E+00 + 17 : 0.00000000E+00 + 18 : 0.00000000E+00 + 19 : 0.00000000E+00 + 20 : 0.00000000E+00 + 21 : 0.00000000E+00 + 22 : 0.00000000E+00 + 23 : 0.00000000E+00 + 24 : 0.00000000E+00 + 25 : 0.00000000E+00 + 26 : 0.00000000E+00 + 27 : 0.00000000E+00 + 28 : 0.00000000E+00 + 29 : 0.00000000E+00 + 30 : 0.00000000E+00 + 31 : 0.00000000E+00 + 32 : 0.00000000E+00 + 33 : 0.00000000E+00 + 34 : 0.00000000E+00 + 35 : 0.00000000E+00 +-------------------------------- +-------------------------------- +dGdr [*] : 36 +-------------------------------- + 0 : 1.00040931E-01 3.13505710E-02 1.88449189E-02 + 1 : -1.31422917E-01 5.77604664E-02 -6.82880162E-02 + 2 : -1.20053512E-01 6.65446568E-02 -7.42624405E-02 + 3 : 9.51607160E-02 2.98212216E-02 1.79256226E-02 + 4 : -1.03040310E-01 7.80791962E-02 -8.17276409E-02 + 5 : 8.72475805E-02 2.73414235E-02 1.64350087E-02 + 6 : -7.66293407E-02 9.39725310E-02 -9.14014261E-02 + 7 : 7.32061227E-02 2.29411474E-02 1.37899900E-02 + 8 : -3.89230613E-02 1.14305999E-01 -1.02830173E-01 + 9 : 5.22034031E-02 1.63593688E-02 9.83366393E-03 + 10 : 2.05440397E-02 1.44491615E-01 -1.18368245E-01 + 11 : 2.59117063E-02 8.12014420E-03 4.88104216E-03 + 12 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 13 : 5.27325623E-03 4.53325489E-03 7.57935828E-03 + 14 : -2.79544838E-02 1.23944187E-01 -1.09339055E-01 + 15 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 16 : 3.69788575E-01 1.07036062E-01 4.09649154E-02 + 17 : -6.58553319E-01 -5.42662442E-02 -6.73744347E-02 + 18 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 19 : 1.49902784E-03 2.14813155E-03 2.38761212E-04 + 20 : -2.74959384E-02 1.84203767E-01 -1.70493404E-01 + 21 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 22 : 3.90483825E-01 1.11551838E-01 3.72291807E-02 + 23 : -6.63744844E-01 -1.26600989E-02 -1.10964279E-01 + 24 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 25 : 1.89057374E-03 4.26574388E-03 -2.92163048E-05 + 26 : -3.31264062E-02 3.01886240E-01 -2.76649646E-01 + 27 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 28 : 4.26237105E-01 1.17866944E-01 2.74863747E-02 + 29 : -6.64773082E-01 -1.38232738E-02 -1.21225738E-01 + 30 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 31 : 1.49222526E-03 6.45581193E-03 -3.47133170E-04 + 32 : -4.21155652E-02 5.03131497E-01 -4.57971358E-01 + 33 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 34 : 5.06078600E-01 1.30558850E-01 1.07685438E-03 + 35 : -6.65714628E-01 -2.02650757E-02 -1.38186880E-01 +-------------------------------- +-------------------------------- +neighbors [*] : 5 +-------------------------------- + 0 : +******************************** +NEIGHBOR +******************************** +index : 5 +tag : 5 +element : 1 +d : 7.49603389E+00 +dr : 7.41875943E+00 9.18471759E-02 1.06962461E+00 +-------------------------------- +cache [*] : 2 +-------------------------------- + 0 : 2.49007333E-04 + 1 : -1.47837184E-03 +-------------------------------- +-------------------------------- +dGdr [*] : 22 +-------------------------------- + 0 : 4.39581332E-03 5.44219075E-05 6.33781180E-04 + 1 : 2.78591631E-03 3.44907458E-05 4.01668860E-04 + 2 : 1.52811719E-03 1.89186952E-05 2.20321438E-04 + 3 : 6.56799012E-04 8.13143154E-06 9.46962080E-05 + 4 : 2.08576939E-04 2.58226500E-06 3.00722822E-05 + 5 : 3.29503869E-05 4.07938822E-07 4.75073292E-06 + 6 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 7 : 6.98338819E-06 5.55304142E-07 3.85299178E-06 + 8 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9 : 7.31206939E-03 8.98492067E-05 1.03992403E-03 + 10 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 11 : 8.41770842E-09 3.00116930E-09 1.11654679E-08 + 12 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 13 : 7.37307844E-03 9.02505661E-05 1.04647350E-03 + 14 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 15 : 1.33294960E-14 1.17724730E-14 4.09374429E-14 + 16 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 17 : 7.43373405E-03 9.02955877E-05 1.05080588E-03 + 18 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 19 : 2.76375751E-26 8.41624162E-26 2.85704357E-25 + 20 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 21 : 7.54646936E-03 9.02688515E-05 1.05811131E-03 +-------------------------------- +******************************** + 1 : +******************************** +NEIGHBOR +******************************** +index : 7 +tag : 7 +element : 1 +d : 4.90663294E+00 +dr : 4.86575733E+00 3.14966220E-03 6.32014592E-01 +-------------------------------- +cache [*] : 2 +-------------------------------- + 0 : 5.00340188E-02 + 1 : -4.40045869E-02 +-------------------------------- +-------------------------------- +dGdr [*] : 22 +-------------------------------- + 0 : 1.31105417E-01 8.48660851E-05 1.70293196E-02 + 1 : 1.24203808E-01 8.03985921E-05 1.61328677E-02 + 2 : 1.13297926E-01 7.33390860E-05 1.47162996E-02 + 3 : 9.65339134E-02 6.24875424E-05 1.25388172E-02 + 4 : 7.43517518E-02 4.81287672E-05 9.65757001E-03 + 5 : 4.58066698E-02 2.96511984E-05 5.94984126E-03 + 6 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 7 : 1.59903354E-02 3.23577048E-03 7.68788884E-03 + 8 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9 : 6.47574592E-01 -8.38315710E-03 6.08908997E-02 + 10 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 11 : 1.49656516E-02 8.56656138E-04 1.60043466E-03 + 12 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 13 : 6.52440014E-01 -1.02482068E-02 5.68736792E-02 + 14 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 15 : 1.46838960E-02 6.62605875E-04 1.61932116E-03 + 16 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 17 : 6.57159489E-01 -1.37869709E-02 4.82442689E-02 + 18 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 19 : 1.36588107E-02 3.02619970E-04 1.64460979E-03 + 20 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 21 : 6.65812093E-01 -2.09460771E-02 3.06547073E-02 +-------------------------------- +******************************** + 2 : +******************************** +NEIGHBOR +******************************** +index : 8 +tag : 8 +element : 1 +d : 2.57437738E+00 +dr : 2.51407533E+00 8.60879382E-02 5.47204713E-01 +-------------------------------- +cache [*] : 2 +-------------------------------- + 0 : 2.05744515E-01 + 1 : -8.51443707E-02 +-------------------------------- +-------------------------------- +dGdr [*] : 22 +-------------------------------- + 0 : 2.49814607E-01 8.55424821E-03 5.43737605E-02 + 1 : 2.85031481E-01 9.76015803E-03 6.20389405E-02 + 2 : 3.30054285E-01 1.13018463E-02 7.18384441E-02 + 3 : 3.89724105E-01 1.33450833E-02 8.48259654E-02 + 4 : 4.61670228E-01 1.58086902E-02 1.00485503E-01 + 5 : 5.58890451E-01 1.91377426E-02 1.21646112E-01 + 6 : 1.30769483E-02 2.15165191E-03 2.66752770E-03 + 7 : 8.76107819E-01 5.95326895E-02 1.48720206E-01 + 8 : 1.89749045E-04 2.26854429E-04 1.81822125E-05 + 9 : 2.39169588E-02 4.16313434E-02 2.90588760E-02 + 10 : 1.68194622E-02 2.46427380E-03 3.46275711E-03 + 11 : 8.67992483E-01 3.32014903E-02 1.85754472E-01 + 12 : 3.53604058E-06 7.88915426E-06 -4.53148841E-08 + 13 : 4.50775453E-03 2.18360238E-02 5.40602315E-02 + 14 : 2.35772138E-02 2.60493632E-03 4.94314487E-03 + 15 : 8.38719170E-01 -2.73671088E-02 2.32572959E-01 + 16 : 1.20135020E-09 5.25327365E-09 -2.85329337E-10 + 17 : 1.80262563E-04 2.75189697E-02 7.19316352E-02 + 18 : 2.19971988E-02 8.47202134E-04 4.77797417E-03 + 19 : 7.56350328E-01 -1.35491231E-01 3.08558491E-01 + 20 : 1.37965914E-16 1.23654313E-15 -9.92022942E-17 + 21 : -7.64393434E-03 4.11208840E-02 1.06474061E-01 +-------------------------------- +******************************** + 3 : +******************************** +NEIGHBOR +******************************** +index : 10 +tag : 10 +element : 1 +d : 2.35583408E+00 +dr : -2.27882783E+00 -5.96461021E-01 -3.36479352E-02 +-------------------------------- +cache [*] : 2 +-------------------------------- + 0 : 2.24600844E-01 + 1 : -8.73630856E-02 +-------------------------------- +-------------------------------- +dGdr [*] : 22 +-------------------------------- + 0 : -2.53892921E-01 -6.64540026E-02 -3.74884509E-03 + 1 : -2.91967694E-01 -7.64197042E-02 -4.31103653E-03 + 2 : -3.41840019E-01 -8.94733003E-02 -5.04742422E-03 + 3 : -4.10285477E-01 -1.07388233E-01 -6.05805271E-03 + 4 : -4.97307495E-01 -1.30165400E-01 -7.34297261E-03 + 5 : -6.25274111E-01 -1.63659417E-01 -9.23245821E-03 + 6 : 1.10793139E-03 -4.09441048E-03 -1.47242063E-02 + 7 : -8.64150654E-01 -1.86713203E-01 -4.70728934E-02 + 8 : -2.38062032E-02 1.03887967E-02 5.55251852E-02 + 9 : -2.02503008E-02 2.09282086E-02 -2.36152650E-02 + 10 : 2.29062472E-05 -7.81319393E-05 -2.82502220E-04 + 11 : -8.55462205E-01 -2.18261917E-01 -1.68615139E-02 + 12 : -2.63166195E-02 1.45758383E-02 7.17742770E-02 + 13 : -5.76002715E-04 9.82031292E-04 -1.01610567E-03 + 14 : 3.62681932E-09 -1.19171970E-08 -4.32041764E-08 + 15 : -8.20276660E-01 -2.75181737E-01 4.24573660E-02 + 16 : -3.13045097E-02 2.38203579E-02 1.07170407E-01 + 17 : -4.03638093E-07 9.79454879E-07 -9.71778875E-07 + 18 : 2.02806066E-17 -6.54458269E-17 -2.37579150E-16 + 19 : -7.27893574E-01 -3.67942887E-01 1.47768257E-01 + 20 : -4.33556324E-02 4.72647994E-02 1.96418590E-01 + 21 : -1.53222151E-13 4.66320132E-13 -4.53376115E-13 +-------------------------------- +******************************** + 4 : +******************************** +NEIGHBOR +******************************** +index : 11 +tag : 11 +element : 0 +d : 4.33366523E+00 +dr : -4.07013022E+00 -1.27548699E+00 -7.66698920E-01 +-------------------------------- +cache [*] : 2 +-------------------------------- + 0 : 7.87831041E-02 + 1 : -5.62508862E-02 +-------------------------------- +-------------------------------- +dGdr [*] : 22 +-------------------------------- + 0 : -1.00040931E-01 -3.13505710E-02 -1.88449189E-02 + 1 : -9.51607160E-02 -2.98212216E-02 -1.79256226E-02 + 2 : -8.72475805E-02 -2.73414235E-02 -1.64350087E-02 + 3 : -7.32061227E-02 -2.29411474E-02 -1.37899900E-02 + 4 : -5.22034031E-02 -1.63593688E-02 -9.83366393E-03 + 5 : -2.59117063E-02 -8.12014420E-03 -4.88104216E-03 + 6 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 7 : -1.94581359E-02 -2.59049632E-03 4.47732033E-03 + 8 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9 : -3.46172121E-01 -1.17651714E-01 -9.65082828E-02 + 10 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 11 : -1.83413963E-02 -4.53427342E-03 -3.41901610E-03 + 12 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 13 : -3.64170742E-01 -1.26135566E-01 -1.09003412E-01 + 14 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 15 : -2.54677912E-02 -6.87066828E-03 -4.91388536E-03 + 16 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 17 : -3.94932597E-01 -1.41687307E-01 -1.34656781E-01 + 18 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 19 : -2.34894240E-02 -7.30301407E-03 -4.43084100E-03 + 20 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 21 : -4.62722967E-01 -1.77823650E-01 -1.97495444E-01 +-------------------------------- +******************************** +-------------------------------- +******************************** + 10 : +******************************** +ATOM +******************************** +hasNeighborList : 1 +hasSymmetryFunctions : 1 +hasSymmetryFunctionDerivatives : 1 +useChargeNeuron : 1 +index : 10 +indexStructure : 0 +tag : 10 +element : 1 +numNeighbors : 4 +numNeighborsUnique : 5 +numSymmetryFunctions : 36 +energy : -1.78640854E-01 +chi : -1.60732085E-01 +charge : 2.32183987E-02 +chargeRef : 0.00000000E+00 +r : 1.08704946E+01 5.15802237E-01 4.35854441E-01 +f : 0.00000000E+00 0.00000000E+00 0.00000000E+00 +fRef : 0.00000000E+00 0.00000000E+00 0.00000000E+00 +-------------------------------- +neighborsUnique [*] : 5 +-------------------------------- + 0 : 10 + 1 : 7 + 2 : 8 + 3 : 9 + 4 : 11 +-------------------------------- +-------------------------------- +numNeighborsPerElement [*] : 2 +-------------------------------- + 0 : 1 + 1 : 3 +-------------------------------- +-------------------------------- +numSymmetryFunctionDeriv. [*] : 2 +-------------------------------- + 0 : 22 + 1 : 22 +-------------------------------- +-------------------------------- +cacheSizePerElement [*] : 2 +-------------------------------- + 0 : 2 + 1 : 2 +-------------------------------- +-------------------------------- +G [*] : 36 +-------------------------------- + 0 : 3.12678605E-01 + 1 : -6.04512393E-01 + 2 : -5.99558260E-01 + 3 : 3.18049471E-01 + 4 : -5.92290519E-01 + 5 : 3.22613034E-01 + 6 : -5.80528208E-01 + 7 : 3.26547997E-01 + 8 : -5.61181005E-01 + 9 : 3.27770392E-01 + 10 : -5.28970631E-01 + 11 : 3.22588895E-01 + 12 : -3.98169770E-02 + 13 : 3.12243492E-01 + 14 : -5.95024281E-01 + 15 : -3.49080250E-02 + 16 : -1.00289260E-01 + 17 : -3.62614376E-01 + 18 : -3.60654596E-02 + 19 : 4.09512128E-01 + 20 : -6.04650100E-01 + 21 : -3.82258330E-02 + 22 : -1.06371299E-01 + 23 : -3.63630685E-01 + 24 : -2.63986903E-02 + 25 : 5.74288140E-01 + 26 : -6.07475747E-01 + 27 : -3.41458088E-02 + 28 : -1.09930694E-01 + 29 : -3.69790730E-01 + 30 : -1.47219650E-02 + 31 : 5.14222837E-01 + 32 : -5.92822030E-01 + 33 : -2.44142034E-02 + 34 : -1.23217933E-01 + 35 : -3.81833583E-01 +-------------------------------- +-------------------------------- +dEdG [*] : 37 +-------------------------------- + 0 : 0.00000000E+00 + 1 : 0.00000000E+00 + 2 : 0.00000000E+00 + 3 : 0.00000000E+00 + 4 : 0.00000000E+00 + 5 : 0.00000000E+00 + 6 : 0.00000000E+00 + 7 : 0.00000000E+00 + 8 : 0.00000000E+00 + 9 : 0.00000000E+00 + 10 : 0.00000000E+00 + 11 : 0.00000000E+00 + 12 : 0.00000000E+00 + 13 : 0.00000000E+00 + 14 : 0.00000000E+00 + 15 : 0.00000000E+00 + 16 : 0.00000000E+00 + 17 : 0.00000000E+00 + 18 : 0.00000000E+00 + 19 : 0.00000000E+00 + 20 : 0.00000000E+00 + 21 : 0.00000000E+00 + 22 : 0.00000000E+00 + 23 : 0.00000000E+00 + 24 : 0.00000000E+00 + 25 : 0.00000000E+00 + 26 : 0.00000000E+00 + 27 : 0.00000000E+00 + 28 : 0.00000000E+00 + 29 : 0.00000000E+00 + 30 : 0.00000000E+00 + 31 : 0.00000000E+00 + 32 : 0.00000000E+00 + 33 : 0.00000000E+00 + 34 : 0.00000000E+00 + 35 : 0.00000000E+00 + 36 : 0.00000000E+00 +-------------------------------- +-------------------------------- +dQdG [*] : 36 +-------------------------------- + 0 : 0.00000000E+00 + 1 : 0.00000000E+00 + 2 : 0.00000000E+00 + 3 : 0.00000000E+00 + 4 : 0.00000000E+00 + 5 : 0.00000000E+00 + 6 : 0.00000000E+00 + 7 : 0.00000000E+00 + 8 : 0.00000000E+00 + 9 : 0.00000000E+00 + 10 : 0.00000000E+00 + 11 : 0.00000000E+00 + 12 : 0.00000000E+00 + 13 : 0.00000000E+00 + 14 : 0.00000000E+00 + 15 : 0.00000000E+00 + 16 : 0.00000000E+00 + 17 : 0.00000000E+00 + 18 : 0.00000000E+00 + 19 : 0.00000000E+00 + 20 : 0.00000000E+00 + 21 : 0.00000000E+00 + 22 : 0.00000000E+00 + 23 : 0.00000000E+00 + 24 : 0.00000000E+00 + 25 : 0.00000000E+00 + 26 : 0.00000000E+00 + 27 : 0.00000000E+00 + 28 : 0.00000000E+00 + 29 : 0.00000000E+00 + 30 : 0.00000000E+00 + 31 : 0.00000000E+00 + 32 : 0.00000000E+00 + 33 : 0.00000000E+00 + 34 : 0.00000000E+00 + 35 : 0.00000000E+00 +-------------------------------- +-------------------------------- +dGdr [*] : 36 +-------------------------------- + 0 : 1.48657311E-01 5.63512758E-02 6.08347250E-02 + 1 : -3.96795181E-01 -8.61623216E-02 -2.07595334E-02 + 2 : -4.24752582E-01 -9.48987896E-02 -2.01969616E-02 + 3 : 1.69642192E-01 6.43059791E-02 6.94223246E-02 + 4 : -4.61102825E-01 -1.06203456E-01 -1.93792780E-02 + 5 : 1.95052697E-01 7.39382961E-02 7.98210130E-02 + 6 : -5.10850543E-01 -1.21589184E-01 -1.81878897E-02 + 7 : 2.33848607E-01 8.86445962E-02 9.56973833E-02 + 8 : -5.74514543E-01 -1.41116895E-01 -1.66789006E-02 + 9 : 2.92206211E-01 1.10766115E-01 1.19578945E-01 + 10 : -6.73095083E-01 -1.70461166E-01 -1.50238873E-02 + 11 : 3.87870410E-01 1.47029381E-01 1.58727408E-01 + 12 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 13 : -4.82345035E-02 2.33239810E-02 1.17964549E-01 + 14 : -9.29668173E-03 7.40033914E-03 -8.85017707E-03 + 15 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 16 : 1.47846198E-02 -1.19716760E-02 -5.25641177E-02 + 17 : -6.64121234E-01 -1.23751183E-01 -5.30244711E-02 + 18 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 19 : -8.52716337E-02 4.84757329E-02 2.33171256E-01 + 20 : -8.13519336E-05 9.71466057E-05 -1.06035538E-04 + 21 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 22 : 1.07145802E-03 -8.51455404E-04 -3.76194515E-03 + 23 : -6.63255765E-01 -1.30324363E-01 -4.69764550E-02 + 24 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 25 : -1.81523075E-01 1.17280180E-01 5.44221063E-01 + 26 : -4.86064571E-09 7.50857369E-09 -7.78390136E-09 + 27 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 28 : 2.64607859E-06 -2.08095297E-06 -9.24223812E-06 + 29 : -6.55942585E-01 -1.42379918E-01 -3.44793140E-02 + 30 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 31 : -2.73944777E-01 1.92743045E-01 8.74647150E-01 + 32 : -1.23793870E-17 2.22979619E-17 -2.14971353E-17 + 33 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 34 : 7.90161854E-12 -6.17585907E-12 -2.75483407E-11 + 35 : -6.40559686E-01 -1.66085938E-01 -9.65774905E-03 +-------------------------------- +-------------------------------- +neighbors [*] : 4 +-------------------------------- + 0 : +******************************** +NEIGHBOR +******************************** +index : 7 +tag : 7 +element : 1 +d : 7.20053726E+00 +dr : 7.14458517E+00 5.99610684E-01 6.65662527E-01 +-------------------------------- +cache [*] : 2 +-------------------------------- + 0 : 9.88092704E-04 + 1 : -3.68326655E-03 +-------------------------------- +-------------------------------- +dGdr [*] : 22 +-------------------------------- + 0 : 1.09799681E-02 9.21495930E-04 1.02300597E-03 + 1 : 7.36244493E-03 6.17894606E-04 6.85960568E-04 + 2 : 4.34060315E-03 3.64285954E-04 4.04414924E-04 + 3 : 2.05775840E-03 1.72697769E-04 1.91721790E-04 + 4 : 7.42531521E-04 6.23171006E-05 6.91818205E-05 + 5 : 1.42812306E-04 1.19855502E-05 1.33058531E-05 + 6 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 7 : 1.46334705E-04 6.34864647E-05 3.49794889E-06 + 8 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9 : 2.15312857E-02 1.47258233E-03 2.03635922E-03 + 10 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 11 : 1.21379644E-06 8.34444284E-07 -1.84275541E-07 + 12 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 13 : 2.16179290E-02 1.43914166E-03 2.05205419E-03 + 14 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 15 : 9.48256368E-11 1.23586574E-10 -4.20966637E-11 + 16 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 17 : 2.16104344E-02 1.36039125E-03 2.06591392E-03 + 18 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 19 : 5.67979294E-19 1.51839786E-18 -5.95576380E-19 + 20 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 21 : 2.15706498E-02 1.20348452E-03 2.08950422E-03 +-------------------------------- +******************************** + 1 : +******************************** +NEIGHBOR +******************************** +index : 8 +tag : 8 +element : 1 +d : 4.87598027E+00 +dr : 4.79290317E+00 6.82548960E-01 5.80852648E-01 +-------------------------------- +cache [*] : 2 +-------------------------------- + 0 : 5.13930914E-02 + 1 : -4.46709989E-02 +-------------------------------- +-------------------------------- +dGdr [*] : 22 +-------------------------------- + 0 : 1.31922293E-01 1.87868230E-02 1.59876823E-02 + 1 : 1.25422443E-01 1.78611908E-02 1.51999645E-02 + 2 : 1.14922203E-01 1.63658699E-02 1.39274388E-02 + 3 : 9.85073071E-02 1.40282534E-02 1.19381152E-02 + 4 : 7.64645168E-02 1.08891781E-02 9.26674617E-03 + 5 : 4.76781595E-02 6.78976333E-03 5.77812325E-03 + 6 : 1.19778842E-02 2.19979712E-03 2.05290444E-03 + 7 : 5.12406864E-03 8.96627020E-03 -6.75231782E-03 + 8 : 2.45638660E-04 1.11316916E-04 1.22677087E-04 + 9 : 6.61506715E-01 6.52188599E-02 1.06278405E-01 + 10 : 1.52952377E-02 2.70824951E-03 2.49879165E-03 + 11 : 2.97253406E-05 1.06761423E-04 -8.78930647E-05 + 12 : 6.39002775E-06 4.83905284E-06 5.55644814E-06 + 13 : 6.63694235E-01 5.91951512E-02 1.12216445E-01 + 14 : 2.11335850E-02 3.46499385E-03 3.11544370E-03 + 15 : 9.69980136E-10 7.75330482E-09 -6.67405591E-09 + 16 : 4.15004655E-09 6.37056868E-09 7.53722822E-09 + 17 : 6.62485106E-01 4.66436191E-02 1.23154440E-01 + 18 : 1.91559731E-02 2.64399187E-03 2.21930752E-03 + 19 : 9.42660375E-19 2.02427598E-17 -1.78192751E-17 + 20 : 1.54120182E-15 6.89081860E-15 8.30643194E-15 + 21 : 6.59189768E-01 2.16970388E-02 1.44674605E-01 +-------------------------------- +******************************** + 2 : +******************************** +NEIGHBOR +******************************** +index : 9 +tag : 9 +element : 1 +d : 2.35583408E+00 +dr : 2.27882783E+00 5.96461021E-01 3.36479352E-02 +-------------------------------- +cache [*] : 2 +-------------------------------- + 0 : 2.24600844E-01 + 1 : -8.73630856E-02 +-------------------------------- +-------------------------------- +dGdr [*] : 22 +-------------------------------- + 0 : 2.53892921E-01 6.64540026E-02 3.74884509E-03 + 1 : 2.91967694E-01 7.64197042E-02 4.31103653E-03 + 2 : 3.41840019E-01 8.94733003E-02 5.04742422E-03 + 3 : 4.10285477E-01 1.07388233E-01 6.05805271E-03 + 4 : 4.97307495E-01 1.30165400E-01 7.34297261E-03 + 5 : 6.25274111E-01 1.63659417E-01 9.23245821E-03 + 6 : 4.45279607E-01 1.21676803E-01 2.38193621E-02 + 7 : 4.02627838E-03 -1.64300958E-02 1.55989969E-02 + 8 : 1.01111565E-02 1.08060924E-02 2.75822470E-02 + 9 : -1.89167672E-02 5.70597405E-02 -5.52902932E-02 + 10 : 5.67089833E-01 1.42888130E-01 -1.02595270E-02 + 11 : 5.04127965E-05 -2.04742473E-04 1.94112878E-04 + 12 : 2.77456878E-04 6.34744739E-04 1.89398158E-03 + 13 : -2.20563986E-02 6.96900697E-02 -6.72920439E-02 + 14 : 7.79308477E-01 1.63782328E-01 -1.23627597E-01 + 15 : 3.79583993E-09 -1.53854651E-08 1.45000539E-08 + 16 : 1.44023752E-07 1.39351266E-06 4.56044443E-06 + 17 : -2.81529552E-02 9.43759080E-02 -9.07410397E-02 + 18 : 6.98467134E-01 9.04842683E-02 -3.00113812E-01 + 19 : 1.08687474E-17 -4.40591195E-17 3.99119868E-17 + 20 : -3.65669706E-13 3.91106805E-12 1.34655822E-11 + 21 : -4.02007327E-02 1.43185415E-01 -1.37106360E-01 +-------------------------------- +******************************** + 3 : +******************************** +NEIGHBOR +******************************** +index : 11 +tag : 11 +element : 0 +d : 2.05114706E+00 +dr : -1.79130239E+00 -6.79025970E-01 -7.33050985E-01 +-------------------------------- +cache [*] : 2 +-------------------------------- + 0 : 2.51621125E-01 + 1 : -8.98915265E-02 +-------------------------------- +-------------------------------- +dGdr [*] : 22 +-------------------------------- + 0 : -1.48657311E-01 -5.63512758E-02 -6.08347250E-02 + 1 : -1.69642192E-01 -6.43059791E-02 -6.94223246E-02 + 2 : -1.95052697E-01 -7.39382961E-02 -7.98210130E-02 + 3 : -2.33848607E-01 -8.86445962E-02 -9.56973833E-02 + 4 : -2.92206211E-01 -1.10766115E-01 -1.19578945E-01 + 5 : -3.87870410E-01 -1.47029381E-01 -1.58727408E-01 + 6 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 7 : -4.09022988E-01 -1.47200581E-01 -1.43836816E-01 + 8 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9 : -2.51414149E-02 1.05426668E-03 2.48591937E-02 + 10 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 11 : -4.97113437E-01 -1.94072112E-01 -2.25410521E-01 + 12 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 13 : -1.35530493E-03 2.11871612E-04 1.86240712E-03 + 14 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 15 : -6.18918988E-01 -2.84527502E-01 -4.23708910E-01 + 16 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 17 : -2.79425239E-06 6.81069739E-07 4.67425646E-06 + 18 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 19 : -4.43678330E-01 -2.85871305E-01 -5.76752645E-01 + 20 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 21 : -7.53749004E-12 2.25790021E-12 1.40744521E-11 +-------------------------------- +******************************** +-------------------------------- +******************************** + 11 : +******************************** +ATOM +******************************** +hasNeighborList : 1 +hasSymmetryFunctions : 1 +hasSymmetryFunctionDerivatives : 1 +useChargeNeuron : 1 +index : 11 +indexStructure : 0 +tag : 11 +element : 0 +numNeighbors : 3 +numNeighborsUnique : 4 +numSymmetryFunctions : 24 +energy : -4.32601584E-01 +chi : -2.25971939E-01 +charge : -2.43509816E-02 +chargeRef : 0.00000000E+00 +r : 1.26617970E+01 1.19482821E+00 1.16890543E+00 +f : 0.00000000E+00 0.00000000E+00 0.00000000E+00 +fRef : 0.00000000E+00 0.00000000E+00 0.00000000E+00 +-------------------------------- +neighborsUnique [*] : 4 +-------------------------------- + 0 : 11 + 1 : 8 + 2 : 9 + 3 : 10 +-------------------------------- +-------------------------------- +numNeighborsPerElement [*] : 2 +-------------------------------- + 0 : 0 + 1 : 3 +-------------------------------- +-------------------------------- +numSymmetryFunctionDeriv. [*] : 2 +-------------------------------- + 0 : 12 + 1 : 18 +-------------------------------- +-------------------------------- +cacheSizePerElement [*] : 2 +-------------------------------- + 0 : 2 + 1 : 2 +-------------------------------- +-------------------------------- +G [*] : 24 +-------------------------------- + 0 : -3.05308224E-01 + 1 : -1.11516837E-01 + 2 : -2.99082475E-01 + 3 : -2.94001590E-01 + 4 : -1.00257031E-01 + 5 : -2.87048131E-01 + 6 : -2.79323448E-01 + 7 : -8.81083774E-02 + 8 : -2.70907254E-01 + 9 : -7.13637048E-02 + 10 : -4.82560457E-02 + 11 : -2.26533602E-02 + 12 : -1.94457034E-01 + 13 : -1.41686466E-01 + 14 : -2.95734094E-01 + 15 : -1.08532163E-01 + 16 : -1.57079385E-01 + 17 : -9.88205181E-02 + 18 : -2.99446306E-01 + 19 : -8.98301899E-02 + 20 : -2.98667049E-01 + 21 : -2.09861681E-02 + 22 : -2.81563307E-01 + 23 : 8.84240526E-02 +-------------------------------- +-------------------------------- +dEdG [*] : 25 +-------------------------------- + 0 : 0.00000000E+00 + 1 : 0.00000000E+00 + 2 : 0.00000000E+00 + 3 : 0.00000000E+00 + 4 : 0.00000000E+00 + 5 : 0.00000000E+00 + 6 : 0.00000000E+00 + 7 : 0.00000000E+00 + 8 : 0.00000000E+00 + 9 : 0.00000000E+00 + 10 : 0.00000000E+00 + 11 : 0.00000000E+00 + 12 : 0.00000000E+00 + 13 : 0.00000000E+00 + 14 : 0.00000000E+00 + 15 : 0.00000000E+00 + 16 : 0.00000000E+00 + 17 : 0.00000000E+00 + 18 : 0.00000000E+00 + 19 : 0.00000000E+00 + 20 : 0.00000000E+00 + 21 : 0.00000000E+00 + 22 : 0.00000000E+00 + 23 : 0.00000000E+00 + 24 : 0.00000000E+00 +-------------------------------- +-------------------------------- +dQdG [*] : 24 +-------------------------------- + 0 : 0.00000000E+00 + 1 : 0.00000000E+00 + 2 : 0.00000000E+00 + 3 : 0.00000000E+00 + 4 : 0.00000000E+00 + 5 : 0.00000000E+00 + 6 : 0.00000000E+00 + 7 : 0.00000000E+00 + 8 : 0.00000000E+00 + 9 : 0.00000000E+00 + 10 : 0.00000000E+00 + 11 : 0.00000000E+00 + 12 : 0.00000000E+00 + 13 : 0.00000000E+00 + 14 : 0.00000000E+00 + 15 : 0.00000000E+00 + 16 : 0.00000000E+00 + 17 : 0.00000000E+00 + 18 : 0.00000000E+00 + 19 : 0.00000000E+00 + 20 : 0.00000000E+00 + 21 : 0.00000000E+00 + 22 : 0.00000000E+00 + 23 : 0.00000000E+00 +-------------------------------- +-------------------------------- +dGdr [*] : 24 +-------------------------------- + 0 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1 : -1.22535847E+00 -4.22840955E-01 -3.84905528E-01 + 2 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 3 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 4 : -1.28610289E+00 -4.51354353E-01 -4.19145667E-01 + 5 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 6 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 7 : -1.35735645E+00 -4.83750849E-01 -4.59819714E-01 + 8 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9 : -1.45374553E+00 -5.27051879E-01 -5.17113939E-01 + 10 : -1.53160998E+00 -5.65072239E-01 -5.75220790E-01 + 11 : -1.65757920E+00 -6.21500964E-01 -6.55384123E-01 + 12 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 13 : -1.00488603E-01 -2.03338949E-03 7.68266782E-02 + 14 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 15 : -1.13133919E+00 -3.80028163E-01 -3.17304366E-01 + 16 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 17 : -1.09759588E-02 6.34852290E-04 1.11728579E-02 + 18 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 19 : -1.34672334E+00 -4.62733088E-01 -4.11994899E-01 + 20 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 21 : -1.58052248E+00 -5.68466747E-01 -5.67619952E-01 + 22 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 23 : -1.15042028E+00 -4.54291264E-01 -5.47341262E-01 +-------------------------------- +-------------------------------- +neighbors [*] : 3 +-------------------------------- + 0 : +******************************** +NEIGHBOR +******************************** +index : 8 +tag : 8 +element : 1 +d : 6.85069280E+00 +dr : 6.58420556E+00 1.36157493E+00 1.31390363E+00 +-------------------------------- +cache [*] : 2 +-------------------------------- + 0 : 2.90481085E-03 + 1 : -7.47900274E-03 +-------------------------------- +-------------------------------- +dGdr [*] : 18 +-------------------------------- + 0 : 6.35852852E-02 1.31490625E-02 1.26886891E-02 + 1 : 3.90504660E-02 8.07540637E-03 7.79267122E-03 + 2 : 2.12038712E-02 4.38483569E-03 4.23131435E-03 + 3 : 7.97493279E-03 1.64916913E-03 1.59142862E-03 + 4 : 1.61613530E-03 3.34207261E-04 3.22506037E-04 + 5 : 9.54576058E-05 1.97400707E-05 1.90489337E-05 + 6 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 7 : 1.60395737E-03 9.93397084E-04 7.17982051E-04 + 8 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9 : 6.48155748E-02 1.18832359E-02 1.22820783E-02 + 10 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 11 : 1.15063664E-04 1.03038244E-04 1.05015677E-04 + 12 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 13 : 7.85133421E-02 1.41656598E-02 1.47438017E-02 + 14 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 15 : 9.54841715E-02 1.66734648E-02 1.76124912E-02 + 16 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 17 : 7.48572399E-02 1.22109085E-02 1.33320115E-02 +-------------------------------- +******************************** + 1 : +******************************** +NEIGHBOR +******************************** +index : 9 +tag : 9 +element : 1 +d : 4.33366523E+00 +dr : 4.07013022E+00 1.27548699E+00 7.66698920E-01 +-------------------------------- +cache [*] : 2 +-------------------------------- + 0 : 7.87831041E-02 + 1 : -5.62508862E-02 +-------------------------------- +-------------------------------- +dGdr [*] : 18 +-------------------------------- + 0 : 4.67332901E-01 1.46451588E-01 8.80324734E-02 + 1 : 4.48146143E-01 1.40438891E-01 8.44182237E-02 + 2 : 4.12950638E-01 1.29409414E-01 7.77883731E-02 + 3 : 3.44691840E-01 1.08018646E-01 6.49303208E-02 + 4 : 2.31906666E-01 7.26743175E-02 4.36847425E-02 + 5 : 1.03794317E-01 3.25267973E-02 1.95519519E-02 + 6 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 7 : 1.84816204E-02 3.15728306E-02 9.18873253E-02 + 8 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9 : 1.16521748E+00 3.37785388E-01 1.22400595E-01 + 10 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 11 : -2.83935327E-04 3.51299089E-03 1.21175699E-02 + 12 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 13 : 1.41480373E+00 4.01581492E-01 1.19251535E-01 + 14 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 15 : 1.72849478E+00 4.70047817E-01 7.50526781E-02 + 16 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 17 : 1.36671105E+00 3.40152997E-01 -4.89585029E-02 +-------------------------------- +******************************** + 2 : +******************************** +NEIGHBOR +******************************** +index : 10 +tag : 10 +element : 1 +d : 2.05114706E+00 +dr : 1.79130239E+00 6.79025970E-01 7.33050985E-01 +-------------------------------- +cache [*] : 2 +-------------------------------- + 0 : 2.51621125E-01 + 1 : -8.98915265E-02 +-------------------------------- +-------------------------------- +dGdr [*] : 18 +-------------------------------- + 0 : 6.94440283E-01 2.63240305E-01 2.84184365E-01 + 1 : 7.98906285E-01 3.02840055E-01 3.26934772E-01 + 2 : 9.23201939E-01 3.49956599E-01 3.77800026E-01 + 3 : 1.10107876E+00 4.17384063E-01 4.50592189E-01 + 4 : 1.29808718E+00 4.92063714E-01 5.31213541E-01 + 5 : 1.55368943E+00 5.88954426E-01 6.35813122E-01 + 6 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 7 : 8.04030249E-02 -3.05328382E-02 -1.69431986E-01 + 8 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9 : -9.86938698E-02 3.03595388E-02 1.82621693E-01 + 10 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 11 : 1.11448305E-02 -4.25088142E-03 -2.33954435E-02 + 12 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 13 : -1.46593735E-01 4.69859362E-02 2.77999562E-01 + 14 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 15 : -2.43456473E-01 8.17454648E-02 4.74954782E-01 + 16 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 17 : -2.91148007E-01 1.01927359E-01 5.82967753E-01 +-------------------------------- +******************************** +-------------------------------- +******************************** +-------------------------------- +******************************** diff --git a/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/weights.001.data b/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/weights.001.data new file mode 100644 index 0000000000..6837a23f06 --- /dev/null +++ b/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/weights.001.data @@ -0,0 +1,381 @@ + -1.4888017024 + -1.0017511436 + -1.1705029344 + 0.6414103790 + 0.2140403300 + -0.1026432602 + -0.0174383388 + 0.3331085986 + 0.3793430722 + -0.3303750465 + 1.4789792152 + -0.8809387034 + -0.7433616539 + 1.9484973301 + 0.3899739566 + -1.5454192398 + -0.9055489974 + -0.8277917923 + -0.5777927282 + -0.5223132192 + -0.8810762974 + -0.1101163560 + -0.1533430498 + -0.2377377963 + 0.2138962565 + -0.0132007576 + 0.4904505541 + -0.0335941714 + -0.3806985032 + -0.5236784919 + -0.6209355724 + -0.1368801342 + -0.0088625262 + -0.3759965136 + -0.0733722403 + -0.0012326042 + -0.1624516438 + -0.0273982461 + 0.3317405833 + 0.2815090995 + 0.1875439696 + 0.6260027685 + 0.5215529418 + -0.5322396567 + 0.3446091767 + 0.0347493778 + -0.4563104126 + 0.1104412679 + -0.1347965805 + -0.5622254472 + 0.3871238242 + 0.3362064347 + 0.1822209069 + -0.3223321905 + 0.0701017737 + 0.3762275128 + 0.3961039164 + 0.4778753236 + -0.5685960130 + 0.4814378311 + 0.1993690095 + -0.1235293614 + 0.2910057032 + -0.9505893382 + 0.2692414487 + 0.6278566042 + 0.1037176712 + 0.4841582715 + -0.1892464641 + 0.9434407586 + -0.6178794870 + 0.9091361754 + 1.1933435533 + -1.4155870671 + -0.1189239170 + 0.7269244449 + 0.2703700120 + -0.1793085568 + 0.1248321810 + 0.2106361067 + 0.8806724501 + 0.4276010456 + 0.4776106525 + 0.0506541684 + -0.1786751640 + -0.0763037363 + -0.3420462616 + -0.1143970958 + 0.3704849225 + 1.5066744083 + -0.2367170132 + -0.1457966423 + -0.0308319311 + -0.2730000774 + 0.6488153491 + 0.8879587482 + 0.2063419313 + 0.0122982782 + 0.4502714143 + 0.1871250710 + -0.2165619759 + -0.0435890354 + -0.5560803877 + 1.4521312199 + 0.2342364551 + 0.7601873569 + -0.1991963220 + 0.2642172811 + 0.1158846780 + 1.1960869146 + -1.0889586625 + -0.8817908502 + 0.3506735846 + -0.8351667224 + -0.9248840778 + -0.5400175749 + 0.4998695561 + -0.3882540978 + -0.3622393196 + -0.6569324324 + 0.0363303904 + 0.5447484487 + -0.7338996921 + -0.0781323293 + 0.2238236356 + -0.9167299330 + 0.4580166800 + 0.0143999708 + 0.5247884201 + -1.0815517756 + 0.0402330966 + 0.1056890409 + -0.0094211343 + -0.0013035368 + 0.4797689057 + 0.5187854610 + 0.5723168941 + -0.1819713182 + 0.4015321816 + -0.1681640071 + 0.5301870488 + 0.0931431814 + 0.0290987728 + 0.4205243136 + 0.4264724644 + -0.6957253717 + 0.1909090918 + 0.3581991152 + -0.1416601912 + -0.1123970840 + -0.1314235841 + 0.1688318613 + -0.1379177947 + 0.3532596357 + -0.6704295045 + -0.2946578835 + -0.1720089868 + -0.1537416401 + -0.2688881698 + -0.3799738100 + -0.7106331481 + 0.4367219986 + 0.5855889382 + -0.3899779563 + -0.2792952026 + -1.5245808139 + -0.5513806266 + 0.8692974234 + -0.2741632804 + -0.6062190375 + -0.3604725451 + 0.3259486516 + 0.3363966232 + -0.0442549617 + -0.0188410038 + 0.6462078306 + -0.1180726862 + 0.3669540581 + 0.3128139913 + 0.0581398132 + 0.1778325171 + 0.0148846415 + -0.4429995921 + 0.2390172381 + -0.1331025880 + -0.6024920452 + 0.5117700657 + -0.2691642687 + -0.2315779607 + -0.3163003641 + -0.0127591756 + -0.4391654338 + -0.3925018208 + -0.4744533821 + -0.2107614189 + 0.0018311472 + 0.0994113312 + -0.3325323373 + -0.0877343069 + -0.0968864505 + 0.6322296571 + -0.6009314321 + 0.5239541145 + 0.4070156005 + -0.2424100255 + 0.1701964662 + -0.1891924004 + -0.1725962288 + -0.7454897924 + -0.5669621459 + 0.1908183223 + 0.1942187055 + 0.0604871372 + -0.2492556116 + -0.0385591976 + -0.4468781371 + -0.5177978893 + -0.4064720805 + -0.1066245329 + -0.0948811797 + 0.1951580772 + -0.4209040086 + 0.3766356111 + -0.3915380758 + -0.0757449805 + 0.1359964622 + -0.3250915212 + 0.0933939924 + 1.1579791964 + 0.0838738469 + 0.2034585376 + -0.1635881649 + -0.1456949933 + -0.3592021673 + 0.2137216945 + 0.8663164242 + -0.5406019849 + 0.5695388479 + -0.5641558406 + -0.5315446888 + 0.1534782506 + 0.1169388218 + 0.5654266064 + 1.0147237347 + 1.3732022653 + 0.6500158986 + 1.1632835797 + -0.5884712191 + 0.2854592057 + -0.7358820889 + -1.4883158150 + -1.4659492093 + 0.6832997457 + -0.8368397154 + -1.1717355422 + -1.1242763048 + 0.8232282353 + 1.0516581383 + -1.2828360647 + -0.6386923945 + -0.1513156265 + -0.9376289558 + 1.3851629835 + 0.8867636168 + 0.7387855490 + -0.8683467466 + -0.4716412042 + -0.6897128476 + 0.4095249979 + 0.5762449737 + -0.2665504893 + 0.3188790824 + 0.1051138437 + 0.6889232475 + 0.9968166073 + 1.1289109944 + 0.6421847440 + 0.6455952692 + -1.3277342307 + 0.6607803174 + 0.3282420919 + -0.6982637371 + 0.6609483163 + 0.3439666041 + -0.3715966414 + 0.0159730175 + -0.1205577528 + 1.0197327655 + -1.3260767632 + 0.4947942862 + -0.1771262309 + 0.2152509228 + 0.7073444199 + 0.4952289425 + -0.3648873709 + -0.6717529937 + -0.8970037869 + -0.3106776487 + 1.4756607507 + 1.3109554608 + 0.7761662035 + 0.2478030259 + 0.7158647333 + -0.9846390602 + -0.2666931357 + 0.7091981268 + -0.5826017017 + -0.5602419898 + 0.7390021308 + -0.5504342883 + -0.1375936285 + -0.4514210761 + 0.2099406133 + 0.2125369737 + -0.2521348016 + -0.0029157092 + 0.4677337161 + 0.1809599129 + 1.0144127591 + 0.3451893959 + -0.6337317414 + -0.0508060743 + -0.3488065093 + -0.5868150461 + -0.4057516293 + -0.5513580134 + -0.5037365214 + 1.0618947134 + -0.4053124485 + -0.1073099713 + -0.1983561674 + 0.9143174940 + 0.3711851453 + 0.1675915481 + 0.9442410385 + 1.4169059444 + 0.8964498483 + 0.6351748598 + 0.3771924872 + 0.1182449734 + 0.5090113687 + 0.6708904047 + -0.8270112269 + -0.5649866970 + -0.4874200759 + -0.3287438684 + 0.3092346389 + -0.2279650134 + -0.4421639806 + 0.4831869975 + -0.7094794603 + 0.1960570902 + -0.4975532963 + -0.9423000986 + 1.0156191991 + 0.0337459525 + 0.4260312858 + -0.0937523612 + -0.0741517372 + -0.7627368761 + -0.0551132364 + -1.2669094800 + 1.5714913564 + -0.4710485224 + 0.3959194509 + -1.4738849406 + 0.6445191585 + 0.6742980006 + -0.0153435455 + -0.1322922446 + -0.1080074201 + 0.2635518470 + 0.0378352369 + 0.0536731840 + 0.0140530090 + -0.2031779658 + -0.0237474741 + 0.0096196990 + 0.2266015533 + -0.0147361168 + -0.1884361464 diff --git a/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/weights.006.data b/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/weights.006.data new file mode 100644 index 0000000000..af594663d6 --- /dev/null +++ b/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/weights.006.data @@ -0,0 +1,501 @@ + 0.4988126195 + 0.2333500107 + -0.6270625769 + -0.5561242588 + -1.7136514762 + -0.8495140302 + 1.3807889920 + -1.2253237904 + -5.5851930899 + 4.4336543038 + -5.8310059573 + 9.6854307799 + -11.5845873869 + 2.9915781442 + -1.7609454569 + -0.7263099698 + -5.3972782280 + 7.4276127494 + 8.1843507119 + 5.2695680615 + 1.7370641889 + -1.0478094589 + 2.3580633268 + 0.3656238471 + 1.4000726410 + -2.1379177958 + 0.8018837667 + -3.6232407545 + 0.5784167988 + 2.0037711657 + -1.7386969168 + 0.5661766613 + -0.8552876467 + 1.5278877215 + 0.9277625481 + 0.4945624721 + -1.1469065843 + 0.6952428253 + 1.2478624896 + -0.6247735638 + 4.6401707962 + -5.3890483040 + 7.4057861676 + -0.7563956219 + 1.5085808253 + -1.5338851576 + 2.4343947310 + -5.8766288936 + -3.2789983987 + -0.9531639771 + -0.7797074194 + 0.9770324587 + -0.3658168434 + 2.0555735602 + 0.9151165129 + 1.0694077035 + -2.3265720460 + 1.0474519127 + 3.4676467267 + -1.6817176305 + 1.8901741894 + -3.1493610925 + 4.3195675913 + -0.9101387445 + -0.0235615856 + -0.6341420316 + 1.4391787624 + -1.1700818698 + -4.4647611899 + -4.6297294139 + 0.5307326772 + 0.4522905573 + 0.0281025392 + 0.8022153008 + -0.2020008715 + 1.1630244599 + -1.7975982238 + -0.7161971065 + 2.4945847312 + -1.1030933654 + -1.7917926534 + 1.5089729983 + -1.9135120454 + 0.2219832303 + -1.4067304601 + 1.3393584012 + -0.9444882990 + 4.0295931163 + -1.5028677166 + -4.3035049355 + 0.3228761674 + -0.7117266734 + 0.8716567530 + -0.8834077268 + -2.7781412728 + 0.4227685619 + 0.1096695390 + -2.1299870380 + 0.9464395153 + 0.7675960895 + -2.5730115385 + 1.9441568677 + -1.8953940211 + 0.4468980042 + -2.2908365293 + 5.8189722038 + 2.6613268856 + -5.3896681325 + 4.3875814858 + 5.5886578572 + -2.9868073365 + -0.5252196518 + 3.7757167958 + -2.5820113912 + -1.5679499812 + -1.8767402692 + 4.2438720196 + -2.6314236910 + 0.7309157677 + 1.7766412668 + 0.4688814169 + -0.7220988720 + -0.7991922350 + 0.0028254203 + 0.0941370702 + 0.5208512290 + -0.5706618504 + -0.5515441156 + -0.2659123095 + -1.4694000130 + 1.7186450474 + 0.6273878425 + -0.0207374255 + 1.0827373756 + 0.4692959942 + 0.0259924907 + -0.3359692841 + 1.9232335680 + -1.0385466417 + -1.5644351663 + 0.7442681208 + 0.2161678894 + -0.5195251983 + 0.8084709251 + 0.3693888916 + -0.4677395359 + -1.0386942178 + 1.2508562861 + 0.0713683648 + -0.0881808842 + -0.1655617047 + 0.1027044043 + -0.5976710876 + -0.0810256897 + 0.2880694229 + 0.5107853918 + -0.9855111317 + -0.6061617451 + -0.1532335023 + -1.3921311755 + 0.4831152350 + 0.7934273899 + 0.6914495965 + -2.6423096523 + -0.7341511560 + 0.2266669956 + 0.9685629898 + 0.6701614788 + 0.0610384671 + -0.3647890996 + 0.4577273718 + -0.2450614892 + -0.0206617557 + -0.6428462404 + 0.2040841335 + 0.8660110279 + 0.2394171932 + 0.1193455495 + -0.5206197631 + 0.0458338748 + 0.2789626545 + -0.0816378637 + -0.1398145562 + -0.2623553687 + -0.5776440456 + 0.1673237487 + -0.3751247933 + 0.0955357161 + -0.3032770808 + -0.6104619098 + 0.3767111264 + -0.5853577220 + -0.1880251309 + 2.9031811042 + 1.5204530577 + -1.2153431350 + -0.6105367488 + 1.7361159985 + 0.1607948255 + -1.1338007119 + 0.4323525468 + -0.2207223591 + 0.2551006556 + 0.4553235775 + 0.3039502614 + -0.7839329268 + -0.5790589876 + 0.9034380562 + -0.9863057696 + -0.3341275762 + -0.3103878231 + 1.1747628451 + -0.4955912341 + -0.2593085971 + -0.1831933255 + 0.1386239703 + 0.1351348903 + 0.5477194317 + -0.5852767156 + 0.5303955820 + -0.1446033209 + 0.2191720387 + 0.1932086031 + -1.9319020430 + -0.5559595163 + -0.0102985254 + -0.1302326978 + -0.2617692823 + 1.6419795171 + 0.5776204725 + -0.9412750040 + -0.1993628739 + 0.6521382145 + -0.9929785697 + 0.5950700057 + 0.1429896132 + 0.2651382898 + -0.0189151326 + -0.8032739586 + -0.6451458292 + 0.7252048304 + 0.8505826762 + -0.4891713698 + 0.1010309961 + -0.5094773773 + 0.5657754422 + 0.7641180083 + 1.2538636374 + -0.8359820870 + 0.9522253814 + -0.5702427911 + 1.3939143256 + -0.9199561700 + -2.0753920527 + 0.0078065840 + -0.4958894527 + -0.7762367335 + 1.0550235312 + 0.3118497625 + 0.7820816840 + -0.9580272705 + -0.0695754577 + 0.5996762419 + -0.5302170878 + 0.5337786263 + -1.3151379227 + 0.6298211124 + 0.3903511152 + -1.5886272636 + -1.5952001021 + 1.4229885183 + -1.5926416700 + 1.1544891882 + -0.0823616956 + -0.6719403413 + -0.5465337112 + 2.5362655453 + -0.6824943880 + 0.7371571536 + 0.6914815828 + -0.3715961810 + -1.9788947764 + -0.2007003560 + 1.3764862469 + 1.7063721276 + -0.7941208807 + -1.2979073114 + 0.2929389776 + 2.6607356014 + -0.3501880708 + -0.5698942370 + -0.1145690272 + 0.7052623903 + -0.0986231493 + 0.0501052240 + 0.4840264173 + 0.0718993610 + -0.4473618125 + -0.4468800945 + -0.2926686878 + -0.5160829222 + -0.1073865266 + -0.0488785732 + -0.1190745629 + 0.5322601573 + -0.9505109166 + -0.4998731660 + -0.6076463535 + 0.2005808398 + -0.3496677080 + 0.5126591628 + -0.4106614867 + 0.3118806403 + 0.2054533727 + -0.1310373811 + 0.5281343242 + 0.2381720944 + -0.2516175087 + -0.1524070306 + -0.1712794805 + 0.5201635284 + -0.4885309229 + -0.2702192595 + -0.0765496464 + 0.2018052961 + 0.9774501867 + -0.0010153244 + 0.6831955554 + 0.4232323683 + 0.2710436411 + -0.9704675986 + 0.9331251968 + -1.1416029699 + -0.2575623083 + -0.3708609736 + -0.0022606783 + -1.8611528320 + 0.3692998870 + 1.0962265993 + 0.0167031497 + -0.0330012823 + -0.3495008580 + 0.2345062287 + 1.7149879655 + -0.1015769556 + 0.7210845730 + -0.5351232644 + 0.3835052218 + -5.1265617747 + -1.2069301503 + 1.1218620976 + -0.2008038187 + -0.3298501778 + 0.6375943878 + -0.8440773745 + -0.4000842443 + -1.2623349544 + -0.2331283624 + 1.8507340611 + 0.7364544060 + -0.6986400942 + 1.5643414321 + 0.7031080372 + -1.3217719817 + 0.2464932181 + 0.4855388690 + 0.4472271081 + -1.8950013354 + -0.0291165217 + -0.3889000759 + -0.3449918120 + 0.9259621865 + 0.4445829001 + 1.0044290441 + 0.3064796837 + -1.2920560397 + -0.7465311208 + -0.9761810139 + -1.4261964870 + -0.3268210343 + -1.2902810803 + -0.3870526851 + 0.4620780948 + 1.2062408859 + -0.3616392115 + 1.7336733627 + -1.0950013342 + 0.3023868640 + -1.6207717188 + 0.8309459819 + 1.2040729358 + 1.5755857071 + 0.4106146399 + -1.7040928178 + 0.1209045965 + 0.2446312674 + 0.8825766451 + 0.7464427796 + -2.1354541817 + 0.8762824188 + -0.5214255764 + 1.8837087741 + -2.3583224756 + -1.2646593990 + 0.6298794549 + 1.8265123394 + 0.0274750581 + -0.3847340403 + -1.2963772886 + 0.0425333956 + -0.3194681394 + -0.7714960386 + -1.0299329334 + -0.8918931353 + -0.5063708996 + 0.7947193602 + -0.9883677913 + 0.5941103791 + -0.0174986380 + -0.4513428041 + -1.3948559828 + 0.6865237388 + 0.1779267221 + -1.0582507946 + 0.0902351914 + 0.8593035599 + -0.7109676092 + -0.5495865215 + -0.7680305365 + -0.2293672380 + 1.2127216520 + 0.4703594846 + 2.2597517861 + -0.9316702669 + 1.1374446354 + 0.0605951928 + -1.1767977150 + 0.6458472740 + 0.7435539228 + -0.5967863639 + 1.7213512625 + 1.4608923575 + -0.0230722317 + 0.9245740916 + -0.5670412157 + 1.0923707101 + 2.5579603162 + -0.4084933162 + -2.4465662329 + 1.1029078037 + -0.1337530669 + -0.7335264146 + 0.5612610379 + 0.7601368841 + 1.2256803127 + -0.2319108010 + -0.1660455553 + 0.4558733055 + 1.2737366265 + -0.1617116068 + 1.7168877113 + 1.3642093066 + -4.2142988879 + -2.3157088970 + -0.8576456604 + 0.4277985001 + 0.8520764758 + -1.5974616550 + 0.1448753171 + -0.3901123062 + 0.4094018849 + -0.2279592277 + 1.6430874190 + 0.2973413908 + 0.9081956646 + 1.1774480522 + -0.8284716649 + -0.4132023133 + 1.7034401216 + -0.1379073676 + 1.6521417102 + -0.9910527696 + -1.2614006319 + -0.1850375673 + 1.2375387159 + 0.6645192080 + -1.0078191133 + -2.0557353834 + 0.4970859499 + -0.1532364135 + 0.1075238564 + -0.0767842582 + -0.0405978443 + 0.0170841168 + 0.1272549346 + -0.1389386596 + 0.0209758886 + 0.1410290303 + 0.0375120806 + 0.1433812705 + -0.0562850466 diff --git a/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/weightse.001.data b/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/weightse.001.data new file mode 100644 index 0000000000..94c02c3f67 --- /dev/null +++ b/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/weightse.001.data @@ -0,0 +1,631 @@ + -0.7239126988 + 0.2887945015 + 0.6150030559 + -0.0745244807 + 0.1922931645 + 0.5450717030 + 0.3523676687 + -0.1354191259 + -0.4936744039 + 0.1006712283 + -0.1249498936 + -0.0498441201 + 0.7917993654 + -0.9537905777 + 0.1535540424 + 1.1353879291 + 0.8394531997 + -0.1487668139 + 0.5615669417 + 0.6303217018 + -1.3897871019 + 0.1019402863 + 0.2169914029 + 0.5194776737 + 0.1420931646 + 0.3045739822 + -0.1394122767 + -0.5010318613 + 1.7758500650 + -0.1554600431 + -0.5045970714 + 0.2563171005 + 0.5823023801 + -0.0725409840 + 0.1710907699 + 0.5224949313 + 0.2841406013 + 0.0568434388 + -0.4695470699 + 0.2630172573 + -0.1188187700 + -0.0879247900 + 0.7626911139 + -0.9619696508 + 0.1454271827 + -0.3125763270 + 0.2306723887 + 0.5560414749 + -0.0693472884 + 0.1540542690 + 0.5078318715 + 0.2313327463 + 0.2058223962 + -0.4430843269 + 0.3880126730 + -0.1174862436 + -0.1161946387 + 0.7389624395 + -0.9685547341 + 0.1391173811 + 0.5645167545 + 0.7628765708 + -0.2203116335 + 0.2004507556 + 0.4062148600 + -1.2051051907 + -0.0634363545 + -0.0214503453 + -0.0149790536 + -0.0295144439 + -0.0087060105 + -0.1128214180 + -0.6628413561 + 1.4950818081 + -0.1945978324 + -0.0306869670 + 0.1969387456 + 0.5206802343 + -0.0627198851 + 0.1311674263 + 0.4931101702 + 0.1632129264 + 0.3980196606 + -0.3967856189 + 0.5481332932 + -0.1208889239 + -0.1507878648 + 0.7063686033 + -0.9772722099 + 0.1309606921 + 0.3087799901 + 0.1612352084 + 0.4823153576 + -0.0522329278 + 0.1062933702 + 0.4840830818 + 0.0934882240 + 0.5955203461 + -0.3315142730 + 0.7110224688 + -0.1312952873 + -0.1835558144 + 0.6703846021 + -0.9868310017 + 0.1224942606 + 0.1645689037 + 0.7456473392 + -0.2548105745 + -0.0484937609 + 0.2691606171 + -0.9735649496 + -0.0784310651 + -0.2610924679 + -0.3687166683 + -0.0776682545 + -0.2496702204 + -0.1243964768 + -0.7156606934 + 1.1853099325 + -0.2208803374 + 0.7107428608 + 0.1245972705 + 0.4415987072 + -0.0369375045 + 0.0798279814 + 0.4828351875 + 0.0248961836 + 0.7911487769 + -0.2434317705 + 0.8704968862 + -0.1500529782 + -0.2126115506 + 0.6313874451 + -0.9970004981 + 0.1141144175 + -0.1274427812 + 0.7962309534 + -0.2355889924 + -0.2060073369 + 0.1910720306 + -0.6214600035 + 0.0472471455 + -0.4316682249 + -0.5628749916 + 0.0120005476 + -0.3350581770 + -0.1316403958 + -0.6548931281 + 0.7609628003 + -0.2327586835 + -0.2768308979 + 0.8730846939 + -0.1601281293 + -0.2698680072 + 0.1350275859 + -0.1300726988 + 0.2200795206 + -0.4192710269 + -0.5002853590 + 0.2144201100 + -0.0746440503 + -0.0573796222 + -0.5010319615 + 0.2090737107 + -0.2296608955 + -0.2919412227 + 0.9199288763 + -0.1678026400 + -0.4874382412 + 0.0104018057 + 0.4823744279 + 0.2394210410 + -0.5488072029 + -0.1042034269 + 0.3657093808 + 0.4959985506 + 0.1205643819 + -0.4413892972 + -0.4391649291 + -0.2742281945 + 0.4190684820 + 0.0961204989 + 0.3742642447 + -0.0171133830 + 0.0203259161 + 0.4647012616 + -0.2965170081 + 1.8299799256 + -0.4520321626 + 1.0376472514 + 0.2889218837 + -0.5121277956 + 0.7371164386 + -1.3915502658 + 0.2035161470 + 0.0944302736 + 0.6031245807 + 0.1694854581 + 0.0567357054 + 1.1948460688 + -2.0744300664 + -0.0421715484 + -0.1279228219 + -0.3393347509 + -0.3636796090 + -0.1941195551 + -0.3918831342 + -0.5527915590 + 3.1383790735 + 0.1619652185 + 0.1351417172 + 0.2566600444 + 0.3415858815 + 0.0329822840 + 0.5259712518 + 0.3166428024 + 0.2720544405 + -0.2031928098 + -0.1497130702 + 0.2554227301 + 0.2339795465 + -0.0878247890 + -0.0723732895 + -0.3918308227 + 0.1990581192 + 0.0593433379 + 0.3970395692 + -0.1280192008 + -0.0501565679 + 0.2820328181 + -1.1162176032 + -0.3177856041 + -0.0345549372 + -0.1427282580 + -0.3678336601 + -0.1217450488 + -0.5615115812 + -0.0329209585 + 1.6222840291 + -0.3004304712 + 0.3646963055 + 0.1172227234 + 0.2525152644 + -0.1376848947 + 0.2744847796 + -0.0109005959 + -0.4498082488 + 2.3178548262 + -0.2323073111 + 0.9457303992 + -0.2287075151 + -0.7730263612 + 0.7899339793 + -0.5741564614 + 0.3032007929 + 0.1406696628 + 0.2663864897 + -0.0127404972 + 0.5875261240 + 1.7735411304 + -2.6978192791 + 0.2070051097 + 0.1667685917 + 0.2479740621 + 0.5553491185 + 0.0414389085 + -0.4501472767 + -0.7994033710 + 3.9393911257 + 0.2313818101 + 0.0832620405 + 0.2733349294 + 0.3193271475 + 0.0352032634 + 0.5959985179 + 0.2638648244 + 0.3461860157 + -0.4985821414 + -0.0882419264 + 0.1190710412 + 0.1973403747 + -0.0273337073 + -0.1955923495 + -0.1889123056 + 0.1947804572 + 0.0474601895 + 0.2959144791 + -0.2131217107 + -0.0525941651 + 0.0294741906 + -0.7973019953 + -0.3638396473 + 0.0083016994 + -0.0494791596 + -0.3015065003 + -0.0819766246 + -0.5754300076 + 0.1063354627 + 1.1185932995 + -0.4093722556 + 0.0049910518 + 0.3042999527 + 0.2652808211 + -0.0052164558 + 0.7406048061 + 0.1091470368 + 0.4845402185 + -1.0343627009 + 0.0936152692 + -0.1893893992 + 0.1000810173 + 0.0975413541 + -0.4382750302 + 0.2876280917 + 0.1899321260 + 0.0251268282 + -0.0496490847 + -0.4135288160 + 0.0471904219 + -0.4907787450 + 0.0273322797 + -0.3347088908 + 0.0964025273 + 0.2904086691 + 0.0350674705 + 0.0407696838 + -0.5227634769 + 0.3908111682 + -0.1894856454 + -0.5676421016 + 0.1746333982 + 0.3587163358 + 0.1750061981 + -0.2178521416 + 0.9895748995 + -0.3338608730 + 0.7415126920 + -1.8146086903 + 0.7171423069 + -0.8616635025 + -0.0561670403 + 0.4615826984 + -0.8480832721 + 1.2984942136 + 0.1903746795 + 0.0123249513 + -0.5384806607 + -0.6266730119 + 0.4080290844 + -0.6960440685 + 0.8037444530 + 0.1534830613 + -0.1082628251 + 0.9160962132 + 0.6094984776 + 0.1015100027 + -0.4095258021 + 0.5530678481 + -1.4513164547 + -0.4176735583 + 0.6346935615 + 2.1342150657 + -0.6811663238 + 1.1314779128 + 3.1425857700 + -1.5331326022 + 0.6633948167 + -0.1257700039 + 0.5103854134 + -0.4036848360 + 0.5530186902 + -0.3081965212 + 0.2267315032 + 0.3953745349 + 2.1314590509 + 0.0565887093 + -1.7287202730 + -0.4589396281 + -3.9674600260 + -0.3000178951 + -0.5077335546 + -0.9441158289 + 0.4217663337 + 0.2207614838 + -0.7552903929 + 0.0607160013 + 0.0433462892 + 0.1653548351 + 0.9324766316 + 0.0403372731 + 0.5823005196 + 0.1293038028 + -0.6749382658 + -2.7186293281 + -0.4312921665 + -0.8536178045 + -0.8076109696 + -0.0726977714 + 1.1214362946 + -1.0555716640 + 0.1304363388 + -0.2045229328 + 0.2352474674 + 0.1926039953 + 0.5830906528 + -0.6816685445 + -0.1219082562 + 0.2032388797 + -3.9778307429 + -0.3625004369 + -0.5444155305 + 0.0833169442 + 0.0497830738 + -0.1059298415 + -0.0026989849 + 0.2915446945 + -0.3954467122 + 0.6944652336 + -0.2978191663 + -0.0985009952 + -0.1319256551 + -1.3654246516 + -0.3531906351 + 2.3658249178 + -1.1640141859 + -0.0451295578 + -0.1396520714 + -0.1397737977 + -0.5282354995 + 2.3234506544 + 0.3510921999 + -1.2286488405 + -0.5877684953 + -1.5754038597 + 0.1386181482 + 0.4747896480 + 2.3124974834 + -0.1154091427 + -3.6717826431 + -0.5023448531 + -0.6634228915 + -0.8648122660 + 0.5539908295 + 1.0074287123 + 1.3430095267 + 0.0067782116 + -1.0468210452 + 0.1383696007 + 0.1570136118 + 0.4493222267 + -0.3346364851 + -0.1868017266 + -0.2347218182 + -1.4470639662 + 0.7605456187 + 0.7841721636 + 0.4708420770 + -0.9033096823 + 0.4785602343 + -1.1030022637 + -0.4532598361 + 0.3365565343 + -0.1454912361 + 0.1181116339 + -0.3800355191 + 0.7345303172 + -0.9597798454 + -0.7593524378 + -4.9509841157 + -0.0791575638 + -0.1941862936 + 0.0403468596 + 0.4081339705 + 0.6630843610 + 1.2388688837 + -0.0153231897 + -0.3277678472 + 0.7134093224 + -0.5071853265 + 0.1478687622 + -0.0325646715 + 0.1222625370 + 0.6566890964 + -4.1343551145 + 1.3662111661 + 0.1412444701 + 1.4503396439 + 0.7993987216 + 0.5994844244 + 0.0292441111 + 0.5708091715 + -0.4254289643 + -0.1941677388 + 0.2561759817 + 0.2735867279 + 0.1316485273 + -1.0894526110 + 0.5556607416 + 4.4500328768 + 0.4410308445 + 0.3543669125 + -0.1052225181 + -0.4690297496 + 0.1141796344 + 2.1248699847 + 0.0022755636 + -0.7325704842 + -0.1991589858 + 0.7124456787 + 0.4243076956 + -0.1563484087 + -0.2978063306 + -0.0738618473 + 3.3125562022 + 1.1759899194 + 0.0868697799 + 0.6244515067 + 0.0511522888 + 0.1448706733 + 3.2682369874 + -0.1900761605 + -0.5510733940 + 0.0007320805 + 0.3008907036 + -0.0816518405 + -0.1901205116 + -0.2092354986 + -0.7583277390 + -3.0644584043 + -0.4967502537 + -0.3073948323 + 0.9990127518 + 0.8120039124 + 0.8554327591 + 0.7317616298 + -0.0775118554 + 0.8018506965 + 0.1471018000 + 0.4613604031 + 0.2072089488 + 0.1542755371 + -0.1095362468 + 0.6381305577 + 4.0018429281 + 0.6281128253 + 0.7028093418 + -0.0437240014 + -1.0087236425 + 0.0156791310 + -0.6836828591 + -0.2949673395 + -0.8724872409 + 0.7499870822 + 0.9287312435 + 0.4051324357 + 0.2084318549 + -0.1747018390 + -0.8937037212 + -3.8584537053 + 0.8123533897 + -0.3158531386 + 0.6815400658 + -0.2587989522 + 0.3639319981 + -0.0574495276 + -0.4512306469 + 0.2783051568 + -0.2116473900 + -0.3536653580 + -0.2402199614 + -0.7511133513 + 0.0268811114 + -0.2455716463 + 0.4720913886 + 1.7052264664 + 0.2252507052 + 1.6914659042 + 0.4837011843 + -0.2641889797 + 2.4983549561 + 0.3316240415 + -0.1391239447 + -0.0430273584 + -0.8350089762 + 0.0138247041 + 0.5678806626 + -0.9440236217 + -0.2564781384 + -3.5351246883 + -0.4108630846 + -0.6762060218 + -1.4204506660 + 0.7914188615 + 1.1217823212 + 1.2261844975 + -0.1246705707 + -0.4724473857 + 0.5627514398 + -0.0571710112 + 0.5224112001 + 0.9402373999 + -0.0869344925 + -0.4840434548 + -3.5744349016 + -0.4644765623 + -0.6562664307 + -0.9681411741 + 0.5690881460 + 1.1160327322 + 1.1285989852 + -0.0522574649 + -0.6006459821 + 0.2366735539 + 0.4033268660 + 0.5282199402 + -0.0916954836 + 0.1348333259 + 0.0187912308 + -0.7910483770 + -0.2771410030 + 0.0551254333 + 0.4589554261 + 0.0470266344 + -0.2366829854 + -0.3155131560 + -0.0041708841 + 0.1896004802 + 0.0178864492 + -0.0090079392 + -0.0002511347 + 0.1319248759 diff --git a/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/weightse.006.data b/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/weightse.006.data new file mode 100644 index 0000000000..f1d7551a13 --- /dev/null +++ b/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/weightse.006.data @@ -0,0 +1,811 @@ + -0.4585604868 + -0.7675412208 + 0.2621257041 + 0.2779028370 + 1.1979669560 + -0.2910217745 + 1.1854996931 + 2.6438620577 + -0.1625728023 + -0.0499552667 + 0.3977953652 + -1.1410982655 + -0.1875686774 + -0.6605365423 + -0.2446167211 + -2.0045260214 + 2.4577746814 + 1.4958938570 + -0.4708334491 + 0.7574459151 + -0.0441827440 + 2.2518988391 + 2.8644046137 + 0.7110614595 + 0.3510475590 + -0.1915871146 + 2.3829171007 + 1.1681601446 + -1.3828758802 + -0.1104878156 + -1.5139369829 + 1.1857141253 + 0.7300764989 + -0.5611199815 + 0.5042607934 + 0.1003813254 + 0.7791812565 + 0.7591630077 + 0.4839417902 + 0.0742983854 + -0.2646980250 + 0.8568832249 + 0.6208036561 + -0.4236168046 + 0.0610404901 + -0.5394891815 + 0.5348049050 + -0.2693181757 + -0.2090807927 + 0.7674762162 + 2.4626831723 + 0.6123381216 + 0.5330286656 + 0.3644693991 + 1.8788519316 + -0.1188392009 + -1.6784541644 + -0.3578632002 + -0.3616958115 + -0.2486547081 + -1.0668788567 + 0.2193850936 + -0.0615710517 + -0.5722450458 + 0.2366797525 + 0.5855974005 + -0.2578827688 + -0.7403826140 + 0.3408501953 + 0.0437565710 + -0.3029888832 + -0.4275639257 + 0.2052253059 + 0.3860094713 + 0.2038172460 + -0.4402608046 + 1.0129199291 + -0.1539367246 + -0.2382128494 + 0.3450939382 + 2.9674537805 + 0.3548587861 + -0.2746657635 + 0.3969556835 + 2.3849962652 + -0.3005945526 + -1.5613818931 + -0.4556864587 + -0.1482299646 + -0.2628242931 + -0.6579176582 + -0.1539110386 + -0.7982879517 + -0.7626990141 + -0.0780439596 + 2.2485460618 + -0.8408087833 + -1.6278937883 + 0.4131383652 + 0.7633139660 + -0.3657512907 + -1.6703480874 + -0.0734942366 + 1.0072167585 + 0.2517233035 + -0.1600854981 + 0.8206414860 + 0.4471010130 + -0.0041265145 + -0.0478288745 + 1.9970517316 + 0.2984465764 + -0.1635439497 + 0.0945733193 + 1.7982519584 + -0.2536691852 + -0.9321231148 + -0.5067267590 + 0.0136623261 + -0.3498785977 + -0.3055729125 + 0.1069512298 + -0.4272531170 + -1.1349573189 + -0.2847827808 + 3.9341484515 + -0.8465655848 + -1.3127582824 + 0.6248650180 + 1.7414504215 + -0.4288922361 + -2.3605349422 + -0.2815633269 + 1.3016989779 + 0.1494539710 + 0.2554445689 + 0.1444901554 + 1.2036217692 + 0.1815177383 + -0.2761984649 + 0.7746684393 + 0.2510299835 + 0.3476706502 + -0.2342498628 + 0.6329589565 + -0.0846850524 + -0.0514387533 + -0.5672160818 + 0.1059301776 + -0.5029685334 + 0.0290837125 + 0.1472929882 + 5.1682255220 + -0.5459256027 + 0.3310290227 + -2.4608034031 + 0.2818974326 + 3.1161624446 + 0.1720637251 + -0.8877720433 + -0.1434830635 + 0.3772570693 + -0.7609301188 + 1.0070856542 + -0.0099002509 + 0.8381044061 + -0.5654455734 + 2.1246363816 + 0.0586620892 + -0.4402042280 + 0.3063459003 + -0.1232939893 + 0.3695713195 + -0.3639632040 + -0.5757249734 + 0.1533560337 + 1.1911497104 + -0.7992138607 + 0.0742686824 + -0.4109837167 + -1.1424991644 + -1.0021716277 + -0.1125221170 + 0.0027236899 + 1.3904987211 + -1.4132328349 + -0.2322054144 + 0.3136987599 + -0.2759667499 + -0.5154159928 + -0.3502480398 + -0.8777128112 + -0.0506362555 + 0.0950842662 + 1.0123613282 + -0.0940445351 + -0.2741035146 + 1.1713043273 + 0.9696493987 + 0.0214767984 + -1.2604674016 + 0.5117483036 + 0.0880440127 + 0.4217428286 + -0.8853368328 + -0.6115408946 + 0.9172122162 + -0.4760333806 + 0.5499250085 + -0.2704654038 + 0.2449174326 + -0.1050311993 + -0.1485510317 + 1.0146321724 + -1.6743211709 + 0.2380767417 + -0.1328144437 + 0.3638814031 + -0.1239239708 + -0.9601038260 + -0.1806512904 + -0.2575698971 + -1.2162814460 + -0.1610690177 + -0.7615870513 + -0.4591059211 + -0.4612198156 + -0.1540382710 + 0.3441983173 + 0.6391384300 + -0.7455779825 + -0.4627302238 + 0.1314744334 + -0.7014068370 + -0.2033579104 + 0.1212232083 + -0.6067023954 + 0.5069908346 + -0.1774228426 + 0.5536857046 + 0.7152596430 + -0.2418226948 + -0.0352134388 + 0.6312171276 + -0.0538997573 + -1.8036093239 + -0.1168802607 + 0.7909203414 + -0.2117160212 + -0.4390582068 + 0.4336737889 + 0.0565324994 + 0.8931585316 + 0.0435124833 + 0.3879218289 + 0.6662162305 + -0.6033649501 + -0.6728141812 + 0.2764534423 + 0.8692009451 + -0.3103588626 + -0.3246343119 + 0.0805694796 + -0.7924980381 + -0.4734892016 + 0.7774455099 + -0.3552006863 + -0.1311372105 + -0.4510464545 + 0.0872751413 + -1.0068512474 + -0.9366882501 + -0.1412700750 + -0.0692648205 + 1.2727720375 + -1.2412274225 + -0.1330418616 + 0.2253218249 + -0.1290402095 + -0.4364647730 + -0.4358748116 + -0.7905074940 + -0.1598844773 + 0.2305348727 + 0.9211109539 + -0.5239096769 + 0.1874155714 + 0.9697008034 + 0.7611261866 + -0.0697588311 + -0.5518943437 + 0.5789207512 + 0.0244157208 + 0.9491052451 + -0.7439931541 + -0.6774484135 + 0.8670996480 + -0.4929419890 + 0.5412678292 + -0.5268373832 + 0.0840376342 + -0.2607310769 + -0.1247074014 + 0.9302104239 + -1.6082907232 + -0.0934733327 + -0.0544075839 + -0.0659296363 + 0.1060982776 + -0.3862593619 + -0.3381255597 + -0.0133900094 + -1.0318316002 + -0.3504094283 + -0.7014289303 + 0.3079766203 + -0.0389294618 + -0.3651490085 + 0.6087736787 + -0.0317926478 + -0.0373969409 + -0.6111852963 + -0.2307355678 + -1.0033829768 + 0.2033559075 + 0.3339897170 + -0.4331902160 + 0.9350283302 + -0.0916543374 + 0.1739349306 + 0.4961860405 + 0.1048187453 + -0.4115258728 + 0.3354771239 + -0.1223458088 + -1.1934187986 + -0.1850137586 + 0.7827224665 + 0.0378443840 + -0.1925403772 + 0.5438516370 + -0.1610405300 + 1.0382208971 + -0.0721478188 + 0.2986940144 + 0.5508842218 + -0.7215798344 + -0.6587087954 + 0.2018763434 + 0.9514517105 + -0.5609427673 + -0.2681244852 + -0.2380255405 + -0.6299317154 + -0.0444312503 + 0.6723833199 + -0.1755227672 + 0.0214165418 + -0.5909926702 + 0.1439287461 + -0.4741347554 + -0.7723338598 + -0.2175892032 + -0.1319381853 + 0.8237379200 + -0.6223845297 + 0.0655192356 + 0.0791274955 + 0.0241765665 + -0.2064087004 + -0.3940068910 + -0.5444628729 + -0.1359227526 + 0.3800822323 + 0.5993674359 + -0.7269496390 + 0.8367187022 + 0.1374179268 + 0.7344415866 + -0.2551345486 + -0.1743276516 + 0.9910772307 + 0.3316258177 + 1.2238138235 + -0.4179177766 + -0.2008342288 + 0.6387734163 + -0.1928348474 + 0.6881137644 + -0.7000929936 + 0.0735157620 + -0.3324781162 + 0.0420307653 + 0.9959977273 + -0.7450342041 + -0.8529960883 + 0.2969544922 + -0.0602600691 + 0.2766838148 + -0.1003145324 + 0.1700644349 + -0.0641415901 + -0.9352716760 + -0.6402313900 + -0.4651572692 + 0.7722681957 + 1.0887719406 + -0.4964838793 + 0.7038089902 + -0.7986021023 + 0.5782880196 + -0.6165892783 + -1.0079411424 + -0.9160050730 + 0.7999285374 + 0.1367149508 + -0.0647141492 + 0.7688656893 + 0.2878636341 + -0.3722237651 + 0.1111473417 + 0.3828950059 + -0.4378732916 + -0.1316414863 + -0.1096866025 + -0.3705437296 + -0.4851148132 + 0.6206502475 + 0.7147946611 + -0.0178212911 + 0.3792484954 + -0.2507005539 + 1.0659073038 + -0.2027245679 + 0.2017199777 + 0.3003215698 + -0.8389435343 + -0.6369460665 + -0.0933321836 + 0.5776260865 + -0.5767028069 + -0.4353569523 + -0.7078700015 + -0.4528725887 + 0.4402600593 + 0.0847773972 + 0.2788315779 + 0.2652386196 + -0.5934642654 + 0.0606796684 + -0.0240946437 + -0.5221134615 + -0.2158837878 + -0.1666201799 + 0.2831691942 + 0.1548712159 + 0.4069982742 + 0.0614233895 + 0.0076948724 + 0.1343740575 + -0.1587786167 + -0.2949905912 + 0.0568310441 + 0.2915891973 + 0.2089325098 + 0.0021438982 + 0.1311775629 + -0.6705841369 + 0.7347319618 + -0.1484791977 + -0.2162294124 + 0.8309982253 + -0.0401276045 + 0.8479086493 + -0.2065159209 + 0.9296989088 + -0.0481041026 + 0.5809043146 + 0.4089903880 + 0.2223221997 + 0.1160041545 + -0.4602602639 + -0.1334080950 + -0.0435590321 + 1.0788682386 + 0.1605417540 + 0.4218863145 + -0.3317259475 + 0.4283293595 + 0.0611642978 + 0.9183707139 + -0.2723340672 + -1.0920471036 + -0.3713786255 + -0.2472463119 + -0.4721194768 + 1.4978735406 + 0.3286069439 + 0.0938603768 + 0.1690412455 + -0.5012145404 + 0.6166936354 + -0.8298359733 + -0.6693731422 + 0.5221510234 + 0.4215053294 + 0.0656388111 + 0.4861742881 + -0.0081073075 + -0.4925803428 + -0.6600221667 + 0.1272019508 + -0.0090456956 + -1.3715130022 + 0.3109905053 + 0.4535667158 + -1.6915038027 + 0.8338429940 + 2.2347737978 + 0.0804225592 + -0.0308499916 + -0.1486614136 + 0.9753636261 + 0.3032806837 + 0.0604180499 + -0.2851974368 + -0.1318419288 + -0.1369773622 + -1.0050621724 + 0.4592854729 + -0.5367611149 + -0.7810309148 + -0.9202002259 + 0.0669989367 + 1.7276884639 + -0.9999769999 + 1.0285707457 + 1.1542196303 + -0.6086259937 + -0.0759605467 + -0.9023685322 + -0.1508870075 + 0.6164065665 + 0.3333376818 + -0.7858766466 + 0.4294231053 + -0.4407090829 + 0.7736383708 + -0.2359834008 + -0.0202907128 + -0.2180730486 + -0.6840055578 + -0.8463543049 + -0.1538054213 + 0.8565837683 + -0.2703235873 + -0.0508505534 + 0.0559036001 + -1.2569307297 + 0.0145876741 + 0.3387996939 + 0.3199708674 + -0.2029252897 + -0.0472493730 + -0.6309356950 + 0.8896411965 + -2.0955514047 + 0.4279469201 + 0.0266378958 + 1.4070332400 + -0.0294007300 + 0.3407484478 + -0.8172902279 + 1.6487546807 + -0.0623547386 + 0.3883346270 + 0.0784087968 + 0.5987994829 + -2.0482785708 + -0.0878347656 + -1.5024420974 + 2.8311533001 + -1.9208463310 + -0.9728285530 + -0.4000267303 + 0.0916188942 + 0.0652916261 + -0.2063674689 + -0.4998824884 + 0.5934900052 + -0.3538291998 + -0.2192364250 + 0.7330223549 + -0.0143295732 + -1.0152116046 + 0.4316079184 + -2.2107091847 + -2.7316551236 + -0.6181078170 + -2.3335805886 + -0.2451520870 + -0.3100282558 + 0.0797196058 + -0.5008548511 + -0.8840659238 + -0.1130072915 + 0.2551511750 + -0.3179275739 + 1.0384571273 + 0.6575601296 + 1.6034851298 + -2.3886312909 + -0.9339623524 + -1.2643663283 + -0.0148557048 + 0.1206068884 + 0.0133351930 + -0.3060192388 + 1.2442941197 + 1.2913622498 + 0.4127824106 + -0.0259057296 + -0.6683841364 + -0.7607917591 + -1.5364039498 + -2.0420547619 + 1.0021196401 + 0.6885654807 + 0.8722571125 + -1.8557931911 + -0.1943362643 + -0.0334702134 + -0.1250534993 + 0.7684573398 + -0.6287528033 + -0.1237433239 + 0.3552105233 + -0.1326254090 + -1.1625292734 + -0.3730818618 + -0.1193215635 + 5.2965831132 + -0.4618024048 + -0.0004434927 + 4.2724404576 + -0.2706485705 + -0.2992525783 + 0.4444540238 + 1.1950931653 + 0.2349044910 + -0.1070516985 + 0.4369045762 + -0.0444983410 + 0.2153442351 + -1.1251010384 + -1.4979626726 + -0.5551913574 + -2.0694528611 + 0.2606234991 + -2.2022190083 + -0.1144456894 + -0.1258836280 + -0.3684364718 + -0.2583360506 + -0.4544922852 + -0.2618750396 + 0.2359057839 + 0.1613573769 + 0.9904412492 + -0.1016524499 + -1.0657100465 + 0.8605886894 + 0.1413029799 + -0.1893761626 + -3.7391061335 + 0.0036828432 + 0.3886376713 + -0.6562280624 + 0.1083763220 + -0.0391240429 + 0.2267509693 + -0.2058136409 + -0.1430979256 + 0.7009168993 + 0.4931955095 + 0.7863721995 + 0.2472528221 + -1.2495204718 + 0.6875830102 + 1.9466142831 + 0.1023390652 + -0.2558956548 + 0.2852365762 + 0.0029291118 + 0.9868865541 + 0.0403577509 + -0.1047418136 + -0.3488408483 + -0.9674470264 + 0.1494635568 + 0.2065713356 + 2.3167621560 + -0.4749087023 + 1.3388042843 + 2.6993169368 + 0.0429258126 + 0.0103415735 + 0.2764993198 + 0.6813767545 + -0.4331521111 + 0.2551211682 + -0.2364161739 + -0.3079983949 + 0.6467916994 + -1.5260399719 + 0.6265168530 + -0.8105200453 + -0.3736370520 + 0.3084884217 + -0.2992212659 + -0.0273815678 + 0.1049134175 + 0.2536801614 + -1.1511637867 + -0.9000689224 + 0.1443339389 + 0.0620394402 + 1.9992994309 + 0.7843928157 + 1.4391271323 + -0.3321939402 + -2.4382905743 + -1.6734428117 + -0.9249641999 + -1.3018867082 + 0.0152212636 + 0.3104785525 + -0.2492140028 + -0.8955123746 + 0.9869474327 + 0.0822669444 + -0.1830559445 + -1.1230333927 + -0.1385515232 + -0.3696105195 + 0.1082286260 + 0.1748680549 + -1.2177151081 + 0.1079492551 + -0.2859594318 + -0.3121904922 + 0.1034155480 + 0.1806808724 + -0.2580117886 + 0.3535325828 + 0.0229540981 + 0.3238516401 + -0.7821787424 + -0.5357628124 + 1.2345527437 + 1.8953010665 + 0.3961253271 + -0.4570288514 + 0.4972780485 + 1.5141288000 + 0.1366535654 + -0.0558186183 + 0.5826411377 + -0.1801513810 + 0.4953259346 + -0.0545313333 + -0.1340448904 + -0.1234905918 + -1.2417564423 + -0.8220806959 + 0.1234736475 + -0.3094409144 + 0.3831220587 + -0.1464400551 + -0.2343229869 + 0.0007787294 + -0.4790095880 + 0.6993700632 + -0.1998249300 + 0.2858428262 + -0.2110018462 + 0.1624702703 + 0.6789582127 + -0.4868270904 + -0.2768406958 + -0.7069002115 + -0.6879166506 + -2.0867370236 + -0.7994656137 + 0.1719842944 + -0.0000752220 + -0.0003613176 + -0.0029232214 + 0.0445647221 + 0.0222816566 + -0.0003398342 + 0.0003305899 + -0.0272082042 + -0.0176071818 + 0.0295840498 + 0.0939072748 + -0.0735707973 + 0.0340777246 + -0.0573394490 + -0.1135653336 + -0.1319696539 diff --git a/examples/interface-LAMMPS/carbon-chain/nnp-predict/energy.out b/examples/interface-LAMMPS/carbon-chain/nnp-predict/energy.out new file mode 100644 index 0000000000..e549f25122 --- /dev/null +++ b/examples/interface-LAMMPS/carbon-chain/nnp-predict/energy.out @@ -0,0 +1,16 @@ +################################################################################ +# Energy comparison. +################################################################################ +# Col Name Description +################################################################################ +# 1 conf Configuration index (starting with 1). +# 2 natoms Number of atoms in configuration. +# 3 Eref Reference potential energy. +# 4 Ennp Potential energy predicted by NNP. +# 5 Ediff Difference in energy per atom between reference and NNP prediction. +# 6 E_offset Sum of atomic offset energies (included in column Ennp). +######################################################################################################################### +# 1 2 3 4 5 6 +# conf natoms Eref Ennp Ediff E_offset +######################################################################################################################### + 1 12 -3.8161152544399999E+02 -3.8165074473359914E+02 3.2682741332621390E-03 -3.7839893392473289E+02 diff --git a/examples/interface-LAMMPS/carbon-chain/nnp-predict/hardness.001.data b/examples/interface-LAMMPS/carbon-chain/nnp-predict/hardness.001.data new file mode 100644 index 0000000000..60e1493e7c --- /dev/null +++ b/examples/interface-LAMMPS/carbon-chain/nnp-predict/hardness.001.data @@ -0,0 +1 @@ + 0.0088953312 diff --git a/examples/interface-LAMMPS/carbon-chain/nnp-predict/hardness.006.data b/examples/interface-LAMMPS/carbon-chain/nnp-predict/hardness.006.data new file mode 100644 index 0000000000..e8464ac99e --- /dev/null +++ b/examples/interface-LAMMPS/carbon-chain/nnp-predict/hardness.006.data @@ -0,0 +1 @@ + 0.0661189426 diff --git a/examples/interface-LAMMPS/carbon-chain/nnp-predict/input.data b/examples/interface-LAMMPS/carbon-chain/nnp-predict/input.data new file mode 100644 index 0000000000..dc858aa5f1 --- /dev/null +++ b/examples/interface-LAMMPS/carbon-chain/nnp-predict/input.data @@ -0,0 +1,16 @@ +begin +atom 1.17284095486 -0.172504222684 -0.667448516865 C -0.00802366916667 0.0 0.0347925826351 -0.00110373556182 0.0172205087376 +atom -1.1595434822 -0.350641000445 -0.467598107194 C -0.00855427916667 0.0 -0.0190916650141 0.00319122911054 0.00166842074686 +atom 3.72594054969 -0.0837975179097 -0.229777168673 C -0.00986190916667 0.0 -0.0218470438236 -0.00628540399811 -0.0170756379211 +atom -3.69146983116 -0.334172643167 -0.21088223315 C -0.0100583891667 0.0 -0.0301687534058 0.0106478678179 -0.00452518599678 +atom 6.07758586771 -0.166745226042 -0.145024035228 C -0.00672012916667 0.0 0.00266924762633 -0.00156314063781 0.0115961079544 +atom -6.06809789367 -0.00253733508489 -0.0705357610724 C -0.00417966916667 0.0 0.0380293993069 -0.012272279507 -0.00385017456324 +atom 8.59164353464 -0.0806915075831 0.402236831619 C -0.0283825591667 0.0 0.0114358510185 0.0168883247486 -0.0145042007862 +atom -8.60892564573 0.117192245354 0.0982851777904 C -0.0314335491667 0.0 -0.0313212312302 0.00897304604753 0.0196935694367 +atom 10.8705405815 0.51581338865 0.435826522093 C -0.0539909791667 0.0 -0.0207616703214 -0.00491358425534 0.014173822701 +atom -10.8879581104 0.411807821319 0.694948565342 C -0.0495567391667 0.0 0.0330796233985 -0.00720705271362 -0.0192967826535 +atom 12.661965991 1.19502446714 1.1691448209 H 0.104980830833 0.0 -0.00448104672571 -0.00638001418343 -0.00747636563225 +atom -12.9307322131 0.525058551796 0.728011456903 H 0.105781040833 0.0 0.00766470653545 2.474313253e-05 0.00237591797661 +energy -381.611525444 +charge -0.0 +end diff --git a/examples/interface-LAMMPS/carbon-chain/nnp-predict/input.nn b/examples/interface-LAMMPS/carbon-chain/nnp-predict/input.nn new file mode 100644 index 0000000000..a53e0fa164 --- /dev/null +++ b/examples/interface-LAMMPS/carbon-chain/nnp-predict/input.nn @@ -0,0 +1,185 @@ +## ############################################################# +### This is the input file for RuNNer +### ############################################################# +### General remarks: +### - commands can be switched off by using the # character at the BEGINNING of the line +### - the input file can be structured by blank lines and comment lines +### - the order of the keywords is arbitrary +### - if keywords are missing, default values will be used and written to runner.out +### - if mandatory keywords or keyword options are missing, RuNNer will stop with an error message + +### THIS INPUT.NN IS AN EXAMPLE, IT IS NOT A REALISTIC CASE +### It contains only a subset of all keywords + +######################################################################################################################## +### general keywords +######################################################################################################################## +use_electrostatics +use_short_nn +nnp_gen 4 # nnp_type_gen --> nnp_gen +runner_mode 3 +parallel_mode 1 +number_of_elements 2 +elements C H +random_seed 10 +random_number_type 5 +remove_atom_energies +atom_energy H -0.458907306351869 +atom_energy C -37.748111931202914 +initial_hardness H 10.0 ## fixed_atomhardness--> initial_hardness +initial_hardness C 10.0 +fixed_gausswidth H 0.585815056466 +fixed_gausswidth C 1.379499971678 +energy_threshold 100.0d0 +bond_threshold 0.4d0 +ewald_prec 1.0e-6 # for optimal combination of ewald parameters +screen_electrostatics 4.8 8.0 +######################################################################################################################## +### NN structure of the electrostatic-range NN +######################################################################################################################## +global_hidden_layers_electrostatic 2 +global_nodes_electrostatic 15 15 +global_activation_electrostatic t t l +global_hidden_layers_short 2 +global_nodes_short 10 10 +global_activation_short t t l +## element_hidden_layers_electrostatic needs to take care !!! should check the output +######################################################################################################################## +### symmetry function generation ( mode 1): +######################################################################################################################## +test_fraction 0.1 + +######################################################################################################################## +### symmetry function definitions (all modes): +######################################################################################################################## +cutoff_type 2 + + +# radial H H +symfunction H 2 H 0.000000 0.000000 8.000000 +symfunction H 2 H 0.006000 0.000000 8.000000 +symfunction H 2 H 0.011000 0.000000 8.000000 +symfunction H 2 H 0.018000 0.000000 8.000000 +symfunction H 2 H 0.026000 0.000000 8.000000 +symfunction H 2 H 0.035000 0.000000 8.000000 + +#radial C H +symfunction C 2 H 0.000000 0.000000 8.000000 +symfunction C 2 H 0.013000 0.000000 8.000000 +symfunction C 2 H 0.029000 0.000000 8.000000 +symfunction C 2 H 0.054000 0.000000 8.000000 +symfunction C 2 H 0.093000 0.000000 8.000000 +symfunction C 2 H 0.161000 0.000000 8.000000 + +symfunction H 2 C 0.000000 0.000000 8.000000 +symfunction H 2 C 0.013000 0.000000 8.000000 +symfunction H 2 C 0.029000 0.000000 8.000000 +symfunction H 2 C 0.054000 0.000000 8.000000 +symfunction H 2 C 0.093000 0.000000 8.000000 +symfunction H 2 C 0.161000 0.000000 8.000000 + +# radial C C +symfunction C 2 C 0.000000 0.000000 8.000000 +symfunction C 2 C 0.010000 0.000000 8.000000 +symfunction C 2 C 0.023000 0.000000 8.000000 +symfunction C 2 C 0.041000 0.000000 8.000000 +symfunction C 2 C 0.065000 0.000000 8.000000 +symfunction C 2 C 0.103000 0.000000 8.000000 + + +# +# angular + +symfunction C 3 C C 0.0 1.0 1.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 C C 0.0 1.0 2.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 C C 0.0 1.0 4.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 C C 0.0 1.0 8.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 C C 0.0 -1.0 1.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 C C 0.0 -1.0 2.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 C C 0.0 -1.0 4.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 C C 0.0 -1.0 8.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff + +symfunction C 3 H H 0.0 1.0 1.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 H H 0.0 1.0 2.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 H H 0.0 1.0 4.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 H H 0.0 1.0 8.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 H H 0.0 -1.0 1.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 H H 0.0 -1.0 2.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 H H 0.0 -1.0 4.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 H H 0.0 -1.0 8.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff + +symfunction C 3 C H 0.0 1.0 1.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 C H 0.0 1.0 2.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 C H 0.0 1.0 4.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 C H 0.0 1.0 8.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 C H 0.0 -1.0 1.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 C H 0.0 -1.0 2.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 C H 0.0 -1.0 4.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 C H 0.0 -1.0 8.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff + + +symfunction H 3 C C 0.0 1.0 1.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction H 3 C C 0.0 1.0 2.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction H 3 C C 0.0 1.0 4.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction H 3 C C 0.0 1.0 8.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction H 3 C C 0.0 -1.0 1.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction H 3 C C 0.0 -1.0 2.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +#symfunction H 3 C C 0.0 -1.0 4.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +#symfunction H 3 C C 0.0 -1.0 8.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff + +symfunction H 3 H C 0.0 1.0 1.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction H 3 H C 0.0 1.0 2.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction H 3 H C 0.0 1.0 4.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction H 3 H C 0.0 1.0 8.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction H 3 H C 0.0 -1.0 1.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction H 3 H C 0.0 -1.0 2.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +#symfunction H 3 H C 0.0 -1.0 4.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +#symfunction H 3 H C 0.0 -1.0 8.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff + + +######################################################################################################################## +### fitting (mode 2):general inputs for electrostatic range AND electrostatic part: +######################################################################################################################## +epochs 10 +points_in_memory 500 +mix_all_points +scale_symmetry_functions +center_symmetry_functions +fitting_unit eV +######################################################################################################################## +### fitting options ( mode 2): electrostatic range part only: +######################################################################################################################## +optmode_short_energy 1 +optmode_short_force 1 +short_energy_error_threshold 0.8 +short_force_error_threshold 0.8 +kalman_lambda_charge 0.98000 +kalman_nue_charge 0.99870 +kalman_lambda_short 0.98000 +kalman_nue_short 0.99870 +#use_old_weights_electrostatic +#force_update_scaling -1.0d0 +#electrostatic_energy_group 1 +#electrostatic_energy_fraction 1.00 +#electrostatic_force_group 1 + +short_force_fraction 0.025 +use_short_forces +weights_min -1.0 +weights_max 1.0 +precondition_weights +repeated_energy_update +nguyen_widrow_weights_short +regularize_fit_param 0.00001 ## 4G cases L2 regularization +######################################################################################################################## +### output options for mode 2 (fitting): +######################################################################################################################## +write_trainpoints +write_trainforces +#write_traincharges +######################################################################################################################## +### output options for mode 3 (prediction): +######################################################################################################################## +calculate_forces +#calculate_stress + diff --git a/examples/interface-LAMMPS/carbon-chain/nnp-predict/nnatoms.out b/examples/interface-LAMMPS/carbon-chain/nnp-predict/nnatoms.out new file mode 100644 index 0000000000..1cd644f341 --- /dev/null +++ b/examples/interface-LAMMPS/carbon-chain/nnp-predict/nnatoms.out @@ -0,0 +1,28 @@ +################################################################################ +# Energy contributions calculated from NNP. +################################################################################ +# Col Name Description +################################################################################ +# 1 conf Configuration index (starting with 1). +# 2 index Atom index (starting with 1). +# 3 Z Nuclear charge of atom. +# 4 Qref Reference atomic charge. +# 5 Qnnp NNP atomic charge. +# 6 Eref_atom Reference atomic energy contribution. +# 7 Ennp_atom Atomic energy contribution (physical units, no mean or offset energy added). +############################################################################################################################# +# 1 2 3 4 5 6 7 +# conf index Z Qref Qnnp Eref_atom Ennp_atom +############################################################################################################################# + 1 1 6 -8.0236691666699996E-03 -5.4940777124785694E-04 0.0000000000000000E+00 -2.7252758438967251E-01 + 1 2 6 -8.5542791666700004E-03 1.7904667668415885E-04 0.0000000000000000E+00 -2.6201120067716605E-01 + 1 3 6 -9.8619091666699993E-03 4.6513304390162464E-04 0.0000000000000000E+00 -2.7103119771937922E-01 + 1 4 6 -1.0058389166700000E-02 -1.5490420833643749E-04 0.0000000000000000E+00 -2.7443374161969575E-01 + 1 5 6 -6.7201291666699999E-03 -7.4340409566865174E-04 0.0000000000000000E+00 -2.6477801879627783E-01 + 1 6 6 -4.1796691666700003E-03 -4.7104636803528180E-04 0.0000000000000000E+00 -2.6999315020905884E-01 + 1 7 6 -2.8382559166699999E-02 1.6513804305354068E-03 0.0000000000000000E+00 -2.0720891023683383E-01 + 1 8 6 -3.1433549166699999E-02 1.8820684196788993E-03 0.0000000000000000E+00 -2.0898842130478207E-01 + 1 9 6 -5.3990979166700002E-02 2.3219058330200496E-02 0.0000000000000000E+00 -1.7866769303892424E-01 + 1 10 6 -4.9556739166700003E-02 2.3619055165260732E-02 0.0000000000000000E+00 -1.7512355454164297E-01 + 1 11 1 1.0498083083300000E-01 -2.4351346706226538E-02 0.0000000000000000E+00 -4.3254848641240384E-01 + 1 12 1 1.0578104083300000E-01 -2.4745632916746550E-02 0.0000000000000000E+00 -4.3286876975432331E-01 diff --git a/examples/interface-LAMMPS/carbon-chain/nnp-predict/nnforces.out b/examples/interface-LAMMPS/carbon-chain/nnp-predict/nnforces.out new file mode 100644 index 0000000000..97f1e55226 --- /dev/null +++ b/examples/interface-LAMMPS/carbon-chain/nnp-predict/nnforces.out @@ -0,0 +1,29 @@ +################################################################################ +# Atomic force comparison (ordered by atom index). +################################################################################ +# Col Name Description +################################################################################ +# 1 conf Configuration index (starting with 1). +# 2 index Atom index (starting with 1). +# 3 fxRef Reference force in x direction. +# 4 fyRef Reference force in y direction. +# 5 fzRef Reference force in z direction. +# 6 fx Force in x direction. +# 7 fy Force in y direction. +# 8 fz Force in z direction. +########################################################################################################################################################################### +# 1 2 3 4 5 6 7 8 +# conf index fxRef fyRef fzRef fx fy fz +########################################################################################################################################################################### + 1 1 3.4792582635100003E-02 -1.1037355618200000E-03 1.7220508737600001E-02 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 + 1 2 -1.9091665014100000E-02 3.1912291105400002E-03 1.6684207468599999E-03 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 + 1 3 -2.1847043823600001E-02 -6.2854039981100002E-03 -1.7075637921100000E-02 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 + 1 4 -3.0168753405800001E-02 1.0647867817900000E-02 -4.5251859967799998E-03 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 + 1 5 2.6692476263300000E-03 -1.5631406378100001E-03 1.1596107954400000E-02 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 + 1 6 3.8029399306899997E-02 -1.2272279507000000E-02 -3.8501745632399998E-03 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 + 1 7 1.1435851018500000E-02 1.6888324748600001E-02 -1.4504200786199999E-02 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 + 1 8 -3.1321231230200003E-02 8.9730460475299992E-03 1.9693569436700000E-02 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 + 1 9 -2.0761670321400000E-02 -4.9135842553400004E-03 1.4173822701000000E-02 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 + 1 10 3.3079623398499999E-02 -7.2070527136200001E-03 -1.9296782653499999E-02 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 + 1 11 -4.4810467257099997E-03 -6.3800141834300002E-03 -7.4763656322500002E-03 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 + 1 12 7.6647065354499997E-03 2.4743132529999999E-05 2.3759179766099999E-03 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 diff --git a/examples/interface-LAMMPS/carbon-chain/nnp-predict/nnp-predict.log b/examples/interface-LAMMPS/carbon-chain/nnp-predict/nnp-predict.log new file mode 100644 index 0000000000..2354f1b7e2 --- /dev/null +++ b/examples/interface-LAMMPS/carbon-chain/nnp-predict/nnp-predict.log @@ -0,0 +1,644 @@ + +******************************************************************************* + + NNP LIBRARY v2.1.0-59-gcafccc5 + ------------------ + +Git branch : IF-nonperiodic +Git revision: cafccc53e8033fc4d9b917b4f6bbd9c8d017b613 + +******************************************************************************* + +*** SETUP: SETTINGS FILE ****************************************************** + +Settings file name: input.nn +Read 185 lines. +WARNING: Unknown keyword "bond_threshold" at line 34. +WARNING: Unknown keyword "calculate_forces" at line 183. +WARNING: Unknown keyword "energy_threshold" at line 33. +WARNING: Unknown keyword "ewald_prec" at line 35. +WARNING: Unknown keyword "fitting_unit" at line 148. +WARNING: Unknown keyword "initial_hardness" at line 29. +WARNING: Unknown keyword "initial_hardness" at line 30. +WARNING: Unknown keyword "kalman_lambda_charge" at line 156. +WARNING: Unknown keyword "kalman_nue_charge" at line 157. +WARNING: Unknown keyword "mix_all_points" at line 145. +WARNING: Unknown keyword "optmode_short_energy" at line 152. +WARNING: Unknown keyword "optmode_short_force" at line 153. +WARNING: Unknown keyword "points_in_memory" at line 144. +WARNING: Unknown keyword "random_number_type" at line 25. +WARNING: Unknown keyword "regularize_fit_param" at line 173. +WARNING: Unknown keyword "remove_atom_energies" at line 26. +WARNING: Unknown keyword "runner_mode" at line 20. +WARNING: Unknown keyword "screen_electrostatics" at line 36. +WARNING: Unknown keyword "use_electrostatics" at line 17. +WARNING: Unknown keyword "use_short_nn" at line 18. +WARNING: 20 problems detected (0 critical). +Found 113 lines with keywords. +This settings file defines a NNP with electrostatics and +non-local charge transfer (4G-HDNNP). +******************************************************************************* + +*** SETUP: NORMALIZATION ****************************************************** + +Data set normalization is not used. +******************************************************************************* + +*** SETUP: ELEMENT MAP ******************************************************** + +Number of element strings found: 2 +Element 0: H ( 1) +Element 1: C ( 6) +******************************************************************************* + +*** SETUP: ELEMENTS *********************************************************** + +Number of elements is consistent: 2 +Atomic energy offsets per element: +Element 0: -4.58907306E-01 +Element 1: -3.77481119E+01 +Energy offsets are automatically subtracted from reference energies. +Gaussian width of charge distribution per element: +Element 0: 5.85815056E-01 +Element 1: 1.37949997E+00 +******************************************************************************* + +*** SETUP: CUTOFF FUNCTIONS *************************************************** + +Parameter alpha for inner cutoff: 0.000000 +Inner cutoff = Symmetry function cutoff * alpha +Equal cutoff function type for all symmetry functions: +CutoffFunction::CT_TANHU (2) +f(r) = tanh^3(1 - r/rc) +******************************************************************************* + +*** SETUP: SYMMETRY FUNCTIONS ************************************************* + +Abbreviations: +-------------- +ind .... Symmetry function index. +ec ..... Central atom element. +tp ..... Symmetry function type. +sbtp ... Symmetry function subtype (e.g. cutoff type). +e1 ..... Neighbor 1 element. +e2 ..... Neighbor 2 element. +eta .... Gaussian width eta. +rs/rl... Shift distance of Gaussian or left cutoff radius for polynomial. +angl.... Left cutoff angle for polynomial. +angr.... Right cutoff angle for polynomial. +la ..... Angle prefactor lambda. +zeta ... Angle term exponent zeta. +rc ..... Cutoff radius / right cutoff radius for polynomial. +a ...... Free parameter alpha (e.g. cutoff alpha). +ln ..... Line number in settings file. + +Short range atomic symmetry functions element H : +------------------------------------------------------------------------------------------------- + ind ec tp sbtp e1 e2 eta rs/rl rc angl angr la zeta a ln +------------------------------------------------------------------------------------------------- + 1 H 2 ct2 H 0.000E+00 0.000E+00 8.000E+00 0.00 59 + 2 H 2 ct2 C 0.000E+00 0.000E+00 8.000E+00 0.00 74 + 3 H 2 ct2 H 6.000E-03 0.000E+00 8.000E+00 0.00 60 + 4 H 2 ct2 H 1.100E-02 0.000E+00 8.000E+00 0.00 61 + 5 H 2 ct2 C 1.300E-02 0.000E+00 8.000E+00 0.00 75 + 6 H 2 ct2 H 1.800E-02 0.000E+00 8.000E+00 0.00 62 + 7 H 2 ct2 H 2.600E-02 0.000E+00 8.000E+00 0.00 63 + 8 H 2 ct2 C 2.900E-02 0.000E+00 8.000E+00 0.00 76 + 9 H 2 ct2 H 3.500E-02 0.000E+00 8.000E+00 0.00 64 + 10 H 2 ct2 C 5.400E-02 0.000E+00 8.000E+00 0.00 77 + 11 H 2 ct2 C 9.300E-02 0.000E+00 8.000E+00 0.00 78 + 12 H 2 ct2 C 1.610E-01 0.000E+00 8.000E+00 0.00 79 + 13 H 3 ct2 H C 0.000E+00 0.000E+00 8.000E+00 -1 1.0 0.00 134 + 14 H 3 ct2 C C 0.000E+00 0.000E+00 8.000E+00 -1 1.0 0.00 125 + 15 H 3 ct2 H C 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 130 + 16 H 3 ct2 C C 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 121 + 17 H 3 ct2 H C 0.000E+00 0.000E+00 8.000E+00 -1 2.0 0.00 135 + 18 H 3 ct2 C C 0.000E+00 0.000E+00 8.000E+00 -1 2.0 0.00 126 + 19 H 3 ct2 H C 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 131 + 20 H 3 ct2 C C 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 122 + 21 H 3 ct2 H C 0.000E+00 0.000E+00 8.000E+00 1 4.0 0.00 132 + 22 H 3 ct2 C C 0.000E+00 0.000E+00 8.000E+00 1 4.0 0.00 123 + 23 H 3 ct2 H C 0.000E+00 0.000E+00 8.000E+00 1 8.0 0.00 133 + 24 H 3 ct2 C C 0.000E+00 0.000E+00 8.000E+00 1 8.0 0.00 124 +------------------------------------------------------------------------------------------------- +Short range atomic symmetry functions element C : +------------------------------------------------------------------------------------------------- + ind ec tp sbtp e1 e2 eta rs/rl rc angl angr la zeta a ln +------------------------------------------------------------------------------------------------- + 1 C 2 ct2 H 0.000E+00 0.000E+00 8.000E+00 0.00 67 + 2 C 2 ct2 C 0.000E+00 0.000E+00 8.000E+00 0.00 82 + 3 C 2 ct2 C 1.000E-02 0.000E+00 8.000E+00 0.00 83 + 4 C 2 ct2 H 1.300E-02 0.000E+00 8.000E+00 0.00 68 + 5 C 2 ct2 C 2.300E-02 0.000E+00 8.000E+00 0.00 84 + 6 C 2 ct2 H 2.900E-02 0.000E+00 8.000E+00 0.00 69 + 7 C 2 ct2 C 4.100E-02 0.000E+00 8.000E+00 0.00 85 + 8 C 2 ct2 H 5.400E-02 0.000E+00 8.000E+00 0.00 70 + 9 C 2 ct2 C 6.500E-02 0.000E+00 8.000E+00 0.00 86 + 10 C 2 ct2 H 9.300E-02 0.000E+00 8.000E+00 0.00 71 + 11 C 2 ct2 C 1.030E-01 0.000E+00 8.000E+00 0.00 87 + 12 C 2 ct2 H 1.610E-01 0.000E+00 8.000E+00 0.00 72 + 13 C 3 ct2 H H 0.000E+00 0.000E+00 8.000E+00 -1 1.0 0.00 106 + 14 C 3 ct2 H C 0.000E+00 0.000E+00 8.000E+00 -1 1.0 0.00 115 + 15 C 3 ct2 C C 0.000E+00 0.000E+00 8.000E+00 -1 1.0 0.00 97 + 16 C 3 ct2 H H 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 102 + 17 C 3 ct2 H C 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 111 + 18 C 3 ct2 C C 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 93 + 19 C 3 ct2 H H 0.000E+00 0.000E+00 8.000E+00 -1 2.0 0.00 107 + 20 C 3 ct2 H C 0.000E+00 0.000E+00 8.000E+00 -1 2.0 0.00 116 + 21 C 3 ct2 C C 0.000E+00 0.000E+00 8.000E+00 -1 2.0 0.00 98 + 22 C 3 ct2 H H 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 103 + 23 C 3 ct2 H C 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 112 + 24 C 3 ct2 C C 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 94 + 25 C 3 ct2 H H 0.000E+00 0.000E+00 8.000E+00 -1 4.0 0.00 108 + 26 C 3 ct2 H C 0.000E+00 0.000E+00 8.000E+00 -1 4.0 0.00 117 + 27 C 3 ct2 C C 0.000E+00 0.000E+00 8.000E+00 -1 4.0 0.00 99 + 28 C 3 ct2 H H 0.000E+00 0.000E+00 8.000E+00 1 4.0 0.00 104 + 29 C 3 ct2 H C 0.000E+00 0.000E+00 8.000E+00 1 4.0 0.00 113 + 30 C 3 ct2 C C 0.000E+00 0.000E+00 8.000E+00 1 4.0 0.00 95 + 31 C 3 ct2 H H 0.000E+00 0.000E+00 8.000E+00 -1 8.0 0.00 109 + 32 C 3 ct2 H C 0.000E+00 0.000E+00 8.000E+00 -1 8.0 0.00 118 + 33 C 3 ct2 C C 0.000E+00 0.000E+00 8.000E+00 -1 8.0 0.00 100 + 34 C 3 ct2 H H 0.000E+00 0.000E+00 8.000E+00 1 8.0 0.00 105 + 35 C 3 ct2 H C 0.000E+00 0.000E+00 8.000E+00 1 8.0 0.00 114 + 36 C 3 ct2 C C 0.000E+00 0.000E+00 8.000E+00 1 8.0 0.00 96 +------------------------------------------------------------------------------------------------- +Minimum cutoff radius for element H: 8.000000 +Minimum cutoff radius for element C: 8.000000 +Maximum cutoff radius (global) : 8.000000 +******************************************************************************* + +*** SETUP: SYMMETRY FUNCTION MEMORY ******************************************* + +Symmetry function derivatives memory table for element H : +------------------------------------------------------------------------------- +Relevant symmetry functions for neighbors with element: +- H: 12 of 24 ( 50.0 ) +- C: 18 of 24 ( 75.0 ) +------------------------------------------------------------------------------- +Symmetry function derivatives memory table for element C : +------------------------------------------------------------------------------- +Relevant symmetry functions for neighbors with element: +- H: 22 of 36 ( 61.1 ) +- C: 22 of 36 ( 61.1 ) +------------------------------------------------------------------------------- +******************************************************************************* + +*** SETUP: SYMMETRY FUNCTION CACHE ******************************************** + +Element H: in total 4 caches, used 15.00 times on average. +Element C: in total 4 caches, used 22.00 times on average. +******************************************************************************* + +*** SETUP: SYMMETRY FUNCTION GROUPS ******************************************* + +Abbreviations: +-------------- +ind .... Symmetry function index. +ec ..... Central atom element. +tp ..... Symmetry function type. +sbtp ... Symmetry function subtype (e.g. cutoff type). +e1 ..... Neighbor 1 element. +e2 ..... Neighbor 2 element. +eta .... Gaussian width eta. +rs/rl... Shift distance of Gaussian or left cutoff radius for polynomial. +angl.... Left cutoff angle for polynomial. +angr.... Right cutoff angle for polynomial. +la ..... Angle prefactor lambda. +zeta ... Angle term exponent zeta. +rc ..... Cutoff radius / right cutoff radius for polynomial. +a ...... Free parameter alpha (e.g. cutoff alpha). +ln ..... Line number in settings file. +mi ..... Member index. +sfi .... Symmetry function index. +e ...... Recalculate exponential term. + +Short range atomic symmetry function groups element H : +---------------------------------------------------------------------------------------------------------- + ind ec tp sbtp e1 e2 eta rs/rl rc angl angr la zeta a ln mi sfi e +---------------------------------------------------------------------------------------------------------- + 1 H 2 ct2 H * * 8.000E+00 0.00 * * * + - - - - - 0.000E+00 0.000E+00 - - 59 1 1 + - - - - - 6.000E-03 0.000E+00 - - 60 2 3 + - - - - - 1.100E-02 0.000E+00 - - 61 3 4 + - - - - - 1.800E-02 0.000E+00 - - 62 4 6 + - - - - - 2.600E-02 0.000E+00 - - 63 5 7 + - - - - - 3.500E-02 0.000E+00 - - 64 6 9 + 2 H 2 ct2 C * * 8.000E+00 0.00 * * * + - - - - - 0.000E+00 0.000E+00 - - 74 1 2 + - - - - - 1.300E-02 0.000E+00 - - 75 2 5 + - - - - - 2.900E-02 0.000E+00 - - 76 3 8 + - - - - - 5.400E-02 0.000E+00 - - 77 4 10 + - - - - - 9.300E-02 0.000E+00 - - 78 5 11 + - - - - - 1.610E-01 0.000E+00 - - 79 6 12 + 3 H 3 ct2 H C * * 8.000E+00 * * 0.00 * * * * + - - - - - - 0.000E+00 0.000E+00 - -1 1.0 - 134 1 13 1 + - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 130 2 15 0 + - - - - - - 0.000E+00 0.000E+00 - -1 2.0 - 135 3 17 0 + - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 131 4 19 0 + - - - - - - 0.000E+00 0.000E+00 - 1 4.0 - 132 5 21 0 + - - - - - - 0.000E+00 0.000E+00 - 1 8.0 - 133 6 23 0 + 4 H 3 ct2 C C * * 8.000E+00 * * 0.00 * * * * + - - - - - - 0.000E+00 0.000E+00 - -1 1.0 - 125 1 14 1 + - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 121 2 16 0 + - - - - - - 0.000E+00 0.000E+00 - -1 2.0 - 126 3 18 0 + - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 122 4 20 0 + - - - - - - 0.000E+00 0.000E+00 - 1 4.0 - 123 5 22 0 + - - - - - - 0.000E+00 0.000E+00 - 1 8.0 - 124 6 24 0 +---------------------------------------------------------------------------------------------------------- +Short range atomic symmetry function groups element C : +---------------------------------------------------------------------------------------------------------- + ind ec tp sbtp e1 e2 eta rs/rl rc angl angr la zeta a ln mi sfi e +---------------------------------------------------------------------------------------------------------- + 1 C 2 ct2 H * * 8.000E+00 0.00 * * * + - - - - - 0.000E+00 0.000E+00 - - 67 1 1 + - - - - - 1.300E-02 0.000E+00 - - 68 2 4 + - - - - - 2.900E-02 0.000E+00 - - 69 3 6 + - - - - - 5.400E-02 0.000E+00 - - 70 4 8 + - - - - - 9.300E-02 0.000E+00 - - 71 5 10 + - - - - - 1.610E-01 0.000E+00 - - 72 6 12 + 2 C 2 ct2 C * * 8.000E+00 0.00 * * * + - - - - - 0.000E+00 0.000E+00 - - 82 1 2 + - - - - - 1.000E-02 0.000E+00 - - 83 2 3 + - - - - - 2.300E-02 0.000E+00 - - 84 3 5 + - - - - - 4.100E-02 0.000E+00 - - 85 4 7 + - - - - - 6.500E-02 0.000E+00 - - 86 5 9 + - - - - - 1.030E-01 0.000E+00 - - 87 6 11 + 3 C 3 ct2 H H * * 8.000E+00 * * 0.00 * * * * + - - - - - - 0.000E+00 0.000E+00 - -1 1.0 - 106 1 13 1 + - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 102 2 16 0 + - - - - - - 0.000E+00 0.000E+00 - -1 2.0 - 107 3 19 0 + - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 103 4 22 0 + - - - - - - 0.000E+00 0.000E+00 - -1 4.0 - 108 5 25 0 + - - - - - - 0.000E+00 0.000E+00 - 1 4.0 - 104 6 28 0 + - - - - - - 0.000E+00 0.000E+00 - -1 8.0 - 109 7 31 0 + - - - - - - 0.000E+00 0.000E+00 - 1 8.0 - 105 8 34 0 + 4 C 3 ct2 H C * * 8.000E+00 * * 0.00 * * * * + - - - - - - 0.000E+00 0.000E+00 - -1 1.0 - 115 1 14 1 + - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 111 2 17 0 + - - - - - - 0.000E+00 0.000E+00 - -1 2.0 - 116 3 20 0 + - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 112 4 23 0 + - - - - - - 0.000E+00 0.000E+00 - -1 4.0 - 117 5 26 0 + - - - - - - 0.000E+00 0.000E+00 - 1 4.0 - 113 6 29 0 + - - - - - - 0.000E+00 0.000E+00 - -1 8.0 - 118 7 32 0 + - - - - - - 0.000E+00 0.000E+00 - 1 8.0 - 114 8 35 0 + 5 C 3 ct2 C C * * 8.000E+00 * * 0.00 * * * * + - - - - - - 0.000E+00 0.000E+00 - -1 1.0 - 97 1 15 1 + - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 93 2 18 0 + - - - - - - 0.000E+00 0.000E+00 - -1 2.0 - 98 3 21 0 + - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 94 4 24 0 + - - - - - - 0.000E+00 0.000E+00 - -1 4.0 - 99 5 27 0 + - - - - - - 0.000E+00 0.000E+00 - 1 4.0 - 95 6 30 0 + - - - - - - 0.000E+00 0.000E+00 - -1 8.0 - 100 7 33 0 + - - - - - - 0.000E+00 0.000E+00 - 1 8.0 - 96 8 36 0 +---------------------------------------------------------------------------------------------------------- +******************************************************************************* + +*** SETUP: NEURAL NETWORKS **************************************************** + +Normalize neurons (all elements): 0 +------------------------------------------------------------------------------- +Atomic electronegativity NN for element H : +Number of weights : 600 +Number of biases : 31 +Number of connections: 631 +Architecture 24 15 15 1 +------------------------------------------------------------------------------- + 1 G t t l + 2 G t t + 3 G t t + 4 G t t + 5 G t t + 6 G t t + 7 G t t + 8 G t t + 9 G t t + 10 G t t + 11 G t t + 12 G t t + 13 G t t + 14 G t t + 15 G t t + 16 G + 17 G + 18 G + 19 G + 20 G + 21 G + 22 G + 23 G + 24 G +------------------------------------------------------------------------------- +Atomic electronegativity NN for element C : +Number of weights : 780 +Number of biases : 31 +Number of connections: 811 +Architecture 36 15 15 1 +------------------------------------------------------------------------------- + 1 G t t l + 2 G t t + 3 G t t + 4 G t t + 5 G t t + 6 G t t + 7 G t t + 8 G t t + 9 G t t + 10 G t t + 11 G t t + 12 G t t + 13 G t t + 14 G t t + 15 G t t + 16 G + 17 G + 18 G + 19 G + 20 G + 21 G + 22 G + 23 G + 24 G + 25 G + 26 G + 27 G + 28 G + 29 G + 30 G + 31 G + 32 G + 33 G + 34 G + 35 G + 36 G +------------------------------------------------------------------------------- +Atomic short range NN for element H : +Number of weights : 360 +Number of biases : 21 +Number of connections: 381 +Architecture 25 10 10 1 +------------------------------------------------------------------------------- + 1 G t t l + 2 G t t + 3 G t t + 4 G t t + 5 G t t + 6 G t t + 7 G t t + 8 G t t + 9 G t t + 10 G t t + 11 G + 12 G + 13 G + 14 G + 15 G + 16 G + 17 G + 18 G + 19 G + 20 G + 21 G + 22 G + 23 G + 24 G + 25 G +------------------------------------------------------------------------------- +Atomic short range NN for element C : +Number of weights : 480 +Number of biases : 21 +Number of connections: 501 +Architecture 37 10 10 1 +------------------------------------------------------------------------------- + 1 G t t l + 2 G t t + 3 G t t + 4 G t t + 5 G t t + 6 G t t + 7 G t t + 8 G t t + 9 G t t + 10 G t t + 11 G + 12 G + 13 G + 14 G + 15 G + 16 G + 17 G + 18 G + 19 G + 20 G + 21 G + 22 G + 23 G + 24 G + 25 G + 26 G + 27 G + 28 G + 29 G + 30 G + 31 G + 32 G + 33 G + 34 G + 35 G + 36 G + 37 G +------------------------------------------------------------------------------- +******************************************************************************* + +*** SETUP: SYMMETRY FUNCTION SCALING ****************************************** + +Equal scaling type for all symmetry functions: +Scaling type::ST_SCALECENTER (3) +Gs = Smin + (Smax - Smin) * (G - Gmean) / (Gmax - Gmin) +WARNING: Keyword "scale_min_short" not found. + Default value for Smin = 0.0. +WARNING: Keyword "scale_max_short" not found. + Default value for Smax = 1.0. +Smin = 0.000000 +Smax = 1.000000 +Symmetry function scaling statistics from file: scaling.data +------------------------------------------------------------------------------- + +Abbreviations: +-------------- +ind ..... Symmetry function index. +min ..... Minimum symmetry function value. +max ..... Maximum symmetry function value. +mean .... Mean symmetry function value. +sigma ... Standard deviation of symmetry function values. +sf ...... Scaling factor for derivatives. +Smin .... Desired minimum scaled symmetry function value. +Smax .... Desired maximum scaled symmetry function value. +t ....... Scaling type. + +Scaling data for symmetry functions element H : +------------------------------------------------------------------------------- + ind min max mean sigma sf Smin Smax t +------------------------------------------------------------------------------- + 1 0.00E+00 1.68E-01 5.14E-02 0.00E+00 5.94E+00 0.00 1.00 3 + 2 3.04E-01 4.17E-01 3.46E-01 0.00E+00 8.85E+00 0.00 1.00 3 + 3 0.00E+00 1.59E-01 4.77E-02 0.00E+00 6.27E+00 0.00 1.00 3 + 4 0.00E+00 1.52E-01 4.48E-02 0.00E+00 6.56E+00 0.00 1.00 3 + 5 2.70E-01 3.77E-01 3.12E-01 0.00E+00 9.35E+00 0.00 1.00 3 + 6 0.00E+00 1.43E-01 4.10E-02 0.00E+00 7.00E+00 0.00 1.00 3 + 7 0.00E+00 1.33E-01 3.71E-02 0.00E+00 7.53E+00 0.00 1.00 3 + 8 2.36E-01 3.37E-01 2.78E-01 0.00E+00 9.97E+00 0.00 1.00 3 + 9 0.00E+00 1.22E-01 3.31E-02 0.00E+00 8.18E+00 0.00 1.00 3 + 10 1.94E-01 2.86E-01 2.36E-01 0.00E+00 1.09E+01 0.00 1.00 3 + 11 1.46E-01 2.31E-01 1.88E-01 0.00E+00 1.18E+01 0.00 1.00 3 + 12 9.43E-02 1.67E-01 1.33E-01 0.00E+00 1.37E+01 0.00 1.00 3 + 13 0.00E+00 3.94E-03 7.66E-04 0.00E+00 2.54E+02 0.00 1.00 3 + 14 0.00E+00 2.18E-03 3.95E-04 0.00E+00 4.59E+02 0.00 1.00 3 + 15 0.00E+00 2.26E-02 6.69E-03 0.00E+00 4.42E+01 0.00 1.00 3 + 16 6.80E-03 1.48E-02 9.85E-03 0.00E+00 1.25E+02 0.00 1.00 3 + 17 0.00E+00 7.54E-04 1.18E-04 0.00E+00 1.33E+03 0.00 1.00 3 + 18 0.00E+00 3.07E-04 3.12E-05 0.00E+00 3.26E+03 0.00 1.00 3 + 19 0.00E+00 2.02E-02 6.04E-03 0.00E+00 4.96E+01 0.00 1.00 3 + 20 6.45E-03 1.30E-02 9.49E-03 0.00E+00 1.53E+02 0.00 1.00 3 + 21 0.00E+00 1.67E-02 5.00E-03 0.00E+00 5.97E+01 0.00 1.00 3 + 22 5.80E-03 1.11E-02 8.84E-03 0.00E+00 1.88E+02 0.00 1.00 3 + 23 0.00E+00 1.27E-02 3.57E-03 0.00E+00 7.90E+01 0.00 1.00 3 + 24 4.42E-03 1.10E-02 7.82E-03 0.00E+00 1.51E+02 0.00 1.00 3 +------------------------------------------------------------------------------- +Scaling data for symmetry functions element C : +------------------------------------------------------------------------------- + ind min max mean sigma sf Smin Smax t +------------------------------------------------------------------------------- + 1 0.00E+00 5.28E-01 8.65E-02 0.00E+00 1.89E+00 0.00 1.00 3 + 2 2.44E-01 5.76E-01 4.78E-01 0.00E+00 3.00E+00 0.00 1.00 3 + 3 2.20E-01 5.27E-01 4.38E-01 0.00E+00 3.26E+00 0.00 1.00 3 + 4 0.00E+00 5.04E-01 7.81E-02 0.00E+00 1.99E+00 0.00 1.00 3 + 5 1.95E-01 4.73E-01 3.93E-01 0.00E+00 3.59E+00 0.00 1.00 3 + 6 0.00E+00 4.75E-01 6.95E-02 0.00E+00 2.11E+00 0.00 1.00 3 + 7 1.66E-01 4.12E-01 3.41E-01 0.00E+00 4.07E+00 0.00 1.00 3 + 8 0.00E+00 4.33E-01 5.90E-02 0.00E+00 2.31E+00 0.00 1.00 3 + 9 1.36E-01 3.48E-01 2.86E-01 0.00E+00 4.72E+00 0.00 1.00 3 + 10 0.00E+00 3.76E-01 4.70E-02 0.00E+00 2.66E+00 0.00 1.00 3 + 11 1.02E-01 2.73E-01 2.22E-01 0.00E+00 5.83E+00 0.00 1.00 3 + 12 0.00E+00 2.93E-01 3.33E-02 0.00E+00 3.41E+00 0.00 1.00 3 + 13 0.00E+00 1.53E-02 6.08E-04 0.00E+00 6.55E+01 0.00 1.00 3 + 14 0.00E+00 2.04E-02 2.32E-03 0.00E+00 4.91E+01 0.00 1.00 3 + 15 0.00E+00 6.66E-03 3.99E-03 0.00E+00 1.50E+02 0.00 1.00 3 + 16 0.00E+00 9.28E-03 3.24E-04 0.00E+00 1.08E+02 0.00 1.00 3 + 17 0.00E+00 2.50E-02 2.80E-03 0.00E+00 4.00E+01 0.00 1.00 3 + 18 3.52E-03 1.25E-02 8.03E-03 0.00E+00 1.11E+02 0.00 1.00 3 + 19 0.00E+00 1.19E-02 4.30E-04 0.00E+00 8.39E+01 0.00 1.00 3 + 20 0.00E+00 1.56E-02 2.02E-03 0.00E+00 6.43E+01 0.00 1.00 3 + 21 0.00E+00 6.52E-03 3.94E-03 0.00E+00 1.53E+02 0.00 1.00 3 + 22 0.00E+00 3.82E-03 1.46E-04 0.00E+00 2.62E+02 0.00 1.00 3 + 23 0.00E+00 2.34E-02 2.50E-03 0.00E+00 4.27E+01 0.00 1.00 3 + 24 3.51E-03 1.24E-02 7.98E-03 0.00E+00 1.12E+02 0.00 1.00 3 + 25 0.00E+00 8.68E-03 2.29E-04 0.00E+00 1.15E+02 0.00 1.00 3 + 26 0.00E+00 1.07E-02 1.70E-03 0.00E+00 9.33E+01 0.00 1.00 3 + 27 0.00E+00 6.38E-03 3.88E-03 0.00E+00 1.57E+02 0.00 1.00 3 + 28 0.00E+00 1.76E-03 6.00E-05 0.00E+00 5.69E+02 0.00 1.00 3 + 29 0.00E+00 2.11E-02 2.32E-03 0.00E+00 4.74E+01 0.00 1.00 3 + 30 3.50E-03 1.23E-02 7.95E-03 0.00E+00 1.13E+02 0.00 1.00 3 + 31 0.00E+00 4.70E-03 6.92E-05 0.00E+00 2.13E+02 0.00 1.00 3 + 32 0.00E+00 1.07E-02 1.36E-03 0.00E+00 9.34E+01 0.00 1.00 3 + 33 0.00E+00 6.34E-03 3.76E-03 0.00E+00 1.58E+02 0.00 1.00 3 + 34 0.00E+00 9.43E-04 2.30E-05 0.00E+00 1.06E+03 0.00 1.00 3 + 35 0.00E+00 1.71E-02 2.11E-03 0.00E+00 5.84E+01 0.00 1.00 3 + 36 3.48E-03 1.22E-02 7.88E-03 0.00E+00 1.15E+02 0.00 1.00 3 +------------------------------------------------------------------------------- +******************************************************************************* + +*** SETUP: NEURAL NETWORK WEIGHTS ********************************************* + +Electronegativity weight file name format: weightse.%03zu.data +Setting weights for element H from file: weightse.001.data +Setting weights for element C from file: weightse.006.data +Short range weight file name format: weights.%03zu.data +Setting weights for element H from file: weights.001.data +Setting weights for element C from file: weights.006.data +******************************************************************************* + +*** SETUP: ATOMIC HARDNESS **************************************************** + +Atomic hardness file name format: hardness.%03zu.data +Atomic hardness for element H from file hardness.001.data: 8.89533120E-03 +Atomic hardness for element C from file hardness.006.data: 6.61189426E-02 +******************************************************************************* + +*** SETUP: SYMMETRY FUNCTION STATISTICS *************************************** + +Equal symmetry function statistics for all elements. +Collect min/max/mean/sigma : 0 +Collect extrapolation warnings : 0 +Write extrapolation warnings immediately to stderr: 1 +Halt on any extrapolation warning : 0 +******************************************************************************* + +*** PREDICTION **************************************************************** + +Reading structure file... +Structure contains 12 atoms (2 elements). +Calculating NNP prediction... +Atom 0 ( C) chi: -1.50037876E-01 +Atom 1 ( C) chi: -1.49461645E-01 +Atom 2 ( C) chi: -1.49033407E-01 +Atom 3 ( C) chi: -1.49337351E-01 +Atom 4 ( C) chi: -1.48516909E-01 +Atom 5 ( C) chi: -1.48569008E-01 +Atom 6 ( C) chi: -1.46830562E-01 +Atom 7 ( C) chi: -1.46678106E-01 +Atom 8 ( C) chi: -1.60724572E-01 +Atom 9 ( C) chi: -1.62293124E-01 +Atom 10 ( H) chi: -2.25977980E-01 +Atom 11 ( H) chi: -2.28364821E-01 +ammmmmmmSolve relative error: 8.37171570E-16 +Atom 0 ( C) q: -5.49407771E-04 +Atom 1 ( C) q: 1.79046677E-04 +Atom 2 ( C) q: 4.65133044E-04 +Atom 3 ( C) q: -1.54904208E-04 +Atom 4 ( C) q: -7.43404096E-04 +Atom 5 ( C) q: -4.71046368E-04 +Atom 6 ( C) q: 1.65138043E-03 +Atom 7 ( C) q: 1.88206842E-03 +Atom 8 ( C) q: 2.32190583E-02 +Atom 9 ( C) q: 2.36190552E-02 +Atom 10 ( H) q: -2.43513467E-02 +Atom 11 ( H) q: -2.47456329E-02 +Total charge: 0.00000000E+00 (ref: -0.00000000E+00) +Electrostatic energy: -1.63008017E-03 +Atom 0 ( C) energy: -2.72527584E-01 +Atom 1 ( C) energy: -2.62011201E-01 +Atom 2 ( C) energy: -2.71031198E-01 +Atom 3 ( C) energy: -2.74433742E-01 +Atom 4 ( C) energy: -2.64778019E-01 +Atom 5 ( C) energy: -2.69993150E-01 +Atom 6 ( C) energy: -2.07208910E-01 +Atom 7 ( C) energy: -2.08988421E-01 +Atom 8 ( C) energy: -1.78667693E-01 +Atom 9 ( C) energy: -1.75123555E-01 +Atom 10 ( H) energy: -4.32548486E-01 +Atom 11 ( H) energy: -4.32868770E-01 + +------------------------------------------------------------------------------- +NNP energy: -3.81650745E+02 + +NNP forces: + 1 C 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 2 C 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 3 C 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 4 C 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 5 C 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 6 C 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 7 C 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 8 C 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 9 C 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 10 C 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 11 H 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 12 H 0.00000000E+00 0.00000000E+00 0.00000000E+00 +------------------------------------------------------------------------------- +Writing output files... + - energy.out + - nnatoms.out + - nnforces.out +Writing structure with NNP prediction to "output.data". +Finished. +******************************************************************************* diff --git a/examples/interface-LAMMPS/carbon-chain/nnp-predict/output.data b/examples/interface-LAMMPS/carbon-chain/nnp-predict/output.data new file mode 100644 index 0000000000..2e13fe1364 --- /dev/null +++ b/examples/interface-LAMMPS/carbon-chain/nnp-predict/output.data @@ -0,0 +1,17 @@ +begin +comment +atom 1.1728409548600001E+00 -1.7250422268400001E-01 -6.6744851686499995E-01 C -5.4940777124785694E-04 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 +atom -1.1595434821999999E+00 -3.5064100044500002E-01 -4.6759810719400002E-01 C 1.7904667668415885E-04 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 +atom 3.7259405496900002E+00 -8.3797517909699998E-02 -2.2977716867299999E-01 C 4.6513304390162464E-04 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 +atom -3.6914698311600000E+00 -3.3417264316700002E-01 -2.1088223314999999E-01 C -1.5490420833643749E-04 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 +atom 6.0775858677099999E+00 -1.6674522604200001E-01 -1.4502403522800000E-01 C -7.4340409566865174E-04 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 +atom -6.0680978936700001E+00 -2.5373350848899999E-03 -7.0535761072400005E-02 C -4.7104636803528180E-04 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 +atom 8.5916435346399993E+00 -8.0691507583099994E-02 4.0223683161899998E-01 C 1.6513804305354068E-03 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 +atom -8.6089256457300003E+00 1.1719224535400000E-01 9.8285177790399997E-02 C 1.8820684196788993E-03 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 +atom 1.0870540581500000E+01 5.1581338865000004E-01 4.3582652209299999E-01 C 2.3219058330200496E-02 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 +atom -1.0887958110400000E+01 4.1180782131900001E-01 6.9494856534200000E-01 C 2.3619055165260732E-02 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 +atom 1.2661965991000001E+01 1.1950244671400001E+00 1.1691448208999999E+00 H -2.4351346706226538E-02 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 +atom -1.2930732213100001E+01 5.2505855179600003E-01 7.2801145690299995E-01 H -2.4745632916746550E-02 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 +energy -3.8165074473359914E+02 +charge 0.0000000000000000E+00 +end diff --git a/examples/interface-LAMMPS/carbon-chain/nnp-predict/scaling.data b/examples/interface-LAMMPS/carbon-chain/nnp-predict/scaling.data new file mode 100644 index 0000000000..58924a796e --- /dev/null +++ b/examples/interface-LAMMPS/carbon-chain/nnp-predict/scaling.data @@ -0,0 +1,61 @@ + 1 1 0.000000000 0.168474325 0.051436597 + 1 2 0.304058579 0.417104776 0.345915594 + 1 3 0.000000000 0.159465228 0.047693255 + 1 4 0.000000000 0.152326768 0.044784312 + 1 5 0.270367239 0.377289298 0.312242885 + 1 6 0.000000000 0.142866546 0.041009575 + 1 7 0.000000000 0.132772126 0.037086368 + 1 8 0.236241291 0.336573119 0.278003131 + 1 9 0.000000000 0.122265892 0.033122717 + 1 10 0.194043783 0.286076543 0.235857711 + 1 11 0.146413959 0.230979612 0.188000406 + 1 12 0.094328785 0.167444236 0.133300930 + 1 13 0.000000000 0.003940598 0.000766277 + 1 14 0.000000000 0.002179848 0.000395242 + 1 15 0.000000000 0.022615147 0.006688070 + 1 16 0.006799063 0.014786064 0.009854503 + 1 17 0.000000000 0.000754211 0.000118471 + 1 18 0.000000000 0.000307111 0.000031177 + 1 19 0.000000000 0.020171446 0.006040265 + 1 20 0.006447566 0.012997039 0.009490438 + 1 21 0.000000000 0.016749223 0.005002441 + 1 22 0.005799086 0.011113091 0.008844953 + 1 23 0.000000000 0.012662314 0.003565243 + 1 24 0.004417978 0.011019545 0.007821957 + 2 1 0.000000000 0.528085920 0.086499956 + 2 2 0.243551003 0.576397651 0.478191952 + 2 3 0.220486953 0.527469369 0.437635603 + 2 4 0.000000000 0.503534550 0.078079729 + 2 5 0.195097154 0.473305655 0.392510705 + 2 6 0.000000000 0.474879557 0.069517706 + 2 7 0.166254512 0.411783730 0.340934855 + 2 8 0.000000000 0.433337270 0.058978785 + 2 9 0.136220939 0.347964660 0.286400724 + 2 10 0.000000000 0.375671652 0.047011546 + 2 11 0.101581283 0.273092311 0.221977741 + 2 12 0.000000000 0.292877983 0.033333347 + 2 13 0.000000000 0.015267809 0.000607918 + 2 14 0.000000000 0.020367325 0.002323101 + 2 15 0.000000000 0.006658033 0.003990472 + 2 16 0.000000000 0.009284484 0.000324103 + 2 17 0.000000000 0.024985840 0.002803020 + 2 18 0.003522361 0.012523471 0.008029970 + 2 19 0.000000000 0.011921850 0.000429967 + 2 20 0.000000000 0.015558424 0.002023934 + 2 21 0.000000000 0.006518589 0.003941639 + 2 22 0.000000000 0.003823383 0.000146152 + 2 23 0.000000000 0.023446294 0.002503853 + 2 24 0.003512986 0.012433317 0.007981137 + 2 25 0.000000000 0.008678726 0.000229107 + 2 26 0.000000000 0.010714201 0.001695750 + 2 27 0.000000000 0.006384431 0.003878387 + 2 28 0.000000000 0.001758371 0.000060041 + 2 29 0.000000000 0.021095757 0.002319082 + 2 30 0.003504699 0.012339772 0.007947861 + 2 31 0.000000000 0.004699984 0.000069193 + 2 32 0.000000000 0.010701233 0.001357400 + 2 33 0.000000000 0.006338867 0.003757820 + 2 34 0.000000000 0.000942648 0.000023014 + 2 35 0.000000000 0.017137757 0.002111679 + 2 36 0.003476868 0.012155470 0.007883155 + -0.2691374625 -0.2381480047 diff --git a/examples/interface-LAMMPS/carbon-chain/nnp-predict/weights.001.data b/examples/interface-LAMMPS/carbon-chain/nnp-predict/weights.001.data new file mode 100644 index 0000000000..6837a23f06 --- /dev/null +++ b/examples/interface-LAMMPS/carbon-chain/nnp-predict/weights.001.data @@ -0,0 +1,381 @@ + -1.4888017024 + -1.0017511436 + -1.1705029344 + 0.6414103790 + 0.2140403300 + -0.1026432602 + -0.0174383388 + 0.3331085986 + 0.3793430722 + -0.3303750465 + 1.4789792152 + -0.8809387034 + -0.7433616539 + 1.9484973301 + 0.3899739566 + -1.5454192398 + -0.9055489974 + -0.8277917923 + -0.5777927282 + -0.5223132192 + -0.8810762974 + -0.1101163560 + -0.1533430498 + -0.2377377963 + 0.2138962565 + -0.0132007576 + 0.4904505541 + -0.0335941714 + -0.3806985032 + -0.5236784919 + -0.6209355724 + -0.1368801342 + -0.0088625262 + -0.3759965136 + -0.0733722403 + -0.0012326042 + -0.1624516438 + -0.0273982461 + 0.3317405833 + 0.2815090995 + 0.1875439696 + 0.6260027685 + 0.5215529418 + -0.5322396567 + 0.3446091767 + 0.0347493778 + -0.4563104126 + 0.1104412679 + -0.1347965805 + -0.5622254472 + 0.3871238242 + 0.3362064347 + 0.1822209069 + -0.3223321905 + 0.0701017737 + 0.3762275128 + 0.3961039164 + 0.4778753236 + -0.5685960130 + 0.4814378311 + 0.1993690095 + -0.1235293614 + 0.2910057032 + -0.9505893382 + 0.2692414487 + 0.6278566042 + 0.1037176712 + 0.4841582715 + -0.1892464641 + 0.9434407586 + -0.6178794870 + 0.9091361754 + 1.1933435533 + -1.4155870671 + -0.1189239170 + 0.7269244449 + 0.2703700120 + -0.1793085568 + 0.1248321810 + 0.2106361067 + 0.8806724501 + 0.4276010456 + 0.4776106525 + 0.0506541684 + -0.1786751640 + -0.0763037363 + -0.3420462616 + -0.1143970958 + 0.3704849225 + 1.5066744083 + -0.2367170132 + -0.1457966423 + -0.0308319311 + -0.2730000774 + 0.6488153491 + 0.8879587482 + 0.2063419313 + 0.0122982782 + 0.4502714143 + 0.1871250710 + -0.2165619759 + -0.0435890354 + -0.5560803877 + 1.4521312199 + 0.2342364551 + 0.7601873569 + -0.1991963220 + 0.2642172811 + 0.1158846780 + 1.1960869146 + -1.0889586625 + -0.8817908502 + 0.3506735846 + -0.8351667224 + -0.9248840778 + -0.5400175749 + 0.4998695561 + -0.3882540978 + -0.3622393196 + -0.6569324324 + 0.0363303904 + 0.5447484487 + -0.7338996921 + -0.0781323293 + 0.2238236356 + -0.9167299330 + 0.4580166800 + 0.0143999708 + 0.5247884201 + -1.0815517756 + 0.0402330966 + 0.1056890409 + -0.0094211343 + -0.0013035368 + 0.4797689057 + 0.5187854610 + 0.5723168941 + -0.1819713182 + 0.4015321816 + -0.1681640071 + 0.5301870488 + 0.0931431814 + 0.0290987728 + 0.4205243136 + 0.4264724644 + -0.6957253717 + 0.1909090918 + 0.3581991152 + -0.1416601912 + -0.1123970840 + -0.1314235841 + 0.1688318613 + -0.1379177947 + 0.3532596357 + -0.6704295045 + -0.2946578835 + -0.1720089868 + -0.1537416401 + -0.2688881698 + -0.3799738100 + -0.7106331481 + 0.4367219986 + 0.5855889382 + -0.3899779563 + -0.2792952026 + -1.5245808139 + -0.5513806266 + 0.8692974234 + -0.2741632804 + -0.6062190375 + -0.3604725451 + 0.3259486516 + 0.3363966232 + -0.0442549617 + -0.0188410038 + 0.6462078306 + -0.1180726862 + 0.3669540581 + 0.3128139913 + 0.0581398132 + 0.1778325171 + 0.0148846415 + -0.4429995921 + 0.2390172381 + -0.1331025880 + -0.6024920452 + 0.5117700657 + -0.2691642687 + -0.2315779607 + -0.3163003641 + -0.0127591756 + -0.4391654338 + -0.3925018208 + -0.4744533821 + -0.2107614189 + 0.0018311472 + 0.0994113312 + -0.3325323373 + -0.0877343069 + -0.0968864505 + 0.6322296571 + -0.6009314321 + 0.5239541145 + 0.4070156005 + -0.2424100255 + 0.1701964662 + -0.1891924004 + -0.1725962288 + -0.7454897924 + -0.5669621459 + 0.1908183223 + 0.1942187055 + 0.0604871372 + -0.2492556116 + -0.0385591976 + -0.4468781371 + -0.5177978893 + -0.4064720805 + -0.1066245329 + -0.0948811797 + 0.1951580772 + -0.4209040086 + 0.3766356111 + -0.3915380758 + -0.0757449805 + 0.1359964622 + -0.3250915212 + 0.0933939924 + 1.1579791964 + 0.0838738469 + 0.2034585376 + -0.1635881649 + -0.1456949933 + -0.3592021673 + 0.2137216945 + 0.8663164242 + -0.5406019849 + 0.5695388479 + -0.5641558406 + -0.5315446888 + 0.1534782506 + 0.1169388218 + 0.5654266064 + 1.0147237347 + 1.3732022653 + 0.6500158986 + 1.1632835797 + -0.5884712191 + 0.2854592057 + -0.7358820889 + -1.4883158150 + -1.4659492093 + 0.6832997457 + -0.8368397154 + -1.1717355422 + -1.1242763048 + 0.8232282353 + 1.0516581383 + -1.2828360647 + -0.6386923945 + -0.1513156265 + -0.9376289558 + 1.3851629835 + 0.8867636168 + 0.7387855490 + -0.8683467466 + -0.4716412042 + -0.6897128476 + 0.4095249979 + 0.5762449737 + -0.2665504893 + 0.3188790824 + 0.1051138437 + 0.6889232475 + 0.9968166073 + 1.1289109944 + 0.6421847440 + 0.6455952692 + -1.3277342307 + 0.6607803174 + 0.3282420919 + -0.6982637371 + 0.6609483163 + 0.3439666041 + -0.3715966414 + 0.0159730175 + -0.1205577528 + 1.0197327655 + -1.3260767632 + 0.4947942862 + -0.1771262309 + 0.2152509228 + 0.7073444199 + 0.4952289425 + -0.3648873709 + -0.6717529937 + -0.8970037869 + -0.3106776487 + 1.4756607507 + 1.3109554608 + 0.7761662035 + 0.2478030259 + 0.7158647333 + -0.9846390602 + -0.2666931357 + 0.7091981268 + -0.5826017017 + -0.5602419898 + 0.7390021308 + -0.5504342883 + -0.1375936285 + -0.4514210761 + 0.2099406133 + 0.2125369737 + -0.2521348016 + -0.0029157092 + 0.4677337161 + 0.1809599129 + 1.0144127591 + 0.3451893959 + -0.6337317414 + -0.0508060743 + -0.3488065093 + -0.5868150461 + -0.4057516293 + -0.5513580134 + -0.5037365214 + 1.0618947134 + -0.4053124485 + -0.1073099713 + -0.1983561674 + 0.9143174940 + 0.3711851453 + 0.1675915481 + 0.9442410385 + 1.4169059444 + 0.8964498483 + 0.6351748598 + 0.3771924872 + 0.1182449734 + 0.5090113687 + 0.6708904047 + -0.8270112269 + -0.5649866970 + -0.4874200759 + -0.3287438684 + 0.3092346389 + -0.2279650134 + -0.4421639806 + 0.4831869975 + -0.7094794603 + 0.1960570902 + -0.4975532963 + -0.9423000986 + 1.0156191991 + 0.0337459525 + 0.4260312858 + -0.0937523612 + -0.0741517372 + -0.7627368761 + -0.0551132364 + -1.2669094800 + 1.5714913564 + -0.4710485224 + 0.3959194509 + -1.4738849406 + 0.6445191585 + 0.6742980006 + -0.0153435455 + -0.1322922446 + -0.1080074201 + 0.2635518470 + 0.0378352369 + 0.0536731840 + 0.0140530090 + -0.2031779658 + -0.0237474741 + 0.0096196990 + 0.2266015533 + -0.0147361168 + -0.1884361464 diff --git a/examples/interface-LAMMPS/carbon-chain/nnp-predict/weights.006.data b/examples/interface-LAMMPS/carbon-chain/nnp-predict/weights.006.data new file mode 100644 index 0000000000..af594663d6 --- /dev/null +++ b/examples/interface-LAMMPS/carbon-chain/nnp-predict/weights.006.data @@ -0,0 +1,501 @@ + 0.4988126195 + 0.2333500107 + -0.6270625769 + -0.5561242588 + -1.7136514762 + -0.8495140302 + 1.3807889920 + -1.2253237904 + -5.5851930899 + 4.4336543038 + -5.8310059573 + 9.6854307799 + -11.5845873869 + 2.9915781442 + -1.7609454569 + -0.7263099698 + -5.3972782280 + 7.4276127494 + 8.1843507119 + 5.2695680615 + 1.7370641889 + -1.0478094589 + 2.3580633268 + 0.3656238471 + 1.4000726410 + -2.1379177958 + 0.8018837667 + -3.6232407545 + 0.5784167988 + 2.0037711657 + -1.7386969168 + 0.5661766613 + -0.8552876467 + 1.5278877215 + 0.9277625481 + 0.4945624721 + -1.1469065843 + 0.6952428253 + 1.2478624896 + -0.6247735638 + 4.6401707962 + -5.3890483040 + 7.4057861676 + -0.7563956219 + 1.5085808253 + -1.5338851576 + 2.4343947310 + -5.8766288936 + -3.2789983987 + -0.9531639771 + -0.7797074194 + 0.9770324587 + -0.3658168434 + 2.0555735602 + 0.9151165129 + 1.0694077035 + -2.3265720460 + 1.0474519127 + 3.4676467267 + -1.6817176305 + 1.8901741894 + -3.1493610925 + 4.3195675913 + -0.9101387445 + -0.0235615856 + -0.6341420316 + 1.4391787624 + -1.1700818698 + -4.4647611899 + -4.6297294139 + 0.5307326772 + 0.4522905573 + 0.0281025392 + 0.8022153008 + -0.2020008715 + 1.1630244599 + -1.7975982238 + -0.7161971065 + 2.4945847312 + -1.1030933654 + -1.7917926534 + 1.5089729983 + -1.9135120454 + 0.2219832303 + -1.4067304601 + 1.3393584012 + -0.9444882990 + 4.0295931163 + -1.5028677166 + -4.3035049355 + 0.3228761674 + -0.7117266734 + 0.8716567530 + -0.8834077268 + -2.7781412728 + 0.4227685619 + 0.1096695390 + -2.1299870380 + 0.9464395153 + 0.7675960895 + -2.5730115385 + 1.9441568677 + -1.8953940211 + 0.4468980042 + -2.2908365293 + 5.8189722038 + 2.6613268856 + -5.3896681325 + 4.3875814858 + 5.5886578572 + -2.9868073365 + -0.5252196518 + 3.7757167958 + -2.5820113912 + -1.5679499812 + -1.8767402692 + 4.2438720196 + -2.6314236910 + 0.7309157677 + 1.7766412668 + 0.4688814169 + -0.7220988720 + -0.7991922350 + 0.0028254203 + 0.0941370702 + 0.5208512290 + -0.5706618504 + -0.5515441156 + -0.2659123095 + -1.4694000130 + 1.7186450474 + 0.6273878425 + -0.0207374255 + 1.0827373756 + 0.4692959942 + 0.0259924907 + -0.3359692841 + 1.9232335680 + -1.0385466417 + -1.5644351663 + 0.7442681208 + 0.2161678894 + -0.5195251983 + 0.8084709251 + 0.3693888916 + -0.4677395359 + -1.0386942178 + 1.2508562861 + 0.0713683648 + -0.0881808842 + -0.1655617047 + 0.1027044043 + -0.5976710876 + -0.0810256897 + 0.2880694229 + 0.5107853918 + -0.9855111317 + -0.6061617451 + -0.1532335023 + -1.3921311755 + 0.4831152350 + 0.7934273899 + 0.6914495965 + -2.6423096523 + -0.7341511560 + 0.2266669956 + 0.9685629898 + 0.6701614788 + 0.0610384671 + -0.3647890996 + 0.4577273718 + -0.2450614892 + -0.0206617557 + -0.6428462404 + 0.2040841335 + 0.8660110279 + 0.2394171932 + 0.1193455495 + -0.5206197631 + 0.0458338748 + 0.2789626545 + -0.0816378637 + -0.1398145562 + -0.2623553687 + -0.5776440456 + 0.1673237487 + -0.3751247933 + 0.0955357161 + -0.3032770808 + -0.6104619098 + 0.3767111264 + -0.5853577220 + -0.1880251309 + 2.9031811042 + 1.5204530577 + -1.2153431350 + -0.6105367488 + 1.7361159985 + 0.1607948255 + -1.1338007119 + 0.4323525468 + -0.2207223591 + 0.2551006556 + 0.4553235775 + 0.3039502614 + -0.7839329268 + -0.5790589876 + 0.9034380562 + -0.9863057696 + -0.3341275762 + -0.3103878231 + 1.1747628451 + -0.4955912341 + -0.2593085971 + -0.1831933255 + 0.1386239703 + 0.1351348903 + 0.5477194317 + -0.5852767156 + 0.5303955820 + -0.1446033209 + 0.2191720387 + 0.1932086031 + -1.9319020430 + -0.5559595163 + -0.0102985254 + -0.1302326978 + -0.2617692823 + 1.6419795171 + 0.5776204725 + -0.9412750040 + -0.1993628739 + 0.6521382145 + -0.9929785697 + 0.5950700057 + 0.1429896132 + 0.2651382898 + -0.0189151326 + -0.8032739586 + -0.6451458292 + 0.7252048304 + 0.8505826762 + -0.4891713698 + 0.1010309961 + -0.5094773773 + 0.5657754422 + 0.7641180083 + 1.2538636374 + -0.8359820870 + 0.9522253814 + -0.5702427911 + 1.3939143256 + -0.9199561700 + -2.0753920527 + 0.0078065840 + -0.4958894527 + -0.7762367335 + 1.0550235312 + 0.3118497625 + 0.7820816840 + -0.9580272705 + -0.0695754577 + 0.5996762419 + -0.5302170878 + 0.5337786263 + -1.3151379227 + 0.6298211124 + 0.3903511152 + -1.5886272636 + -1.5952001021 + 1.4229885183 + -1.5926416700 + 1.1544891882 + -0.0823616956 + -0.6719403413 + -0.5465337112 + 2.5362655453 + -0.6824943880 + 0.7371571536 + 0.6914815828 + -0.3715961810 + -1.9788947764 + -0.2007003560 + 1.3764862469 + 1.7063721276 + -0.7941208807 + -1.2979073114 + 0.2929389776 + 2.6607356014 + -0.3501880708 + -0.5698942370 + -0.1145690272 + 0.7052623903 + -0.0986231493 + 0.0501052240 + 0.4840264173 + 0.0718993610 + -0.4473618125 + -0.4468800945 + -0.2926686878 + -0.5160829222 + -0.1073865266 + -0.0488785732 + -0.1190745629 + 0.5322601573 + -0.9505109166 + -0.4998731660 + -0.6076463535 + 0.2005808398 + -0.3496677080 + 0.5126591628 + -0.4106614867 + 0.3118806403 + 0.2054533727 + -0.1310373811 + 0.5281343242 + 0.2381720944 + -0.2516175087 + -0.1524070306 + -0.1712794805 + 0.5201635284 + -0.4885309229 + -0.2702192595 + -0.0765496464 + 0.2018052961 + 0.9774501867 + -0.0010153244 + 0.6831955554 + 0.4232323683 + 0.2710436411 + -0.9704675986 + 0.9331251968 + -1.1416029699 + -0.2575623083 + -0.3708609736 + -0.0022606783 + -1.8611528320 + 0.3692998870 + 1.0962265993 + 0.0167031497 + -0.0330012823 + -0.3495008580 + 0.2345062287 + 1.7149879655 + -0.1015769556 + 0.7210845730 + -0.5351232644 + 0.3835052218 + -5.1265617747 + -1.2069301503 + 1.1218620976 + -0.2008038187 + -0.3298501778 + 0.6375943878 + -0.8440773745 + -0.4000842443 + -1.2623349544 + -0.2331283624 + 1.8507340611 + 0.7364544060 + -0.6986400942 + 1.5643414321 + 0.7031080372 + -1.3217719817 + 0.2464932181 + 0.4855388690 + 0.4472271081 + -1.8950013354 + -0.0291165217 + -0.3889000759 + -0.3449918120 + 0.9259621865 + 0.4445829001 + 1.0044290441 + 0.3064796837 + -1.2920560397 + -0.7465311208 + -0.9761810139 + -1.4261964870 + -0.3268210343 + -1.2902810803 + -0.3870526851 + 0.4620780948 + 1.2062408859 + -0.3616392115 + 1.7336733627 + -1.0950013342 + 0.3023868640 + -1.6207717188 + 0.8309459819 + 1.2040729358 + 1.5755857071 + 0.4106146399 + -1.7040928178 + 0.1209045965 + 0.2446312674 + 0.8825766451 + 0.7464427796 + -2.1354541817 + 0.8762824188 + -0.5214255764 + 1.8837087741 + -2.3583224756 + -1.2646593990 + 0.6298794549 + 1.8265123394 + 0.0274750581 + -0.3847340403 + -1.2963772886 + 0.0425333956 + -0.3194681394 + -0.7714960386 + -1.0299329334 + -0.8918931353 + -0.5063708996 + 0.7947193602 + -0.9883677913 + 0.5941103791 + -0.0174986380 + -0.4513428041 + -1.3948559828 + 0.6865237388 + 0.1779267221 + -1.0582507946 + 0.0902351914 + 0.8593035599 + -0.7109676092 + -0.5495865215 + -0.7680305365 + -0.2293672380 + 1.2127216520 + 0.4703594846 + 2.2597517861 + -0.9316702669 + 1.1374446354 + 0.0605951928 + -1.1767977150 + 0.6458472740 + 0.7435539228 + -0.5967863639 + 1.7213512625 + 1.4608923575 + -0.0230722317 + 0.9245740916 + -0.5670412157 + 1.0923707101 + 2.5579603162 + -0.4084933162 + -2.4465662329 + 1.1029078037 + -0.1337530669 + -0.7335264146 + 0.5612610379 + 0.7601368841 + 1.2256803127 + -0.2319108010 + -0.1660455553 + 0.4558733055 + 1.2737366265 + -0.1617116068 + 1.7168877113 + 1.3642093066 + -4.2142988879 + -2.3157088970 + -0.8576456604 + 0.4277985001 + 0.8520764758 + -1.5974616550 + 0.1448753171 + -0.3901123062 + 0.4094018849 + -0.2279592277 + 1.6430874190 + 0.2973413908 + 0.9081956646 + 1.1774480522 + -0.8284716649 + -0.4132023133 + 1.7034401216 + -0.1379073676 + 1.6521417102 + -0.9910527696 + -1.2614006319 + -0.1850375673 + 1.2375387159 + 0.6645192080 + -1.0078191133 + -2.0557353834 + 0.4970859499 + -0.1532364135 + 0.1075238564 + -0.0767842582 + -0.0405978443 + 0.0170841168 + 0.1272549346 + -0.1389386596 + 0.0209758886 + 0.1410290303 + 0.0375120806 + 0.1433812705 + -0.0562850466 diff --git a/examples/interface-LAMMPS/carbon-chain/nnp-predict/weightse.001.data b/examples/interface-LAMMPS/carbon-chain/nnp-predict/weightse.001.data new file mode 100644 index 0000000000..94c02c3f67 --- /dev/null +++ b/examples/interface-LAMMPS/carbon-chain/nnp-predict/weightse.001.data @@ -0,0 +1,631 @@ + -0.7239126988 + 0.2887945015 + 0.6150030559 + -0.0745244807 + 0.1922931645 + 0.5450717030 + 0.3523676687 + -0.1354191259 + -0.4936744039 + 0.1006712283 + -0.1249498936 + -0.0498441201 + 0.7917993654 + -0.9537905777 + 0.1535540424 + 1.1353879291 + 0.8394531997 + -0.1487668139 + 0.5615669417 + 0.6303217018 + -1.3897871019 + 0.1019402863 + 0.2169914029 + 0.5194776737 + 0.1420931646 + 0.3045739822 + -0.1394122767 + -0.5010318613 + 1.7758500650 + -0.1554600431 + -0.5045970714 + 0.2563171005 + 0.5823023801 + -0.0725409840 + 0.1710907699 + 0.5224949313 + 0.2841406013 + 0.0568434388 + -0.4695470699 + 0.2630172573 + -0.1188187700 + -0.0879247900 + 0.7626911139 + -0.9619696508 + 0.1454271827 + -0.3125763270 + 0.2306723887 + 0.5560414749 + -0.0693472884 + 0.1540542690 + 0.5078318715 + 0.2313327463 + 0.2058223962 + -0.4430843269 + 0.3880126730 + -0.1174862436 + -0.1161946387 + 0.7389624395 + -0.9685547341 + 0.1391173811 + 0.5645167545 + 0.7628765708 + -0.2203116335 + 0.2004507556 + 0.4062148600 + -1.2051051907 + -0.0634363545 + -0.0214503453 + -0.0149790536 + -0.0295144439 + -0.0087060105 + -0.1128214180 + -0.6628413561 + 1.4950818081 + -0.1945978324 + -0.0306869670 + 0.1969387456 + 0.5206802343 + -0.0627198851 + 0.1311674263 + 0.4931101702 + 0.1632129264 + 0.3980196606 + -0.3967856189 + 0.5481332932 + -0.1208889239 + -0.1507878648 + 0.7063686033 + -0.9772722099 + 0.1309606921 + 0.3087799901 + 0.1612352084 + 0.4823153576 + -0.0522329278 + 0.1062933702 + 0.4840830818 + 0.0934882240 + 0.5955203461 + -0.3315142730 + 0.7110224688 + -0.1312952873 + -0.1835558144 + 0.6703846021 + -0.9868310017 + 0.1224942606 + 0.1645689037 + 0.7456473392 + -0.2548105745 + -0.0484937609 + 0.2691606171 + -0.9735649496 + -0.0784310651 + -0.2610924679 + -0.3687166683 + -0.0776682545 + -0.2496702204 + -0.1243964768 + -0.7156606934 + 1.1853099325 + -0.2208803374 + 0.7107428608 + 0.1245972705 + 0.4415987072 + -0.0369375045 + 0.0798279814 + 0.4828351875 + 0.0248961836 + 0.7911487769 + -0.2434317705 + 0.8704968862 + -0.1500529782 + -0.2126115506 + 0.6313874451 + -0.9970004981 + 0.1141144175 + -0.1274427812 + 0.7962309534 + -0.2355889924 + -0.2060073369 + 0.1910720306 + -0.6214600035 + 0.0472471455 + -0.4316682249 + -0.5628749916 + 0.0120005476 + -0.3350581770 + -0.1316403958 + -0.6548931281 + 0.7609628003 + -0.2327586835 + -0.2768308979 + 0.8730846939 + -0.1601281293 + -0.2698680072 + 0.1350275859 + -0.1300726988 + 0.2200795206 + -0.4192710269 + -0.5002853590 + 0.2144201100 + -0.0746440503 + -0.0573796222 + -0.5010319615 + 0.2090737107 + -0.2296608955 + -0.2919412227 + 0.9199288763 + -0.1678026400 + -0.4874382412 + 0.0104018057 + 0.4823744279 + 0.2394210410 + -0.5488072029 + -0.1042034269 + 0.3657093808 + 0.4959985506 + 0.1205643819 + -0.4413892972 + -0.4391649291 + -0.2742281945 + 0.4190684820 + 0.0961204989 + 0.3742642447 + -0.0171133830 + 0.0203259161 + 0.4647012616 + -0.2965170081 + 1.8299799256 + -0.4520321626 + 1.0376472514 + 0.2889218837 + -0.5121277956 + 0.7371164386 + -1.3915502658 + 0.2035161470 + 0.0944302736 + 0.6031245807 + 0.1694854581 + 0.0567357054 + 1.1948460688 + -2.0744300664 + -0.0421715484 + -0.1279228219 + -0.3393347509 + -0.3636796090 + -0.1941195551 + -0.3918831342 + -0.5527915590 + 3.1383790735 + 0.1619652185 + 0.1351417172 + 0.2566600444 + 0.3415858815 + 0.0329822840 + 0.5259712518 + 0.3166428024 + 0.2720544405 + -0.2031928098 + -0.1497130702 + 0.2554227301 + 0.2339795465 + -0.0878247890 + -0.0723732895 + -0.3918308227 + 0.1990581192 + 0.0593433379 + 0.3970395692 + -0.1280192008 + -0.0501565679 + 0.2820328181 + -1.1162176032 + -0.3177856041 + -0.0345549372 + -0.1427282580 + -0.3678336601 + -0.1217450488 + -0.5615115812 + -0.0329209585 + 1.6222840291 + -0.3004304712 + 0.3646963055 + 0.1172227234 + 0.2525152644 + -0.1376848947 + 0.2744847796 + -0.0109005959 + -0.4498082488 + 2.3178548262 + -0.2323073111 + 0.9457303992 + -0.2287075151 + -0.7730263612 + 0.7899339793 + -0.5741564614 + 0.3032007929 + 0.1406696628 + 0.2663864897 + -0.0127404972 + 0.5875261240 + 1.7735411304 + -2.6978192791 + 0.2070051097 + 0.1667685917 + 0.2479740621 + 0.5553491185 + 0.0414389085 + -0.4501472767 + -0.7994033710 + 3.9393911257 + 0.2313818101 + 0.0832620405 + 0.2733349294 + 0.3193271475 + 0.0352032634 + 0.5959985179 + 0.2638648244 + 0.3461860157 + -0.4985821414 + -0.0882419264 + 0.1190710412 + 0.1973403747 + -0.0273337073 + -0.1955923495 + -0.1889123056 + 0.1947804572 + 0.0474601895 + 0.2959144791 + -0.2131217107 + -0.0525941651 + 0.0294741906 + -0.7973019953 + -0.3638396473 + 0.0083016994 + -0.0494791596 + -0.3015065003 + -0.0819766246 + -0.5754300076 + 0.1063354627 + 1.1185932995 + -0.4093722556 + 0.0049910518 + 0.3042999527 + 0.2652808211 + -0.0052164558 + 0.7406048061 + 0.1091470368 + 0.4845402185 + -1.0343627009 + 0.0936152692 + -0.1893893992 + 0.1000810173 + 0.0975413541 + -0.4382750302 + 0.2876280917 + 0.1899321260 + 0.0251268282 + -0.0496490847 + -0.4135288160 + 0.0471904219 + -0.4907787450 + 0.0273322797 + -0.3347088908 + 0.0964025273 + 0.2904086691 + 0.0350674705 + 0.0407696838 + -0.5227634769 + 0.3908111682 + -0.1894856454 + -0.5676421016 + 0.1746333982 + 0.3587163358 + 0.1750061981 + -0.2178521416 + 0.9895748995 + -0.3338608730 + 0.7415126920 + -1.8146086903 + 0.7171423069 + -0.8616635025 + -0.0561670403 + 0.4615826984 + -0.8480832721 + 1.2984942136 + 0.1903746795 + 0.0123249513 + -0.5384806607 + -0.6266730119 + 0.4080290844 + -0.6960440685 + 0.8037444530 + 0.1534830613 + -0.1082628251 + 0.9160962132 + 0.6094984776 + 0.1015100027 + -0.4095258021 + 0.5530678481 + -1.4513164547 + -0.4176735583 + 0.6346935615 + 2.1342150657 + -0.6811663238 + 1.1314779128 + 3.1425857700 + -1.5331326022 + 0.6633948167 + -0.1257700039 + 0.5103854134 + -0.4036848360 + 0.5530186902 + -0.3081965212 + 0.2267315032 + 0.3953745349 + 2.1314590509 + 0.0565887093 + -1.7287202730 + -0.4589396281 + -3.9674600260 + -0.3000178951 + -0.5077335546 + -0.9441158289 + 0.4217663337 + 0.2207614838 + -0.7552903929 + 0.0607160013 + 0.0433462892 + 0.1653548351 + 0.9324766316 + 0.0403372731 + 0.5823005196 + 0.1293038028 + -0.6749382658 + -2.7186293281 + -0.4312921665 + -0.8536178045 + -0.8076109696 + -0.0726977714 + 1.1214362946 + -1.0555716640 + 0.1304363388 + -0.2045229328 + 0.2352474674 + 0.1926039953 + 0.5830906528 + -0.6816685445 + -0.1219082562 + 0.2032388797 + -3.9778307429 + -0.3625004369 + -0.5444155305 + 0.0833169442 + 0.0497830738 + -0.1059298415 + -0.0026989849 + 0.2915446945 + -0.3954467122 + 0.6944652336 + -0.2978191663 + -0.0985009952 + -0.1319256551 + -1.3654246516 + -0.3531906351 + 2.3658249178 + -1.1640141859 + -0.0451295578 + -0.1396520714 + -0.1397737977 + -0.5282354995 + 2.3234506544 + 0.3510921999 + -1.2286488405 + -0.5877684953 + -1.5754038597 + 0.1386181482 + 0.4747896480 + 2.3124974834 + -0.1154091427 + -3.6717826431 + -0.5023448531 + -0.6634228915 + -0.8648122660 + 0.5539908295 + 1.0074287123 + 1.3430095267 + 0.0067782116 + -1.0468210452 + 0.1383696007 + 0.1570136118 + 0.4493222267 + -0.3346364851 + -0.1868017266 + -0.2347218182 + -1.4470639662 + 0.7605456187 + 0.7841721636 + 0.4708420770 + -0.9033096823 + 0.4785602343 + -1.1030022637 + -0.4532598361 + 0.3365565343 + -0.1454912361 + 0.1181116339 + -0.3800355191 + 0.7345303172 + -0.9597798454 + -0.7593524378 + -4.9509841157 + -0.0791575638 + -0.1941862936 + 0.0403468596 + 0.4081339705 + 0.6630843610 + 1.2388688837 + -0.0153231897 + -0.3277678472 + 0.7134093224 + -0.5071853265 + 0.1478687622 + -0.0325646715 + 0.1222625370 + 0.6566890964 + -4.1343551145 + 1.3662111661 + 0.1412444701 + 1.4503396439 + 0.7993987216 + 0.5994844244 + 0.0292441111 + 0.5708091715 + -0.4254289643 + -0.1941677388 + 0.2561759817 + 0.2735867279 + 0.1316485273 + -1.0894526110 + 0.5556607416 + 4.4500328768 + 0.4410308445 + 0.3543669125 + -0.1052225181 + -0.4690297496 + 0.1141796344 + 2.1248699847 + 0.0022755636 + -0.7325704842 + -0.1991589858 + 0.7124456787 + 0.4243076956 + -0.1563484087 + -0.2978063306 + -0.0738618473 + 3.3125562022 + 1.1759899194 + 0.0868697799 + 0.6244515067 + 0.0511522888 + 0.1448706733 + 3.2682369874 + -0.1900761605 + -0.5510733940 + 0.0007320805 + 0.3008907036 + -0.0816518405 + -0.1901205116 + -0.2092354986 + -0.7583277390 + -3.0644584043 + -0.4967502537 + -0.3073948323 + 0.9990127518 + 0.8120039124 + 0.8554327591 + 0.7317616298 + -0.0775118554 + 0.8018506965 + 0.1471018000 + 0.4613604031 + 0.2072089488 + 0.1542755371 + -0.1095362468 + 0.6381305577 + 4.0018429281 + 0.6281128253 + 0.7028093418 + -0.0437240014 + -1.0087236425 + 0.0156791310 + -0.6836828591 + -0.2949673395 + -0.8724872409 + 0.7499870822 + 0.9287312435 + 0.4051324357 + 0.2084318549 + -0.1747018390 + -0.8937037212 + -3.8584537053 + 0.8123533897 + -0.3158531386 + 0.6815400658 + -0.2587989522 + 0.3639319981 + -0.0574495276 + -0.4512306469 + 0.2783051568 + -0.2116473900 + -0.3536653580 + -0.2402199614 + -0.7511133513 + 0.0268811114 + -0.2455716463 + 0.4720913886 + 1.7052264664 + 0.2252507052 + 1.6914659042 + 0.4837011843 + -0.2641889797 + 2.4983549561 + 0.3316240415 + -0.1391239447 + -0.0430273584 + -0.8350089762 + 0.0138247041 + 0.5678806626 + -0.9440236217 + -0.2564781384 + -3.5351246883 + -0.4108630846 + -0.6762060218 + -1.4204506660 + 0.7914188615 + 1.1217823212 + 1.2261844975 + -0.1246705707 + -0.4724473857 + 0.5627514398 + -0.0571710112 + 0.5224112001 + 0.9402373999 + -0.0869344925 + -0.4840434548 + -3.5744349016 + -0.4644765623 + -0.6562664307 + -0.9681411741 + 0.5690881460 + 1.1160327322 + 1.1285989852 + -0.0522574649 + -0.6006459821 + 0.2366735539 + 0.4033268660 + 0.5282199402 + -0.0916954836 + 0.1348333259 + 0.0187912308 + -0.7910483770 + -0.2771410030 + 0.0551254333 + 0.4589554261 + 0.0470266344 + -0.2366829854 + -0.3155131560 + -0.0041708841 + 0.1896004802 + 0.0178864492 + -0.0090079392 + -0.0002511347 + 0.1319248759 diff --git a/examples/interface-LAMMPS/carbon-chain/nnp-predict/weightse.006.data b/examples/interface-LAMMPS/carbon-chain/nnp-predict/weightse.006.data new file mode 100644 index 0000000000..f1d7551a13 --- /dev/null +++ b/examples/interface-LAMMPS/carbon-chain/nnp-predict/weightse.006.data @@ -0,0 +1,811 @@ + -0.4585604868 + -0.7675412208 + 0.2621257041 + 0.2779028370 + 1.1979669560 + -0.2910217745 + 1.1854996931 + 2.6438620577 + -0.1625728023 + -0.0499552667 + 0.3977953652 + -1.1410982655 + -0.1875686774 + -0.6605365423 + -0.2446167211 + -2.0045260214 + 2.4577746814 + 1.4958938570 + -0.4708334491 + 0.7574459151 + -0.0441827440 + 2.2518988391 + 2.8644046137 + 0.7110614595 + 0.3510475590 + -0.1915871146 + 2.3829171007 + 1.1681601446 + -1.3828758802 + -0.1104878156 + -1.5139369829 + 1.1857141253 + 0.7300764989 + -0.5611199815 + 0.5042607934 + 0.1003813254 + 0.7791812565 + 0.7591630077 + 0.4839417902 + 0.0742983854 + -0.2646980250 + 0.8568832249 + 0.6208036561 + -0.4236168046 + 0.0610404901 + -0.5394891815 + 0.5348049050 + -0.2693181757 + -0.2090807927 + 0.7674762162 + 2.4626831723 + 0.6123381216 + 0.5330286656 + 0.3644693991 + 1.8788519316 + -0.1188392009 + -1.6784541644 + -0.3578632002 + -0.3616958115 + -0.2486547081 + -1.0668788567 + 0.2193850936 + -0.0615710517 + -0.5722450458 + 0.2366797525 + 0.5855974005 + -0.2578827688 + -0.7403826140 + 0.3408501953 + 0.0437565710 + -0.3029888832 + -0.4275639257 + 0.2052253059 + 0.3860094713 + 0.2038172460 + -0.4402608046 + 1.0129199291 + -0.1539367246 + -0.2382128494 + 0.3450939382 + 2.9674537805 + 0.3548587861 + -0.2746657635 + 0.3969556835 + 2.3849962652 + -0.3005945526 + -1.5613818931 + -0.4556864587 + -0.1482299646 + -0.2628242931 + -0.6579176582 + -0.1539110386 + -0.7982879517 + -0.7626990141 + -0.0780439596 + 2.2485460618 + -0.8408087833 + -1.6278937883 + 0.4131383652 + 0.7633139660 + -0.3657512907 + -1.6703480874 + -0.0734942366 + 1.0072167585 + 0.2517233035 + -0.1600854981 + 0.8206414860 + 0.4471010130 + -0.0041265145 + -0.0478288745 + 1.9970517316 + 0.2984465764 + -0.1635439497 + 0.0945733193 + 1.7982519584 + -0.2536691852 + -0.9321231148 + -0.5067267590 + 0.0136623261 + -0.3498785977 + -0.3055729125 + 0.1069512298 + -0.4272531170 + -1.1349573189 + -0.2847827808 + 3.9341484515 + -0.8465655848 + -1.3127582824 + 0.6248650180 + 1.7414504215 + -0.4288922361 + -2.3605349422 + -0.2815633269 + 1.3016989779 + 0.1494539710 + 0.2554445689 + 0.1444901554 + 1.2036217692 + 0.1815177383 + -0.2761984649 + 0.7746684393 + 0.2510299835 + 0.3476706502 + -0.2342498628 + 0.6329589565 + -0.0846850524 + -0.0514387533 + -0.5672160818 + 0.1059301776 + -0.5029685334 + 0.0290837125 + 0.1472929882 + 5.1682255220 + -0.5459256027 + 0.3310290227 + -2.4608034031 + 0.2818974326 + 3.1161624446 + 0.1720637251 + -0.8877720433 + -0.1434830635 + 0.3772570693 + -0.7609301188 + 1.0070856542 + -0.0099002509 + 0.8381044061 + -0.5654455734 + 2.1246363816 + 0.0586620892 + -0.4402042280 + 0.3063459003 + -0.1232939893 + 0.3695713195 + -0.3639632040 + -0.5757249734 + 0.1533560337 + 1.1911497104 + -0.7992138607 + 0.0742686824 + -0.4109837167 + -1.1424991644 + -1.0021716277 + -0.1125221170 + 0.0027236899 + 1.3904987211 + -1.4132328349 + -0.2322054144 + 0.3136987599 + -0.2759667499 + -0.5154159928 + -0.3502480398 + -0.8777128112 + -0.0506362555 + 0.0950842662 + 1.0123613282 + -0.0940445351 + -0.2741035146 + 1.1713043273 + 0.9696493987 + 0.0214767984 + -1.2604674016 + 0.5117483036 + 0.0880440127 + 0.4217428286 + -0.8853368328 + -0.6115408946 + 0.9172122162 + -0.4760333806 + 0.5499250085 + -0.2704654038 + 0.2449174326 + -0.1050311993 + -0.1485510317 + 1.0146321724 + -1.6743211709 + 0.2380767417 + -0.1328144437 + 0.3638814031 + -0.1239239708 + -0.9601038260 + -0.1806512904 + -0.2575698971 + -1.2162814460 + -0.1610690177 + -0.7615870513 + -0.4591059211 + -0.4612198156 + -0.1540382710 + 0.3441983173 + 0.6391384300 + -0.7455779825 + -0.4627302238 + 0.1314744334 + -0.7014068370 + -0.2033579104 + 0.1212232083 + -0.6067023954 + 0.5069908346 + -0.1774228426 + 0.5536857046 + 0.7152596430 + -0.2418226948 + -0.0352134388 + 0.6312171276 + -0.0538997573 + -1.8036093239 + -0.1168802607 + 0.7909203414 + -0.2117160212 + -0.4390582068 + 0.4336737889 + 0.0565324994 + 0.8931585316 + 0.0435124833 + 0.3879218289 + 0.6662162305 + -0.6033649501 + -0.6728141812 + 0.2764534423 + 0.8692009451 + -0.3103588626 + -0.3246343119 + 0.0805694796 + -0.7924980381 + -0.4734892016 + 0.7774455099 + -0.3552006863 + -0.1311372105 + -0.4510464545 + 0.0872751413 + -1.0068512474 + -0.9366882501 + -0.1412700750 + -0.0692648205 + 1.2727720375 + -1.2412274225 + -0.1330418616 + 0.2253218249 + -0.1290402095 + -0.4364647730 + -0.4358748116 + -0.7905074940 + -0.1598844773 + 0.2305348727 + 0.9211109539 + -0.5239096769 + 0.1874155714 + 0.9697008034 + 0.7611261866 + -0.0697588311 + -0.5518943437 + 0.5789207512 + 0.0244157208 + 0.9491052451 + -0.7439931541 + -0.6774484135 + 0.8670996480 + -0.4929419890 + 0.5412678292 + -0.5268373832 + 0.0840376342 + -0.2607310769 + -0.1247074014 + 0.9302104239 + -1.6082907232 + -0.0934733327 + -0.0544075839 + -0.0659296363 + 0.1060982776 + -0.3862593619 + -0.3381255597 + -0.0133900094 + -1.0318316002 + -0.3504094283 + -0.7014289303 + 0.3079766203 + -0.0389294618 + -0.3651490085 + 0.6087736787 + -0.0317926478 + -0.0373969409 + -0.6111852963 + -0.2307355678 + -1.0033829768 + 0.2033559075 + 0.3339897170 + -0.4331902160 + 0.9350283302 + -0.0916543374 + 0.1739349306 + 0.4961860405 + 0.1048187453 + -0.4115258728 + 0.3354771239 + -0.1223458088 + -1.1934187986 + -0.1850137586 + 0.7827224665 + 0.0378443840 + -0.1925403772 + 0.5438516370 + -0.1610405300 + 1.0382208971 + -0.0721478188 + 0.2986940144 + 0.5508842218 + -0.7215798344 + -0.6587087954 + 0.2018763434 + 0.9514517105 + -0.5609427673 + -0.2681244852 + -0.2380255405 + -0.6299317154 + -0.0444312503 + 0.6723833199 + -0.1755227672 + 0.0214165418 + -0.5909926702 + 0.1439287461 + -0.4741347554 + -0.7723338598 + -0.2175892032 + -0.1319381853 + 0.8237379200 + -0.6223845297 + 0.0655192356 + 0.0791274955 + 0.0241765665 + -0.2064087004 + -0.3940068910 + -0.5444628729 + -0.1359227526 + 0.3800822323 + 0.5993674359 + -0.7269496390 + 0.8367187022 + 0.1374179268 + 0.7344415866 + -0.2551345486 + -0.1743276516 + 0.9910772307 + 0.3316258177 + 1.2238138235 + -0.4179177766 + -0.2008342288 + 0.6387734163 + -0.1928348474 + 0.6881137644 + -0.7000929936 + 0.0735157620 + -0.3324781162 + 0.0420307653 + 0.9959977273 + -0.7450342041 + -0.8529960883 + 0.2969544922 + -0.0602600691 + 0.2766838148 + -0.1003145324 + 0.1700644349 + -0.0641415901 + -0.9352716760 + -0.6402313900 + -0.4651572692 + 0.7722681957 + 1.0887719406 + -0.4964838793 + 0.7038089902 + -0.7986021023 + 0.5782880196 + -0.6165892783 + -1.0079411424 + -0.9160050730 + 0.7999285374 + 0.1367149508 + -0.0647141492 + 0.7688656893 + 0.2878636341 + -0.3722237651 + 0.1111473417 + 0.3828950059 + -0.4378732916 + -0.1316414863 + -0.1096866025 + -0.3705437296 + -0.4851148132 + 0.6206502475 + 0.7147946611 + -0.0178212911 + 0.3792484954 + -0.2507005539 + 1.0659073038 + -0.2027245679 + 0.2017199777 + 0.3003215698 + -0.8389435343 + -0.6369460665 + -0.0933321836 + 0.5776260865 + -0.5767028069 + -0.4353569523 + -0.7078700015 + -0.4528725887 + 0.4402600593 + 0.0847773972 + 0.2788315779 + 0.2652386196 + -0.5934642654 + 0.0606796684 + -0.0240946437 + -0.5221134615 + -0.2158837878 + -0.1666201799 + 0.2831691942 + 0.1548712159 + 0.4069982742 + 0.0614233895 + 0.0076948724 + 0.1343740575 + -0.1587786167 + -0.2949905912 + 0.0568310441 + 0.2915891973 + 0.2089325098 + 0.0021438982 + 0.1311775629 + -0.6705841369 + 0.7347319618 + -0.1484791977 + -0.2162294124 + 0.8309982253 + -0.0401276045 + 0.8479086493 + -0.2065159209 + 0.9296989088 + -0.0481041026 + 0.5809043146 + 0.4089903880 + 0.2223221997 + 0.1160041545 + -0.4602602639 + -0.1334080950 + -0.0435590321 + 1.0788682386 + 0.1605417540 + 0.4218863145 + -0.3317259475 + 0.4283293595 + 0.0611642978 + 0.9183707139 + -0.2723340672 + -1.0920471036 + -0.3713786255 + -0.2472463119 + -0.4721194768 + 1.4978735406 + 0.3286069439 + 0.0938603768 + 0.1690412455 + -0.5012145404 + 0.6166936354 + -0.8298359733 + -0.6693731422 + 0.5221510234 + 0.4215053294 + 0.0656388111 + 0.4861742881 + -0.0081073075 + -0.4925803428 + -0.6600221667 + 0.1272019508 + -0.0090456956 + -1.3715130022 + 0.3109905053 + 0.4535667158 + -1.6915038027 + 0.8338429940 + 2.2347737978 + 0.0804225592 + -0.0308499916 + -0.1486614136 + 0.9753636261 + 0.3032806837 + 0.0604180499 + -0.2851974368 + -0.1318419288 + -0.1369773622 + -1.0050621724 + 0.4592854729 + -0.5367611149 + -0.7810309148 + -0.9202002259 + 0.0669989367 + 1.7276884639 + -0.9999769999 + 1.0285707457 + 1.1542196303 + -0.6086259937 + -0.0759605467 + -0.9023685322 + -0.1508870075 + 0.6164065665 + 0.3333376818 + -0.7858766466 + 0.4294231053 + -0.4407090829 + 0.7736383708 + -0.2359834008 + -0.0202907128 + -0.2180730486 + -0.6840055578 + -0.8463543049 + -0.1538054213 + 0.8565837683 + -0.2703235873 + -0.0508505534 + 0.0559036001 + -1.2569307297 + 0.0145876741 + 0.3387996939 + 0.3199708674 + -0.2029252897 + -0.0472493730 + -0.6309356950 + 0.8896411965 + -2.0955514047 + 0.4279469201 + 0.0266378958 + 1.4070332400 + -0.0294007300 + 0.3407484478 + -0.8172902279 + 1.6487546807 + -0.0623547386 + 0.3883346270 + 0.0784087968 + 0.5987994829 + -2.0482785708 + -0.0878347656 + -1.5024420974 + 2.8311533001 + -1.9208463310 + -0.9728285530 + -0.4000267303 + 0.0916188942 + 0.0652916261 + -0.2063674689 + -0.4998824884 + 0.5934900052 + -0.3538291998 + -0.2192364250 + 0.7330223549 + -0.0143295732 + -1.0152116046 + 0.4316079184 + -2.2107091847 + -2.7316551236 + -0.6181078170 + -2.3335805886 + -0.2451520870 + -0.3100282558 + 0.0797196058 + -0.5008548511 + -0.8840659238 + -0.1130072915 + 0.2551511750 + -0.3179275739 + 1.0384571273 + 0.6575601296 + 1.6034851298 + -2.3886312909 + -0.9339623524 + -1.2643663283 + -0.0148557048 + 0.1206068884 + 0.0133351930 + -0.3060192388 + 1.2442941197 + 1.2913622498 + 0.4127824106 + -0.0259057296 + -0.6683841364 + -0.7607917591 + -1.5364039498 + -2.0420547619 + 1.0021196401 + 0.6885654807 + 0.8722571125 + -1.8557931911 + -0.1943362643 + -0.0334702134 + -0.1250534993 + 0.7684573398 + -0.6287528033 + -0.1237433239 + 0.3552105233 + -0.1326254090 + -1.1625292734 + -0.3730818618 + -0.1193215635 + 5.2965831132 + -0.4618024048 + -0.0004434927 + 4.2724404576 + -0.2706485705 + -0.2992525783 + 0.4444540238 + 1.1950931653 + 0.2349044910 + -0.1070516985 + 0.4369045762 + -0.0444983410 + 0.2153442351 + -1.1251010384 + -1.4979626726 + -0.5551913574 + -2.0694528611 + 0.2606234991 + -2.2022190083 + -0.1144456894 + -0.1258836280 + -0.3684364718 + -0.2583360506 + -0.4544922852 + -0.2618750396 + 0.2359057839 + 0.1613573769 + 0.9904412492 + -0.1016524499 + -1.0657100465 + 0.8605886894 + 0.1413029799 + -0.1893761626 + -3.7391061335 + 0.0036828432 + 0.3886376713 + -0.6562280624 + 0.1083763220 + -0.0391240429 + 0.2267509693 + -0.2058136409 + -0.1430979256 + 0.7009168993 + 0.4931955095 + 0.7863721995 + 0.2472528221 + -1.2495204718 + 0.6875830102 + 1.9466142831 + 0.1023390652 + -0.2558956548 + 0.2852365762 + 0.0029291118 + 0.9868865541 + 0.0403577509 + -0.1047418136 + -0.3488408483 + -0.9674470264 + 0.1494635568 + 0.2065713356 + 2.3167621560 + -0.4749087023 + 1.3388042843 + 2.6993169368 + 0.0429258126 + 0.0103415735 + 0.2764993198 + 0.6813767545 + -0.4331521111 + 0.2551211682 + -0.2364161739 + -0.3079983949 + 0.6467916994 + -1.5260399719 + 0.6265168530 + -0.8105200453 + -0.3736370520 + 0.3084884217 + -0.2992212659 + -0.0273815678 + 0.1049134175 + 0.2536801614 + -1.1511637867 + -0.9000689224 + 0.1443339389 + 0.0620394402 + 1.9992994309 + 0.7843928157 + 1.4391271323 + -0.3321939402 + -2.4382905743 + -1.6734428117 + -0.9249641999 + -1.3018867082 + 0.0152212636 + 0.3104785525 + -0.2492140028 + -0.8955123746 + 0.9869474327 + 0.0822669444 + -0.1830559445 + -1.1230333927 + -0.1385515232 + -0.3696105195 + 0.1082286260 + 0.1748680549 + -1.2177151081 + 0.1079492551 + -0.2859594318 + -0.3121904922 + 0.1034155480 + 0.1806808724 + -0.2580117886 + 0.3535325828 + 0.0229540981 + 0.3238516401 + -0.7821787424 + -0.5357628124 + 1.2345527437 + 1.8953010665 + 0.3961253271 + -0.4570288514 + 0.4972780485 + 1.5141288000 + 0.1366535654 + -0.0558186183 + 0.5826411377 + -0.1801513810 + 0.4953259346 + -0.0545313333 + -0.1340448904 + -0.1234905918 + -1.2417564423 + -0.8220806959 + 0.1234736475 + -0.3094409144 + 0.3831220587 + -0.1464400551 + -0.2343229869 + 0.0007787294 + -0.4790095880 + 0.6993700632 + -0.1998249300 + 0.2858428262 + -0.2110018462 + 0.1624702703 + 0.6789582127 + -0.4868270904 + -0.2768406958 + -0.7069002115 + -0.6879166506 + -2.0867370236 + -0.7994656137 + 0.1719842944 + -0.0000752220 + -0.0003613176 + -0.0029232214 + 0.0445647221 + 0.0222816566 + -0.0003398342 + 0.0003305899 + -0.0272082042 + -0.0176071818 + 0.0295840498 + 0.0939072748 + -0.0735707973 + 0.0340777246 + -0.0573394490 + -0.1135653336 + -0.1319696539 diff --git a/src/interface/LAMMPS/fix.cpp b/src/interface/LAMMPS/fix.cpp new file mode 100644 index 0000000000..2d0b2f6e8f --- /dev/null +++ b/src/interface/LAMMPS/fix.cpp @@ -0,0 +1,4642 @@ +# include +# include +# include +# include +# include +# include + +using namespace std; + +# include "cg.h" + +//****************************************************************************80 + +int i4_min ( int i1, int i2 ) + +//****************************************************************************80 +// +// Purpose: +// +// I4_MIN returns the minimum of two I4's. +// +// Licensing: +// +// This code is distributed under the GNU LGPL license. +// +// Modified: +// +// 13 October 1998 +// +// Author: +// +// John Burkardt +// +// Parameters: +// +// Input, int I1, I2, two integers to be compared. +// +// Output, int I4_MIN, the smaller of I1 and I2. +// +{ + int value; + + if ( i1 < i2 ) + { + value = i1; + } + else + { + value = i2; + } + return value; +} +//****************************************************************************80 + +double *orth_random ( int n, int &seed ) + +//****************************************************************************80 +// +// Purpose: +// +// ORTH_RANDOM returns the ORTH_RANDOM matrix. +// +// Discussion: +// +// The matrix is a random orthogonal matrix. +// +// Properties: +// +// The inverse of A is equal to A'. +// A is orthogonal: A * A' = A' * A = I. +// Because A is orthogonal, it is normal: A' * A = A * A'. +// Columns and rows of A have unit Euclidean norm. +// Distinct pairs of columns of A are orthogonal. +// Distinct pairs of rows of A are orthogonal. +// The L2 vector norm of A*x = the L2 vector norm of x for any vector x. +// The L2 matrix norm of A*B = the L2 matrix norm of B for any matrix B. +// det ( A ) = +1 or -1. +// A is unimodular. +// All the eigenvalues of A have modulus 1. +// All singular values of A are 1. +// All entries of A are between -1 and 1. +// +// Discussion: +// +// Thanks to Eugene Petrov, B I Stepanov Institute of Physics, +// National Academy of Sciences of Belarus, for convincingly +// pointing out the severe deficiencies of an earlier version of +// this routine. +// +// Essentially, the computation involves saving the Q factor of the +// QR factorization of a matrix whose entries are normally distributed. +// However, it is only necessary to generate this matrix a column at +// a time, since it can be shown that when it comes time to annihilate +// the subdiagonal elements of column K, these (transformed) elements of +// column K are still normally distributed random values. Hence, there +// is no need to generate them at the beginning of the process and +// transform them K-1 times. +// +// For computational efficiency, the individual Householder transformations +// could be saved, as recommended in the reference, instead of being +// accumulated into an explicit matrix format. +// +// Licensing: +// +// This code is distributed under the GNU LGPL license. +// +// Modified: +// +// 11 July 2008 +// +// Author: +// +// John Burkardt +// +// Reference: +// +// Pete Stewart, +// Efficient Generation of Random Orthogonal Matrices With an Application +// to Condition Estimators, +// SIAM Journal on Numerical Analysis, +// Volume 17, Number 3, June 1980, pages 403-409. +// +// Parameters: +// +// Input, int N, the order of the matrix. +// +// Input/output, int &SEED, a seed for the random number +// generator. +// +// Output, double ORTH_RANDOM[N*N] the matrix. +// +{ + double *a; + int i; + int j; + double *v; + double *x; +// +// Start with A = the identity matrix. +// + a = r8mat_zero_new ( n, n ); + + for ( i = 0; i < n; i++ ) + { + a[i+i*n] = 1.0; + } +// +// Now behave as though we were computing the QR factorization of +// some other random matrix. Generate the N elements of the first column, +// compute the Householder matrix H1 that annihilates the subdiagonal elements, +// and set A := A * H1' = A * H. +// +// On the second step, generate the lower N-1 elements of the second column, +// compute the Householder matrix H2 that annihilates them, +// and set A := A * H2' = A * H2 = H1 * H2. +// +// On the N-1 step, generate the lower 2 elements of column N-1, +// compute the Householder matrix HN-1 that annihilates them, and +// and set A := A * H(N-1)' = A * H(N-1) = H1 * H2 * ... * H(N-1). +// This is our random orthogonal matrix. +// + x = new double[n]; + + for ( j = 0; j < n - 1; j++ ) + { +// +// Set the vector that represents the J-th column to be annihilated. +// + for ( i = 0; i < j; i++ ) + { + x[i] = 0.0; + } + for ( i = j; i < n; i++ ) + { + x[i] = r8_normal_01 ( seed ); + } +// +// Compute the vector V that defines a Householder transformation matrix +// H(V) that annihilates the subdiagonal elements of X. +// +// The COLUMN argument here is 1-based. +// + v = r8vec_house_column ( n, x, j+1 ); +// +// Postmultiply the matrix A by H'(V) = H(V). +// + r8mat_house_axh ( n, a, v ); + + delete [] v; + } + delete [] x; + + return a; +} +//****************************************************************************80 + +double *pds_random ( int n, int &seed ) + +//****************************************************************************80 +// +// Purpose: +// +// PDS_RANDOM returns the PDS_RANDOM matrix. +// +// Discussion: +// +// The matrix is a "random" positive definite symmetric matrix. +// +// The matrix returned will have eigenvalues in the range [0,1]. +// +// Properties: +// +// A is symmetric: A' = A. +// +// A is positive definite: 0 < x'*A*x for nonzero x. +// +// The eigenvalues of A will be real. +// +// Licensing: +// +// This code is distributed under the GNU LGPL license. +// +// Modified: +// +// 15 June 2011 +// +// Author: +// +// John Burkardt +// +// Parameters: +// +// Input, int N, the order of the matrix. +// +// Input/output, int &SEED, a seed for the random +// number generator. +// +// Output, double PDS_RANDOM[N*N], the matrix. +// +{ + double *a; + int i; + int j; + int k; + double *lambda; + double *q; + + a = new double[n*n]; +// +// Get a random set of eigenvalues. +// + lambda = r8vec_uniform_01_new ( n, seed ); +// +// Get a random orthogonal matrix Q. +// + q = orth_random ( n, seed ); +// +// Set A = Q * Lambda * Q'. +// + for ( j = 0; j < n; j++ ) + { + for ( i = 0; i < n; i++ ) + { + a[i+j*n] = 0.0; + for ( k = 0; k < n; k++ ) + { + a[i+j*n] = a[i+j*n] + q[i+k*n] * lambda[k] * q[j+k*n]; + } + } + } + delete [] lambda; + delete [] q; + + return a; +} +//****************************************************************************80 + +double r8_normal_01 ( int &seed ) + +//****************************************************************************80 +// +// Purpose: +// +// R8_NORMAL_01 samples the standard normal probability distribution. +// +// Discussion: +// +// The standard normal probability distribution function (PDF) has +// mean 0 and standard deviation 1. +// +// The Box-Muller method is used. +// +// Licensing: +// +// This code is distributed under the GNU LGPL license. +// +// Modified: +// +// 06 August 2013 +// +// Author: +// +// John Burkardt +// +// Parameters: +// +// Input/output, int SEED, a seed for the random number generator. +// +// Output, double R8_NORMAL_01, a normally distributed random value. +// +{ + double r1; + double r2; + const double r8_pi = 3.141592653589793; + double x; + + r1 = r8_uniform_01 ( seed ); + r2 = r8_uniform_01 ( seed ); + x = sqrt ( -2.0 * log ( r1 ) ) * cos ( 2.0 * r8_pi * r2 ); + + return x; +} +//****************************************************************************80 + +double r8_sign ( double x ) + +//****************************************************************************80 +// +// Purpose: +// +// R8_SIGN returns the sign of an R8. +// +// Licensing: +// +// This code is distributed under the GNU LGPL license. +// +// Modified: +// +// 18 October 2004 +// +// Author: +// +// John Burkardt +// +// Parameters: +// +// Input, double X, the number whose sign is desired. +// +// Output, double R8_SIGN, the sign of X. +// +{ + double value; + + if ( x < 0.0 ) + { + value = -1.0; + } + else + { + value = 1.0; + } + return value; +} +//****************************************************************************80 + +double r8_uniform_01 ( int &seed ) + +//****************************************************************************80 +// +// Purpose: +// +// R8_UNIFORM_01 returns a unit pseudorandom R8. +// +// Discussion: +// +// This routine implements the recursion +// +// seed = ( 16807 * seed ) mod ( 2^31 - 1 ) +// u = seed / ( 2^31 - 1 ) +// +// The integer arithmetic never requires more than 32 bits, +// including a sign bit. +// +// If the initial seed is 12345, then the first three computations are +// +// Input Output R8_UNIFORM_01 +// SEED SEED +// +// 12345 207482415 0.096616 +// 207482415 1790989824 0.833995 +// 1790989824 2035175616 0.947702 +// +// Licensing: +// +// This code is distributed under the GNU LGPL license. +// +// Modified: +// +// 09 April 2012 +// +// Author: +// +// John Burkardt +// +// Reference: +// +// Paul Bratley, Bennett Fox, Linus Schrage, +// A Guide to Simulation, +// Second Edition, +// Springer, 1987, +// ISBN: 0387964673, +// LC: QA76.9.C65.B73. +// +// Bennett Fox, +// Algorithm 647: +// Implementation and Relative Efficiency of Quasirandom +// Sequence Generators, +// ACM Transactions on Mathematical Software, +// Volume 12, Number 4, December 1986, pages 362-376. +// +// Pierre L'Ecuyer, +// Random Number Generation, +// in Handbook of Simulation, +// edited by Jerry Banks, +// Wiley, 1998, +// ISBN: 0471134031, +// LC: T57.62.H37. +// +// Peter Lewis, Allen Goodman, James Miller, +// A Pseudo-Random Number Generator for the System/360, +// IBM Systems Journal, +// Volume 8, Number 2, 1969, pages 136-143. +// +// Parameters: +// +// Input/output, int &SEED, the "seed" value. Normally, this +// value should not be 0. On output, SEED has been updated. +// +// Output, double R8_UNIFORM_01, a new pseudorandom variate, +// strictly between 0 and 1. +// +{ + const int i4_huge = 2147483647; + int k; + double r; + + if ( seed == 0 ) + { + cerr << "\n"; + cerr << "R8_UNIFORM_01 - Fatal error!\n"; + cerr << " Input value of SEED = 0.\n"; + exit ( 1 ); + } + + k = seed / 127773; + + seed = 16807 * ( seed - k * 127773 ) - k * 2836; + + if ( seed < 0 ) + { + seed = seed + i4_huge; + } + r = ( double ) ( seed ) * 4.656612875E-10; + + return r; +} +//****************************************************************************80 + +void r83_cg ( int n, double a[], double b[], double x[] ) + +//****************************************************************************80 +// +// Purpose: +// +// R83_CG uses the conjugate gradient method on an R83 system. +// +// Discussion: +// +// The R83 storage format is used for a tridiagonal matrix. +// The superdiagonal is stored in entries (1,2:N), the diagonal in +// entries (2,1:N), and the subdiagonal in (3,1:N-1). Thus, the +// original matrix is "collapsed" vertically into the array. +// +// The matrix A must be a positive definite symmetric band matrix. +// +// The method is designed to reach the solution after N computational +// steps. However, roundoff may introduce unacceptably large errors for +// some problems. In such a case, calling the routine again, using +// the computed solution as the new starting estimate, should improve +// the results. +// +// Example: +// +// Here is how an R83 matrix of order 5 would be stored: +// +// * A12 A23 A34 A45 +// A11 A22 A33 A44 A55 +// A21 A32 A43 A54 * +// +// Licensing: +// +// This code is distributed under the GNU LGPL license. +// +// Modified: +// +// 04 June 2014 +// +// Author: +// +// John Burkardt +// +// Reference: +// +// Frank Beckman, +// The Solution of Linear Equations by the Conjugate Gradient Method, +// in Mathematical Methods for Digital Computers, +// edited by John Ralston, Herbert Wilf, +// Wiley, 1967, +// ISBN: 0471706892, +// LC: QA76.5.R3. +// +// Parameters: +// +// Input, int N, the order of the matrix. +// N must be positive. +// +// Input, double A[3*N], the matrix. +// +// Input, double B[N], the right hand side vector. +// +// Input/output, double X[N]. +// On input, an estimate for the solution, which may be 0. +// On output, the approximate solution vector. +// +{ + double alpha; + double *ap; + double beta; + int i; + int it; + double *p; + double pap; + double pr; + double *r; + double rap; +// +// Initialize +// AP = A * x, +// R = b - A * x, +// P = b - A * x. +// + ap = r83_mv ( n, n, a, x ); + + r = new double[n]; + for ( i = 0; i < n; i++ ) + { + r[i] = b[i] - ap[i]; + } + + p = new double[n]; + for ( i = 0; i < n; i++ ) + { + p[i] = b[i] - ap[i]; + } +// +// Do the N steps of the conjugate gradient method. +// + for ( it = 1; it <= n; it++ ) + { +// +// Compute the matrix*vector product AP=A*P. +// + delete [] ap; + ap = r83_mv ( n, n, a, p ); +// +// Compute the dot products +// PAP = P*AP, +// PR = P*R +// Set +// ALPHA = PR / PAP. +// + pap = r8vec_dot_product ( n, p, ap ); + pr = r8vec_dot_product ( n, p, r ); + + if ( pap == 0.0 ) + { + delete [] ap; + break; + } + + alpha = pr / pap; +// +// Set +// X = X + ALPHA * P +// R = R - ALPHA * AP. +// + for ( i = 0; i < n; i++ ) + { + x[i] = x[i] + alpha * p[i]; + } + for ( i = 0; i < n; i++ ) + { + r[i] = r[i] - alpha * ap[i]; + } +// +// Compute the vector dot product +// RAP = R*AP +// Set +// BETA = - RAP / PAP. +// + rap = r8vec_dot_product ( n, r, ap ); + + beta = - rap / pap; +// +// Update the perturbation vector +// P = R + BETA * P. +// + for ( i = 0; i < n; i++ ) + { + p[i] = r[i] + beta * p[i]; + } + } +// +// Free memory. +// + delete [] p; + delete [] r; + + return; +} +//****************************************************************************80 + +double *r83_dif2 ( int m, int n ) + +//****************************************************************************80 +// +// Purpose: +// +// R83_DIF2 returns the DIF2 matrix in R83 format. +// +// Example: +// +// N = 5 +// +// 2 -1 . . . +// -1 2 -1 . . +// . -1 2 -1 . +// . . -1 2 -1 +// . . . -1 2 +// +// Properties: +// +// A is banded, with bandwidth 3. +// +// A is tridiagonal. +// +// Because A is tridiagonal, it has property A (bipartite). +// +// A is a special case of the TRIS or tridiagonal scalar matrix. +// +// A is integral, therefore det ( A ) is integral, and +// det ( A ) * inverse ( A ) is integral. +// +// A is Toeplitz: constant along diagonals. +// +// A is symmetric: A' = A. +// +// Because A is symmetric, it is normal. +// +// Because A is normal, it is diagonalizable. +// +// A is persymmetric: A(I,J) = A(N+1-J,N+1-I). +// +// A is positive definite. +// +// A is an M matrix. +// +// A is weakly diagonally dominant, but not strictly diagonally dominant. +// +// A has an LU factorization A = L * U, without pivoting. +// +// The matrix L is lower bidiagonal with subdiagonal elements: +// +// L(I+1,I) = -I/(I+1) +// +// The matrix U is upper bidiagonal, with diagonal elements +// +// U(I,I) = (I+1)/I +// +// and superdiagonal elements which are all -1. +// +// A has a Cholesky factorization A = L * L', with L lower bidiagonal. +// +// L(I,I) = sqrt ( (I+1) / I ) +// L(I,I-1) = -sqrt ( (I-1) / I ) +// +// The eigenvalues are +// +// LAMBDA(I) = 2 + 2 * COS(I*PI/(N+1)) +// = 4 SIN^2(I*PI/(2*N+2)) +// +// The corresponding eigenvector X(I) has entries +// +// X(I)(J) = sqrt(2/(N+1)) * sin ( I*J*PI/(N+1) ). +// +// Simple linear systems: +// +// x = (1,1,1,...,1,1), A*x=(1,0,0,...,0,1) +// +// x = (1,2,3,...,n-1,n), A*x=(0,0,0,...,0,n+1) +// +// det ( A ) = N + 1. +// +// The value of the determinant can be seen by induction, +// and expanding the determinant across the first row: +// +// det ( A(N) ) = 2 * det ( A(N-1) ) - (-1) * (-1) * det ( A(N-2) ) +// = 2 * N - (N-1) +// = N + 1 +// +// Licensing: +// +// This code is distributed under the GNU LGPL license. +// +// Modified: +// +// 04 June 2014 +// +// Author: +// +// John Burkardt +// +// Reference: +// +// Robert Gregory, David Karney, +// A Collection of Matrices for Testing Computational Algorithms, +// Wiley, 1969, +// ISBN: 0882756494, +// LC: QA263.68 +// +// Morris Newman, John Todd, +// Example A8, +// The evaluation of matrix inversion programs, +// Journal of the Society for Industrial and Applied Mathematics, +// Volume 6, Number 4, pages 466-476, 1958. +// +// John Todd, +// Basic Numerical Mathematics, +// Volume 2: Numerical Algebra, +// Birkhauser, 1980, +// ISBN: 0817608117, +// LC: QA297.T58. +// +// Joan Westlake, +// A Handbook of Numerical Matrix Inversion and Solution of +// Linear Equations, +// John Wiley, 1968, +// ISBN13: 978-0471936756, +// LC: QA263.W47. +// +// Parameters: +// +// Input, int M, N, the order of the matrix. +// +// Output, double A[3*N], the matrix. +// +{ + double *a; + int i; + int j; + int mn; + + a = new double[3*n]; + + for ( j = 0; j < n; j++ ) + { + for ( i = 0; i < 3; i++ ) + { + a[i+j*3] = 0.0; + } + } + + mn = i4_min ( m, n ); + + for ( j = 1; j < mn; j++ ) + { + a[0+j*3] = -1.0; + } + + for ( j = 0; j < mn; j++ ) + { + a[1+j*3] = 2.0; + } + + for ( j = 0; j < mn -1; j++ ) + { + a[2+j*3] = -1.0; + } + + if ( n < m ) + { + a[2+(mn-1)*3] = -1.0; + } + + return a; +} +//****************************************************************************80 + +double *r83_mv ( int m, int n, double a[], double x[] ) + +//****************************************************************************80 +// +// Purpose: +// +// R83_MV multiplies a R83 matrix times a vector. +// +// Discussion: +// +// The R83 storage format is used for a tridiagonal matrix. +// The superdiagonal is stored in entries (1,2:N), the diagonal in +// entries (2,1:N), and the subdiagonal in (3,1:N-1). Thus, the +// original matrix is "collapsed" vertically into the array. +// +// Example: +// +// Here is how a R83 matrix of order 5 would be stored: +// +// * A12 A23 A34 A45 +// A11 A22 A33 A44 A55 +// A21 A32 A43 A54 * +// +// Licensing: +// +// This code is distributed under the GNU LGPL license. +// +// Modified: +// +// 04 June 2014 +// +// Author: +// +// John Burkardt +// +// Parameters: +// +// Input, int M, N, the number of rows and columns. +// +// Input, double A[3*N], the R83 matrix. +// +// Input, double X[N], the vector to be multiplied by A. +// +// Output, double R83_MV[M], the product A * x. +// +{ + double *b; + int i; + int mn; + + b = new double[m]; + + for ( i = 0; i < m; i++ ) + { + b[i] = 0.0; + } + + mn = i4_min ( m, n ); + + for ( i = 0; i < mn; i++ ) + { + b[i] = b[i] + a[1+i*3] * x[i]; + } + for ( i = 0; i < mn - 1; i++ ) + { + b[i] = b[i] + a[0+(i+1)*3] * x[i+1]; + } + for ( i = 1; i < mn; i++ ) + { + b[i] = b[i] + a[2+(i-1)*3] * x[i-1]; + } + + if ( n < m ) + { + b[n] = b[n] + a[2+(n-1)*3] * x[n-1]; + } + else if ( m < n ) + { + b[m-1] = b[m-1] + a[0+m*3] * x[m]; + } + + return b; +} +//****************************************************************************80 + +double *r83_res ( int m, int n, double a[], double x[], double b[] ) + +//****************************************************************************80 +// +// Purpose: +// +// R83_RES computes the residual R = B-A*X for R83 matrices. +// +// Licensing: +// +// This code is distributed under the GNU LGPL license. +// +// Modified: +// +// 04 June 2014 +// +// Author: +// +// John Burkardt +// +// Parameters: +// +// Input, int M, the number of rows of the matrix. +// M must be positive. +// +// Input, int N, the number of columns of the matrix. +// N must be positive. +// +// Input, double A[3*N], the matrix. +// +// Input, double X[N], the vector to be multiplied by A. +// +// Input, double B[M], the desired result A * x. +// +// Output, double R83_RES[M], the residual R = B - A * X. +// +{ + int i; + double *r; + + r = r83_mv ( m, n, a, x ); + + for ( i = 0; i < m; i++ ) + { + r[i] = b[i] - r[i]; + } + + return r; +} +//****************************************************************************80 + +void r83s_cg ( int n, double a[], double b[], double x[] ) + +//****************************************************************************80 +// +// Purpose: +// +// R83S_CG uses the conjugate gradient method on an R83S system. +// +// Discussion: +// +// The R83S storage format is used for a tridiagonal scalar matrix. +// The vector A(3) contains the subdiagonal, diagonal, and superdiagonal +// values that occur on every row. +// +// The matrix A must be a positive definite symmetric band matrix. +// +// The method is designed to reach the solution after N computational +// steps. However, roundoff may introduce unacceptably large errors for +// some problems. In such a case, calling the routine again, using +// the computed solution as the new starting estimate, should improve +// the results. +// +// Example: +// +// Here is how an R83S matrix of order 5, stored as (A1,A2,A3), would +// be interpreted: +// +// A2 A3 0 0 0 +// A1 A2 A3 0 0 +// 0 A1 A2 A3 0 +// 0 0 A1 A2 A3 +// 0 0 0 A1 A2 +// +// Licensing: +// +// This code is distributed under the GNU LGPL license. +// +// Modified: +// +// 09 July 2014 +// +// Author: +// +// John Burkardt +// +// Reference: +// +// Frank Beckman, +// The Solution of Linear Equations by the Conjugate Gradient Method, +// in Mathematical Methods for Digital Computers, +// edited by John Ralston, Herbert Wilf, +// Wiley, 1967, +// ISBN: 0471706892, +// LC: QA76.5.R3. +// +// Parameters: +// +// Input, int N, the order of the matrix. +// N must be positive. +// +// Input, double A[3], the matrix. +// +// Input, double B[N], the right hand side vector. +// +// Input/output, double X[N]. +// On input, an estimate for the solution, which may be 0. +// On output, the approximate solution vector. +// +{ + double alpha; + double *ap; + double beta; + int i; + int it; + double *p; + double pap; + double pr; + double *r; + double rap; +// +// Initialize +// AP = A * x, +// R = b - A * x, +// P = b - A * x. +// + ap = r83s_mv ( n, n, a, x ); + + r = new double[n]; + for ( i = 0; i < n; i++ ) + { + r[i] = b[i] - ap[i]; + } + + p = new double[n]; + for ( i = 0; i < n; i++ ) + { + p[i] = b[i] - ap[i]; + } +// +// Do the N steps of the conjugate gradient method. +// + for ( it = 1; it <= n; it++ ) + { +// +// Compute the matrix*vector product AP=A*P. +// + delete [] ap; + ap = r83s_mv ( n, n, a, p ); +// +// Compute the dot products +// PAP = P*AP, +// PR = P*R +// Set +// ALPHA = PR / PAP. +// + pap = r8vec_dot_product ( n, p, ap ); + pr = r8vec_dot_product ( n, p, r ); + + if ( pap == 0.0 ) + { + delete [] ap; + break; + } + + alpha = pr / pap; +// +// Set +// X = X + ALPHA * P +// R = R - ALPHA * AP. +// + for ( i = 0; i < n; i++ ) + { + x[i] = x[i] + alpha * p[i]; + } + for ( i = 0; i < n; i++ ) + { + r[i] = r[i] - alpha * ap[i]; + } +// +// Compute the vector dot product +// RAP = R*AP +// Set +// BETA = - RAP / PAP. +// + rap = r8vec_dot_product ( n, r, ap ); + + beta = - rap / pap; +// +// Update the perturbation vector +// P = R + BETA * P. +// + for ( i = 0; i < n; i++ ) + { + p[i] = r[i] + beta * p[i]; + } + } +// +// Free memory. +// + delete [] p; + delete [] r; + + return; +} +//****************************************************************************80 + +double *r83s_dif2 ( int m, int n ) + +//****************************************************************************80 +// +// Purpose: +// +// R83S_DIF2 returns the DIF2 matrix in R83S format. +// +// Example: +// +// N = 5 +// +// 2 -1 . . . +// -1 2 -1 . . +// . -1 2 -1 . +// . . -1 2 -1 +// . . . -1 2 +// +// Properties: +// +// A is banded, with bandwidth 3. +// A is tridiagonal. +// Because A is tridiagonal, it has property A (bipartite). +// A is a special case of the TRIS or tridiagonal scalar matrix. +// A is integral, therefore det ( A ) is integral, and +// det ( A ) * inverse ( A ) is integral. +// A is Toeplitz: constant along diagonals. +// A is symmetric: A' = A. +// Because A is symmetric, it is normal. +// Because A is normal, it is diagonalizable. +// A is persymmetric: A(I,J) = A(N+1-J,N+1-I). +// A is positive definite. +// A is an M matrix. +// A is weakly diagonally dominant, but not strictly diagonally dominant. +// A has an LU factorization A = L * U, without pivoting. +// The matrix L is lower bidiagonal with subdiagonal elements: +// L(I+1,I) = -I/(I+1) +// The matrix U is upper bidiagonal, with diagonal elements +// U(I,I) = (I+1)/I +// and superdiagonal elements which are all -1. +// A has a Cholesky factorization A = L * L', with L lower bidiagonal. +// L(I,I) = sqrt ( (I+1) / I ) +// L(I,I-1) = -sqrt ( (I-1) / I ) +// The eigenvalues are +// LAMBDA(I) = 2 + 2 * COS(I*PI/(N+1)) +// = 4 SIN^2(I*PI/(2*N+2)) +// The corresponding eigenvector X(I) has entries +// X(I)(J) = sqrt(2/(N+1)) * sin ( I*J*PI/(N+1) ). +// Simple linear systems: +// x = (1,1,1,...,1,1), A*x=(1,0,0,...,0,1) +// x = (1,2,3,...,n-1,n), A*x=(0,0,0,...,0,n+1) +// det ( A ) = N + 1. +// The value of the determinant can be seen by induction, +// and expanding the determinant across the first row: +// det ( A(N) ) = 2 * det ( A(N-1) ) - (-1) * (-1) * det ( A(N-2) ) +// = 2 * N - (N-1) +// = N + 1 +// +// Licensing: +// +// This code is distributed under the GNU LGPL license. +// +// Modified: +// +// 09 July 2014 +// +// Author: +// +// John Burkardt +// +// Reference: +// +// Robert Gregory, David Karney, +// A Collection of Matrices for Testing Computational Algorithms, +// Wiley, 1969, +// ISBN: 0882756494, +// LC: QA263.68 +// +// Morris Newman, John Todd, +// Example A8, +// The evaluation of matrix inversion programs, +// Journal of the Society for Industrial and Applied Mathematics, +// Volume 6, Number 4, pages 466-476, 1958. +// +// John Todd, +// Basic Numerical Mathematics, +// Volume 2: Numerical Algebra, +// Birkhauser, 1980, +// ISBN: 0817608117, +// LC: QA297.T58. +// +// Joan Westlake, +// A Handbook of Numerical Matrix Inversion and Solution of +// Linear Equations, +// John Wiley, 1968, +// ISBN13: 978-0471936756, +// LC: QA263.W47. +// +// Parameters: +// +// Input, int M, N, the order of the matrix. +// +// Output, double A[3], the matrix. +// +{ + double *a; + + a = new double[3]; + + a[0] = -1.0; + a[1] = 2.0; + a[2] = -1.0; + + return a; +} +//****************************************************************************80 + +double *r83s_mv ( int m, int n, double a[], double x[] ) + +//****************************************************************************80 +// +// Purpose: +// +// R83S_MV multiplies a R83S matrix times a vector. +// +// Discussion: +// +// The R83S storage format is used for a tridiagonal scalar matrix. +// The vector A(3) contains the subdiagonal, diagonal, and superdiagonal +// values that occur on every row. +// +// Example: +// +// Here is how an R83S matrix of order 5, stored as (A1,A2,A3), would +// be interpreted: +// +// A2 A3 0 0 0 +// A1 A2 A3 0 0 +// 0 A1 A2 A3 0 +// 0 0 A1 A2 A3 +// 0 0 0 A1 A2 +// +// Licensing: +// +// This code is distributed under the GNU LGPL license. +// +// Modified: +// +// 09 July 2014 +// +// Author: +// +// John Burkardt +// +// Parameters: +// +// Input, int M, N, the number of rows and columns. +// +// Input, double A[3], the matrix. +// +// Input, double X[N], the vector to be multiplied by A. +// +// Output, double R83S_MV[M], the product A * x. +// +{ + double *b; + int i; + int ihi; + + b = new double[m]; + + for ( i = 0; i < m; i++ ) + { + b[i] = 0.0; + } + + ihi = i4_min ( m, n + 1 ); + + for ( i = 1; i < ihi; i++ ) + { + b[i] = b[i] + a[0] * x[i-1]; + } + + ihi = i4_min ( m, n ); + for ( i = 0; i < ihi; i++ ) + { + b[i] = b[i] + a[1] * x[i]; + } + + ihi = i4_min ( m, n - 1 ); + for ( i = 0; i < ihi; i++ ) + { + b[i] = b[i] + a[2] * x[i+1]; + } + + return b; +} +//****************************************************************************80 + +double *r83s_res ( int m, int n, double a[], double x[], double b[] ) + +//****************************************************************************80 +// +// Purpose: +// +// R83S_RES computes the residual R = B-A*X for R83S matrices. +// +// Licensing: +// +// This code is distributed under the GNU LGPL license. +// +// Modified: +// +// 09 July 2014 +// +// Author: +// +// John Burkardt +// +// Parameters: +// +// Input, int M, the number of rows of the matrix. +// M must be positive. +// +// Input, int N, the number of columns of the matrix. +// N must be positive. +// +// Input, double A[3], the matrix. +// +// Input, double X[N], the vector to be multiplied by A. +// +// Input, double B[M], the desired result A * x. +// +// Output, double R83S_RES[M], the residual R = B - A * X. +// +{ + int i; + double *r; + + r = r83s_mv ( m, n, a, x ); + + for ( i = 0; i < m; i++ ) + { + r[i] = b[i] - r[i]; + } + + return r; +} +//****************************************************************************80 + +void r83t_cg ( int n, double a[], double b[], double x[] ) + +//****************************************************************************80 +// +// Purpose: +// +// R83T_CG uses the conjugate gradient method on an R83T system. +// +// Discussion: +// +// The R83T storage format is used for a tridiagonal matrix. +// The superdiagonal is stored in entries (1:N-1,3), the diagonal in +// entries (1:N,2), and the subdiagonal in (2:N,1). Thus, the +// original matrix is "collapsed" horizontally into the array. +// +// The matrix A must be a positive definite symmetric band matrix. +// +// The method is designed to reach the solution after N computational +// steps. However, roundoff may introduce unacceptably large errors for +// some problems. In such a case, calling the routine again, using +// the computed solution as the new starting estimate, should improve +// the results. +// +// Licensing: +// +// This code is distributed under the GNU LGPL license. +// +// Modified: +// +// 18 June 2014 +// +// Author: +// +// John Burkardt +// +// Reference: +// +// Frank Beckman, +// The Solution of Linear Equations by the Conjugate Gradient Method, +// in Mathematical Methods for Digital Computers, +// edited by John Ralston, Herbert Wilf, +// Wiley, 1967, +// ISBN: 0471706892, +// LC: QA76.5.R3. +// +// Parameters: +// +// Input, int N, the order of the matrix. +// N must be positive. +// +// Input, double A[N*3], the matrix. +// +// Input, double B[N], the right hand side vector. +// +// Input/output, double X[N]. +// On input, an estimate for the solution, which may be 0. +// On output, the approximate solution vector. +// +{ + double alpha; + double *ap; + double beta; + int i; + int it; + double *p; + double pap; + double pr; + double *r; + double rap; +// +// Initialize +// AP = A * x, +// R = b - A * x, +// P = b - A * x. +// + ap = r83t_mv ( n, n, a, x ); + + r = new double[n]; + for ( i = 0; i < n; i++ ) + { + r[i] = b[i] - ap[i]; + } + + p = new double[n]; + for ( i = 0; i < n; i++ ) + { + p[i] = b[i] - ap[i]; + } +// +// Do the N steps of the conjugate gradient method. +// + for ( it = 1; it <= n; it++ ) + { +// +// Compute the matrix*vector product AP=A*P. +// + delete [] ap; + ap = r83t_mv ( n, n, a, p ); +// +// Compute the dot products +// PAP = P*AP, +// PR = P*R +// Set +// ALPHA = PR / PAP. +// + pap = r8vec_dot_product ( n, p, ap ); + pr = r8vec_dot_product ( n, p, r ); + + if ( pap == 0.0 ) + { + delete [] ap; + break; + } + + alpha = pr / pap; +// +// Set +// X = X + ALPHA * P +// R = R - ALPHA * AP. +// + for ( i = 0; i < n; i++ ) + { + x[i] = x[i] + alpha * p[i]; + } + for ( i = 0; i < n; i++ ) + { + r[i] = r[i] - alpha * ap[i]; + } +// +// Compute the vector dot product +// RAP = R*AP +// Set +// BETA = - RAP / PAP. +// + rap = r8vec_dot_product ( n, r, ap ); + + beta = - rap / pap; +// +// Update the perturbation vector +// P = R + BETA * P. +// + for ( i = 0; i < n; i++ ) + { + p[i] = r[i] + beta * p[i]; + } + } +// +// Free memory. +// + delete [] p; + delete [] r; + + return; +} +//****************************************************************************80 + +double *r83t_dif2 ( int m, int n ) + +//****************************************************************************80 +// +// Purpose: +// +// R83T_DIF2 returns the DIF2 matrix in R83T format. +// +// Example: +// +// N = 5 +// +// 2 -1 . . . +// -1 2 -1 . . +// . -1 2 -1 . +// . . -1 2 -1 +// . . . -1 2 +// +// Properties: +// +// A is banded, with bandwidth 3. +// +// A is tridiagonal. +// +// Because A is tridiagonal, it has property A (bipartite). +// +// A is a special case of the TRIS or tridiagonal scalar matrix. +// +// A is integral, therefore det ( A ) is integral, and +// det ( A ) * inverse ( A ) is integral. +// +// A is Toeplitz: constant along diagonals. +// +// A is symmetric: A' = A. +// +// Because A is symmetric, it is normal. +// +// Because A is normal, it is diagonalizable. +// +// A is persymmetric: A(I,J) = A(N+1-J,N+1-I). +// +// A is positive definite. +// +// A is an M matrix. +// +// A is weakly diagonally dominant, but not strictly diagonally dominant. +// +// A has an LU factorization A = L * U, without pivoting. +// +// The matrix L is lower bidiagonal with subdiagonal elements: +// +// L(I+1,I) = -I/(I+1) +// +// The matrix U is upper bidiagonal, with diagonal elements +// +// U(I,I) = (I+1)/I +// +// and superdiagonal elements which are all -1. +// +// A has a Cholesky factorization A = L * L', with L lower bidiagonal. +// +// L(I,I) = sqrt ( (I+1) / I ) +// L(I,I-1) = -sqrt ( (I-1) / I ) +// +// The eigenvalues are +// +// LAMBDA(I) = 2 + 2 * COS(I*PI/(N+1)) +// = 4 SIN^2(I*PI/(2*N+2)) +// +// The corresponding eigenvector X(I) has entries +// +// X(I)(J) = sqrt(2/(N+1)) * sin ( I*J*PI/(N+1) ). +// +// Simple linear systems: +// +// x = (1,1,1,...,1,1), A*x=(1,0,0,...,0,1) +// +// x = (1,2,3,...,n-1,n), A*x=(0,0,0,...,0,n+1) +// +// det ( A ) = N + 1. +// +// The value of the determinant can be seen by induction, +// and expanding the determinant across the first row: +// +// det ( A(N) ) = 2 * det ( A(N-1) ) - (-1) * (-1) * det ( A(N-2) ) +// = 2 * N - (N-1) +// = N + 1 +// +// Licensing: +// +// This code is distributed under the GNU LGPL license. +// +// Modified: +// +// 18 June 2014 +// +// Author: +// +// John Burkardt +// +// Reference: +// +// Robert Gregory, David Karney, +// A Collection of Matrices for Testing Computational Algorithms, +// Wiley, 1969, +// ISBN: 0882756494, +// LC: QA263.68 +// +// Morris Newman, John Todd, +// Example A8, +// The evaluation of matrix inversion programs, +// Journal of the Society for Industrial and Applied Mathematics, +// Volume 6, Number 4, pages 466-476, 1958. +// +// John Todd, +// Basic Numerical Mathematics, +// Volume 2: Numerical Algebra, +// Birkhauser, 1980, +// ISBN: 0817608117, +// LC: QA297.T58. +// +// Joan Westlake, +// A Handbook of Numerical Matrix Inversion and Solution of +// Linear Equations, +// John Wiley, 1968, +// ISBN13: 978-0471936756, +// LC: QA263.W47. +// +// Parameters: +// +// Input, int M, N, the order of the matrix. +// +// Output, double A[M*3], the matrix. +// +{ + double *a; + int i; + int j; + int mn; + + a = new double[m*3]; + + for ( j = 0; j < 3; j++ ) + { + for ( i = 0; i < m; i++ ) + { + a[i+j*m] = 0.0; + } + } + + mn = i4_min ( m, n ); + + j = 0; + for ( i = 1; i < mn; i++ ) + { + a[i+j*m] = -1.0; + } + + j = 1; + for ( i = 0; i < mn; i++ ) + { + a[i+j*m] = 2.0; + } + + j = 2; + for ( i = 0; i < mn -1; i++ ) + { + a[i+j*m] = -1.0; + } + + if ( m < n ) + { + i = mn - 1; + j = 2; + a[i+j*m] = -1.0; + } + else if ( n < m ) + { + i = mn; + j = 0; + a[i+j*m] = -1.0; + } + + return a; +} +//****************************************************************************80 + +double *r83t_mv ( int m, int n, double a[], double x[] ) + +//****************************************************************************80 +// +// Purpose: +// +// R83T_MV multiplies a R83T matrix times a vector. +// +// Licensing: +// +// This code is distributed under the GNU LGPL license. +// +// Modified: +// +// 18 June 2014 +// +// Author: +// +// John Burkardt +// +// Parameters: +// +// Input, int M, N, the number of rows and columns. +// +// Input, double A[M*3], the matrix. +// +// Input, double X[N], the vector to be multiplied by A. +// +// Output, double R83T_MV[M], the product A * x. +// +{ + double *b; + int i; + int j; + int mn; + + b = new double[m]; + + for ( i = 0; i < m; i++ ) + { + b[i] = 0.0; + } + + if ( n == 1 ) + { + i = 0; + j = 1; + b[0] = a[i+j*m] * x[0]; + if ( 1 < m ) + { + i = 1; + j = 0; + b[1] = a[i+j*m] * x[0]; + } + return b; + } + + mn = i4_min ( m, n ); + + b[0] = a[0+1*m] * x[0] + + a[0+2*m] * x[1]; + + for ( i = 1; i < mn - 1; i++ ) + { + b[i] = a[i+0*m] * x[i-1] + + a[i+1*m] * x[i] + + a[i+2*m] * x[i+1]; + } + b[mn-1] = a[mn-1+0*m] * x[mn-2] + + a[mn-1+1*m] * x[mn-1]; + + if ( n < m ) + { + b[mn] = b[mn] + a[mn+0*m] * x[mn-1]; + } + else if ( m < n ) + { + b[mn-1] = b[mn-1] + a[mn-1+2*m] * x[mn]; + } + + return b; +} +//****************************************************************************80 + +double *r83t_res ( int m, int n, double a[], double x[], double b[] ) + +//****************************************************************************80 +// +// Purpose: +// +// R83T_RES computes the residual R = B-A*X for R83T matrices. +// +// Licensing: +// +// This code is distributed under the GNU LGPL license. +// +// Modified: +// +// 18 June 2014 +// +// Author: +// +// John Burkardt +// +// Parameters: +// +// Input, int M, the number of rows of the matrix. +// M must be positive. +// +// Input, int N, the number of columns of the matrix. +// N must be positive. +// +// Input, double A[M*3], the matrix. +// +// Input, double X[N], the vector to be multiplied by A. +// +// Input, double B[M], the desired result A * x. +// +// Output, double R83T_RES[M], the residual R = B - A * X. +// +{ + int i; + double *r; + + r = r83t_mv ( m, n, a, x ); + + for ( i = 0; i < m; i++ ) + { + r[i] = b[i] - r[i]; + } + + return r; +} +//****************************************************************************80 + +void r8ge_cg ( int n, double a[], double b[], double x[] ) + +//****************************************************************************80 +// +// Purpose: +// +// R8GE_CG uses the conjugate gradient method on an R8GE system. +// +// Discussion: +// +// The R8GE storage format is used for a general M by N matrix. A storage +// space is made for each entry. The two dimensional logical +// array can be thought of as a vector of M*N entries, starting with +// the M entries in the column 1, then the M entries in column 2 +// and so on. Considered as a vector, the entry A(I,J) is then stored +// in vector location I+(J-1)*M. +// +// The matrix A must be a positive definite symmetric band matrix. +// +// The method is designed to reach the solution after N computational +// steps. However, roundoff may introduce unacceptably large errors for +// some problems. In such a case, calling the routine again, using +// the computed solution as the new starting estimate, should improve +// the results. +// +// Licensing: +// +// This code is distributed under the GNU LGPL license. +// +// Modified: +// +// 05 June 2014 +// +// Author: +// +// John Burkardt +// +// Reference: +// +// Frank Beckman, +// The Solution of Linear Equations by the Conjugate Gradient Method, +// in Mathematical Methods for Digital Computers, +// edited by John Ralston, Herbert Wilf, +// Wiley, 1967, +// ISBN: 0471706892, +// LC: QA76.5.R3. +// +// Parameters: +// +// Input, int N, the order of the matrix. +// N must be positive. +// +// Input, double A[N*N], the matrix. +// +// Input, double B[N], the right hand side vector. +// +// Input/output, double X[N]. +// On input, an estimate for the solution, which may be 0. +// On output, the approximate solution vector. +// +{ + double alpha; + double *ap; + double beta; + int i; + int it; + double *p; + double pap; + double pr; + double *r; + double rap; +// +// Initialize +// AP = A * x, +// R = b - A * x, +// P = b - A * x. +// + ap = r8ge_mv ( n, n, a, x ); + + r = new double[n]; + for ( i = 0; i < n; i++ ) + { + r[i] = b[i] - ap[i]; + } + + p = new double[n]; + for ( i = 0; i < n; i++ ) + { + p[i] = b[i] - ap[i]; + } +// +// Do the N steps of the conjugate gradient method. +// + for ( it = 1; it <= n; it++ ) + { +// +// Compute the matrix*vector product AP=A*P. +// + delete [] ap; + ap = r8ge_mv ( n, n, a, p ); +// +// Compute the dot products +// PAP = P*AP, +// PR = P*R +// Set +// ALPHA = PR / PAP. +// + pap = r8vec_dot_product ( n, p, ap ); + pr = r8vec_dot_product ( n, p, r ); + + if ( pap == 0.0 ) + { + delete [] ap; + break; + } + + alpha = pr / pap; +// +// Set +// X = X + ALPHA * P +// R = R - ALPHA * AP. +// + for ( i = 0; i < n; i++ ) + { + x[i] = x[i] + alpha * p[i]; + } + for ( i = 0; i < n; i++ ) + { + r[i] = r[i] - alpha * ap[i]; + } +// +// Compute the vector dot product +// RAP = R*AP +// Set +// BETA = - RAP / PAP. +// + rap = r8vec_dot_product ( n, r, ap ); + + beta = - rap / pap; +// +// Update the perturbation vector +// P = R + BETA * P. +// + for ( i = 0; i < n; i++ ) + { + p[i] = r[i] + beta * p[i]; + } + } + + delete [] p; + delete [] r; + + return; +} +//****************************************************************************80 + +double *r8ge_dif2 ( int m, int n ) + +//****************************************************************************80 +// +// Purpose: +// +// R8GE_DIF2 returns the DIF2 matrix in R8GE format. +// +// Example: +// +// N = 5 +// +// 2 -1 . . . +// -1 2 -1 . . +// . -1 2 -1 . +// . . -1 2 -1 +// . . . -1 2 +// +// Properties: +// +// A is banded, with bandwidth 3. +// +// A is tridiagonal. +// +// Because A is tridiagonal, it has property A (bipartite). +// +// A is a special case of the TRIS or tridiagonal scalar matrix. +// +// A is integral, therefore det ( A ) is integral, and +// det ( A ) * inverse ( A ) is integral. +// +// A is Toeplitz: constant along diagonals. +// +// A is symmetric: A' = A. +// +// Because A is symmetric, it is normal. +// +// Because A is normal, it is diagonalizable. +// +// A is persymmetric: A(I,J) = A(N+1-J,N+1-I). +// +// A is positive definite. +// +// A is an M matrix. +// +// A is weakly diagonally dominant, but not strictly diagonally dominant. +// +// A has an LU factorization A = L * U, without pivoting. +// +// The matrix L is lower bidiagonal with subdiagonal elements: +// +// L(I+1,I) = -I/(I+1) +// +// The matrix U is upper bidiagonal, with diagonal elements +// +// U(I,I) = (I+1)/I +// +// and superdiagonal elements which are all -1. +// +// A has a Cholesky factorization A = L * L', with L lower bidiagonal. +// +// L(I,I) = sqrt ( (I+1) / I ) +// L(I,I-1) = -sqrt ( (I-1) / I ) +// +// The eigenvalues are +// +// LAMBDA(I) = 2 + 2 * COS(I*PI/(N+1)) +// = 4 SIN^2(I*PI/(2*N+2)) +// +// The corresponding eigenvector X(I) has entries +// +// X(I)(J) = sqrt(2/(N+1)) * sin ( I*J*PI/(N+1) ). +// +// Simple linear systems: +// +// x = (1,1,1,...,1,1), A*x=(1,0,0,...,0,1) +// +// x = (1,2,3,...,n-1,n), A*x=(0,0,0,...,0,n+1) +// +// det ( A ) = N + 1. +// +// The value of the determinant can be seen by induction, +// and expanding the determinant across the first row: +// +// det ( A(N) ) = 2 * det ( A(N-1) ) - (-1) * (-1) * det ( A(N-2) ) +// = 2 * N - (N-1) +// = N + 1 +// +// Licensing: +// +// This code is distributed under the GNU LGPL license. +// +// Modified: +// +// 05 July 2000 +// +// Author: +// +// John Burkardt +// +// Reference: +// +// Robert Gregory, David Karney, +// A Collection of Matrices for Testing Computational Algorithms, +// Wiley, 1969, +// ISBN: 0882756494, +// LC: QA263.68 +// +// Morris Newman, John Todd, +// Example A8, +// The evaluation of matrix inversion programs, +// Journal of the Society for Industrial and Applied Mathematics, +// Volume 6, Number 4, pages 466-476, 1958. +// +// John Todd, +// Basic Numerical Mathematics, +// Volume 2: Numerical Algebra, +// Birkhauser, 1980, +// ISBN: 0817608117, +// LC: QA297.T58. +// +// Joan Westlake, +// A Handbook of Numerical Matrix Inversion and Solution of +// Linear Equations, +// John Wiley, 1968, +// ISBN13: 978-0471936756, +// LC: QA263.W47. +// +// Parameters: +// +// Input, int M, N, the order of the matrix. +// +// Output, double R8GE_DIF2[M*N], the matrix. +// +{ + double *a; + int i; + int j; + + a = new double[m*n]; + + for ( j = 0; j < n; j++ ) + { + for ( i = 0; i < m; i++ ) + { + if ( j == i - 1 ) + { + a[i+j*m] = -1.0; + } + else if ( j == i ) + { + a[i*j*m] = 2.0; + } + else if ( j == i + 1 ) + { + a[i+j*m] = -1.0; + } + else + { + a[i+j*m] = 0.0; + } + } + } + + return a; +} +//****************************************************************************80 + +double *r8ge_mv ( int m, int n, double a[], double x[] ) + +//****************************************************************************80 +// +// Purpose: +// +// R8GE_MV multiplies an R8GE matrix by an R8VEC. +// +// Discussion: +// +// The R8GE storage format is used for a general M by N matrix. A storage +// space is made for each entry. The two dimensional logical +// array can be thought of as a vector of M*N entries, starting with +// the M entries in the column 1, then the M entries in column 2 +// and so on. Considered as a vector, the entry A(I,J) is then stored +// in vector location I+(J-1)*M. +// +// R8GE storage is used by LINPACK and LAPACK. +// +// Licensing: +// +// This code is distributed under the GNU LGPL license. +// +// Modified: +// +// 05 July 2014 +// +// Author: +// +// John Burkardt +// +// Parameters: +// +// Input, int M, the number of rows of the matrix. +// M must be positive. +// +// Input, int N, the number of columns of the matrix. +// N must be positive. +// +// Input, double A[M*N], the matrix. +// +// Input, double X[N], the vector to be multiplied by A. +// +// Output, double R8GE_MV[M], the product A * x. +// +{ + int i; + int j; + double *b; + + b = new double[m]; + + for ( i = 0; i < m; i++ ) + { + b[i] = 0.0; + for ( j = 0; j < n; j++ ) + { + b[i] = b[i] + a[i+j*m] * x[j]; + } + } + + return b; +} +//****************************************************************************80 + +double *r8ge_res ( int m, int n, double a[], double x[], double b[] ) + +//****************************************************************************80 +// +// Purpose: +// +// R8GE_RES computes the residual R = B-A*X for R8GE matrices. +// +// Licensing: +// +// This code is distributed under the GNU LGPL license. +// +// Modified: +// +// 05 June 2014 +// +// Author: +// +// John Burkardt +// +// Parameters: +// +// Input, int M, the number of rows of the matrix. +// M must be positive. +// +// Input, int N, the number of columns of the matrix. +// N must be positive. +// +// Input, double A[M*N], the matrix. +// +// Input, double X[N], the vector to be multiplied by A. +// +// Input, double B[M], the desired result A * x. +// +// Output, double R8GE_RES[M], the residual R = B - A * X. +// +{ + int i; + double *r; + + r = r8ge_mv ( m, n, a, x ); + for ( i = 0; i < m; i++ ) + { + r[i] = b[i] - r[i]; + } + + return r; +} +//****************************************************************************80 + +void r8mat_copy ( int m, int n, double a1[], double a2[] ) + +//****************************************************************************80 +// +// Purpose: +// +// R8MAT_COPY copies one R8MAT to another. +// +// Discussion: +// +// An R8MAT is a doubly dimensioned array of R8 values, stored as a vector +// in column-major order. +// +// Licensing: +// +// This code is distributed under the GNU LGPL license. +// +// Modified: +// +// 16 October 2005 +// +// Author: +// +// John Burkardt +// +// Parameters: +// +// Input, int M, N, the number of rows and columns. +// +// Input, double A1[M*N], the matrix to be copied. +// +// Output, double A2[M*N], the copy of A1. +// +{ + int i; + int j; + + for ( j = 0; j < n; j++ ) + { + for ( i = 0; i < m; i++ ) + { + a2[i+j*m] = a1[i+j*m]; + } + } + return; +} +//****************************************************************************80 + +void r8mat_house_axh ( int n, double a[], double v[] ) + +//****************************************************************************80 +// +// Purpose: +// +// R8MAT_HOUSE_AXH computes A*H where H is a compact Householder matrix. +// +// Discussion: +// +// An R8MAT is a doubly dimensioned array of double precision values, which +// may be stored as a vector in column-major order. +// +// The Householder matrix H(V) is defined by +// +// H(V) = I - 2 * v * v' / ( v' * v ) +// +// This routine is not particularly efficient. +// +// Licensing: +// +// This code is distributed under the GNU LGPL license. +// +// Modified: +// +// 07 July 2011 +// +// Author: +// +// John Burkardt +// +// Parameters: +// +// Input, int N, the order of A. +// +// Input/output, double A[N*N], on input, the matrix to be postmultiplied. +// On output, A has been replaced by A*H. +// +// Input, double V[N], a vector defining a Householder matrix. +// +{ + double *ah; + int i; + int j; + int k; + double v_normsq; + + v_normsq = 0.0; + for ( i = 0; i < n; i++ ) + { + v_normsq = v_normsq + v[i] * v[i]; + } +// +// Compute A*H' = A*H +// + ah = new double[n*n]; + + for ( j = 0; j < n; j++ ) + { + for ( i = 0; i < n; i++ ) + { + ah[i+j*n] = a[i+j*n]; + for ( k = 0; k < n; k++ ) + { + ah[i+j*n] = ah[i+j*n] - 2.0 * a[i+k*n] * v[k] * v[j] / v_normsq; + } + } + } +// +// Copy A = AH; +// + for ( j = 0; j < n; j++ ) + { + for ( i = 0; i < n; i++ ) + { + a[i+j*n] = ah[i+j*n]; + } + } + delete [] ah; + + return; +} +//****************************************************************************80 + +double *r8mat_identity_new ( int n ) + +//****************************************************************************80 +// +// Purpose: +// +// R8MAT_IDENTITY_NEW returns an identity matrix. +// +// Discussion: +// +// An R8MAT is a doubly dimensioned array of R8 values, stored as a vector +// in column-major order. +// +// Licensing: +// +// This code is distributed under the GNU LGPL license. +// +// Modified: +// +// 06 September 2005 +// +// Author: +// +// John Burkardt +// +// Parameters: +// +// Input, int N, the order of A. +// +// Output, double R8MAT_IDENTITY_NEW[N*N], the N by N identity matrix. +// +{ + double *a; + int i; + int j; + int k; + + a = new double[n*n]; + + k = 0; + for ( j = 0; j < n; j++ ) + { + for ( i = 0; i < n; i++ ) + { + if ( i == j ) + { + a[k] = 1.0; + } + else + { + a[k] = 0.0; + } + k = k + 1; + } + } + + return a; +} +//****************************************************************************80 + +void r8mat_print ( int m, int n, double a[], string title ) + +//****************************************************************************80 +// +// Purpose: +// +// R8MAT_PRINT prints an R8MAT. +// +// Discussion: +// +// An R8MAT is a doubly dimensioned array of R8 values, stored as a vector +// in column-major order. +// +// Entry A(I,J) is stored as A[I+J*M] +// +// Licensing: +// +// This code is distributed under the GNU LGPL license. +// +// Modified: +// +// 10 September 2009 +// +// Author: +// +// John Burkardt +// +// Parameters: +// +// Input, int M, the number of rows in A. +// +// Input, int N, the number of columns in A. +// +// Input, double A[M*N], the M by N matrix. +// +// Input, string TITLE, a title. +// +{ + r8mat_print_some ( m, n, a, 1, 1, m, n, title ); + + return; +} +//****************************************************************************80 + +void r8mat_print_some ( int m, int n, double a[], int ilo, int jlo, int ihi, + int jhi, string title ) + +//****************************************************************************80 +// +// Purpose: +// +// R8MAT_PRINT_SOME prints some of an R8MAT. +// +// Discussion: +// +// An R8MAT is a doubly dimensioned array of R8 values, stored as a vector +// in column-major order. +// +// Licensing: +// +// This code is distributed under the GNU LGPL license. +// +// Modified: +// +// 26 June 2013 +// +// Author: +// +// John Burkardt +// +// Parameters: +// +// Input, int M, the number of rows of the matrix. +// M must be positive. +// +// Input, int N, the number of columns of the matrix. +// N must be positive. +// +// Input, double A[M*N], the matrix. +// +// Input, int ILO, JLO, IHI, JHI, designate the first row and +// column, and the last row and column to be printed. +// +// Input, string TITLE, a title. +// +{ +# define INCX 5 + + int i; + int i2hi; + int i2lo; + int j; + int j2hi; + int j2lo; + + cout << "\n"; + cout << title << "\n"; + + if ( m <= 0 || n <= 0 ) + { + cout << "\n"; + cout << " (None)\n"; + return; + } +// +// Print the columns of the matrix, in strips of 5. +// + for ( j2lo = jlo; j2lo <= jhi; j2lo = j2lo + INCX ) + { + j2hi = j2lo + INCX - 1; + if ( n < j2hi ) + { + j2hi = n; + } + if ( jhi < j2hi ) + { + j2hi = jhi; + } + cout << "\n"; +// +// For each column J in the current range... +// +// Write the header. +// + cout << " Col: "; + for ( j = j2lo; j <= j2hi; j++ ) + { + cout << setw(7) << j - 1 << " "; + } + cout << "\n"; + cout << " Row\n"; + cout << "\n"; +// +// Determine the range of the rows in this strip. +// + if ( 1 < ilo ) + { + i2lo = ilo; + } + else + { + i2lo = 1; + } + if ( ihi < m ) + { + i2hi = ihi; + } + else + { + i2hi = m; + } + + for ( i = i2lo; i <= i2hi; i++ ) + { +// +// Print out (up to) 5 entries in row I, that lie in the current strip. +// + cout << setw(5) << i - 1 << ": "; + for ( j = j2lo; j <= j2hi; j++ ) + { + cout << setw(12) << a[i-1+(j-1)*m] << " "; + } + cout << "\n"; + } + } + + return; +# undef INCX +} +//****************************************************************************80 + +double *r8mat_zero_new ( int m, int n ) + +//****************************************************************************80 +// +// Purpose: +// +// R8MAT_ZERO_NEW returns a new zeroed R8MAT. +// +// Discussion: +// +// An R8MAT is a doubly dimensioned array of R8 values, stored as a vector +// in column-major order. +// +// Licensing: +// +// This code is distributed under the GNU LGPL license. +// +// Modified: +// +// 03 October 2005 +// +// Author: +// +// John Burkardt +// +// Parameters: +// +// Input, int M, N, the number of rows and columns. +// +// Output, double R8MAT_ZERO_NEW[M*N], the new zeroed matrix. +// +{ + double *a; + int i; + int j; + + a = new double[m*n]; + + for ( j = 0; j < n; j++ ) + { + for ( i = 0; i < m; i++ ) + { + a[i+j*m] = 0.0; + } + } + return a; +} +//****************************************************************************80 + +void r8pbu_cg ( int n, int mu, double a[], double b[], double x[] ) + +//****************************************************************************80 +// +// Purpose: +// +// R8PBU_CG uses the conjugate gradient method on a R8PBU system. +// +// Discussion: +// +// The R8PBU storage format is used for a symmetric positive definite band matrix. +// +// To save storage, only the diagonal and upper triangle of A is stored, +// in a compact diagonal format that preserves columns. +// +// The diagonal is stored in row MU+1 of the array. +// The first superdiagonal in row MU, columns 2 through N. +// The second superdiagonal in row MU-1, columns 3 through N. +// The MU-th superdiagonal in row 1, columns MU+1 through N. +// +// The matrix A must be a positive definite symmetric band matrix. +// +// The method is designed to reach the solution after N computational +// steps. However, roundoff may introduce unacceptably large errors for +// some problems. In such a case, calling the routine again, using +// the computed solution as the new starting estimate, should improve +// the results. +// +// Licensing: +// +// This code is distributed under the GNU LGPL license. +// +// Modified: +// +// 15 February 2013 +// +// Author: +// +// John Burkardt +// +// Reference: +// +// Frank Beckman, +// The Solution of Linear Equations by the Conjugate Gradient Method, +// in Mathematical Methods for Digital Computers, +// edited by John Ralston, Herbert Wilf, +// Wiley, 1967, +// ISBN: 0471706892, +// LC: QA76.5.R3. +// +// Parameters: +// +// Input, int N, the order of the matrix. +// N must be positive. +// +// Input, int MU, the number of superdiagonals. +// MU must be at least 0, and no more than N-1. +// +// Input, double A[(MU+1)*N], the R8PBU matrix. +// +// Input, double B[N], the right hand side vector. +// +// Input/output, double X[N]. +// On input, an estimate for the solution. +// On output, the approximate solution vector. +// +{ + double alpha; + double *ap; + double beta; + int i; + int it; + double *p; + double pap; + double pr; + double *r; + double rap; +// +// Initialize +// AP = A * x, +// R = b - A * x, +// P = b - A * x. +// + ap = r8pbu_mv ( n, n, mu, a, x ); + + r = new double[n]; + for ( i = 0; i < n; i++ ) + { + r[i] = b[i] - ap[i]; + } + + p = new double[n]; + for ( i = 0; i < n; i++ ) + { + p[i] = b[i] - ap[i]; + } +// +// Do the N steps of the conjugate gradient method. +// + for ( it = 1; it <= n; it++ ) + { +// +// Compute the matrix*vector product AP=A*P. +// + delete [] ap; + ap = r8pbu_mv ( n, n, mu, a, p ); +// +// Compute the dot products +// PAP = P*AP, +// PR = P*R +// Set +// ALPHA = PR / PAP. +// + pap = 0.0; + for ( i = 0; i < n; i++ ) + { + pap = pap + p[i] * ap[i]; + } + + if ( pap == 0.0 ) + { + delete [] ap; + break; + } + + pr = 0.0; + for ( i = 0; i < n; i++ ) + { + pr = pr + p[i] * r[i]; + } + alpha = pr / pap; +// +// Set +// X = X + ALPHA * P +// R = R - ALPHA * AP. +// + for ( i = 0; i < n; i++ ) + { + x[i] = x[i] + alpha * p[i]; + } + + for ( i = 0; i < n; i++ ) + { + r[i] = r[i] - alpha * ap[i]; + } +// +// Compute the vector dot product +// RAP = R*AP +// Set +// BETA = - RAP / PAP. +// + rap = 0.0; + for ( i = 0; i < n; i++ ) + { + rap = rap + r[i] * ap[i]; + } + beta = - rap / pap; +// +// Update the perturbation vector +// P = R + BETA * P. +// + for ( i = 0; i < n; i++ ) + { + p[i] = r[i] + beta * p[i]; + } + + } + + delete [] p; + delete [] r; + + return; +} +//****************************************************************************80 + +double *r8pbu_dif2 ( int m, int n, int mu ) + +//****************************************************************************80 +// +// Purpose: +// +// R8PBU_DIF2 returns the DIF2 matrix in R8PBU format. +// +// Example: +// +// N = 5 +// +// 2 -1 . . . +// -1 2 -1 . . +// . -1 2 -1 . +// . . -1 2 -1 +// . . . -1 2 +// +// Properties: +// +// A is banded, with bandwidth 3. +// +// A is tridiagonal. +// +// Because A is tridiagonal, it has property A (bipartite). +// +// A is a special case of the TRIS or tridiagonal scalar matrix. +// +// A is integral, therefore det ( A ) is integral, and +// det ( A ) * inverse ( A ) is integral. +// +// A is Toeplitz: constant along diagonals. +// +// A is symmetric: A' = A. +// +// Because A is symmetric, it is normal. +// +// Because A is normal, it is diagonalizable. +// +// A is persymmetric: A(I,J) = A(N+1-J,N+1-I. +// +// A is positive definite. +// +// A is an M matrix. +// +// A is weakly diagonally dominant, but not strictly diagonally dominant. +// +// A has an LU factorization A = L * U, without pivoting. +// +// The matrix L is lower bidiagonal with subdiagonal elements: +// +// L(I+1,I) = -I/(I+1) +// +// The matrix U is upper bidiagonal, with diagonal elements +// +// U(I,I) = (I+1)/I +// +// and superdiagonal elements which are all -1. +// +// A has a Cholesky factorization A = L * L', with L lower bidiagonal. +// +// L(I,I) = sqrt ( (I+1) / I ) +// L(I,I-1) = -sqrt ( (I-1) / I ) +// +// The eigenvalues are +// +// LAMBDA(I) = 2 + 2 * COS(I*PI/(N+1)) +// = 4 SIN^2(I*PI/(2*N+2)) +// +// The corresponding eigenvector X(I) has entries +// +// X(I)(J) = sqrt(2/(N+1)) * sin ( I*J*PI/(N+1) ). +// +// Simple linear systems: +// +// x = (1,1,1,...,1,1), A*x=(1,0,0,...,0,1) +// +// x = (1,2,3,...,n-1,n), A*x=(0,0,0,...,0,n+1) +// +// det ( A ) = N + 1. +// +// The value of the determinant can be seen by induction, +// and expanding the determinant across the first row: +// +// det ( A(N) ) = 2 * det ( A(N-1) ) - (-1) * (-1) * det ( A(N-2) ) +// = 2 * N - (N-1) +// = N + 1 +// +// Licensing: +// +// This code is distributed under the GNU LGPL license. +// +// Modified: +// +// 05 June 2014 +// +// Author: +// +// John Burkardt +// +// Reference: +// +// Robert Gregory, David Karney, +// A Collection of Matrices for Testing Computational Algorithms, +// Wiley, 1969, +// ISBN: 0882756494, +// LC: QA263.68 +// +// Morris Newman, John Todd, +// Example A8, +// The evaluation of matrix inversion programs, +// Journal of the Society for Industrial and Applied Mathematics, +// Volume 6, Number 4, pages 466-476, 1958. +// +// John Todd, +// Basic Numerical Mathematics, +// Volume 2: Numerical Algebra, +// Birkhauser, 1980, +// ISBN: 0817608117, +// LC: QA297.T58. +// +// Joan Westlake, +// A Handbook of Numerical Matrix Inversion and Solution of +// Linear Equations, +// John Wiley, 1968, +// ISBN13: 978-0471936756, +// LC: QA263.W47. +// +// Parameters: +// +// Input, int M, N, the number of rows and columns. +// +// Input, int MU, the number of superdiagonals. +// MU must be at least 0, and no more than N-1. +// +// Output, double R8PBU_DIF2[(MU+1)*N], the matrix. +// +{ + double *a; + int i; + int j; + + a = new double[(mu+1)*n]; + + for ( j = 0; j < n; j++ ) + { + for ( i = 0; i < mu + 1; i++ ) + { + a[i+j*(mu+1)] = 0.0; + } + } + for ( j = 1; j < n; j++ ) + { + i = mu - 1; + a[i+j*(mu+1)] = -1.0; + } + for ( j = 0; j < n; j++ ) + { + i = mu; + a[i+j*(mu+1)] = 2.0; + } + + return a; +} +//****************************************************************************80 + +double *r8pbu_mv ( int m, int n, int mu, double a[], double x[] ) + +//****************************************************************************80 +// +// Purpose: +// +// R8PBU_MV multiplies a R8PBU matrix times a vector. +// +// Discussion: +// +// The R8PBU storage format is used for a symmetric positive definite band matrix. +// +// To save storage, only the diagonal and upper triangle of A is stored, +// in a compact diagonal format that preserves columns. +// +// The diagonal is stored in row MU+1 of the array. +// The first superdiagonal in row MU, columns 2 through N. +// The second superdiagonal in row MU-1, columns 3 through N. +// The MU-th superdiagonal in row 1, columns MU+1 through N. +// +// Licensing: +// +// This code is distributed under the GNU LGPL license. +// +// Modified: +// +// 15 February 2013 +// +// Author: +// +// John Burkardt +// +// Parameters: +// +// Input, int M, N, the number of rows and columns. +// +// Input, int MU, the number of superdiagonals in the matrix. +// MU must be at least 0 and no more than N-1. +// +// Input, double A[(MU+1)*N], the matrix. +// +// Input, double X[N], the vector to be multiplied by A. +// +// Output, double R8PBU_MV[M], the result vector A * x. +// +{ + double *b; + int i; + int ieqn; + int j; + + b = new double[m]; +// +// Multiply X by the diagonal of the matrix. +// + for ( j = 0; j < n; j++ ) + { + b[j] = a[mu+j*(mu+1)] * x[j]; + } +// +// Multiply X by the superdiagonals of the matrix. +// + for ( i = mu; 1 <= i; i-- ) + { + for ( j = mu+2-i; j <= n; j++ ) + { + ieqn = i + j - mu - 1; + b[ieqn-1] = b[ieqn-1] + a[i-1+(j-1)*(mu+1)] * x[j-1]; + b[j-1] = b[j-1] + a[i-1+(j-1)*(mu+1)] * x[ieqn-1]; + } + } + + return b; +} +//****************************************************************************80 + +double *r8pbu_res ( int m, int n, int mu, double a[], double x[], double b[] ) + +//****************************************************************************80 +// +// Purpose: +// +// R8PBU_RES computes the residual R = B-A*X for R8PBU matrices. +// +// Licensing: +// +// This code is distributed under the GNU LGPL license. +// +// Modified: +// +// 05 June 2014 +// +// Author: +// +// John Burkardt +// +// Parameters: +// +// Input, int M, the number of rows of the matrix. +// M must be positive. +// +// Input, int N, the number of columns of the matrix. +// N must be positive. +// +// Input, int MU, the number of superdiagonals in the matrix. +// MU must be at least 0 and no more than N-1. +// +// Input, double A[(MU+1)*N], the matrix. +// +// Input, double X[N], the vector to be multiplied by A. +// +// Input, double B[M], the desired result A * x. +// +// Output, double R8PBU_RES[M], the residual R = B - A * X. +// +{ + int i; + double *r; + + r = r8pbu_mv ( m, n, mu, a, x ); + for ( i = 0; i < m; i++ ) + { + r[i] = b[i] - r[i]; + } + + return r; +} +//****************************************************************************80 + +void r8sd_cg ( int n, int ndiag, int offset[], double a[], double b[], + double x[] ) + +//****************************************************************************80 +// +// Purpose: +// +// R8SD_CG uses the conjugate gradient method on a R8SD linear system. +// +// Discussion: +// +// The R8SD storage format is used for symmetric matrices whose only nonzero entries +// occur along a few diagonals, but for which these diagonals are not all +// close enough to the main diagonal for band storage to be efficient. +// +// In that case, we assign the main diagonal the offset value 0, and +// each successive superdiagonal gets an offset value 1 higher, until +// the highest superdiagonal (the A(1,N) entry) is assigned the offset N-1. +// +// Assuming there are NDIAG nonzero diagonals (ignoring subdiagonals!), +// we then create an array B that has N rows and NDIAG columns, and simply +// "collapse" the matrix A to the left: +// +// For the conjugate gradient method to be applicable, the matrix A must +// be a positive definite symmetric matrix. +// +// The method is designed to reach the solution to the linear system +// A * x = b +// after N computational steps. However, roundoff may introduce +// unacceptably large errors for some problems. In such a case, +// calling the routine a second time, using the current solution estimate +// as the new starting guess, should result in improved results. +// +// Licensing: +// +// This code is distributed under the GNU LGPL license. +// +// Modified: +// +// 16 February 2013 +// +// Author: +// +// John Burkardt +// +// Reference: +// +// Frank Beckman, +// The Solution of Linear Equations by the Conjugate Gradient Method, +// in Mathematical Methods for Digital Computers, +// edited by John Ralston, Herbert Wilf, +// Wiley, 1967, +// ISBN: 0471706892, +// LC: QA76.5.R3. +// +// Parameters: +// +// Input, int N, the order of the matrix. +// N must be positive. +// +// Input, int NDIAG, the number of diagonals that are stored. +// NDIAG must be at least 1 and no more than N. +// +// Input, int OFFSET[NDIAG], the offsets for the diagonal storage. +// +// Input, double A[N*NDIAG], the matrix. +// +// Input, double B[N], the right hand side vector. +// +// Input/output, double X[N]. +// On input, an estimate for the solution, which may be 0. +// On output, the approximate solution vector. +// +{ + double alpha; + double *ap; + double beta; + int i; + int it; + double *p; + double pap; + double pr; + double *r; + double rap; +// +// Initialize +// AP = A * x, +// R = b - A * x, +// P = b - A * x. +// + ap = r8sd_mv ( n, n, ndiag, offset, a, x ); + + r = new double[n]; + for ( i = 0; i < n; i++ ) + { + r[i] = b[i] - ap[i]; + } + + p = new double[n]; + for ( i = 0; i < n; i++ ) + { + p[i] = b[i] - ap[i]; + } +// +// Do the N steps of the conjugate gradient method. +// + + for ( it = 1; it < n; it++ ) + { +// +// Compute the matrix*vector product AP = A*P. +// + delete [] ap; + ap = r8sd_mv ( n, n, ndiag, offset, a, p ); +// +// Compute the dot products +// PAP = P*AP, +// PR = P*R +// Set +// ALPHA = PR / PAP. +// + pap = r8vec_dot_product ( n, p, ap ); + + if ( pap == 0.0 ) + { + delete [] ap; + break; + } + + pr = r8vec_dot_product ( n, p, r ); + + alpha = pr / pap; +// +// Set +// X = X + ALPHA * P +// R = R - ALPHA * AP. +// + for ( i = 0; i < n; i++ ) + { + x[i] = x[i] + alpha * p[i]; + } + for ( i = 0; i < n; i++ ) + { + r[i] = r[i] - alpha * ap[i]; + } +// +// Compute the vector dot product +// RAP = R*AP +// Set +// BETA = - RAP / PAP. +// + rap = r8vec_dot_product ( n, r, ap ); + + beta = -rap / pap; +// +// Update the perturbation vector +// P = R + BETA * P. +// + for ( i = 0; i < n; i++ ) + { + p[i] = r[i] + beta * p[i]; + } + } + + delete [] p; + delete [] r; + + return; +} +//****************************************************************************80 + +double *r8sd_dif2 ( int m, int n, int ndiag, int offset[] ) + +//****************************************************************************80 +// +// Purpose: +// +// R8SD_DIF2 returns the DIF2 matrix in R8SD format. +// +// Example: +// +// N = 5 +// +// 2 -1 . . . +// -1 2 -1 . . +// . -1 2 -1 . +// . . -1 2 -1 +// . . . -1 2 +// +// Properties: +// +// A is banded, with bandwidth 3. +// +// A is tridiagonal. +// +// Because A is tridiagonal, it has property A (bipartite). +// +// A is a special case of the TRIS or tridiagonal scalar matrix. +// +// A is integral, therefore det ( A ) is integral, and +// det ( A ) * inverse ( A ) is integral. +// +// A is Toeplitz: constant along diagonals. +// +// A is symmetric: A' = A. +// +// Because A is symmetric, it is normal. +// +// Because A is normal, it is diagonalizable. +// +// A is persymmetric: A(I,J) = A(N+1-J,N+1-I. +// +// A is positive definite. +// +// A is an M matrix. +// +// A is weakly diagonally dominant, but not strictly diagonally dominant. +// +// A has an LU factorization A = L * U, without pivoting. +// +// The matrix L is lower bidiagonal with subdiagonal elements: +// +// L(I+1,I) = -I/(I+1) +// +// The matrix U is upper bidiagonal, with diagonal elements +// +// U(I,I) = (I+1)/I +// +// and superdiagonal elements which are all -1. +// +// A has a Cholesky factorization A = L * L', with L lower bidiagonal. +// +// L(I,I) = sqrt ( (I+1) / I ) +// L(I,I-1) = -sqrt ( (I-1) / I ) +// +// The eigenvalues are +// +// LAMBDA(I) = 2 + 2 * COS(I*PI/(N+1)) +// = 4 SIN^2(I*PI/(2*N+2)) +// +// The corresponding eigenvector X(I) has entries +// +// X(I)(J) = sqrt(2/(N+1)) * sin ( I*J*PI/(N+1) ). +// +// Simple linear systems: +// +// x = (1,1,1,...,1,1), A*x=(1,0,0,...,0,1) +// +// x = (1,2,3,...,n-1,n), A*x=(0,0,0,...,0,n+1) +// +// det ( A ) = N + 1. +// +// The value of the determinant can be seen by induction, +// and expanding the determinant across the first row: +// +// det ( A(N) ) = 2 * det ( A(N-1) ) - (-1) * (-1) * det ( A(N-2) ) +// = 2 * N - (N-1) +// = N + 1 +// +// Licensing: +// +// This code is distributed under the GNU LGPL license. +// +// Modified: +// +// 05 June 2014 +// +// Author: +// +// John Burkardt +// +// Reference: +// +// Robert Gregory, David Karney, +// A Collection of Matrices for Testing Computational Algorithms, +// Wiley, 1969, +// ISBN: 0882756494, +// LC: QA263.68 +// +// Morris Newman, John Todd, +// Example A8, +// The evaluation of matrix inversion programs, +// Journal of the Society for Industrial and Applied Mathematics, +// Volume 6, Number 4, pages 466-476, 1958. +// +// John Todd, +// Basic Numerical Mathematics, +// Volume 2: Numerical Algebra, +// Birkhauser, 1980, +// ISBN: 0817608117, +// LC: QA297.T58. +// +// Joan Westlake, +// A Handbook of Numerical Matrix Inversion and Solution of +// Linear Equations, +// John Wiley, 1968, +// ISBN13: 978-0471936756, +// LC: QA263.W47. +// +// Parameters: +// +// Input, int M, N, the number of rows and columns. +// +// Input, int NDIAG, the number of diagonals available for storage. +// +// Input, int OFFSET[NDIAG], the indices of the diagonals. It is +// presumed that OFFSET[0] = 0 and OFFSET[1] = 1. +// +// Output, double R8SD_DIF2[N*NDIAG], the matrix. +// +{ + double *a; + int i; + int j; + + a = new double[n*ndiag]; + + for ( j = 0; j < ndiag; j++ ) + { + for ( i = 0; i < n; i++ ) + { + a[i+j*n] = 0.0; + } + } + + for ( i = 0; i < n; i++ ) + { + j = 0; + a[i+j*ndiag] = 2.0; + } + for ( i = 0; i < n - 1; i++ ) + { + j = 1; + a[i+j*ndiag] = -1.0; + } + + return a; +} +//****************************************************************************80 + +double *r8sd_mv ( int m, int n, int ndiag, int offset[], double a[], + double x[] ) + +//****************************************************************************80 +// +// Purpose: +// +// R8SD_MV multiplies a R8SD matrix times a vector. +// +// Discussion: +// +// The R8SD storage format is used for symmetric matrices whose only nonzero entries +// occur along a few diagonals, but for which these diagonals are not all +// close enough to the main diagonal for band storage to be efficient. +// +// In that case, we assign the main diagonal the offset value 0, and +// each successive superdiagonal gets an offset value 1 higher, until +// the highest superdiagonal (the A(1,N) entry) is assigned the offset N-1. +// +// Assuming there are NDIAG nonzero diagonals (ignoring subdiagonals!), +// we then create an array B that has N rows and NDIAG columns, and simply +// "collapse" the matrix A to the left. +// +// Example: +// +// The "offset" value is printed above each column. +// +// Original matrix New Matrix +// +// 0 1 2 3 4 5 0 1 3 5 +// +// 11 12 0 14 0 16 11 12 14 16 +// 21 22 23 0 25 0 22 23 25 -- +// 0 32 33 34 0 36 33 34 36 -- +// 41 0 43 44 45 0 44 45 -- -- +// 0 52 0 54 55 56 55 56 -- -- +// 61 0 63 0 65 66 66 -- -- -- +// +// Licensing: +// +// This code is distributed under the GNU LGPL license. +// +// Modified: +// +// 16 February 2013 +// +// Author: +// +// John Burkardt +// +// Parameters: +// +// Input, int M, N, the number of rows and columns. +// +// Input, int NDIAG, the number of diagonals that are stored. +// NDIAG must be at least 1 and no more than N. +// +// Input, int OFFSET[NDIAG], the offsets for the diagonal storage. +// +// Input, double A[N*NDIAG], the matrix. +// +// Input, double X[N], the vector to be multiplied by A. +// +// Output, double R8SD_MV[N], the product A * x. +// +{ + double *b; + int i; + int j; + int jdiag; + + b = new double[m]; + + for ( i = 0; i < m; i++ ) + { + b[i] = 0.0; + } + + for ( i = 0; i < n; i++ ) + { + for ( jdiag = 0; jdiag < ndiag; jdiag++ ) + { + j = i + offset[jdiag]; + if ( 0 <= j && j < n ) + { + b[i] = b[i] + a[i+jdiag*n] * x[j]; + if ( offset[jdiag] != 0 ) + { + b[j] = b[j] + a[i+jdiag*n] * x[i]; + } + } + } + } + + return b; +} +//****************************************************************************80 + +double *r8sd_res ( int m, int n, int ndiag, int offset[], double a[], + double x[], double b[] ) + +//****************************************************************************80 +// +// Purpose: +// +// R8SD_RES computes the residual R = B-A*X for R8SD matrices. +// +// Licensing: +// +// This code is distributed under the GNU LGPL license. +// +// Modified: +// +// 05 June 2014 +// +// Author: +// +// John Burkardt +// +// Parameters: +// +// Input, int M, the number of rows of the matrix. +// M must be positive. +// +// Input, int N, the number of columns of the matrix. +// N must be positive. +// +// Input, int NDIAG, the number of diagonals that are stored. +// NDIAG must be at least 1 and no more than N. +// +// Input, int OFFSET[NDIAG], the offsets for the diagonal storage. +// +// Input, double A[N*NDIAG], the matrix. +// +// Input, double X[N], the vector to be multiplied by A. +// +// Input, double B[M], the desired result A * x. +// +// Output, double R8SD_RES[M], the residual R = B - A * X. +// +{ + int i; + double *r; + + r = r8sd_mv ( m, n, ndiag, offset, a, x ); + + for ( i = 0; i < m; i++ ) + { + r[i] = b[i] - r[i]; + } + + return r; +} +//****************************************************************************80 + +void r8sp_cg ( int n, int nz_num, int row[], int col[], double a[], + double b[], double x[] ) + +//****************************************************************************80 +// +// Purpose: +// +// R8SP_CG uses the conjugate gradient method on a R8SP linear system. +// +// Discussion: +// +// The R8SP storage format stores the row, column and value of each nonzero +// +// It is possible that a pair of indices (I,J) may occur more than +// once. Presumably, in this case, the intent is that the actual value +// of A(I,J) is the sum of all such entries. This is not a good thing +// to do, but I seem to have come across this in MATLAB. +// +// The R8SP format is used by CSPARSE ("sparse triplet"), DLAP/SLAP +// (nonsymmetric case), by MATLAB, and by SPARSEKIT ("COO" format). +// +// For the conjugate gradient method to be applicable, the matrix A must +// be a positive definite symmetric matrix. +// +// The method is designed to reach the solution to the linear system +// A * x = b +// after N computational steps. However, roundoff may introduce +// unacceptably large errors for some problems. In such a case, +// calling the routine a second time, using the current solution estimate +// as the new starting guess, should result in improved results. +// +// Licensing: +// +// This code is distributed under the GNU LGPL license. +// +// Modified: +// +// 05 June 2014 +// +// Author: +// +// John Burkardt +// +// Reference: +// +// Frank Beckman, +// The Solution of Linear Equations by the Conjugate Gradient Method, +// in Mathematical Methods for Digital Computers, +// edited by John Ralston, Herbert Wilf, +// Wiley, 1967, +// ISBN: 0471706892, +// LC: QA76.5.R3. +// +// Parameters: +// +// Input, int N, the order of the matrix. +// N must be positive. +// +// Input, int NZ_NUM, the number of nonzero elements in the matrix. +// +// Input, int ROW[NZ_NUM], COL[NZ_NUM], the row and column indices +// of the nonzero elements. +// +// Input, double A[NZ_NUM], the nonzero elements of the matrix. +// +// Input, double B[N], the right hand side vector. +// +// Input/output, double X[N]. +// On input, an estimate for the solution, which may be 0. +// On output, the approximate solution vector. +// +{ + double alpha; + double *ap; + double beta; + int i; + int it; + double *p; + double pap; + double pr; + double *r; + double rap; +// +// Initialize +// AP = A * x, +// R = b - A * x, +// P = b - A * x. +// + ap = r8sp_mv ( n, n, nz_num, row, col, a, x ); + + r = new double[n]; + for ( i = 0; i < n; i++ ) + { + r[i] = b[i] - ap[i]; + } + + p = new double[n]; + for ( i = 0; i < n; i++ ) + { + p[i] = b[i] - ap[i]; + } +// +// Do the N steps of the conjugate gradient method. +// + for ( it = 1; it <= n; it++ ) + { +// +// Compute the matrix*vector product AP = A*P. +// + delete [] ap; + ap = r8sp_mv ( n, n, nz_num, row, col, a, p ); +// +// Compute the dot products +// PAP = P*AP, +// PR = P*R +// Set +// ALPHA = PR / PAP. +// + pap = r8vec_dot_product ( n, p, ap ); + + if ( pap == 0.0 ) + { + delete [] ap; + break; + } + + pr = r8vec_dot_product ( n, p, r ); + + alpha = pr / pap; +// +// Set +// X = X + ALPHA * P +// R = R - ALPHA * AP. +// + for ( i = 0; i < n; i++ ) + { + x[i] = x[i] + alpha * p[i]; + } + for ( i = 0; i < n; i++ ) + { + r[i] = r[i] - alpha * ap[i]; + } +// +// Compute the vector dot product +// RAP = R*AP +// Set +// BETA = - RAP / PAP. +// + rap = r8vec_dot_product ( n, r, ap ); + + beta = -rap / pap; +// +// Update the perturbation vector +// P = R + BETA * P. +// + for ( i = 0; i < n; i++ ) + { + p[i] = r[i] + beta * p[i]; + } + } + + delete [] p; + delete [] r; + + return; +} +//****************************************************************************80 + +double *r8sp_dif2 ( int m, int n, int nz_num, int row[], int col[] ) + +//****************************************************************************80 +// +// Purpose: +// +// R8SP_DIF2 returns the DIF2 matrix in R8SP format. +// +// Example: +// +// N = 5 +// +// 2 -1 . . . +// -1 2 -1 . . +// . -1 2 -1 . +// . . -1 2 -1 +// . . . -1 2 +// +// Properties: +// +// A is banded, with bandwidth 3. +// +// A is tridiagonal. +// +// Because A is tridiagonal, it has property A (bipartite). +// +// A is a special case of the TRIS or tridiagonal scalar matrix. +// +// A is integral, therefore det ( A ) is integral, and +// det ( A ) * inverse ( A ) is integral. +// +// A is Toeplitz: constant along diagonals. +// +// A is symmetric: A' = A. +// +// Because A is symmetric, it is normal. +// +// Because A is normal, it is diagonalizable. +// +// A is persymmetric: A(I,J) = A(N+1-J,N+1-I. +// +// A is positive definite. +// +// A is an M matrix. +// +// A is weakly diagonally dominant, but not strictly diagonally dominant. +// +// A has an LU factorization A = L * U, without pivoting. +// +// The matrix L is lower bidiagonal with subdiagonal elements: +// +// L(I+1,I) = -I/(I+1) +// +// The matrix U is upper bidiagonal, with diagonal elements +// +// U(I,I) = (I+1)/I +// +// and superdiagonal elements which are all -1. +// +// A has a Cholesky factorization A = L * L', with L lower bidiagonal. +// +// L(I,I) = sqrt ( (I+1) / I ) +// L(I,I-1) = -sqrt ( (I-1) / I ) +// +// The eigenvalues are +// +// LAMBDA(I) = 2 + 2 * COS(I*PI/(N+1)) +// = 4 SIN^2(I*PI/(2*N+2)) +// +// The corresponding eigenvector X(I) has entries +// +// X(I)(J) = sqrt(2/(N+1)) * sin ( I*J*PI/(N+1) ). +// +// Simple linear systems: +// +// x = (1,1,1,...,1,1), A*x=(1,0,0,...,0,1) +// +// x = (1,2,3,...,n-1,n), A*x=(0,0,0,...,0,n+1) +// +// det ( A ) = N + 1. +// +// The value of the determinant can be seen by induction, +// and expanding the determinant across the first row: +// +// det ( A(N) ) = 2 * det ( A(N-1) ) - (-1) * (-1) * det ( A(N-2) ) +// = 2 * N - (N-1) +// = N + 1 +// +// Licensing: +// +// This code is distributed under the GNU LGPL license. +// +// Modified: +// +// 05 June 2014 +// +// Author: +// +// John Burkardt +// +// Reference: +// +// Robert Gregory, David Karney, +// A Collection of Matrices for Testing Computational Algorithms, +// Wiley, 1969, +// ISBN: 0882756494, +// LC: QA263.68 +// +// Morris Newman, John Todd, +// Example A8, +// The evaluation of matrix inversion programs, +// Journal of the Society for Industrial and Applied Mathematics, +// Volume 6, Number 4, pages 466-476, 1958. +// +// John Todd, +// Basic Numerical Mathematics, +// Volume 2: Numerical Algebra, +// Birkhauser, 1980, +// ISBN: 0817608117, +// LC: QA297.T58. +// +// Joan Westlake, +// A Handbook of Numerical Matrix Inversion and Solution of +// Linear Equations, +// John Wiley, 1968, +// ISBN13: 978-0471936756, +// LC: QA263.W47. +// +// Parameters: +// +// Input, int M, N, the number of rows and columns. +// +// Input, int NZ_NUM, the number of nonzeros. +// +// Input, int ROW[NZ_NUM], COL[NZ_NUM], space in which the rows and columns +// of nonzero entries will be stored. +// +// Output, double R8SP_DIF2[NZ_NUM], the matrix. +// +{ + double *a; + int i; + int k; + int mn; + + a = new double[nz_num]; + + for ( k = 0; k < nz_num; k++ ) + { + row[k] = 0; + col[k] = 0; + a[k] = 0.0; + } + + mn = i4_min ( m, n ); + + k = 0; + for ( i = 0; i < mn; i++ ) + { + if ( 0 < i ) + { + row[k] = i; + col[k] = i - 1; + a[k] = -1.0; + k = k + 1; + } + + row[k] = i; + col[k] = i; + a[k] = 2.0; + k = k + 1; + + if ( i < n - 1 ) + { + row[k] = i; + col[k] = i + 1; + a[k] = -1.0; + k = k + 1; + } + } + + return a; +} +//****************************************************************************80 + +double *r8sp_mv ( int m, int n, int nz_num, int row[], int col[], + double a[], double x[] ) + +//****************************************************************************80 +// +// Purpose: +// +// R8SP_MV multiplies a R8SP matrix times a vector. +// +// Discussion: +// +// The R8SP storage format stores the row, column and value of each nonzero +// +// It is possible that a pair of indices (I,J) may occur more than +// once. Presumably, in this case, the intent is that the actual value +// of A(I,J) is the sum of all such entries. This is not a good thing +// to do, but I seem to have come across this in MATLAB. +// +// The R8SP format is used by CSPARSE ("sparse triplet"), DLAP/SLAP +// (nonsymmetric case), by MATLAB, and by SPARSEKIT ("COO" format). +// +// Licensing: +// +// This code is distributed under the GNU LGPL license. +// +// Modified: +// +// 17 February 2013 +// +// Author: +// +// John Burkardt +// +// Parameters: +// +// Input, int M, N, the number of rows and columns of the matrix. +// +// Input, int NZ_NUM, the number of nonzero elements in the matrix. +// +// Input, int ROW[NZ_NUM], COL[NZ_NUM], the row and column indices +// of the nonzero elements. +// +// Input, double A[NZ_NUM], the nonzero elements of the matrix. +// +// Input, double X[N], the vector to be multiplied by A. +// +// Output, double R8SP_MV[M], the product vector A*X. +// +{ + double *b; + int i; + int j; + int k; + + b = new double[m]; + + for ( i = 0; i < m; i++ ) + { + b[i] = 0.0; + } + + for ( k = 0; k < nz_num; k++ ) + { + i = row[k]; + j = col[k]; + b[i] = b[i] + a[k] * x[j]; + } + + return b; +} +//****************************************************************************80 + +double *r8sp_res ( int m, int n, int nz_num, int row[], int col[], double a[], + double x[], double b[] ) + +//****************************************************************************80 +// +// Purpose: +// +// R8SP_RES computes the residual R = B-A*X for R8SP matrices. +// +// Licensing: +// +// This code is distributed under the GNU LGPL license. +// +// Modified: +// +// 05 June 2014 +// +// Author: +// +// John Burkardt +// +// Parameters: +// +// Input, int M, the number of rows of the matrix. +// M must be positive. +// +// Input, int N, the number of columns of the matrix. +// N must be positive. +// +// Input, int NZ_NUM, the number of nonzeros. +// +// Input, int ROW[NZ_NUM], COL[NZ_NUM], the row and column indices. +// +// Input, double A[NZ_NUM], the values. +// +// Input, double X[N], the vector to be multiplied by A. +// +// Input, double B[M], the desired result A * x. +// +// Output, double R8SP_RES[M], the residual R = B - A * X. +// +{ + int i; + double *r; + + r = r8sp_mv ( m, n, nz_num, row, col, a, x ); + + for ( i = 0; i < m; i++ ) + { + r[i] = b[i] - r[i]; + } + + return r; +} +//****************************************************************************80 + +void r8vec_copy ( int n, double a1[], double a2[] ) + +//****************************************************************************80 +// +// Purpose: +// +// R8VEC_COPY copies an R8VEC. +// +// Discussion: +// +// An R8VEC is a vector of R8's. +// +// Licensing: +// +// This code is distributed under the GNU LGPL license. +// +// Modified: +// +// 03 July 2005 +// +// Author: +// +// John Burkardt +// +// Parameters: +// +// Input, int N, the number of entries in the vectors. +// +// Input, double A1[N], the vector to be copied. +// +// Output, double A2[N], the copy of A1. +// +{ + int i; + + for ( i = 0; i < n; i++ ) + { + a2[i] = a1[i]; + } + return; +} +//****************************************************************************80 + +double r8vec_dot_product ( int n, double a1[], double a2[] ) + +//****************************************************************************80 +// +// Purpose: +// +// R8VEC_DOT_PRODUCT computes the dot product of a pair of R8VEC's. +// +// Discussion: +// +// An R8VEC is a vector of R8's. +// +// Licensing: +// +// This code is distributed under the GNU LGPL license. +// +// Modified: +// +// 03 July 2005 +// +// Author: +// +// John Burkardt +// +// Parameters: +// +// Input, int N, the number of entries in the vectors. +// +// Input, double A1[N], A2[N], the two vectors to be considered. +// +// Output, double R8VEC_DOT_PRODUCT, the dot product of the vectors. +// +{ + int i; + double value; + + value = 0.0; + for ( i = 0; i < n; i++ ) + { + value = value + a1[i] * a2[i]; + } + return value; +} +//****************************************************************************80 + +double *r8vec_house_column ( int n, double a[], int k ) + +//****************************************************************************80 +// +// Purpose: +// +// R8VEC_HOUSE_COLUMN defines a Householder premultiplier that "packs" a column. +// +// Discussion: +// +// An R8VEC is a vector of R8's. +// +// The routine returns a vector V that defines a Householder +// premultiplier matrix H(V) that zeros out the subdiagonal entries of +// column K of the matrix A. +// +// H(V) = I - 2 * v * v' +// +// Licensing: +// +// This code is distributed under the GNU LGPL license. +// +// Modified: +// +// 08 October 2005 +// +// Author: +// +// John Burkardt +// +// Parameters: +// +// Input, int N, the order of the matrix A. +// +// Input, double A[N], column K of the matrix A. +// +// Input, int K, the column of the matrix to be modified. +// +// Output, double R8VEC_HOUSE_COLUMN[N], a vector of unit L2 norm which +// defines an orthogonal Householder premultiplier matrix H with the property +// that the K-th column of H*A is zero below the diagonal. +// +{ + int i; + double s; + double *v; + + v = r8vec_zero_new ( n ); + + if ( k < 1 || n <= k ) + { + return v; + } + + s = r8vec_norm ( n+1-k, a+k-1 ); + + if ( s == 0.0 ) + { + return v; + } + + v[k-1] = a[k-1] + fabs ( s ) * r8_sign ( a[k-1] ); + + r8vec_copy ( n-k, a+k, v+k ); + + s = r8vec_norm ( n-k+1, v+k-1 ); + + for ( i = k-1; i < n; i++ ) + { + v[i] = v[i] / s; + } + + return v; +} +//****************************************************************************80 + +double r8vec_norm ( int n, double a[] ) + +//****************************************************************************80 +// +// Purpose: +// +// R8VEC_NORM returns the L2 norm of an R8VEC. +// +// Discussion: +// +// An R8VEC is a vector of R8's. +// +// The vector L2 norm is defined as: +// +// R8VEC_NORM = sqrt ( sum ( 1 <= I <= N ) A(I)^2 ). +// +// Licensing: +// +// This code is distributed under the GNU LGPL license. +// +// Modified: +// +// 01 March 2003 +// +// Author: +// +// John Burkardt +// +// Parameters: +// +// Input, int N, the number of entries in A. +// +// Input, double A[N], the vector whose L2 norm is desired. +// +// Output, double R8VEC_NORM, the L2 norm of A. +// +{ + int i; + double v; + + v = 0.0; + + for ( i = 0; i < n; i++ ) + { + v = v + a[i] * a[i]; + } + v = sqrt ( v ); + + return v; +} +//****************************************************************************80 + +double r8vec_norm_affine ( int n, double v0[], double v1[] ) + +//****************************************************************************80 +// +// Purpose: +// +// R8VEC_NORM_AFFINE returns the affine L2 norm of an R8VEC. +// +// Discussion: +// +// The affine vector L2 norm is defined as: +// +// R8VEC_NORM_AFFINE(V0,V1) +// = sqrt ( sum ( 1 <= I <= N ) ( V1(I) - V0(I) )^2 ) +// +// Licensing: +// +// This code is distributed under the GNU LGPL license. +// +// Modified: +// +// 27 October 2010 +// +// Author: +// +// John Burkardt +// +// Parameters: +// +// Input, int N, the dimension of the vectors. +// +// Input, double V0[N], the base vector. +// +// Input, double V1[N], the vector. +// +// Output, double R8VEC_NORM_AFFINE, the affine L2 norm. +// +{ + int i; + double value; + + value = 0.0; + + for ( i = 0; i < n; i++ ) + { + value = value + ( v1[i] - v0[i] ) * ( v1[i] - v0[i] ); + } + value = sqrt ( value ); + + return value; +} +//****************************************************************************80 + +void r8vec_print ( int n, double a[], string title ) + +//****************************************************************************80 +// +// Purpose: +// +// R8VEC_PRINT prints an R8VEC. +// +// Discussion: +// +// An R8VEC is a vector of R8's. +// +// Licensing: +// +// This code is distributed under the GNU LGPL license. +// +// Modified: +// +// 16 August 2004 +// +// Author: +// +// John Burkardt +// +// Parameters: +// +// Input, int N, the number of components of the vector. +// +// Input, double A[N], the vector to be printed. +// +// Input, string TITLE, a title. +// +{ + int i; + + cout << "\n"; + cout << title << "\n"; + cout << "\n"; + for ( i = 0; i < n; i++ ) + { + cout << " " << setw(8) << i + << ": " << setw(14) << a[i] << "\n"; + } + + return; +} +//****************************************************************************80 + +double *r8vec_uniform_01_new ( int n, int &seed ) + +//****************************************************************************80 +// +// Purpose: +// +// R8VEC_UNIFORM_01_NEW returns a new unit pseudorandom R8VEC. +// +// Discussion: +// +// This routine implements the recursion +// +// seed = ( 16807 * seed ) mod ( 2^31 - 1 ) +// u = seed / ( 2^31 - 1 ) +// +// The integer arithmetic never requires more than 32 bits, +// including a sign bit. +// +// Licensing: +// +// This code is distributed under the GNU LGPL license. +// +// Modified: +// +// 19 August 2004 +// +// Author: +// +// John Burkardt +// +// Reference: +// +// Paul Bratley, Bennett Fox, Linus Schrage, +// A Guide to Simulation, +// Second Edition, +// Springer, 1987, +// ISBN: 0387964673, +// LC: QA76.9.C65.B73. +// +// Bennett Fox, +// Algorithm 647: +// Implementation and Relative Efficiency of Quasirandom +// Sequence Generators, +// ACM Transactions on Mathematical Software, +// Volume 12, Number 4, December 1986, pages 362-376. +// +// Pierre L'Ecuyer, +// Random Number Generation, +// in Handbook of Simulation, +// edited by Jerry Banks, +// Wiley, 1998, +// ISBN: 0471134031, +// LC: T57.62.H37. +// +// Peter Lewis, Allen Goodman, James Miller, +// A Pseudo-Random Number Generator for the System/360, +// IBM Systems Journal, +// Volume 8, Number 2, 1969, pages 136-143. +// +// Parameters: +// +// Input, int N, the number of entries in the vector. +// +// Input/output, int &SEED, a seed for the random number generator. +// +// Output, double R8VEC_UNIFORM_01_NEW[N], the vector of pseudorandom values. +// +{ + int i; + const int i4_huge = 2147483647; + int k; + double *r; + + if ( seed == 0 ) + { + cerr << "\n"; + cerr << "R8VEC_UNIFORM_01_NEW - Fatal error!\n"; + cerr << " Input value of SEED = 0.\n"; + exit ( 1 ); + } + + r = new double[n]; + + for ( i = 0; i < n; i++ ) + { + k = seed / 127773; + + seed = 16807 * ( seed - k * 127773 ) - k * 2836; + + if ( seed < 0 ) + { + seed = seed + i4_huge; + } + + r[i] = ( double ) ( seed ) * 4.656612875E-10; + } + + return r; +} +//****************************************************************************80 + +double *r8vec_zero_new ( int n ) + +//****************************************************************************80 +// +// Purpose: +// +// R8VEC_ZERO_NEW creates and zeroes an R8VEC. +// +// Discussion: +// +// An R8VEC is a vector of R8's. +// +// Licensing: +// +// This code is distributed under the GNU LGPL license. +// +// Modified: +// +// 10 July 2008 +// +// Author: +// +// John Burkardt +// +// Parameters: +// +// Input, int N, the number of entries in the vector. +// +// Output, double R8VEC_ZERO_NEW[N], a vector of zeroes. +// +{ + double *a; + int i; + + a = new double[n]; + + for ( i = 0; i < n; i++ ) + { + a[i] = 0.0; + } + return a; +} +//****************************************************************************80 + +void timestamp ( ) + +//****************************************************************************80 +// +// Purpose: + +// TIMESTAMP prints the current YMDHMS date as a time stamp. +// +// Example: +// +// 31 May 2001 09:45:54 AM +// +// Licensing: +// +// This code is distributed under the GNU LGPL license. +// +// Modified: +// +// 08 July 2009 +// +// Author: +// +// John Burkardt +// +// Parameters: +// +// None +// +{ +# define TIME_SIZE 40 + + static char time_buffer[TIME_SIZE]; + const struct std::tm *tm_ptr; + std::time_t now; + + now = std::time ( NULL ); + tm_ptr = std::localtime ( &now ); + + std::strftime ( time_buffer, TIME_SIZE, "%d %B %Y %I:%M:%S %p", tm_ptr ); + + std::cout << time_buffer << "\n"; + + return; +# undef TIME_SIZE +} \ No newline at end of file diff --git a/src/interface/LAMMPS/fix_nnp.cpp b/src/interface/LAMMPS/fix_nnp.cpp new file mode 100644 index 0000000000..b8eecb88f0 --- /dev/null +++ b/src/interface/LAMMPS/fix_nnp.cpp @@ -0,0 +1,1582 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "fix_nnp.h" +#include +#include +#include +#include +#include +#include "pair_nnp.h" +#include "atom.h" +#include "comm.h" +#include "domain.h" // check for periodicity +#include "neighbor.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "update.h" +#include "force.h" +#include "group.h" +#include "pair.h" +//#include "respa.h" +#include "memory.h" +#include "citeme.h" +#include "error.h" +#include "cg.h" // for the CG library + + + +using namespace LAMMPS_NS; +using namespace FixConst; + +#define EV_TO_KCAL_PER_MOL 14.4 +#define SQR(x) ((x)*(x)) +#define CUBE(x) ((x)*(x)*(x)) +#define MIN_NBRS 100 +#define SAFE_ZONE 1.2 +#define DANGER_ZONE 0.90 +#define MIN_CAP 50 + + +FixNNP::FixNNP(LAMMPS *lmp, int narg, char **arg) : + Fix(lmp, narg, arg), pertype_option(NULL) +{ + //TODO: this is designed for a normal fix that is invoked in the LAMMPS script + if (narg<8 || narg>9) error->all(FLERR,"Illegal fix nnp command"); + + nevery = force->inumeric(FLERR,arg[3]); + if (nevery <= 0) error->all(FLERR,"Illegal fix nnp command"); + + dum1 = force->numeric(FLERR,arg[4]); + dum2 = force->numeric(FLERR,arg[5]); + + tolerance = force->numeric(FLERR,arg[6]); + int len = strlen(arg[7]) + 1; + pertype_option = new char[len]; + strcpy(pertype_option,arg[7]); + + // dual CG support only available for USER-OMP variant + // check for compatibility is in Fix::post_constructor() + //dual_enabled = 0; + //if (narg == 9) { + // if (strcmp(arg[8],"dual") == 0) dual_enabled = 1; + // else error->all(FLERR,"Illegal fix qeq/reax command"); + //} + //shld = NULL; + + n = n_cap = 0; + N = nmax = 0; + m_fill = m_cap = 0; + pack_flag = 0; + Q = NULL; + nprev = 4; + + chi = NULL; + hardness = NULL; + sigma = NULL; + + Adia_inv = NULL; + b = NULL; + b_der = NULL; + b_prc = NULL; + b_prm = NULL; + + // CG + p = NULL; + q = NULL; + r = NULL; + d = NULL; + + // H matrix + A.firstnbr = NULL; + A.numnbrs = NULL; + A.jlist = NULL; + A.val = NULL; + A.val2d = NULL; + A.dvalq = NULL; + + comm_forward = comm_reverse = 1; + + E_elec = 0.0; + rscr = NULL; + + // perform initial allocation of atom-based arrays + // register with Atom class + + nnp = NULL; + nnp = (PairNNP *) force->pair_match("^nnp",0); + + Q_hist = NULL; + grow_arrays(atom->nmax); + atom->add_callback(0); + for (int i = 0; i < atom->nmax; i++) + for (int j = 0; j < nprev; ++j) + Q_hist[i][j] = 0; +} + +/* ---------------------------------------------------------------------- */ + +FixNNP::~FixNNP() +{ + if (copymode) return; + + delete[] pertype_option; + + // unregister callbacks to this fix from Atom class + + atom->delete_callback(id,0); + + memory->destroy(Q_hist); + + deallocate_storage(); + deallocate_matrix(); + + memory->destroy(chi); + memory->destroy(hardness); + memory->destroy(sigma); + +} + +/* ---------------------------------------------------------------------- */ + +void FixNNP::post_constructor() +{ + pertype_parameters(pertype_option); + +} + +/* ---------------------------------------------------------------------- */ + +int FixNNP::setmask() +{ + int mask = 0; + mask |= PRE_FORCE; + mask |= PRE_FORCE_RESPA; + mask |= MIN_PRE_FORCE; + return mask; +} + +/* ---------------------------------------------------------------------- */ + +// TODO: check this, it might be redundant in our case ? +void FixNNP::pertype_parameters(char *arg) +{ + if (strcmp(arg,"nnp") == 0) { + nnpflag = 1; + Pair *pair = force->pair_match("nnp",0); + if (pair == NULL) error->all(FLERR,"No pair nnp for fix nnp"); + + //int tmp; + //TODO: we might extract these from the pair routine ? + //chi = (double *) pair->extract("chi",tmp); + //hardness = (double *) pair->extract("hardness",tmp); + //sigma = (double *) pair->extract("sigma",tmp); + //if (chi == NULL || hardness == NULL || sigma == NULL) + // error->all(FLERR, + // "Fix nnp could not extract params from pair nnp"); + return; + } +} + +// TODO: check these allocations and initializations +void FixNNP::allocate_qeq() +{ + int nloc = atom->nlocal; + + memory->create(chi,nloc+1,"qeq:chi"); + memory->create(hardness,nloc+1,"qeq:hardness"); + memory->create(sigma,nloc+1,"qeq:sigma"); + for (int i = 0; i < nloc; i++) { + chi[i] = 0.0; + hardness[i] = 0.0; + sigma[i] = 0.0; + } + memory->create(rscr,10,"qeq:screening"); + + + // TODO: do we need these ? + MPI_Bcast(&chi[1],nloc,MPI_DOUBLE,0,world); + MPI_Bcast(&hardness[1],nloc,MPI_DOUBLE,0,world); + MPI_Bcast(&sigma[1],nloc,MPI_DOUBLE,0,world); +} + +void FixNNP::allocate_storage() +{ + nmax = atom->nmax; + int n = atom->ntypes; + int nmax = atom->nmax; + + //TODO: derivative arrays to be added ? + //TODO: check the sizes again ! + + memory->create(Q,nmax,"qeq:Q"); + + memory->create(Adia_inv,nmax,"qeq:Adia_inv"); + memory->create(b,nmax,"qeq:b"); + memory->create(b_der,3*nmax,"qeq:b_der"); + memory->create(b_prc,nmax,"qeq:b_prc"); + memory->create(b_prm,nmax,"qeq:b_prm"); + + memory->create(p,nmax,"qeq:p"); + memory->create(q,nmax,"qeq:q"); + memory->create(r,nmax,"qeq:r"); + memory->create(d,nmax,"qeq:d"); + +} + +void FixNNP::deallocate_qeq() +{ + memory->destroy(chi); + memory->destroy(hardness); + memory->destroy(sigma); + memory->destroy(rscr); +} + +void FixNNP::deallocate_storage() +{ + memory->destroy(Q); + + memory->destroy( Adia_inv ); + memory->destroy( b ); + memory->destroy( b_der ); + memory->destroy( b_prc ); + memory->destroy( b_prm ); + + memory->destroy( p ); + memory->destroy( q ); + memory->destroy( r ); + memory->destroy( d ); +} + +void FixNNP::reallocate_storage() +{ + deallocate_storage(); + allocate_storage(); + init_storage(); +} + +void FixNNP::allocate_matrix() +{ + int i,ii,inum,m; + int *ilist, *numneigh; + + int mincap; + double safezone; + + mincap = MIN_CAP; + safezone = SAFE_ZONE; + + n = atom->nlocal; + n_cap = MAX( (int)(n * safezone), mincap); + + // determine the total space for the A matrix + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + + m = 0; + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + m += numneigh[i]; + } + m_cap = MAX( (int)(m * safezone), mincap * MIN_NBRS); + + //TODO: this way of constructing matrix A might be specific to this method, we have something else !! + A.n = n_cap; + A.m = m_cap; + memory->create(A.firstnbr,n_cap,"qeq:A.firstnbr"); + memory->create(A.numnbrs,n_cap,"qeq:A.numnbrs"); + memory->create(A.jlist,m_cap,"qeq:A.jlist"); + memory->create(A.val,m_cap,"qeq:A.val"); + + memory->create(A.val2d,n+1,n+1,"qeq:A.val2d"); + + memory->create(A.dvalq,n+1,n+1,3,"qeq:A.dvalq"); + for (ii = 0; ii < n+1; ii++) { + A.dvalq[ii][ii][0] = 0.0; + A.dvalq[ii][ii][1] = 0.0; + A.dvalq[ii][ii][2] = 0.0; + } +} + +void FixNNP::deallocate_matrix() +{ + memory->destroy( A.firstnbr ); + memory->destroy( A.numnbrs ); + memory->destroy( A.jlist ); + memory->destroy( A.val ); + + memory->destroy( A.val2d); + memory->destroy( A.dvalq ); +} + +void FixNNP::reallocate_matrix() +{ + deallocate_matrix(); + allocate_matrix(); +} + +void FixNNP::init() +{ + if (!atom->q_flag) + error->all(FLERR,"Fix nnp requires atom attribute q"); + + ngroup = group->count(igroup); + if (ngroup == 0) error->all(FLERR,"Fix nnp group has no atoms"); + + // need a half neighbor list w/ Newton off and ghost neighbors + // built whenever re-neighboring occurs + + int irequest = neighbor->request(this,instance_me); + neighbor->requests[irequest]->pair = 0; + neighbor->requests[irequest]->fix = 1; + neighbor->requests[irequest]->newton = 2; + neighbor->requests[irequest]->ghost = 1; + + // check for periodicity + isPeriodic(); + + //if (strstr(update->integrate_style,"respa")) + // nlevels_respa = ((Respa *) update->integrate)->nlevels; +} + +void FixNNP::init_list(int /*id*/, NeighList *ptr) +{ + list = ptr; +} + +void FixNNP::setup_pre_force(int vflag) +{ + + deallocate_storage(); + allocate_storage(); + + setup_qeq(); + + init_storage(); + deallocate_matrix(); + allocate_matrix(); + + pre_force(vflag); + +} + +void FixNNP::setup_qeq() +{ + // allocates chi,hardness and sigma arrays + deallocate_qeq(); + allocate_qeq(); + +} + +void FixNNP::pre_force_qeq() +{ + // runs the first NN to get electronegativities + run_network(); + + // reads Qeq arrays and other required info from n2p2 into LAMMPS + nnp->interface.getQeqParams(chi,hardness,sigma); + qref = nnp->interface.getTotalCharge(); + nnp->interface.getScreeningInfo(rscr); //TODO: read function type ?? + +} + +//TODO: update this +void FixNNP::run_network() +{ + if(nnp->interface.getNnpType() == 4) + { + // Set number of local atoms and add index and element. + nnp->interface.setLocalAtoms(atom->nlocal,atom->tag,atom->type); + + // Transfer local neighbor list to NNP interface. + nnp->transferNeighborList(); + + // Run the first NN for electronegativities + nnp->interface.process(); + } + else + error->all(FLERR,"Fix nnp cannot be used with a 2GHDNNP"); +} + +void FixNNP::min_setup_pre_force(int vflag) +{ + setup_pre_force(vflag); +} + +void FixNNP::min_pre_force(int vflag) +{ + pre_force(vflag); +} + +//TODO: main calculation routine, be careful with indices ! +void FixNNP::pre_force(int /*vflag*/) { + double t_start, t_end; + double Qtot; + + if (update->ntimestep % nevery) return; + if (comm->me == 0) t_start = MPI_Wtime(); + + n = atom->nlocal; + N = atom->nlocal + atom->nghost; + + // grow arrays if necessary + // need to be atom->nmax in length + + if (atom->nmax > nmax) reallocate_storage(); + if (n > n_cap * DANGER_ZONE || m_fill > m_cap * DANGER_ZONE) + reallocate_matrix(); + + // run the first NN here + pre_force_qeq(); + + Qtot = 0.0; + for (int i = 0; i < n; i++) { + Qtot += atom->q[i]; + std::cout << "Q[i] : " << atom->q[i] << '\n'; + } + qref = Qtot; + + std::cout << "Total Charge:" << Qtot << '\n'; + + // calculate atomic charges by minimizing the electrostatic energy + calculate_QEqCharges(); + + + + + if (comm->me == 0) { + t_end = MPI_Wtime(); + qeq_time = t_end - t_start; + } +} + +double FixNNP::QEq_energy(const gsl_vector *v) +{ + int i,j; + + int *type = atom->type; + int nlocal = atom->nlocal; + int nall = atom->natoms; + + double dx, dy, dz, rij; + double qi,qj; + double **x = atom->x; + + double E_qeq; + double E_scr; + double iiterm,ijterm; + + xall = new double[nall]; + yall = new double[nall]; + zall = new double[nall]; + + xall = yall = zall = NULL; + + //MPI_Allgather(&x[0],nlocal,MPI_DOUBLE,&xall,nall,MPI_DOUBLE,world); + //MPI_Allgather(&x[1],nlocal,MPI_DOUBLE,&yall,nall,MPI_DOUBLE,world); + //MPI_Allgather(&x[2],nlocal,MPI_DOUBLE,&zall,nall,MPI_DOUBLE,world); + + // TODO: indices + E_qeq = 0.0; + E_scr = 0.0; + E_elec = 0.0; + // first loop over local atoms + for (i = 0; i < nlocal; i++) { + qi = gsl_vector_get(v,i); + // add i terms here + iiterm = qi * qi / (2.0 * sigma[i] * sqrt(M_PI)); + E_qeq += iiterm + chi[i]*qi + 0.5*hardness[i]*qi*qi; + E_elec += iiterm; + E_scr -= iiterm; + // second loop over 'all' atoms + for (j = i + 1; j < nall; j++) { + qj = gsl_vector_get(v, j); + dx = x[j][0] - x[i][0]; + dy = x[j][1] - x[i][1]; + dz = x[j][2] - x[i][2]; + rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); + ijterm = qi * qj * (erf(rij / sqrt(2.0 * (pow(sigma[i], 2) + pow(sigma[j], 2)))) / rij); + E_qeq += ijterm; + E_elec += ijterm; + if(rij <= rscr[1]) { + E_scr += ijterm * (screen_f(rij) - 1); + } + } + } + + E_elec = E_elec + E_scr; // electrostatic energy + + //MPI_Allreduce(E_elec, MPI_SUM...) + + return E_qeq; +} + +double FixNNP::QEq_energy_wrap(const gsl_vector *v, void *params) +{ + return static_cast(params)->QEq_energy(v); +} + +void FixNNP::dEdQ(const gsl_vector *v, gsl_vector *dEdQ) +{ + int i,j; + int nlocal = atom->nlocal; + int nall = atom->natoms; + + double dx, dy, dz, rij; + double qi,qj; + double **x = atom->x; + + double val; + double grad_sum; + double grad_i; + double local_sum; + + grad_sum = 0.0; + // first loop over local atoms + for (i = 0; i < nlocal; i++) { // TODO: indices + qi = gsl_vector_get(v,i); + local_sum = 0.0; + // second loop over 'all' atoms + for (j = 0; j < nall; j++) { + if (j != i) { + qj = gsl_vector_get(v, j); + dx = x[j][0] - x[i][0]; + dy = x[j][1] - x[i][1]; + dz = x[j][2] - x[i][2]; + rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); + local_sum += qj * erf(rij / sqrt(2.0 * (pow(sigma[i], 2) + pow(sigma[j], 2)))) / rij; + } + } + val = chi[i] + hardness[i]*qi + qi/(sigma[i]*sqrt(M_PI)) + local_sum; + grad_sum = grad_sum + val; + gsl_vector_set(dEdQ,i,val); + } + + // Gradient projection //TODO: communication ? + for (i = 0; i < nall; i++){ + grad_i = gsl_vector_get(dEdQ,i); + gsl_vector_set(dEdQ,i,grad_i - (grad_sum)/nall); + } + + //MPI_Allreduce(dEdQ, MPI_SUM...) +} + +void FixNNP::dEdQ_wrap(const gsl_vector *v, void *params, gsl_vector *df) +{ + static_cast(params)->dEdQ(v, df); +} + +void FixNNP::EdEdQ(const gsl_vector *v, double *f, gsl_vector *df) +{ + *f = QEq_energy(v); + dEdQ(v, df); +} + +void FixNNP::EdEdQ_wrap(const gsl_vector *v, void *params, double *E, gsl_vector *df) +{ + static_cast(params)->EdEdQ(v, E, df); +} + + +void FixNNP::calculate_QEqCharges() +{ + size_t iter = 0; + int status; + int i,j; + int nsize; + int maxit; + + double *q = atom->q; + double qsum_it; + double gradsum; + double qi; + + double grad_tol,min_tol; + double step; + + double df,alpha; + + + // TODO: backward/forward communication ?? + + nsize = atom->natoms; + + gsl_vector *x; // charge vector in our case + + QEq_fdf.n = nsize; // it should be n_all in the future + QEq_fdf.f = &QEq_energy_wrap; // function pointer f(x) + QEq_fdf.df = &dEdQ_wrap; // function pointer df(x) + QEq_fdf.fdf = &EdEdQ_wrap; + QEq_fdf.params = this; + + // Starting point is the current charge vector ??? + x = gsl_vector_alloc(nsize); // +1 for LM + for (i = 0; i < nsize; i++) { + gsl_vector_set(x,i,q[i]); + } + + T = gsl_multimin_fdfminimizer_conjugate_fr; // minimization algorithm + //T = gsl_multimin_fdfminimizer_vector_bfgs2; + s = gsl_multimin_fdfminimizer_alloc(T, nsize); + + // Minimizer Params TODO: user-defined ? + grad_tol = 1e-5; + min_tol = 1e-7; + step = 1e-2; + maxit = 100; + + gsl_multimin_fdfminimizer_set(s, &QEq_fdf, x, step, min_tol); // tol = 0 might be expensive ??? + do + { + iter++; + qsum_it = 0.0; + gradsum = 0.0; + + std::cout << "iter : " << iter << '\n'; + std::cout << "E_qeq: " << s->f << '\n'; + std::cout << "E_elec: " << E_elec << '\n'; + std::cout << "-------------" << '\n'; + + status = gsl_multimin_fdfminimizer_iterate(s); + + // Projection + for(i = 0; i < nsize; i++) { + qsum_it = qsum_it + gsl_vector_get(s->x, i); + gradsum = gradsum + gsl_vector_get(s->gradient,i); + } + + for(i = 0; i < nsize; i++) { + qi = gsl_vector_get(s->x,i); + gsl_vector_set(s->x,i, qi - (qsum_it-qref)/nsize); // charge projection + } + + //if (status) + // break; + status = gsl_multimin_test_gradient(s->gradient, grad_tol); + + if (status == GSL_SUCCESS) + printf ("Minimum found at:\n"); + + } + while (status == GSL_CONTINUE && iter < maxit); + + // read charges before deallocating x - be careful with indices ! + for (i = 0; i < nsize; i++) { + q[i] = gsl_vector_get(s->x,i); + } + + gsl_multimin_fdfminimizer_free(s); + gsl_vector_free(x); +} + + +double FixNNP::fLambda_f(const gsl_vector *v) +{ + int i,j; + + int *type = atom->type; + int nlocal = atom->nlocal; + int nall = atom->natoms; + + double dx, dy, dz, rij; + double qi,qj; + double **x = atom->x; + + double E_qeq; + double E_scr; + double iiterm,ijterm; + + xall = new double[nall]; + yall = new double[nall]; + zall = new double[nall]; + + xall = yall = zall = NULL; + + //MPI_Allgather(&x[0],nlocal,MPI_DOUBLE,&xall,nall,MPI_DOUBLE,world); + //MPI_Allgather(&x[1],nlocal,MPI_DOUBLE,&yall,nall,MPI_DOUBLE,world); + //MPI_Allgather(&x[2],nlocal,MPI_DOUBLE,&zall,nall,MPI_DOUBLE,world); + + // TODO: indices + E_qeq = 0.0; + E_scr = 0.0; + E_elec = 0.0; + // first loop over local atoms + for (i = 0; i < nlocal; i++) { + qi = gsl_vector_get(v,i); + // add i terms here + iiterm = qi * qi / (2.0 * sigma[i] * sqrt(M_PI)); + E_qeq += iiterm + chi[i]*qi + 0.5*hardness[i]*qi*qi; + E_elec += iiterm; + E_scr -= iiterm; + // second loop over 'all' atoms + for (j = i + 1; j < nall; j++) { + qj = gsl_vector_get(v, j); + dx = x[j][0] - x[i][0]; + dy = x[j][1] - x[i][1]; + dz = x[j][2] - x[i][2]; + rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); + ijterm = qi * qj * (erf(rij / sqrt(2.0 * (pow(sigma[i], 2) + pow(sigma[j], 2)))) / rij); + E_qeq += ijterm; + E_elec += ijterm; + if(rij <= rscr[1]) { + E_scr += ijterm * (screen_f(rij) - 1); + } + } + } + + E_elec = E_elec + E_scr; // electrostatic energy + + //MPI_Allreduce(E_elec, MPI_SUM...) + + return E_qeq; +} + +double FixNNP::fLambda_f_wrap(const gsl_vector *v, void *params) +{ + return static_cast(params)->fLambda_f(v); +} + +void FixNNP::fLambda_df(const gsl_vector *v, gsl_vector *dEdQ) +{ + int i,j; + int nlocal = atom->nlocal; + int nall = atom->natoms; + + double dx, dy, dz, rij; + double qi,qj; + double **x = atom->x; + + double val; + double grad_sum; + double grad_i; + double local_sum; + + grad_sum = 0.0; + // first loop over local atoms + for (i = 0; i < nlocal; i++) { // TODO: indices + qi = gsl_vector_get(v,i); + local_sum = 0.0; + // second loop over 'all' atoms + for (j = 0; j < nall; j++) { + if (j != i) { + qj = gsl_vector_get(v, j); + dx = x[j][0] - x[i][0]; + dy = x[j][1] - x[i][1]; + dz = x[j][2] - x[i][2]; + rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); + local_sum += qj * erf(rij / sqrt(2.0 * (pow(sigma[i], 2) + pow(sigma[j], 2)))) / rij; + } + } + val = chi[i] + hardness[i]*qi + qi/(sigma[i]*sqrt(M_PI)) + local_sum; + grad_sum = grad_sum + val; + gsl_vector_set(dEdQ,i,val); + } + + // Gradient projection //TODO: communication ? + for (i = 0; i < nall; i++){ + grad_i = gsl_vector_get(dEdQ,i); + gsl_vector_set(dEdQ,i,grad_i - (grad_sum)/nall); + } + + //MPI_Allreduce(dEdQ, MPI_SUM...) +} + +void FixNNP::fLambda_df_wrap(const gsl_vector *v, void *params, gsl_vector *df) +{ + static_cast(params)->fLambda_df(v, df); +} + +void FixNNP::fLambda_fdf(const gsl_vector *v, double *f, gsl_vector *df) +{ + *f = QEq_energy(v); + dEdQ(v, df); +} + +void FixNNP::fLambda_fdf_wrap(const gsl_vector *v, void *params, double *f, gsl_vector *df) +{ + static_cast(params)->fLambda_fdf(v, f, df); +} + +void FixNNP::calculate_fLambda() +{ + size_t iter = 0; + int status; + int i,j; + int nsize; + int maxit; + + double *q = atom->q; + double qsum_it; + double gradsum; + double qi; + + double grad_tol,min_tol; + double step; + + double df,alpha; + + + // TODO: backward/forward communication ?? + + nsize = atom->natoms; + + gsl_vector *x; // charge vector in our case + + QEq_fdf.n = nsize; // it should be n_all in the future + QEq_fdf.f = &QEq_energy_wrap; // function pointer f(x) + QEq_fdf.df = &dEdQ_wrap; // function pointer df(x) + QEq_fdf.fdf = &EdEdQ_wrap; + QEq_fdf.params = this; + + // Starting point is the current charge vector ??? + x = gsl_vector_alloc(nsize); // +1 for LM + for (i = 0; i < nsize; i++) { + gsl_vector_set(x,i,q[i]); + } + + T = gsl_multimin_fdfminimizer_conjugate_fr; // minimization algorithm + //T = gsl_multimin_fdfminimizer_vector_bfgs2; + s = gsl_multimin_fdfminimizer_alloc(T, nsize); + + // Minimizer Params TODO: user-defined ? + grad_tol = 1e-5; + min_tol = 1e-7; + step = 1e-2; + maxit = 100; + + gsl_multimin_fdfminimizer_set(s, &QEq_fdf, x, step, min_tol); // tol = 0 might be expensive ??? + do + { + iter++; + qsum_it = 0.0; + gradsum = 0.0; + + std::cout << "iter : " << iter << '\n'; + std::cout << "E_qeq: " << s->f << '\n'; + std::cout << "E_elec: " << E_elec << '\n'; + std::cout << "-------------" << '\n'; + + status = gsl_multimin_fdfminimizer_iterate(s); + + // Projection + for(i = 0; i < nsize; i++) { + qsum_it = qsum_it + gsl_vector_get(s->x, i); + gradsum = gradsum + gsl_vector_get(s->gradient,i); + } + + for(i = 0; i < nsize; i++) { + qi = gsl_vector_get(s->x,i); + gsl_vector_set(s->x,i, qi - (qsum_it-qref)/nsize); // charge projection + } + + //if (status) + // break; + status = gsl_multimin_test_gradient(s->gradient, grad_tol); + + if (status == GSL_SUCCESS) + printf ("Minimum found at:\n"); + + } + while (status == GSL_CONTINUE && iter < maxit); + + // read charges before deallocating x - be careful with indices ! + for (i = 0; i < nsize; i++) { + q[i] = gsl_vector_get(s->x,i); + } + + gsl_multimin_fdfminimizer_free(s); + gsl_vector_free(x); +} + + +double FixNNP::screen_f(double r) +{ + double x; + + if (r >= rscr[1]) return 1.0; + else if (r <= rscr[0]) return 0.0; + else // TODO: cleanup (only cos function for now) + { + x = (r-rscr[0])*rscr[2]; + return 1.0 - 0.5*(cos(M_PI*x)+1); + } + +} + +double FixNNP::screen_df(double r) +{ + +} +//// BELOW ARE THE ROUTINES FOR MATRIX APPROACH, DEPRECATED AT THIS POINT !!!! +//TODO: check indexing here, and also think about LM +void FixNNP::init_storage() +{ + int NN,nn; + + NN = list->inum + list->gnum; // ???? + nn = list->inum; + + for (int i = 0; i < nn; i++) { + Adia_inv[i] = 1. / (hardness[atom->type[i]] + 1. / (sigma[atom->type[i]] * sqrt(M_PI))); + //b_prc[i] = 0; + //b_prm[i] = 0; + Q[i] = 0; + } + Q[nn] = 0; // lm + Adia_inv[nn] = 0; // lm + +} + +void FixNNP::init_matvec() +{ + /* fill-in A matrix */ + compute_A(); + + int nn, ii, i; + int *ilist; + + nn = list->inum; + ilist = list->ilist; + + + for (ii = 0; ii < nn; ++ii) { + i = ilist[ii]; + if (atom->mask[i] & groupbit) { + + /* init pre-conditioner for H and init solution vectors */ + //Adia_inv[i] = 1. / hardness[ atom->type[i] ]; + b[i] = -chi[ atom->tag[i] ]; //TODO:index ?? + r[i] = 0; + q[i] = 0; + d[i] = 0; + p[i] = 0; + + /* quadratic extrapolation from previous solutions */ + Q[i] = Q_hist[i][2] + 3 * ( Q_hist[i][0] - Q_hist[i][1]); + //Q[i] = 0; + } + } + b[nn] = 0.0; // LM + Q[nn] = 0.0; + Adia_inv[nn] = 0.0; // LM + + pack_flag = 2; + comm->forward_comm_fix(this); //Dist_vector( Q ); +} + +// TODO: this is where the matrix A is FILLED, needs to be edited according to our formalism +void FixNNP::compute_A() +{ + int inum, jnum, *ilist, *jlist, *numneigh, **firstneigh; + int i, j, ii, jj, flag; + double dx, dy, dz, r_sqr; + const double SMALL = 0.0001; + + int *type = atom->type; + tagint *tag = atom->tag; + double **x = atom->x; + int *mask = atom->mask; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // fill in the A matrix + m_fill = 0; + r_sqr = 0; + // TODO: my own loop (substantially changed older version is in fix_qeq_reax.cpp) + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + if (mask[i] & groupbit) { + A.firstnbr[i] = m_fill; + for (jj = 0; jj < inum; jj++) { + j = ilist[jj]; + dx = x[j][0] - x[i][0]; + dy = x[j][1] - x[i][1]; + dz = x[j][2] - x[i][2]; + r_sqr = SQR(dx) + SQR(dy) + SQR(dz); + flag = 1; // to be removed + if (flag) { + A.jlist[m_fill] = j; + A.val[m_fill] = calculate_A(i,j, sqrt(r_sqr)); + A.val2d[i][j] = calculate_A(i,j, sqrt(r_sqr)); + //std::cout << A.val[m_fill] << '\n'; + m_fill++; + } + } + A.val[m_fill] = 1.0; // LM + A.val2d[i][j+1] = 1.0; // LM + m_fill++; + A.numnbrs[i] = m_fill - A.firstnbr[i]; + } + } + // LM + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + A.val[m_fill] = 1.0; + A.val2d[inum][i] = 1.0; + m_fill++; + } + A.val[m_fill] = 0.0; + A.val2d[inum][inum] = 0.0; + m_fill++; + + if (m_fill >= A.m) { + char str[128]; + sprintf(str,"A matrix size has been exceeded: m_fill=%d A.m=%d\n", + m_fill, A.m); + error->warning(FLERR,str); + error->all(FLERR,"Fix nnp has insufficient QEq matrix size"); + } +} + +// TODO: this is where elements of matrix A is CALCULATED, do the periodicity check here ?? +double FixNNP::calculate_A(int i, int j,double r) +{ + double nom, denom, res; + int *type = atom->type; + tagint *tag = atom->tag; + + if (!periodic) //non-periodic A matrix (for now!!) + { + if (i == j) // diagonal elements + { + res = hardness[type[i]] + 1. / (sigma[type[i]] * sqrt(M_PI)); + } else //non-diagonal elements + { + nom = erf(r / sqrt(2.0 * (sigma[type[i]] * sigma[type[i]] + sigma[type[j]] * sigma[type[j]]))); + res = nom / r; + } + } else + { + + } + return res; +} + +// TODO: PCG algorithm, to be adjusted according to our theory +int FixNNP::CG( double *b, double *x) +{ + int i, j, imax; + double tmp, alpha, beta, b_norm; + double sig_old, sig_new; + + int nn, jj; + int *ilist; + + nn = list->inum; + nn = nn + 1; // LM (TODO: check) + ilist = list->ilist; + + imax = 200; + + pack_flag = 1; + sparse_matvec( &A, x, q); + comm->reverse_comm_fix(this); //Coll_Vector( q ); + + vector_sum( r , 1., b, -1., q, nn); + + // TODO: do (should) we have pre-conditioning as well ? + for (jj = 0; jj < nn; ++jj) { + j = ilist[jj]; + if (atom->mask[j] & groupbit) + //d[j] = r[j] * Adia_inv[j]; //pre-condition + d[j] = r[j] * 1.0; + } + + b_norm = parallel_norm( b, nn); + sig_new = parallel_dot( r, d, nn); + + for (i = 1; i < imax && sqrt(sig_new) / b_norm > tolerance; ++i) { + comm->forward_comm_fix(this); //Dist_vector( d ); + sparse_matvec( &A, d, q ); + comm->reverse_comm_fix(this); //Coll_vector( q ); + + tmp = parallel_dot( d, q, nn); + alpha = sig_new / tmp; + + vector_add( x, alpha, d, nn); + vector_add( r, -alpha, q, nn); + + // pre-conditioning (TODO: check me..) + for (jj = 0; jj < nn; ++jj) { + j = ilist[jj]; + if (atom->mask[j] & groupbit) + //p[j] = r[j] * Adia_inv[j]; + p[j] = r[j] * 1.0; + } + + sig_old = sig_new; + sig_new = parallel_dot( r, p, nn); + + beta = sig_new / sig_old; + vector_sum( d, 1., p, beta, d, nn); + + //std::cout << i << '\n'; + } + + if (i >= imax && comm->me == 0) { + char str[128]; + sprintf(str,"Fix nnp CG convergence failed after %d iterations " + "at " BIGINT_FORMAT " step",i,update->ntimestep); + error->warning(FLERR,str); + } + + return i; +} + +// TODO: this is where matrix algebra for CG is done, to be edited +void FixNNP::sparse_matvec( sparse_matrix *A, double *x, double *b) +{ + int i, j, itr_j; + int nn, NN, ii, jj; + int *ilist; + + nn = list->inum; + nn = nn + 1; // LM + NN = list->inum + list->gnum; + ilist = list->ilist; + + // TODO: check this, why only hardness here, diagonal terms ??? + //for (ii = 0; ii < nn; ++ii) { + // i = ilist[ii]; + // if (atom->mask[i] & groupbit) + // b[i] = hardness[ atom->type[i] ] * x[i]; + //} + + // TODO: distant neighbors ??? + //for (ii = nn; ii < NN; ++ii) { + // i = ilist[ii]; + // if (atom->mask[i] & groupbit) + // b[i] = 0; + //} + + // TODO: probably non-diagonal terms are handled in here + //for (ii = 0; ii < nn; ++ii) { + // i = ilist[ii]; + // if (atom->mask[i] & groupbit) { + // for (itr_j=A->firstnbr[i]; itr_jfirstnbr[i]+A->numnbrs[i]; itr_j++) { + // std::cout << itr_j << '\n'; + // j = A->jlist[itr_j]; + // b[i] += A->val[itr_j] * x[j]; + // b[j] += A->val[itr_j] * x[i]; + // } + // } + //} + + for (ii = 0; ii < nn; ii++) { + //i = ilist[ii]; + //if (atom->mask[i] & groupbit) { + for (jj = 0; jj < nn; jj++) { + //j = ilist[jj]; + b[ii] += A->val2d[ii][jj] * x[jj]; + } + //} + } + //exit(0); + +} + +void FixNNP::calculate_Q() +{ + int i, k; + double u, Q_sum; + double *q = atom->q; + + int nn, ii; + int *ilist; + + nn = list->inum; + ilist = list->ilist; + + // TODO: be careful with indexing and LM here + Q_sum = parallel_vector_acc( Q, nn); + + //std::cout << Q_sum << '\n'; + + for (ii = 0; ii < nn; ++ii) { + i = ilist[ii]; + if (atom->mask[i] & groupbit) { + q[i] = Q[i]; + + /* backup */ + for (k = nprev-1; k > 0; --k) { + Q_hist[i][k] = Q_hist[i][k-1]; + } + Q_hist[i][0] = Q[i]; + } + } + + pack_flag = 4; + comm->forward_comm_fix(this); //Dist_vector( atom->q ); +} + +void FixNNP::compute_dAdxyzQ() +{ + int inum, jnum, *ilist, *jlist, *numneigh, **firstneigh; + int i, j, ii, jj, flag; + double dx, dy, dz, rij; + const double SMALL = 0.0001; + + int *type = atom->type; + tagint *tag = atom->tag; + double **x = atom->x; + int *mask = atom->mask; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // fill in the A matrix + m_fill = 0; + // TODO: my own loop (substantially changed older version is in fix_qeq_reax.cpp) + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + if (mask[i] & groupbit) { + for (jj = ii+1; jj < inum; jj++) { + j = ilist[jj]; + dx = x[j][0] - x[i][0]; + dy = x[j][1] - x[i][1]; + dz = x[j][2] - x[i][2]; + rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); + + A.dvalq[i][i][0] = A.dvalq[i][i][0] + calculate_dAdxyzQ(dx,rij,i,j) * atom->q[tag[j]]; // check ind + A.dvalq[i][i][1] = A.dvalq[i][i][1] + calculate_dAdxyzQ(dy,rij,i,j) * atom->q[tag[j]]; + A.dvalq[i][i][2] = A.dvalq[i][i][2] + calculate_dAdxyzQ(dz,rij,i,j) * atom->q[tag[j]]; + + A.dvalq[j][j][0] = A.dvalq[j][j][0] - calculate_dAdxyzQ(dx,rij,i,j) * atom->q[tag[i]]; + A.dvalq[j][j][1] = A.dvalq[j][j][1] - calculate_dAdxyzQ(dy,rij,i,j) * atom->q[tag[i]]; + A.dvalq[j][j][2] = A.dvalq[j][j][2] - calculate_dAdxyzQ(dz,rij,i,j) * atom->q[tag[i]]; + + A.dvalq[i][j][0] = -calculate_dAdxyzQ(dx,rij,i,j); + A.dvalq[i][j][1] = -calculate_dAdxyzQ(dy,rij,i,j); + A.dvalq[i][j][2] = -calculate_dAdxyzQ(dz,rij,i,j); + + A.dvalq[j][i][0] = calculate_dAdxyzQ(dx,rij,i,j); + A.dvalq[j][i][1] = calculate_dAdxyzQ(dy,rij,i,j); + A.dvalq[j][i][2] = calculate_dAdxyzQ(dz,rij,i,j); + } + } + } +} + +double FixNNP::calculate_dAdxyzQ(double dx, double r, int i, int j) + +{ + double gamma, tg, fi, res; + int *type = atom->type; + + if (!periodic) + { + gamma = (sigma[type[i]] * sigma[type[i]] + sigma[type[j]] * sigma[type[j]]); + tg = 1. / (sqrt(2.0) * gamma); + fi = (2.0 * tg * exp(-tg*tg * r*r) / (sqrt(M_PI) * r) - erf(tg*r)/(r*r)); + + res = dx / r * fi ; + } else + { + } + return res; +} + +/* ---------------------------------------------------------------------- */ + +int FixNNP::pack_forward_comm(int n, int *list, double *buf, + int /*pbc_flag*/, int * /*pbc*/) +{ + int m; + + if (pack_flag == 1) + for(m = 0; m < n; m++) buf[m] = d[list[m]]; + else if (pack_flag == 2) + for(m = 0; m < n; m++) buf[m] = Q[list[m]]; + else if (pack_flag == 4) + for(m = 0; m < n; m++) buf[m] = atom->q[list[m]]; + else if (pack_flag == 5) { + m = 0; + for(int i = 0; i < n; i++) { + int j = 2 * list[i]; + buf[m++] = d[j ]; + buf[m++] = d[j+1]; + } + return m; + } + return n; +} + +/* ---------------------------------------------------------------------- */ + +void FixNNP::unpack_forward_comm(int n, int first, double *buf) +{ + int i, m; + + if (pack_flag == 1) + for(m = 0, i = first; m < n; m++, i++) d[i] = buf[m]; + else if (pack_flag == 2) + for(m = 0, i = first; m < n; m++, i++) Q[i] = buf[m]; + else if (pack_flag == 4) + for(m = 0, i = first; m < n; m++, i++) atom->q[i] = buf[m]; + else if (pack_flag == 5) { + int last = first + n; + m = 0; + for(i = first; i < last; i++) { + int j = 2 * i; + d[j ] = buf[m++]; + d[j+1] = buf[m++]; + } + } +} + +/* ---------------------------------------------------------------------- */ + +int FixNNP::pack_reverse_comm(int n, int first, double *buf) +{ + int i, m; + if (pack_flag == 5) { + m = 0; + int last = first + n; + for(i = first; i < last; i++) { + int indxI = 2 * i; + buf[m++] = q[indxI ]; + buf[m++] = q[indxI+1]; + } + return m; + } else { + for (m = 0, i = first; m < n; m++, i++) buf[m] = q[i]; + return n; + } +} + +/* ---------------------------------------------------------------------- */ + +void FixNNP::unpack_reverse_comm(int n, int *list, double *buf) +{ + if (pack_flag == 5) { + int m = 0; + for(int i = 0; i < n; i++) { + int indxI = 2 * list[i]; + q[indxI ] += buf[m++]; + q[indxI+1] += buf[m++]; + } + } else { + for (int m = 0; m < n; m++) q[list[m]] += buf[m]; + } +} + +/* ---------------------------------------------------------------------- + memory usage of local atom-based arrays +------------------------------------------------------------------------- */ + +double FixNNP::memory_usage() +{ + double bytes; + + bytes = atom->nmax*nprev*2 * sizeof(double); // Q_hist + bytes += atom->nmax*11 * sizeof(double); // storage + bytes += n_cap*2 * sizeof(int); // matrix... + bytes += m_cap * sizeof(int); + bytes += m_cap * sizeof(double); + + return bytes; +} + +/* ---------------------------------------------------------------------- + allocate fictitious charge arrays +------------------------------------------------------------------------- */ + +void FixNNP::grow_arrays(int nmax) +{ + memory->grow(Q_hist,nmax,nprev,"qeq:Q_hist"); +} + +/* ---------------------------------------------------------------------- + copy values within fictitious charge arrays +------------------------------------------------------------------------- */ + +void FixNNP::copy_arrays(int i, int j, int /*delflag*/) +{ + for (int m = 0; m < nprev; m++) { + Q_hist[j][m] = Q_hist[i][m]; + } +} + +/* ---------------------------------------------------------------------- + pack values in local atom-based array for exchange with another proc +------------------------------------------------------------------------- */ + +// TODO: be careful with this one, it returns something +int FixNNP::pack_exchange(int i, double *buf) +{ + for (int m = 0; m < nprev; m++) buf[m] = Q_hist[i][m]; + return nprev; + //for (int m = 0; m < nprev; m++) buf[nprev+m] = t_hist[i][m]; + //return nprev*2; + +} + +/* ---------------------------------------------------------------------- + unpack values in local atom-based array from exchange with another proc +------------------------------------------------------------------------- */ + +int FixNNP::unpack_exchange(int nlocal, double *buf) +{ + for (int m = 0; m < nprev; m++) Q_hist[nlocal][m] = buf[m]; + return nprev; + //for (int m = 0; m < nprev; m++) t_hist[nlocal][m] = buf[nprev+m]; + //return nprev*2; +} + +/* ---------------------------------------------------------------------- */ + +double FixNNP::parallel_norm( double *v, int n) +{ + int i; + double my_sum, norm_sqr; + + int ii; + int *ilist; + + ilist = list->ilist; + + my_sum = 0.0; + norm_sqr = 0.0; + for (ii = 0; ii < n; ++ii) { + i = ilist[ii]; + if (atom->mask[i] & groupbit) + my_sum += SQR( v[i]); + } + + MPI_Allreduce( &my_sum, &norm_sqr, 1, MPI_DOUBLE, MPI_SUM, world); + + return sqrt( norm_sqr); +} + +/* ---------------------------------------------------------------------- */ + +double FixNNP::parallel_dot( double *v1, double *v2, int n) +{ + int i; + double my_dot, res; + + int ii; + int *ilist; + + ilist = list->ilist; + + my_dot = 0.0; + res = 0.0; + for (ii = 0; ii < n; ++ii) { + i = ilist[ii]; + if (atom->mask[i] & groupbit) + my_dot += v1[i] * v2[i]; + } + + MPI_Allreduce( &my_dot, &res, 1, MPI_DOUBLE, MPI_SUM, world); + + return res; +} + +double FixNNP::parallel_vector_acc( double *v, int n) +{ + int i; + double my_acc, res; + + int ii; + int *ilist; + + ilist = list->ilist; + + my_acc = 0.0; + res = 0.0; + for (ii = 0; ii < n; ++ii) { + i = ilist[ii]; + if (atom->mask[i] & groupbit) + my_acc += v[i]; + } + + MPI_Allreduce( &my_acc, &res, 1, MPI_DOUBLE, MPI_SUM, world); + + return res; +} + +void FixNNP::vector_sum( double* dest, double c, double* v, + double d, double* y, int k) +{ + int kk; + int *ilist; + + ilist = list->ilist; + + for (--k; k>=0; --k) { + kk = ilist[k]; + if (atom->mask[kk] & groupbit) + dest[kk] = c * v[kk] + d * y[kk]; + } +} + +void FixNNP::vector_add( double* dest, double c, double* v, int k) +{ + int kk; + int *ilist; + + ilist = list->ilist; + + for (--k; k>=0; --k) { + kk = ilist[k]; + if (atom->mask[kk] & groupbit) + dest[kk] += c * v[kk]; + } +} + +void FixNNP::isPeriodic() +{ + if (domain->nonperiodic == 0) periodic = true; + else periodic = false; +} + +///////////OLD//////////// +void FixNNP::QEqSerial() +{ + double t_start, t_end; + double sum; + + n = atom->nlocal; + N = atom->nlocal + atom->nghost; + + // grow arrays if necessary + // need to be atom->nmax in length + + //if (atom->nmax > nmax) reallocate_storage(); + if (n > n_cap*DANGER_ZONE || m_fill > m_cap*DANGER_ZONE) + reallocate_matrix(); + + init_matvec(); + //matvecs = CGSerial(b, Q); + + // external C library (serial) + r8ge_cg(n+1,A.val,b,Q); + r8ge_cg(n+1,A.val,b,Q); + + // TODO: be careful with indexing here + sum = 0.0; + for (int i=0; iq[i] = Q[i]; + } + +} + + diff --git a/src/interface/LAMMPS/fix_nnp.h b/src/interface/LAMMPS/fix_nnp.h new file mode 100644 index 0000000000..869252f07f --- /dev/null +++ b/src/interface/LAMMPS/fix_nnp.h @@ -0,0 +1,194 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ +#ifdef FIX_CLASS + +FixStyle(nnp,FixNNP) + +#else + +#ifndef LMP_FIX_NNP_H +#define LMP_FIX_NNP_H + +#include +#include "fix.h" +#include "InterfaceLammps.h" + + +namespace LAMMPS_NS { + + class FixNNP : public Fix { + public: + FixNNP(class LAMMPS *, int, char **); + ~FixNNP(); + + int setmask(); + virtual void post_constructor(); + virtual void init(); + void init_list(int,class NeighList *); + virtual void init_storage(); + void setup_pre_force(int); + virtual void pre_force(int); + + //void setup_pre_force_respa(int, int); + //void pre_force_respa(int, int, int); + + void min_setup_pre_force(int); + void min_pre_force(int); + + int matvecs; + double qeq_time; + + protected: + int nevery,nnpflag; + int n, N, m_fill; + int n_cap, nmax, m_cap; + int pack_flag; + class NeighList *list; + class PairNNP *nnp; + + + double tolerance; // tolerance for the norm of the rel residual in CG + bool periodic; + + // QEq arrays + double *chi,*hardness,*sigma; + + // Forces + double *fLambda,*dchidxyz,*dEdQ; + + bigint ngroup; + + // charges + double *Q; + + void allocate_qeq(); + void deallocate_qeq(); + void setup_qeq(); + void pre_force_qeq(); + void run_network(); + + //TODO:to be removed + char *pertype_option; + virtual void pertype_parameters(char*); + virtual void allocate_storage(); + virtual void deallocate_storage(); + void reallocate_storage(); + virtual void allocate_matrix(); + void deallocate_matrix(); + void reallocate_matrix(); + + + //// Function Minimization Approach + + double *xall,*yall,*zall; // all atoms (parallelization) + + gsl_multimin_function_fdf QEq_minimizer; // find a better name + gsl_multimin_function_fdf fLambda_minimizer; // fLambda calculator + + double qref; // TODO: total ref charge of the system, normally it will be read from n2p2 ? + + const gsl_multimin_fdfminimizer_type *T; + gsl_multimin_fdfminimizer *s; + + // Minimization Setup for Force Lambda + double fLambda_f(const gsl_vector*); + void fLambda_df(const gsl_vector*, gsl_vector*); + void fLambda_fdf(const gsl_vector*, double*, gsl_vector*); + + static double fLambda_f_wrap(const gsl_vector*, void*); + static void fLambda_df_wrap(const gsl_vector*, void*, gsl_vector*); + static void fLambda_fdf_wrap(const gsl_vector*, void*, double*, gsl_vector*); + + void calculate_fLambda(); + + // Minimization Setup for QEq energy + double QEq_energy(const gsl_vector*); + void dEdQ(const gsl_vector*, gsl_vector*); + void EdEdQ(const gsl_vector*, double*, gsl_vector*); + + static double QEq_energy_wrap(const gsl_vector*, void*); + static void dEdQ_wrap(const gsl_vector*, void*, gsl_vector*); + static void EdEdQ_wrap(const gsl_vector*, void*, double*, gsl_vector*); + + void calculate_QEqCharges(); + + //// Electrostatics + double E_elec; // electrostatic energy + + double *rscr; // screening cutoff radii + + double screen_f(double); + double screen_df(double); + void screen_fdf(); + + /// Matrix Approach (DEPRECATED) + + typedef struct{ + int n, m; + int *firstnbr; + int *numnbrs; + int *jlist; + double *val; + double **val2d; + double ***dvalq; // dAdxyzQ + } sparse_matrix; + + sparse_matrix A; + double *Adia_inv; + double *b,*b_der; // b_der is the b vector during the derivative calculation, it has more entries than b + double *b_prc, *b_prm; + + //CG storage + double *p, *q, *r, *d; + + virtual void init_matvec(); + void init_A(); + virtual void compute_A(); + double calculate_A(int, int, double); + virtual void calculate_Q(); + + void compute_dAdxyzQ(); + double calculate_dAdxyzQ(double, double, int, int); + + virtual int CG(double*,double*); + + virtual void sparse_matvec(sparse_matrix*,double*,double*); + + virtual int pack_forward_comm(int, int *, double *, int, int *); + virtual void unpack_forward_comm(int, int, double *); + virtual int pack_reverse_comm(int, int, double *); + virtual void unpack_reverse_comm(int, int *, double *); + virtual double memory_usage(); + virtual void grow_arrays(int); + virtual void copy_arrays(int, int, int); + virtual int pack_exchange(int, double *); + virtual int unpack_exchange(int, double *); + + virtual double parallel_norm( double*, int ); + virtual double parallel_dot( double*, double*, int ); + virtual double parallel_vector_acc( double*, int ); + + virtual void vector_sum(double*,double,double*,double,double*,int); + virtual void vector_add(double*, double, double*,int); + + void isPeriodic(); // periodicity check to decide on how to fill A matrix + + //TODO:old versions + void QEqSerial(); + + }; + +} + +#endif +#endif diff --git a/src/interface/LAMMPS/fix_qeq_gaussian.cpp b/src/interface/LAMMPS/fix_qeq_gaussian.cpp new file mode 100644 index 0000000000..4b746d42ea --- /dev/null +++ b/src/interface/LAMMPS/fix_qeq_gaussian.cpp @@ -0,0 +1,1169 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "fix_qeq_gaussian.h" +#include +#include +#include +#include +#include //exit(0); +#include "pair_nnp.h" +#include "atom.h" +#include "comm.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "update.h" +#include "force.h" +#include "group.h" +#include "pair.h" +#include "respa.h" +#include "memory.h" +#include "citeme.h" +#include "error.h" + +using namespace LAMMPS_NS; +using namespace FixConst; + +#define EV_TO_KCAL_PER_MOL 14.4 +//#define DANGER_ZONE 0.95 +//#define LOOSE_ZONE 0.7 +#define SQR(x) ((x)*(x)) +#define CUBE(x) ((x)*(x)*(x)) +#define MIN_NBRS 100 +#define MIN_CAP 50 +#define DANGER_ZONE 0.90 +#define SAFE_ZONE 1.2 + +/* ---------------------------------------------------------------------- */ + +FixQEqGaussian::FixQEqGaussian(LAMMPS *lmp, int narg, char **arg) : + Fix(lmp, narg, arg), pertype_option(NULL) +{ + //TODO: we plan to invoke this fix without requiring a user-defined fix command + //if (narg<8 || narg>9) error->all(FLERR,"Illegal fix qeq/reax command"); + + //nevery = force->inumeric(FLERR,arg[3]); + //if (nevery <= 0) error->all(FLERR,"Illegal fix qeq/reax command"); + + //swa = force->numeric(FLERR,arg[4]); + //swb = force->numeric(FLERR,arg[5]); + //tolerance = force->numeric(FLERR,arg[6]); + //int len = strlen(arg[7]) + 1; + //pertype_option = new char[len]; + //strcpy(pertype_option,arg[7]); + + // dual CG support only available for USER-OMP variant + // check for compatibility is in Fix::post_constructor() + //dual_enabled = 0; + //if (narg == 9) { + // if (strcmp(arg[8],"dual") == 0) dual_enabled = 1; + // else error->all(FLERR,"Illegal fix qeq/reax command"); + //} + + n = n_cap = 0; + N = nmax = 0; + m_fill = m_cap = 0; + pack_flag = 0; + Q = NULL; + + nprev = 4; + + Adia_inv = NULL; + b = NULL; + b_prc = NULL; + b_prm = NULL; + + // CG + p = NULL; + q = NULL; + r = NULL; + d = NULL; + + // H matrix + A.firstnbr = NULL; + A.numnbrs = NULL; + A.jlist = NULL; + A.val = NULL; + + // dual CG support + // Update comm sizes for this fix + //if (dual_enabled) comm_forward = comm_reverse = 2; + //else comm_forward = comm_reverse = 1; + + // perform initial allocation of atom-based arrays + // register with Atom class + + //nnp = NULL; + Q_hist = NULL; + grow_arrays(atom->nmax+1); + atom->add_callback(0); + + for (int i = 0; i < atom->nmax + 1; i++) + for (int j = 0; j < nprev; ++j) + Q_hist[i][j] = 0; +} + +/* ---------------------------------------------------------------------- */ + +FixQEqGaussian::~FixQEqGaussian() +{ + if (copymode) return; + + delete[] pertype_option; + + // unregister callbacks to this fix from Atom class + + atom->delete_callback(id,0); + + memory->destroy(Q_hist); + + deallocate_storage(); + deallocate_matrix(); + + memory->destroy(chi); + memory->destroy(hardness); + memory->destroy(sigma); +} + +/* ---------------------------------------------------------------------- */ + +//TODO: check this later +void FixQEqGaussian::post_constructor() +{ + + Pair *pair = force->pair_match("nnp",0); + + int tmp,ntypes; + ntypes = atom->ntypes; + + chi = (double *) pair->extract("chi",tmp); + hardness = (double *) pair->extract("hardness",tmp); + sigma = (double *) pair->extract("sigma",tmp); + if (chi == NULL || hardness == NULL || sigma == NULL) + error->all(FLERR,"Could not extract qeq params from pair nnp"); + + MPI_Bcast(&chi[1],ntypes,MPI_DOUBLE,0,world); + MPI_Bcast(&hardness[1],ntypes,MPI_DOUBLE,0,world); + MPI_Bcast(&sigma[1],ntypes,MPI_DOUBLE,0,world); + + return; + +} + +/* ---------------------------------------------------------------------- */ + +int FixQEqGaussian::setmask() +{ + int mask = 0; + mask |= POST_FORCE; + mask |= PRE_FORCE; + mask |= PRE_FORCE_RESPA; + mask |= MIN_PRE_FORCE; + return mask; +} + + +/* ---------------------------------------------------------------------- */ + +void FixQEqGaussian::allocate_storage() +{ + std::cout << atom->nmax << '\n'; + exit(0); + nmax = atom->nmax; + exit(0); + std::cout << Q << '\n'; + + // TODO: check all of these +1 values (LM) + memory->create(Q,nmax+1,"qeq_gaussian:q"); + + memory->create(Adia_inv,nmax+1,"qeq_gaussian:Adia_inv"); + memory->create(b,nmax+1,"qeq_gaussian:b"); + memory->create(b_prc,nmax+1,"qeq_gaussian:b_prc"); + memory->create(b_prm,nmax+1,"qeq_gaussian:b_prm"); + + // dual CG support + int size = nmax; + if (dual_enabled) size*= 2; + + size = size + 1; + memory->create(p,size,"qeq_gaussian:p"); + memory->create(q,size,"qeq_gaussian:q"); + memory->create(r,size,"qeq_gaussian:r"); + memory->create(d,size,"qeq_gaussian:d"); +} + +/* ---------------------------------------------------------------------- */ + +void FixQEqGaussian::deallocate_storage() +{ + + memory->destroy(Adia_inv); + memory->destroy(b); + memory->destroy( b_prc ); + memory->destroy( b_prm ); + + memory->destroy( p ); + memory->destroy( q ); + memory->destroy( r ); + memory->destroy( d ); +} + +/* ---------------------------------------------------------------------- */ + +void FixQEqGaussian::reallocate_storage() +{ + deallocate_storage(); + allocate_storage(); + init_storage(); +} + +/* ---------------------------------------------------------------------- */ + +void FixQEqGaussian::allocate_matrix() +{ + int i,ii,inum,m; + int *ilist, *numneigh; + + int mincap; + double safezone; + + mincap = MIN_CAP; + safezone = SAFE_ZONE; + + n = atom->nlocal; + n_cap = MAX( (int)(n * safezone), mincap); + + // determine the total space for the A matrix + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + + m = 0; + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + m += numneigh[i]; + } + m_cap = MAX( (int)(m * safezone), mincap * MIN_NBRS); + + A.n = n_cap; + A.m = m_cap; + memory->create(A.firstnbr,n_cap,"qeq_gaussian:A.firstnbr"); + memory->create(A.numnbrs,n_cap,"qeq_gaussian:A.numnbrs"); + memory->create(A.jlist,m_cap,"qeq_gaussian:A.jlist"); + memory->create(A.val,m_cap,"qeq_gaussian:A.val"); +} + +/* ---------------------------------------------------------------------- */ + +void FixQEqGaussian::deallocate_matrix() +{ + memory->destroy( A.firstnbr ); + memory->destroy( A.numnbrs ); + memory->destroy( A.jlist ); + memory->destroy( A.val ); +} + +/* ---------------------------------------------------------------------- */ + +void FixQEqGaussian::reallocate_matrix() +{ + deallocate_matrix(); + allocate_matrix(); +} + +/* ---------------------------------------------------------------------- */ + +void FixQEqGaussian::init() +{ + if (!atom->q_flag) + error->all(FLERR,"Missing atom attribute q"); + + // need a half neighbor list w/ Newton off and ghost neighbors + // built whenever re-neighboring occurs + + int irequest = neighbor->request(this,instance_me); + neighbor->requests[irequest]->pair = 0; + neighbor->requests[irequest]->fix = 1; + neighbor->requests[irequest]->newton = 2; + neighbor->requests[irequest]->ghost = 1; + +} + +/* ---------------------------------------------------------------------- */ + +void FixQEqGaussian::init_list(int /*id*/, NeighList *ptr) +{ + list = ptr; +} + +/* ---------------------------------------------------------------------- */ + +void FixQEqGaussian::setup_pre_force(int vflag) +{ + deallocate_storage(); + allocate_storage(); + + init_storage(); + + deallocate_matrix(); + allocate_matrix(); + + pre_force(vflag); +} + +/* ---------------------------------------------------------------------- */ + +void FixQEqGaussian::setup_pre_force_respa(int vflag, int ilevel) +{ + if (ilevel < nlevels_respa-1) return; + setup_pre_force(vflag); +} + +/* ---------------------------------------------------------------------- */ + +void FixQEqGaussian::min_setup_pre_force(int vflag) +{ + setup_pre_force(vflag); +} + +//TODO: check me +void FixQEqGaussian::init_storage() +{ + int NN; + + NN = list->inum + list->gnum; + + for (int i = 0; i < NN; i++) { + Adia_inv[i] = 1. / (hardness[atom->type[i]] + (1. / (sigma[atom->type[i]] * sqrt(M_PI)))); + b[i] = -chi[atom->tag[i]]; //TODO: our electronegativities are not type-dependent !!! + b_prc[i] = 0; + b_prm[i] = 0; + Q[i] = 0; + } + Adia_inv[NN] = 0.0; + b[NN] = 0.0; //TODO: Qref normally !! +} + +/* ---------------------------------------------------------------------- */ +//TODO: this is the main control routine +void FixQEqGaussian::pre_force(int /*vflag*/) +{ + + double t_start, t_end; + + if (update->ntimestep % nevery) return; + if (comm->me == 0) t_start = MPI_Wtime(); + + n = atom->nlocal; + N = atom->nlocal + atom->nghost; + + // grow arrays if necessary + // need to be atom->nmax in length + + if (atom->nmax > nmax) reallocate_storage(); + if (n > n_cap*DANGER_ZONE || m_fill > m_cap*DANGER_ZONE) + reallocate_matrix(); + + init_matvec(); + matvecs = CG(b, Q); // CG on parallel + calculate_Q(); + + if (comm->me == 0) { + t_end = MPI_Wtime(); + qeq_time = t_end - t_start; + } +} + +/* ---------------------------------------------------------------------- */ + +void FixQEqGaussian::pre_force_respa(int vflag, int ilevel, int /*iloop*/) +{ + if (ilevel == nlevels_respa-1) pre_force(vflag); +} + +/* ---------------------------------------------------------------------- */ + +void FixQEqGaussian::min_pre_force(int vflag) +{ + pre_force(vflag); +} + +/* ---------------------------------------------------------------------- */ + +void FixQEqGaussian::init_matvec() +{ + /* fill-in A matrix */ + compute_A(); + + int nn, ii, i; + int *ilist; + + nn = list->inum; + ilist = list->ilist; + + for (ii = 0; ii < nn; ++ii) { + i = ilist[ii]; + if (atom->mask[i] & groupbit) { + + //TODO: discuss this + /* init pre-conditioner for H and init solution vectors */ + Adia_inv[i] = 1. / (hardness[atom->type[i]] + (1. / (sigma[atom->type[i]] * sqrt(M_PI)))); + b[i] = -chi[ atom->tag[i] ]; //TODO:check this tag (it was type!) + + /* quadratic extrapolation for s & t from previous solutions */ + //t[i] = t_hist[i][2] + 3 * ( t_hist[i][0] - t_hist[i][1]); + + //TODO: discuss this + /* cubic extrapolation for q from previous solutions */ + Q[i] = 4*(Q_hist[i][0]+Q_hist[i][2])-(6*Q_hist[i][1]+Q_hist[i][3]); + } + } + // add lm here ? + Adia_inv[nn] = 0.0; + b[nn] = 0.0; + + pack_flag = 2; + comm->forward_comm_fix(this); //Dist_vector( s ); + pack_flag = 3; + comm->forward_comm_fix(this); //Dist_vector( t ); +} + +/* ---------------------------------------------------------------------- */ + +void FixQEqGaussian::compute_A() +{ + int inum, jnum, *ilist, *jlist, *numneigh, **firstneigh; + int i, j, ii, jj, flag; + double dx, dy, dz, r_sqr; + const double SMALL = 0.0001; + + int *type = atom->type; + tagint *tag = atom->tag; + double **x = atom->x; + int *mask = atom->mask; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // fill in the A matrix + //TODO: check if everything is correct with regard to the LM + m_fill = 0; + r_sqr = 0; + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + if (mask[i] & groupbit) { + jlist = firstneigh[i]; + jnum = numneigh[i]; + A.firstnbr[i] = m_fill; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + + dx = x[j][0] - x[i][0]; + dy = x[j][1] - x[i][1]; + dz = x[j][2] - x[i][2]; + r_sqr = SQR(dx) + SQR(dy) + SQR(dz); + + flag = 0; + if (r_sqr <= SQR(10.0)) { //TODO: CHECK ME !! (10.0 is actually a radius) + if (j < n) flag = 1; + else if (tag[i] < tag[j]) flag = 1; + else if (tag[i] == tag[j]) { + if (dz > SMALL) flag = 1; + else if (fabs(dz) < SMALL) { + if (dy > SMALL) flag = 1; + else if (fabs(dy) < SMALL && dx > SMALL) + flag = 1; + } + } + } + + if (flag) { + A.jlist[m_fill] = j; + A.val[m_fill] = calculate_A( sqrt(r_sqr), sigma[type[i]], sigma[type[j]]); + m_fill++; + } + } + A.numnbrs[i] = m_fill - A.firstnbr[i]; + } + } + + if (m_fill >= A.m) { + char str[128]; + sprintf(str,"A matrix size has been exceeded: m_fill=%d A.m=%d\n", + m_fill, A.m); + error->warning(FLERR,str); + error->all(FLERR,"Insufficient QEq matrix size"); + } +} + +/* ---------------------------------------------------------------------- */ + +double FixQEqGaussian::calculate_A( double r, double sigma_i, double sigma_j) +{ + + double nom, denom, res; + + if (true) //non-periodic A matrix + { + nom = erf(r / sqrt(2.0 * (sigma_i*sigma_i + sigma_j*sigma_j))); + denom = r; + res = nom / denom; + } + + return res; +} + +/* ---------------------------------------------------------------------- */ + +int FixQEqGaussian::CG( double *b, double *x) +{ + int i, j, imax; + double tmp, alpha, beta, b_norm; + double sig_old, sig_new; + + int nn, jj; + int *ilist; + + nn = list->inum; + ilist = list->ilist; + + imax = 200; + + pack_flag = 1; + sparse_matvec( &A, x, q); + comm->reverse_comm_fix(this); //Coll_Vector( q ); + + vector_sum( r , 1., b, -1., q, nn); + + for (jj = 0; jj < nn+1; ++jj) { //TODO:check +1 (LM) + j = ilist[jj]; + if (atom->mask[j] & groupbit) + d[j] = r[j] * Adia_inv[j]; //pre-condition + } + + b_norm = parallel_norm( b, nn); + sig_new = parallel_dot( r, d, nn); + + for (i = 1; i < imax && sqrt(sig_new) / b_norm > tolerance; ++i) { + comm->forward_comm_fix(this); //Dist_vector( d ); + sparse_matvec( &A, d, q ); + comm->reverse_comm_fix(this); //Coll_vector( q ); + + tmp = parallel_dot( d, q, nn); + alpha = sig_new / tmp; + + vector_add( x, alpha, d, nn ); + vector_add( r, -alpha, q, nn ); + + // pre-conditioning + for (jj = 0; jj < nn; ++jj) { + j = ilist[jj]; + if (atom->mask[j] & groupbit) + p[j] = r[j] * Adia_inv[j]; + } + + sig_old = sig_new; + sig_new = parallel_dot( r, p, nn); + + beta = sig_new / sig_old; + vector_sum( d, 1., p, beta, d, nn ); + } + + if (i >= imax && comm->me == 0) { + char str[128]; + sprintf(str,"CG convergence failed after %d iterations " + "at " BIGINT_FORMAT " step",i,update->ntimestep); + error->warning(FLERR,str); + } + + return i; +} + + +/* ---------------------------------------------------------------------- */ + +void FixQEqGaussian::sparse_matvec( sparse_matrix *A, double *x, double *b) +{ + int i, j, itr_j; + int nn, NN, ii; + int *ilist; + + nn = list->inum; + NN = list->inum + list->gnum; + ilist = list->ilist; + + for (ii = 0; ii < nn + 1; ++ii) { //TODO: +1 ??? + i = ilist[ii]; + if (atom->mask[i] & groupbit) + b[i] = (hardness[ atom->type[i] ] + (1. / (sigma[atom->type[i]] * sqrt(M_PI)))) * x[i]; //TODO: check me + } + + for (ii = nn; ii < NN + 1; ++ii) { + i = ilist[ii]; + if (atom->mask[i] & groupbit) + b[i] = 0; + } + + for (ii = 0; ii < nn + 1; ++ii) { + i = ilist[ii]; + if (atom->mask[i] & groupbit) { + for (itr_j=A->firstnbr[i]; itr_jfirstnbr[i]+A->numnbrs[i]; itr_j++) { + j = A->jlist[itr_j]; + b[i] += A->val[itr_j] * x[j]; + b[j] += A->val[itr_j] * x[i]; + } + } + } + +} + +/* ---------------------------------------------------------------------- */ + +void FixQEqGaussian::calculate_Q() +{ + int i, k; + double u, Q_sum; + double *q = atom->q; + + int nn, ii; + int *ilist; + + nn = list->inum; + ilist = list->ilist; + + Q_sum = parallel_vector_acc( Q, nn); + + for (ii = 0; ii < nn; ++ii) { + i = ilist[ii]; + if (atom->mask[i] & groupbit) { + q[i] = Q[i]; + /* backup Q */ + for (k = nprev-1; k > 0; --k) { + Q_hist[i][k] = Q_hist[i][k-1]; + } + Q_hist[i][0] = Q[i]; + } + } + + pack_flag = 4; + comm->forward_comm_fix(this); //Dist_vector( atom->q ); +} + +/* ---------------------------------------------------------------------- */ + +int FixQEqGaussian::pack_forward_comm(int n, int *list, double *buf, + int /*pbc_flag*/, int * /*pbc*/) +{ + int m; + + //TODO: check me -> communication here + if (pack_flag == 1) + for(m = 0; m < n; m++) buf[m] = d[list[m]]; + else if (pack_flag == 2) + for(m = 0; m < n; m++) buf[m] = Q[list[m]]; + else if (pack_flag == 3) + for(m = 0; m < n; m++) buf[m] = Q[list[m]]; + else if (pack_flag == 4) + for(m = 0; m < n; m++) buf[m] = atom->q[list[m]]; + else if (pack_flag == 5) { + m = 0; + for(int i = 0; i < n; i++) { + int j = 2 * list[i]; + buf[m++] = d[j ]; + buf[m++] = d[j+1]; + } + return m; + } + return n; +} + +/* ---------------------------------------------------------------------- */ + +void FixQEqGaussian::unpack_forward_comm(int n, int first, double *buf) +{ + int i, m; + + if (pack_flag == 1) + for(m = 0, i = first; m < n; m++, i++) d[i] = buf[m]; + else if (pack_flag == 2) + for(m = 0, i = first; m < n; m++, i++) Q[i] = buf[m]; + else if (pack_flag == 3) + for(m = 0, i = first; m < n; m++, i++) Q[i] = buf[m]; + else if (pack_flag == 4) + for(m = 0, i = first; m < n; m++, i++) atom->q[i] = buf[m]; + else if (pack_flag == 5) { + int last = first + n; + m = 0; + for(i = first; i < last; i++) { + int j = 2 * i; + d[j ] = buf[m++]; + d[j+1] = buf[m++]; + } + } +} + +/* ---------------------------------------------------------------------- */ + +int FixQEqGaussian::pack_reverse_comm(int n, int first, double *buf) +{ + int i, m; + if (pack_flag == 5) { + m = 0; + int last = first + n; + for(i = first; i < last; i++) { + int indxI = 2 * i; + buf[m++] = q[indxI ]; + buf[m++] = q[indxI+1]; + } + return m; + } else { + for (m = 0, i = first; m < n; m++, i++) buf[m] = q[i]; + return n; + } +} + +/* ---------------------------------------------------------------------- */ + +void FixQEqGaussian::unpack_reverse_comm(int n, int *list, double *buf) +{ + if (pack_flag == 5) { + int m = 0; + for(int i = 0; i < n; i++) { + int indxI = 2 * list[i]; + q[indxI ] += buf[m++]; + q[indxI+1] += buf[m++]; + } + } else { + for (int m = 0; m < n; m++) q[list[m]] += buf[m]; + } +} + +/* ---------------------------------------------------------------------- + memory usage of local atom-based arrays +------------------------------------------------------------------------- */ + +double FixQEqGaussian::memory_usage() +{ + double bytes; + + bytes = atom->nmax*nprev*2 * sizeof(double); // Q_hist + bytes += atom->nmax*11 * sizeof(double); // storage + bytes += n_cap*2 * sizeof(int); // matrix... + bytes += m_cap * sizeof(int); + bytes += m_cap * sizeof(double); + + if (dual_enabled) + bytes += atom->nmax*4 * sizeof(double); // double size for q, d, r, and p + + return bytes; +} + +/* ---------------------------------------------------------------------- + allocate fictitious charge arrays +------------------------------------------------------------------------- */ + +void FixQEqGaussian::grow_arrays(int nmax) +{ + memory->grow(Q_hist,nmax,nprev,"qeq:Q_hist"); + //memory->grow(t_hist,nmax,nprev,"qeq:t_hist"); +} + +/* ---------------------------------------------------------------------- + copy values within fictitious charge arrays +------------------------------------------------------------------------- */ + +void FixQEqGaussian::copy_arrays(int i, int j, int /*delflag*/) +{ + for (int m = 0; m < nprev; m++) { + Q_hist[j][m] = Q_hist[i][m]; + } +} + +/* ---------------------------------------------------------------------- + pack values in local atom-based array for exchange with another proc +------------------------------------------------------------------------- */ + +int FixQEqGaussian::pack_exchange(int i, double *buf) +{ + for (int m = 0; m < nprev; m++) buf[m] = Q_hist[i][m]; + //for (int m = 0; m < nprev; m++) buf[nprev+m] = t_hist[i][m]; + return nprev*2; +} + +/* ---------------------------------------------------------------------- + unpack values in local atom-based array from exchange with another proc +------------------------------------------------------------------------- */ + +int FixQEqGaussian::unpack_exchange(int nlocal, double *buf) +{ + for (int m = 0; m < nprev; m++) Q_hist[nlocal][m] = buf[m]; + //for (int m = 0; m < nprev; m++) t_hist[nlocal][m] = buf[nprev+m]; + return nprev*2; +} + +/* ---------------------------------------------------------------------- */ + +double FixQEqGaussian::parallel_norm( double *v, int n) +{ + int i; + double my_sum, norm_sqr; + + int ii; + int *ilist; + + ilist = list->ilist; + + my_sum = 0.0; + norm_sqr = 0.0; + for (ii = 0; ii < n; ++ii) { + i = ilist[ii]; + if (atom->mask[i] & groupbit) + my_sum += SQR( v[i]); + } + + MPI_Allreduce( &my_sum, &norm_sqr, 1, MPI_DOUBLE, MPI_SUM, world); + + return sqrt( norm_sqr); +} + +/* ---------------------------------------------------------------------- */ + +double FixQEqGaussian::parallel_dot( double *v1, double *v2, int n) +{ + int i; + double my_dot, res; + + int ii; + int *ilist; + + ilist = list->ilist; + + my_dot = 0.0; + res = 0.0; + for (ii = 0; ii < n; ++ii) { + i = ilist[ii]; + if (atom->mask[i] & groupbit) + my_dot += v1[i] * v2[i]; + } + + MPI_Allreduce( &my_dot, &res, 1, MPI_DOUBLE, MPI_SUM, world); + + return res; +} + +/* ---------------------------------------------------------------------- */ + +double FixQEqGaussian::parallel_vector_acc( double *v, int n) +{ + int i; + double my_acc, res; + + int ii; + int *ilist; + + ilist = list->ilist; + + my_acc = 0.0; + res = 0.0; + for (ii = 0; ii < n; ++ii) { + i = ilist[ii]; + if (atom->mask[i] & groupbit) + my_acc += v[i]; + } + + MPI_Allreduce( &my_acc, &res, 1, MPI_DOUBLE, MPI_SUM, world); + + return res; +} + +/* ---------------------------------------------------------------------- */ + +void FixQEqGaussian::vector_sum( double* dest, double c, double* v, + double d, double* y, int k) +{ + int kk; + int *ilist; + + ilist = list->ilist; + + for (--k; k>=0; --k) { + kk = ilist[k]; + if (atom->mask[kk] & groupbit) + dest[kk] = c * v[kk] + d * y[kk]; + } +} + +void FixQEqGaussian::vector_add( double* dest, double c, double* v, int k) +{ + int kk; + int *ilist; + + ilist = list->ilist; + + for (--k; k>=0; --k) { + kk = ilist[k]; + if (atom->mask[kk] & groupbit) + dest[kk] += c * v[kk]; + } +} + +int FixQEqGaussian::test_dummy() +{ + return 18; +} + +void FixQEqGaussian::QEq_serial(double* chi, double* hardness, double* sigma, double* Q) +{ + //manage storage and other setup & fill matrix A + //deallocate_storage(); + allocate_storage(); + + //init_storage_serial(); + + //deallocate_matrix(); + //allocate_matrix(); + + + //exit(0); + //fill matrix A and run CG in serial + //runQEq_serial(); + +} + +void FixQEqGaussian::init_storage_serial() +{ + int NN; + + NN = list->inum + list->gnum; + + for (int i = 0; i < NN; i++) { + Adia_inv[i] = 1. / (hardness[atom->type[i]] + (1. / (sigma[atom->type[i]] * sqrt(M_PI)))); + b[i] = -chi[atom->tag[i]]; //TODO: our electronegativities are not type-dependent !!! + b_prc[i] = 0; + b_prm[i] = 0; + Q[i] = 0; + } + Adia_inv[NN] = 0.0; + b[NN] = 0.0; //TODO: Qref normally !! +} + +void FixQEqGaussian::runQEq_serial() +{ + + double t_start, t_end; + + if (update->ntimestep % nevery) return; + + n = atom->nlocal; + N = atom->nlocal + atom->nghost; + + // grow arrays if necessary + // need to be atom->nmax in length + + if (atom->nmax > nmax) reallocate_storage(); + if (n > n_cap*DANGER_ZONE || m_fill > m_cap*DANGER_ZONE) + reallocate_matrix(); + + init_matvec_serial(); + matvecs = CG_serial(b, Q); + //calculate_Q_serial(); + +} + +int FixQEqGaussian::CG_serial( double *b, double *x) +{ + int i, j, imax; + double tmp, alpha, beta, b_norm; + double sig_old, sig_new; + + int nn, jj; + int *ilist; + + nn = list->inum; + ilist = list->ilist; + + imax = 200; + + sparse_matvec( &A, x, q); + vector_sum( r , 1., b, -1., q, nn); + + for (jj = 0; jj < nn+1; ++jj) { //TODO:check +1 (LM) + j = ilist[jj]; + if (atom->mask[j] & groupbit) + d[j] = r[j] * Adia_inv[j]; //pre-condition + } + + b_norm = serial_norm( b, nn); + sig_new = serial_dot( r, d, nn); + + for (i = 1; i < imax && sqrt(sig_new) / b_norm > tolerance; ++i) { + sparse_matvec( &A, d, q ); + + tmp = serial_dot( d, q, nn); + alpha = sig_new / tmp; + + vector_add( x, alpha, d, nn ); + vector_add( r, -alpha, q, nn ); + + // pre-conditioning + for (jj = 0; jj < nn; ++jj) { + j = ilist[jj]; + if (atom->mask[j] & groupbit) + p[j] = r[j] * Adia_inv[j]; + } + + sig_old = sig_new; + sig_new = serial_dot( r, p, nn); + + beta = sig_new / sig_old; + vector_sum( d, 1., p, beta, d, nn ); + } + + if (i >= imax && comm->me == 0) { + char str[128]; + sprintf(str,"CG convergence failed after %d iterations " + "at " BIGINT_FORMAT " step",i,update->ntimestep); + error->warning(FLERR,str); + } + + return i; +} + +void FixQEqGaussian::calculate_Q_serial() +{ + int i, k; + double u, Q_sum; + double *q = atom->q; + + int nn, ii; + int *ilist; + + nn = list->inum; + ilist = list->ilist; + + Q_sum = serial_vector_acc( Q, nn); + + for (ii = 0; ii < nn; ++ii) { + i = ilist[ii]; + if (atom->mask[i] & groupbit) { + q[i] = Q[i]; + /* backup Q */ + for (k = nprev-1; k > 0; --k) { + Q_hist[i][k] = Q_hist[i][k-1]; + } + Q_hist[i][0] = Q[i]; + } + } + +} + +void FixQEqGaussian::init_matvec_serial() +{ + /* fill-in A matrix */ + compute_A(); + + int nn, ii, i; + int *ilist; + + nn = list->inum; + ilist = list->ilist; + + for (ii = 0; ii < nn; ++ii) { + i = ilist[ii]; + if (atom->mask[i] & groupbit) { + + //TODO: discuss this + /* init pre-conditioner for H and init solution vectors */ + Adia_inv[i] = 1. / (hardness[atom->type[i]] + (1. / (sigma[atom->type[i]] * sqrt(M_PI)))); + b[i] = -chi[ atom->tag[i] ]; //TODO:check this tag (it was type!) + + /* quadratic extrapolation for s & t from previous solutions */ + //t[i] = t_hist[i][2] + 3 * ( t_hist[i][0] - t_hist[i][1]); + + //TODO: discuss this + /* cubic extrapolation for q from previous solutions */ + Q[i] = 4*(Q_hist[i][0]+Q_hist[i][2])-(6*Q_hist[i][1]+Q_hist[i][3]); + } + } + // add lm here ? + Adia_inv[nn] = 0.0; + b[nn] = 0.0; +} + +double FixQEqGaussian::serial_norm( double *v, int n) +{ + int i; + double my_sum, norm_sqr; + + int ii; + int *ilist; + + ilist = list->ilist; + + my_sum = 0.0; + norm_sqr = 0.0; + for (ii = 0; ii < n; ++ii) { + i = ilist[ii]; + if (atom->mask[i] & groupbit) + my_sum += SQR( v[i]); + } + + return sqrt( norm_sqr); +} + +double FixQEqGaussian::serial_dot( double *v1, double *v2, int n) +{ + int i; + double my_dot, res; + + int ii; + int *ilist; + + ilist = list->ilist; + + my_dot = 0.0; + res = 0.0; + for (ii = 0; ii < n; ++ii) { + i = ilist[ii]; + if (atom->mask[i] & groupbit) + my_dot += v1[i] * v2[i]; + } + + return res; +} + +double FixQEqGaussian::serial_vector_acc( double *v, int n) +{ + int i; + double my_acc, res; + + int ii; + int *ilist; + + ilist = list->ilist; + + my_acc = 0.0; + res = 0.0; + for (ii = 0; ii < n; ++ii) { + i = ilist[ii]; + if (atom->mask[i] & groupbit) + my_acc += v[i]; + } + + return res; +} \ No newline at end of file diff --git a/src/interface/LAMMPS/fix_qeq_gaussian.h b/src/interface/LAMMPS/fix_qeq_gaussian.h new file mode 100644 index 0000000000..4c10ed88d0 --- /dev/null +++ b/src/interface/LAMMPS/fix_qeq_gaussian.h @@ -0,0 +1,145 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ +#ifdef FIX_CLASS + +FixStyle(qeq/gaussian,FixQEqGaussian) + +#else + +#ifndef LMP_FIX_QEQ_GAUSSIAN_H +#define LMP_FIX_QEQ_GAUSSIAN_H + +#include "fix.h" + +namespace LAMMPS_NS { + + class FixQEqGaussian : public Fix { + friend class PairNNP; + public: + FixQEqGaussian(class LAMMPS *, int, char **); + ~FixQEqGaussian(); + int setmask(); + virtual void post_constructor(); + virtual void init(); + void init_list(int,class NeighList *); + virtual void init_storage(); + void setup_pre_force(int); + virtual void pre_force(int); + + void setup_pre_force_respa(int, int); + void pre_force_respa(int, int, int); + + void min_setup_pre_force(int); + void min_pre_force(int); + + int test_dummy(); + + int matvecs; + double qeq_time; + + + protected: + int nevery,reaxflag; + int nprev; + int n, N, m_fill; + int n_cap, nmax, m_cap; + int pack_flag; + int nlevels_respa; + class NeighList *list; + + double tolerance; // tolerance for the norm of the rel residual in CG + + double *chi,*hardness,*sigma; // qeq parameters + + bigint ngroup; + + // fictitious charges + double *Q; + double **Q_hist; + + + typedef struct{ + int n, m; + int *firstnbr; + int *numnbrs; + int *jlist; + double *val; + } sparse_matrix; + + sparse_matrix A; + double *Adia_inv; + double *b; + double *b_prc, *b_prm; + + //CG storage + double *p, *q, *r, *d; + + // TODO: this is for testing/benchmarking + // a serial version of QEq + void QEq_serial(double *,double *, double *, double *); + void init_storage_serial(); + void runQEq_serial(); + void init_matvec_serial(); + int CG_serial(double*,double*); + void calculate_Q_serial(); + double serial_norm( double*, int ); + double serial_dot( double*, double*, int ); + double serial_vector_acc( double*, int ); + + // when these are virtual then we receive segmentation faults + void allocate_storage(); + void deallocate_storage(); + void reallocate_storage(); + void allocate_matrix(); + void deallocate_matrix(); + void reallocate_matrix(); + + char *pertype_option; // argument to determine how per-type info is obtained + + + virtual void init_matvec(); + void init_H(); + virtual void compute_A(); + double calculate_A(double,double,double); + virtual void calculate_Q(); + + virtual int CG(double*,double*); + //int GMRES(double*,double*); + virtual void sparse_matvec(sparse_matrix*,double*,double*); + + virtual int pack_forward_comm(int, int *, double *, int, int *); + virtual void unpack_forward_comm(int, int, double *); + virtual int pack_reverse_comm(int, int, double *); + virtual void unpack_reverse_comm(int, int *, double *); + virtual double memory_usage(); + virtual void grow_arrays(int); + virtual void copy_arrays(int, int, int); + virtual int pack_exchange(int, double *); + virtual int unpack_exchange(int, double *); + + virtual double parallel_norm( double*, int ); + virtual double parallel_dot( double*, double*, int ); + virtual double parallel_vector_acc( double*, int ); + + virtual void vector_sum(double*,double,double*,double,double*,int); + virtual void vector_add(double*, double, double*,int); + + // dual CG support + int dual_enabled; // 0: Original, separate s & t optimization; 1: dual optimization + + }; + +} + +#endif +#endif diff --git a/src/interface/LAMMPS/pair_nnp.cpp b/src/interface/LAMMPS/pair_nnp.cpp new file mode 100644 index 0000000000..8a70ed5555 --- /dev/null +++ b/src/interface/LAMMPS/pair_nnp.cpp @@ -0,0 +1,469 @@ +// Copyright 2018 Andreas Singraber (University of Vienna) +// +// This Source Code Form is subject to the terms of the Mozilla Public +// License, v. 2.0. If a copy of the MPL was not distributed with this +// file, You can obtain one at http://mozilla.org/MPL/2.0/. + +#include +#include +#include +#include +#include //exit(0); +#include "pair_nnp.h" +#include "atom.h" +#include "comm.h" +#include "force.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "memory.h" +#include "error.h" +#include "update.h" +#include "domain.h" // for the periodicity check (to be used) +//#include "fix_qeq_gaussian.h" + + +#define SQR(x) ((x)*(x)) +#define MIN_NBRS 100 +#define MIN_CAP 50 +#define DANGER_ZONE 0.90 +#define SAFE_ZONE 1.2 + + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +PairNNP::PairNNP(LAMMPS *lmp) : Pair(lmp) +{ + +} + +/* ---------------------------------------------------------------------- + check if allocated, since class can be destructed when incomplete +------------------------------------------------------------------------- */ + +PairNNP::~PairNNP() +{ +} + +/* ---------------------------------------------------------------------- */ + +void PairNNP::compute(int eflag, int vflag) +{ + if(eflag || vflag) ev_setup(eflag,vflag); + else evflag = vflag_fdotr = eflag_global = eflag_atom = 0; + + if (interface.getNnpType() == 2) //2G-HDNNPs + { + // Set number of local atoms and add index and element. + interface.setLocalAtoms(atom->nlocal,atom->tag,atom->type); + + // Transfer local neighbor list to NNP interface. + transferNeighborList(); + + // Compute symmetry functions, atomic neural networks and add up energy. + interface.process(); + + }else if (interface.getNnpType() == 4) //4G-HDNNPs + { + + // TODO: dQdr and other derivative arrays to be included + //transferCharges(); + + // calculate elec contributions to energy and forces + //electrostaticsSerial(eElec,atom->f); + + // run second NN for the short range contributions + //std::cout << 14555 << '\n'; + interface.process(); + //exit(0); + } + + // Do all stuff related to extrapolation warnings. + if(showew == true || showewsum > 0 || maxew >= 0) { + handleExtrapolationWarnings(); + } + + // get short-range forces of local and ghost atoms. + interface.getForces(atom->f); + + //for (int i=0; i<13; i++) { + // std::cout << atom->f[i][0] << '\n'; + //} + + // Add energy contribution to total energy. + if (eflag_global) + ev_tally(0,0,atom->nlocal,1,interface.getEnergy(),eElec,0.0,0.0,0.0,0.0); + + // Add atomic energy if requested (CAUTION: no physical meaning!). + if (eflag_atom) + for (int i = 0; i < atom->nlocal; ++i) + eatom[i] = interface.getAtomicEnergy(i); + + // If virial needed calculate via F dot r. + if (vflag_fdotr) virial_fdotr_compute(); +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairNNP::settings(int narg, char **arg) +{ + int iarg = 0; + + if (narg == 0) error->all(FLERR,"Illegal pair_style command"); + + // default settings + int len = strlen("nnp/") + 1; + directory = new char[len]; + strcpy(directory,"nnp/"); + showew = true; + showewsum = 0; + maxew = 0; + resetew = false; + cflength = 1.0; + cfenergy = 1.0; + len = strlen("") + 1; + emap = new char[len]; + strcpy(emap,""); + numExtrapolationWarningsTotal = 0; + numExtrapolationWarningsSummary = 0; + + while(iarg < narg) { + // set NNP directory + if (strcmp(arg[iarg],"dir") == 0) { + if (iarg+2 > narg) + error->all(FLERR,"Illegal pair_style command"); + delete[] directory; + len = strlen(arg[iarg+1]) + 2; + directory = new char[len]; + sprintf(directory, "%s/", arg[iarg+1]); + iarg += 2; + // element mapping + } else if (strcmp(arg[iarg],"emap") == 0) { + if (iarg+2 > narg) + error->all(FLERR,"Illegal pair_style command"); + delete[] emap; + len = strlen(arg[iarg+1]) + 1; + emap = new char[len]; + sprintf(emap, "%s", arg[iarg+1]); + iarg += 2; + // show extrapolation warnings + } else if (strcmp(arg[iarg],"showew") == 0) { + if (iarg+2 > narg) + error->all(FLERR,"Illegal pair_style command"); + if (strcmp(arg[iarg+1],"yes") == 0) + showew = true; + else if (strcmp(arg[iarg+1],"no") == 0) + showew = false; + else + error->all(FLERR,"Illegal pair_style command"); + iarg += 2; + // show extrapolation warning summary + } else if (strcmp(arg[iarg],"showewsum") == 0) { + if (iarg+2 > narg) + error->all(FLERR,"Illegal pair_style command"); + showewsum = force->inumeric(FLERR,arg[iarg+1]); + iarg += 2; + // maximum allowed extrapolation warnings + } else if (strcmp(arg[iarg],"maxew") == 0) { + if (iarg+2 > narg) + error->all(FLERR,"Illegal pair_style command"); + maxew = force->inumeric(FLERR,arg[iarg+1]); + iarg += 2; + // reset extrapolation warning counter + } else if (strcmp(arg[iarg],"resetew") == 0) { + if (iarg+2 > narg) + error->all(FLERR,"Illegal pair_style command"); + if (strcmp(arg[iarg+1],"yes") == 0) + resetew = true; + else if (strcmp(arg[iarg+1],"no") == 0) + resetew = false; + else + error->all(FLERR,"Illegal pair_style command"); + iarg += 2; + // length unit conversion factor + } else if (strcmp(arg[iarg],"cflength") == 0) { + if (iarg+2 > narg) + error->all(FLERR,"Illegal pair_style command"); + cflength = force->numeric(FLERR,arg[iarg+1]); + iarg += 2; + // energy unit conversion factor + } else if (strcmp(arg[iarg],"cfenergy") == 0) { + if (iarg+2 > narg) + error->all(FLERR,"Illegal pair_style command"); + cfenergy = force->numeric(FLERR,arg[iarg+1]); + iarg += 2; + } else error->all(FLERR,"Illegal pair_style command"); + } +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +void PairNNP::coeff(int narg, char **arg) +{ + if (!allocated) allocate(); + + if (narg != 3) error->all(FLERR,"Incorrect args for pair coefficients"); + + int ilo,ihi,jlo,jhi; + force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); + force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); + + maxCutoffRadius = force->numeric(FLERR,arg[2]); + + // TODO: Check how this flag is set. + int count = 0; + for(int i=ilo; i<=ihi; i++) { + for(int j=MAX(jlo,i); j<=jhi; j++) { + setflag[i][j] = 1; + count++; + } + } + + if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +void PairNNP::init_style() +{ + int irequest = neighbor->request((void *) this); + neighbor->requests[irequest]->pair = 1; + neighbor->requests[irequest]->half = 0; + neighbor->requests[irequest]->full = 1; + + // Return immediately if NNP setup is already completed. + if (interface.isInitialized()) return; + + // Activate screen and logfile output only for rank 0. + if (comm->me == 0) { + if (lmp->screen != NULL) + interface.log.registerCFilePointer(&(lmp->screen)); + if (lmp->logfile != NULL) + interface.log.registerCFilePointer(&(lmp->logfile)); + } + + // Initialize interface on all processors. + interface.initialize(directory, + emap, + showew, + resetew, + showewsum, + maxew, + cflength, + cfenergy, + maxCutoffRadius, + atom->ntypes, + comm->me); + + // LAMMPS cutoff radius (given via pair_coeff) should not be smaller than + // maximum symmetry function cutoff radius. + if (maxCutoffRadius < interface.getMaxCutoffRadius()) + error->all(FLERR,"Inconsistent cutoff radius"); + +} + +/* ---------------------------------------------------------------------- + init neighbor list(TODO: check this) +------------------------------------------------------------------------- */ + +void PairNNP::init_list(int /*id*/, NeighList *ptr) +{ + list = ptr; +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairNNP::init_one(int i, int j) +{ + // TODO: Check how this actually works for different cutoffs. + return maxCutoffRadius; +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairNNP::write_restart(FILE *fp) +{ + return; +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairNNP::read_restart(FILE *fp) +{ + return; +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairNNP::write_restart_settings(FILE *fp) +{ + return; +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairNNP::read_restart_settings(FILE *fp) +{ + return; +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +void PairNNP::allocate() +{ + allocated = 1; + int n = atom->ntypes; + + memory->create(setflag,n+1,n+1,"pair:setflag"); + for (int i = 1; i <= n; i++) + for (int j = i; j <= n; j++) + setflag[i][j] = 0; + + memory->create(cutsq,n+1,n+1,"pair:cutsq"); + +} + +void PairNNP::transferNeighborList() +{ + // Transfer neighbor list to NNP. + double rc2 = maxCutoffRadius * maxCutoffRadius; + for (int ii = 0; ii < list->inum; ++ii) { + int i = list->ilist[ii]; + for (int jj = 0; jj < list->numneigh[i]; ++jj) { + int j = list->firstneigh[i][jj]; + j &= NEIGHMASK; + double dx = atom->x[i][0] - atom->x[j][0]; + double dy = atom->x[i][1] - atom->x[j][1]; + double dz = atom->x[i][2] - atom->x[j][2]; + double d2 = dx * dx + dy * dy + dz * dz; + if (d2 <= rc2) { + interface.addNeighbor(i,j,atom->tag[j],atom->type[j],dx,dy,dz,d2); + } + } + } +} + +// TODO +void PairNNP::transferCharges() +{ + // Transfer charges and charge derivative arrays to n2p2 for the calculation of short range energy & forces + for (int i = 0; i < atom->nlocal; ++i) { + interface.addCharge(i,atom->q[i]); + } +} + +void PairNNP::handleExtrapolationWarnings() +{ + // Get number of extrapolation warnings for local atoms. + // TODO: Is the conversion from std::size_t to long ok? + long numCurrentEW = (long)interface.getNumExtrapolationWarnings(); + + // Update (or set, resetew == true) total warnings counter. + if (resetew) numExtrapolationWarningsTotal = numCurrentEW; + else numExtrapolationWarningsTotal += numCurrentEW; + + // Update warnings summary counter. + if(showewsum > 0) { + numExtrapolationWarningsSummary += numCurrentEW; + } + + // If requested write extrapolation warnings. + // Requires communication of all symmetry functions statistics entries to + // rank 0. + if(showew > 0) { + // First collect an overview of extrapolation warnings per process. + long* numEWPerProc = NULL; + if(comm->me == 0) numEWPerProc = new long[comm->nprocs]; + MPI_Gather(&numCurrentEW, 1, MPI_LONG, numEWPerProc, 1, MPI_LONG, 0, world); + + if(comm->me == 0) { + for(int i=1;inprocs;i++) { + if(numEWPerProc[i] > 0) { + long bs = 0; + MPI_Status ms; + // Get buffer size. + MPI_Recv(&bs, 1, MPI_LONG, i, 0, world, &ms); + char* buf = new char[bs]; + // Receive buffer. + MPI_Recv(buf, bs, MPI_BYTE, i, 0, world, &ms); + interface.extractEWBuffer(buf, bs); + delete[] buf; + } + } + interface.writeExtrapolationWarnings(); + } + else if(numCurrentEW > 0) { + // Get desired buffer length for all extrapolation warning entries. + long bs = interface.getEWBufferSize(); + // Allocate and fill buffer. + char* buf = new char[bs]; + interface.fillEWBuffer(buf, bs); + // Send buffer size and buffer. + MPI_Send(&bs, 1, MPI_LONG, 0, 0, world); + MPI_Send(buf, bs, MPI_BYTE, 0, 0, world); + delete[] buf; + } + + if(comm->me == 0) delete[] numEWPerProc; + } + + // If requested gather number of warnings to display summary. + if(showewsum > 0 && update->ntimestep % showewsum == 0) { + long globalEW = 0; + // Communicate the sum over all processors to proc 0. + MPI_Reduce(&numExtrapolationWarningsSummary, + &globalEW, 1, MPI_LONG, MPI_SUM, 0, world); + // Write to screen or logfile. + if(comm->me == 0) { + if(screen) { + fprintf(screen, + "### NNP EW SUMMARY ### TS: %10ld EW %10ld EWPERSTEP %10.3E\n", + update->ntimestep, + globalEW, + double(globalEW) / showewsum); + } + if(logfile) { + fprintf(logfile, + "### NNP EW SUMMARY ### TS: %10ld EW %10ld EWPERSTEP %10.3E\n", + update->ntimestep, + globalEW, + double(globalEW) / showewsum); + } + } + // Reset summary counter. + numExtrapolationWarningsSummary = 0; + } + + // Stop if maximum number of extrapolation warnings is exceeded. + if (numExtrapolationWarningsTotal > maxew) { + error->one(FLERR,"Too many extrapolation warnings"); + } + + // Reset internal extrapolation warnings counters. + interface.clearExtrapolationWarnings(); +} + + + + + diff --git a/src/interface/LAMMPS/pair_nnp.h b/src/interface/LAMMPS/pair_nnp.h new file mode 100644 index 0000000000..61507299d2 --- /dev/null +++ b/src/interface/LAMMPS/pair_nnp.h @@ -0,0 +1,78 @@ +// Copyright 2018 Andreas Singraber (University of Vienna) +// +// This Source Code Form is subject to the terms of the Mozilla Public +// License, v. 2.0. If a copy of the MPL was not distributed with this +// file, You can obtain one at http://mozilla.org/MPL/2.0/. + +#ifdef PAIR_CLASS + +PairStyle(nnp,PairNNP) + +#else + +#ifndef LMP_PAIR_NNP_H +#define LMP_PAIR_NNP_H + +#include "pair.h" +#include "InterfaceLammps.h" + +namespace LAMMPS_NS { + +class PairNNP : public Pair { + friend class FixNNP; + public: + + PairNNP(class LAMMPS *); + virtual ~PairNNP(); + virtual void compute(int, int); + virtual void settings(int, char **); + virtual void coeff(int, char **); + virtual void init_style(); + virtual double init_one(int, int); + void init_list(int,class NeighList *); + virtual void write_restart(FILE *); + virtual void read_restart(FILE *); + virtual void write_restart_settings(FILE *); + virtual void read_restart_settings(FILE *); + + //void getInterface(nnp::InterfaceLammps*&); + +protected: + + class FixNNP *fix_nnp; + + double eElec; // electrostatic contribution to total energy + + // Do we need them here ? + double *dQdxyz,*dQdchi,*dQdhardness,*dchidxyz,*b_der; + double *dAdxyzQ; + + virtual void allocate(); + void transferNeighborList(); + + void transferCharges(); + void handleExtrapolationWarnings(); + + void deallocateQEq(); + + + bool showew; + bool resetew; + int showewsum; + int maxew; + long numExtrapolationWarningsTotal; + long numExtrapolationWarningsSummary; + double cflength; + double cfenergy; + double maxCutoffRadius; + char* directory; + char* emap; + class NeighList *list; + nnp::InterfaceLammps interface; + +}; + +} + +#endif +#endif diff --git a/src/interface/LAMMPS/pair_nnp_external.cpp b/src/interface/LAMMPS/pair_nnp_external.cpp new file mode 100644 index 0000000000..e65b91d4df --- /dev/null +++ b/src/interface/LAMMPS/pair_nnp_external.cpp @@ -0,0 +1,332 @@ +// Copyright 2018 Andreas Singraber (University of Vienna) +// +// This Source Code Form is subject to the terms of the Mozilla Public +// License, v. 2.0. If a copy of the MPL was not distributed with this +// file, You can obtain one at http://mozilla.org/MPL/2.0/. + +#include +#include +#include +#include +#include +#include "pair_nnp_external.h" +#include "atom.h" +#include "comm.h" +#include "domain.h" +#include "force.h" +#include "memory.h" +#include "error.h" +#include "update.h" +#include "Atom.h" // nnp::Atom +#include "utility.h" // nnp:: + +using namespace LAMMPS_NS; +using namespace std; + +/* ---------------------------------------------------------------------- */ + +PairNNPExternal::PairNNPExternal(LAMMPS *lmp) : Pair(lmp) +{ +} + +/* ---------------------------------------------------------------------- + check if allocated, since class can be destructed when incomplete +------------------------------------------------------------------------- */ + +PairNNPExternal::~PairNNPExternal() +{ +} + +/* ---------------------------------------------------------------------- */ + +void PairNNPExternal::compute(int eflag, int vflag) +{ + if(eflag || vflag) ev_setup(eflag,vflag); + else evflag = vflag_fdotr = eflag_global = eflag_atom = 0; + + // Clear structure completely. + structure.reset(); + + // Set simulation box. + if (domain->nonperiodic < 2) structure.isPeriodic = true; + else structure.isPeriodic = false; + if (structure.isPeriodic) structure.isTriclinic = (bool)domain->triclinic; + structure.box[0][0] = domain->h[0] * cflength; + structure.box[0][1] = 0.0; + structure.box[0][2] = 0.0; + structure.box[1][0] = domain->h[5] * cflength; + structure.box[1][1] = domain->h[1] * cflength; + structure.box[1][2] = 0.0; + structure.box[2][0] = domain->h[4] * cflength; + structure.box[2][1] = domain->h[3] * cflength; + structure.box[2][2] = domain->h[2] * cflength; + + // Fill structure with atoms. + for (int i = 0; i < atom->nlocal; ++i) + { + structure.atoms.push_back(nnp::Atom()); + nnp::Atom& a = structure.atoms.back(); + a.r[0] = atom->x[i][0] * cflength; + a.r[1] = atom->x[i][1] * cflength; + a.r[2] = atom->x[i][2] * cflength; + a.element = atom->type[i] - 1; + structure.numAtoms++; + } + + // Write "input.data" file to disk. + structure.writeToFile(string(directory) + "input.data"); + + // Run external command and throw away stdout output. + string com = "cd " + string(directory) + "; " + string(command) + " > external.out"; + system(com.c_str()); + + // Read back in total potential energy. + ifstream f; + f.open(string(directory) + "energy.out"); + if (!f.is_open()) error->all(FLERR,"Could not open energy output file"); + string line; + double energy = 0.0; + getline(f, line); // Ignore first line, RuNNer and n2p2 have header here. + while (getline(f, line)) + { + if ((line.size() > 0) && (line.at(0) != '#')) // Ignore n2p2 header. + { + // 4th columns contains NNP energy. + sscanf(line.c_str(), "%*s %*s %*s %lf", &energy); + } + } + f.close(); + energy /= cfenergy; + + // Add energy contribution to total energy. + if (eflag_global) + ev_tally(0,0,atom->nlocal,1,energy,0.0,0.0,0.0,0.0,0.0); + + // Read back in forces. + f.open(string(directory) + "nnforces.out"); + if (!f.is_open()) error->all(FLERR,"Could not open force output file"); + int c = 0; + double const cfforce = cfenergy / cflength; + getline(f, line); // Ignore first line, RuNNer and n2p2 have header here. + while (getline(f, line)) + { + if ((line.size() > 0) && (line.at(0) != '#')) // Ignore n2p2 header. + { + if (c > atom->nlocal - 1) error->all(FLERR,"Too many atoms in force file."); + double fx; + double fy; + double fz; + sscanf(line.c_str(), "%*s %*s %*s %*s %*s %lf %lf %lf", &fx, &fy, &fz); + atom->f[c][0] = fx / cfforce; + atom->f[c][1] = fy / cfforce; + atom->f[c][2] = fz / cfforce; + c++; + } + } + + f.close(); + + // If virial needed calculate via F dot r. + // TODO: Pressure calculation is probably wrong anyway, tell user only to use + // in NVE, NVT ensemble. + if (vflag_fdotr) virial_fdotr_compute(); +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairNNPExternal::settings(int narg, char **arg) +{ + int iarg = 0; + + // elements list is mandatory + if (narg < 1) error->all(FLERR,"Illegal pair_style command"); + + // element list, mandatory + int len = strlen(arg[iarg]) + 1; + elements = new char[len]; + sprintf(elements, "%s", arg[iarg]); + iarg++; + em.registerElements(elements); + vector fp; + if (screen) fp.push_back(screen); + if (logfile) fp.push_back(logfile); + structure.setElementMap(em); + + // default settings + len = strlen("nnp/") + 1; + directory = new char[len]; + strcpy(directory,"nnp/"); + len = strlen("nnp-predict 0") + 1; + command = new char[len]; + strcpy(command,"nnp-predict 0"); + cflength = 1.0; + cfenergy = 1.0; + + while(iarg < narg) { + // set NNP directory + if (strcmp(arg[iarg],"dir") == 0) { + if (iarg+2 > narg) + error->all(FLERR,"Illegal pair_style command"); + delete[] directory; + len = strlen(arg[iarg+1]) + 2; + directory = new char[len]; + sprintf(directory, "%s/", arg[iarg+1]); + iarg += 2; + // set external prediction command + } else if (strcmp(arg[iarg],"command") == 0) { + if (iarg+2 > narg) + error->all(FLERR,"Illegal pair_style command"); + delete[] command; + len = strlen(arg[iarg+1]) + 1; + command = new char[len]; + sprintf(command, "%s", arg[iarg+1]); + iarg += 2; + // length unit conversion factor + } else if (strcmp(arg[iarg],"cflength") == 0) { + if (iarg+2 > narg) + error->all(FLERR,"Illegal pair_style command"); + cflength = force->numeric(FLERR,arg[iarg+1]); + iarg += 2; + // energy unit conversion factor + } else if (strcmp(arg[iarg],"cfenergy") == 0) { + if (iarg+2 > narg) + error->all(FLERR,"Illegal pair_style command"); + cfenergy = force->numeric(FLERR,arg[iarg+1]); + iarg += 2; + } else error->all(FLERR,"Illegal pair_style command"); + } + + for (auto f : fp) + { + fprintf(f, "*****************************************" + "**************************************\n"); + fprintf(f, "pair_style nnp/external settings:\n"); + fprintf(f, "---------------------------------\n"); + fprintf(f, "elements = %s\n", elements); + fprintf(f, "dir = %s\n", directory); + fprintf(f, "command = %s\n", command); + fprintf(f, "cflength = %16.8E\n", cflength); + fprintf(f, "cfenergy = %16.8E\n", cfenergy); + fprintf(f, "*****************************************" + "**************************************\n"); + fprintf(f, "CAUTION: Explicit element mapping is not available for nnp/external,\n"); + fprintf(f, " please carefully check whether this map between LAMMPS\n"); + fprintf(f, " atom types and element strings is correct:\n"); + fprintf(f, "---------------------------\n"); + fprintf(f, "LAMMPS type | NNP element\n"); + fprintf(f, "---------------------------\n"); + int lammpsNtypes = em.size(); + for (int i = 0; i < lammpsNtypes; ++i) + { + fprintf(f, "%11d <-> %2s (%3zu)\n", + i, em[i].c_str(), em.atomicNumber(i)); + } + fprintf(f, "*****************************************" + "**************************************\n"); + } +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +void PairNNPExternal::coeff(int narg, char **arg) +{ + if (!allocated) allocate(); + + if (narg != 3) error->all(FLERR,"Incorrect args for pair coefficients"); + + int ilo,ihi,jlo,jhi; + force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); + force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); + + maxCutoffRadius = force->numeric(FLERR,arg[2]); + + // TODO: Check how this flag is set. + int count = 0; + for(int i=ilo; i<=ihi; i++) { + for(int j=MAX(jlo,i); j<=jhi; j++) { + setflag[i][j] = 1; + count++; + } + } + + if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +void PairNNPExternal::init_style() +{ + if (comm->nprocs > 1) + { + error->all(FLERR,"MPI is not supported for this pair_style"); + } +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairNNPExternal::init_one(int i, int j) +{ + // TODO: Check how this actually works for different cutoffs. + return maxCutoffRadius; +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairNNPExternal::write_restart(FILE *fp) +{ + return; +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairNNPExternal::read_restart(FILE *fp) +{ + return; +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairNNPExternal::write_restart_settings(FILE *fp) +{ + return; +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairNNPExternal::read_restart_settings(FILE *fp) +{ + return; +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +void PairNNPExternal::allocate() +{ + allocated = 1; + int n = atom->ntypes; + + memory->create(setflag,n+1,n+1,"pair:setflag"); + for (int i = 1; i <= n; i++) + for (int j = i; j <= n; j++) + setflag[i][j] = 0; + + memory->create(cutsq,n+1,n+1,"pair:cutsq"); +} diff --git a/src/interface/LAMMPS/pair_nnp_external.h b/src/interface/LAMMPS/pair_nnp_external.h new file mode 100644 index 0000000000..2618b44261 --- /dev/null +++ b/src/interface/LAMMPS/pair_nnp_external.h @@ -0,0 +1,55 @@ +// Copyright 2018 Andreas Singraber (University of Vienna) +// +// This Source Code Form is subject to the terms of the Mozilla Public +// License, v. 2.0. If a copy of the MPL was not distributed with this +// file, You can obtain one at http://mozilla.org/MPL/2.0/. + +#ifdef PAIR_CLASS + +PairStyle(nnp/external,PairNNPExternal) + +#else + +#ifndef LMP_PAIR_NNP_EXTERNAL_H +#define LMP_PAIR_NNP_EXTERNAL_H + +#include "pair.h" +#include "ElementMap.h" +#include "Structure.h" + +namespace LAMMPS_NS { + +class PairNNPExternal : public Pair { + + public: + + PairNNPExternal(class LAMMPS *); + virtual ~PairNNPExternal(); + virtual void compute(int, int); + virtual void settings(int, char **); + virtual void coeff(int, char **); + virtual void init_style(); + virtual double init_one(int, int); + virtual void write_restart(FILE *); + virtual void read_restart(FILE *); + virtual void write_restart_settings(FILE *); + virtual void read_restart_settings(FILE *); + + protected: + + virtual void allocate(); + + double cflength; + double cfenergy; + double maxCutoffRadius; + char* directory; + char* elements; + char* command; + nnp::ElementMap em; + nnp::Structure structure; +}; + +} + +#endif +#endif diff --git a/src/interface/LAMMPS/src/USER-NNP/pair_nnp.cpp b/src/interface/LAMMPS/src/USER-NNP/pair_nnp.cpp index 77250ff1c5..f9b57095ca 100644 --- a/src/interface/LAMMPS/src/USER-NNP/pair_nnp.cpp +++ b/src/interface/LAMMPS/src/USER-NNP/pair_nnp.cpp @@ -61,10 +61,12 @@ void PairNNP::compute(int eflag, int vflag) // First call for electronegativity NN interface.process(); + error->all(FLERR,"sikişşş"); + // Transfer required information to be used in Qeq interface.getQeqArrays(chi,hardness,gammaij); - error->all(FLERR,"sikişşş"); + // TODO: Charge equilibration to get Q and dQdr diff --git a/src/libnnpif/LAMMPS/InterfaceLammps.cpp b/src/libnnpif/LAMMPS/InterfaceLammps.cpp index ca173d1bde..94a383ac48 100644 --- a/src/libnnpif/LAMMPS/InterfaceLammps.cpp +++ b/src/libnnpif/LAMMPS/InterfaceLammps.cpp @@ -350,6 +350,7 @@ void InterfaceLammps::process() //TODO : add comments } else { calculateAtomicNeuralNetworks(structure, true, "short"); + isElecDone = false; calculateEnergy(structure); if (normalize) { @@ -373,6 +374,19 @@ double InterfaceLammps::getEnergy() const return structure.energy / cfenergy; } +double InterfaceLammps::getTotalCharge() const +{ + return structure.chargeRef; +} + +void InterfaceLammps::getScreeningInfo(double* const& rScreen) const +{ + // TODO: pull latest changes and read these properly !! + rScreen[0] = 4.8; + rScreen[1] = 8.0; + rScreen[2] = 1.0 / (rScreen[1] - rScreen[0]); // scale +} + double InterfaceLammps::getAtomicEnergy(int index) const { Atom const& a = structure.atoms.at(index); @@ -381,35 +395,34 @@ double InterfaceLammps::getAtomicEnergy(int index) const else return a.energy / cfenergy; } -void InterfaceLammps::getQeqArrays(double* const& atomChi, double* const& atomJ, - double* const* const& Gij) const +void InterfaceLammps::getQeqParams(double* const& atomChi, double* const& atomJ, + double* const& atomSigma) const { - // TODO: check later - // 1-loop over atoms for chi, 2-loop over elements for hardness and sigma terms Atom const* a = NULL; for (size_t i = 0; i < structure.atoms.size(); ++i) { a = &(structure.atoms.at(i)); - atomChi[i] = a->chi; - - } - - for (size_t i = 0; i < getNumElements(); i++) - { - atomJ[i] = elements.at(i).getHardness(); - double const iSigma = elements.at(i).getQsigma(); - for (size_t j = 0; j < getNumElements(); j++) - { - double const jSigma = elements.at(j).getQsigma(); - if (i == j) Gij[i][j] = sqrt(M_PI) * iSigma; - else Gij[i][j] = sqrt(2.0 * (iSigma * iSigma - + jSigma * jSigma)); - } + size_t const ia = a->index; + size_t const ea = a->element; + atomChi[ia] = a->chi; + atomJ[ia] = elements.at(ea).getHardness(); + atomSigma[ia] = elements.at(ea).getQsigma(); } return; } +void InterfaceLammps::addCharge(int index, double Q) +{ + Atom& a = structure.atoms.at(index); + a.charge = Q; +} + +void InterfaceLammps::setElecDone() +{ + if (isElecDone) isElecDone = false; +} + void InterfaceLammps::getForces(double* const* const& atomF) const { double const cfforce = cflength / cfenergy; diff --git a/src/libnnpif/LAMMPS/InterfaceLammps.h b/src/libnnpif/LAMMPS/InterfaceLammps.h index dca163d6c8..d6e1d3f6ac 100644 --- a/src/libnnpif/LAMMPS/InterfaceLammps.h +++ b/src/libnnpif/LAMMPS/InterfaceLammps.h @@ -97,6 +97,16 @@ class InterfaceLammps : public Mode * @return Sum of local energy contributions. */ double getEnergy() const; + /** Reads reference charge. + * + * @return Reference total charge of a structure. + */ + double getTotalCharge() const; + /** Read inner and outer radii for screening electrostatics. + * + * @param[in] vector containing inner radius, outer radius and scale value. + */ + void getScreeningInfo(double* const& rScreen) const; /** Return energy contribution of one atom. * * @param[in] index Atom index. @@ -144,11 +154,14 @@ class InterfaceLammps : public Mode /** Clear extrapolation warnings storage. */ void clearExtrapolationWarnings(); - /** TODO: Add comments later. + /** TODO: Add missing comments later during clean-up */ - void getQeqArrays(double* const& atomChi, double* const& atomJ, - double* const* const& Gij) const; + void addCharge(int index, double Q); + + void getQeqParams(double* const& atomChi, double* const& atomJ, + double* const& atomSigma) const; + void setElecDone(); protected: /// Process rank. int myRank; From 4879eaf6b871d899aeddd6392607574370819da2 Mon Sep 17 00:00:00 2001 From: Emir Kocer Date: Fri, 30 Apr 2021 10:50:53 +0200 Subject: [PATCH 05/33] force member calls are replaced by utils --- src/interface/LAMMPS/fix_nnp.cpp | 311 ++------------------- src/interface/LAMMPS/fix_nnp.h | 17 +- src/interface/LAMMPS/pair_nnp.cpp | 15 +- src/interface/LAMMPS/pair_nnp_external.cpp | 11 +- 4 files changed, 48 insertions(+), 306 deletions(-) diff --git a/src/interface/LAMMPS/fix_nnp.cpp b/src/interface/LAMMPS/fix_nnp.cpp index b8eecb88f0..881cffe648 100644 --- a/src/interface/LAMMPS/fix_nnp.cpp +++ b/src/interface/LAMMPS/fix_nnp.cpp @@ -32,8 +32,7 @@ #include "memory.h" #include "citeme.h" #include "error.h" -#include "cg.h" // for the CG library - +#include "utils.h" using namespace LAMMPS_NS; @@ -54,13 +53,13 @@ FixNNP::FixNNP(LAMMPS *lmp, int narg, char **arg) : //TODO: this is designed for a normal fix that is invoked in the LAMMPS script if (narg<8 || narg>9) error->all(FLERR,"Illegal fix nnp command"); - nevery = force->inumeric(FLERR,arg[3]); + nevery = utils::inumeric(FLERR,arg[3],false,lmp); if (nevery <= 0) error->all(FLERR,"Illegal fix nnp command"); - dum1 = force->numeric(FLERR,arg[4]); - dum2 = force->numeric(FLERR,arg[5]); + dum1 = utils::numeric(FLERR,arg[4],false,lmp); + dum2 = utils::numeric(FLERR,arg[5],false,lmp); - tolerance = force->numeric(FLERR,arg[6]); + tolerance = utils::numeric(FLERR,arg[6],false,lmp); int len = strlen(arg[7]) + 1; pertype_option = new char[len]; strcpy(pertype_option,arg[7]); @@ -91,20 +90,6 @@ FixNNP::FixNNP(LAMMPS *lmp, int narg, char **arg) : b_prc = NULL; b_prm = NULL; - // CG - p = NULL; - q = NULL; - r = NULL; - d = NULL; - - // H matrix - A.firstnbr = NULL; - A.numnbrs = NULL; - A.jlist = NULL; - A.val = NULL; - A.val2d = NULL; - A.dvalq = NULL; - comm_forward = comm_reverse = 1; E_elec = 0.0; @@ -461,7 +446,7 @@ void FixNNP::pre_force(int /*vflag*/) { } } -double FixNNP::QEq_energy(const gsl_vector *v) +double FixNNP::QEq_f(const gsl_vector *v) { int i,j; @@ -522,12 +507,12 @@ double FixNNP::QEq_energy(const gsl_vector *v) return E_qeq; } -double FixNNP::QEq_energy_wrap(const gsl_vector *v, void *params) +double FixNNP::QEq_f_wrap(const gsl_vector *v, void *params) { - return static_cast(params)->QEq_energy(v); + return static_cast(params)->QEq_f(v); } -void FixNNP::dEdQ(const gsl_vector *v, gsl_vector *dEdQ) +void FixNNP::QEq_df(const gsl_vector *v, gsl_vector *dEdQ) { int i,j; int nlocal = atom->nlocal; @@ -572,20 +557,20 @@ void FixNNP::dEdQ(const gsl_vector *v, gsl_vector *dEdQ) //MPI_Allreduce(dEdQ, MPI_SUM...) } -void FixNNP::dEdQ_wrap(const gsl_vector *v, void *params, gsl_vector *df) +void FixNNP::QEq_df_wrap(const gsl_vector *v, void *params, gsl_vector *df) { - static_cast(params)->dEdQ(v, df); + static_cast(params)->QEq_df(v, df); } -void FixNNP::EdEdQ(const gsl_vector *v, double *f, gsl_vector *df) +void FixNNP::QEq_fdf(const gsl_vector *v, double *f, gsl_vector *df) { - *f = QEq_energy(v); - dEdQ(v, df); + *f = QEq_f(v); + QEq_df(v, df); } -void FixNNP::EdEdQ_wrap(const gsl_vector *v, void *params, double *E, gsl_vector *df) +void FixNNP::QEq_fdf_wrap(const gsl_vector *v, void *params, double *E, gsl_vector *df) { - static_cast(params)->EdEdQ(v, E, df); + static_cast(params)->QEq_fdf(v, E, df); } @@ -614,11 +599,11 @@ void FixNNP::calculate_QEqCharges() gsl_vector *x; // charge vector in our case - QEq_fdf.n = nsize; // it should be n_all in the future - QEq_fdf.f = &QEq_energy_wrap; // function pointer f(x) - QEq_fdf.df = &dEdQ_wrap; // function pointer df(x) - QEq_fdf.fdf = &EdEdQ_wrap; - QEq_fdf.params = this; + QEq_minimizer.n = nsize; // it should be n_all in the future + QEq_minimizer.f = &QEq_f_wrap; // function pointer f(x) + QEq_minimizer.df = &QEq_df_wrap; // function pointer df(x) + QEq_minimizer.fdf = &QEq_fdf_wrap; + QEq_minimizer.params = this; // Starting point is the current charge vector ??? x = gsl_vector_alloc(nsize); // +1 for LM @@ -636,7 +621,7 @@ void FixNNP::calculate_QEqCharges() step = 1e-2; maxit = 100; - gsl_multimin_fdfminimizer_set(s, &QEq_fdf, x, step, min_tol); // tol = 0 might be expensive ??? + gsl_multimin_fdfminimizer_set(s, &QEq_minimizer, x, step, min_tol); // tol = 0 might be expensive ??? do { iter++; @@ -683,63 +668,7 @@ void FixNNP::calculate_QEqCharges() double FixNNP::fLambda_f(const gsl_vector *v) { - int i,j; - - int *type = atom->type; - int nlocal = atom->nlocal; - int nall = atom->natoms; - - double dx, dy, dz, rij; - double qi,qj; - double **x = atom->x; - - double E_qeq; - double E_scr; - double iiterm,ijterm; - - xall = new double[nall]; - yall = new double[nall]; - zall = new double[nall]; - - xall = yall = zall = NULL; - - //MPI_Allgather(&x[0],nlocal,MPI_DOUBLE,&xall,nall,MPI_DOUBLE,world); - //MPI_Allgather(&x[1],nlocal,MPI_DOUBLE,&yall,nall,MPI_DOUBLE,world); - //MPI_Allgather(&x[2],nlocal,MPI_DOUBLE,&zall,nall,MPI_DOUBLE,world); - - // TODO: indices - E_qeq = 0.0; - E_scr = 0.0; - E_elec = 0.0; - // first loop over local atoms - for (i = 0; i < nlocal; i++) { - qi = gsl_vector_get(v,i); - // add i terms here - iiterm = qi * qi / (2.0 * sigma[i] * sqrt(M_PI)); - E_qeq += iiterm + chi[i]*qi + 0.5*hardness[i]*qi*qi; - E_elec += iiterm; - E_scr -= iiterm; - // second loop over 'all' atoms - for (j = i + 1; j < nall; j++) { - qj = gsl_vector_get(v, j); - dx = x[j][0] - x[i][0]; - dy = x[j][1] - x[i][1]; - dz = x[j][2] - x[i][2]; - rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); - ijterm = qi * qj * (erf(rij / sqrt(2.0 * (pow(sigma[i], 2) + pow(sigma[j], 2)))) / rij); - E_qeq += ijterm; - E_elec += ijterm; - if(rij <= rscr[1]) { - E_scr += ijterm * (screen_f(rij) - 1); - } - } - } - E_elec = E_elec + E_scr; // electrostatic energy - - //MPI_Allreduce(E_elec, MPI_SUM...) - - return E_qeq; } double FixNNP::fLambda_f_wrap(const gsl_vector *v, void *params) @@ -749,47 +678,7 @@ double FixNNP::fLambda_f_wrap(const gsl_vector *v, void *params) void FixNNP::fLambda_df(const gsl_vector *v, gsl_vector *dEdQ) { - int i,j; - int nlocal = atom->nlocal; - int nall = atom->natoms; - - double dx, dy, dz, rij; - double qi,qj; - double **x = atom->x; - - double val; - double grad_sum; - double grad_i; - double local_sum; - - grad_sum = 0.0; - // first loop over local atoms - for (i = 0; i < nlocal; i++) { // TODO: indices - qi = gsl_vector_get(v,i); - local_sum = 0.0; - // second loop over 'all' atoms - for (j = 0; j < nall; j++) { - if (j != i) { - qj = gsl_vector_get(v, j); - dx = x[j][0] - x[i][0]; - dy = x[j][1] - x[i][1]; - dz = x[j][2] - x[i][2]; - rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); - local_sum += qj * erf(rij / sqrt(2.0 * (pow(sigma[i], 2) + pow(sigma[j], 2)))) / rij; - } - } - val = chi[i] + hardness[i]*qi + qi/(sigma[i]*sqrt(M_PI)) + local_sum; - grad_sum = grad_sum + val; - gsl_vector_set(dEdQ,i,val); - } - // Gradient projection //TODO: communication ? - for (i = 0; i < nall; i++){ - grad_i = gsl_vector_get(dEdQ,i); - gsl_vector_set(dEdQ,i,grad_i - (grad_sum)/nall); - } - - //MPI_Allreduce(dEdQ, MPI_SUM...) } void FixNNP::fLambda_df_wrap(const gsl_vector *v, void *params, gsl_vector *df) @@ -799,8 +688,8 @@ void FixNNP::fLambda_df_wrap(const gsl_vector *v, void *params, gsl_vector *df) void FixNNP::fLambda_fdf(const gsl_vector *v, double *f, gsl_vector *df) { - *f = QEq_energy(v); - dEdQ(v, df); + *f = fLambda_f(v); + fLambda_df(v, df); } void FixNNP::fLambda_fdf_wrap(const gsl_vector *v, void *params, double *f, gsl_vector *df) @@ -810,93 +699,7 @@ void FixNNP::fLambda_fdf_wrap(const gsl_vector *v, void *params, double *f, gsl_ void FixNNP::calculate_fLambda() { - size_t iter = 0; - int status; - int i,j; - int nsize; - int maxit; - double *q = atom->q; - double qsum_it; - double gradsum; - double qi; - - double grad_tol,min_tol; - double step; - - double df,alpha; - - - // TODO: backward/forward communication ?? - - nsize = atom->natoms; - - gsl_vector *x; // charge vector in our case - - QEq_fdf.n = nsize; // it should be n_all in the future - QEq_fdf.f = &QEq_energy_wrap; // function pointer f(x) - QEq_fdf.df = &dEdQ_wrap; // function pointer df(x) - QEq_fdf.fdf = &EdEdQ_wrap; - QEq_fdf.params = this; - - // Starting point is the current charge vector ??? - x = gsl_vector_alloc(nsize); // +1 for LM - for (i = 0; i < nsize; i++) { - gsl_vector_set(x,i,q[i]); - } - - T = gsl_multimin_fdfminimizer_conjugate_fr; // minimization algorithm - //T = gsl_multimin_fdfminimizer_vector_bfgs2; - s = gsl_multimin_fdfminimizer_alloc(T, nsize); - - // Minimizer Params TODO: user-defined ? - grad_tol = 1e-5; - min_tol = 1e-7; - step = 1e-2; - maxit = 100; - - gsl_multimin_fdfminimizer_set(s, &QEq_fdf, x, step, min_tol); // tol = 0 might be expensive ??? - do - { - iter++; - qsum_it = 0.0; - gradsum = 0.0; - - std::cout << "iter : " << iter << '\n'; - std::cout << "E_qeq: " << s->f << '\n'; - std::cout << "E_elec: " << E_elec << '\n'; - std::cout << "-------------" << '\n'; - - status = gsl_multimin_fdfminimizer_iterate(s); - - // Projection - for(i = 0; i < nsize; i++) { - qsum_it = qsum_it + gsl_vector_get(s->x, i); - gradsum = gradsum + gsl_vector_get(s->gradient,i); - } - - for(i = 0; i < nsize; i++) { - qi = gsl_vector_get(s->x,i); - gsl_vector_set(s->x,i, qi - (qsum_it-qref)/nsize); // charge projection - } - - //if (status) - // break; - status = gsl_multimin_test_gradient(s->gradient, grad_tol); - - if (status == GSL_SUCCESS) - printf ("Minimum found at:\n"); - - } - while (status == GSL_CONTINUE && iter < maxit); - - // read charges before deallocating x - be careful with indices ! - for (i = 0; i < nsize; i++) { - q[i] = gsl_vector_get(s->x,i); - } - - gsl_multimin_fdfminimizer_free(s); - gsl_vector_free(x); } @@ -1189,40 +992,6 @@ void FixNNP::sparse_matvec( sparse_matrix *A, double *x, double *b) } -void FixNNP::calculate_Q() -{ - int i, k; - double u, Q_sum; - double *q = atom->q; - - int nn, ii; - int *ilist; - - nn = list->inum; - ilist = list->ilist; - - // TODO: be careful with indexing and LM here - Q_sum = parallel_vector_acc( Q, nn); - - //std::cout << Q_sum << '\n'; - - for (ii = 0; ii < nn; ++ii) { - i = ilist[ii]; - if (atom->mask[i] & groupbit) { - q[i] = Q[i]; - - /* backup */ - for (k = nprev-1; k > 0; --k) { - Q_hist[i][k] = Q_hist[i][k-1]; - } - Q_hist[i][0] = Q[i]; - } - } - - pack_flag = 4; - comm->forward_comm_fix(this); //Dist_vector( atom->q ); -} - void FixNNP::compute_dAdxyzQ() { int inum, jnum, *ilist, *jlist, *numneigh, **firstneigh; @@ -1384,7 +1153,7 @@ double FixNNP::memory_usage() { double bytes; - bytes = atom->nmax*nprev*2 * sizeof(double); // Q_hist + bytes = atom->nmax*2 * sizeof(double); // Q_hist bytes += atom->nmax*11 * sizeof(double); // storage bytes += n_cap*2 * sizeof(int); // matrix... bytes += m_cap * sizeof(int); @@ -1547,36 +1316,6 @@ void FixNNP::isPeriodic() else periodic = false; } -///////////OLD//////////// -void FixNNP::QEqSerial() -{ - double t_start, t_end; - double sum; - - n = atom->nlocal; - N = atom->nlocal + atom->nghost; - - // grow arrays if necessary - // need to be atom->nmax in length - - //if (atom->nmax > nmax) reallocate_storage(); - if (n > n_cap*DANGER_ZONE || m_fill > m_cap*DANGER_ZONE) - reallocate_matrix(); - init_matvec(); - //matvecs = CGSerial(b, Q); - - // external C library (serial) - r8ge_cg(n+1,A.val,b,Q); - r8ge_cg(n+1,A.val,b,Q); - - // TODO: be careful with indexing here - sum = 0.0; - for (int i=0; iq[i] = Q[i]; - } - -} diff --git a/src/interface/LAMMPS/fix_nnp.h b/src/interface/LAMMPS/fix_nnp.h index 869252f07f..44ba55ca2c 100644 --- a/src/interface/LAMMPS/fix_nnp.h +++ b/src/interface/LAMMPS/fix_nnp.h @@ -67,9 +67,11 @@ namespace LAMMPS_NS { double *fLambda,*dchidxyz,*dEdQ; bigint ngroup; + int nprev,dum1,dum2; // charges double *Q; + double **Q_hist; // do we need this ??? void allocate_qeq(); void deallocate_qeq(); @@ -112,13 +114,13 @@ namespace LAMMPS_NS { void calculate_fLambda(); // Minimization Setup for QEq energy - double QEq_energy(const gsl_vector*); - void dEdQ(const gsl_vector*, gsl_vector*); - void EdEdQ(const gsl_vector*, double*, gsl_vector*); + double QEq_f(const gsl_vector*); + void QEq_df(const gsl_vector*, gsl_vector*); + void QEq_fdf(const gsl_vector*, double*, gsl_vector*); - static double QEq_energy_wrap(const gsl_vector*, void*); - static void dEdQ_wrap(const gsl_vector*, void*, gsl_vector*); - static void EdEdQ_wrap(const gsl_vector*, void*, double*, gsl_vector*); + static double QEq_f_wrap(const gsl_vector*, void*); + static void QEq_df_wrap(const gsl_vector*, void*, gsl_vector*); + static void QEq_fdf_wrap(const gsl_vector*, void*, double*, gsl_vector*); void calculate_QEqCharges(); @@ -131,7 +133,7 @@ namespace LAMMPS_NS { double screen_df(double); void screen_fdf(); - /// Matrix Approach (DEPRECATED) + /// Matrix Approach (DEPRECATED and to be cleaned up) typedef struct{ int n, m; @@ -155,7 +157,6 @@ namespace LAMMPS_NS { void init_A(); virtual void compute_A(); double calculate_A(int, int, double); - virtual void calculate_Q(); void compute_dAdxyzQ(); double calculate_dAdxyzQ(double, double, int, int); diff --git a/src/interface/LAMMPS/pair_nnp.cpp b/src/interface/LAMMPS/pair_nnp.cpp index 8a70ed5555..788d893743 100644 --- a/src/interface/LAMMPS/pair_nnp.cpp +++ b/src/interface/LAMMPS/pair_nnp.cpp @@ -165,13 +165,13 @@ void PairNNP::settings(int narg, char **arg) } else if (strcmp(arg[iarg],"showewsum") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal pair_style command"); - showewsum = force->inumeric(FLERR,arg[iarg+1]); + showewsum = utils::inumeric(FLERR,arg[iarg+1],false,lmp); iarg += 2; // maximum allowed extrapolation warnings } else if (strcmp(arg[iarg],"maxew") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal pair_style command"); - maxew = force->inumeric(FLERR,arg[iarg+1]); + maxew = utils::inumeric(FLERR,arg[iarg+1],false,lmp); iarg += 2; // reset extrapolation warning counter } else if (strcmp(arg[iarg],"resetew") == 0) { @@ -188,13 +188,13 @@ void PairNNP::settings(int narg, char **arg) } else if (strcmp(arg[iarg],"cflength") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal pair_style command"); - cflength = force->numeric(FLERR,arg[iarg+1]); + cflength = utils::numeric(FLERR,arg[iarg+1],false,lmp); iarg += 2; // energy unit conversion factor } else if (strcmp(arg[iarg],"cfenergy") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal pair_style command"); - cfenergy = force->numeric(FLERR,arg[iarg+1]); + cfenergy = utils::numeric(FLERR,arg[iarg+1],false,lmp); iarg += 2; } else error->all(FLERR,"Illegal pair_style command"); } @@ -211,10 +211,11 @@ void PairNNP::coeff(int narg, char **arg) if (narg != 3) error->all(FLERR,"Incorrect args for pair coefficients"); int ilo,ihi,jlo,jhi; - force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); - force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); - maxCutoffRadius = force->numeric(FLERR,arg[2]); + utils::bounds(FLERR,arg[0],1,atom->ntypes,ilo,ihi,error); + utils::bounds(FLERR,arg[1],1,atom->ntypes,jlo,jhi,error); + + maxCutoffRadius = utils::numeric(FLERR,arg[2],false,lmp); // TODO: Check how this flag is set. int count = 0; diff --git a/src/interface/LAMMPS/pair_nnp_external.cpp b/src/interface/LAMMPS/pair_nnp_external.cpp index e65b91d4df..72d592f356 100644 --- a/src/interface/LAMMPS/pair_nnp_external.cpp +++ b/src/interface/LAMMPS/pair_nnp_external.cpp @@ -187,13 +187,13 @@ void PairNNPExternal::settings(int narg, char **arg) } else if (strcmp(arg[iarg],"cflength") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal pair_style command"); - cflength = force->numeric(FLERR,arg[iarg+1]); + cflength = utils::numeric(FLERR,arg[iarg+1],false,lmp); iarg += 2; // energy unit conversion factor } else if (strcmp(arg[iarg],"cfenergy") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal pair_style command"); - cfenergy = force->numeric(FLERR,arg[iarg+1]); + cfenergy = utils::numeric(FLERR,arg[iarg+1],false,lmp); iarg += 2; } else error->all(FLERR,"Illegal pair_style command"); } @@ -239,10 +239,11 @@ void PairNNPExternal::coeff(int narg, char **arg) if (narg != 3) error->all(FLERR,"Incorrect args for pair coefficients"); int ilo,ihi,jlo,jhi; - force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); - force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); - maxCutoffRadius = force->numeric(FLERR,arg[2]); + utils::bounds(FLERR,arg[0],1,atom->ntypes,ilo,ihi,error); + utils::bounds(FLERR,arg[1],1,atom->ntypes,jlo,jhi,error); + + maxCutoffRadius = utils::numeric(FLERR,arg[2],false,lmp); // TODO: Check how this flag is set. int count = 0; From fa3bd4e0836a4bc866388e6dd435a7d4bfa4b5ba Mon Sep 17 00:00:00 2001 From: Emir Kocer Date: Mon, 10 May 2021 10:23:16 +0200 Subject: [PATCH 06/33] non-periodic 4G-HDNNP (serial) is implemented --- .../AlAuMgO/lammps-nnp/AlAuMgO.data | 122 ++ .../4G-examples/AlAuMgO/lammps-nnp/log.lammps | 1416 ++++++++++++++ .../AlAuMgO/lammps-nnp/md-external.lmp | 53 + .../4G-examples/AlAuMgO/lammps-nnp/md.lmp | 53 + .../lammps-nnp/nnp-data/hardness.008.data | 1 + .../lammps-nnp/nnp-data/hardness.012.data | 1 + .../lammps-nnp/nnp-data/hardness.013.data | 1 + .../lammps-nnp/nnp-data/hardness.079.data | 1 + .../AlAuMgO/lammps-nnp/nnp-data/input.nn | 391 ++++ .../AlAuMgO/lammps-nnp/nnp-data/scaling.data | 152 ++ .../lammps-nnp/nnp-data/weights.008.data | 1081 +++++++++++ .../lammps-nnp/nnp-data/weights.012.data | 1051 +++++++++++ .../lammps-nnp/nnp-data/weights.013.data | 586 ++++++ .../lammps-nnp/nnp-data/weights.079.data | 691 +++++++ .../lammps-nnp/nnp-data/weightse.008.data | 1066 +++++++++++ .../lammps-nnp/nnp-data/weightse.012.data | 1036 +++++++++++ .../lammps-nnp/nnp-data/weightse.013.data | 571 ++++++ .../lammps-nnp/nnp-data/weightse.079.data | 676 +++++++ .../AlAuMgO/lammps-nnp/nnp-predict.log | 42 + .../AlAuMgO/nnp-predict/energy.out | 16 + .../AlAuMgO/nnp-predict/hardness.008.data | 1 + .../AlAuMgO/nnp-predict/hardness.012.data | 1 + .../AlAuMgO/nnp-predict/hardness.013.data | 1 + .../AlAuMgO/nnp-predict/hardness.079.data | 1 + .../AlAuMgO/nnp-predict/input.data | 117 ++ .../4G-examples/AlAuMgO/nnp-predict/input.nn | 391 ++++ .../AlAuMgO/nnp-predict/nnatoms.out | 126 ++ .../AlAuMgO/nnp-predict/nnforces.out | 127 ++ .../AlAuMgO/nnp-predict/nnp-predict.log | 1646 +++++++++++++++++ .../AlAuMgO/nnp-predict/output.data | 118 ++ .../AlAuMgO/nnp-predict/scaling.data | 152 ++ .../AlAuMgO/nnp-predict/weights.008.data | 1081 +++++++++++ .../AlAuMgO/nnp-predict/weights.012.data | 1051 +++++++++++ .../AlAuMgO/nnp-predict/weights.013.data | 586 ++++++ .../AlAuMgO/nnp-predict/weights.079.data | 691 +++++++ .../AlAuMgO/nnp-predict/weightse.008.data | 1066 +++++++++++ .../AlAuMgO/nnp-predict/weightse.012.data | 1036 +++++++++++ .../AlAuMgO/nnp-predict/weightse.013.data | 571 ++++++ .../AlAuMgO/nnp-predict/weightse.079.data | 676 +++++++ .../carbon-chain/lammps-nnp/carbon-chain.data | 24 + .../carbon-chain/lammps-nnp/log.lammps | 994 ++++++++++ .../carbon-chain/lammps-nnp/md-external.lmp | 49 + .../carbon-chain/lammps-nnp/md.lmp | 48 + .../lammps-nnp/nnp-data/hardness.001.data | 1 + .../lammps-nnp/nnp-data/hardness.006.data | 1 + .../carbon-chain/lammps-nnp/nnp-data/input.nn | 185 ++ .../lammps-nnp/nnp-data/scaling.data | 61 + .../lammps-nnp/nnp-data/weights.001.data | 381 ++++ .../lammps-nnp/nnp-data/weights.006.data | 501 +++++ .../lammps-nnp/nnp-data/weightse.001.data | 631 +++++++ .../lammps-nnp/nnp-data/weightse.006.data | 811 ++++++++ .../nnp-predict/hardness.001.data | 1 + .../nnp-predict/hardness.006.data | 1 + .../carbon-chain/nnp-predict/input.data | 16 + .../carbon-chain/nnp-predict/input.nn | 185 ++ .../carbon-chain/nnp-predict/scaling.data | 61 + .../carbon-chain/nnp-predict/weights.001.data | 381 ++++ .../carbon-chain/nnp-predict/weights.006.data | 501 +++++ .../nnp-predict/weightse.001.data | 631 +++++++ .../nnp-predict/weightse.006.data | 811 ++++++++ .../carbon-chain/lammps-nnp/carbon-chain.data | 25 +- .../lammps-nnp/carbon-chain.data-n2p2 | 25 + src/interface/LAMMPS/fix_nnp.cpp | 784 ++------ src/interface/LAMMPS/fix_nnp.h | 72 +- src/interface/LAMMPS/pair_nnp.cpp | 443 ++++- src/interface/LAMMPS/pair_nnp.h | 53 +- src/libnnp/Mode.cpp | 65 +- src/libnnpif/LAMMPS/InterfaceLammps.cpp | 75 +- src/libnnpif/LAMMPS/InterfaceLammps.h | 32 +- 69 files changed, 25494 insertions(+), 801 deletions(-) create mode 100644 examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/AlAuMgO.data create mode 100644 examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/log.lammps create mode 100644 examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/md-external.lmp create mode 100644 examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/md.lmp create mode 100644 examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/hardness.008.data create mode 100644 examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/hardness.012.data create mode 100644 examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/hardness.013.data create mode 100644 examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/hardness.079.data create mode 100644 examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/input.nn create mode 100644 examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/scaling.data create mode 100644 examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/weights.008.data create mode 100644 examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/weights.012.data create mode 100644 examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/weights.013.data create mode 100644 examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/weights.079.data create mode 100644 examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/weightse.008.data create mode 100644 examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/weightse.012.data create mode 100644 examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/weightse.013.data create mode 100644 examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/weightse.079.data create mode 100644 examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-predict.log create mode 100644 examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/energy.out create mode 100644 examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/hardness.008.data create mode 100644 examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/hardness.012.data create mode 100644 examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/hardness.013.data create mode 100644 examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/hardness.079.data create mode 100644 examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/input.data create mode 100644 examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/input.nn create mode 100644 examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/nnatoms.out create mode 100644 examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/nnforces.out create mode 100644 examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/nnp-predict.log create mode 100644 examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/output.data create mode 100644 examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/scaling.data create mode 100644 examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/weights.008.data create mode 100644 examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/weights.012.data create mode 100644 examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/weights.013.data create mode 100644 examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/weights.079.data create mode 100644 examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/weightse.008.data create mode 100644 examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/weightse.012.data create mode 100644 examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/weightse.013.data create mode 100644 examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/weightse.079.data create mode 100644 examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/carbon-chain.data create mode 100644 examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/log.lammps create mode 100644 examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/md-external.lmp create mode 100644 examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/md.lmp create mode 100644 examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/nnp-data/hardness.001.data create mode 100644 examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/nnp-data/hardness.006.data create mode 100644 examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/nnp-data/input.nn create mode 100644 examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/nnp-data/scaling.data create mode 100644 examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/nnp-data/weights.001.data create mode 100644 examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/nnp-data/weights.006.data create mode 100644 examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/nnp-data/weightse.001.data create mode 100644 examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/nnp-data/weightse.006.data create mode 100644 examples/interface-LAMMPS/4G-examples/carbon-chain/nnp-predict/hardness.001.data create mode 100644 examples/interface-LAMMPS/4G-examples/carbon-chain/nnp-predict/hardness.006.data create mode 100644 examples/interface-LAMMPS/4G-examples/carbon-chain/nnp-predict/input.data create mode 100644 examples/interface-LAMMPS/4G-examples/carbon-chain/nnp-predict/input.nn create mode 100644 examples/interface-LAMMPS/4G-examples/carbon-chain/nnp-predict/scaling.data create mode 100644 examples/interface-LAMMPS/4G-examples/carbon-chain/nnp-predict/weights.001.data create mode 100644 examples/interface-LAMMPS/4G-examples/carbon-chain/nnp-predict/weights.006.data create mode 100644 examples/interface-LAMMPS/4G-examples/carbon-chain/nnp-predict/weightse.001.data create mode 100644 examples/interface-LAMMPS/4G-examples/carbon-chain/nnp-predict/weightse.006.data create mode 100644 examples/interface-LAMMPS/carbon-chain/lammps-nnp/carbon-chain.data-n2p2 diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/AlAuMgO.data b/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/AlAuMgO.data new file mode 100644 index 0000000000..c6f5262127 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/AlAuMgO.data @@ -0,0 +1,122 @@ +MgO with Al/Au, first structure from input.data (wrapped into box) + +110 atoms + +4 atom types + +0.0 1.7097166001000002E+01 xlo xhi +0.0 1.7097166001000002E+01 ylo yhi +0.0 5.0000000000999997E+01 zlo zhi + +Atoms + + 1 2 0.0 1.7077390207502003E+01 1.7033133769712002E+01 2.0026111118999999E+01 + 2 1 0.0 2.8784590472999998E+00 2.8904829958000002E+00 2.0053576907000000E+01 + 3 1 0.0 7.2652159692999999E-02 1.7080954778737002E+01 2.4043132172000000E+01 + 4 2 0.0 2.8780260733000000E+00 2.8998185634999998E+00 2.4032640394000001E+01 + 5 2 0.0 1.7040370588769001E+01 1.7074725410399001E+01 2.8111288945999998E+01 + 6 1 0.0 2.8421666140000004E+00 2.8834652149000006E+00 2.8032859288999997E+01 + 7 1 0.0 6.5214500558000016E-02 1.7058420249857001E+01 3.2113867333000002E+01 + 8 2 0.0 2.8332198764000003E+00 2.7977822229000000E+00 3.2113907679000000E+01 + 9 3 0.0 1.9864553928000000E-02 1.0486013922000000E-02 3.6088078099000001E+01 + 10 1 0.0 2.7981764574999999E+00 2.8796998035999999E+00 3.6124511960000000E+01 + 11 1 0.0 1.7088713823570803E+01 1.7074561363286001E+01 4.0153894391000001E+01 + 12 2 0.0 2.8234702698000000E+00 2.8619477365999999E+00 4.0124676317000002E+01 + 13 2 0.0 1.7084046370454001E+01 5.6888413584000004E+00 2.0013899747000000E+01 + 14 1 0.0 2.8848335277000001E+00 8.5308909416999992E+00 1.9989943256000000E+01 + 15 1 0.0 1.8241298201000001E-02 5.6837552365000006E+00 2.4026099825999999E+01 + 16 2 0.0 2.9361062157000006E+00 8.4795591997000006E+00 2.4082757439000002E+01 + 17 2 0.0 1.6188356579000002E-02 5.6698041264999999E+00 2.8051270020000000E+01 + 18 1 0.0 2.8977599905000000E+00 8.5660735577999993E+00 2.8036115495000001E+01 + 19 1 0.0 9.8433937020000009E-04 5.6927154290000006E+00 3.2118501962000003E+01 + 20 2 0.0 2.8073628502000005E+00 8.5498039808000019E+00 3.2128399704000003E+01 + 21 2 0.0 1.7046169666499001E+01 5.7492786883000013E+00 3.6121753734000002E+01 + 22 1 0.0 2.9059518581000003E+00 8.5723518133999992E+00 3.6118083753999997E+01 + 23 1 0.0 5.2199900982999997E-04 5.6455106974000007E+00 4.0180597257999999E+01 + 24 2 0.0 2.8610732470000007E+00 8.5614353198999993E+00 4.0139419523999997E+01 + 25 2 0.0 1.7057826762513002E+01 1.1415957378000000E+01 1.9959977720000001E+01 + 26 1 0.0 2.9183726113000006E+00 1.4291678041999999E+01 1.9988445497000001E+01 + 27 1 0.0 1.7075894413793002E+01 1.1421205582000002E+01 2.4027048543999999E+01 + 28 2 0.0 2.9026486927000001E+00 1.4185336528000002E+01 2.4050086987000000E+01 + 29 2 0.0 1.7045656265742000E+01 1.1382810885000000E+01 2.8094293014999998E+01 + 30 1 0.0 2.9119668371000000E+00 1.4181088046000001E+01 2.8044752600999999E+01 + 31 1 0.0 1.0413278368000002E-02 1.1323763827000002E+01 3.2100372837999998E+01 + 32 2 0.0 2.7888050607000006E+00 1.4200832470000002E+01 3.2081624640000001E+01 + 33 2 0.0 1.7091929343518501E+01 1.1380297133999999E+01 3.6148026784000002E+01 + 34 1 0.0 2.8964801357000005E+00 1.4225437477000002E+01 3.6102833042000000E+01 + 35 1 0.0 1.7049035190295999E+01 1.1455866520000002E+01 4.0155035312999999E+01 + 36 2 0.0 2.8743271236000005E+00 1.4294384262000001E+01 4.0132651035999999E+01 + 37 2 0.0 5.7360837333000001E+00 1.7083132839117003E+01 2.0040227467000001E+01 + 38 1 0.0 8.5193853072000003E+00 2.8764031199000000E+00 1.9994398985000000E+01 + 39 1 0.0 5.6375475999000004E+00 1.7056498228451002E+01 2.4029267612000002E+01 + 40 2 0.0 8.5444746323000018E+00 2.8328648157999998E+00 2.4073209125999998E+01 + 41 2 0.0 5.6374929679000001E+00 8.9788629595000009E-03 2.8040190972000001E+01 + 42 1 0.0 8.5205746819000012E+00 2.8135749087000006E+00 2.8097702553000001E+01 + 43 1 0.0 5.7090540565000003E+00 1.6821528168000002E-02 3.2068389906000000E+01 + 44 2 0.0 8.5099907611999992E+00 2.8387661466000003E+00 3.2089405585999998E+01 + 45 2 0.0 5.7491607504999998E+00 2.6551802873000005E-02 3.6161801185000002E+01 + 46 1 0.0 8.5696933089999998E+00 2.8243981820000004E+00 3.6095548903999997E+01 + 47 1 0.0 5.6004605746999996E+00 1.7058153326061003E+01 4.0102869652999999E+01 + 48 2 0.0 8.5839177868000025E+00 2.8525893410000003E+00 4.0129186941000000E+01 + 49 2 0.0 5.6735244868000008E+00 5.6849201959000011E+00 1.9979804725000001E+01 + 50 1 0.0 8.5832999976000011E+00 8.5656793231999995E+00 1.9987182838999999E+01 + 51 1 0.0 5.7075209596000001E+00 5.6897493150000011E+00 2.4036549652000001E+01 + 52 2 0.0 8.6020291474000015E+00 8.5486919148999991E+00 2.3965788408999998E+01 + 53 2 0.0 5.7493104546000007E+00 5.6905967816000000E+00 2.8035716479000001E+01 + 54 1 0.0 8.5305642648000024E+00 8.5336383575999992E+00 2.8041326564999999E+01 + 55 1 0.0 5.6467260935000008E+00 5.6755829275000007E+00 3.2090861072000003E+01 + 56 2 0.0 8.5337005863000002E+00 8.5466174492999993E+00 3.2081751156999999E+01 + 57 3 0.0 5.6610188848999998E+00 5.6993559449999998E+00 3.6064080941000000E+01 + 58 1 0.0 8.5010303797999995E+00 8.5362875267000007E+00 3.6131963186999997E+01 + 59 1 0.0 5.6984002350000003E+00 5.7462274801000000E+00 4.0178786901000002E+01 + 60 2 0.0 8.5592887233999999E+00 8.5947597306000016E+00 4.0146193152000002E+01 + 61 2 0.0 5.6032739042000008E+00 1.1399683984000001E+01 1.9913916443000002E+01 + 62 1 0.0 8.5029228270000008E+00 1.4343324046000001E+01 2.0023014406000001E+01 + 63 1 0.0 5.6720512753000012E+00 1.1358988262000000E+01 2.4060251955999998E+01 + 64 2 0.0 8.5254411798000014E+00 1.4231011829000000E+01 2.4012346344000001E+01 + 65 2 0.0 5.7426630599999999E+00 1.1378874679999999E+01 2.8023933603000000E+01 + 66 1 0.0 8.6362523685000010E+00 1.4255022857000000E+01 2.8036097202000001E+01 + 67 1 0.0 5.7117658322000002E+00 1.1454697101000001E+01 3.2073160784000002E+01 + 68 2 0.0 8.5246584174999995E+00 1.4270581047000002E+01 3.2102696917000003E+01 + 69 2 0.0 5.7186666391000012E+00 1.1422359334999999E+01 3.6101213659999999E+01 + 70 1 0.0 8.5627598477000006E+00 1.4273198941000002E+01 3.6166519037999997E+01 + 71 1 0.0 5.7264381750000002E+00 1.1398781375000002E+01 4.0260042284000001E+01 + 72 2 0.0 8.5102664156000021E+00 1.4232221424000002E+01 4.0091178051000000E+01 + 73 2 0.0 1.1401532344000001E+01 4.5076087540000004E-02 2.0029059109999999E+01 + 74 1 0.0 1.4239757122000000E+01 2.8608573080000004E+00 1.9951038843999999E+01 + 75 1 0.0 1.1393443466000003E+01 1.7096738299317003E+01 2.4001081706000001E+01 + 76 2 0.0 1.4231685554000000E+01 2.8864018680000005E+00 2.4021645382999999E+01 + 77 2 0.0 1.1402686003000001E+01 3.9371628390000003E-02 2.8113584924999998E+01 + 78 1 0.0 1.4244927525000000E+01 2.8375641675000005E+00 2.8036863637000000E+01 + 79 1 0.0 1.1395989211000002E+01 4.7920427509000009E-03 3.2086785538000001E+01 + 80 2 0.0 1.4238799238000002E+01 2.8820363931000004E+00 3.2090336899999997E+01 + 81 2 0.0 1.1420507253000000E+01 1.8697459156999999E-02 3.6120652571999997E+01 + 82 1 0.0 1.4268517750000003E+01 2.8561106375000000E+00 3.6168027133000002E+01 + 83 1 0.0 1.1414591957000003E+01 1.7014573542456002E+01 4.0173253651000003E+01 + 84 2 0.0 1.4256298422000002E+01 2.8717039193999998E+00 4.0140854601000001E+01 + 85 2 0.0 1.1393721861000001E+01 5.7236951243999998E+00 2.0010035087999999E+01 + 86 1 0.0 1.4257639788000002E+01 8.4981605285000015E+00 1.9925047364000001E+01 + 87 1 0.0 1.1373306754000000E+01 5.7232945403000013E+00 2.3983895820000001E+01 + 88 2 0.0 1.4251016393000000E+01 8.5961130012000027E+00 2.4011062539000001E+01 + 89 2 0.0 1.1392303111000002E+01 5.6922237034000007E+00 2.8086502354999997E+01 + 90 1 0.0 1.4307995467000000E+01 8.5052796176999994E+00 2.8127594521999999E+01 + 91 1 0.0 1.1467787838000001E+01 5.7303018143000006E+00 3.2140124452000002E+01 + 92 2 0.0 1.4223684114000001E+01 8.5394621151999992E+00 3.2083417384999997E+01 + 93 2 0.0 1.1398360231000000E+01 5.6984501048000000E+00 3.6109137658999998E+01 + 94 1 0.0 1.4243599161000002E+01 8.4926708933999997E+00 3.6111924268000003E+01 + 95 1 0.0 1.1387116342000001E+01 5.7224672938000012E+00 4.0150551843000002E+01 + 96 2 0.0 1.4251826367000001E+01 8.5541300360000001E+00 4.0169736718999999E+01 + 97 2 0.0 1.1397087406000001E+01 1.1432029951000001E+01 1.9991521328999998E+01 + 98 1 0.0 1.4222100486000002E+01 1.4237423386000001E+01 1.9890837445999999E+01 + 99 1 0.0 1.1397172084999999E+01 1.1362254483999999E+01 2.4106729256000001E+01 +100 2 0.0 1.4223050564000001E+01 1.4272733426000002E+01 2.4026767277000001E+01 +101 2 0.0 1.1412415162000000E+01 1.1398466358000000E+01 2.8036581274000000E+01 +102 1 0.0 1.4265352610000001E+01 1.4216093689000001E+01 2.8052093902999996E+01 +103 1 0.0 1.1401696598999999E+01 1.1369599225000000E+01 3.2083243398000000E+01 +104 2 0.0 1.4233083328000001E+01 1.4215807831000001E+01 3.2083725031999997E+01 +105 3 0.0 1.1446195847000000E+01 1.1455486685000000E+01 3.6062830566000002E+01 +106 1 0.0 1.4275939497000001E+01 1.4231407235000002E+01 3.6076973256999999E+01 +107 1 0.0 1.1412436308000000E+01 1.1399368513000002E+01 4.0122450030000003E+01 +108 2 0.0 1.4206953179000001E+01 1.4201432515000002E+01 4.0151366428999999E+01 +109 4 0.0 2.7674441650000001E+00 3.2676547854000000E+00 1.5266538963000000E+01 +110 4 0.0 2.7884963172999999E+00 3.1844017731000003E+00 1.0716139441999999E+01 diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/log.lammps b/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/log.lammps new file mode 100644 index 0000000000..a1477998c2 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/log.lammps @@ -0,0 +1,1416 @@ +LAMMPS (29 Oct 2020) +############################################################################### +# MD simulation for MgO with Al/Au +############################################################################### + +############################################################################### +# VARIABLES +############################################################################### +clear +# Configuration files +variable cfgFile string "AlAuMgO.data" +# Timesteps +variable numSteps equal 5 +variable dt equal 0.0005 +# NN +variable nnpCutoff equal 8.01 +variable nnpDir string "nnp-data" +# Masses +variable mass_O equal 15.9994 +variable mass_Mg equal 24.305 +variable mass_Al equal 26.981539 +variable mass_Au equal 196.96657 + +############################################################################### +# GENERAL SETUP +############################################################################### +units metal +boundary p p p +atom_style charge +read_data ${cfgFile} +read_data AlAuMgO.data +Reading data file ... + orthogonal box = (0.0000000 0.0000000 0.0000000) to (17.097166 17.097166 50.000000) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 110 atoms + read_data CPU = 0.004 seconds +mass 1 ${mass_O} +mass 1 15.9994 +mass 2 ${mass_Mg} +mass 2 24.305 +mass 3 ${mass_Al} +mass 3 26.981539 +mass 4 ${mass_Au} +mass 4 196.96657 +timestep ${dt} +timestep 0.0005 +thermo 1 + +############################################################################### +# NN +############################################################################### +pair_style nnp dir ${nnpDir} showew no showewsum 10 resetew no maxew 100 cflength 1.0 cfenergy 1.0 emap "1:O,2:Mg,3:Al,4:Au" +pair_style nnp dir nnp-data showew no showewsum 10 resetew no maxew 100 cflength 1.0 cfenergy 1.0 emap "1:O,2:Mg,3:Al,4:Au" +pair_coeff * * ${nnpCutoff} +pair_coeff * * 8.01 +fix 1 all nnp 1 1.0 2.0 1.0e-6 nnp + +############################################################################### +# INTEGRATOR +############################################################################### +fix INT all nve +#dump 1 all atom 1 traj.dump + +############################################################################### +# SIMULATION +############################################################################### +run ${numSteps} +run 5 + +******************************************************************************* + +WELCOME TO n²p², A SOFTWARE PACKAGE FOR NEURAL NETWORK POTENTIALS! +------------------------------------------------------------------ + +n²p² version : v2.1.1-60-g4879eaf +------------------------------------------------------------ +Git branch : 4G-HDNNP-prediction +Git revision : 4879eaf6b871d899aeddd6392607574370819da2 +Compile date/time : May 9 2021 19:04:23 +------------------------------------------------------------ + +Please cite the following papers when publishing results obtained with n²p²: +------------------------------------------------------------------------------- + * General citation for n²p² and the LAMMPS interface: + + Singraber, A.; Behler, J.; Dellago, C. + Library-Based LAMMPS Implementation of High-Dimensional + Neural Network Potentials. + J. Chem. Theory Comput. 2019 15 (3), 1827–1840. + https://doi.org/10.1021/acs.jctc.8b00770 +------------------------------------------------------------------------------- + * Additionally, if you use the NNP training features of n²p²: + + Singraber, A.; Morawietz, T.; Behler, J.; Dellago, C. + Parallel Multistream Training of High-Dimensional Neural + Network Potentials. + J. Chem. Theory Comput. 2019, 15 (5), 3075–3092. + https://doi.org/10.1021/acs.jctc.8b01092 +------------------------------------------------------------------------------- + * Additionally, if polynomial symmetry functions are used: + + Bircher, M. P.; Singraber, A.; Dellago, C. + Improved Description of Atomic Environments Using Low-Cost + Polynomial Functions with Compact Support. + arXiv:2010.14414 [cond-mat, physics:physics] 2020. + https://arxiv.org/abs/2010.14414 +******************************************************************************* + +*** SETUP: SETTINGS FILE ****************************************************** + +Settings file name: nnp-data/input.nn +Read 391 lines. +WARNING: Unknown keyword "bond_threshold" at line 54. +WARNING: Unknown keyword "calculate_forces" at line 389. +WARNING: Unknown keyword "energy_threshold" at line 53. +WARNING: Unknown keyword "fitting_unit" at line 357. +WARNING: Unknown keyword "kalman_lambda_charge" at line 366. +WARNING: Unknown keyword "kalman_nue_charge" at line 368. +WARNING: Unknown keyword "mix_all_points" at line 354. +WARNING: Unknown keyword "optmode_short_energy" at line 361. +WARNING: Unknown keyword "optmode_short_force" at line 362. +WARNING: Unknown keyword "points_in_memory" at line 353. +WARNING: Unknown keyword "random_number_type" at line 45. +WARNING: Unknown keyword "remove_atom_energies" at line 47. +WARNING: Unknown keyword "runner_mode" at line 24. +WARNING: Unknown keyword "use_electrostatics" at line 19. +WARNING: Unknown keyword "use_short_nn" at line 20. +WARNING: 15 problems detected (0 critical). +Found 207 lines with keywords. +This settings file defines a NNP with electrostatics and +non-local charge transfer (4G-HDNNP). +******************************************************************************* + +*** SETUP: NORMALIZATION ****************************************************** + +Data set normalization is not used. +******************************************************************************* + +*** SETUP: ELEMENT MAP ******************************************************** + +Number of element strings found: 4 +Element 0: O ( 8) +Element 1: Mg ( 12) +Element 2: Al ( 13) +Element 3: Au ( 79) +******************************************************************************* + +*** SETUP: ELEMENTS *********************************************************** + +Number of elements is consistent: 4 +Atomic energy offsets per element: +Element 0: -7.52900026E+01 +Element 1: -2.00616894E+02 +Element 2: -2.43096814E+02 +Element 3: -1.96847650E+04 +Energy offsets are automatically subtracted from reference energies. +******************************************************************************* + +*** SETUP: ELECTROSTATICS ***************************************************** + +Atomic hardness file name format: nnp-data/hardness.%03zu.data +Atomic hardness for element O from file nnp-data/hardness.008.data: 1.29752106E+01 +Atomic hardness for element Mg from file nnp-data/hardness.012.data: 1.45786311E+01 +Atomic hardness for element Al from file nnp-data/hardness.013.data: 1.43922449E+00 +Atomic hardness for element Au from file nnp-data/hardness.079.data: 1.75182304E-02 + +Gaussian width of charge distribution per element: +Element 0: 2.87200000E+00 +Element 1: 4.28900000E+00 +Element 2: 3.47700000E+00 +Element 3: 3.28800000E+00 + +Ewald precision: 1.00000000E-06 + +Screening function information: +Inner radius : 3.20000000E+00 +Outer radius : 8.00000000E+00 +Transition region functional form: +x := (r - inner) / (outer - inner) +fs(x) := 1 - f(x) +CoreFunction::Type::COS (0): +f(x) := 1/2 * (cos(pi*x) + 1) +******************************************************************************* + +*** SETUP: CUTOFF FUNCTIONS *************************************************** + +Parameter alpha for inner cutoff: 0.000000 +Inner cutoff = Symmetry function cutoff * alpha +Equal cutoff function type for all symmetry functions: +CutoffFunction::CT_TANHU (2) +f(r) = tanh^3(1 - r/rc) +******************************************************************************* + +*** SETUP: SYMMETRY FUNCTIONS ************************************************* + +Abbreviations: +-------------- +ind .... Symmetry function index. +ec ..... Central atom element. +tp ..... Symmetry function type. +sbtp ... Symmetry function subtype (e.g. cutoff type). +e1 ..... Neighbor 1 element. +e2 ..... Neighbor 2 element. +eta .... Gaussian width eta. +rs/rl... Shift distance of Gaussian or left cutoff radius for polynomial. +angl.... Left cutoff angle for polynomial. +angr.... Right cutoff angle for polynomial. +la ..... Angle prefactor lambda. +zeta ... Angle term exponent zeta. +rc ..... Cutoff radius / right cutoff radius for polynomial. +a ...... Free parameter alpha (e.g. cutoff alpha). +ln ..... Line number in settings file. + +Short range atomic symmetry functions element O : +------------------------------------------------------------------------------------------------- + ind ec tp sbtp e1 e2 eta rs/rl rc angl angr la zeta a ln +------------------------------------------------------------------------------------------------- + 1 O 2 ct2 O 0.000E+00 0.000E+00 8.000E+00 0.00 100 + 2 O 2 ct2 Mg 0.000E+00 0.000E+00 8.000E+00 0.00 86 + 3 O 2 ct2 Al 0.000E+00 0.000E+00 8.000E+00 0.00 144 + 4 O 2 ct2 Au 0.000E+00 0.000E+00 8.000E+00 0.00 129 + 5 O 2 ct2 O 1.000E-03 0.000E+00 8.000E+00 0.00 101 + 6 O 2 ct2 O 2.000E-03 0.000E+00 8.000E+00 0.00 102 + 7 O 2 ct2 O 3.000E-03 0.000E+00 8.000E+00 0.00 103 + 8 O 2 ct2 Al 3.000E-03 0.000E+00 8.000E+00 0.00 145 + 9 O 2 ct2 O 4.000E-03 0.000E+00 8.000E+00 0.00 104 + 10 O 2 ct2 Mg 4.000E-03 0.000E+00 8.000E+00 0.00 87 + 11 O 2 ct2 Au 4.000E-03 0.000E+00 8.000E+00 0.00 130 + 12 O 2 ct2 O 5.000E-03 0.000E+00 8.000E+00 0.00 105 + 13 O 2 ct2 Al 5.000E-03 0.000E+00 8.000E+00 0.00 146 + 14 O 2 ct2 Mg 7.000E-03 0.000E+00 8.000E+00 0.00 88 + 15 O 2 ct2 Al 8.000E-03 0.000E+00 8.000E+00 0.00 147 + 16 O 2 ct2 Au 8.000E-03 0.000E+00 8.000E+00 0.00 131 + 17 O 2 ct2 Mg 1.000E-02 0.000E+00 8.000E+00 0.00 89 + 18 O 2 ct2 Al 1.100E-02 0.000E+00 8.000E+00 0.00 148 + 19 O 2 ct2 Au 1.300E-02 0.000E+00 8.000E+00 0.00 132 + 20 O 2 ct2 Mg 1.400E-02 0.000E+00 8.000E+00 0.00 90 + 21 O 2 ct2 Al 1.400E-02 0.000E+00 8.000E+00 0.00 149 + 22 O 2 ct2 Mg 1.800E-02 0.000E+00 8.000E+00 0.00 91 + 23 O 2 ct2 Au 1.800E-02 0.000E+00 8.000E+00 0.00 133 + 24 O 2 ct2 Au 2.400E-02 0.000E+00 8.000E+00 0.00 134 + 25 O 3 ct2 O O 0.000E+00 0.000E+00 8.000E+00 -1 1.0 0.00 273 + 26 O 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 -1 1.0 0.00 252 + 27 O 3 ct2 O Al 0.000E+00 0.000E+00 8.000E+00 -1 1.0 0.00 277 + 28 O 3 ct2 Mg Mg 0.000E+00 0.000E+00 8.000E+00 -1 1.0 0.00 243 + 29 O 3 ct2 Mg Al 0.000E+00 0.000E+00 8.000E+00 -1 1.0 0.00 261 + 30 O 3 ct2 Mg Au 0.000E+00 0.000E+00 8.000E+00 -1 1.0 0.00 268 + 31 O 3 ct2 O O 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 271 + 32 O 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 248 + 33 O 3 ct2 O Al 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 275 + 34 O 3 ct2 Mg Mg 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 239 + 35 O 3 ct2 Mg Al 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 257 + 36 O 3 ct2 Mg Au 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 266 + 37 O 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 -1 2.0 0.00 253 + 38 O 3 ct2 O Al 0.000E+00 0.000E+00 8.000E+00 -1 2.0 0.00 278 + 39 O 3 ct2 Mg Mg 0.000E+00 0.000E+00 8.000E+00 -1 2.0 0.00 244 + 40 O 3 ct2 Mg Al 0.000E+00 0.000E+00 8.000E+00 -1 2.0 0.00 262 + 41 O 3 ct2 Mg Au 0.000E+00 0.000E+00 8.000E+00 -1 2.0 0.00 269 + 42 O 3 ct2 O O 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 272 + 43 O 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 249 + 44 O 3 ct2 O Al 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 276 + 45 O 3 ct2 Mg Mg 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 240 + 46 O 3 ct2 Mg Al 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 258 + 47 O 3 ct2 Mg Au 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 267 + 48 O 3 ct2 Mg Mg 0.000E+00 0.000E+00 8.000E+00 -1 4.0 0.00 245 + 49 O 3 ct2 Mg Al 0.000E+00 0.000E+00 8.000E+00 -1 4.0 0.00 263 + 50 O 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 1 4.0 0.00 250 + 51 O 3 ct2 Mg Mg 0.000E+00 0.000E+00 8.000E+00 1 4.0 0.00 241 + 52 O 3 ct2 Mg Al 0.000E+00 0.000E+00 8.000E+00 1 4.0 0.00 259 + 53 O 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 1 8.0 0.00 251 +------------------------------------------------------------------------------------------------- +Short range atomic symmetry functions element Mg : +------------------------------------------------------------------------------------------------- + ind ec tp sbtp e1 e2 eta rs/rl rc angl angr la zeta a ln +------------------------------------------------------------------------------------------------- + 1 Mg 2 ct2 O 0.000E+00 0.000E+00 8.000E+00 0.00 93 + 2 Mg 2 ct2 Mg 0.000E+00 0.000E+00 8.000E+00 0.00 78 + 3 Mg 2 ct2 Al 0.000E+00 0.000E+00 8.000E+00 0.00 165 + 4 Mg 2 ct2 Au 0.000E+00 0.000E+00 8.000E+00 0.00 107 + 5 Mg 2 ct2 Mg 1.000E-03 0.000E+00 8.000E+00 0.00 79 + 6 Mg 2 ct2 Al 1.000E-03 0.000E+00 8.000E+00 0.00 166 + 7 Mg 2 ct2 Au 1.000E-03 0.000E+00 8.000E+00 0.00 108 + 8 Mg 2 ct2 Mg 2.000E-03 0.000E+00 8.000E+00 0.00 80 + 9 Mg 2 ct2 Al 2.000E-03 0.000E+00 8.000E+00 0.00 167 + 10 Mg 2 ct2 Au 2.000E-03 0.000E+00 8.000E+00 0.00 109 + 11 Mg 2 ct2 Mg 3.000E-03 0.000E+00 8.000E+00 0.00 81 + 12 Mg 2 ct2 Al 3.000E-03 0.000E+00 8.000E+00 0.00 168 + 13 Mg 2 ct2 Au 3.000E-03 0.000E+00 8.000E+00 0.00 110 + 14 Mg 2 ct2 O 4.000E-03 0.000E+00 8.000E+00 0.00 94 + 15 Mg 2 ct2 Mg 4.000E-03 0.000E+00 8.000E+00 0.00 82 + 16 Mg 2 ct2 Al 4.000E-03 0.000E+00 8.000E+00 0.00 169 + 17 Mg 2 ct2 Au 4.000E-03 0.000E+00 8.000E+00 0.00 111 + 18 Mg 2 ct2 Mg 5.000E-03 0.000E+00 8.000E+00 0.00 83 + 19 Mg 2 ct2 Al 5.000E-03 0.000E+00 8.000E+00 0.00 170 + 20 Mg 2 ct2 Au 5.000E-03 0.000E+00 8.000E+00 0.00 112 + 21 Mg 2 ct2 O 7.000E-03 0.000E+00 8.000E+00 0.00 95 + 22 Mg 2 ct2 O 1.000E-02 0.000E+00 8.000E+00 0.00 96 + 23 Mg 2 ct2 O 1.400E-02 0.000E+00 8.000E+00 0.00 97 + 24 Mg 2 ct2 O 1.800E-02 0.000E+00 8.000E+00 0.00 98 + 25 Mg 3 ct2 O O 0.000E+00 0.000E+00 8.000E+00 -1 1.0 0.00 210 + 26 Mg 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 -1 1.0 0.00 191 + 27 Mg 3 ct2 O Al 0.000E+00 0.000E+00 8.000E+00 -1 1.0 0.00 219 + 28 Mg 3 ct2 O Au 0.000E+00 0.000E+00 8.000E+00 -1 1.0 0.00 226 + 29 Mg 3 ct2 Mg Mg 0.000E+00 0.000E+00 8.000E+00 -1 1.0 0.00 184 + 30 Mg 3 ct2 O O 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 206 + 31 Mg 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 187 + 32 Mg 3 ct2 O Al 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 215 + 33 Mg 3 ct2 O Au 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 222 + 34 Mg 3 ct2 Mg Mg 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 180 + 35 Mg 3 ct2 O O 0.000E+00 0.000E+00 8.000E+00 -1 2.0 0.00 211 + 36 Mg 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 -1 2.0 0.00 192 + 37 Mg 3 ct2 O Au 0.000E+00 0.000E+00 8.000E+00 -1 2.0 0.00 227 + 38 Mg 3 ct2 O O 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 207 + 39 Mg 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 188 + 40 Mg 3 ct2 O Al 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 216 + 41 Mg 3 ct2 O Au 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 223 + 42 Mg 3 ct2 Mg Mg 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 181 + 43 Mg 3 ct2 O O 0.000E+00 0.000E+00 8.000E+00 -1 4.0 0.00 212 + 44 Mg 3 ct2 O O 0.000E+00 0.000E+00 8.000E+00 1 4.0 0.00 208 + 45 Mg 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 1 4.0 0.00 189 + 46 Mg 3 ct2 O Al 0.000E+00 0.000E+00 8.000E+00 1 4.0 0.00 217 + 47 Mg 3 ct2 O Au 0.000E+00 0.000E+00 8.000E+00 1 4.0 0.00 224 + 48 Mg 3 ct2 Mg Mg 0.000E+00 0.000E+00 8.000E+00 1 4.0 0.00 182 + 49 Mg 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 1 8.0 0.00 190 + 50 Mg 3 ct2 O Al 0.000E+00 0.000E+00 8.000E+00 1 8.0 0.00 218 + 51 Mg 3 ct2 O Au 0.000E+00 0.000E+00 8.000E+00 1 8.0 0.00 225 +------------------------------------------------------------------------------------------------- +Short range atomic symmetry functions element Al : +------------------------------------------------------------------------------------------------- + ind ec tp sbtp e1 e2 eta rs/rl rc angl angr la zeta a ln +------------------------------------------------------------------------------------------------- + 1 Al 2 ct2 O 0.000E+00 0.000E+00 8.000E+00 0.00 151 + 2 Al 2 ct2 Mg 0.000E+00 0.000E+00 8.000E+00 0.00 158 + 3 Al 2 ct2 Mg 1.000E-03 0.000E+00 8.000E+00 0.00 159 + 4 Al 2 ct2 Mg 2.000E-03 0.000E+00 8.000E+00 0.00 160 + 5 Al 2 ct2 O 3.000E-03 0.000E+00 8.000E+00 0.00 152 + 6 Al 2 ct2 Mg 3.000E-03 0.000E+00 8.000E+00 0.00 161 + 7 Al 2 ct2 Mg 4.000E-03 0.000E+00 8.000E+00 0.00 162 + 8 Al 2 ct2 O 5.000E-03 0.000E+00 8.000E+00 0.00 153 + 9 Al 2 ct2 Mg 5.000E-03 0.000E+00 8.000E+00 0.00 163 + 10 Al 2 ct2 O 8.000E-03 0.000E+00 8.000E+00 0.00 154 + 11 Al 2 ct2 O 1.100E-02 0.000E+00 8.000E+00 0.00 155 + 12 Al 2 ct2 O 1.400E-02 0.000E+00 8.000E+00 0.00 156 + 13 Al 3 ct2 O O 0.000E+00 0.000E+00 8.000E+00 -1 1.0 0.00 302 + 14 Al 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 -1 1.0 0.00 292 + 15 Al 3 ct2 O O 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 300 + 16 Al 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 290 + 17 Al 3 ct2 Mg Mg 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 285 + 18 Al 3 ct2 O O 0.000E+00 0.000E+00 8.000E+00 -1 2.0 0.00 303 + 19 Al 3 ct2 O O 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 301 + 20 Al 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 291 +------------------------------------------------------------------------------------------------- +Short range atomic symmetry functions element Au : +------------------------------------------------------------------------------------------------- + ind ec tp sbtp e1 e2 eta rs/rl rc angl angr la zeta a ln +------------------------------------------------------------------------------------------------- + 1 Au 2 ct2 O 0.000E+00 0.000E+00 8.000E+00 0.00 122 + 2 Au 2 ct2 Mg 0.000E+00 0.000E+00 8.000E+00 0.00 114 + 3 Au 2 ct2 Au 0.000E+00 0.000E+00 8.000E+00 0.00 136 + 4 Au 2 ct2 Mg 1.000E-03 0.000E+00 8.000E+00 0.00 115 + 5 Au 2 ct2 Mg 2.000E-03 0.000E+00 8.000E+00 0.00 116 + 6 Au 2 ct2 Mg 3.000E-03 0.000E+00 8.000E+00 0.00 117 + 7 Au 2 ct2 O 4.000E-03 0.000E+00 8.000E+00 0.00 123 + 8 Au 2 ct2 Mg 4.000E-03 0.000E+00 8.000E+00 0.00 118 + 9 Au 2 ct2 Au 4.000E-03 0.000E+00 8.000E+00 0.00 137 + 10 Au 2 ct2 Mg 5.000E-03 0.000E+00 8.000E+00 0.00 119 + 11 Au 2 ct2 O 8.000E-03 0.000E+00 8.000E+00 0.00 124 + 12 Au 2 ct2 Au 8.000E-03 0.000E+00 8.000E+00 0.00 138 + 13 Au 2 ct2 Au 1.200E-02 0.000E+00 8.000E+00 0.00 139 + 14 Au 2 ct2 O 1.300E-02 0.000E+00 8.000E+00 0.00 125 + 15 Au 2 ct2 Au 1.700E-02 0.000E+00 8.000E+00 0.00 140 + 16 Au 2 ct2 O 1.800E-02 0.000E+00 8.000E+00 0.00 126 + 17 Au 2 ct2 Au 2.200E-02 0.000E+00 8.000E+00 0.00 141 + 18 Au 2 ct2 O 2.400E-02 0.000E+00 8.000E+00 0.00 127 + 19 Au 3 ct2 O Au 0.000E+00 0.000E+00 8.000E+00 1 -2.0 0.00 340 + 20 Au 3 ct2 O Au 0.000E+00 0.000E+00 8.000E+00 1 -1.0 0.00 339 + 21 Au 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 -1 1.0 0.00 324 + 22 Au 3 ct2 O O 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 332 + 23 Au 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 322 + 24 Au 3 ct2 Mg Mg 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 317 + 25 Au 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 -1 2.0 0.00 325 + 26 Au 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 323 + 27 Au 3 ct2 Mg Mg 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 318 +------------------------------------------------------------------------------------------------- +Minimum cutoff radius for element O: 8.000000 +Minimum cutoff radius for element Mg: 8.000000 +Minimum cutoff radius for element Al: 8.000000 +Minimum cutoff radius for element Au: 8.000000 +Maximum cutoff radius (global) : 8.000000 +******************************************************************************* + +*** SETUP: SYMMETRY FUNCTION MEMORY ******************************************* + +Symmetry function derivatives memory table for element O : +------------------------------------------------------------------------------- +Relevant symmetry functions for neighbors with element: +- O: 19 of 53 ( 35.8 ) +- Mg: 28 of 53 ( 52.8 ) +- Al: 16 of 53 ( 30.2 ) +- Au: 10 of 53 ( 18.9 ) +------------------------------------------------------------------------------- +Symmetry function derivatives memory table for element Mg : +------------------------------------------------------------------------------- +Relevant symmetry functions for neighbors with element: +- O: 29 of 51 ( 56.9 ) +- Mg: 16 of 51 ( 31.4 ) +- Al: 11 of 51 ( 21.6 ) +- Au: 12 of 51 ( 23.5 ) +------------------------------------------------------------------------------- +Symmetry function derivatives memory table for element Al : +------------------------------------------------------------------------------- +Relevant symmetry functions for neighbors with element: +- O: 13 of 20 ( 65.0 ) +- Mg: 10 of 20 ( 50.0 ) +- Al: 0 of 20 ( 0.0 ) +- Au: 0 of 20 ( 0.0 ) +------------------------------------------------------------------------------- +Symmetry function derivatives memory table for element Au : +------------------------------------------------------------------------------- +Relevant symmetry functions for neighbors with element: +- O: 13 of 27 ( 48.1 ) +- Mg: 12 of 27 ( 44.4 ) +- Al: 0 of 27 ( 0.0 ) +- Au: 8 of 27 ( 29.6 ) +------------------------------------------------------------------------------- +******************************************************************************* + +*** SETUP: SYMMETRY FUNCTION CACHE ******************************************** + +Element O: in total 8 caches, used 18.25 times on average. +Element Mg: in total 8 caches, used 17.00 times on average. +Element Al: in total 4 caches, used 11.50 times on average. +Element Au: in total 6 caches, used 11.00 times on average. +******************************************************************************* + +*** SETUP: SYMMETRY FUNCTION GROUPS ******************************************* + +Abbreviations: +-------------- +ind .... Symmetry function index. +ec ..... Central atom element. +tp ..... Symmetry function type. +sbtp ... Symmetry function subtype (e.g. cutoff type). +e1 ..... Neighbor 1 element. +e2 ..... Neighbor 2 element. +eta .... Gaussian width eta. +rs/rl... Shift distance of Gaussian or left cutoff radius for polynomial. +angl.... Left cutoff angle for polynomial. +angr.... Right cutoff angle for polynomial. +la ..... Angle prefactor lambda. +zeta ... Angle term exponent zeta. +rc ..... Cutoff radius / right cutoff radius for polynomial. +a ...... Free parameter alpha (e.g. cutoff alpha). +ln ..... Line number in settings file. +mi ..... Member index. +sfi .... Symmetry function index. +e ...... Recalculate exponential term. + +Short range atomic symmetry function groups element O : +---------------------------------------------------------------------------------------------------------- + ind ec tp sbtp e1 e2 eta rs/rl rc angl angr la zeta a ln mi sfi e +---------------------------------------------------------------------------------------------------------- + 1 O 2 ct2 O * * 8.000E+00 0.00 * * * + - - - - - 0.000E+00 0.000E+00 - - 100 1 1 + - - - - - 1.000E-03 0.000E+00 - - 101 2 5 + - - - - - 2.000E-03 0.000E+00 - - 102 3 6 + - - - - - 3.000E-03 0.000E+00 - - 103 4 7 + - - - - - 4.000E-03 0.000E+00 - - 104 5 9 + - - - - - 5.000E-03 0.000E+00 - - 105 6 12 + 2 O 2 ct2 Mg * * 8.000E+00 0.00 * * * + - - - - - 0.000E+00 0.000E+00 - - 86 1 2 + - - - - - 4.000E-03 0.000E+00 - - 87 2 10 + - - - - - 7.000E-03 0.000E+00 - - 88 3 14 + - - - - - 1.000E-02 0.000E+00 - - 89 4 17 + - - - - - 1.400E-02 0.000E+00 - - 90 5 20 + - - - - - 1.800E-02 0.000E+00 - - 91 6 22 + 3 O 2 ct2 Al * * 8.000E+00 0.00 * * * + - - - - - 0.000E+00 0.000E+00 - - 144 1 3 + - - - - - 3.000E-03 0.000E+00 - - 145 2 8 + - - - - - 5.000E-03 0.000E+00 - - 146 3 13 + - - - - - 8.000E-03 0.000E+00 - - 147 4 15 + - - - - - 1.100E-02 0.000E+00 - - 148 5 18 + - - - - - 1.400E-02 0.000E+00 - - 149 6 21 + 4 O 2 ct2 Au * * 8.000E+00 0.00 * * * + - - - - - 0.000E+00 0.000E+00 - - 129 1 4 + - - - - - 4.000E-03 0.000E+00 - - 130 2 11 + - - - - - 8.000E-03 0.000E+00 - - 131 3 16 + - - - - - 1.300E-02 0.000E+00 - - 132 4 19 + - - - - - 1.800E-02 0.000E+00 - - 133 5 23 + - - - - - 2.400E-02 0.000E+00 - - 134 6 24 + 5 O 3 ct2 O O * * 8.000E+00 * * 0.00 * * * * + - - - - - - 0.000E+00 0.000E+00 - -1 1.0 - 273 1 25 1 + - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 271 2 31 0 + - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 272 3 42 0 + 6 O 3 ct2 O Mg * * 8.000E+00 * * 0.00 * * * * + - - - - - - 0.000E+00 0.000E+00 - -1 1.0 - 252 1 26 1 + - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 248 2 32 0 + - - - - - - 0.000E+00 0.000E+00 - -1 2.0 - 253 3 37 0 + - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 249 4 43 0 + - - - - - - 0.000E+00 0.000E+00 - 1 4.0 - 250 5 50 0 + - - - - - - 0.000E+00 0.000E+00 - 1 8.0 - 251 6 53 0 + 7 O 3 ct2 O Al * * 8.000E+00 * * 0.00 * * * * + - - - - - - 0.000E+00 0.000E+00 - -1 1.0 - 277 1 27 1 + - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 275 2 33 0 + - - - - - - 0.000E+00 0.000E+00 - -1 2.0 - 278 3 38 0 + - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 276 4 44 0 + 8 O 3 ct2 Mg Mg * * 8.000E+00 * * 0.00 * * * * + - - - - - - 0.000E+00 0.000E+00 - -1 1.0 - 243 1 28 1 + - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 239 2 34 0 + - - - - - - 0.000E+00 0.000E+00 - -1 2.0 - 244 3 39 0 + - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 240 4 45 0 + - - - - - - 0.000E+00 0.000E+00 - -1 4.0 - 245 5 48 0 + - - - - - - 0.000E+00 0.000E+00 - 1 4.0 - 241 6 51 0 + 9 O 3 ct2 Mg Al * * 8.000E+00 * * 0.00 * * * * + - - - - - - 0.000E+00 0.000E+00 - -1 1.0 - 261 1 29 1 + - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 257 2 35 0 + - - - - - - 0.000E+00 0.000E+00 - -1 2.0 - 262 3 40 0 + - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 258 4 46 0 + - - - - - - 0.000E+00 0.000E+00 - -1 4.0 - 263 5 49 0 + - - - - - - 0.000E+00 0.000E+00 - 1 4.0 - 259 6 52 0 + 10 O 3 ct2 Mg Au * * 8.000E+00 * * 0.00 * * * * + - - - - - - 0.000E+00 0.000E+00 - -1 1.0 - 268 1 30 1 + - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 266 2 36 0 + - - - - - - 0.000E+00 0.000E+00 - -1 2.0 - 269 3 41 0 + - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 267 4 47 0 +---------------------------------------------------------------------------------------------------------- +Short range atomic symmetry function groups element Mg : +---------------------------------------------------------------------------------------------------------- + ind ec tp sbtp e1 e2 eta rs/rl rc angl angr la zeta a ln mi sfi e +---------------------------------------------------------------------------------------------------------- + 1 Mg 2 ct2 O * * 8.000E+00 0.00 * * * + - - - - - 0.000E+00 0.000E+00 - - 93 1 1 + - - - - - 4.000E-03 0.000E+00 - - 94 2 14 + - - - - - 7.000E-03 0.000E+00 - - 95 3 21 + - - - - - 1.000E-02 0.000E+00 - - 96 4 22 + - - - - - 1.400E-02 0.000E+00 - - 97 5 23 + - - - - - 1.800E-02 0.000E+00 - - 98 6 24 + 2 Mg 2 ct2 Mg * * 8.000E+00 0.00 * * * + - - - - - 0.000E+00 0.000E+00 - - 78 1 2 + - - - - - 1.000E-03 0.000E+00 - - 79 2 5 + - - - - - 2.000E-03 0.000E+00 - - 80 3 8 + - - - - - 3.000E-03 0.000E+00 - - 81 4 11 + - - - - - 4.000E-03 0.000E+00 - - 82 5 15 + - - - - - 5.000E-03 0.000E+00 - - 83 6 18 + 3 Mg 2 ct2 Al * * 8.000E+00 0.00 * * * + - - - - - 0.000E+00 0.000E+00 - - 165 1 3 + - - - - - 1.000E-03 0.000E+00 - - 166 2 6 + - - - - - 2.000E-03 0.000E+00 - - 167 3 9 + - - - - - 3.000E-03 0.000E+00 - - 168 4 12 + - - - - - 4.000E-03 0.000E+00 - - 169 5 16 + - - - - - 5.000E-03 0.000E+00 - - 170 6 19 + 4 Mg 2 ct2 Au * * 8.000E+00 0.00 * * * + - - - - - 0.000E+00 0.000E+00 - - 107 1 4 + - - - - - 1.000E-03 0.000E+00 - - 108 2 7 + - - - - - 2.000E-03 0.000E+00 - - 109 3 10 + - - - - - 3.000E-03 0.000E+00 - - 110 4 13 + - - - - - 4.000E-03 0.000E+00 - - 111 5 17 + - - - - - 5.000E-03 0.000E+00 - - 112 6 20 + 5 Mg 3 ct2 O O * * 8.000E+00 * * 0.00 * * * * + - - - - - - 0.000E+00 0.000E+00 - -1 1.0 - 210 1 25 1 + - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 206 2 30 0 + - - - - - - 0.000E+00 0.000E+00 - -1 2.0 - 211 3 35 0 + - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 207 4 38 0 + - - - - - - 0.000E+00 0.000E+00 - -1 4.0 - 212 5 43 0 + - - - - - - 0.000E+00 0.000E+00 - 1 4.0 - 208 6 44 0 + 6 Mg 3 ct2 O Mg * * 8.000E+00 * * 0.00 * * * * + - - - - - - 0.000E+00 0.000E+00 - -1 1.0 - 191 1 26 1 + - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 187 2 31 0 + - - - - - - 0.000E+00 0.000E+00 - -1 2.0 - 192 3 36 0 + - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 188 4 39 0 + - - - - - - 0.000E+00 0.000E+00 - 1 4.0 - 189 5 45 0 + - - - - - - 0.000E+00 0.000E+00 - 1 8.0 - 190 6 49 0 + 7 Mg 3 ct2 O Al * * 8.000E+00 * * 0.00 * * * * + - - - - - - 0.000E+00 0.000E+00 - -1 1.0 - 219 1 27 1 + - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 215 2 32 0 + - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 216 3 40 0 + - - - - - - 0.000E+00 0.000E+00 - 1 4.0 - 217 4 46 0 + - - - - - - 0.000E+00 0.000E+00 - 1 8.0 - 218 5 50 0 + 8 Mg 3 ct2 O Au * * 8.000E+00 * * 0.00 * * * * + - - - - - - 0.000E+00 0.000E+00 - -1 1.0 - 226 1 28 1 + - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 222 2 33 0 + - - - - - - 0.000E+00 0.000E+00 - -1 2.0 - 227 3 37 0 + - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 223 4 41 0 + - - - - - - 0.000E+00 0.000E+00 - 1 4.0 - 224 5 47 0 + - - - - - - 0.000E+00 0.000E+00 - 1 8.0 - 225 6 51 0 + 9 Mg 3 ct2 Mg Mg * * 8.000E+00 * * 0.00 * * * * + - - - - - - 0.000E+00 0.000E+00 - -1 1.0 - 184 1 29 1 + - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 180 2 34 0 + - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 181 3 42 0 + - - - - - - 0.000E+00 0.000E+00 - 1 4.0 - 182 4 48 0 +---------------------------------------------------------------------------------------------------------- +Short range atomic symmetry function groups element Al : +---------------------------------------------------------------------------------------------------------- + ind ec tp sbtp e1 e2 eta rs/rl rc angl angr la zeta a ln mi sfi e +---------------------------------------------------------------------------------------------------------- + 1 Al 2 ct2 O * * 8.000E+00 0.00 * * * + - - - - - 0.000E+00 0.000E+00 - - 151 1 1 + - - - - - 3.000E-03 0.000E+00 - - 152 2 5 + - - - - - 5.000E-03 0.000E+00 - - 153 3 8 + - - - - - 8.000E-03 0.000E+00 - - 154 4 10 + - - - - - 1.100E-02 0.000E+00 - - 155 5 11 + - - - - - 1.400E-02 0.000E+00 - - 156 6 12 + 2 Al 2 ct2 Mg * * 8.000E+00 0.00 * * * + - - - - - 0.000E+00 0.000E+00 - - 158 1 2 + - - - - - 1.000E-03 0.000E+00 - - 159 2 3 + - - - - - 2.000E-03 0.000E+00 - - 160 3 4 + - - - - - 3.000E-03 0.000E+00 - - 161 4 6 + - - - - - 4.000E-03 0.000E+00 - - 162 5 7 + - - - - - 5.000E-03 0.000E+00 - - 163 6 9 + 3 Al 3 ct2 O O * * 8.000E+00 * * 0.00 * * * * + - - - - - - 0.000E+00 0.000E+00 - -1 1.0 - 302 1 13 1 + - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 300 2 15 0 + - - - - - - 0.000E+00 0.000E+00 - -1 2.0 - 303 3 18 0 + - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 301 4 19 0 + 4 Al 3 ct2 O Mg * * 8.000E+00 * * 0.00 * * * * + - - - - - - 0.000E+00 0.000E+00 - -1 1.0 - 292 1 14 1 + - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 290 2 16 0 + - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 291 3 20 0 + 5 Al 3 ct2 Mg Mg * * 8.000E+00 * * 0.00 * * * * + - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 285 1 17 1 +---------------------------------------------------------------------------------------------------------- +Short range atomic symmetry function groups element Au : +---------------------------------------------------------------------------------------------------------- + ind ec tp sbtp e1 e2 eta rs/rl rc angl angr la zeta a ln mi sfi e +---------------------------------------------------------------------------------------------------------- + 1 Au 2 ct2 O * * 8.000E+00 0.00 * * * + - - - - - 0.000E+00 0.000E+00 - - 122 1 1 + - - - - - 4.000E-03 0.000E+00 - - 123 2 7 + - - - - - 8.000E-03 0.000E+00 - - 124 3 11 + - - - - - 1.300E-02 0.000E+00 - - 125 4 14 + - - - - - 1.800E-02 0.000E+00 - - 126 5 16 + - - - - - 2.400E-02 0.000E+00 - - 127 6 18 + 2 Au 2 ct2 Mg * * 8.000E+00 0.00 * * * + - - - - - 0.000E+00 0.000E+00 - - 114 1 2 + - - - - - 1.000E-03 0.000E+00 - - 115 2 4 + - - - - - 2.000E-03 0.000E+00 - - 116 3 5 + - - - - - 3.000E-03 0.000E+00 - - 117 4 6 + - - - - - 4.000E-03 0.000E+00 - - 118 5 8 + - - - - - 5.000E-03 0.000E+00 - - 119 6 10 + 3 Au 2 ct2 Au * * 8.000E+00 0.00 * * * + - - - - - 0.000E+00 0.000E+00 - - 136 1 3 + - - - - - 4.000E-03 0.000E+00 - - 137 2 9 + - - - - - 8.000E-03 0.000E+00 - - 138 3 12 + - - - - - 1.200E-02 0.000E+00 - - 139 4 13 + - - - - - 1.700E-02 0.000E+00 - - 140 5 15 + - - - - - 2.200E-02 0.000E+00 - - 141 6 17 + 4 Au 3 ct2 O O * * 8.000E+00 * * 0.00 * * * * + - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 332 1 22 1 + 5 Au 3 ct2 O Mg * * 8.000E+00 * * 0.00 * * * * + - - - - - - 0.000E+00 0.000E+00 - -1 1.0 - 324 1 21 1 + - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 322 2 23 0 + - - - - - - 0.000E+00 0.000E+00 - -1 2.0 - 325 3 25 0 + - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 323 4 26 0 + 6 Au 3 ct2 O Au * * 8.000E+00 * * 0.00 * * * * + - - - - - - 0.000E+00 0.000E+00 - 1 -2.0 - 340 1 19 1 + - - - - - - 0.000E+00 0.000E+00 - 1 -1.0 - 339 2 20 0 + 7 Au 3 ct2 Mg Mg * * 8.000E+00 * * 0.00 * * * * + - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 317 1 24 1 + - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 318 2 27 0 +---------------------------------------------------------------------------------------------------------- +******************************************************************************* + +*** SETUP: NEURAL NETWORKS **************************************************** + +Normalize neurons (all elements): 0 +------------------------------------------------------------------------------- +Atomic electronegativity NN for element O : +Number of weights : 1035 +Number of biases : 31 +Number of connections: 1066 +Architecture 53 15 15 1 +------------------------------------------------------------------------------- + 1 G t t l + 2 G t t + 3 G t t + 4 G t t + 5 G t t + 6 G t t + 7 G t t + 8 G t t + 9 G t t + 10 G t t + 11 G t t + 12 G t t + 13 G t t + 14 G t t + 15 G t t + 16 G + 17 G + 18 G + 19 G + 20 G + 21 G + 22 G + 23 G + 24 G + 25 G + 26 G + 27 G + 28 G + 29 G + 30 G + 31 G + 32 G + 33 G + 34 G + 35 G + 36 G + 37 G + 38 G + 39 G + 40 G + 41 G + 42 G + 43 G + 44 G + 45 G + 46 G + 47 G + 48 G + 49 G + 50 G + 51 G + 52 G + 53 G +------------------------------------------------------------------------------- +Atomic electronegativity NN for element Mg : +Number of weights : 1005 +Number of biases : 31 +Number of connections: 1036 +Architecture 51 15 15 1 +------------------------------------------------------------------------------- + 1 G t t l + 2 G t t + 3 G t t + 4 G t t + 5 G t t + 6 G t t + 7 G t t + 8 G t t + 9 G t t + 10 G t t + 11 G t t + 12 G t t + 13 G t t + 14 G t t + 15 G t t + 16 G + 17 G + 18 G + 19 G + 20 G + 21 G + 22 G + 23 G + 24 G + 25 G + 26 G + 27 G + 28 G + 29 G + 30 G + 31 G + 32 G + 33 G + 34 G + 35 G + 36 G + 37 G + 38 G + 39 G + 40 G + 41 G + 42 G + 43 G + 44 G + 45 G + 46 G + 47 G + 48 G + 49 G + 50 G + 51 G +------------------------------------------------------------------------------- +Atomic electronegativity NN for element Al : +Number of weights : 540 +Number of biases : 31 +Number of connections: 571 +Architecture 20 15 15 1 +------------------------------------------------------------------------------- + 1 G t t l + 2 G t t + 3 G t t + 4 G t t + 5 G t t + 6 G t t + 7 G t t + 8 G t t + 9 G t t + 10 G t t + 11 G t t + 12 G t t + 13 G t t + 14 G t t + 15 G t t + 16 G + 17 G + 18 G + 19 G + 20 G +------------------------------------------------------------------------------- +Atomic electronegativity NN for element Au : +Number of weights : 645 +Number of biases : 31 +Number of connections: 676 +Architecture 27 15 15 1 +------------------------------------------------------------------------------- + 1 G t t l + 2 G t t + 3 G t t + 4 G t t + 5 G t t + 6 G t t + 7 G t t + 8 G t t + 9 G t t + 10 G t t + 11 G t t + 12 G t t + 13 G t t + 14 G t t + 15 G t t + 16 G + 17 G + 18 G + 19 G + 20 G + 21 G + 22 G + 23 G + 24 G + 25 G + 26 G + 27 G +------------------------------------------------------------------------------- +Atomic short range NN for element O : +Number of weights : 1050 +Number of biases : 31 +Number of connections: 1081 +Architecture 54 15 15 1 +------------------------------------------------------------------------------- + 1 G t t l + 2 G t t + 3 G t t + 4 G t t + 5 G t t + 6 G t t + 7 G t t + 8 G t t + 9 G t t + 10 G t t + 11 G t t + 12 G t t + 13 G t t + 14 G t t + 15 G t t + 16 G + 17 G + 18 G + 19 G + 20 G + 21 G + 22 G + 23 G + 24 G + 25 G + 26 G + 27 G + 28 G + 29 G + 30 G + 31 G + 32 G + 33 G + 34 G + 35 G + 36 G + 37 G + 38 G + 39 G + 40 G + 41 G + 42 G + 43 G + 44 G + 45 G + 46 G + 47 G + 48 G + 49 G + 50 G + 51 G + 52 G + 53 G + 54 G +------------------------------------------------------------------------------- +Atomic short range NN for element Mg : +Number of weights : 1020 +Number of biases : 31 +Number of connections: 1051 +Architecture 52 15 15 1 +------------------------------------------------------------------------------- + 1 G t t l + 2 G t t + 3 G t t + 4 G t t + 5 G t t + 6 G t t + 7 G t t + 8 G t t + 9 G t t + 10 G t t + 11 G t t + 12 G t t + 13 G t t + 14 G t t + 15 G t t + 16 G + 17 G + 18 G + 19 G + 20 G + 21 G + 22 G + 23 G + 24 G + 25 G + 26 G + 27 G + 28 G + 29 G + 30 G + 31 G + 32 G + 33 G + 34 G + 35 G + 36 G + 37 G + 38 G + 39 G + 40 G + 41 G + 42 G + 43 G + 44 G + 45 G + 46 G + 47 G + 48 G + 49 G + 50 G + 51 G + 52 G +------------------------------------------------------------------------------- +Atomic short range NN for element Al : +Number of weights : 555 +Number of biases : 31 +Number of connections: 586 +Architecture 21 15 15 1 +------------------------------------------------------------------------------- + 1 G t t l + 2 G t t + 3 G t t + 4 G t t + 5 G t t + 6 G t t + 7 G t t + 8 G t t + 9 G t t + 10 G t t + 11 G t t + 12 G t t + 13 G t t + 14 G t t + 15 G t t + 16 G + 17 G + 18 G + 19 G + 20 G + 21 G +------------------------------------------------------------------------------- +Atomic short range NN for element Au : +Number of weights : 660 +Number of biases : 31 +Number of connections: 691 +Architecture 28 15 15 1 +------------------------------------------------------------------------------- + 1 G t t l + 2 G t t + 3 G t t + 4 G t t + 5 G t t + 6 G t t + 7 G t t + 8 G t t + 9 G t t + 10 G t t + 11 G t t + 12 G t t + 13 G t t + 14 G t t + 15 G t t + 16 G + 17 G + 18 G + 19 G + 20 G + 21 G + 22 G + 23 G + 24 G + 25 G + 26 G + 27 G + 28 G +------------------------------------------------------------------------------- +******************************************************************************* + +*** SETUP: SYMMETRY FUNCTION SCALING ****************************************** + +Equal scaling type for all symmetry functions: +Scaling type::ST_SCALECENTER (3) +Gs = Smin + (Smax - Smin) * (G - Gmean) / (Gmax - Gmin) +WARNING: Keyword "scale_min_short" not found. + Default value for Smin = 0.0. +WARNING: Keyword "scale_max_short" not found. + Default value for Smax = 1.0. +Smin = 0.000000 +Smax = 1.000000 +Symmetry function scaling statistics from file: nnp-data/scaling.data +------------------------------------------------------------------------------- + +Abbreviations: +-------------- +ind ..... Symmetry function index. +min ..... Minimum symmetry function value. +max ..... Maximum symmetry function value. +mean .... Mean symmetry function value. +sigma ... Standard deviation of symmetry function values. +sf ...... Scaling factor for derivatives. +Smin .... Desired minimum scaled symmetry function value. +Smax .... Desired maximum scaled symmetry function value. +t ....... Scaling type. + +Scaling data for symmetry functions element O : +------------------------------------------------------------------------------- + ind min max mean sigma sf Smin Smax t +------------------------------------------------------------------------------- + 1 1.57E-01 2.80E-01 2.34E-01 0.00E+00 8.12E+00 0.00 1.00 3 + 2 3.79E-01 6.22E-01 5.46E-01 0.00E+00 4.12E+00 0.00 1.00 3 + 3 0.00E+00 2.05E-01 1.66E-02 0.00E+00 4.87E+00 0.00 1.00 3 + 4 0.00E+00 1.67E-01 1.16E-03 0.00E+00 5.98E+00 0.00 1.00 3 + 5 1.52E-01 2.71E-01 2.27E-01 0.00E+00 8.37E+00 0.00 1.00 3 + 6 1.47E-01 2.63E-01 2.19E-01 0.00E+00 8.62E+00 0.00 1.00 3 + 7 1.42E-01 2.55E-01 2.12E-01 0.00E+00 8.88E+00 0.00 1.00 3 + 8 0.00E+00 1.96E-01 1.57E-02 0.00E+00 5.11E+00 0.00 1.00 3 + 9 1.37E-01 2.47E-01 2.06E-01 0.00E+00 9.15E+00 0.00 1.00 3 + 10 3.54E-01 5.82E-01 5.10E-01 0.00E+00 4.37E+00 0.00 1.00 3 + 11 0.00E+00 1.61E-01 1.05E-03 0.00E+00 6.20E+00 0.00 1.00 3 + 12 1.33E-01 2.39E-01 1.99E-01 0.00E+00 9.43E+00 0.00 1.00 3 + 13 0.00E+00 1.90E-01 1.52E-02 0.00E+00 5.27E+00 0.00 1.00 3 + 14 3.36E-01 5.54E-01 4.85E-01 0.00E+00 4.58E+00 0.00 1.00 3 + 15 0.00E+00 1.81E-01 1.45E-02 0.00E+00 5.52E+00 0.00 1.00 3 + 16 0.00E+00 1.55E-01 9.47E-04 0.00E+00 6.44E+00 0.00 1.00 3 + 17 3.19E-01 5.28E-01 4.61E-01 0.00E+00 4.79E+00 0.00 1.00 3 + 18 0.00E+00 1.73E-01 1.37E-02 0.00E+00 5.78E+00 0.00 1.00 3 + 19 0.00E+00 1.48E-01 8.40E-04 0.00E+00 6.74E+00 0.00 1.00 3 + 20 2.98E-01 4.95E-01 4.31E-01 0.00E+00 5.08E+00 0.00 1.00 3 + 21 0.00E+00 1.65E-01 1.31E-02 0.00E+00 6.05E+00 0.00 1.00 3 + 22 2.78E-01 4.64E-01 4.03E-01 0.00E+00 5.38E+00 0.00 1.00 3 + 23 0.00E+00 1.42E-01 7.47E-04 0.00E+00 7.06E+00 0.00 1.00 3 + 24 0.00E+00 1.34E-01 6.52E-04 0.00E+00 7.46E+00 0.00 1.00 3 + 25 4.58E-05 1.53E-04 1.06E-04 0.00E+00 9.33E+03 0.00 1.00 3 + 26 6.81E-04 1.73E-03 1.35E-03 0.00E+00 9.49E+02 0.00 1.00 3 + 27 0.00E+00 5.81E-04 4.36E-05 0.00E+00 1.72E+03 0.00 1.00 3 + 28 6.88E-04 3.09E-03 2.09E-03 0.00E+00 4.16E+02 0.00 1.00 3 + 29 0.00E+00 1.98E-03 1.40E-04 0.00E+00 5.06E+02 0.00 1.00 3 + 30 0.00E+00 2.86E-03 6.89E-06 0.00E+00 3.50E+02 0.00 1.00 3 + 31 1.41E-04 4.59E-04 3.18E-04 0.00E+00 3.15E+03 0.00 1.00 3 + 32 3.88E-03 9.57E-03 7.51E-03 0.00E+00 1.76E+02 0.00 1.00 3 + 33 0.00E+00 3.17E-03 2.42E-04 0.00E+00 3.15E+02 0.00 1.00 3 + 34 7.24E-04 3.19E-03 2.19E-03 0.00E+00 4.05E+02 0.00 1.00 3 + 35 0.00E+00 2.02E-03 1.46E-04 0.00E+00 4.96E+02 0.00 1.00 3 + 36 0.00E+00 2.85E-03 8.77E-06 0.00E+00 3.51E+02 0.00 1.00 3 + 37 1.08E-04 2.99E-04 2.27E-04 0.00E+00 5.26E+03 0.00 1.00 3 + 38 0.00E+00 1.00E-04 7.40E-06 0.00E+00 9.99E+03 0.00 1.00 3 + 39 3.38E-04 1.53E-03 1.04E-03 0.00E+00 8.36E+02 0.00 1.00 3 + 40 0.00E+00 9.86E-04 6.91E-05 0.00E+00 1.01E+03 0.00 1.00 3 + 41 0.00E+00 1.45E-03 3.25E-06 0.00E+00 6.89E+02 0.00 1.00 3 + 42 1.06E-04 3.44E-04 2.39E-04 0.00E+00 4.20E+03 0.00 1.00 3 + 43 3.31E-03 8.13E-03 6.39E-03 0.00E+00 2.08E+02 0.00 1.00 3 + 44 0.00E+00 2.70E-03 2.06E-04 0.00E+00 3.71E+02 0.00 1.00 3 + 45 3.76E-04 1.64E-03 1.13E-03 0.00E+00 7.92E+02 0.00 1.00 3 + 46 0.00E+00 1.03E-03 7.59E-05 0.00E+00 9.75E+02 0.00 1.00 3 + 47 0.00E+00 1.44E-03 5.14E-06 0.00E+00 6.93E+02 0.00 1.00 3 + 48 8.32E-05 3.82E-04 2.58E-04 0.00E+00 3.35E+03 0.00 1.00 3 + 49 0.00E+00 2.48E-04 1.72E-05 0.00E+00 4.04E+03 0.00 1.00 3 + 50 2.42E-03 5.91E-03 4.65E-03 0.00E+00 2.86E+02 0.00 1.00 3 + 51 1.08E-04 4.64E-04 3.22E-04 0.00E+00 2.81E+03 0.00 1.00 3 + 52 0.00E+00 2.74E-04 2.17E-05 0.00E+00 3.65E+03 0.00 1.00 3 + 53 1.29E-03 3.15E-03 2.48E-03 0.00E+00 5.37E+02 0.00 1.00 3 +------------------------------------------------------------------------------- +Scaling data for symmetry functions element Mg : +------------------------------------------------------------------------------- + ind min max mean sigma sf Smin Smax t +------------------------------------------------------------------------------- + 1 4.65E-01 6.23E-01 5.61E-01 0.00E+00 6.35E+00 0.00 1.00 3 + 2 1.20E-01 2.78E-01 2.26E-01 0.00E+00 6.31E+00 0.00 1.00 3 + 3 0.00E+00 5.23E-02 7.52E-03 0.00E+00 1.91E+01 0.00 1.00 3 + 4 0.00E+00 8.23E-02 1.28E-03 0.00E+00 1.21E+01 0.00 1.00 3 + 5 1.16E-01 2.70E-01 2.19E-01 0.00E+00 6.51E+00 0.00 1.00 3 + 6 0.00E+00 5.07E-02 7.28E-03 0.00E+00 1.97E+01 0.00 1.00 3 + 7 0.00E+00 8.08E-02 1.24E-03 0.00E+00 1.24E+01 0.00 1.00 3 + 8 1.12E-01 2.61E-01 2.12E-01 0.00E+00 6.72E+00 0.00 1.00 3 + 9 0.00E+00 4.92E-02 7.05E-03 0.00E+00 2.03E+01 0.00 1.00 3 + 10 0.00E+00 7.93E-02 1.21E-03 0.00E+00 1.26E+01 0.00 1.00 3 + 11 1.09E-01 2.53E-01 2.05E-01 0.00E+00 6.93E+00 0.00 1.00 3 + 12 0.00E+00 4.77E-02 6.82E-03 0.00E+00 2.10E+01 0.00 1.00 3 + 13 0.00E+00 7.78E-02 1.17E-03 0.00E+00 1.29E+01 0.00 1.00 3 + 14 4.34E-01 5.83E-01 5.24E-01 0.00E+00 6.71E+00 0.00 1.00 3 + 15 1.05E-01 2.45E-01 1.98E-01 0.00E+00 7.15E+00 0.00 1.00 3 + 16 0.00E+00 4.62E-02 6.60E-03 0.00E+00 2.16E+01 0.00 1.00 3 + 17 0.00E+00 7.63E-02 1.13E-03 0.00E+00 1.31E+01 0.00 1.00 3 + 18 1.02E-01 2.37E-01 1.92E-01 0.00E+00 7.37E+00 0.00 1.00 3 + 19 0.00E+00 4.48E-02 6.39E-03 0.00E+00 2.23E+01 0.00 1.00 3 + 20 0.00E+00 7.49E-02 1.10E-03 0.00E+00 1.34E+01 0.00 1.00 3 + 21 4.12E-01 5.55E-01 4.98E-01 0.00E+00 7.00E+00 0.00 1.00 3 + 22 3.91E-01 5.29E-01 4.74E-01 0.00E+00 7.29E+00 0.00 1.00 3 + 23 3.65E-01 4.95E-01 4.43E-01 0.00E+00 7.69E+00 0.00 1.00 3 + 24 3.41E-01 4.64E-01 4.15E-01 0.00E+00 8.12E+00 0.00 1.00 3 + 25 1.30E-03 3.07E-03 2.23E-03 0.00E+00 5.65E+02 0.00 1.00 3 + 26 6.58E-04 1.75E-03 1.34E-03 0.00E+00 9.18E+02 0.00 1.00 3 + 27 0.00E+00 3.44E-04 4.49E-05 0.00E+00 2.91E+03 0.00 1.00 3 + 28 0.00E+00 5.37E-04 3.40E-06 0.00E+00 1.86E+03 0.00 1.00 3 + 29 1.59E-05 1.50E-04 9.83E-05 0.00E+00 7.45E+03 0.00 1.00 3 + 30 1.38E-03 3.20E-03 2.33E-03 0.00E+00 5.50E+02 0.00 1.00 3 + 31 3.78E-03 9.62E-03 7.47E-03 0.00E+00 1.71E+02 0.00 1.00 3 + 32 0.00E+00 1.85E-03 2.49E-04 0.00E+00 5.39E+02 0.00 1.00 3 + 33 0.00E+00 1.67E-03 1.27E-05 0.00E+00 5.99E+02 0.00 1.00 3 + 34 4.86E-05 4.51E-04 2.95E-04 0.00E+00 2.49E+03 0.00 1.00 3 + 35 6.41E-04 1.52E-03 1.10E-03 0.00E+00 1.13E+03 0.00 1.00 3 + 36 1.04E-04 3.03E-04 2.26E-04 0.00E+00 5.04E+03 0.00 1.00 3 + 37 0.00E+00 2.63E-04 1.02E-06 0.00E+00 3.80E+03 0.00 1.00 3 + 38 7.10E-04 1.65E-03 1.20E-03 0.00E+00 1.07E+03 0.00 1.00 3 + 39 3.22E-03 8.17E-03 6.36E-03 0.00E+00 2.02E+02 0.00 1.00 3 + 40 0.00E+00 1.58E-03 2.12E-04 0.00E+00 6.35E+02 0.00 1.00 3 + 41 0.00E+00 1.45E-03 1.03E-05 0.00E+00 6.89E+02 0.00 1.00 3 + 42 3.66E-05 3.38E-04 2.21E-04 0.00E+00 3.31E+03 0.00 1.00 3 + 43 1.56E-04 3.80E-04 2.74E-04 0.00E+00 4.48E+03 0.00 1.00 3 + 44 1.98E-04 4.62E-04 3.42E-04 0.00E+00 3.79E+03 0.00 1.00 3 + 45 2.35E-03 5.94E-03 4.62E-03 0.00E+00 2.79E+02 0.00 1.00 3 + 46 0.00E+00 1.14E-03 1.54E-04 0.00E+00 8.73E+02 0.00 1.00 3 + 47 0.00E+00 1.12E-03 7.19E-06 0.00E+00 8.90E+02 0.00 1.00 3 + 48 2.04E-05 1.90E-04 1.24E-04 0.00E+00 5.88E+03 0.00 1.00 3 + 49 1.26E-03 3.17E-03 2.47E-03 0.00E+00 5.25E+02 0.00 1.00 3 + 50 0.00E+00 6.11E-04 8.23E-05 0.00E+00 1.64E+03 0.00 1.00 3 + 51 0.00E+00 6.98E-04 3.78E-06 0.00E+00 1.43E+03 0.00 1.00 3 +------------------------------------------------------------------------------- +Scaling data for symmetry functions element Al : +------------------------------------------------------------------------------- + ind min max mean sigma sf Smin Smax t +------------------------------------------------------------------------------- + 1 5.77E-01 6.17E-01 5.97E-01 0.00E+00 2.53E+01 0.00 1.00 3 + 2 2.51E-01 2.77E-01 2.63E-01 0.00E+00 3.81E+01 0.00 1.00 3 + 3 2.43E-01 2.68E-01 2.55E-01 0.00E+00 3.90E+01 0.00 1.00 3 + 4 2.35E-01 2.60E-01 2.47E-01 0.00E+00 3.99E+01 0.00 1.00 3 + 5 5.48E-01 5.87E-01 5.67E-01 0.00E+00 2.56E+01 0.00 1.00 3 + 6 2.27E-01 2.52E-01 2.39E-01 0.00E+00 4.09E+01 0.00 1.00 3 + 7 2.20E-01 2.44E-01 2.31E-01 0.00E+00 4.18E+01 0.00 1.00 3 + 8 5.29E-01 5.67E-01 5.48E-01 0.00E+00 2.59E+01 0.00 1.00 3 + 9 2.13E-01 2.36E-01 2.24E-01 0.00E+00 4.28E+01 0.00 1.00 3 + 10 5.02E-01 5.40E-01 5.21E-01 0.00E+00 2.63E+01 0.00 1.00 3 + 11 4.77E-01 5.14E-01 4.95E-01 0.00E+00 2.68E+01 0.00 1.00 3 + 12 4.53E-01 4.89E-01 4.71E-01 0.00E+00 2.72E+01 0.00 1.00 3 + 13 2.14E-03 2.92E-03 2.51E-03 0.00E+00 1.28E+03 0.00 1.00 3 + 14 1.45E-03 1.71E-03 1.57E-03 0.00E+00 3.86E+03 0.00 1.00 3 + 15 2.26E-03 3.05E-03 2.64E-03 0.00E+00 1.25E+03 0.00 1.00 3 + 16 8.08E-03 9.37E-03 8.74E-03 0.00E+00 7.75E+02 0.00 1.00 3 + 17 3.30E-04 4.43E-04 3.82E-04 0.00E+00 8.83E+03 0.00 1.00 3 + 18 1.06E-03 1.45E-03 1.24E-03 0.00E+00 2.58E+03 0.00 1.00 3 + 19 1.17E-03 1.58E-03 1.37E-03 0.00E+00 2.46E+03 0.00 1.00 3 + 20 6.88E-03 7.97E-03 7.43E-03 0.00E+00 9.19E+02 0.00 1.00 3 +------------------------------------------------------------------------------- +Scaling data for symmetry functions element Au : +------------------------------------------------------------------------------- + ind min max mean sigma sf Smin Smax t +------------------------------------------------------------------------------- + 1 0.00E+00 1.95E-01 3.12E-02 0.00E+00 5.12E+00 0.00 1.00 3 + 2 0.00E+00 1.75E-01 3.37E-02 0.00E+00 5.71E+00 0.00 1.00 3 + 3 1.59E-02 1.21E-01 5.33E-02 0.00E+00 9.47E+00 0.00 1.00 3 + 4 0.00E+00 1.71E-01 3.27E-02 0.00E+00 5.85E+00 0.00 1.00 3 + 5 0.00E+00 1.67E-01 3.17E-02 0.00E+00 6.00E+00 0.00 1.00 3 + 6 0.00E+00 1.62E-01 3.07E-02 0.00E+00 6.16E+00 0.00 1.00 3 + 7 0.00E+00 1.85E-01 2.82E-02 0.00E+00 5.40E+00 0.00 1.00 3 + 8 0.00E+00 1.58E-01 2.98E-02 0.00E+00 6.32E+00 0.00 1.00 3 + 9 1.38E-02 1.15E-01 4.86E-02 0.00E+00 9.87E+00 0.00 1.00 3 + 10 0.00E+00 1.54E-01 2.89E-02 0.00E+00 6.48E+00 0.00 1.00 3 + 11 0.00E+00 1.76E-01 2.56E-02 0.00E+00 5.69E+00 0.00 1.00 3 + 12 1.19E-02 1.09E-01 4.43E-02 0.00E+00 1.03E+01 0.00 1.00 3 + 13 1.04E-02 1.03E-01 4.04E-02 0.00E+00 1.07E+01 0.00 1.00 3 + 14 0.00E+00 1.65E-01 2.27E-02 0.00E+00 6.06E+00 0.00 1.00 3 + 15 8.69E-03 9.67E-02 3.61E-02 0.00E+00 1.14E+01 0.00 1.00 3 + 16 0.00E+00 1.55E-01 2.02E-02 0.00E+00 6.44E+00 0.00 1.00 3 + 17 7.28E-03 9.05E-02 3.22E-02 0.00E+00 1.20E+01 0.00 1.00 3 + 18 0.00E+00 1.45E-01 1.76E-02 0.00E+00 6.92E+00 0.00 1.00 3 + 19 0.00E+00 9.89E-01 1.25E-04 0.00E+00 1.01E+00 0.00 1.00 3 + 20 0.00E+00 5.61E-04 6.98E-06 0.00E+00 1.78E+03 0.00 1.00 3 + 21 0.00E+00 1.19E-03 6.04E-05 0.00E+00 8.39E+02 0.00 1.00 3 + 22 0.00E+00 1.58E-04 7.94E-06 0.00E+00 6.34E+03 0.00 1.00 3 + 23 0.00E+00 5.02E-03 3.62E-04 0.00E+00 1.99E+02 0.00 1.00 3 + 24 0.00E+00 2.36E-04 1.36E-05 0.00E+00 4.23E+03 0.00 1.00 3 + 25 0.00E+00 2.36E-04 8.92E-06 0.00E+00 4.24E+03 0.00 1.00 3 + 26 0.00E+00 4.07E-03 3.11E-04 0.00E+00 2.46E+02 0.00 1.00 3 + 27 0.00E+00 1.63E-04 1.01E-05 0.00E+00 6.12E+03 0.00 1.00 3 +------------------------------------------------------------------------------- +******************************************************************************* + +*** SETUP: SYMMETRY FUNCTION STATISTICS *************************************** + +Equal symmetry function statistics for all elements. +Collect min/max/mean/sigma : 0 +Collect extrapolation warnings : 1 +Write extrapolation warnings immediately to stderr: 0 +Halt on any extrapolation warning : 0 +******************************************************************************* + +*** SETUP: NEURAL NETWORK WEIGHTS ********************************************* + +Electronegativity weight file name format: nnp-data/weightse.%03zu.data +Setting weights for element O from file: nnp-data/weightse.008.data +Setting weights for element Mg from file: nnp-data/weightse.012.data +Setting weights for element Al from file: nnp-data/weightse.013.data +Setting weights for element Au from file: nnp-data/weightse.079.data +Short range weight file name format: nnp-data/weights.%03zu.data +Setting weights for element O from file: nnp-data/weights.008.data +Setting weights for element Mg from file: nnp-data/weights.012.data +Setting weights for element Al from file: nnp-data/weights.013.data +Setting weights for element Au from file: nnp-data/weights.079.data +******************************************************************************* + +*** SETUP: LAMMPS INTERFACE *************************************************** + +Individual extrapolation warnings will not be shown. +Extrapolation warning summary will be shown every 10 timesteps. +The simulation will be stopped when 100 extrapolation warnings are exceeded. +Extrapolation warnings are accumulated over all time steps. +------------------------------------------------------------------------------- +CAUTION: If the LAMMPS unit system differs from the one used + during NN training, appropriate conversion factors + must be provided (see keywords cflength and cfenergy). + +Length unit conversion factor: 1.0000000000000000E+00 +Energy unit conversion factor: 1.0000000000000000E+00 + +Checking consistency of cutoff radii (in LAMMPS units): +LAMMPS Cutoff (via pair_coeff) : 8.010E+00 +Maximum symmetry function cutoff: 8.000E+00 +Cutoff radii are consistent. +------------------------------------------------------------------------------- +Element mapping string from LAMMPS to n2p2: "1:O,2:Mg,3:Al,4:Au" + +CAUTION: Please ensure that this mapping between LAMMPS + atom types and NNP elements is consistent: + +--------------------------- +LAMMPS type | NNP element +--------------------------- + 1 <-> O ( 8) + 2 <-> Mg ( 12) + 3 <-> Al ( 13) + 4 <-> Au ( 79) +--------------------------- + +NNP setup for LAMMPS completed. +******************************************************************************* +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.01 + ghost atom cutoff = 10.01 + binsize = 5.005, bins = 4 4 10 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair nnp, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) fix nnp, perpetual + attributes: half, newton off, ghost + pair build: half/bin/newtoff/ghost + stencil: half/ghost/bin/3d/newtoff + bin: standard +WARNING: Structure 0 Atom 0 : 1 neighbors. +Atom 0 (Au) chi: 1.25471471E+00 +Atom 1 (Au) chi: 1.29070142E+00 +Atom 2 ( O) chi: 5.82485715E+00 +Atom 3 (Mg) chi: -3.96766886E+00 +Atom 4 ( O) chi: 6.56287110E+00 +Atom 5 (Mg) chi: -3.89886604E+00 +Atom 6 (Mg) chi: -4.60376968E+00 +Atom 7 ( O) chi: 6.54549954E+00 +Atom 8 ( O) chi: 6.55123306E+00 +Atom 9 ( O) chi: 6.56849355E+00 +Atom 10 (Mg) chi: -4.58090247E+00 +Atom 11 ( O) chi: 6.55375543E+00 +Atom 12 ( O) chi: 6.54013276E+00 +Atom 13 (Mg) chi: -4.81186189E+00 +Atom 14 (Mg) chi: -4.16601563E+00 +Atom 15 ( O) chi: 6.55805423E+00 +Atom 16 (Mg) chi: -4.73406116E+00 +Atom 17 (Mg) chi: -4.31669771E+00 +Atom 18 (Mg) chi: -4.79986159E+00 +Atom 19 ( O) chi: 6.51095031E+00 +Atom 20 (Mg) chi: -3.41145322E+00 +Atom 21 ( O) chi: 5.83026013E+00 +Atom 22 (Mg) chi: -3.57085493E+00 +Atom 23 ( O) chi: 5.81162891E+00 +Atom 24 (Mg) chi: -3.56406796E+00 +Atom 25 (Mg) chi: -3.49235461E+00 +Atom 26 ( O) chi: 5.83491908E+00 +Atom 27 (Mg) chi: -3.45899741E+00 +Atom 28 ( O) chi: 5.82039553E+00 +Atom 29 ( O) chi: 5.80542344E+00 +Atom 30 (Mg) chi: -3.57860584E+00 +Atom 31 ( O) chi: 5.88034992E+00 +Atom 32 (Mg) chi: -3.41756216E+00 +Atom 33 ( O) chi: 5.83606444E+00 +Atom 34 (Mg) chi: -3.53246594E+00 +Atom 35 ( O) chi: 5.82231273E+00 +Atom 36 ( O) chi: 5.86325585E+00 +Atom 37 (Mg) chi: -3.57164516E+00 +Atom 38 ( O) chi: 5.84180216E+00 +Atom 39 (Mg) chi: -3.48615935E+00 +Atom 40 (Mg) chi: -3.48678097E+00 +Atom 41 ( O) chi: 5.74058701E+00 +Atom 42 (Mg) chi: -3.52155941E+00 +Atom 43 ( O) chi: 5.27757457E+00 +Atom 44 ( O) chi: 5.80232986E+00 +Atom 45 ( O) chi: 5.75377524E+00 +Atom 46 (Mg) chi: -3.60318432E+00 +Atom 47 (Mg) chi: -3.46842566E+00 +Atom 48 ( O) chi: 5.72098287E+00 +Atom 49 (Mg) chi: -3.60250637E+00 +Atom 50 (Mg) chi: -3.47506674E+00 +Atom 51 ( O) chi: 5.80504839E+00 +Atom 52 (Mg) chi: -3.67232806E+00 +Atom 53 ( O) chi: 5.86746946E+00 +Atom 54 (Mg) chi: -3.60314482E+00 +Atom 55 ( O) chi: 5.71668529E+00 +Atom 56 ( O) chi: 5.82719702E+00 +Atom 57 (Mg) chi: -3.57490705E+00 +Atom 58 (Mg) chi: -3.42979674E+00 +Atom 59 (Mg) chi: -3.49800507E+00 +Atom 60 ( O) chi: 5.83346523E+00 +Atom 61 ( O) chi: 5.73137600E+00 +Atom 62 (Mg) chi: -3.49692417E+00 +Atom 63 ( O) chi: 5.26875358E+00 +Atom 64 ( O) chi: 5.26606196E+00 +Atom 65 ( O) chi: 5.85519667E+00 +Atom 66 (Mg) chi: -3.58089748E+00 +Atom 67 ( O) chi: 5.86824031E+00 +Atom 68 ( O) chi: 5.76670364E+00 +Atom 69 (Mg) chi: -3.62648390E+00 +Atom 70 (Mg) chi: -3.56861760E+00 +Atom 71 (Mg) chi: -3.46696650E+00 +Atom 72 ( O) chi: 5.81116471E+00 +Atom 73 (Mg) chi: -3.55793488E+00 +Atom 74 (Al) chi: 6.68403620E-01 +Atom 75 ( O) chi: 4.96924578E+00 +Atom 76 (Mg) chi: -3.51612758E+00 +Atom 77 ( O) chi: 5.30961342E+00 +Atom 78 (Mg) chi: -3.52320539E+00 +Atom 79 ( O) chi: 5.30538663E+00 +Atom 80 (Mg) chi: -3.48294431E+00 +Atom 81 ( O) chi: 5.27750183E+00 +Atom 82 (Al) chi: 6.73423066E-01 +Atom 83 ( O) chi: 5.03013091E+00 +Atom 84 (Mg) chi: -3.50049122E+00 +Atom 85 (Mg) chi: -3.54114898E+00 +Atom 86 ( O) chi: 5.31173833E+00 +Atom 87 ( O) chi: 5.32470066E+00 +Atom 88 (Mg) chi: -3.53648591E+00 +Atom 89 ( O) chi: 5.28488417E+00 +Atom 90 (Al) chi: 6.75949132E-01 +Atom 91 ( O) chi: 4.96149567E+00 +Atom 92 (Mg) chi: -4.29073673E+00 +Atom 93 ( O) chi: 6.43143413E+00 +Atom 94 (Mg) chi: -4.55424378E+00 +Atom 95 (Mg) chi: -4.45562219E+00 +Atom 96 (Mg) chi: -4.48767005E+00 +Atom 97 ( O) chi: 5.94422185E+00 +Atom 98 (Mg) chi: -4.30855886E+00 +Atom 99 ( O) chi: 6.46246223E+00 +Atom 100 (Mg) chi: -4.48470979E+00 +Atom 101 (Mg) chi: -4.42359988E+00 +Atom 102 ( O) chi: 6.41033166E+00 +Atom 103 ( O) chi: 6.47172191E+00 +Atom 104 (Mg) chi: -4.39461350E+00 +Atom 105 ( O) chi: 5.91167278E+00 +Atom 106 ( O) chi: 6.43228267E+00 +Atom 107 ( O) chi: 6.44161010E+00 +Atom 108 ( O) chi: 5.87146044E+00 +Atom 109 (Mg) chi: -4.27182459E+00 diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/md-external.lmp b/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/md-external.lmp new file mode 100644 index 0000000000..98c0e36816 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/md-external.lmp @@ -0,0 +1,53 @@ +############################################################################### +# MD simulation for MgO with Al/Au +############################################################################### + +############################################################################### +# VARIABLES +############################################################################### +clear +# Configuration files +variable cfgFile string "AlAuMgO.data" +# Timesteps +variable numSteps equal 5 +variable dt equal 0.0005 +# NN +variable nnpCutoff equal 8.01 +variable nnpDir string "nnp-data" +# Masses +variable mass_O equal 15.9994 +variable mass_Mg equal 24.305 +variable mass_Al equal 26.981539 +variable mass_Au equal 196.96657 + +############################################################################### +# GENERAL SETUP +############################################################################### +units metal +boundary p p p +atom_style atomic +read_data ${cfgFile} +mass 1 ${mass_O} +mass 2 ${mass_Mg} +mass 3 ${mass_Al} +mass 4 ${mass_Au} +timestep ${dt} +thermo 1 + +############################################################################### +# NN +############################################################################### +pair_style nnp/external "O Mg Al Au" dir ${nnpDir} command "RuNNer-gaussian.x" cflength 1.0 cfenergy 1.0 +#pair_style nnp/external "O Mg Al Au" dir ${nnpDir} command "nnp-predict 0" cflength 1.0 cfenergy 1.0 +pair_coeff * * ${nnpCutoff} + +############################################################################### +# INTEGRATOR +############################################################################### +fix INT all nve +#dump 1 all atom 1 traj.dump + +############################################################################### +# SIMULATION +############################################################################### +run ${numSteps} diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/md.lmp b/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/md.lmp new file mode 100644 index 0000000000..280cc67759 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/md.lmp @@ -0,0 +1,53 @@ +############################################################################### +# MD simulation for MgO with Al/Au +############################################################################### + +############################################################################### +# VARIABLES +############################################################################### +clear +# Configuration files +variable cfgFile string "AlAuMgO.data" +# Timesteps +variable numSteps equal 5 +variable dt equal 0.0005 +# NN +variable nnpCutoff equal 8.01 +variable nnpDir string "nnp-data" +# Masses +variable mass_O equal 15.9994 +variable mass_Mg equal 24.305 +variable mass_Al equal 26.981539 +variable mass_Au equal 196.96657 + +############################################################################### +# GENERAL SETUP +############################################################################### +units metal +boundary p p p +atom_style charge +read_data ${cfgFile} +mass 1 ${mass_O} +mass 2 ${mass_Mg} +mass 3 ${mass_Al} +mass 4 ${mass_Au} +timestep ${dt} +thermo 1 + +############################################################################### +# NN +############################################################################### +pair_style nnp dir ${nnpDir} showew no showewsum 10 resetew no maxew 100 cflength 1.0 cfenergy 1.0 emap "1:O,2:Mg,3:Al,4:Au" +pair_coeff * * ${nnpCutoff} +fix 1 all nnp 1 1.0 2.0 1.0e-6 nnp + +############################################################################### +# INTEGRATOR +############################################################################### +fix INT all nve +#dump 1 all atom 1 traj.dump + +############################################################################### +# SIMULATION +############################################################################### +run ${numSteps} diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/hardness.008.data b/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/hardness.008.data new file mode 100644 index 0000000000..73f58fb1d5 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/hardness.008.data @@ -0,0 +1 @@ + 12.9752105872 diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/hardness.012.data b/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/hardness.012.data new file mode 100644 index 0000000000..08edbd0457 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/hardness.012.data @@ -0,0 +1 @@ + 14.5786310784 diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/hardness.013.data b/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/hardness.013.data new file mode 100644 index 0000000000..2ef11b2fb7 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/hardness.013.data @@ -0,0 +1 @@ + 1.4392244883 diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/hardness.079.data b/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/hardness.079.data new file mode 100644 index 0000000000..68962ae7b3 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/hardness.079.data @@ -0,0 +1 @@ + 0.0175182304 diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/input.nn b/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/input.nn new file mode 100644 index 0000000000..3ec83d0c01 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/input.nn @@ -0,0 +1,391 @@ +## ############################################################# +### This is the input file for RuNNer +### ############################################################# +### General remarks: +### - commands can be switched off by using the # character at the BEGINNING of the line +### - the input file can be structured by blank lines and comment lines +### - the order of the keywords is arbitrary +### - if keywords are missing, default values will be used and written to runner.out +### - if mandatory keywords or keyword options are missing, RuNNer will stop with an error message + +### THIS INPUT.NN IS AN EXAMPLE, IT IS NOT A REALISTIC CASE +### It contains only a subset of all keywords + +######################################################################################################################## +### general keywords +######################################################################################################################## + +nnp_generation 4 +use_electrostatics +use_short_nn +use_short_forces +precondition_weights +#regularize_fit_param 1.e-4 +runner_mode 2 +epochs 100 +#epochs 25 + +number_of_elements 4 +elements Al O Mg Au + +initial_hardness O 1.0 +initial_hardness Mg 1.0 +initial_hardness Al 1.0 +initial_hardness Au 1.0 + +fixed_gausswidth Mg 4.289 +fixed_gausswidth O 2.872 +fixed_gausswidth Al 3.477 +fixed_gausswidth Au 3.288 + +screen_electrostatics 3.2 8.0 + +parallel_mode 1 +random_seed 12346 +random_number_type 5 + +remove_atom_energies +atom_energy O -75.29000258799172 +atom_energy Mg -200.61689378490792 +atom_energy Au -19684.765036573383 +atom_energy Al -243.09681374120558 + +energy_threshold 100.0d0 +bond_threshold 0.4d0 +ewald_prec 1.e-6 +# + +######################################################################################################################## +### NN structure of the short-range NN +######################################################################################################################## +global_hidden_layers_short 2 +global_nodes_short 15 15 +global_activation_short t t l +global_hidden_layers_electrostatic 2 +global_nodes_electrostatic 15 15 +global_activation_electrostatic t t l + +######################################################################################################################## +### symmetry function generation ( mode 1): +######################################################################################################################## +test_fraction 0.1 + +######################################################################################################################## +### symmetry function definitions (all modes): +######################################################################################################################## +cutoff_type 2 + +symfunction Mg 2 Mg 0.000000 0.000000 8.000000 +symfunction Mg 2 Mg 0.001000 0.000000 8.000000 +symfunction Mg 2 Mg 0.002000 0.000000 8.000000 +symfunction Mg 2 Mg 0.003000 0.000000 8.000000 +symfunction Mg 2 Mg 0.004000 0.000000 8.000000 +symfunction Mg 2 Mg 0.005000 0.000000 8.000000 + + +symfunction O 2 Mg 0.000000 0.000000 8.000000 +symfunction O 2 Mg 0.004000 0.000000 8.000000 +symfunction O 2 Mg 0.007000 0.000000 8.000000 +symfunction O 2 Mg 0.010000 0.000000 8.000000 +symfunction O 2 Mg 0.014000 0.000000 8.000000 +symfunction O 2 Mg 0.018000 0.000000 8.000000 + +symfunction Mg 2 O 0.000000 0.000000 8.000000 +symfunction Mg 2 O 0.004000 0.000000 8.000000 +symfunction Mg 2 O 0.007000 0.000000 8.000000 +symfunction Mg 2 O 0.010000 0.000000 8.000000 +symfunction Mg 2 O 0.014000 0.000000 8.000000 +symfunction Mg 2 O 0.018000 0.000000 8.000000 + +symfunction O 2 O 0.000000 0.000000 8.000000 +symfunction O 2 O 0.001000 0.000000 8.000000 +symfunction O 2 O 0.002000 0.000000 8.000000 +symfunction O 2 O 0.003000 0.000000 8.000000 +symfunction O 2 O 0.004000 0.000000 8.000000 +symfunction O 2 O 0.005000 0.000000 8.000000 + +symfunction Mg 2 Au 0.000000 0.000000 8.000000 +symfunction Mg 2 Au 0.001000 0.000000 8.000000 +symfunction Mg 2 Au 0.002000 0.000000 8.000000 +symfunction Mg 2 Au 0.003000 0.000000 8.000000 +symfunction Mg 2 Au 0.004000 0.000000 8.000000 +symfunction Mg 2 Au 0.005000 0.000000 8.000000 + +symfunction Au 2 Mg 0.000000 0.000000 8.000000 +symfunction Au 2 Mg 0.001000 0.000000 8.000000 +symfunction Au 2 Mg 0.002000 0.000000 8.000000 +symfunction Au 2 Mg 0.003000 0.000000 8.000000 +symfunction Au 2 Mg 0.004000 0.000000 8.000000 +symfunction Au 2 Mg 0.005000 0.000000 8.000000 + + +symfunction Au 2 O 0.000000 0.000000 8.000000 +symfunction Au 2 O 0.004000 0.000000 8.000000 +symfunction Au 2 O 0.008000 0.000000 8.000000 +symfunction Au 2 O 0.013000 0.000000 8.000000 +symfunction Au 2 O 0.018000 0.000000 8.000000 +symfunction Au 2 O 0.024000 0.000000 8.000000 + +symfunction O 2 Au 0.000000 0.000000 8.000000 +symfunction O 2 Au 0.004000 0.000000 8.000000 +symfunction O 2 Au 0.008000 0.000000 8.000000 +symfunction O 2 Au 0.013000 0.000000 8.000000 +symfunction O 2 Au 0.018000 0.000000 8.000000 +symfunction O 2 Au 0.024000 0.000000 8.000000 + +symfunction Au 2 Au 0.000000 0.000000 8.000000 +symfunction Au 2 Au 0.004000 0.000000 8.000000 +symfunction Au 2 Au 0.008000 0.000000 8.000000 +symfunction Au 2 Au 0.012000 0.000000 8.000000 +symfunction Au 2 Au 0.017000 0.000000 8.000000 +symfunction Au 2 Au 0.022000 0.000000 8.000000 + + +symfunction O 2 Al 0.000000 0.000000 8.000000 +symfunction O 2 Al 0.003000 0.000000 8.000000 +symfunction O 2 Al 0.005000 0.000000 8.000000 +symfunction O 2 Al 0.008000 0.000000 8.000000 +symfunction O 2 Al 0.011000 0.000000 8.000000 +symfunction O 2 Al 0.014000 0.000000 8.000000 + +symfunction Al 2 O 0.000000 0.000000 8.000000 +symfunction Al 2 O 0.003000 0.000000 8.000000 +symfunction Al 2 O 0.005000 0.000000 8.000000 +symfunction Al 2 O 0.008000 0.000000 8.000000 +symfunction Al 2 O 0.011000 0.000000 8.000000 +symfunction Al 2 O 0.014000 0.000000 8.000000 + +symfunction Al 2 Mg 0.000000 0.000000 8.000000 +symfunction Al 2 Mg 0.001000 0.000000 8.000000 +symfunction Al 2 Mg 0.002000 0.000000 8.000000 +symfunction Al 2 Mg 0.003000 0.000000 8.000000 +symfunction Al 2 Mg 0.004000 0.000000 8.000000 +symfunction Al 2 Mg 0.005000 0.000000 8.000000 + +symfunction Mg 2 Al 0.000000 0.000000 8.000000 +symfunction Mg 2 Al 0.001000 0.000000 8.000000 +symfunction Mg 2 Al 0.002000 0.000000 8.000000 +symfunction Mg 2 Al 0.003000 0.000000 8.000000 +symfunction Mg 2 Al 0.004000 0.000000 8.000000 +symfunction Mg 2 Al 0.005000 0.000000 8.000000 + +#symfunction Al 2 Al 0.000000 0.000000 8.000000 +#symfunction Al 2 Al 0.001000 0.000000 8.000000 +#symfunction Al 2 Al 0.002000 0.000000 8.000000 +#symfunction Al 2 Al 0.003000 0.000000 8.000000 +#symfunction Al 2 Al 0.004000 0.000000 8.000000 +#symfunction Al 2 Al 0.005000 0.000000 8.000000 + + +symfunction Mg 3 Mg Mg 0.0 1.0 1.0 8.0 +symfunction Mg 3 Mg Mg 0.0 1.0 2.0 8.0 +symfunction Mg 3 Mg Mg 0.0 1.0 4.0 8.0 +#symfunction Mg 3 Mg Mg 0.0 1.0 8.0 8.0 +symfunction Mg 3 Mg Mg 0.0 -1.0 1.0 8.0 +#symfunction Mg 3 Mg Mg 0.0 -1.0 2.0 8.0 + +symfunction Mg 3 Mg O 0.0 1.0 1.0 8.0 +symfunction Mg 3 Mg O 0.0 1.0 2.0 8.0 +symfunction Mg 3 Mg O 0.0 1.0 4.0 8.0 +symfunction Mg 3 Mg O 0.0 1.0 8.0 8.0 +symfunction Mg 3 Mg O 0.0 -1.0 1.0 8.0 +symfunction Mg 3 Mg O 0.0 -1.0 2.0 8.0 +#symfunction Mg 3 Mg O 0.0 -1.0 4.0 8.0 +#symfunction Mg 3 Mg O 0.0 -1.0 8.0 8.0 + +#symfunction Mg 3 Mg Al 0.0 1.0 1.0 8.0 +#symfunction Mg 3 Mg Al 0.0 1.0 2.0 8.0 +#symfunction Mg 3 Mg Al 0.0 -1.0 1.0 8.0 +#symfunction Mg 3 Mg Al 0.0 -1.0 2.0 8.0 + +#symfunction Mg 3 Mg Au 0.0 1.0 1.0 8.0 +#symfunction Mg 3 Mg Au 0.0 1.0 2.0 8.0 +#symfunction Mg 3 Mg Au 0.0 -1.0 1.0 8.0 +#symfunction Mg 3 Mg Au 0.0 -1.0 2.0 8.0 + +symfunction Mg 3 O O 0.0 1.0 1.0 8.0 +symfunction Mg 3 O O 0.0 1.0 2.0 8.0 +symfunction Mg 3 O O 0.0 1.0 4.0 8.0 +#symfunction Mg 3 O O 0.0 1.0 8.0 8.0 +symfunction Mg 3 O O 0.0 -1.0 1.0 8.0 +symfunction Mg 3 O O 0.0 -1.0 2.0 8.0 +symfunction Mg 3 O O 0.0 -1.0 4.0 8.0 +#symfunction Mg 3 O O 0.0 -1.0 8.0 8.0 + +symfunction Mg 3 O Al 0.0 1.0 1.0 8.0 +symfunction Mg 3 O Al 0.0 1.0 2.0 8.0 +symfunction Mg 3 O Al 0.0 1.0 4.0 8.0 +symfunction Mg 3 O Al 0.0 1.0 8.0 8.0 +symfunction Mg 3 O Al 0.0 -1.0 1.0 8.0 +#symfunction Mg 3 O Al 0.0 -1.0 2.0 8.0 + +symfunction Mg 3 O Au 0.0 1.0 1.0 8.0 +symfunction Mg 3 O Au 0.0 1.0 2.0 8.0 +symfunction Mg 3 O Au 0.0 1.0 4.0 8.0 +symfunction Mg 3 O Au 0.0 1.0 8.0 8.0 +symfunction Mg 3 O Au 0.0 -1.0 1.0 8.0 +symfunction Mg 3 O Au 0.0 -1.0 2.0 8.0 + +#symfunction Mg 3 Al Al 0.0 1.0 1.0 8.0 +#symfunction Mg 3 Al Al 0.0 1.0 2.0 8.0 + +#symfunction Mg 3 Au Au 0.0 1.0 1.0 8.0 +#symfunction Mg 3 Au Au 0.0 1.0 2.0 8.0 +#symfunction Mg 3 Au Au 0.0 -1.0 1.0 8.0 +#symfunction Mg 3 Au Au 0.0 -1.0 2.0 8.0 + + + +symfunction O 3 Mg Mg 0.0 1.0 1.0 8.0 +symfunction O 3 Mg Mg 0.0 1.0 2.0 8.0 +symfunction O 3 Mg Mg 0.0 1.0 4.0 8.0 +#symfunction O 3 Mg Mg 0.0 1.0 8.0 8.0 +symfunction O 3 Mg Mg 0.0 -1.0 1.0 8.0 +symfunction O 3 Mg Mg 0.0 -1.0 2.0 8.0 +symfunction O 3 Mg Mg 0.0 -1.0 4.0 8.0 +#symfunction O 3 Mg Mg 0.0 -1.0 8.0 8.0 + +symfunction O 3 Mg O 0.0 1.0 1.0 8.0 +symfunction O 3 Mg O 0.0 1.0 2.0 8.0 +symfunction O 3 Mg O 0.0 1.0 4.0 8.0 +symfunction O 3 Mg O 0.0 1.0 8.0 8.0 +symfunction O 3 Mg O 0.0 -1.0 1.0 8.0 +symfunction O 3 Mg O 0.0 -1.0 2.0 8.0 +#symfunction O 3 Mg O 0.0 -1.0 4.0 8.0 +#symfunction O 3 Mg O 0.0 -1.0 8.0 8.0 + +symfunction O 3 Mg Al 0.0 1.0 1.0 8.0 +symfunction O 3 Mg Al 0.0 1.0 2.0 8.0 +symfunction O 3 Mg Al 0.0 1.0 4.0 8.0 +#symfunction O 3 Mg Al 0.0 1.0 8.0 8.0 +symfunction O 3 Mg Al 0.0 -1.0 1.0 8.0 +symfunction O 3 Mg Al 0.0 -1.0 2.0 8.0 +symfunction O 3 Mg Al 0.0 -1.0 4.0 8.0 +#symfunction O 3 Mg Al 0.0 -1.0 8.0 8.0 + +symfunction O 3 Mg Au 0.0 1.0 1.0 8.0 +symfunction O 3 Mg Au 0.0 1.0 2.0 8.0 +symfunction O 3 Mg Au 0.0 -1.0 1.0 8.0 +symfunction O 3 Mg Au 0.0 -1.0 2.0 8.0 + +symfunction O 3 O O 0.0 1.0 1.0 8.0 +symfunction O 3 O O 0.0 1.0 2.0 8.0 +symfunction O 3 O O 0.0 -1.0 1.0 8.0 + +symfunction O 3 O Al 0.0 1.0 1.0 8.0 +symfunction O 3 O Al 0.0 1.0 2.0 8.0 +symfunction O 3 O Al 0.0 -1.0 1.0 8.0 +symfunction O 3 O Al 0.0 -1.0 2.0 8.0 + +#symfunction O 3 O Au 0.0 1.0 1.0 8.0 + + + + +symfunction Al 3 Mg Mg 0.0 1.0 1.0 8.0 +#symfunction Al 3 Mg Mg 0.0 1.0 2.0 8.0 +#symfunction Al 3 Mg Mg 0.0 -1.0 1.0 8.0 +#symfunction Al 3 Mg Mg 0.0 -1.0 2.0 8.0 + +symfunction Al 3 Mg O 0.0 1.0 1.0 8.0 +symfunction Al 3 Mg O 0.0 1.0 2.0 8.0 +symfunction Al 3 Mg O 0.0 -1.0 1.0 8.0 +#symfunction Al 3 Mg O 0.0 -1.0 2.0 8.0 + +#symfunction Al 3 Mg Al 0.0 1.0 1.0 8.0 +#symfunction Al 3 Mg Al 0.0 1.0 2.0 8.0 +#symfunction Al 3 Mg Al 0.0 -1.0 1.0 8.0 +#symfunction Al 3 Mg Al 0.0 -1.0 2.0 8.0 + +symfunction Al 3 O O 0.0 1.0 1.0 8.0 +symfunction Al 3 O O 0.0 1.0 2.0 8.0 +symfunction Al 3 O O 0.0 -1.0 1.0 8.0 +symfunction Al 3 O O 0.0 -1.0 2.0 8.0 + +#symfunction Al 3 O Al 0.0 1.0 1.0 8.0 +#symfunction Al 3 O Al 0.0 1.0 2.0 8.0 +#symfunction Al 3 O Al 0.0 -1.0 1.0 8.0 +#symfunction Al 3 O Al 0.0 -1.0 2.0 8.0 + +#symfunction Al 3 Al Al 0.0 1.0 1.0 8.0 +#symfunction Al 3 Al Al 0.0 1.0 2.0 8.0 +#symfunction Al 3 Al Al 0.0 -1.0 1.0 8.0 +#symfunction Al 3 Al Al 0.0 -1.0 2.0 8.0 + + + +symfunction Au 3 Mg Mg 0.0 1.0 1.0 8.0 +symfunction Au 3 Mg Mg 0.0 1.0 2.0 8.0 +#symfunction Au 3 Mg Mg 0.0 -1.0 1.0 8.0 +#symfunction Au 3 Mg Mg 0.0 -1.0 2.0 8.0 + +symfunction Au 3 Mg O 0.0 1.0 1.0 8.0 +symfunction Au 3 Mg O 0.0 1.0 2.0 8.0 +symfunction Au 3 Mg O 0.0 -1.0 1.0 8.0 +symfunction Au 3 Mg O 0.0 -1.0 2.0 8.0 + +#symfunction Au 3 Mg Au 0.0 1.0 1.0 8.0 +#symfunction Au 3 Mg Au 0.0 1.0 2.0 8.0 +#symfunction Au 3 Mg Au 0.0 -1.0 1.0 8.0 +#symfunction Au 3 Mg Au 0.0 -1.0 2.0 8.0 + +symfunction Au 3 O O 0.0 1.0 1.0 8.0 +#symfunction Au 3 O O 0.0 1.0 2.0 8.0 +#symfunction Au 3 O O 0.0 -1.0 1.0 8.0 +#symfunction Au 3 O O 0.0 -1.0 2.0 8.0 + +#symfunction Au 3 O Au 0.0 1.0 1.0 8.0 +#symfunction Au 3 O Au 0.0 1.0 2.0 8.0 +symfunction Au 3 O Au 0.0 1.0 -1.0 8.0 +symfunction Au 3 O Au 0.0 1.0 -2.0 8.0 + +#symfunction Au 3 Au Au 0.0 1.0 1.0 8.0 +#symfunction Au 3 Au Au 0.0 1.0 2.0 8.0 +#symfunction Au 3 Au Au 0.0 -1.0 1.0 8.0 +#symfunction Au 3 Au Au 0.0 -1.0 2.0 8.0 + + + + +######################################################################################################################## +### fitting (mode 2):general inputs for short range AND short part: +######################################################################################################################## +points_in_memory 1000 +mix_all_points +scale_symmetry_functions +center_symmetry_functions +fitting_unit eV +######################################################################################################################## +### fitting options ( mode 2): short range part only: +######################################################################################################################## +optmode_short_energy 1 +optmode_short_force 1 +short_energy_error_threshold 0.8 +short_force_error_threshold 0.8 +kalman_lambda_short 0.98000 +kalman_lambda_charge 0.98000 +kalman_nue_short 0.99870 +kalman_nue_charge 0.99870 +#use_old_weights_short +#force_update_scaling -1.0d0 +#short_energy_group 1 +#short_energy_fraction 1.00 +#short_force_group 1 +short_force_fraction 0.025 +weights_min -1.0 +weights_max 1.0 +repeated_energy_update +nguyen_widrow_weights_short + + +######################################################################################################################## +### output options for mode 2 (fitting): +######################################################################################################################## +#write_trainpoints +#write_trainforces +######################################################################################################################## +### output options for mode 3 (prediction): +######################################################################################################################## +calculate_forces +#calculate_stress + diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/scaling.data b/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/scaling.data new file mode 100644 index 0000000000..167efade92 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/scaling.data @@ -0,0 +1,152 @@ + 1 1 0.157132975 0.280279850 0.234169887 + 1 2 0.379295480 0.622179554 0.545652438 + 1 3 0.000000000 0.205184943 0.016565410 + 1 4 0.000000000 0.167300348 0.001157152 + 1 5 0.151966913 0.271484679 0.226693585 + 1 6 0.146970813 0.262965553 0.219456059 + 1 7 0.142139079 0.254713806 0.212449681 + 1 8 0.000000000 0.195870161 0.015737764 + 1 9 0.137466301 0.246721045 0.205667064 + 1 10 0.353782761 0.582354440 0.509841176 + 1 11 0.000000000 0.161223776 0.001045601 + 1 12 0.132947244 0.238979140 0.199101062 + 1 13 0.000000000 0.189896965 0.015211084 + 1 14 0.335850555 0.554313578 0.484647540 + 1 15 0.000000000 0.181277733 0.014456530 + 1 16 0.000000000 0.155367918 0.000947149 + 1 17 0.318878593 0.527730187 0.460782520 + 1 18 0.000000000 0.173050590 0.013742142 + 1 19 0.000000000 0.148346286 0.000839806 + 1 20 0.297643309 0.494532513 0.430890275 + 1 21 0.000000000 0.165197661 0.013065428 + 1 22 0.277886581 0.463747515 0.403042058 + 1 23 0.000000000 0.141641990 0.000747240 + 1 24 0.000000000 0.133995570 0.000652336 + 1 25 0.000045839 0.000152977 0.000106156 + 1 26 0.000680557 0.001734569 0.001348253 + 1 27 0.000000000 0.000580779 0.000043631 + 1 28 0.000687759 0.003088959 0.002094644 + 1 29 0.000000000 0.001975434 0.000139623 + 1 30 0.000000000 0.002858460 0.000006888 + 1 31 0.000141138 0.000459099 0.000318440 + 1 32 0.003883787 0.009565828 0.007507740 + 1 33 0.000000000 0.003170549 0.000242247 + 1 34 0.000723568 0.003193167 0.002190205 + 1 35 0.000000000 0.002015297 0.000146458 + 1 36 0.000000000 0.002849448 0.000008773 + 1 37 0.000108434 0.000298716 0.000226841 + 1 38 0.000000000 0.000100115 0.000007401 + 1 39 0.000337708 0.001533218 0.001037438 + 1 40 0.000000000 0.000985795 0.000069101 + 1 41 0.000000000 0.001452136 0.000003254 + 1 42 0.000106418 0.000344381 0.000238835 + 1 43 0.003311665 0.008129974 0.006386328 + 1 44 0.000000000 0.002695024 0.000206016 + 1 45 0.000376278 0.001638804 0.001133000 + 1 46 0.000000000 0.001025445 0.000075936 + 1 47 0.000000000 0.001443125 0.000005139 + 1 48 0.000083248 0.000381693 0.000258183 + 1 49 0.000000000 0.000247525 0.000017187 + 1 50 0.002416132 0.005909800 0.004645819 + 1 51 0.000108377 0.000463908 0.000321719 + 1 52 0.000000000 0.000274278 0.000021729 + 1 53 0.001290479 0.003153152 0.002478974 + 2 1 0.465366967 0.622899345 0.561220975 + 2 2 0.119958755 0.278325877 0.225814452 + 2 3 0.000000000 0.052290984 0.007517999 + 2 4 0.000000000 0.082321041 0.001283464 + 2 5 0.116028951 0.269574643 0.218604882 + 2 6 0.000000000 0.050704245 0.007277988 + 2 7 0.000000000 0.080774026 0.001244257 + 2 8 0.112227916 0.261098625 0.211625571 + 2 9 0.000000000 0.049165662 0.007045642 + 2 10 0.000000000 0.079257371 0.001206277 + 2 11 0.108551431 0.252889168 0.204869161 + 2 12 0.000000000 0.047673774 0.006820716 + 2 13 0.000000000 0.077770417 0.001169485 + 2 14 0.434143302 0.583124772 0.524387947 + 2 15 0.104995412 0.244937885 0.198328532 + 2 16 0.000000000 0.046227162 0.006602973 + 2 17 0.000000000 0.076312525 0.001133843 + 2 18 0.101555912 0.237236656 0.191996789 + 2 19 0.000000000 0.044824453 0.006392183 + 2 20 0.000000000 0.074883070 0.001099315 + 2 21 0.412169183 0.555114045 0.498475487 + 2 22 0.391351992 0.528554985 0.473929551 + 2 23 0.365280511 0.495248302 0.443184422 + 2 24 0.341001583 0.464173404 0.414541640 + 2 25 0.001304697 0.003073521 0.002226260 + 2 26 0.000658301 0.001747757 0.001341772 + 2 27 0.000000000 0.000344142 0.000044915 + 2 28 0.000000000 0.000536511 0.000003397 + 2 29 0.000015937 0.000150219 0.000098274 + 2 30 0.001379442 0.003196463 0.002328076 + 2 31 0.003777691 0.009615500 0.007472434 + 2 32 0.000000000 0.001853922 0.000249329 + 2 33 0.000000000 0.001669339 0.000012712 + 2 34 0.000048632 0.000451042 0.000294796 + 2 35 0.000640789 0.001524318 0.001102595 + 2 36 0.000104063 0.000302504 0.000225688 + 2 37 0.000000000 0.000263424 0.000001016 + 2 38 0.000709709 0.001647260 0.001204412 + 2 39 0.003223454 0.008170246 0.006356350 + 2 40 0.000000000 0.001575067 0.000212033 + 2 41 0.000000000 0.001450386 0.000010331 + 2 42 0.000036630 0.000338360 0.000221102 + 2 43 0.000156394 0.000379666 0.000274392 + 2 44 0.000197865 0.000461980 0.000342083 + 2 45 0.002354467 0.005937258 0.004624037 + 2 46 0.000000000 0.001144834 0.000154222 + 2 47 0.000000000 0.001123811 0.000007188 + 2 48 0.000020441 0.000190427 0.000124392 + 2 49 0.001262549 0.003166018 0.002467335 + 2 50 0.000000000 0.000611201 0.000082309 + 2 51 0.000000000 0.000698347 0.000003778 + 3 1 0.577136243 0.616694005 0.597156670 + 3 2 0.250892044 0.277137801 0.263493918 + 3 3 0.242773609 0.268416021 0.255081906 + 3 4 0.234917966 0.259968821 0.246938538 + 3 5 0.547624822 0.586625275 0.567321361 + 3 6 0.227316605 0.251787552 0.239055233 + 3 7 0.219961293 0.243863841 0.231423681 + 3 8 0.528861449 0.567471623 0.548335377 + 3 9 0.212844062 0.236189575 0.224035841 + 3 10 0.502003814 0.540003438 0.521134901 + 3 11 0.476603541 0.513965831 0.495382352 + 3 12 0.452569426 0.489271173 0.470987896 + 3 13 0.002144387 0.002924649 0.002514975 + 3 14 0.001446412 0.001705750 0.001573953 + 3 15 0.002255498 0.003054915 0.002637746 + 3 16 0.008084071 0.009374504 0.008738831 + 3 17 0.000330052 0.000443305 0.000382369 + 3 18 0.001060964 0.001448431 0.001244768 + 3 19 0.001172075 0.001578698 0.001367539 + 3 20 0.006879159 0.007967350 0.007431853 + 4 1 0.000000000 0.195395197 0.031243092 + 4 2 0.000000000 0.175262527 0.033692235 + 4 3 0.015853857 0.121425218 0.053250987 + 4 4 0.000000000 0.170846721 0.032662995 + 4 5 0.000000000 0.166543836 0.031665981 + 4 6 0.000000000 0.162350924 0.030700158 + 4 7 0.000000000 0.185101146 0.028231217 + 4 8 0.000000000 0.158265115 0.029764525 + 4 9 0.013762913 0.115101247 0.048572581 + 4 10 0.000000000 0.154283618 0.028858114 + 4 11 0.000000000 0.175663919 0.025573018 + 4 12 0.011947740 0.109106635 0.044310052 + 4 13 0.010371969 0.103424230 0.040426006 + 4 14 0.000000000 0.164914680 0.022674764 + 4 15 0.008691215 0.096735574 0.036051701 + 4 16 0.000000000 0.155170494 0.020175476 + 4 17 0.007282823 0.090479487 0.032156197 + 4 18 0.000000000 0.144606256 0.017613083 + 4 19 0.000000000 0.989139141 0.000125337 + 4 20 0.000000000 0.000561440 0.000006977 + 4 21 0.000000000 0.001192272 0.000060434 + 4 22 0.000000000 0.000157618 0.000007942 + 4 23 0.000000000 0.005024554 0.000362429 + 4 24 0.000000000 0.000236342 0.000013620 + 4 25 0.000000000 0.000236003 0.000008916 + 4 26 0.000000000 0.004068286 0.000310911 + 4 27 0.000000000 0.000163331 0.000010148 + -0.0018498716 0.0002128997 diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/weights.008.data b/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/weights.008.data new file mode 100644 index 0000000000..88fe0a845f --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/weights.008.data @@ -0,0 +1,1081 @@ + -0.4081485933 + 0.2083661219 + 0.0933730268 + -0.2562965580 + -0.1398436767 + -0.1130062471 + 0.0119290720 + -0.0743688388 + -0.0237867450 + 0.0557800648 + 0.3531686661 + 0.1359397262 + -0.4028351945 + 0.5993143227 + -0.4917563520 + -0.4981673358 + -0.3606997883 + -0.7299122604 + 0.6453329576 + -0.1411147630 + -1.0947806572 + -0.2996570339 + 0.0186424102 + -0.8066791925 + 0.6600317210 + 0.1421661551 + 0.0359966249 + -0.8018344410 + 0.1777961282 + 0.1570307855 + 0.4053742976 + -0.1520339771 + -0.1073318072 + 0.3051179725 + 0.1400818112 + -0.0543414187 + -0.2602871090 + -0.0509335732 + -0.1417817654 + -0.0544496915 + 0.4796985366 + -0.0540287356 + 0.4262647751 + 0.0601412384 + 0.4405514531 + -0.4206656507 + -0.2517992762 + -0.0971934740 + 0.3046077332 + 0.3407993212 + -0.1216478540 + -0.0080705700 + 0.0044539543 + 0.1555160035 + 0.3238861465 + 0.2604008274 + -0.2262152569 + 0.3653535531 + -0.1903123139 + 0.0874385976 + 0.1626685537 + 0.1294343488 + -0.3116067222 + -0.0544255018 + -0.5284707071 + 0.1984459674 + 0.0883775929 + -0.1578336142 + -0.3471587154 + -0.1616540005 + 0.3089590337 + 0.0539969949 + 0.1646158252 + 0.6876760217 + -0.3068334180 + -0.3674236133 + -0.1959415738 + -0.1729392466 + -0.1371897640 + 0.1908915539 + -0.0817412789 + 0.1169425004 + 0.3132324560 + 0.0478618042 + -0.3139644342 + -0.0744600066 + -0.0992372395 + 0.2629940943 + 0.2285594158 + -0.2377840750 + -0.3479170552 + 0.1421441252 + 0.0379277849 + 0.0226133500 + 0.1403501208 + 0.1421130596 + 0.0351934295 + -0.1474554323 + 0.2734827117 + -0.3064076854 + 0.0495508860 + 0.2495000457 + 0.2922837951 + 0.4228430480 + 0.1432039356 + 0.1649613496 + 0.1387720360 + -0.2242239143 + -0.0770980785 + -0.2217733416 + 0.3013226840 + -0.2327892586 + 0.1013796446 + -0.3250283505 + -0.1337993708 + 0.3808529358 + -0.1305295646 + 0.1441664439 + -0.0384177267 + 0.1304047427 + -0.0684457088 + -0.3694000283 + -0.3953757467 + 0.0208260503 + 0.0758453057 + 0.1255068424 + -0.0879504751 + 0.2771361762 + -0.1569488716 + -0.4522464722 + 0.1903886298 + -0.2026850497 + -0.2912934141 + 0.5779990513 + -0.1973215535 + -0.1065445511 + 0.1909817131 + -0.3932471051 + 0.2704929039 + 0.0655971342 + -0.6336563306 + -0.4317091868 + -0.2659106347 + -0.5762673257 + 0.5076071059 + 0.1807055816 + 0.3302134373 + -0.5071621949 + 0.0704394658 + -0.2338746533 + 0.0635442541 + -0.0929481130 + 0.2611444095 + -0.1685454510 + -0.0847990367 + 0.4136553448 + 0.1505602940 + -0.1938868232 + -0.0516278828 + 0.2637861503 + 0.3616032162 + -0.4986294881 + 0.2648196785 + -0.0374144035 + -0.1448189004 + -0.2500650193 + -0.0575264181 + -0.1411566990 + -0.1049189227 + -0.0024451678 + 0.3192458711 + -0.0632562321 + 0.2721256893 + -0.0409080139 + -0.5016562429 + -0.1292158183 + -0.2651490479 + -0.2388702655 + 0.5015318157 + -0.1917158242 + -0.2114896745 + -0.1123068162 + -0.1180928786 + 0.0705213233 + -0.2332981496 + -0.0496421736 + -0.2826050470 + -0.1519177551 + -0.3114654059 + -0.3060238974 + -0.1392065765 + -0.1108045670 + -0.0069232324 + -0.1754749919 + 0.3639240207 + 0.1106587988 + 0.0818948611 + -0.1093294110 + 0.5115428469 + 0.2691805283 + -0.6329720182 + -0.3083470458 + -0.2351272990 + -0.2686902141 + 0.2321125409 + 0.3152963055 + -0.3700277297 + -0.2745956725 + 0.2295765164 + 0.1022751396 + -0.3743307293 + -0.1088003180 + 0.2310215836 + 0.1538274368 + 0.3592334214 + -0.1930324134 + 0.1443222442 + 0.0686683218 + -0.1850984470 + 0.0929472394 + 0.4882631199 + -0.1525847454 + -0.2523330584 + -0.0140950793 + 0.5041211228 + -0.1589391807 + -0.5570038222 + 0.0466136037 + 0.1761162844 + 0.1485310432 + -0.2443891848 + -0.0613477344 + -0.1042920210 + -0.1606450338 + 0.2364558480 + 0.1784713805 + 0.2857958541 + 0.2744077629 + -0.2343170370 + 0.3381560161 + -0.2689988912 + 0.3029763059 + -0.5408017328 + 0.3107632750 + -0.1193660972 + -0.1764335010 + -0.3973222916 + -0.2234855628 + -0.1771453444 + -0.2122011027 + -0.2493556769 + 0.1571227582 + 0.4000448558 + 0.0245349422 + 0.1620235520 + -0.4199527935 + -0.1036171375 + -0.1268106561 + 0.0113316095 + -0.0520839655 + -0.2257142336 + -0.0991368212 + -0.3573059350 + -0.2437627138 + -0.1527226856 + 0.2833596878 + -0.3701974134 + -0.1180034410 + -0.0928805179 + 0.1305633558 + -0.1694992014 + -0.5049993278 + -0.2018171230 + 0.1910219172 + -0.0818808289 + 0.0825840584 + -0.1035739455 + -0.1482962789 + 0.0127320934 + -0.3664393876 + 0.1971372759 + 0.1818868043 + -0.0469083480 + -0.2421379543 + -0.2270724930 + 0.2186599866 + 0.2578165137 + -0.2645510343 + -0.4645314768 + 0.3322143448 + 0.5399407960 + 0.0289792946 + -0.5482645936 + 0.1251821499 + -0.8454319814 + 0.0078611201 + 0.0609685823 + 0.3483743617 + 0.1706284931 + 0.0534022972 + -0.0874140791 + 0.3788680312 + 0.3627863403 + 0.1843554563 + 0.2628457164 + -0.0818648018 + 0.2806568456 + -0.1348843098 + -0.2299078774 + 0.2003445843 + 0.2909354041 + -0.1557798408 + -0.0727148525 + -0.4006584240 + -0.1393683417 + 0.3438970428 + -0.0734097112 + -0.4371612299 + -0.1404928651 + -0.0022759721 + 0.7073278700 + 0.5451959497 + -0.2449611190 + 0.7196520051 + -0.5542774974 + -0.4468555556 + -0.3753727932 + 1.2013816754 + -0.2510961385 + 0.1992046481 + 0.1116446515 + -0.2700573026 + -0.1017171409 + -0.3048841707 + -0.1924369524 + -0.3690716142 + -0.1676570398 + -0.4412545312 + 0.1741059333 + -0.2245379582 + 0.2833558482 + 0.3202889832 + -0.2410050571 + -0.0079852698 + 0.1391227129 + 0.3390929065 + -0.2964850964 + -0.0116698161 + 0.3785634339 + -0.1301600677 + -0.0086749741 + -0.2433019666 + -0.6173072007 + -0.1468500299 + -0.8241752238 + 0.1965511795 + -0.2272262879 + 0.2142783503 + 0.3457138686 + 0.1491824748 + -0.0315806010 + 1.0408190496 + -0.6866515241 + 0.2373182982 + 0.1075945980 + 0.0080465941 + -0.1277462675 + 0.0738369271 + -0.6254442176 + 0.6160684592 + -0.1532459442 + -0.2339486293 + 0.2247478639 + -0.0900981138 + -0.5274091154 + -0.0960807614 + -0.0604795030 + 0.0295805632 + -0.6679477604 + -0.0788390776 + 0.0936473118 + 0.4603434431 + -0.3254592516 + 0.3978746744 + -0.5321410990 + 0.0326408915 + 0.2135976966 + 0.4649923684 + -0.1617846764 + 0.3031442009 + 0.4044107472 + 0.4272725323 + -0.2709967257 + -0.2621498943 + 0.3706268551 + 0.0902597705 + 0.2279642410 + -0.0760582185 + 0.7609241876 + -0.0325239869 + 0.1823822585 + -0.3087413708 + 0.3375392968 + -0.4766948648 + 0.0216563915 + 0.3189781310 + 0.0079156579 + 0.3818697203 + -0.3675458561 + 0.0557622652 + 0.1572789727 + 0.1711642938 + 0.0470050258 + 0.2159958150 + -0.1716564832 + -0.2290788973 + -0.3523413250 + 0.2572207095 + -0.0632672579 + -0.0712964943 + 0.2415885254 + 0.3906576092 + -0.2279771884 + 0.1303260052 + -0.0079401341 + 0.2446761833 + 0.0410114412 + 0.2951503466 + -0.0665339538 + -0.0313986050 + -0.0395666469 + 0.1362157615 + 0.0513991915 + 0.0000293864 + -0.2636207081 + 0.1846606168 + 0.2186045167 + 0.0050060463 + 0.1492091883 + -0.5017301449 + -0.0476380662 + -0.5258769639 + -0.1995580869 + 0.5745538806 + -0.2357265740 + -0.0831940486 + -0.1489520257 + -0.0275809302 + -0.0556657205 + 0.6954701683 + 0.2962002631 + -0.0093393871 + 0.5856632752 + 0.2554729124 + 0.1660765201 + 0.0358982237 + -0.1977494658 + 0.1359054985 + -0.0513914541 + 0.2128523910 + 0.4127835723 + 0.3690909372 + 0.2102442908 + -0.0926396747 + 0.2210231223 + -0.1492532057 + -0.0904277652 + -0.0069867850 + -0.3724114799 + -0.3403064689 + -0.3195947594 + 0.1323881800 + -0.1980272048 + 0.1525744609 + 0.4010100214 + -0.1907703018 + 0.0183256535 + 0.1936260718 + -0.0236732783 + 0.2015510591 + 0.0730710572 + 0.3919648751 + 0.2828052371 + -0.1637067292 + 0.3851510677 + -0.1974695596 + -0.0691201731 + -0.1875715011 + 0.0536147561 + 0.2874680919 + -0.4229402212 + 0.3447323567 + -0.4007795512 + 0.3296534693 + -0.5371748665 + 0.2575564473 + 0.0189996259 + 0.4976462203 + 0.1099235520 + -0.1230602453 + -0.0758000639 + -0.0646608201 + -0.3052317661 + 0.0279967119 + -0.5086249224 + 0.0022033497 + 0.0873416502 + -0.1627983447 + -0.3328831212 + 0.1506542066 + 0.1569546799 + 0.0649213580 + 0.2859604829 + -0.1471167651 + 0.2258954814 + 0.1235946489 + 0.5843734031 + 0.0064326642 + 0.2553240775 + 0.1386408253 + -0.3986813364 + 0.0205465289 + 0.0732812863 + 0.3316752346 + 0.0417121883 + 0.0094691667 + 0.7944009989 + -0.1018053239 + -0.1369055837 + -0.1241869291 + 0.1082543022 + 0.5712499317 + -0.1380552101 + 0.1982822473 + -0.1948083604 + 0.2283059349 + 0.2312181031 + -0.6264133955 + -0.1781896397 + 0.0491301970 + 0.0993289092 + -0.0072906376 + -0.5256023949 + 0.0063888654 + -0.4324810084 + -0.0944144280 + 0.0504965695 + -0.1428789538 + -0.0238777463 + -0.0775206403 + 0.2012700153 + 0.0870912327 + -0.1724468183 + -0.1140184059 + 0.6622702672 + -0.3107271092 + -0.1502790322 + -0.1315983713 + -0.3496515443 + 0.1971989155 + -0.0466691177 + -0.1248265907 + -0.3223415347 + 0.1015135862 + 0.0758618486 + 0.0512314592 + 0.2609009616 + -0.2383803091 + -0.4777420504 + 0.1784594636 + 0.4457992569 + 0.3890212824 + -0.0201725298 + -0.6018225211 + -0.0884899888 + 0.2746817917 + 0.4660969306 + -0.1175852382 + 0.2903691896 + 0.0595762357 + -0.2323251358 + -0.1326297614 + 0.0829693418 + -0.0951293774 + 0.1610194817 + 0.2788762320 + -0.0078579345 + 0.2613393398 + -0.3662649201 + 0.2596829078 + 0.1141076430 + -0.1278804439 + 0.3852668448 + -0.1890300443 + 0.4835824350 + 0.1666173857 + 0.1880384951 + -0.2666443359 + 0.3743079382 + -0.0245301660 + 0.3528783338 + -0.2012053903 + 0.3075756602 + 0.3287296863 + -0.6360431781 + -0.4073565535 + -0.7233889237 + 0.2652038412 + 0.2551479804 + 0.0600540885 + 0.0071094347 + 0.5777542600 + -0.0650566814 + 0.2908154715 + -0.0602272773 + 0.2270549471 + -0.7165894601 + 0.9526377429 + 0.0512939330 + 0.0330925443 + 0.0799279505 + 0.5478204027 + -0.4031093363 + 0.2559907768 + -0.2140805057 + 0.1494849732 + 0.5617730539 + 0.2981966536 + -0.2066927174 + 0.6208503123 + -0.4649903620 + 0.1429976926 + 0.1164921523 + 0.0591552440 + -0.1253126748 + -0.3916029466 + -0.1612994306 + 0.1245769077 + -0.2947982938 + 0.0414223664 + -0.1902059387 + -0.0458577560 + 0.1296586093 + -0.1229966395 + -0.2520435721 + -0.2437902481 + 0.2126546122 + 0.2774598067 + 0.3283601230 + -0.3742081680 + -0.5389775280 + -0.0309862893 + -0.4085714744 + -0.1156267599 + 0.2131074414 + -0.1389088167 + 0.8484326420 + -0.3072937991 + -0.0905975648 + 0.0021944345 + -0.1569642693 + 0.0331777964 + 0.0460140605 + -0.1244259535 + 0.0080460241 + -0.5956229789 + -0.1412001825 + -0.4967933161 + -0.0563658098 + -0.3550410496 + -0.2247225021 + 0.0096397537 + 0.1085970001 + 0.2022505075 + -0.2623066644 + -0.1159168195 + 0.2415121701 + 0.4910783354 + -0.2968761637 + 0.3647282918 + 0.2375215371 + 0.0827596457 + -0.1463826990 + -0.1351898518 + -0.2745676150 + -0.1581812327 + 0.0556674600 + 0.4433506446 + -0.0646223312 + 0.1611948321 + 0.1746045551 + 1.0324917164 + -0.5558539667 + -0.6187038210 + 0.0987407412 + 0.0917127812 + 0.5741947069 + 0.1914450292 + -0.3741021175 + 0.6064663136 + 0.0452728324 + 0.6697329764 + -0.6014135027 + 0.2198789241 + -0.2934065255 + 0.3238960069 + 0.0065664156 + -0.4648823842 + 0.1351848258 + 0.6351527998 + -0.0533194018 + -0.1828970875 + 0.2972599011 + 0.2128980539 + 0.0672721916 + 0.0568487470 + -0.0234664844 + 0.0240101884 + -0.1212792664 + 0.7628722257 + 0.2314869621 + -0.3814407419 + -0.2011597337 + -0.1611753897 + 0.1001475546 + -0.2856912534 + 0.3434758137 + 0.0547006872 + -0.0793640299 + -0.2729121143 + -0.2197872165 + 0.1079364827 + 0.4341382285 + 0.1646585579 + 0.1798121822 + -0.4462143808 + 0.0209506827 + 0.1061195941 + 0.5692643328 + -0.1725862145 + -0.1275029691 + -0.3921455432 + 0.6186928469 + -0.4041219674 + 0.5930638323 + 0.2614782894 + 0.2037255536 + -0.2899208796 + -0.3426255073 + -0.2320992628 + -0.2732584422 + 0.3013295817 + -0.1346806137 + 0.3220738281 + 0.1419740706 + 0.5264400194 + -0.3041806072 + 0.2052960313 + -0.4411392146 + 0.1188488681 + 0.3540300696 + 0.0093980773 + -0.1354672803 + 0.3773362135 + -0.1076424064 + -0.5109931705 + -0.7275497934 + 0.4147528977 + -0.5030785625 + 0.5056343756 + -1.0084076132 + -0.6298015398 + 0.0105644134 + -0.2690602493 + -0.9786761300 + 0.1356923195 + -0.3845953064 + 0.1333060935 + -0.1776628844 + 0.2199130912 + 0.1763655846 + -0.0291402171 + 0.4417726193 + 0.1166673266 + -0.2584000205 + 0.6332340124 + 0.1008735797 + 0.4721802791 + -0.4359331665 + 0.5939861407 + -0.1679736029 + -0.1824859779 + -0.1102661879 + 0.0015236227 + -0.7659395838 + 1.1937075723 + 0.4185272909 + 0.6847469092 + -3.3463508605 + 0.2537891752 + 0.7507592178 + -2.3287692937 + 1.2345577826 + 2.2396697345 + 2.2648550767 + 2.4219227479 + 0.6153808185 + 0.1795117283 + 1.4882339553 + 0.4768365277 + 1.2889482428 + 1.3280065629 + 1.5208996241 + -2.0811881389 + 1.4627119941 + -0.5523914246 + -0.3592486437 + 1.2271734569 + -0.0841733548 + 1.1031454163 + -0.3034245802 + 1.0353143839 + 1.0946559404 + -0.2877502643 + -1.0720477641 + 0.4596857767 + -0.2882603831 + 0.6639405216 + -1.1200592383 + 1.2544286135 + 0.3419828254 + -0.0409479272 + -1.1579903817 + 0.0699389459 + 0.3618702183 + 1.0474812424 + 1.3679627524 + 0.1238548764 + 0.8217951731 + 0.3232970642 + 0.9907005040 + 0.5704408766 + -0.4709653616 + 1.4129520674 + 0.0064063510 + 0.0345637342 + 0.4234822603 + -0.8737457535 + 0.8016383598 + -0.3473104559 + 0.3848787724 + -0.2086283457 + 0.3475288922 + -0.2711628502 + 0.8307720499 + 0.1368604010 + -0.5416414974 + 0.4088165968 + 0.1995685407 + 1.1065294739 + -0.1762949138 + 0.6820375145 + -1.0398757176 + 0.7095777822 + 0.5847954461 + 0.0161226204 + -0.5165169514 + -0.1735387950 + 0.1831184938 + -0.4534883142 + -0.3229439096 + -0.1433452870 + -0.2776213660 + 0.9650307387 + 0.0610312720 + -1.1440732568 + 0.3267870482 + 1.1700003557 + 0.1623739035 + 0.2019002216 + -1.7972442688 + -0.6558796964 + -0.0703989625 + 0.8964206178 + -0.4097229315 + -0.1689505053 + 0.1689026869 + -0.7207570889 + -0.5845369588 + 0.3245928807 + -0.8070547078 + -0.0661658588 + 0.8857647058 + -0.2221940951 + 0.3841741590 + 0.2205814162 + 0.5049554255 + 0.6197512057 + 0.6723305059 + 0.3108541841 + 0.2437534738 + -0.0315176951 + -0.0272406244 + 0.3808850591 + -0.1059182447 + -0.2011938150 + 1.1288037253 + -1.1851587020 + -0.2155721015 + 0.2559088712 + 0.7464144588 + 0.0790792274 + 0.0259805309 + -0.5267284388 + 0.4855357301 + 0.3999450863 + 0.3541775847 + -0.6945699314 + 1.1405636960 + -1.3035906008 + -0.7966820659 + -0.2748129375 + -0.2490339971 + -0.6082735399 + 0.0438122867 + -0.9910853262 + -0.4976771337 + 0.6522160802 + -1.3775861089 + 0.2052948935 + 0.0942094008 + -0.6799096609 + -0.1823505586 + 0.2494592426 + 0.3141881563 + 1.2890975504 + 0.3803064867 + -0.3537374019 + 0.0283419667 + 0.4685584566 + 0.0034588118 + -0.2656475155 + 0.5127822658 + 0.6134926948 + -0.6826011349 + 0.6264095552 + -0.2674058137 + -1.2210486708 + -0.0193297091 + 0.5450117786 + -0.2641033645 + 0.6786108164 + -0.3374971787 + -0.3371081144 + 0.5524560714 + 0.1852591928 + -0.7452904215 + -0.3720184356 + 0.2337969557 + -0.7049981411 + 0.8666101747 + -0.7231777172 + 0.5512420176 + 0.3185768685 + 0.1290799296 + 1.4248671848 + -0.5988344823 + -0.5608303756 + -0.4216405521 + 0.1592430500 + -0.2864408473 + 0.5210202607 + -0.7364635020 + 0.4188891182 + 0.1598942978 + 0.6586843805 + -1.0598012694 + 1.0113290128 + -1.2288660744 + 0.6979727744 + -0.4467186268 + -0.1782384780 + -0.0870897586 + -0.6166257724 + 1.0032451263 + -0.3775146295 + -0.6551462178 + 0.1595309380 + 0.2254526848 + -0.3272125640 + -0.4758987498 + 0.4992665346 + 0.0430175358 + -0.1909715422 + -0.2452793408 + 0.5857627551 + -0.6922587967 + -0.2614160418 + -0.5205020382 + 0.1584888225 + 0.8652179655 + -0.8548029533 + -0.9766722351 + -0.7482430624 + 0.2408030054 + -0.8186603226 + 0.1681275889 + -0.7949315446 + -0.1988677286 + -0.5313575300 + -0.4344358717 + 0.1420094244 + -0.5182450416 + 1.0504846818 + -0.5045076535 + -0.9696223547 + -0.5563046223 + 0.6580056767 + 0.1545146596 + 0.5539652269 + 0.5814490118 + -0.0204232322 + -0.8383017784 + 0.7542164652 + 0.0274037029 + 1.4706600658 + -0.1294462623 + -0.8511887133 + -0.8543101222 + 0.6616046958 + 0.7766919421 + -0.3925123081 + -0.5252015391 + -0.0059008281 + -0.1742745525 + -0.1463714878 + -0.5095857715 + -0.6072958763 + 0.0173536928 + -0.6887294213 + 0.7107906477 + -0.1866182599 + -0.6438000588 + -0.6125618786 + -0.6447921070 + -0.0741702527 + 0.0315456614 + -0.2529790426 + 0.5369768287 + 0.0256601143 + -1.6507412559 + 1.4048479692 + -0.1874543378 + -1.3778927905 + -0.1776699615 + -0.2985761043 + -0.9734957615 + 1.5616712398 + -0.6314866958 + -1.2564367104 + -0.0640669070 + -1.0338997089 + 1.1530157159 + 1.3554027482 + 0.2578487587 + -0.0515465976 + -0.1636953698 + -0.0321142558 + -0.0458976509 + -0.0451040274 + -0.0509604299 + 0.0641995862 + -0.0631952083 + -0.0943459136 + -0.0937564860 + 0.0461112672 + 0.0227858180 + -0.0462937157 + 0.0123679658 + -0.0176680476 + 0.1982977423 diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/weights.012.data b/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/weights.012.data new file mode 100644 index 0000000000..62b86de079 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/weights.012.data @@ -0,0 +1,1051 @@ + -0.5582228340 + 0.3530738566 + 0.4064350044 + 0.0678446513 + -0.0132768992 + 0.3581625463 + -0.2935595431 + 0.2537565709 + -0.8109841160 + -0.0631299865 + 0.4274442744 + 0.5061618695 + 0.2368056817 + 0.3537046282 + 0.2057709563 + 0.7048231582 + 0.1782150757 + 0.1193338400 + 0.2163423333 + -0.3119988900 + 0.2547349601 + 0.2712874075 + -0.4938121569 + -0.0855645848 + -0.4028606241 + 0.5013310080 + 0.1843530376 + -0.3195179441 + 0.0056092146 + 0.5148022710 + -0.3567079067 + -0.2489592566 + 0.4535521619 + 0.2282907208 + -0.0329854658 + -0.2675126214 + -0.2010398672 + -0.5335413852 + 0.0088603831 + -0.2203323034 + -0.3050480909 + -0.0388280130 + -0.3083412280 + -0.1981037255 + 0.0423936426 + 0.4092233782 + 0.0054993454 + -0.0603874090 + -0.4175307311 + 0.1636034815 + -0.1232232250 + 0.2954069034 + -0.5519618926 + 0.2753809989 + -0.3911997209 + -0.0277761014 + -0.2530858759 + 0.2929539585 + 0.0960062454 + -0.2576522324 + 0.1236361451 + 0.1059430091 + 0.1461360978 + 0.4523337522 + -0.2847071624 + 0.1047105869 + 0.4222159948 + -0.2792451188 + -0.0115720129 + -0.3108572902 + 0.0356263428 + 0.0009014633 + -0.4922166379 + 0.2086090113 + 0.4200219804 + -0.0345332759 + -0.0978909988 + 0.2791536245 + 0.1348907825 + -0.0029788990 + -0.1150388062 + -0.3093456003 + -0.1080143121 + -0.2885105581 + -0.3086268630 + -0.2500155625 + 0.1757919321 + 0.3288327327 + -0.1089842086 + 0.1622725836 + 0.3604252898 + 0.3409939298 + 0.2861784245 + 0.0413547614 + 0.1125448583 + 0.3245909812 + 0.1574612285 + 0.0536710000 + 0.1478404098 + -0.4439307259 + 0.0813406205 + 0.2417841042 + 0.6964816992 + 0.1269364488 + 0.2822837051 + 0.7040187959 + 0.3829929642 + 0.0586176930 + 0.0351406034 + 0.0043966034 + 0.4300577287 + -0.0853935010 + -0.1648443905 + 0.0334521801 + -0.0245134172 + 0.0921710913 + -0.2033081858 + 0.1054061270 + 0.2546189760 + 0.3971995519 + -0.4711309783 + -0.3073641924 + 0.0993953173 + 0.2305180935 + 0.1893119601 + -0.2998093728 + -0.2320095029 + 0.0672913562 + 0.1069751775 + -0.3031353945 + -0.6055194518 + 0.3772352864 + 0.1570917340 + -0.0970917187 + -0.1091209725 + -0.0796447192 + -0.3186111533 + 0.0533972342 + 0.0436107469 + 0.0797230504 + 0.3398989529 + 0.3239639964 + 0.1173637323 + 0.3746563226 + 0.0688053306 + -0.1165308932 + 0.0559860688 + 0.2031880389 + -0.1516759898 + -0.2518408954 + 0.3324939339 + 0.1546416104 + 0.5326854848 + 0.3807332088 + 0.0376545272 + -0.1933726668 + 0.5942778342 + -0.3330075533 + 0.3416127448 + -0.3217193669 + 0.2919914621 + 0.2492614847 + -0.5820862703 + 0.0351726846 + 0.0539062817 + -0.2757164153 + 0.2549611280 + 0.0312651855 + 0.4120871394 + -0.0398078188 + 0.0361053949 + -0.0173404113 + -0.2351590682 + -0.2740444656 + 0.3434293788 + -0.2115866029 + -0.1086099896 + 0.1040776538 + -0.0428375034 + -0.1776341856 + 0.3559425297 + -0.0666583411 + -0.0358080359 + 0.0000261388 + 0.0632353764 + 0.0866468058 + 0.4091055686 + 0.3759234076 + -0.2744083348 + -0.2626995429 + -0.1454837294 + 0.2509151764 + 0.2563601978 + -0.2858439151 + -0.1012150344 + -0.3147145359 + -0.2872411019 + 0.4187373775 + 0.2765340979 + -0.0449452112 + 0.2768800896 + -0.3596976674 + 0.0038409819 + -0.1731819408 + 0.1130359000 + 0.1054702949 + 0.4958261285 + 0.2521234450 + 0.3749575956 + -0.0437970553 + 0.1145356442 + 0.1605153647 + 0.1011417606 + 0.4693536514 + -0.4207585961 + 0.1516621993 + 0.4599516940 + 0.2973083908 + 0.3446963295 + 0.2784752665 + 0.2741729334 + 0.3889832540 + -0.0282218986 + -0.3437693745 + -0.0764349042 + -0.0440171522 + -0.2255131056 + -0.2869596837 + 0.3537572568 + 0.3953948155 + 0.2454549095 + 0.2896746834 + 0.1684944091 + 0.0290544483 + 0.3655250979 + -0.1096310127 + 0.1842823542 + -0.1947154538 + -0.2840250998 + 0.1341905687 + 0.2240914765 + -0.1623766840 + 0.2251234388 + -0.1553905811 + 0.1351577150 + -0.1417659934 + 0.5263870570 + 0.0348676530 + 0.0706360721 + 0.1767742738 + -0.0733770405 + -0.3071469635 + 0.2549654887 + -0.1738509625 + 0.3344269914 + 0.1072208792 + 0.3793605833 + -0.1404564320 + 0.2486663588 + 0.0372896585 + 0.3397578816 + 0.4417798576 + 0.3779431153 + 0.0523320143 + 0.1535799753 + 0.3728926962 + 0.1819180944 + -0.4076823051 + 0.0351657015 + 0.1259665686 + 0.0131064631 + -0.1187741319 + -0.4139881276 + 0.4371621457 + 0.2223214300 + 0.3980820631 + -0.2711000455 + 0.0458175736 + -0.2812692814 + 0.2017867089 + -0.3533783986 + -0.2363879441 + -0.0403960305 + -0.3775804774 + 0.1083802172 + -0.4600472507 + 0.4925682488 + -0.1257356798 + 0.1331040187 + 0.0780235478 + 0.1825884421 + 0.3495496919 + 0.6100436340 + -0.1115600439 + -0.0921204957 + -0.1183720619 + 0.3078800040 + 0.1208491700 + 0.0494993142 + -0.0704318740 + -0.2487069816 + -0.2478766230 + -0.0476426752 + -0.2778578603 + 0.3428623784 + -0.0768084353 + 0.0161744605 + 0.3013891147 + -0.4239099643 + -0.0586584882 + -0.2481072756 + 0.2889157896 + 0.1005282490 + 0.2639310939 + -0.2290198243 + -0.2386825385 + -0.1928381479 + -0.0155733797 + -0.1027238168 + 0.4157871256 + -0.2344469632 + -0.0622186066 + -0.1469601119 + -0.0160242309 + 0.3132818797 + -0.0951509058 + -0.1122295032 + 0.1209689176 + -0.0352568189 + 0.0754459162 + 0.1942742497 + -0.0444235148 + 0.1802517532 + -0.0427289678 + -0.0210903657 + -0.0040020144 + 0.3490891311 + -0.1573736227 + 0.1807047191 + 0.0836405925 + -0.0904568293 + -0.3138025706 + 0.2544108371 + 0.3628142293 + 0.4008000388 + 0.4101107695 + -0.5089016635 + 0.1182876843 + -0.2883244644 + 0.2654261850 + -0.0866578720 + 0.1641670015 + -0.5064424062 + 0.8797020290 + -0.0659591515 + 0.0787423014 + -0.1472810122 + -0.0442464686 + 0.0552933601 + 0.0025554944 + 0.1523083711 + 0.0170435727 + 0.2574757878 + 0.1754306381 + -0.0968835727 + 0.0660183147 + 0.0085926038 + 0.2198830924 + 0.2677894409 + -0.2075667866 + -0.2730904000 + -0.1088853969 + -0.3077437805 + 0.0561167671 + -0.0147144640 + -0.1680217662 + 0.1933674830 + -0.7341815928 + -0.0521859887 + 0.1601608433 + 0.1230425797 + -0.3998662172 + 0.5323290883 + 0.0781249515 + 0.4397225991 + 0.0552973854 + 0.2970041203 + -0.2613773218 + -0.5664969708 + -0.1021815280 + 0.1023764213 + 0.4732588444 + -0.3050631247 + -0.1349558560 + -0.0461083544 + 0.3298287875 + 0.3384978853 + -0.0435145745 + -0.4158087471 + 0.0296834952 + 1.0183534781 + -0.5052538780 + 0.3873053477 + 0.1593586743 + 0.0699313146 + 0.0817061725 + -0.2522057743 + -0.3959614565 + 0.0329478771 + -0.4847815508 + -0.0532944002 + 0.3979239140 + 0.0385398107 + 0.1976206040 + 0.3301077364 + -0.0933019309 + 0.0487159272 + 0.1289820379 + -0.1699283460 + 0.2419332408 + -0.5693842744 + 0.3809402863 + -0.0509005860 + -0.3195299371 + 0.2450033083 + -0.6881207454 + -0.8486735075 + -0.0383464103 + -0.1580042408 + -1.0598843821 + 0.0896636809 + 0.2661767577 + -0.2897669226 + -0.2144316436 + 0.1205307345 + 0.1554714338 + -0.1294685727 + 0.0410005855 + 0.2362911839 + -0.0620288980 + -0.1236574218 + 0.1249156640 + 0.0873082854 + -0.0401618056 + -0.4994787936 + 0.0267338282 + -0.0899418116 + -0.4271800268 + 0.2635154558 + 0.0731832923 + 0.2886274228 + -0.0437853449 + 0.1787677007 + -0.0171380374 + -0.1112899052 + 0.3038369802 + -0.0817205026 + -0.0095382623 + -0.1220720316 + 0.2589435556 + -0.2030680526 + -0.2020604852 + -0.3015882723 + -0.1707734199 + -0.0757961807 + -0.1992853157 + 0.3505119707 + 0.2937797146 + -0.2947991766 + -0.0014137744 + -0.0270575820 + 0.0224056991 + 0.4988516595 + 0.0509372835 + 0.3886148856 + 0.0897632618 + -0.4172717224 + -0.0224095262 + -0.3181148229 + 0.0212696941 + 0.1398082255 + -0.5677611123 + 0.0666076916 + 0.1408657263 + 0.0735575976 + 0.2767049073 + 0.1533227974 + 0.0269227588 + -0.4126515198 + 0.5103129573 + -0.2220002025 + 0.1277492310 + 0.1045006380 + 0.0576107243 + -0.4426020074 + 0.0838515150 + 0.0482611677 + 0.3243013778 + 0.0554443380 + -0.0527342116 + 0.0031883450 + -0.1270008608 + -0.2233976246 + -0.0732867853 + -0.0890970991 + -0.0227081998 + -0.0941718404 + 0.2976930146 + -0.0201227617 + 0.0600696169 + -0.1542712563 + 0.3420112855 + -0.1802983341 + 0.0993293212 + -0.5728374334 + 0.1864728843 + 0.0124007740 + -0.0653208751 + -0.0033961798 + -0.3981860555 + -0.0253882845 + -0.1901014809 + 0.3088383516 + -0.1834589627 + -0.3833997940 + -0.5914079961 + -0.2640056460 + -0.4992611060 + -0.4885678564 + 0.4093021410 + 0.0618652105 + 0.1521068354 + 0.2299690673 + 0.1172588225 + -0.3373460916 + -0.6044889446 + -0.4717351388 + 0.3674388832 + -0.3930360651 + -0.0286695375 + -0.4724755039 + 0.4231393205 + 0.1311848768 + 0.1681488257 + -0.2085618018 + -0.4849586507 + 0.1143118823 + -0.4247204922 + -0.4072682319 + 0.5855916116 + 0.5416407431 + -0.0195630961 + -0.1518459199 + 0.0929829086 + 0.8554076118 + 0.2583610060 + 0.1440031429 + -0.2200038360 + 0.3950208008 + -0.3761302703 + 0.3181500109 + 0.2696218077 + -0.3156811584 + 0.1806718428 + 0.1632157395 + 0.0975116448 + -0.2027005838 + -0.2499136272 + -0.1968113183 + 0.5666785237 + 0.1549843179 + 0.0279142965 + -0.1353363026 + 0.1464201769 + 0.1018216269 + -0.0781537778 + -0.1320340451 + -0.3942709860 + -0.3265173645 + 0.1531853711 + 0.0414950786 + 0.3718941303 + 0.1202428584 + -0.3053600493 + -0.2108737950 + -0.0751710580 + 0.3972303721 + 0.1107016019 + -0.1567279593 + -0.2565062676 + 0.0523821239 + 0.3686184508 + 0.0395978724 + 0.1864239298 + -0.2246039140 + 0.0890340636 + -0.1151950654 + 0.2911913840 + 0.0135146218 + 0.0399531131 + 0.0902568487 + -0.0908864831 + 0.1047640895 + -0.1131962281 + 0.3749503273 + 0.0935726700 + 0.0874830974 + -0.3321998706 + -0.0138227712 + 0.3746202544 + 0.1272422144 + 0.3254984123 + -0.0372308677 + -0.3572912316 + -0.1822587331 + 0.3024593913 + 0.2003536008 + -0.2954639753 + 0.0810889121 + 0.2586842434 + 0.2492557233 + 0.2890528078 + -0.5174058589 + -0.1536976119 + -0.2130981386 + 0.1517804234 + -0.4902552207 + 0.3925147221 + 0.3840617904 + 0.3188175051 + 0.3536472368 + 0.1519024763 + -0.4917358155 + -0.2359673243 + 0.1886073083 + -0.4087816192 + -0.0226558749 + 0.8720805657 + -0.0534711043 + 0.5564792755 + 0.0414037115 + -0.4763775391 + -0.0449432241 + -0.0828476148 + -0.4551485958 + -0.0372914589 + -0.1125667847 + 0.1509109028 + -0.1062767388 + 0.4417036693 + -0.0721806534 + -0.0320727355 + 0.1615378732 + -0.2157308364 + 0.1700852195 + 0.1155103291 + 0.3222310508 + 0.0415721227 + 0.3815860088 + -0.3121082264 + 0.2048584192 + -0.2649013251 + 0.3058942559 + -0.1170540330 + 0.0226381637 + -0.3285015693 + -0.2181397094 + -0.2929517715 + -0.1126256593 + -0.4472115064 + 0.3528434383 + 0.0914102365 + 0.2910874102 + -0.5822567995 + 0.1813020922 + -0.0473589523 + -0.0330790858 + 0.0905491202 + 0.2601082165 + 0.1920474342 + 0.1181253334 + -0.2789879042 + -0.3018203952 + -0.0879444886 + 0.1626318290 + 0.0802089551 + -0.3184144165 + -0.0870315400 + -0.2260447658 + -0.0728367827 + 0.1864374255 + -0.0043729575 + -0.1212604989 + -0.0608293057 + -0.0778310890 + 0.1248131381 + 0.2727747293 + -0.5410695503 + -0.5274335698 + -0.2204169968 + 0.1257601861 + 0.0430535124 + -0.0099093966 + 0.2240910377 + 0.2784647627 + -0.1318794433 + -0.4262110764 + -0.2234978597 + 0.7115059777 + -0.4746276952 + 0.5521905576 + 0.7962782630 + 0.6864527100 + -0.3888853047 + 1.2694416475 + 0.0140735373 + -0.3957901961 + 0.3119853968 + 0.1695449479 + -0.7036670243 + -0.1572403042 + -0.0977096239 + 0.4003252664 + 0.5087052594 + -0.0532148106 + -0.2660649039 + -0.1538578578 + -0.4508543979 + 0.1856669628 + -0.0651344498 + -0.2274522853 + 0.0194155832 + -0.6747187234 + 0.1912563709 + 0.0856495164 + -0.1365482189 + 0.1995533527 + -0.2007585203 + 0.0573745978 + -0.0044025744 + -0.0619998516 + 0.0189434930 + -0.1434650908 + -0.3224351996 + 0.0977146556 + -0.5281380132 + 0.2690685132 + -0.0633260984 + -0.4578106754 + -0.1280745019 + -0.2586240621 + 0.4725509266 + 0.3417922834 + 0.2531490189 + -0.4019306249 + -0.0886946345 + 0.1660196296 + 0.6203989663 + -0.3013788417 + 0.4384556154 + -0.5504493306 + -0.3309773611 + -0.9087681573 + -0.0171342110 + 0.3769507031 + -0.8297269719 + -0.5172009099 + 1.2321857273 + 1.8165250188 + 1.1038401170 + -0.5543806780 + -2.1033156568 + 1.1342954460 + 2.8872010447 + -1.8235054825 + 1.0010508964 + -0.5134721546 + 2.3956965891 + 0.7732386535 + 1.9474866495 + -0.9920541670 + 1.5156936064 + 0.4182937699 + 0.1284911057 + 0.2857931772 + -1.0655586343 + 1.6630714961 + -0.5401286074 + -1.8593005739 + 0.7312669109 + 1.0096352378 + -1.2677360203 + -0.3219007866 + -1.8508070905 + 0.3669004115 + 0.0886317078 + -0.3024816482 + 0.2998736924 + -0.1908110287 + -0.4581909342 + -0.3167639628 + 0.5810192911 + 0.1827611630 + 0.1261667793 + -0.9162256858 + -0.4932102633 + 0.3603913844 + 0.7585267759 + 0.1246644575 + 0.6926254845 + -0.5225108033 + -0.4814664959 + 0.1780557591 + -0.4231400836 + 0.6551584915 + 0.3094483425 + -0.0492458940 + -0.0327956854 + -0.5026056661 + 0.6273493930 + -0.0847053394 + 0.6311235084 + -0.8218006216 + -0.3488791882 + 0.7564076550 + 0.7087779075 + 0.2651454847 + -0.3992234380 + -1.0507139524 + -0.4473594434 + 0.9072839831 + 0.4422338049 + 1.3137000785 + 0.2733157677 + -0.5754253994 + -1.0261957658 + -0.7660809396 + 0.2209798762 + -0.6841936242 + -0.0993080393 + -0.2034532950 + -0.7135343445 + -0.8772186160 + 0.2737023452 + -0.8779449395 + -0.7838375031 + 0.4329376213 + -0.1958715531 + 0.6828475953 + -0.1518884412 + 0.2703246088 + -0.2519308864 + -0.7291154708 + -0.3581718677 + 0.1347309672 + 1.0475161250 + 0.5344458038 + -0.7383988165 + -0.8911300428 + -0.5098273527 + 0.0963178904 + 0.1552602573 + 0.8892982633 + 0.6994377106 + 0.4518614392 + 0.0558244799 + 0.0100782693 + 0.1471820830 + 0.6163488601 + -0.1964419884 + -0.2768974562 + 0.0141162940 + -0.8871475460 + -0.2972578339 + 0.1521203590 + 0.4880392803 + 0.5024850279 + -0.1337899969 + 0.6141678558 + -0.7567125744 + -0.1996705007 + -0.7472128001 + 0.2262071604 + 0.7656004590 + -1.0798218517 + -0.3569182473 + -0.2104158175 + 0.7506707209 + 0.8871655710 + 0.6405303211 + -0.2706626554 + 0.3554596294 + 0.1312053912 + 0.2243711022 + 0.5504162137 + -0.1929890267 + 0.6071815561 + 0.4493375359 + 0.0603122692 + -0.6919275948 + -0.0208605429 + 0.2980417479 + -0.5811962141 + 0.1802855765 + -0.3402319103 + 0.6228578825 + 0.2960556945 + 0.8734761449 + -1.0847587307 + -0.7352441901 + 0.5919352899 + 1.1008992252 + -0.5918486642 + 0.6133440003 + -0.6961148891 + -0.0686251360 + 0.6128602049 + -1.0821541352 + 0.6073499290 + -0.5909227313 + -0.7866987320 + 0.1154974500 + 1.1078211813 + 0.8073692050 + 0.2025225626 + 0.2670806478 + -0.1039957960 + 0.3496907256 + -0.0508919793 + -1.0147972838 + 0.1782375123 + 0.3710387316 + 0.1960839750 + 0.8082897705 + -0.1826375587 + -0.4143866960 + 0.1566303102 + -1.5597010624 + -0.0202680224 + -0.1041540745 + 0.5050078814 + -0.1961508433 + -0.2442788470 + -0.6368322625 + 0.5632823449 + 0.9124119365 + -0.6665858381 + -0.2454621184 + 0.1236623757 + -0.0056486186 + 0.2768072687 + 0.1164576158 + -0.4938885415 + -0.0285255505 + 0.5311515737 + 0.0998518798 + 0.2036390406 + -0.2115959694 + 0.0560816446 + 1.0401980085 + 0.7839594754 + 1.1600408406 + 0.7838624162 + -0.3774656911 + -0.2518468063 + 0.4905187970 + 0.2964694532 + -0.6122837767 + -0.5532496720 + 0.6385417459 + -0.4428311433 + 0.2047193379 + -0.2741623634 + -0.2873752936 + 0.8734777140 + 0.3170251512 + 0.3316445819 + -0.1909362761 + -0.2139953512 + 0.2727096657 + -0.0724852429 + 0.3582137620 + 1.7977399456 + 0.1432348517 + -0.3700638038 + -0.1131882071 + 0.7512306579 + -0.2442140268 + 0.0910882978 + -0.3028214768 + -0.3974134423 + -0.2455675359 + -0.0224405604 + -0.0837671441 + -0.4956235708 + 0.1557905046 + 0.7495407606 + 1.0030791749 + -0.6047416951 + -0.2904348501 + -0.3029756160 + -0.1251983288 + -0.7774151796 + -0.4875755968 + 0.5406174772 + -0.2808059467 + 0.2461965044 + -0.6667891047 + 0.1772128388 + -0.6763929477 + -0.7031759565 + -0.7752011142 + 1.1532240581 + 0.4192303476 + -0.5260122720 + -1.0010130534 + 0.2974350793 + -0.4970948994 + 0.2074328692 + 0.2224272941 + -1.7392512603 + 1.0937684972 + 0.9733896235 + -0.7304890339 + -0.1780944542 + -0.5265675318 + 0.7532799445 + 0.0355767364 + -0.6044117672 + 0.1123978931 + -0.9405665968 + 0.3512827251 + 0.1197452512 + 0.3064911974 + -1.1592443371 + -0.0269834400 + 0.0127007173 + -0.0151721399 + 0.0560803095 + -0.0083609515 + 0.0463327175 + 0.0500507039 + -0.0714205670 + 0.0106361196 + 0.0583413559 + 0.0081077034 + 0.0538817171 + -0.0808442790 + 0.0097766997 + -0.0256810332 + -0.0152180452 diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/weights.013.data b/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/weights.013.data new file mode 100644 index 0000000000..7804268306 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/weights.013.data @@ -0,0 +1,586 @@ + 0.2622480046 + 0.3772968669 + -0.3177138957 + -0.1430940340 + 0.4475086935 + -0.2703904751 + -0.5455349587 + 0.2951479954 + -0.1188402626 + 0.4760003277 + 0.2109089488 + 0.0560611924 + 0.3276329271 + -0.3565069236 + 0.3165510609 + 0.0549922036 + 0.3877304914 + 0.2517946746 + 0.6019276502 + -0.1449039967 + 0.3731444205 + 0.5965636493 + 0.0225099311 + 0.2844682921 + 0.4984972929 + 0.1296931419 + 0.5401007247 + 0.1282119630 + 0.1291163261 + 0.0127311423 + 0.2793033871 + -0.6223884072 + -0.5331019529 + -0.5799893701 + -0.2273289954 + -0.2820728745 + -0.1735551678 + 0.0451502118 + 0.3856472174 + 0.1952310048 + -0.2132785610 + 0.3956457652 + 0.5116581693 + 0.0906223580 + 0.4814588614 + 0.3532274801 + -0.1605286046 + 0.4746540441 + 0.1146404215 + 0.3797968601 + 0.1077361287 + 0.4315341075 + -0.5082402702 + -0.3222120690 + -0.4820963490 + -0.2713238810 + -0.2741629823 + 0.4197043006 + 0.2122642481 + -0.3581591548 + -0.0854106415 + 0.1085467479 + -0.3008488363 + -0.3624053704 + 0.4780253639 + 0.4808070859 + 0.1776292786 + -0.5409607279 + 0.1977919403 + 0.3491452385 + 0.4805138299 + -0.3732921053 + 0.3694664990 + -0.3980377720 + 0.4892839947 + 0.0129908239 + 0.0435532328 + -0.1719491062 + -0.2150029401 + -0.1586079745 + -0.2766061215 + 0.2809435471 + -0.4165977887 + -0.6451366857 + -0.5507396693 + 0.4514832691 + -0.1693414265 + -0.1239218398 + 0.5207181552 + 0.5116133883 + 0.4919066413 + 0.1043499157 + 0.1868601736 + 0.4252331403 + 0.5508182135 + 0.1926470600 + 0.0455469025 + 0.1297416379 + 0.2159839468 + 0.1235535873 + -0.4608004307 + -0.0956756392 + 0.3406294941 + 0.4666495129 + 0.3569736565 + 0.1447886663 + 0.1831929092 + -0.2136338863 + 0.0937218874 + -0.3343830236 + 0.5251748237 + 0.1840466021 + 0.5026380464 + 0.1663494808 + -0.2189801806 + 0.1910548069 + 0.2872028315 + 0.0680300930 + -0.2257359897 + -0.6217430977 + -0.0268087452 + 0.1828876922 + -0.1634657422 + -0.4074805568 + 0.5139859620 + 0.4870668707 + 0.1894748153 + -0.3578186784 + -0.0451701731 + 0.3960327136 + 0.4607574656 + 0.0942108651 + -0.3377216425 + 0.3720752317 + -0.0845832137 + -0.4536153644 + -0.3701135894 + 0.3388183889 + 0.4792513642 + -0.4372520152 + -0.4350021862 + -0.2634508506 + 0.0999633944 + 0.2398628561 + -0.0918610498 + -0.4663278475 + 0.3194627863 + 0.0604846167 + -0.1045157232 + 0.3542595301 + -0.4892622833 + 0.1201423107 + -0.5223148094 + -0.6636751127 + 0.4785829886 + -0.3137820551 + -0.3181368939 + 0.3568005049 + -0.2745825638 + 0.3717323002 + 0.0748894727 + 0.4263634474 + 0.4426994167 + 0.1538354053 + 0.0098799571 + 0.5999410954 + -0.1103993046 + 0.4247387483 + -0.0101057594 + 0.3434165885 + 0.0081984820 + -0.1790544047 + -0.2289130395 + -0.4329952942 + 0.1216132628 + -0.4337639727 + 0.6387716255 + -0.5077872815 + 0.2778038931 + 0.1728639016 + -0.2694527960 + 0.3036243033 + -0.3227313764 + -0.0293019565 + -0.0951837529 + 0.6016891950 + 0.0377479657 + 0.6084847971 + 0.5439562063 + -0.4161928146 + -0.1379927590 + -0.1665278732 + -0.5316319141 + -0.5337374104 + 0.0970823560 + -0.2263712111 + 0.0415346621 + 0.3797144902 + 0.1813201489 + 0.1849676570 + 0.1037173826 + -0.4111664803 + -0.0432624940 + -0.0868173298 + 0.3767478948 + 0.2666773669 + 0.0196158316 + -0.3837298256 + 0.2405432062 + 0.2022932441 + -0.0063931576 + 0.2132609742 + 0.0750917882 + -0.1899834322 + -0.3576215470 + -0.0249872943 + 0.5045637168 + -0.0733883982 + 0.5582868122 + -0.2429722068 + 0.3822516881 + -0.1410411122 + 0.2101018049 + -0.4918425029 + 0.2786833105 + -0.0408499835 + 0.4822981527 + 0.5212516797 + -0.2385250193 + -0.3164622493 + 0.2577011088 + -0.1839966042 + 0.1244947952 + 0.2417355502 + 0.4811553744 + 0.3987491458 + 0.5194305026 + -0.3713005327 + 0.5129513861 + 0.1212042148 + 0.6443489141 + -0.2554725041 + -0.4081784763 + 0.0893992717 + 0.4487877721 + 0.2077775486 + 0.6089556950 + -0.1849349884 + 0.3778414323 + -0.3603099995 + -0.1300642925 + -0.5098766053 + 0.0066286262 + -0.5408234897 + 0.5584795942 + 0.5901869650 + -0.5519584702 + -0.1119500883 + 0.5166948461 + -0.4247041502 + -0.3201710783 + 0.2663981873 + 0.0024264075 + -0.6467478846 + 0.1345606603 + -0.4826750017 + 0.5989795241 + -0.4284541003 + 0.1890081498 + -0.2398065727 + -0.4270950433 + 0.3784024939 + -0.2331554578 + -0.2240256211 + 0.0669845342 + -0.2413902745 + -0.2552012063 + -0.4060716717 + 0.1094886253 + -0.0816695371 + -0.0179931873 + 0.0696451016 + -0.3036118204 + -0.0253321483 + 0.3618547577 + 0.0456625413 + 0.5678940929 + 0.2721131777 + -0.3090744803 + -0.3974677657 + -0.4243116366 + 0.5321046427 + 0.6528719280 + 0.5704290665 + 0.1090018008 + 0.3139504750 + -0.4190118278 + 0.4199826164 + -0.4480492760 + 0.2373026642 + 0.4099243111 + 0.6004723083 + 0.2962801296 + 0.1064073214 + -0.0263980299 + 0.0559722657 + -0.4666146293 + -0.1345294481 + 0.9083498839 + 0.2248065042 + -0.5518906589 + -0.2911164014 + -0.0607086474 + 0.0581140725 + -0.3638806745 + -0.8264081866 + 0.9655287544 + 0.6092545165 + -0.4086593662 + -0.5444106253 + 0.0878524750 + 0.6275480915 + 0.2587571399 + -0.5463010181 + -0.3569649320 + -0.5516856132 + 0.0447336300 + -0.9829737225 + 0.8340137909 + -0.1689734960 + 0.5396367055 + 0.2695417098 + 0.5340324152 + 0.4445621923 + -0.2696015698 + 0.0853600543 + -0.1683563317 + 0.5261911992 + 0.6689251378 + -0.6160961866 + 0.4205774957 + 0.3837924675 + -0.4680022327 + -0.5944040627 + -0.0766765071 + 0.4002416703 + 0.2725457385 + 0.6535719312 + -0.3480021574 + 0.0754845557 + -0.6212154511 + -0.5319384829 + -0.3953602042 + 0.4714597963 + -0.6166811081 + -0.5974248457 + -0.3171907742 + 0.3838692397 + -0.2143347582 + 0.1135634940 + 0.3300025601 + -0.7163381327 + 0.0016326761 + -0.5460755970 + -0.1181646866 + 0.3452516186 + -0.5706538153 + -0.4727689119 + -0.4279990639 + -0.0892365832 + -0.4648472689 + -0.1317020681 + -0.5582734445 + 0.1178104828 + 0.3226527633 + 0.1638471227 + 0.4061841257 + 0.2128928219 + -0.5191354461 + 0.6122706159 + 0.6534559897 + 0.3008279223 + 0.0894666941 + 0.0037225119 + 0.0379642960 + -0.2374559938 + 0.5842311911 + -0.3403186744 + -0.0224119363 + 0.5836905449 + -0.6217506908 + 0.1195052308 + 0.2558584638 + -0.0270678412 + 0.3745881482 + -0.3362246813 + 0.0617936488 + -0.4861024946 + 0.6974048797 + 0.1581128074 + -0.2450797614 + -0.1789355827 + -0.0333730699 + 0.2767995486 + -0.4494824037 + 0.4359639490 + 0.3207480583 + 0.3830396744 + 0.6033288962 + -0.4830848079 + 0.2367302395 + -0.6643392709 + 0.5732467474 + 0.5476265532 + -0.4468638546 + -0.4207129328 + -0.6439377306 + -0.4223232436 + 0.3477358520 + 0.6845914303 + 0.5072344082 + -0.7689279425 + -0.0115648393 + -0.5863598712 + -0.0150387224 + 0.0651878722 + 0.0532211980 + -0.4906931324 + 0.1047687924 + -0.3884660836 + 0.0459869334 + 0.1521486840 + 0.7606120240 + -0.7711249966 + 0.1518266459 + 0.5121125418 + -0.6824763050 + -0.2695367961 + -0.1973850670 + -0.4266307448 + 0.0448638871 + -0.1606991044 + -0.0725613310 + 0.0939706235 + 0.1629995571 + -0.4517864775 + 0.7138160373 + 0.5202891125 + -0.1034995972 + 0.8583933444 + 0.5284118005 + -0.6807668334 + 0.6226479702 + -0.0422848215 + 0.5457326873 + 0.6350364608 + -0.8869089720 + -0.4863861656 + 0.4687097762 + -0.2635101836 + -0.0817178656 + -0.1139865794 + 0.2636787139 + -0.4625299507 + 0.5691835082 + 0.2842881988 + -0.2863314701 + 0.2093336990 + -0.2398855572 + 0.4608953915 + 0.5171168410 + -0.5934956139 + 0.2633299942 + 0.1401480238 + -0.4063225847 + -0.3053448752 + -0.5567382645 + 0.0644814419 + -0.6077125443 + -0.1885061579 + -0.1261426227 + 0.3928764738 + 0.7887048478 + 0.5705094562 + -0.2378696627 + -0.4814382410 + -0.0992002242 + 0.0335077016 + 0.4322699114 + -0.5199179265 + -0.5153168260 + -0.4709851888 + 0.3616401997 + -0.1739346615 + -0.4253127383 + 0.2879467100 + -0.0309020820 + 0.2178190125 + -0.4495708125 + -0.5148377803 + -0.4007097981 + 0.3410576437 + 0.6192216669 + 0.3961265535 + 0.1259752344 + -0.6692020679 + 0.1012739660 + 0.1529106869 + -0.3438203869 + -0.5019294887 + -0.0555910399 + -0.3030253250 + 0.5529737685 + 0.0535190918 + 0.1298603819 + 0.6046444090 + 0.2878135862 + 0.6903958330 + 0.5617690202 + -0.6142754639 + -0.7112343678 + -0.4487288800 + -0.6209940475 + -0.5870706738 + -0.0530329056 + 0.6928212995 + -0.2924977337 + 0.4422978375 + 0.3819743958 + 0.4780324522 + 0.1921009524 + 0.5790474320 + -0.5078503124 + -0.1372888534 + 0.4200662332 + -0.6930072650 + 0.6732913696 + 0.3177341948 + -0.3431594918 + -0.5633849879 + 0.4420470776 + 0.2541076124 + 0.5611278535 + 0.5799387547 + -0.7674554000 + 0.5718980283 + 0.5239956022 + -0.0396365486 + 0.4928499148 + -0.5141395602 + -0.3074561300 + -0.0273110113 + 0.3529055153 + 0.6685223219 + 0.4661358014 + -1.4521894724 + -1.4043335901 + -1.5500282421 + -1.5654023502 + 1.2205875208 + -1.4094775463 + 0.7548527845 + -0.8811973379 + -0.6024502276 + -0.5295789015 + 1.5880081349 + 1.6530435976 + 1.0752995421 + 0.9089455472 + -0.3150980581 + -0.0007872718 + 0.0594941697 + 0.0166159113 + -0.0282817643 + -0.0087149882 + 0.0031791449 + 0.0108010753 + -0.0341342425 + -0.0150019107 + -0.0017539250 + 0.0047034281 + -0.0615587714 + 0.0306367974 + -0.0103952892 + -0.0123639406 + 0.0500429123 diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/weights.079.data b/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/weights.079.data new file mode 100644 index 0000000000..308b87d317 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/weights.079.data @@ -0,0 +1,691 @@ + 0.4948617706 + -0.7510282575 + -0.1163830414 + 0.1642897733 + 0.1199996163 + 0.4203353645 + 0.0298248089 + -0.0002499647 + 0.7998311191 + -0.8743385941 + 0.2665277495 + 0.2984817922 + -0.2861621701 + 0.1429384090 + -0.0548640686 + 0.1916042816 + 0.0671843203 + 0.5744511151 + -0.1108933228 + -0.2764783107 + -0.1898879322 + -0.6822578224 + -0.2552146640 + 0.2041003177 + -0.1658805245 + -0.3129704355 + -0.8871519823 + -0.0237614185 + 0.0235550854 + -0.0763295509 + -0.1376639296 + 0.0457711030 + -0.5401883376 + 0.5222926708 + -0.4462901518 + -0.0950605935 + -0.3845720263 + -0.1374206993 + 0.4237355466 + 0.4660265125 + -0.0502534413 + 0.2889988181 + 0.3657707878 + 0.1845379847 + 0.5710085740 + -0.0847955730 + -0.1957993564 + 0.2176412516 + 0.4781811672 + 0.2547577233 + -0.1747616012 + -0.1878017403 + -0.4061069868 + -0.0635425244 + 0.3023690608 + -0.3202983021 + -0.2000864918 + -0.1909768776 + -0.1046435155 + 0.0387912717 + -0.3478447487 + 0.3215353497 + -0.2162057760 + 0.2508588272 + -0.3443057558 + 0.4141603903 + -0.4258174666 + -0.4506948361 + 0.1226920397 + -0.3044614852 + 0.1384014928 + -0.2420432787 + 0.1507450316 + -0.3894869280 + 0.5097159912 + -0.2449717538 + -0.3244496693 + 0.2126182272 + -0.5033101884 + -0.1429630094 + -0.4000613488 + 0.2605042768 + -0.2853163988 + -0.0966094812 + 0.4581910682 + -0.3048708785 + -0.0567194705 + -0.3552161695 + 0.4562455269 + -0.1162786364 + 0.2079709927 + -0.2133097319 + 0.1046360361 + 0.3875179273 + 0.1300516241 + -0.1101777217 + 0.0251852076 + 0.1843654168 + -0.1950431016 + -0.4250156932 + 0.1040322275 + -0.4331866397 + -0.6584255532 + 0.2623507861 + 0.3399487696 + 0.3247172651 + -0.0524347619 + -0.4441698849 + 0.0432900910 + -0.1282312298 + -0.2601375399 + 0.4099201016 + -0.0164215644 + -0.4383337911 + 0.4335362099 + -0.0710817800 + 0.8109134279 + -0.2282004694 + 0.0696160687 + -0.0016546035 + -0.4046695904 + -0.4556865934 + -0.0272393654 + 0.0962059550 + 0.4621775574 + -0.3300805812 + -0.0965967693 + -0.1952726645 + 0.1362048331 + 0.1725540807 + -0.1435400963 + -0.0410001530 + -0.1595844843 + -0.1150086851 + -0.3232686542 + 0.3612862937 + -0.0882570794 + -0.0806301094 + -0.7223578841 + 0.1739221839 + 0.3554303322 + 0.3995192940 + 0.1271987138 + -0.4189461636 + 0.5108524790 + 0.3150409181 + 0.3255763719 + 0.4124680771 + -0.0443346626 + 0.4494451442 + 0.2697213027 + 0.1372300288 + -0.5264505452 + -0.1068236364 + -0.3466572680 + -0.1341806166 + 0.0379958871 + -0.2353618590 + 0.5326108994 + 0.4137029720 + 0.3713091283 + 0.2007999088 + 0.0198277304 + -0.1242285519 + -0.0449343046 + -0.4741509307 + -0.0497817649 + -0.2198209601 + -0.3357273714 + 0.4955444031 + 0.1641262602 + 0.3563405832 + -0.3071657926 + 0.3242542335 + -0.3720489238 + 0.4431768402 + -0.2597638823 + -0.1203109170 + -0.4761327840 + 0.5377009485 + -0.2994480182 + 0.3100588427 + 0.4836036311 + 0.1261727685 + 0.4041482958 + 0.0947416440 + 0.0024202309 + 0.0148660919 + -0.2677385742 + 0.3658830591 + 0.0838490892 + 0.3812596128 + 0.0865267508 + -0.3797166325 + 0.4300059240 + -0.2554105438 + 0.3895450727 + 0.2695683789 + -0.1964006911 + 0.0724693346 + 0.0958422727 + 0.1208558030 + 0.1734458566 + 0.0084705768 + 0.6768486119 + -0.2341226464 + -0.4338680623 + 0.0763990079 + 0.1707876728 + -0.1701890146 + 0.3168759723 + -0.2442435135 + -0.3429254282 + 0.1925882861 + -0.3472558182 + 0.3069695070 + 0.4525771361 + 0.0853178786 + 0.2761169679 + 0.0585775916 + 0.6475806081 + 0.0102035429 + -0.4500125658 + 0.0437904337 + -0.2952499767 + -0.2220000236 + -0.2244547951 + -0.3688547491 + -0.5636078684 + -0.2157263338 + 0.2719545463 + 0.1878304295 + -0.1748849399 + 0.0050318247 + 0.5853416379 + 0.3518536864 + -0.3578397200 + -0.3430944265 + -0.3805568595 + 0.2530950905 + 0.3564345449 + 0.2048483370 + 0.0064741164 + 0.1746328321 + -0.3458152640 + 0.1922570929 + 0.0413620234 + -0.3614034123 + 0.2241440001 + -0.1210831745 + -0.0327662233 + -0.2847513562 + 0.1604277842 + -0.5167377493 + 0.0153296961 + 0.3148988529 + 0.5736628783 + -0.6814911230 + 0.1129802678 + -0.1117165151 + 0.5929663393 + -0.2457250673 + 0.3709525969 + 0.1125462618 + 0.2142113009 + 0.3541658568 + -0.8143834164 + -0.1478121739 + 0.2928016052 + -0.3056777510 + -0.3665154810 + -0.1455677049 + 0.1549459857 + -0.3842639079 + -0.6501893859 + -0.1026434422 + -0.4039354690 + 0.4931028404 + -0.3567348638 + -0.3315403863 + -0.3972839952 + -0.0466044643 + 0.2614458440 + 0.2600058933 + -0.0220355235 + -0.2713816887 + -0.3260867296 + -0.0301549900 + 0.2226030988 + 0.5344799567 + -0.4964287849 + -0.2044439641 + -0.0586322756 + -0.0503612916 + 0.1699311537 + -0.1587635965 + 0.1906723108 + 0.2421899187 + 0.0249258324 + -0.3045652825 + -0.6611227012 + -0.2068448444 + 0.1915284662 + 0.1873516682 + 0.1898609864 + -0.2978556022 + -0.3669748633 + 0.1489500515 + -0.1152939101 + -0.1346332550 + -0.3254886756 + 0.1128864540 + 0.4481121204 + 0.1536953244 + 0.4977471239 + -0.5322665905 + -0.1145737438 + -0.0821494710 + 0.3732942535 + -0.0517854969 + 0.1138839007 + 0.5881244783 + 0.2703349492 + 0.3900053444 + -0.3475096729 + -0.0115557910 + -0.0080436010 + 0.5370866935 + -0.4671122923 + 0.2109121668 + 0.0704988328 + 0.4644701987 + -0.6737160487 + -0.3054464097 + 0.2298717122 + 0.1555919303 + 0.4432999790 + -0.2935710551 + 0.0112103223 + -0.1196734729 + 0.0970124908 + 0.0266565940 + -0.3854612976 + 0.0110600769 + 0.1655759780 + 0.3444160909 + -0.0993138720 + 0.2681487064 + 0.4176000898 + 0.1149060968 + -0.3582170638 + 0.0362523548 + 0.1836024085 + 0.2282003809 + 0.2686254009 + 0.3199361062 + -0.4172915297 + -0.1360069872 + 0.4036898497 + -0.2888257880 + -0.1427697599 + 0.2819589753 + 0.2923216674 + 0.0375401146 + 0.0103240958 + -0.1912016921 + 0.6538776096 + -0.0606247324 + 0.6957203992 + 0.5099985510 + 0.2541180005 + 0.7898579597 + 0.4571119032 + -0.0387714618 + -0.3829157719 + -0.3273192954 + -0.2361374555 + -0.6939214053 + -0.5336046465 + -0.0451935181 + 0.3148620011 + -0.3004277106 + 0.3825214305 + 0.2482813358 + -0.0665499276 + 0.3483600918 + -0.5050924579 + 0.3301376855 + 0.2591564608 + 0.0951636290 + -0.1805345574 + -0.5423749822 + -0.5426949749 + 0.0791892713 + -0.4277600883 + -0.0895485739 + 0.2805165434 + -0.2743837154 + -0.2289416461 + 0.2602425305 + -0.1232328751 + -0.0139457721 + -0.3215028972 + -0.3502197000 + -0.6766170218 + -0.0880278905 + -0.5911728749 + 1.5575348257 + 0.0375622704 + -0.0731888184 + -0.7635803446 + -0.1439026184 + -0.7850626229 + 0.6766854834 + -0.9778136888 + -0.8363129873 + 0.1560131941 + -0.1990472401 + -0.6164008721 + -0.1396620572 + -1.3417724941 + -0.3514734068 + -0.1032392252 + 0.7760616881 + -0.7327837756 + 0.0599402128 + -1.1260825498 + -0.2346102103 + 0.9493653085 + 0.2060913457 + -1.3368573053 + 0.4945503632 + -1.4078752313 + 1.0114454980 + 1.4271996533 + -0.5071056721 + -0.0032065961 + -0.2953995722 + -0.4111449166 + 0.4778621485 + 0.2890967826 + -0.3692364154 + 0.3673291128 + 0.1184820663 + -0.0518338315 + -0.3608413433 + -0.1429997567 + 0.2769671617 + -0.8126036773 + -0.3652237192 + -0.0200406362 + 0.2102048105 + 0.7731598999 + 0.7017409617 + 0.0505362671 + 0.1002774211 + -0.2316125682 + -0.3301795833 + -0.4666127512 + -0.0478112985 + 0.4810601517 + -0.0284861260 + -0.7269611754 + 0.2312601048 + 0.2367062398 + 0.2166270103 + 1.5081273915 + -0.7343356359 + -0.5646058961 + 0.2418325337 + 0.0674370382 + -0.2607249716 + -0.1688206690 + 0.5581328667 + 0.6725284394 + -0.8501187133 + 0.5328953209 + 1.0135782625 + 0.5564050702 + -0.3897593006 + 0.2751351831 + 0.1339706582 + 0.5198642319 + -0.6070585023 + 0.5855087648 + -0.6159522365 + 0.8077885931 + -0.4014867657 + -0.7615786903 + 0.0203988430 + -0.0308768518 + -0.8214323295 + -0.3308472730 + 0.7663864305 + 0.6771834072 + -0.7278888470 + -0.4198908231 + 0.2903504753 + 0.1644594143 + -0.2772005848 + -0.5200989136 + 0.3751080417 + -0.1566364362 + 0.0965842067 + -0.2969389180 + -0.1730192113 + -0.2209597653 + -0.1738357819 + 0.5529669871 + -0.1911693719 + -0.6199186476 + -1.1283174184 + 0.4959479655 + -0.4547092865 + 0.7475854695 + -0.1115306685 + 0.4751948720 + -0.7046333616 + 0.6478448253 + 0.0257260564 + -0.0480342984 + 0.7822285362 + -0.2440015018 + 0.5837054956 + 0.1521629454 + -0.0489170751 + 0.0734859588 + 0.4993065938 + -0.2006720868 + -0.4011251454 + 0.5690789461 + -0.7504688133 + -0.4374087287 + 0.7346671258 + 0.2395949856 + -0.8649277799 + -0.2406877847 + -0.2592835746 + -0.2622597810 + -0.7650728794 + -0.4037077242 + -0.9651518818 + 0.8389453468 + 0.2682715053 + -0.3153905016 + -0.4344197070 + -0.7440861486 + 0.0161081398 + 0.2881273370 + 0.4059836898 + -0.1553403048 + 0.3236551303 + -0.9169864884 + -0.2111054297 + -0.6809172465 + -0.5476680488 + 0.4481210778 + -0.6565401615 + -1.1955780247 + 0.5085979056 + -0.4321217641 + -0.4558213366 + 0.3315128521 + 0.1637687437 + 0.7416984317 + 0.0803069698 + 0.5723899622 + 0.1275922274 + -0.8999214453 + 0.0980819284 + 0.5140452188 + -0.6148781314 + 0.6227778763 + 1.0305756672 + -0.5536866536 + 0.4135152613 + -0.1552092432 + -0.8644499445 + 0.0239824124 + 0.5282145283 + -1.0052686836 + -0.3700371891 + -1.2456833202 + 0.7713001263 + -0.5705515214 + 0.2514131272 + -0.6490792577 + -0.5614310162 + -0.4033243361 + -0.4576679068 + 0.8979990892 + -0.3914761433 + 0.7200415386 + -0.5415022471 + 0.1948864745 + -0.2227835166 + -0.0249555558 + -0.6699653561 + 0.1829766881 + 0.5760922830 + -0.6514480319 + -0.9313973495 + 0.0467228575 + 0.4520339581 + -0.1311357715 + 0.9034333838 + 0.0329172212 + 0.1628939917 + 0.3111196206 + -0.8195156076 + 0.1966745023 + 0.2748732046 + -0.6057738809 + -0.4197968590 + -0.3340765010 + -0.3628214704 + -0.3181833352 + -0.7887555463 + -0.1836892039 + -0.4812415929 + 0.2243662222 + -0.2456064856 + -0.5443119557 + 0.4883663523 + -0.2693401163 + 0.4412653956 + 0.0613526185 + 0.1179101672 + -0.4081704741 + 0.1284987750 + 0.4579303498 + -0.8141145160 + 0.4285669810 + 0.3769689757 + -0.6773833986 + -0.7798666883 + -0.5704584424 + 0.0443942701 + 0.8225793563 + 0.8592855966 + 0.1024153137 + -0.6873279686 + -0.3912555071 + -0.4357374664 + 0.1176526149 + 0.2340636685 + -0.1877791037 + 0.3525548833 + 0.0582883678 + -0.1154519814 + -0.1183320677 + 0.3603069583 + -0.3169581666 + 0.5543500544 + -0.1917497395 + -0.5045539801 + -0.3426825617 + 0.0914117020 + 0.0500879092 + 0.8386396097 + 0.4387143533 + 0.7884045949 + -1.3003360796 + -1.0562625592 + 0.5405341678 + 1.2351222313 + 0.2500792492 + -0.7315061803 + 1.2412182207 + 1.4049004769 + -1.5266637672 + -1.2183972770 + -1.2757726683 + -0.7264571618 + -1.1690389675 + 0.0498573091 + -0.1323210289 + -0.1290652312 + -0.1143207110 + 0.0245430284 + 0.1584203165 + 0.0091087634 + -0.1893532641 + -0.2115236827 + -0.0720171815 + 0.0738951532 + -0.0050945213 + -0.0819934729 + -0.1066408236 + -0.2004344614 + 0.1683571949 diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/weightse.008.data b/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/weightse.008.data new file mode 100644 index 0000000000..89cda5c4ca --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/weightse.008.data @@ -0,0 +1,1066 @@ + -0.1786159882 + 0.0895403578 + -0.0101191249 + 0.0891244528 + -0.0561284490 + -0.0392601377 + 0.1463304272 + 0.1781614465 + 0.0349586125 + -0.0066972090 + 0.0827138435 + 0.0626329624 + 0.1776252515 + 0.0695723538 + -0.1698986001 + -0.1254399146 + 0.1050047371 + 0.0369243333 + 0.0245560528 + -0.0144859988 + -0.0223032418 + 0.0179282309 + 0.0375269128 + 0.0346246393 + 0.0696802440 + 0.0432164023 + 0.0019890885 + 0.0264493912 + 0.0343384178 + 0.0361898363 + -0.1090771638 + -0.0072715257 + 0.1063755086 + -0.2283523029 + -0.0629366832 + 0.0533389180 + 0.0122095634 + -0.0198547205 + 0.0196343992 + -0.0405042792 + 0.0571488731 + 0.1122620096 + 0.0238847186 + -0.0655674416 + -0.0601273205 + 0.0092329467 + 0.3358469770 + -0.2205097152 + -0.4076075749 + -0.1853732706 + 0.2358094354 + -0.5868170775 + 0.2046050932 + -0.0064476579 + 0.2364960618 + -0.3345997785 + -0.2104499946 + 0.1531395623 + -0.4344525010 + -0.4793100292 + -0.1764427401 + 0.0918861005 + -0.0166615020 + 0.0801543724 + -0.0626904950 + -0.0401202492 + 0.1434759459 + 0.1836934198 + 0.0393452644 + -0.0101642075 + 0.0772835089 + 0.0659507048 + 0.1768175377 + 0.0646395571 + -0.1534280610 + -0.1801933545 + 0.0928365721 + -0.0202795923 + 0.0696100589 + -0.0642239489 + -0.0438432071 + 0.1404249540 + 0.1922167395 + 0.0477161829 + -0.0132306515 + 0.0704195294 + 0.0688727364 + 0.1734844162 + 0.0564570663 + -0.1375115994 + -0.1810754616 + 0.0976403550 + -0.0234629932 + 0.0603639783 + -0.0692090838 + -0.0450225279 + 0.1368501921 + 0.1957257710 + 0.0550884232 + -0.0154274261 + 0.0658977974 + 0.0743012695 + 0.1697901819 + 0.0520466082 + -0.1197399865 + -0.1089832309 + -0.0053830415 + 0.0942790010 + -0.2090819712 + -0.0814721373 + 0.0379047514 + 0.0094825297 + -0.0101866510 + 0.0130186902 + -0.0596624440 + 0.0551862969 + 0.1068940297 + 0.0426121294 + -0.0445407147 + -0.0445858364 + -0.1806308831 + 0.0975695131 + -0.0299937947 + 0.0502142463 + -0.0742325382 + -0.0473322061 + 0.1331120390 + 0.2040078714 + 0.0587290842 + -0.0183106898 + 0.0615296954 + 0.0756430525 + 0.1627925241 + 0.0473592944 + -0.1059293279 + -0.1189596548 + 0.1099389800 + 0.0342974258 + -0.0212189120 + -0.0045521541 + -0.0190960718 + 0.0108242975 + 0.0425910181 + 0.0578818973 + 0.0682901002 + 0.0267887880 + 0.0125679998 + -0.0148790036 + 0.0014534181 + 0.0435738344 + 0.0160981976 + 0.3549796225 + -0.2015550661 + -0.3028812179 + -0.1770482360 + 0.1932228985 + -0.5046818191 + 0.2238231439 + 0.0116787710 + 0.1439643700 + -0.3552811968 + -0.2064630189 + 0.2122391716 + -0.3543003210 + -0.3412760399 + -0.1827006014 + 0.1022740952 + -0.0328423728 + 0.0393657020 + -0.0792937996 + -0.0485485713 + 0.1301975356 + 0.2099809305 + 0.0653910349 + -0.0206411516 + 0.0551840452 + 0.0789238135 + 0.1592475941 + 0.0412699109 + -0.0900727611 + -0.1105997719 + -0.0063521052 + 0.0881817354 + -0.1954803204 + -0.0930656990 + 0.0252652916 + 0.0068511005 + -0.0049427064 + 0.0097332659 + -0.0721854322 + 0.0519364194 + 0.1041686207 + 0.0540775160 + -0.0324236679 + -0.0299501996 + -0.1134081795 + 0.1099937992 + 0.0309713689 + -0.0497517580 + 0.0048131022 + -0.0172572471 + 0.0084856421 + 0.0444292743 + 0.0745444588 + 0.0654410882 + 0.0156019869 + 0.0140682286 + -0.0434297227 + -0.0181707651 + 0.0450694061 + -0.1115898825 + -0.0051566606 + 0.0813897725 + -0.1777844229 + -0.1080608745 + 0.0089653540 + 0.0049173329 + 0.0071098862 + 0.0058817237 + -0.0865521551 + 0.0534613994 + 0.1003790557 + 0.0695100174 + -0.0141220605 + -0.0067876768 + 0.0152318560 + 0.3672036147 + -0.1781106478 + -0.2104002829 + -0.1688060835 + 0.1461859904 + -0.4433757669 + 0.2461300699 + 0.0293929734 + 0.0670989250 + -0.3744344102 + -0.1872968495 + 0.2624042378 + -0.2853474479 + -0.2046821690 + -0.1101860184 + 0.1114495544 + 0.0227221322 + -0.0783836769 + 0.0128490460 + -0.0121968649 + 0.0064902394 + 0.0435610369 + 0.0887451567 + 0.0610799091 + 0.0018725581 + 0.0203203270 + -0.0678032202 + -0.0371049206 + 0.0389251739 + -0.1127103923 + -0.0034591085 + 0.0723335594 + -0.1634427048 + -0.1279629429 + -0.0059325147 + -0.0011599388 + 0.0166990722 + 0.0015006579 + -0.1028612574 + 0.0514077304 + 0.0964011814 + 0.0851795491 + 0.0005753033 + 0.0160227485 + 0.0112369952 + 0.3814011405 + -0.1409258269 + -0.1156790942 + -0.1636693858 + 0.0967018476 + -0.3855885989 + 0.2729473508 + 0.0505612176 + -0.0108500611 + -0.3920330455 + -0.1606818116 + 0.3105901326 + -0.2090963987 + -0.0546653607 + -0.0993330038 + 0.1106271627 + 0.0146420752 + -0.1159678100 + 0.0298609908 + -0.0034151495 + 0.0087676781 + 0.0367852764 + 0.1067764211 + 0.0542281995 + -0.0110125711 + 0.0224270572 + -0.1029507557 + -0.0558916602 + 0.0207909673 + -0.1124779961 + 0.0014269398 + 0.0690628517 + -0.1492802503 + -0.1449026996 + -0.0191726705 + -0.0045378422 + 0.0306770484 + -0.0020332194 + -0.1150582627 + 0.0504285514 + 0.0952189045 + 0.0987337490 + 0.0119614131 + 0.0416178775 + -0.0891118991 + 0.1072771430 + 0.0026576400 + -0.1439756820 + 0.0452948022 + 0.0043398372 + 0.0137164081 + 0.0294144297 + 0.1243134852 + 0.0512923021 + -0.0259877455 + 0.0204176073 + -0.1306478376 + -0.0738432355 + -0.0053180803 + 0.0050480334 + 0.3915808008 + -0.0959478255 + -0.0398954980 + -0.1598231725 + 0.0485557773 + -0.3440299217 + 0.2962012193 + 0.0676851123 + -0.0633137643 + -0.4026255134 + -0.1287792691 + 0.3463508662 + -0.1424928075 + 0.0802213543 + -0.0068109062 + 0.3958786025 + -0.0374420160 + 0.0418124196 + -0.1554313838 + 0.0028299293 + -0.3084851286 + 0.3202609913 + 0.0794447471 + -0.1041195444 + -0.4068308569 + -0.0939395829 + 0.3774051997 + -0.0748442022 + 0.2095715502 + -0.0714376806 + 0.1246652050 + -0.1944120288 + -0.0693325134 + 0.0541257043 + 0.0147504500 + 0.0099006849 + 0.4060133514 + 0.1094615910 + -0.0586819030 + -0.1093396705 + 0.1277359392 + -0.0292013382 + -0.0519907330 + 0.0513270287 + -0.0914119980 + 0.2744199102 + -0.2507509177 + -0.1491416106 + -0.0344821490 + 0.1486397325 + -0.0183364345 + 0.1390812188 + 0.0785307297 + 0.1183689885 + -0.1341836493 + -0.0176953002 + 0.0279472184 + -0.0561425188 + -0.1760683467 + -0.1207718310 + -0.0740671734 + 0.0562894254 + -0.0822033848 + -0.0749622045 + -0.0016756186 + 0.0584472010 + -0.0010753910 + -0.0025793714 + -0.1016382812 + 0.0484962862 + 0.0764090913 + 0.0362128703 + 0.1073668635 + -0.1029534691 + -0.1389332671 + 0.2224174237 + -0.1078651467 + -0.0876298371 + -0.0176550208 + 0.0679421337 + -0.0661549438 + 0.0310000827 + -0.0106024859 + -0.0205535887 + -0.1400739805 + -0.1550369382 + 0.0600302708 + -0.0012877806 + -0.0158298915 + -0.0649589423 + -0.0116160422 + 0.0713833923 + -0.1178270526 + -0.0759609077 + -0.0341212692 + 0.1116605304 + 0.0380723867 + -0.0703810710 + -0.0984062944 + 0.0782642368 + 0.0080875305 + 0.1002395212 + 0.0765200037 + -0.0507509959 + -0.0675296424 + 0.2914791495 + 0.6085138965 + 0.6808301678 + 0.0257079407 + 0.0116542859 + -0.1848907935 + 0.0462849849 + -0.1525389015 + -0.1111454370 + -0.0679845428 + -0.1163070909 + 0.1732364454 + 0.3540473460 + -0.0762736775 + -0.0029890113 + 0.1115675526 + -0.1307029017 + 0.0288080405 + 0.0474460539 + -0.0211359748 + 0.1056896715 + 0.3561211278 + 0.0588563610 + 0.0749371950 + -0.0543890021 + 0.0534546417 + -0.0103100590 + -0.0265824822 + -0.1404521551 + -0.0531099777 + 0.2450534716 + -0.1863149574 + -0.1405098378 + -0.0265506457 + 0.0563579620 + -0.0638142415 + 0.1679259445 + 0.0959702684 + 0.1262631919 + -0.1122692819 + 0.0806185697 + 0.0056416912 + -0.0491140158 + -0.1460056102 + -0.1410758098 + -0.0432589135 + 0.0827597381 + -0.1374139671 + -0.0077791033 + 0.0327964546 + -0.0073112406 + -0.0036319335 + 0.0158857409 + -0.0749221453 + 0.0355927035 + 0.1088548580 + 0.0374516933 + 0.0136003192 + -0.0705473804 + -0.1149480384 + 0.1838488988 + -0.0158096118 + -0.0456805174 + -0.0528755179 + 0.0314226224 + -0.0425061295 + 0.1161868437 + -0.0054972478 + 0.0552875808 + -0.0913055036 + -0.1730120837 + 0.0301327726 + -0.0563059213 + 0.0507928371 + -0.0894466642 + -0.0230431777 + 0.0858654495 + -0.2329380437 + -0.0532799277 + -0.0125576135 + 0.0735706602 + 0.0318528107 + -0.0455582342 + -0.0351129910 + 0.0628819340 + -0.0263570626 + 0.0454801746 + 0.0232462148 + -0.0383722826 + -0.0191032792 + 0.2262357285 + 0.6253327539 + 0.6169356583 + -0.0955923609 + 0.0756947932 + -0.2321932559 + 0.0499543953 + -0.1183324794 + 0.0134806817 + -0.0220388627 + -0.1887957973 + 0.0044575328 + 0.2258278953 + -0.0524713798 + -0.1130144387 + 0.3018715147 + -0.3701928955 + -0.0483513544 + -0.0223835734 + 0.1521243519 + -0.0771359570 + 0.2397872985 + 0.0666062302 + 0.1193136947 + -0.1635657423 + -0.0036475962 + -0.0314692719 + 0.0241764123 + -0.0750889816 + -0.1211821059 + -0.0915265946 + 0.0363291911 + -0.0679459944 + -0.1219715623 + -0.0769590924 + 0.0558000446 + 0.0326094884 + 0.0232546295 + -0.0714018280 + 0.0171602763 + 0.0848038291 + 0.0939757381 + 0.0972572447 + 0.0042315722 + -0.1507048542 + 0.2393973023 + -0.1660066943 + -0.0976926886 + 0.0040879294 + 0.0900173474 + -0.0644904441 + -0.0239623897 + -0.0106823255 + -0.0715908099 + -0.1566695503 + -0.1396462230 + 0.0812383067 + 0.0483006291 + -0.0850326781 + -0.0628541022 + -0.0083983259 + 0.0812962082 + -0.1007451948 + -0.0929585437 + -0.0185584866 + 0.1234711221 + 0.0423059525 + -0.0756048224 + -0.1008048095 + 0.0884219407 + 0.0277845953 + 0.0920197672 + 0.0641657290 + -0.0515850765 + -0.0634871614 + 0.2693638426 + 0.5956524774 + 0.6551171987 + 0.0466059254 + -0.0315245253 + -0.1679248795 + 0.0768691368 + -0.1236428878 + -0.1367914268 + -0.0849769151 + -0.0769816884 + 0.1695568088 + 0.3724913449 + -0.0112622866 + 0.0103754523 + 0.1041920529 + -0.1102917560 + 0.0484706738 + 0.0436893861 + -0.0202165310 + 0.1428150379 + 0.3333887015 + 0.0398421238 + 0.1181076864 + -0.0318531268 + 0.0228253007 + -0.0071575598 + -0.0218083164 + -0.2069676219 + -0.0487633834 + 0.2422388641 + -0.1786863342 + -0.1330483349 + -0.0233993141 + 0.0399998833 + -0.0754212649 + 0.1786440242 + 0.0964525033 + 0.1249990208 + -0.1093503729 + 0.0986716885 + -0.0006413310 + -0.0454060934 + -0.1391697099 + -0.1456740635 + -0.0392000666 + 0.0860070278 + -0.1438665567 + -0.0009366105 + 0.0346771363 + -0.0185786028 + -0.0038656233 + 0.0200036030 + -0.0695609584 + 0.0338274191 + 0.1165995597 + 0.0410773067 + -0.0068180086 + -0.0570988000 + -0.1058048373 + 0.1612173675 + 0.0160228666 + -0.0176575815 + -0.0639512565 + 0.0154898618 + -0.0190176589 + 0.1471725143 + -0.0005804642 + 0.0806875836 + -0.0625255817 + -0.1793981730 + 0.0262561966 + -0.0570734126 + 0.0440077676 + -0.1122840874 + -0.0259392306 + 0.1053711580 + -0.3244126475 + -0.0492991690 + 0.0249684812 + 0.0436671274 + 0.0301357343 + -0.0299068376 + 0.0183290525 + 0.0595511782 + -0.0401751990 + -0.0117195572 + -0.0463319754 + -0.0295104466 + 0.0330469282 + 0.1409796390 + 0.6253283745 + 0.5267135735 + -0.1928090978 + 0.0956089702 + -0.2657427749 + 0.0832330314 + -0.0552666944 + 0.1114133850 + 0.0030616152 + -0.2232181933 + -0.1602265529 + 0.1204340551 + 0.0420314543 + -0.1853590168 + 0.2553429450 + -0.3011666071 + -0.1031894260 + 0.0391305338 + 0.1345895592 + -0.0221635350 + -0.1037087457 + -0.0093843697 + -0.2046831988 + -0.1453381766 + -0.1044300537 + 0.1058708963 + 0.1419912501 + -0.2259536452 + -0.0665676618 + -0.0035734508 + 0.0950487704 + -0.0936565373 + -0.1338221025 + 0.0390470470 + 0.1429283175 + 0.0386048535 + -0.0746050751 + -0.0864133981 + 0.1087061666 + 0.0637837397 + 0.0455718143 + -0.0076340272 + -0.0753734315 + -0.0389470697 + 0.2322069606 + -0.1695821906 + -0.1133799748 + -0.0191563269 + 0.0074200364 + -0.0990785239 + 0.2053312450 + 0.0995475955 + 0.1308601811 + -0.0983651088 + 0.1389553676 + -0.0217929952 + -0.0330759836 + -0.1191858901 + -0.0775768771 + 0.1094600335 + 0.0386310400 + 0.0911735632 + -0.0359891781 + 0.0148503362 + 0.0460940312 + 0.1133086054 + 0.0228911390 + 0.0664114529 + -0.0138664453 + -0.1640934130 + 0.0911543852 + 0.0832819265 + -0.1634701190 + -0.2107686159 + -0.0301930113 + 0.2230655370 + -0.6884372620 + -0.0860576193 + 0.2241447481 + -0.0491806031 + 0.0519468223 + 0.0329009958 + 0.2490254544 + 0.0646465884 + -0.0519620370 + -0.2915709374 + -0.3860816024 + 0.0341624917 + -0.0389290061 + 0.2054944824 + -0.1521813992 + -0.0786461741 + -0.0170534753 + -0.0479743934 + -0.1318508436 + 0.2610466300 + 0.0913436320 + 0.1500433867 + -0.0555679967 + 0.2050744240 + -0.0842381065 + -0.0011746526 + -0.0980014026 + -0.0996681941 + 0.9729899136 + -0.0934413387 + -0.7378059052 + 1.1388555925 + -0.6680335341 + -0.3724330384 + 0.5742894163 + 0.8841506607 + 0.1104326307 + -0.2838871150 + -0.0994831954 + 0.5444084389 + -0.2945369081 + -0.1892637073 + 0.3230951423 + -0.1508956001 + -0.1996030046 + 0.2960055962 + 0.2091930699 + 0.1834846640 + 0.3047988226 + 0.7839479461 + 0.1410775738 + -0.0595488340 + 0.2445720471 + 0.1665774337 + 0.2898207899 + 0.0615253143 + 0.0571985442 + -0.1736846874 + 0.4983846034 + -0.0648819300 + -0.5661315894 + 0.3705238962 + -0.2301910772 + -0.4976310560 + -0.6732860203 + -0.2179199432 + 0.4759801351 + -0.2787536905 + 0.1346775210 + -0.5473002523 + 0.5834899674 + -0.0650107054 + 0.3307108095 + -0.0671406422 + 0.0985739869 + 0.7509521975 + 0.0571628972 + -0.0017609621 + 0.2515168685 + 0.5751573142 + -0.0095679337 + 0.4678267525 + 0.2016682868 + -0.0208492576 + -0.1956390600 + 0.0526435113 + 0.0206481703 + -0.2769312657 + 0.0986408292 + -0.1165651009 + 0.6978172645 + 0.4400959673 + -0.0581147922 + -0.0497893601 + -0.0544822901 + -0.1592472722 + -0.3820216317 + -0.0451432323 + 0.2547761822 + 0.8516164329 + 0.2920837275 + 0.0067653652 + -0.0837532374 + 0.4095018204 + -0.2808066091 + 0.5753952533 + 0.5393715307 + -0.0990992380 + -0.4455527220 + 0.0216648296 + 0.2490185512 + -0.0837729401 + 0.0002919342 + -0.5762729675 + 0.3490145814 + 0.7446877912 + 0.1808272919 + 0.2592345500 + -0.7260089411 + -0.0574716427 + -0.4892085980 + -0.0453283548 + 0.0710569179 + -0.3806157207 + 0.2246584943 + -0.1949829171 + 0.0554131973 + -0.0399999266 + 0.7456322355 + 0.3332621325 + -0.1999524846 + -0.1574898708 + -0.4492354839 + -0.2657248501 + -0.1843576562 + -0.1019988716 + 0.2524676991 + 0.0463218678 + -0.2980755272 + 0.1234036888 + -0.2388753944 + 0.3831690896 + -0.0031422482 + 0.0265975030 + 0.4993872883 + 0.3548769200 + -0.0264699128 + -0.1675800937 + -0.1422848910 + 0.1953075041 + -0.4376055440 + -0.6823587065 + -0.1317500869 + -0.0232256691 + -0.3889573584 + -0.0847985758 + 0.6837027783 + -0.3175740978 + 0.1052552224 + -0.4901556491 + -0.1745945641 + -0.1498679386 + 0.1146121306 + -0.4604640389 + -0.2527430282 + -0.3833419647 + 0.2714125474 + 0.1243616649 + 0.3834047261 + 0.1340529878 + 0.1914678222 + 0.0338331034 + 0.3634221668 + 0.3701583590 + -0.5690719454 + 0.3683847929 + 0.1699493330 + -0.0474821876 + 0.7682465095 + 0.0885806896 + -0.0228518074 + -0.5968163301 + -0.0834482584 + -0.0906012015 + 0.4712564090 + -0.0521827486 + 0.5387566725 + -0.1745209076 + -0.2166861587 + -0.2718530629 + 0.4224059895 + -0.0909583623 + -0.4269969558 + -0.1895700598 + 0.4057972027 + 0.1155311727 + 0.1792804753 + -0.0662320330 + -0.2838373664 + 0.1126514671 + 0.0439249052 + 0.5690061748 + -0.1088639106 + 0.1445532461 + -0.4601365637 + 0.8139530806 + -0.0544513763 + -0.3143599107 + 0.2912460730 + 0.3006293521 + -0.1807609013 + 0.0386045075 + -0.1793074396 + 0.3711728186 + -0.3655428019 + -0.0766617941 + -0.1965587874 + -0.3727230674 + -0.2886721175 + -0.5989308697 + 0.1893151227 + -0.1250908572 + -0.3222381704 + 0.1586272446 + -0.1875965045 + -0.2426116375 + 1.1669576195 + -0.1105184569 + -0.8783370916 + -1.4954990465 + -0.1036303342 + -0.4212425475 + -0.2407555663 + -0.3303052208 + -0.1521406571 + -0.1498813962 + -0.0547413328 + -0.4479383736 + 0.6248516712 + -0.0288613220 + 0.1333986336 + -0.1066274887 + -0.1202573867 + 0.0873447485 + -0.1564610638 + -0.0352389568 + -0.2973515754 + -0.3054042885 + -0.4461628956 + 0.6167016558 + -0.0832753457 + -0.1206411966 + 0.3377457702 + 0.3861119121 + 0.0280684908 + 0.4122355842 + -0.0029417536 + 0.0213645167 + 1.1479053098 + -0.8320814506 + 0.1525089831 + -0.0247017912 + 0.0830909214 + 0.0937775423 + 0.3773981004 + 0.1740828711 + 0.0165023679 + -0.4881304232 + 1.3107251687 + -0.2134475980 + 0.1156268426 + 0.2060632266 + -0.1909046685 + -0.2531687975 + 0.4285875060 + 0.2941896522 + -0.4468832987 + -0.0423986135 + -0.8437573302 + -0.0966005070 + 1.0924998260 + 0.1422448256 + -1.5047549208 + 0.2906415351 + -0.1729875118 + -1.2176913421 + 0.7489574159 + 0.0394686299 + -4.2069629053 + 5.2852865911 + 0.0766050890 + -1.5239271231 + 0.1367548219 + -1.4514824412 + 0.8199274687 + 1.6399307624 + 0.1170865906 + 1.7935664225 diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/weightse.012.data b/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/weightse.012.data new file mode 100644 index 0000000000..7053767ac5 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/weightse.012.data @@ -0,0 +1,1036 @@ + -0.0391205871 + 0.0670690098 + 0.0643653699 + 0.1420071877 + 0.0476605813 + 0.0793169996 + 0.0765595713 + 0.1758543040 + -0.1747153659 + -0.2502939860 + 0.0247898350 + -0.0109335557 + -0.1016707775 + 0.0568351026 + -0.0988985801 + -0.0217960149 + 0.1670895151 + 0.0442131358 + 0.1263274805 + 0.1920702259 + 0.1000886905 + 0.0235171479 + 0.0801849229 + 0.0239650960 + -0.0551153322 + 0.0376898661 + 0.0320096746 + -0.0661917745 + 0.0269160563 + 0.1306631086 + 0.1467957737 + 0.1743126734 + -0.0102563754 + 0.1623429306 + -0.0813794427 + 0.0930132315 + 0.1497872595 + 0.0415044326 + 0.0919205743 + -0.0641747604 + 0.0404072627 + -0.0047572966 + -0.1943206342 + 0.0804332045 + 0.1061433006 + 0.3100981530 + 0.2668668203 + -0.0758163615 + 0.4590195648 + 0.4415559330 + 0.1544552234 + 0.0798901717 + 0.0856876465 + -0.2013309067 + 0.2073754780 + 0.0926604534 + -0.3212243905 + -0.2670088152 + -0.1577370048 + 0.1308761449 + -0.0191529476 + 0.1638101466 + 0.0444308785 + 0.1249920850 + 0.1895627784 + 0.0932694737 + 0.0200602094 + 0.0815323497 + 0.0293504689 + -0.0546642256 + 0.0358657596 + 0.0293579128 + -0.0661810552 + 0.0333084470 + 0.1272175679 + 0.1436229826 + 0.1688140454 + -0.0077112562 + 0.1627012058 + -0.0806910572 + 0.0906747376 + 0.1516616669 + 0.0413023378 + 0.0876023488 + -0.0605556376 + 0.0407536565 + -0.0118673081 + -0.1969904425 + 0.0902603705 + 0.1018555124 + 0.3175889741 + 0.2559414093 + -0.0932757113 + 0.4449200259 + 0.4349022386 + 0.1539517978 + 0.0684302074 + 0.0699095438 + -0.1984382170 + 0.2068118362 + 0.0985183599 + -0.3077993554 + -0.2699165259 + -0.1428173064 + 0.1256815144 + -0.0169241971 + 0.1628359261 + 0.0479246894 + 0.1280141618 + 0.1862952381 + 0.0911683571 + 0.0176297715 + 0.0861849569 + 0.0321552376 + -0.0559373807 + 0.0357915193 + 0.0308073180 + -0.0637928964 + 0.0364796255 + 0.1292266160 + 0.1467239884 + 0.1651157494 + -0.0057874973 + 0.1595087106 + -0.0786507391 + 0.0908188022 + 0.1499824831 + 0.0406077827 + 0.0831557492 + -0.0558987768 + 0.0440219677 + -0.0190879368 + -0.1956015564 + 0.0991708105 + 0.0979989806 + 0.3209188351 + 0.2437308861 + -0.1101874406 + 0.4324724871 + 0.4290719117 + 0.1521056413 + 0.0575148391 + 0.0535965258 + -0.1925818204 + 0.2071002647 + 0.1023892885 + -0.2948019657 + -0.2771290161 + -0.1290843759 + 0.1188101491 + -0.0167798281 + 0.1569013450 + 0.0480775926 + 0.1286478040 + 0.1830950158 + 0.0867353106 + 0.0170378882 + 0.0881237022 + 0.0366149584 + -0.0539805657 + 0.0341023723 + 0.0288526864 + -0.0661393941 + 0.0374821709 + 0.1254007718 + 0.1446631998 + 0.1588333724 + -0.0007252227 + 0.1604756055 + -0.0779488209 + 0.0859110805 + 0.1546087641 + 0.0385020808 + 0.0800179372 + -0.0546192194 + 0.0480924538 + -0.0229276357 + -0.2009576841 + 0.1065425672 + 0.0923718207 + 0.3276123784 + 0.2360149300 + -0.1259209731 + 0.4210968930 + 0.4210305581 + 0.1534355597 + 0.0469227926 + 0.0355844172 + -0.1909791201 + 0.2113330176 + 0.1107380601 + -0.2856979792 + -0.2837618754 + -0.1158412753 + 0.1135874039 + -0.0116297202 + 0.0660127498 + 0.0576612786 + 0.1230373589 + 0.0313571158 + 0.0882190762 + 0.0572272251 + 0.1646327905 + -0.1714631886 + -0.2188963373 + 0.0184253590 + -0.0011516602 + -0.1187594053 + 0.0520999086 + -0.0478116070 + -0.0137376847 + 0.1548181853 + 0.0508436414 + 0.1313388782 + 0.1787572387 + 0.0818735577 + 0.0152945906 + 0.0894960389 + 0.0384773835 + -0.0558407792 + 0.0343787689 + 0.0290506476 + -0.0650396527 + 0.0395137334 + 0.1257740986 + 0.1434222138 + 0.1537609668 + -0.0006860832 + 0.1600491092 + -0.0798109823 + 0.0860940411 + 0.1548514756 + 0.0404257591 + 0.0753929345 + -0.0483110363 + 0.0509460362 + -0.0283832623 + -0.1997793791 + 0.1129835467 + 0.0879658647 + 0.3344447490 + 0.2234494775 + -0.1425088237 + 0.4089994998 + 0.4164223357 + 0.1544954095 + 0.0364471259 + 0.0218111893 + -0.1864170675 + 0.2123146381 + 0.1177132425 + -0.2729234701 + -0.2917220471 + -0.1050010401 + 0.1109850188 + -0.0099861002 + 0.1530323236 + 0.0515750719 + 0.1290992961 + 0.1772410145 + 0.0750314126 + 0.0157871420 + 0.0909861336 + 0.0415353865 + -0.0552127276 + 0.0334850035 + 0.0252909430 + -0.0654368991 + 0.0413804834 + 0.1276044857 + 0.1433099241 + 0.1497898733 + 0.0004244191 + 0.1579440274 + -0.0769184365 + 0.0854146863 + 0.1556789705 + 0.0395937604 + 0.0693279943 + -0.0461834178 + 0.0544522391 + -0.0356295484 + -0.2034971388 + 0.1237525866 + 0.0854533429 + 0.3402736629 + 0.2143652918 + -0.1575165635 + 0.3982396045 + 0.4086337695 + 0.1556333594 + 0.0209928970 + 0.0060558342 + -0.1852587083 + 0.2125220847 + 0.1229893196 + -0.2641600591 + -0.2973274688 + -0.0940017985 + 0.1069520214 + 0.0043159020 + 0.0679986795 + 0.0513719860 + 0.1070915355 + 0.0178218640 + 0.0915961258 + 0.0428747945 + 0.1574965137 + -0.1674016279 + -0.1964568425 + 0.0151994718 + 0.0036305107 + -0.1321225415 + 0.0517310418 + -0.0099332699 + 0.0242090883 + 0.0643785242 + 0.0450851401 + 0.0893628458 + 0.0034865231 + 0.0909334661 + 0.0297065140 + 0.1534051059 + -0.1657103798 + -0.1744816604 + 0.0119196440 + 0.0076812725 + -0.1437715430 + 0.0477541726 + 0.0268296818 + 0.0481483472 + 0.0636956387 + 0.0361406314 + 0.0661910538 + -0.0162338375 + 0.0877084290 + 0.0116804295 + 0.1472509384 + -0.1603073640 + -0.1435852516 + 0.0103924733 + 0.0119008896 + -0.1593329803 + 0.0410507194 + 0.0788649876 + 0.0737088487 + 0.0637777354 + 0.0271506245 + 0.0409409417 + -0.0392883340 + 0.0831887658 + -0.0024746759 + 0.1457921616 + -0.1566091771 + -0.1166642005 + 0.0092241249 + 0.0171950449 + -0.1737367079 + 0.0359495393 + 0.1317908048 + -0.0334599485 + -0.0209988193 + -0.0250530765 + -0.0696198486 + -0.2045812647 + 0.0790595680 + -0.0095162198 + -0.0014663352 + 0.0478689841 + 0.1530647848 + -0.0738589558 + 0.0269556058 + -0.1195909722 + 0.0367913060 + 0.1371063887 + -0.0048817271 + -0.1503943022 + -0.0492937962 + 0.0379826037 + -0.0383927991 + -0.1227767494 + 0.0731284014 + 0.0784555405 + 0.1050651483 + 0.0980807871 + -0.0920093607 + -0.1197849251 + -0.1562966823 + 0.0797841700 + -0.0280533177 + 0.2323362579 + 0.1137316046 + 0.0059597663 + 0.1902234900 + -0.0951212009 + -0.0234220279 + 0.0951775747 + 0.0322322000 + 0.0225202303 + -0.0564513216 + -0.0519369320 + -0.0287363442 + -0.2404907605 + 0.2654091827 + -0.1377174277 + 0.2249128491 + -0.6833883513 + -0.3406640864 + 0.0536927013 + 0.1605345846 + 0.4798387267 + -0.1997741283 + -0.0596221810 + 0.2049744184 + 0.4096898650 + -0.1094733245 + -0.0241865292 + -0.1173400358 + 0.4950820679 + -0.2763512661 + -0.0979021599 + 0.2060398473 + 0.0129693821 + -0.0312716881 + -0.0639412972 + -0.1072063004 + 0.0530586455 + 0.0388070373 + -0.2204273913 + 0.0488990858 + -0.1039776097 + 0.0267236525 + 0.0046423496 + -0.1468490237 + 0.6142265162 + -0.0071971440 + 0.0319041415 + 0.0363311577 + 0.0646365500 + -0.1382204069 + 0.1955850802 + 0.0289654802 + 0.0394747800 + 0.0847321106 + 0.1477988788 + 0.1129112520 + 0.0922009618 + -0.1234143500 + -0.0170286925 + 0.1557749064 + -0.0114372939 + -0.0585876148 + 0.0094519281 + 0.0556881178 + 0.0208630391 + -0.0094341286 + 0.0429101778 + 0.1021146783 + 0.2240038977 + 0.1030604858 + -0.0449787294 + -0.0288895241 + -0.1543055951 + 0.0966798525 + -0.0509383461 + 0.1753333035 + 0.1473586674 + -0.0616213393 + 0.1423814787 + -0.0689095773 + -0.0324047808 + 0.1279933274 + 0.0453280374 + 0.1024831242 + -0.0174032623 + 0.0119648125 + 0.0159959374 + -0.1804709707 + 0.1104541367 + -0.0114256742 + 0.2610907924 + 0.2161088361 + -0.1642874061 + -0.1709452141 + 0.0976080840 + 0.5381901912 + -0.2020844966 + -0.1272120716 + 0.3266717668 + -0.0274035418 + -0.9412629582 + -0.0713898213 + -0.0764747491 + 0.2785898896 + -0.1994938886 + -0.0708256712 + 0.1048753022 + 0.0280516060 + 0.0057062345 + 0.0530979642 + -0.1232937677 + 0.0011159651 + 0.0487104880 + -0.0794556803 + 0.0678675576 + -0.1548308095 + -0.0526308286 + -0.0540266727 + 0.1024937070 + 0.1198840822 + -0.0536739610 + -0.0680939754 + -0.0504284371 + -0.1209211093 + -0.2323437573 + -0.0269514532 + -0.0190900115 + -0.0191916434 + 0.0173202507 + 0.1354052480 + -0.1747045827 + -0.0108019112 + -0.1104565441 + 0.0625389911 + 0.0699874185 + -0.0242944658 + -0.1129007090 + -0.0948266388 + 0.0062760011 + -0.1203570653 + -0.3220838286 + 0.1009082173 + -0.0167633914 + 0.0132284571 + 0.1178418214 + -0.0893786993 + -0.1127968439 + -0.1117046275 + -0.0385119313 + 0.0755676172 + 0.1638529408 + -0.7774654076 + -0.4738711363 + 0.0692831683 + 0.1501142825 + 0.2072502494 + -0.1292302885 + -0.0674167430 + 0.1339042007 + 0.4707070044 + 0.1880734887 + 0.0295638988 + -0.0561649992 + 0.3911141394 + -0.3346571777 + 0.0003834183 + 0.0371978249 + 0.0717899548 + 0.1381377274 + -0.0972962961 + 0.2044731491 + 0.0566512448 + 0.0598858377 + 0.0915774492 + 0.1273365641 + 0.1973696997 + 0.1169461783 + -0.1200141945 + -0.0391460638 + 0.1121525978 + -0.0128289945 + -0.0388978596 + 0.0177950504 + 0.0587228996 + 0.0263000017 + 0.0055366718 + 0.0384981396 + 0.1008524038 + 0.2427298500 + 0.1081226187 + -0.0364630186 + -0.0130406686 + -0.1510386318 + 0.0918435164 + -0.0480361646 + 0.1639687368 + 0.1476386359 + -0.0694369647 + 0.1363010906 + -0.0648343215 + -0.0307787810 + 0.1264551375 + 0.0454544036 + 0.1107974689 + -0.0143069471 + 0.0180761239 + 0.0186952462 + -0.1708443054 + 0.0983520110 + 0.0025940526 + 0.2482964570 + 0.3610346593 + -0.1507934440 + -0.2031675196 + 0.0791196673 + 0.4808870764 + -0.1798722138 + -0.1387060451 + 0.3248345236 + -0.1004673262 + -1.0083421117 + -0.0663713982 + -0.0527653569 + 0.2108643905 + -0.1883949367 + -0.0634807287 + 0.0767953741 + 0.0271738953 + 0.0181128426 + 0.0816590589 + -0.1364183156 + -0.0058056843 + 0.0499867951 + -0.0270599631 + 0.0699570119 + -0.1692167916 + -0.0677069798 + -0.0703236121 + 0.1617540852 + -0.0212866256 + -0.0434768026 + -0.1781898397 + -0.1441813390 + -0.1474046657 + -0.2419555211 + -0.2257543773 + -0.0018492521 + -0.0817410366 + -0.0725766663 + 0.1104564547 + -0.3410704242 + -0.1310713296 + -0.1164319634 + 0.0332620900 + -0.1457967304 + -0.0681232691 + -0.0806128805 + 0.2041085927 + 0.2412799216 + -0.0414479107 + -0.0984327256 + 0.1198688704 + 0.1252712795 + 0.1001332303 + -0.0593526499 + 0.2688535343 + 0.1858903361 + -0.0578827409 + 0.0328403851 + -0.2499465718 + -0.0207414933 + 0.0043130995 + 0.0403593031 + 0.0650730835 + 0.0400822508 + 0.0232704691 + 0.0235804504 + 0.1014715102 + 0.2689037264 + 0.1107270859 + -0.0170826521 + 0.0179915030 + -0.1405408951 + 0.0796501074 + -0.0286552156 + 0.1428146521 + 0.1370394376 + -0.0686248643 + 0.1218985200 + -0.0614827851 + -0.0094765108 + 0.1157671931 + 0.0482264869 + 0.1242738591 + -0.0136586633 + 0.0207699043 + 0.0059829322 + -0.1585115382 + 0.0924924470 + 0.0306946962 + 0.2180546839 + 0.5043964593 + -0.2177219010 + -0.2706836083 + 0.0660704804 + 0.3697528807 + -0.1660264187 + -0.1686677047 + 0.3262831613 + -0.1538821521 + -1.0638193642 + -0.0549129473 + 0.0014218864 + 0.1293088409 + -0.1819402232 + -0.0453181228 + 0.0011231713 + 0.0110778503 + 0.0597352200 + 0.1267650170 + -0.1840199690 + -0.0004489047 + 0.0568954765 + 0.1112336350 + 0.0661998072 + -0.2121068190 + -0.0904143106 + -0.1047843899 + 0.2842419017 + -0.3583869163 + -0.0284437849 + 0.1038955460 + 0.1073432512 + 0.0997954690 + 0.0515758660 + 0.0804302031 + -0.0337333039 + 0.0977248587 + 0.2579564726 + 0.1231187037 + 0.0390585092 + 0.0405941561 + -0.1005889290 + 0.0319957600 + 0.0972649711 + 0.0997192245 + 0.1037562552 + -0.0583530102 + 0.0984715518 + -0.0576341097 + 0.0764232969 + 0.0904024956 + 0.0510753270 + 0.1399972426 + -0.0063925867 + 0.0082151474 + -0.0353236138 + -0.1367553938 + 0.1020103581 + 0.0890742304 + 0.1222898922 + 0.6730938300 + -0.4678890143 + -0.4252822344 + 0.1114463155 + 0.0914181251 + -0.1688747874 + -0.2404271568 + 0.4017426313 + -0.1449806039 + -1.0369988581 + 0.0192218295 + 0.1364123343 + 0.1122462442 + -0.2890643655 + -0.8881203813 + 0.3119321613 + 1.1364609490 + 0.7260509749 + -0.5726469908 + -0.7318469820 + 0.4071770237 + -0.2816567425 + 0.1118475611 + 0.1143401379 + -0.1853786455 + 0.0315014709 + -0.3946494216 + 0.1997879492 + 0.8990552103 + 0.0195786880 + -0.0208283783 + -0.1814453285 + 0.2323061875 + 0.0711062200 + -0.1613883201 + -0.0165763040 + 0.6206500018 + 0.2073250192 + -0.3184956220 + 0.3285693568 + 0.1737876380 + 0.1046990931 + -0.1312142766 + -0.0496441872 + -0.0624500986 + 0.1319123577 + 0.1648643771 + 0.3907146566 + -0.3547736360 + -0.5965690356 + -0.6482838866 + -0.1526201350 + -0.1960197377 + 0.1954596135 + 0.3264930022 + -0.5615343690 + 0.0568646812 + 0.3645718213 + 0.1184431627 + 0.0101904455 + -0.0247143607 + -0.3071349694 + -0.0245117351 + 0.7507417298 + -0.4988284134 + 0.2713527000 + 1.1279184455 + -0.1368575623 + -1.1447755404 + -0.1877044252 + 0.2879870611 + 0.0169842993 + -0.3659524959 + -0.0926094953 + -0.4165573668 + 0.3608310923 + 0.9860110100 + 0.3186515684 + -0.1321476626 + 0.4004593118 + -0.0135956440 + 0.2428168848 + -0.0292812307 + 0.0921208394 + 0.2960930465 + -0.4864005756 + -0.5330056505 + 0.0693446705 + 0.1225458489 + -0.4804511294 + 0.1373019165 + 0.6063268776 + 0.0422553875 + -0.0180207037 + -0.1198048831 + -0.3487013464 + 0.2824263365 + 0.1367222395 + -0.3384477550 + 0.1572238532 + -0.1411234309 + -0.1269569438 + -0.4091487493 + 0.0727559314 + 0.0124159308 + 0.0922699423 + 0.1231959268 + -0.0597659988 + -0.6229995478 + -0.4952175090 + -0.1810085646 + 0.0328483638 + 0.0777803188 + -0.1481231560 + 0.2849732657 + -0.3315268348 + -0.4182316773 + 0.0865498369 + -0.0609930259 + 0.2126378240 + 0.4483150677 + 0.5480724436 + -0.0110559049 + -0.4510372018 + 0.2325368196 + 0.1613672872 + -0.0328387718 + -0.0323739204 + 0.5472421814 + -0.3029386872 + -0.0106312388 + 0.1898472657 + 0.4391458329 + 0.2932638222 + -0.1891523862 + 0.1844652360 + -0.0999868905 + 0.0478690976 + 0.2167190883 + -0.3788601663 + -0.1490449749 + -1.1359188487 + -0.2192151167 + 0.2386376274 + 0.4417636503 + -1.4590856385 + -0.6982654201 + 0.2448670077 + -0.2292172132 + 0.2339706294 + -0.3247762831 + -0.7477758564 + 0.1337049650 + -0.5229770341 + 0.5280433616 + -0.0701058347 + -1.0819018823 + -0.1543462040 + 0.7348767028 + 0.0276188600 + -0.3429813377 + 0.1203812516 + -0.3848900730 + 0.0229882781 + -0.3168775844 + 0.0667320685 + -0.4232249379 + 0.0008150259 + 0.0267207655 + 0.2559101390 + 0.2937226639 + 0.0460881499 + -0.1356568207 + 0.3410242277 + -0.3418785952 + 0.2596316337 + 0.0455129861 + 0.0293615606 + 0.0495305556 + 0.1900536762 + 0.3696730222 + -0.0158013620 + 0.6837322881 + -0.1567266446 + -0.0046835154 + 0.6002386804 + 0.2019589975 + 0.6806352726 + 0.0791844134 + 0.8200150651 + 0.4020912953 + -0.2518245072 + -0.0189066084 + -0.0408762524 + 0.1141065407 + -0.2287771829 + -0.0499234015 + -0.0640738735 + -0.4678017175 + -0.2932471826 + 0.1329455766 + -0.5367313753 + -0.1680503414 + -0.2392593593 + -0.4388701014 + -0.4040943824 + 0.4058354099 + 0.0492418019 + 0.2098786649 + 0.2790150347 + -0.2991813308 + 0.1963211950 + 0.1207095202 + -0.5639995725 + -0.4292493340 + -0.3354611525 + -0.3263423878 + 0.4670661503 + -0.2457765165 + 0.3114360515 + 0.2078794808 + -0.0290384359 + -0.4636796075 + 0.0901058370 + 0.1402642394 + 0.0898455449 + 0.0658270871 + 0.1118367897 + -0.1648313067 + 0.5591352408 + -0.0711641243 + 0.3003533489 + 0.0143694117 + -0.4966272604 + -0.0777052731 + 1.1579475112 + -0.1731048782 + -1.3647914548 + 0.1286459728 + 0.0514053047 + 0.2234195556 + -0.1481436687 + 0.3006396181 + 0.1583331665 + -0.7671294016 + -0.1106385752 + 0.5534462737 + 0.1010817365 + -0.9728026391 + 0.2631791142 + -0.0629831473 + -0.2531849434 + 0.7699466258 + -0.0650165141 + 0.0369736353 + 0.2927187445 + -0.2915418195 + -0.1344393450 + 0.7598962967 + 1.1141535626 + 0.5072973521 + 0.3937088460 + -0.7123048735 + 0.5925526407 + -0.3679604149 + -0.2777244952 + 0.0378553678 + 0.1659494328 + 0.0222686178 + -0.3115913013 + 0.2010263102 + -1.5065547224 + 0.2970305198 + -2.9662468234 + -2.0798753224 + -1.4206543545 + 1.8466230202 + 0.9112581946 + -0.8179505860 + -1.7259823957 + 1.6383421328 + -3.5600348618 + 2.7473687939 + 0.1299315185 + -2.6222628671 diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/weightse.013.data b/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/weightse.013.data new file mode 100644 index 0000000000..7c011083f2 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/weightse.013.data @@ -0,0 +1,571 @@ + -0.0797436466 + 0.0752912334 + -0.0489901026 + 0.0089452996 + -0.0214947398 + 0.0074417583 + -0.0509076571 + 0.1199397726 + 0.0066795048 + 0.0438870484 + -0.0419973002 + 0.0305994556 + -0.0079491452 + 0.0238599415 + 0.0570739199 + -0.0880837440 + 0.1368111692 + -0.0657958130 + 0.0831323769 + -0.0563983573 + 0.0638553215 + 0.0687230808 + -0.0418487787 + 0.0614081417 + 0.0788671876 + 0.0076408443 + -0.0180908911 + -0.0487692780 + -0.0088813717 + -0.0294242932 + -0.0884776646 + 0.1376378468 + -0.0674354976 + 0.0799697404 + -0.0557347362 + 0.0650480765 + 0.0701030051 + -0.0442440122 + 0.0625015604 + 0.0776113373 + 0.0020925972 + -0.0242818316 + -0.0440488929 + -0.0078863928 + -0.0256468656 + -0.0886561397 + 0.1369560800 + -0.0648145713 + 0.0783975455 + -0.0592582408 + 0.0678555889 + 0.0759977128 + -0.0485774560 + 0.0661469572 + 0.0753443501 + -0.0045062775 + -0.0286511321 + -0.0399514192 + -0.0036208318 + -0.0230320496 + -0.0758770839 + 0.0755906030 + -0.0415898852 + 0.0057262166 + -0.0239439530 + 0.0004904728 + -0.0535403201 + 0.1165561231 + -0.0013638171 + 0.0533027763 + -0.0290682941 + 0.0337631161 + -0.0024032264 + 0.0297775053 + 0.0597649456 + -0.0873022107 + 0.1346466520 + -0.0634714643 + 0.0734231727 + -0.0590750478 + 0.0676466247 + 0.0779987316 + -0.0534806053 + 0.0670692363 + 0.0698415699 + -0.0123696183 + -0.0369837463 + -0.0345283476 + -0.0008246631 + -0.0206046802 + -0.0881380324 + 0.1347477941 + -0.0657768725 + 0.0682982493 + -0.0601059523 + 0.0694061024 + 0.0801290038 + -0.0568959427 + 0.0709351961 + 0.0702879749 + -0.0158615356 + -0.0434095904 + -0.0304524039 + -0.0003659008 + -0.0141948359 + -0.0740006368 + 0.0796123745 + -0.0351561682 + 0.0059606333 + -0.0250716172 + -0.0023160917 + -0.0535090379 + 0.1127528749 + -0.0092349092 + 0.0555351857 + -0.0180324847 + 0.0337970112 + -0.0025058511 + 0.0334363236 + 0.0612423552 + -0.0859804853 + 0.1340595394 + -0.0633583304 + 0.0669284817 + -0.0615163223 + 0.0691757012 + 0.0817899584 + -0.0582229642 + 0.0735977647 + 0.0672671686 + -0.0256534911 + -0.0483615569 + -0.0259375531 + 0.0050644398 + -0.0111133157 + -0.0698230676 + 0.0826618731 + -0.0283001695 + 0.0060681439 + -0.0271085688 + -0.0036504740 + -0.0560715799 + 0.1120360160 + -0.0136821759 + 0.0629526337 + -0.0073053141 + 0.0382639233 + 0.0002984190 + 0.0333219677 + 0.0594972500 + -0.0668209007 + 0.0849194426 + -0.0212478786 + 0.0049988503 + -0.0257544149 + -0.0071139566 + -0.0596028591 + 0.1060711499 + -0.0196876408 + 0.0705729196 + 0.0042830291 + 0.0421513166 + 0.0006809113 + 0.0366936364 + 0.0626458784 + -0.0647972829 + 0.0851180883 + -0.0136186732 + 0.0078160638 + -0.0295756756 + -0.0134931650 + -0.0642780895 + 0.1043212342 + -0.0236146930 + 0.0739579506 + 0.0103174878 + 0.0476734380 + 0.0027754188 + 0.0354719030 + 0.0654152141 + -0.0862201191 + 0.0666252181 + -0.0293503114 + -0.0500319988 + -0.0450613592 + -0.0235358550 + -0.0357259459 + 0.0579580518 + -0.0091008374 + 0.0381202264 + -0.0733312900 + 0.0100283476 + 0.0279405708 + 0.0833231889 + 0.0927382285 + -0.1515579368 + 0.0979726540 + -0.0900423310 + 0.1015171168 + -0.1439027584 + 0.0662081920 + 0.0443632420 + 0.0550981257 + 0.0771063221 + -0.0206420662 + -0.1387861645 + -0.0005470316 + -0.1357929358 + 0.0289811949 + -0.0446524642 + -0.1120941072 + 0.0559348556 + -0.0167111933 + -0.0340171856 + -0.0431001384 + -0.0174832575 + -0.0471045811 + 0.0770221898 + 0.0109139255 + 0.0310925136 + -0.0658338534 + 0.0274743747 + 0.0046233560 + 0.0427296683 + 0.0779030871 + -0.1300707425 + 0.1588856046 + -0.0850438444 + 0.0900326714 + -0.0678005282 + 0.0648741903 + 0.0308021306 + 0.0357248773 + 0.0496481596 + 0.0956234836 + -0.0295814311 + 0.0008291052 + -0.0461101373 + 0.0089975866 + -0.0004475182 + -0.1391911302 + 0.0943581751 + -0.0596000604 + 0.1575069281 + -0.0760959364 + 0.0853932472 + 0.0533975734 + -0.0717485268 + 0.0323555553 + 0.0550417114 + 0.0335612357 + -0.0568207542 + 0.0193499266 + -0.0255689288 + 0.0310544213 + -0.0652507583 + 0.0742367526 + -0.0374844115 + -0.0694351907 + -0.0556996180 + -0.0213968598 + -0.0133231400 + 0.0318150142 + 0.0054671153 + 0.0146004685 + -0.1191898609 + -0.0187821922 + 0.0455423261 + 0.1013463804 + 0.1121108031 + -0.1166050933 + 0.0498819230 + -0.0155869026 + -0.0389643450 + -0.0458610489 + -0.0140211698 + -0.0362746543 + 0.0693404154 + 0.0411674432 + 0.0042108742 + -0.1033431444 + 0.0160161958 + 0.0057535651 + 0.0211645207 + 0.0828480798 + -0.1244950938 + 0.1664073298 + -0.0812079967 + 0.0920002783 + -0.0522018166 + 0.0603629014 + 0.0261387928 + 0.0305824329 + 0.0406209856 + 0.1195196393 + -0.0069300303 + 0.0137942304 + -0.0325460931 + -0.0018225846 + 0.0083512381 + -0.4954161426 + 0.2156759048 + -0.1218482570 + 0.2474151239 + -0.3405896153 + -0.3110004703 + -0.3206175812 + -0.3005557992 + 0.3728778435 + -0.0420612974 + -0.0476820417 + 0.1311864545 + -0.2061640745 + -0.1255749684 + -0.3691180730 + 0.0522801990 + 0.0351123286 + -0.0995604629 + -0.0601584184 + -0.0615392953 + -0.0019646709 + 0.1982823110 + 0.2282626395 + 0.1581246891 + -0.0988610606 + -0.0127963116 + 0.0281956591 + 0.0317903952 + 0.0245848945 + -0.0444391101 + -0.0364348191 + -0.0422021804 + 0.0869128018 + 0.1636574134 + -0.1023641824 + -0.0570090012 + -0.1233087777 + -0.2303614709 + -0.0781073883 + 0.0121989314 + -0.0062185676 + 0.0514093654 + -0.0158969692 + 0.0106755973 + -0.1696542173 + 0.0418045299 + 0.0337679862 + -0.1009565019 + 0.0230177935 + -0.0155219306 + 0.0457689068 + 0.0293535193 + 0.0627624032 + 0.0480843738 + -0.0555452599 + 0.0572246178 + -0.0138897499 + -0.0064633020 + -0.0296314100 + -0.0895951649 + 0.0069061031 + -0.0622272447 + 0.0241921935 + 0.0474587226 + -0.0503679028 + -0.1159147736 + -0.1694221414 + -0.1385508017 + -0.0032845567 + -0.0196859139 + 0.0530454932 + -0.0038621670 + 0.0188829333 + -0.0102196547 + 0.0021133652 + 0.0863922454 + -0.0638986061 + -0.0346814763 + -0.0009828872 + -0.0804548877 + 0.0335691196 + 0.1006607727 + -0.0660194716 + 0.0830917683 + -0.0095131631 + 0.1030125906 + 0.0034922570 + 0.0637808059 + -0.0590338002 + 0.1318696591 + -0.0233593974 + 0.0695456386 + -0.1377311481 + -0.0485335826 + 0.0004204757 + -0.0257285878 + 0.1532092542 + 0.1144156516 + 0.0690069184 + -0.0807495369 + -0.0188717620 + -0.0677914683 + 0.0387275708 + 0.0490639582 + -0.0755210116 + 0.0437139199 + -0.0416013465 + -0.0917097127 + -0.0407703400 + -0.0239110006 + 0.0159232140 + 0.1948027474 + 0.1086480120 + 0.0770000859 + -0.0189561506 + 0.0389977727 + -0.0119995420 + 0.0446911780 + -0.0075377489 + -0.0916793944 + 0.0355113070 + 0.0900022630 + -0.1045800182 + 0.0365063041 + 0.0643999976 + -0.0708190808 + -0.0669078160 + 0.1824598817 + 0.1178401170 + -0.1069454663 + -0.0757224283 + 0.0050402982 + -0.0077236692 + 0.0984459181 + 0.1347901864 + -0.0904235945 + -0.0269181941 + 0.1180614917 + 0.0376464234 + -0.0300585067 + -0.0497759634 + -0.0431772978 + -0.3143049707 + -0.0198611518 + 0.0837487377 + -0.0203882320 + -0.0124528433 + -0.0367807616 + -0.0059959325 + 0.0135183141 + -0.0294765988 + 0.0574308605 + -0.0272184619 + 0.0230694136 + -0.0420329200 + -0.0071959738 + 0.0601115390 + -0.1126356670 + -0.0066769047 + -0.0080112200 + 0.0175518925 + -0.0900056436 + 0.0007717844 + 0.0003549575 + -0.0407456295 + 0.0151626531 + 0.0415087758 + -0.0752379750 + 0.0105331253 + -0.0176387467 + -0.0391565854 + -0.0190820125 + 0.0906876954 + 0.0733734739 + -0.0092028951 + 0.0435040907 + -0.0750215867 + 0.0242027443 + 0.0151192518 + 0.1005141061 + -0.0868430165 + 0.0116016600 + 0.1215348428 + 0.1187380191 + -0.0717594133 + 0.0286177938 + -0.1480422467 + -0.1039125901 + -0.0039717822 + 0.0083550469 + 0.0358211901 + -0.1470964888 + -0.0285722437 + -0.0169598727 + 0.1581907600 + 0.0462342731 + 0.0252106253 + 0.0287738387 + -0.1062426111 + 0.1548412452 + 0.0291266757 + 0.1055786908 + 0.1605924862 + -0.0180849065 + -0.0458549216 + -0.0843012886 + 0.0688427326 + 0.0331198729 + 0.0219978630 + -0.1429675581 + 0.0589988633 + -0.0237491346 + -0.0605323262 + 0.0296339875 + -0.0207930465 + 0.0130607749 + 0.1425902823 + 0.0311623563 + 0.0689163994 + -0.0101517388 + -0.0293511200 + -0.0202135096 + 0.0431407675 + 0.0157446366 + -0.0414428443 + 0.0747110872 + 0.0395300246 + -0.1329127418 + 0.0453412914 + 0.0621489972 + -0.0075325333 + 0.1976922044 + -0.0375723269 + 0.0997187021 + -0.0665467359 + -0.0551253069 + 0.0903670029 + 0.0240318692 + 0.0678941626 + -0.0076667517 + -0.1119209304 + -0.1211541579 + 0.3433691458 + 0.1874841891 + 0.0383695686 + -0.0296623415 + -0.1351436185 + -0.5350315280 + -0.2024334990 + 0.1878766047 + -0.0143499907 + 0.0219733839 + -0.0526368062 + -0.1140079600 + 0.0077382369 + -0.0802597140 + -0.1900003559 + 0.4134966686 + -0.1091828822 + 0.2257537618 + 0.2889377591 + 1.0302332067 + -0.4936770203 + -0.0469426753 + 0.0786061914 + -0.3488754956 + 0.7010847980 + -0.0182485396 + 0.0414070027 + -0.4581530932 + 0.5773429983 diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/weightse.079.data b/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/weightse.079.data new file mode 100644 index 0000000000..d7d3a0c256 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/weightse.079.data @@ -0,0 +1,676 @@ + 0.2745880954 + 0.0480606327 + -0.4245035214 + 0.2005294056 + -0.0849154137 + 0.1674717077 + 0.0302845598 + -0.3225400308 + -0.1391892466 + 0.3487336000 + 0.3821853619 + 0.3047339996 + -0.0552730668 + 0.0829926714 + -0.1233930251 + 0.2877020968 + 0.1120983332 + -0.3537712159 + 0.4697837883 + -0.0782436160 + -0.1147624005 + -0.2152127014 + -0.4017954782 + 0.1787578545 + -0.3186272674 + -0.1987475717 + -0.1423764147 + -0.0722088222 + 0.0433560479 + 0.1725287485 + -0.3439320808 + -0.1255104694 + 0.1244416153 + -0.3152313920 + 0.2530657969 + -0.1618703260 + 0.2219609869 + -0.4494446911 + 0.1518449529 + 0.2863644961 + 0.0038535214 + -0.2283096073 + -0.1666114525 + -0.0800409468 + -0.0648835883 + 0.2209197717 + 0.0291523958 + -0.2542285903 + 0.4442330283 + -0.0747934640 + -0.0354898024 + -0.2469849553 + -0.2795605258 + 0.1947770763 + -0.2354222858 + -0.1939495838 + -0.1312727586 + -0.0516357782 + 0.0781373324 + 0.0348303309 + 0.1516965157 + -0.0503785961 + -0.1596537230 + 0.4178486324 + -0.0727931912 + 0.0383701998 + -0.2813366406 + -0.1625326527 + 0.2083945328 + -0.1520729572 + -0.1914320151 + -0.1223784364 + -0.0289755130 + 0.1106072511 + -0.1004779310 + 0.0820436675 + -0.1284153110 + -0.0734341508 + 0.3973655317 + -0.0683024519 + 0.1119277634 + -0.3129772815 + -0.0462852410 + 0.2205394256 + -0.0675365218 + -0.1872971040 + -0.1084890771 + -0.0035593742 + 0.1435878616 + -0.2297513471 + 0.2383959492 + -0.0458157963 + -0.3608073955 + 0.1908781014 + -0.1083320579 + 0.2072870062 + 0.0449071017 + -0.2592690806 + -0.0515033815 + 0.3251238995 + 0.3795623778 + 0.3154567110 + -0.0718588419 + 0.0395068524 + -0.1144734035 + 0.0137793907 + -0.2037483482 + 0.0120471052 + 0.3731505003 + -0.0617314073 + 0.1840795787 + -0.3442917161 + 0.0689685176 + 0.2337318921 + 0.0092167573 + -0.1821787610 + -0.0992994515 + 0.0207762796 + 0.1714986880 + -0.3580812414 + -0.3442349328 + -0.1204238571 + 0.0863851286 + -0.2900662652 + 0.2713236839 + -0.1706977692 + 0.2224391984 + -0.3903750256 + 0.1201808234 + 0.2818284793 + -0.0561462110 + -0.2141930078 + -0.1969800557 + -0.0132531100 + -0.0589837183 + -0.0505207397 + -0.2791453387 + 0.0942904502 + 0.3511292481 + -0.0523191316 + 0.2490890970 + -0.3743095566 + 0.1862359284 + 0.2432752452 + 0.0887291789 + -0.1790962211 + -0.0890299610 + 0.0453429718 + 0.2033970296 + -0.4835457676 + 0.2113990349 + -0.0939435176 + -0.3145466626 + 0.1789728140 + -0.1228564737 + 0.2258539332 + 0.0527125221 + -0.2099210954 + 0.0124177413 + 0.3014797921 + 0.3709006664 + 0.3197464095 + -0.0868507661 + 0.0134927918 + -0.1023286340 + -0.3455500556 + -0.1082585161 + 0.0493903084 + -0.2646988285 + 0.2891687273 + -0.1772388208 + 0.2188690105 + -0.3333956755 + 0.0879086156 + 0.2783051133 + -0.1117145758 + -0.2029460392 + -0.2234885571 + 0.0522235449 + -0.0536960469 + -0.3436575881 + -0.0890989498 + 0.0178238893 + -0.2452864779 + 0.2989303805 + -0.1801758556 + 0.2165957989 + -0.2781837531 + 0.0530427007 + 0.2783682337 + -0.1617870846 + -0.1985102154 + -0.2483723885 + 0.1193916907 + -0.0428630692 + 0.1828457202 + -0.1087180030 + -0.2755875933 + 0.1635788844 + -0.1311728407 + 0.2234732782 + 0.0453308770 + -0.1695942096 + 0.0734578471 + 0.2777828833 + 0.3518239925 + 0.3149402526 + -0.1020776868 + -0.0018102927 + -0.0841925464 + -0.3475796920 + -0.0614359881 + -0.0173959616 + -0.2201139334 + 0.3068266982 + -0.1870849136 + 0.2081511337 + -0.2182531626 + 0.0119838265 + 0.2779097228 + -0.2226652005 + -0.1972641867 + -0.2816928904 + 0.2027026714 + -0.0317034499 + 0.1584002960 + -0.0835987814 + -0.2507447726 + 0.1485452652 + -0.1285234181 + 0.1985215201 + 0.0252815204 + -0.1462479920 + 0.1061710106 + 0.2615168792 + 0.3190411164 + 0.3040925829 + -0.1159624381 + 0.0001291030 + -0.0632316360 + -0.3476567507 + -0.0255472805 + -0.0429594139 + -0.1967493733 + 0.3051696379 + -0.1925828267 + 0.1958443920 + -0.1599878518 + -0.0351903706 + 0.2858460422 + -0.2804803105 + -0.2025547375 + -0.3109033400 + 0.2896273477 + -0.0210740786 + 0.1381946558 + -0.0190471565 + -0.2470203699 + 0.1258011400 + -0.1270737538 + 0.1446474239 + -0.0150842574 + -0.1369235909 + 0.1252535242 + 0.2531461043 + 0.2734518615 + 0.2846556620 + -0.1274301584 + 0.0236617376 + -0.0434581300 + -0.0095099997 + -0.0125470739 + 0.3769123332 + 0.4181973729 + -0.1877458675 + 0.0974096845 + -0.0341234472 + 0.1002857480 + 0.0526434195 + 0.0201184862 + 0.2458507782 + 0.1285541866 + -0.2957878269 + 0.2673008441 + 0.0960055420 + -0.1377200117 + 0.1425864446 + -0.1371507029 + 0.0124232473 + -0.0511692339 + 0.2720752153 + -0.3188643047 + -0.2747704135 + -0.1426036890 + 0.2597064056 + -0.2554393688 + 0.1822420289 + 0.5278401179 + 0.0980614948 + -0.2023173027 + -0.0346307314 + 0.1454586515 + 0.0499358161 + -0.3025620612 + -0.0615975991 + -0.1344299547 + -0.2200005758 + 0.0613286471 + -0.0095641876 + 0.1077087090 + 0.0238586352 + 0.0900418907 + 0.1739544847 + -0.0403015175 + 0.0633257879 + 0.0598231882 + -0.0043880669 + 0.4304185740 + -0.2331181875 + 0.1449090428 + -0.2454187095 + -0.1682876393 + 0.1509626947 + -0.3338329016 + 0.1650067521 + 0.1653432182 + -0.3073306576 + 0.3124937274 + -0.1521119233 + 0.0447478080 + -0.1095822516 + -0.0238035401 + -0.0025984171 + -0.1025755475 + -0.0615939344 + -0.1482717020 + -0.0578191435 + 0.0915471638 + -0.0423972689 + 0.0441757511 + 0.1113012611 + -0.1172166503 + 0.2325309272 + -0.0895939091 + 0.1005929196 + -0.1384167043 + 0.2122254593 + 0.0714664070 + -0.2705822901 + 0.0118268280 + -0.2193245726 + 0.2431070294 + 0.1141446596 + -0.1867606865 + 0.1935099930 + 0.2209813140 + -0.2529433949 + 0.1440143975 + -0.0722829562 + -0.0598002212 + 0.0208649888 + 0.0577711911 + 0.0328625300 + -0.4509728043 + -0.1559953040 + -0.1223170768 + -0.2639953341 + 0.0548075896 + 0.0576850840 + 0.0786432581 + -0.0760044592 + 0.2492190636 + 0.0083271687 + 0.0283693425 + 0.0978297844 + -0.1222856258 + -0.0651284791 + -0.0178319910 + -0.0658492086 + -0.0677102135 + -0.1473605241 + -0.0197504678 + 0.0986096003 + -0.0466665163 + 0.0264603481 + 0.1290190457 + -0.1591221726 + 0.2329792336 + -0.0948194226 + 0.1127973166 + -0.2122030043 + -0.0036133367 + 0.2592597572 + -0.2275641658 + -0.0352099798 + -0.0510248230 + 0.2101184628 + 0.0068438583 + -0.1914768435 + 0.1580744693 + 0.3367138970 + -0.2758308964 + 0.1194249955 + -0.1189355850 + -0.0268126611 + 0.9203075660 + 0.7456691833 + 0.2222706793 + -0.1988471649 + 0.3739655052 + -0.3294855879 + 0.5728060471 + 0.0393707195 + 0.6439223591 + 0.5441672350 + -0.0135455178 + 0.6243344121 + -0.1346168015 + 0.4979660549 + -0.7870518947 + -0.5332850238 + -0.3587958597 + -0.1479196713 + -0.6215149074 + -0.7771744116 + -0.5163484113 + -0.1940326928 + 0.3175103040 + 0.4954133086 + -0.2761520547 + 0.3831963000 + 0.4605532208 + 0.3860955709 + 0.0378062514 + -0.1707804695 + -0.0435508038 + -0.0810929828 + -0.4526255338 + 0.2463436433 + -0.3273868010 + 0.3637041064 + 0.0724031602 + -0.1624640494 + 0.1892663892 + -0.1521606342 + 0.2815898854 + 0.1367806931 + -0.2829098452 + -0.0888158292 + -0.4768318121 + -0.0812336748 + 0.0034283591 + 1.0013113650 + 0.4150497899 + -0.1063706595 + 0.2857364395 + 0.0628422180 + -0.5849189818 + 0.3915753066 + -0.3741713347 + -0.1918341851 + -0.1663933130 + 0.2835631780 + -0.2939765787 + -0.2276334491 + 0.1039590962 + -0.3242652545 + 0.0186193017 + -0.1433616691 + -0.1613015297 + 0.0605507977 + -0.3616662631 + 0.0177685095 + -0.7604765543 + 0.0476406693 + 0.3468828079 + 0.2581321661 + -0.1937871932 + 0.2621700413 + 0.4630765087 + 0.8510017645 + 0.3689454032 + -0.4602175172 + -0.0066761804 + 0.7722044785 + -0.0305925950 + -0.7111077469 + -0.2776830879 + -0.5123830560 + 1.0439249658 + 0.2048119234 + -0.2821199655 + 0.2264540283 + -0.3373758126 + -0.3064677507 + 0.7312395462 + -0.0528935699 + 0.6398342791 + 0.3253160435 + -0.3344819542 + -0.2014156839 + -0.7466067836 + 0.0710261411 + -1.2018333087 + 0.6152880326 + 0.3473916962 + 0.5407951540 + 0.0516084216 + 0.1278888061 + 0.6017158483 + -0.1417335912 + 0.2143850072 + -0.1118223674 + -0.4201007154 + -0.4666319341 + 0.5337375625 + 0.3218953867 + 0.0944373628 + -0.9002175948 + 0.2591672154 + -0.3000104463 + 0.4861039688 + 0.0952490403 + -0.3920374309 + 0.0247337474 + -0.5106625667 + -0.1015746734 + 0.4126996028 + 0.1906749269 + 0.7667360527 + -0.2519091950 + -0.2538368872 + -0.3091588395 + 0.1743960227 + -0.0738386990 + 0.0954615004 + -0.6309371822 + 0.2845880292 + -0.0026901912 + -0.1206545296 + 0.0758079075 + 0.0010136892 + 0.1490356550 + 0.0021429510 + 0.1603305471 + -0.2690907146 + 0.0072183932 + 0.2317995676 + 0.3841513421 + -0.1435027077 + 0.1843797288 + 0.8279229355 + 0.1612532146 + 0.1261892740 + 0.0960014594 + -0.2441902221 + -0.0871481995 + 0.5670319559 + 0.1439771996 + 0.0873918284 + 0.5928485078 + 0.5222145033 + -0.2947982040 + 0.1572202719 + 0.1069671383 + -0.7922665695 + -0.1772334153 + -0.3776175949 + 0.2032090117 + -0.1847832635 + -0.1930693654 + -0.2188837767 + 0.3509390016 + -0.2170035072 + -0.4627849794 + 0.4561667716 + -0.3401245781 + -0.0231144919 + 0.1302318702 + -0.4121202672 + -0.5001609206 + 0.0843134021 + -0.0926861702 + 0.3255728108 + -0.1711697918 + -0.8780680929 + -0.3413916248 + 0.3916863656 + -0.6500525270 + -0.4044179063 + 0.2977145371 + -0.3145119048 + 0.5759574510 + 0.8617288100 + -0.4371884938 + 0.3023348726 + -0.3238457119 + 0.2568039620 + 0.0640803265 + 0.6770661325 + -0.2782708301 + -0.2097110502 + -0.1415992491 + -0.0746808521 + 0.4398888003 + -0.4949939471 + -0.2431396059 + -0.4795168393 + -0.0108472702 + 0.5038791106 + 0.5240696579 + -0.9252031009 + 0.3309561660 + 0.1440836156 + -0.3944453019 + 0.2948833127 + 0.0129818495 + 0.4223860733 + 0.0957712177 + 0.5006578292 + -0.2747709559 + -0.5699756136 + -0.7476578080 + 0.3753346881 + 0.4670965348 + 0.3435678002 + 0.0800265005 + -0.0211998040 + 0.0347383614 + 0.2070381583 + 0.0176409642 + -0.0088772683 + -0.6111740774 + -0.0290809661 + -0.3306605622 + 0.4799933221 + 0.1060321019 + -0.1373112089 + -0.5419840819 + -0.3688590619 + -0.1731587211 + -0.6552664178 + 0.1983996951 + -0.1075821292 + -0.0350305109 + -0.0159929994 + -0.1398821349 + 0.0720797163 + 0.0554322662 + 0.2405258084 + -0.2998280663 + 0.2220944588 + -0.2774169468 + 0.4108718462 + 0.0168266678 + 0.1893295294 + 0.2570022134 + -0.4562349824 + 0.0733776332 + -0.5885666954 + -0.0412252054 + 0.0377403884 + -1.0664772437 + -0.1060277409 + -0.2698892553 + 0.2826469476 + -0.2529006758 + -0.6399482527 + 1.3647214921 + -0.2285785734 + 0.1962570917 + 0.2684972608 + -0.1470008551 + -0.0341685014 + 0.2593568604 + 0.2522317733 diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-predict.log b/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-predict.log new file mode 100644 index 0000000000..290740ccdd --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-predict.log @@ -0,0 +1,42 @@ + +******************************************************************************* + +WELCOME TO n²p², A SOFTWARE PACKAGE FOR NEURAL NETWORK POTENTIALS! +------------------------------------------------------------------ + +n²p² version : v2.1.1-60-g4879eaf +------------------------------------------------------------ +Git branch : 4G-HDNNP-prediction +Git revision : 4879eaf6b871d899aeddd6392607574370819da2 +Compile date/time : May 9 2021 19:04:23 +------------------------------------------------------------ + +Please cite the following papers when publishing results obtained with n²p²: +------------------------------------------------------------------------------- + * General citation for n²p² and the LAMMPS interface: + + Singraber, A.; Behler, J.; Dellago, C. + Library-Based LAMMPS Implementation of High-Dimensional + Neural Network Potentials. + J. Chem. Theory Comput. 2019 15 (3), 1827–1840. + https://doi.org/10.1021/acs.jctc.8b00770 +------------------------------------------------------------------------------- + * Additionally, if you use the NNP training features of n²p²: + + Singraber, A.; Morawietz, T.; Behler, J.; Dellago, C. + Parallel Multistream Training of High-Dimensional Neural + Network Potentials. + J. Chem. Theory Comput. 2019, 15 (5), 3075–3092. + https://doi.org/10.1021/acs.jctc.8b01092 +------------------------------------------------------------------------------- + * Additionally, if polynomial symmetry functions are used: + + Bircher, M. P.; Singraber, A.; Dellago, C. + Improved Description of Atomic Environments Using Low-Cost + Polynomial Functions with Compact Support. + arXiv:2010.14414 [cond-mat, physics:physics] 2020. + https://arxiv.org/abs/2010.14414 +******************************************************************************* + +*** SETUP: SETTINGS FILE ****************************************************** + diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/energy.out b/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/energy.out new file mode 100644 index 0000000000..cb3e458040 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/energy.out @@ -0,0 +1,16 @@ +################################################################################ +# Energy comparison. +################################################################################ +# Col Name Description +################################################################################ +# 1 conf Configuration index (starting with 1). +# 2 natoms Number of atoms in configuration. +# 3 Eref Reference potential energy. +# 4 Ennp Potential energy predicted by NNP. +# 5 Ediff Difference in energy per atom between reference and NNP prediction. +# 6 E_offset Sum of atomic offset energies (included in column Ennp). +######################################################################################################################### +# 1 2 3 4 5 6 +# conf natoms Eref Ennp Ediff E_offset +######################################################################################################################### + 1 110 -5.4395981011999989E+04 -5.4395981231878977E+04 1.9988998908295551E-06 -5.4395942237152238E+04 diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/hardness.008.data b/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/hardness.008.data new file mode 100644 index 0000000000..73f58fb1d5 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/hardness.008.data @@ -0,0 +1 @@ + 12.9752105872 diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/hardness.012.data b/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/hardness.012.data new file mode 100644 index 0000000000..08edbd0457 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/hardness.012.data @@ -0,0 +1 @@ + 14.5786310784 diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/hardness.013.data b/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/hardness.013.data new file mode 100644 index 0000000000..2ef11b2fb7 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/hardness.013.data @@ -0,0 +1 @@ + 1.4392244883 diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/hardness.079.data b/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/hardness.079.data new file mode 100644 index 0000000000..68962ae7b3 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/hardness.079.data @@ -0,0 +1 @@ + 0.0175182304 diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/input.data b/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/input.data new file mode 100644 index 0000000000..0f12ed1200 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/input.data @@ -0,0 +1,117 @@ +begin +lattice 1.7097166001e+01 0.0000000000e+00 0.0000000000e+00 +lattice 0.0000000000e+00 1.7097166001e+01 0.0000000000e+00 +lattice 0.0000000000e+00 0.0000000000e+00 5.0000000001e+01 +atom -1.9775793498e-02 -6.4032231288e-02 2.0026111119e+01 Mg 3.8788494400e-01 0.0 4.0412140453e-03 7.0265869263e-03 -8.4677419696e-03 +atom 2.8784590473e+00 2.8904829958e+00 2.0053576907e+01 O -3.5909487600e-01 0.0 -3.5357067955e-03 -4.5792491166e-03 9.7973038610e-04 +atom 7.2652159693e-02 -1.6211222263e-02 2.4043132172e+01 O -3.4594157600e-01 0.0 -9.9524052388e-03 8.2613919709e-04 9.0438549577e-03 +atom 2.8780260733e+00 2.8998185635e+00 2.4032640394e+01 Mg 3.2864151400e-01 0.0 -4.1635240288e-03 -8.3031064753e-03 -7.5802494690e-03 +atom -5.6795412231e-02 -2.2440590601e-02 2.8111288946e+01 Mg 3.4539947400e-01 0.0 8.7251795163e-03 -6.4186986345e-05 -2.4363991342e-02 +atom 2.8421666140e+00 2.8834652149e+00 2.8032859289e+01 O -3.4176807600e-01 0.0 -4.0428635156e-04 -4.3146904728e-03 1.5444027344e-02 +atom 6.5214500558e-02 -3.8745751143e-02 3.2113867333e+01 O -3.0785905600e-01 0.0 -8.7729091934e-03 1.9519751482e-03 1.9968874099e-02 +atom 2.8332198764e+00 2.7977822229e+00 3.2113907679e+01 Mg 3.3011505400e-01 0.0 2.2963600668e-03 5.3318657122e-03 -1.5343107719e-02 +atom 1.9864553928e-02 1.0486013922e-02 3.6088078099e+01 Al 3.9917245400e-01 0.0 6.7803750166e-05 -7.0094514898e-04 1.5053560097e-02 +atom 2.7981764575e+00 2.8796998036e+00 3.6124511960e+01 O -2.8949547600e-01 0.0 3.6273019714e-03 -2.8183589325e-03 -7.9325270091e-03 +atom -8.4521774292e-03 -2.2604637714e-02 4.0153894391e+01 O -3.6598870600e-01 0.0 -5.8418150328e-04 2.0246535621e-03 -2.5173725174e-02 +atom 2.8234702698e+00 2.8619477366e+00 4.0124676317e+01 Mg 3.7450518400e-01 0.0 1.3973418832e-03 7.8928841829e-05 1.5591933809e-02 +atom -1.3119630546e-02 5.6888413584e+00 2.0013899747e+01 Mg 3.5809711400e-01 0.0 1.0417032765e-03 1.3876195467e-03 -1.2083096942e-02 +atom 2.8848335277e+00 8.5308909417e+00 1.9989943256e+01 O -3.9844002600e-01 0.0 -3.7448860438e-03 5.0357737828e-03 5.7879501668e-03 +atom 1.8241298201e-02 5.6837552365e+00 2.4026099826e+01 O -3.4215310600e-01 0.0 -2.8868044844e-03 2.3195077530e-03 1.1176398239e-02 +atom 2.9361062157e+00 8.4795591997e+00 2.4082757439e+01 Mg 3.2952672400e-01 0.0 -7.9282995215e-03 7.7984136030e-03 -1.5464891041e-02 +atom 1.6188356579e-02 5.6698041265e+00 2.8051270020e+01 Mg 3.3684778400e-01 0.0 2.2916383144e-03 4.1861975500e-03 -8.6622492722e-03 +atom 2.8977599905e+00 8.5660735578e+00 2.8036115495e+01 O -3.4409367600e-01 0.0 -3.3334995364e-03 -5.1017646429e-03 1.4470957486e-02 +atom 9.8433937020e-04 5.6927154290e+00 3.2118501962e+01 O -3.4614451600e-01 0.0 9.1005095975e-04 -4.0730943899e-03 4.9154030300e-03 +atom 2.8073628502e+00 8.5498039808e+00 3.2128399704e+01 Mg 3.3498536400e-01 0.0 1.6059193804e-03 2.0542016438e-03 -1.6551022033e-02 +atom -5.0996334501e-02 5.7492786883e+00 3.6121753734e+01 Mg 3.1982162400e-01 0.0 2.0618641544e-03 -3.0958082828e-03 5.5585234542e-03 +atom 2.9059518581e+00 8.5723518134e+00 3.6118083754e+01 O -3.1404623600e-01 0.0 6.9455266915e-03 -1.4599515105e-02 -4.8605312468e-03 +atom 5.2199900983e-04 5.6455106974e+00 4.0180597258e+01 O -4.0522186600e-01 0.0 7.6228232308e-04 7.0096828995e-03 -8.2712198059e-03 +atom 2.8610732470e+00 8.5614353199e+00 4.0139419524e+01 Mg 3.8989854400e-01 0.0 -1.8149964341e-03 3.0632250705e-03 1.2872167566e-02 +atom -3.9339238487e-02 1.1415957378e+01 1.9959977720e+01 Mg 4.3559881400e-01 0.0 5.0407268883e-03 -4.9856774589e-03 7.3154652172e-04 +atom 2.9183726113e+00 1.4291678042e+01 1.9988445497e+01 O -3.9816017600e-01 0.0 -9.0864151516e-03 -6.5665931399e-03 2.3483399976e-03 +atom -2.1271587207e-02 1.1421205582e+01 2.4027048544e+01 O -3.4569412600e-01 0.0 -1.6480077969e-03 -2.5662981317e-03 8.0363346320e-03 +atom 2.9026486927e+00 1.4185336528e+01 2.4050086987e+01 Mg 3.2444578400e-01 0.0 -6.8689188539e-03 3.2051673130e-03 -1.0907852568e-02 +atom -5.1509735258e-02 1.1382810885e+01 2.8094293015e+01 Mg 3.3699468400e-01 0.0 1.0337570946e-02 -2.4454976218e-03 -1.5847585775e-02 +atom 2.9119668371e+00 1.4181088046e+01 2.8044752601e+01 O -3.4257456600e-01 0.0 -8.2941301304e-03 6.6795718730e-03 1.4777589094e-02 +atom 1.0413278368e-02 1.1323763827e+01 3.2100372838e+01 O -3.4337754600e-01 0.0 -4.7694216653e-03 8.0178829511e-03 7.6432220993e-03 +atom 2.7888050607e+00 1.4200832470e+01 3.2081624640e+01 Mg 3.3130130400e-01 0.0 1.3617006170e-02 -3.0759183427e-03 -9.3055525579e-03 +atom -5.2366574815e-03 1.1380297134e+01 3.6148026784e+01 Mg 3.2297365400e-01 0.0 4.1066729168e-03 2.2768915629e-05 3.9804170447e-03 +atom 2.8964801357e+00 1.4225437477e+01 3.6102833042e+01 O -3.1847690600e-01 0.0 -1.5460639298e-02 1.3193699226e-02 -5.8103963873e-03 +atom -4.8130810704e-02 1.1455866520e+01 4.0155035313e+01 O -4.0505696600e-01 0.0 3.7970831683e-03 -6.3408931789e-03 -7.8798399309e-03 +atom 2.8743271236e+00 1.4294384262e+01 4.0132651036e+01 Mg 3.8473278400e-01 0.0 -2.4948861758e-03 -7.5442135624e-03 1.0956968603e-02 +atom 5.7360837333e+00 -1.4033161883e-02 2.0040227467e+01 Mg 3.7834282400e-01 0.0 -3.1145522209e-03 4.7039978880e-03 -9.5377403839e-03 +atom 8.5193853072e+00 2.8764031199e+00 1.9994398985e+01 O -3.9950044600e-01 0.0 4.0226856182e-03 -1.0833243234e-03 7.0920793159e-03 +atom 5.6375475999e+00 -4.0667772549e-02 2.4029267612e+01 O -3.4229819600e-01 0.0 8.2987266746e-03 5.1601950377e-03 1.3653884031e-02 +atom 8.5444746323e+00 2.8328648158e+00 2.4073209126e+01 Mg 3.3553648400e-01 0.0 -1.1939707021e-03 3.5132870514e-04 -1.7099589602e-02 +atom 5.6374929679e+00 8.9788629595e-03 2.8040190972e+01 Mg 3.3864572400e-01 0.0 3.1101976032e-03 -4.7262982395e-03 -8.3170798198e-03 +atom 8.5205746819e+00 2.8135749087e+00 2.8097702553e+01 O -3.3886362600e-01 0.0 3.7845103628e-03 5.8571539814e-03 6.9679588563e-03 +atom 5.7090540565e+00 1.6821528168e-02 3.2068389906e+01 O -3.4666686600e-01 0.0 -3.1239594304e-03 4.1799787804e-04 9.7581195600e-03 +atom 8.5099907612e+00 2.8387661466e+00 3.2089405586e+01 Mg 3.3338522400e-01 0.0 4.5954450282e-03 -3.2823725103e-03 -7.8829159998e-03 +atom 5.7491607505e+00 2.6551802873e-02 3.6161801185e+01 Mg 3.2062906400e-01 0.0 -4.1993310165e-03 -4.5241656508e-03 -9.8132859281e-04 +atom 8.5696933090e+00 2.8243981820e+00 3.6095548904e+01 O -3.1752737600e-01 0.0 -1.1989515676e-02 1.2992190124e-02 -4.1340044842e-03 +atom 5.6004605747e+00 -3.9012674939e-02 4.0102869653e+01 O -4.0424763600e-01 0.0 9.1904512527e-03 8.0531063374e-03 -4.3266832980e-03 +atom 8.5839177868e+00 2.8525893410e+00 4.0129186941e+01 Mg 3.9453091400e-01 0.0 -8.9551899583e-04 -1.2966259170e-03 1.1905612997e-02 +atom 5.6735244868e+00 5.6849201959e+00 1.9979804725e+01 Mg 3.6383293400e-01 0.0 4.5971562540e-03 2.1902624151e-03 -9.8381440608e-03 +atom 8.5832999976e+00 8.5656793232e+00 1.9987182839e+01 O -3.9964279600e-01 0.0 -1.8118615688e-03 4.3394088546e-03 1.8180132199e-03 +atom 5.7075209596e+00 5.6897493150e+00 2.4036549652e+01 O -3.4040861600e-01 0.0 3.2875388794e-03 -1.8092081345e-03 1.0919704276e-02 +atom 8.6020291474e+00 8.5486919149e+00 2.3965788409e+01 Mg 3.2910246400e-01 0.0 -6.5282823297e-03 -1.9398922850e-05 -7.6593529797e-03 +atom 5.7493104546e+00 5.6905967816e+00 2.8035716479e+01 Mg 3.3820629400e-01 0.0 -6.9332970705e-03 2.1950535253e-03 -1.1109486024e-02 +atom 8.5305642648e+00 8.5336383576e+00 2.8041326565e+01 O -3.4017292600e-01 0.0 6.2200847315e-03 -2.1695478471e-03 1.4204631174e-02 +atom 5.6467260935e+00 5.6755829275e+00 3.2090861072e+01 O -3.0795973600e-01 0.0 5.3782896637e-03 2.2777776459e-03 2.4895982323e-02 +atom 8.5337005863e+00 8.5466174493e+00 3.2081751157e+01 Mg 3.3673371400e-01 0.0 -9.4849000381e-04 1.9614202195e-03 -1.0185315242e-02 +atom 5.6610188849e+00 5.6993559450e+00 3.6064080941e+01 Al 3.9695487400e-01 0.0 2.0843440953e-03 5.4869365378e-03 1.3686507699e-02 +atom 8.5010303798e+00 8.5362875267e+00 3.6131963187e+01 O -2.9557145600e-01 0.0 3.0568550055e-04 -1.8106929285e-03 -1.0374877539e-02 +atom 5.6984002350e+00 5.7462274801e+00 4.0178786901e+01 O -3.6865153600e-01 0.0 -1.4045906970e-04 -5.9452336267e-03 -2.4798495009e-02 +atom 8.5592887234e+00 8.5947597306e+00 4.0146193152e+01 Mg 3.7318686400e-01 0.0 -1.1433119464e-03 -3.5399292035e-03 1.3056911106e-02 +atom 5.6032739042e+00 1.1399683984e+01 1.9913916443e+01 Mg 4.3835344400e-01 0.0 6.6418467348e-03 -1.1775122828e-03 3.1477360114e-03 +atom 8.5029228270e+00 1.4343324046e+01 2.0023014406e+01 O -3.9907663600e-01 0.0 7.2713665230e-03 -1.1173914494e-02 1.7166732560e-03 +atom 5.6720512753e+00 1.1358988262e+01 2.4060251956e+01 O -3.4351320600e-01 0.0 7.0636885577e-03 1.6039809108e-03 4.6649418728e-03 +atom 8.5254411798e+00 1.4231011829e+01 2.4012346344e+01 Mg 3.3264691400e-01 0.0 -1.3993287519e-04 1.1852947065e-03 -7.4662349067e-03 +atom 5.7426630600e+00 1.1378874680e+01 2.8023933603e+01 Mg 3.3174515400e-01 0.0 -3.6900886505e-03 1.8336596819e-03 -5.5396560217e-03 +atom 8.6362523685e+00 1.4255022857e+01 2.8036097202e+01 O -3.4397266600e-01 0.0 -5.0705193303e-03 -7.5718061593e-04 1.1779551880e-02 +atom 5.7117658322e+00 1.1454697101e+01 3.2073160784e+01 O -3.4651384600e-01 0.0 2.1618711944e-03 -7.4378623137e-03 8.9025832048e-03 +atom 8.5246584175e+00 1.4270581047e+01 3.2102696917e+01 Mg 3.3500711400e-01 0.0 -3.8221904068e-03 2.1794735203e-03 -1.2919341424e-02 +atom 5.7186666391e+00 1.1422359335e+01 3.6101213660e+01 Mg 3.2162119400e-01 0.0 -2.1102349976e-03 6.9409950913e-04 6.0550268388e-03 +atom 8.5627598477e+00 1.4273198941e+01 3.6166519038e+01 O -3.1534753600e-01 0.0 1.2512748219e-02 -1.2697967497e-02 -1.3121498323e-02 +atom 5.7264381750e+00 1.1398781375e+01 4.0260042284e+01 O -4.0657984600e-01 0.0 -1.9984775388e-03 6.5175188640e-04 -1.2874514248e-02 +atom 8.5102664156e+00 1.4232221424e+01 4.0091178051e+01 Mg 3.8243331400e-01 0.0 2.3236357718e-04 3.0747797589e-03 1.6241732204e-02 +atom 1.1401532344e+01 4.5076087540e-02 2.0029059110e+01 Mg 4.2144506400e-01 0.0 -2.6338069933e-03 1.8692072892e-03 -7.1830928865e-03 +atom 1.4239757122e+01 2.8608573080e+00 1.9951038844e+01 O -3.9885712600e-01 0.0 -6.7963033186e-04 -3.3978674162e-03 1.0028046590e-02 +atom 1.1393443466e+01 -4.2770168300e-04 2.4001081706e+01 O -3.4229476600e-01 0.0 2.0189146226e-03 9.1299232460e-04 1.4398345789e-02 +atom 1.4231685554e+01 2.8864018680e+00 2.4021645383e+01 Mg 3.3282959400e-01 0.0 3.8787517487e-03 -2.8789314967e-03 -1.2767519873e-02 +atom 1.1402686003e+01 3.9371628390e-02 2.8113584925e+01 Mg 3.3652098400e-01 0.0 -3.2700826696e-03 -6.2824640544e-03 -1.5263318317e-02 +atom 1.4244927525e+01 2.8375641675e+00 2.8036863637e+01 O -3.3851908600e-01 0.0 -1.3208680593e-03 -5.9644746145e-04 1.4148312919e-02 +atom 1.1395989211e+01 4.7920427509e-03 3.2086785538e+01 O -3.4427758600e-01 0.0 4.7319631798e-03 -7.9854064381e-04 8.2523928680e-03 +atom 1.4238799238e+01 2.8820363931e+00 3.2090336900e+01 Mg 3.3852211400e-01 0.0 -1.2291432619e-03 1.8897942996e-03 -5.9334117928e-03 +atom 1.1420507253e+01 1.8697459157e-02 3.6120652572e+01 Mg 3.2123483400e-01 0.0 -1.2722942429e-03 7.4047551684e-04 5.9269917397e-03 +atom 1.4268517750e+01 2.8561106375e+00 3.6168027133e+01 O -3.1630029600e-01 0.0 9.9977910458e-03 -1.4624310110e-02 -1.2145468097e-02 +atom 1.1414591957e+01 -8.2592458544e-02 4.0173253651e+01 O -4.0620398600e-01 0.0 -2.6302655582e-03 6.6918761996e-03 -8.7626692688e-03 +atom 1.4256298422e+01 2.8717039194e+00 4.0140854601e+01 Mg 3.8601067400e-01 0.0 -2.8596898963e-03 -1.4777345476e-03 1.2289643997e-02 +atom 1.1393721861e+01 5.7236951244e+00 2.0010035088e+01 Mg 4.2033274400e-01 0.0 -8.1139904315e-04 -3.0861963554e-03 -7.3630749684e-03 +atom 1.4257639788e+01 8.4981605285e+00 1.9925047364e+01 O -3.9897923600e-01 0.0 -1.7423814112e-03 8.5171378710e-03 8.0062458716e-03 +atom 1.1373306754e+01 5.7232945403e+00 2.3983895820e+01 O -3.4182347600e-01 0.0 4.0244773526e-03 -2.4137289154e-03 1.8159649360e-02 +atom 1.4251016393e+01 8.5961130012e+00 2.4011062539e+01 Mg 3.3498552400e-01 0.0 4.4389163746e-03 -4.4172058062e-03 -9.4928399393e-03 +atom 1.1392303111e+01 5.6922237034e+00 2.8086502355e+01 Mg 3.4501975400e-01 0.0 1.8134973837e-03 2.6779993312e-03 -1.2349980602e-02 +atom 1.4307995467e+01 8.5052796177e+00 2.8127594522e+01 O -3.4156871600e-01 0.0 -7.9013844901e-03 2.5678006408e-03 3.0349451961e-03 +atom 1.1467787838e+01 5.7303018143e+00 3.2140124452e+01 O -3.4440377600e-01 0.0 -1.1083574237e-02 -3.6233205620e-03 5.7329971301e-04 +atom 1.4223684114e+01 8.5394621152e+00 3.2083417385e+01 Mg 3.2495508400e-01 0.0 7.0578324494e-03 -4.2671290167e-03 -7.2611099535e-03 +atom 1.1398360231e+01 5.6984501048e+00 3.6109137659e+01 Mg 3.1960005400e-01 0.0 -6.5266005394e-05 4.8167648923e-04 7.8354922050e-03 +atom 1.4243599161e+01 8.4926708934e+00 3.6111924268e+01 O -3.1767765600e-01 0.0 -9.4029885467e-03 1.7964035274e-02 -4.5031305790e-03 +atom 1.1387116342e+01 5.7224672938e+00 4.0150551843e+01 O -4.0551030600e-01 0.0 2.9192985592e-04 -2.0199560577e-03 -6.7187072234e-03 +atom 1.4251826367e+01 8.5541300360e+00 4.0169736719e+01 Mg 3.8899702400e-01 0.0 1.3419741060e-03 -3.7739771689e-03 9.1943222875e-03 +atom 1.1397087406e+01 1.1432029951e+01 1.9991521329e+01 Mg 4.3234339400e-01 0.0 -2.9331678203e-03 -2.3537332479e-03 -3.5884246025e-03 +atom 1.4222100486e+01 1.4237423386e+01 1.9890837446e+01 O -3.9647633600e-01 0.0 1.2213495570e-04 -8.6001771121e-04 9.1625308313e-03 +atom 1.1397172085e+01 1.1362254484e+01 2.4106729256e+01 O -3.4142175600e-01 0.0 2.0876450668e-03 4.4046296191e-03 2.7239861311e-04 +atom 1.4223050564e+01 1.4272733426e+01 2.4026767277e+01 Mg 3.3476471400e-01 0.0 5.0484460649e-03 -9.0630921718e-04 -9.3487312430e-03 +atom 1.1412415162e+01 1.1398466358e+01 2.8036581274e+01 Mg 3.3912875400e-01 0.0 -2.3330411841e-03 -2.8659618461e-04 -1.1392465406e-02 +atom 1.4265352610e+01 1.4216093689e+01 2.8052093903e+01 O -3.3926433600e-01 0.0 -6.8569593497e-04 3.6447957468e-03 1.5464750274e-02 +atom 1.1401696599e+01 1.1369599225e+01 3.2083243398e+01 O -3.0799256600e-01 0.0 -1.8796304720e-04 3.6748951931e-03 2.3090729543e-02 +atom 1.4233083328e+01 1.4215807831e+01 3.2083725032e+01 Mg 3.3553753400e-01 0.0 6.4488285943e-04 1.0481239340e-03 -1.1624902137e-02 +atom 1.1446195847e+01 1.1455486685e+01 3.6062830566e+01 Al 3.9603740400e-01 0.0 -3.7845126362e-03 -5.5501858565e-03 1.3573459514e-02 +atom 1.4275939497e+01 1.4231407235e+01 3.6076973257e+01 O -2.8918410600e-01 0.0 -2.8119721838e-03 5.1917246104e-04 -6.1571751814e-03 +atom 1.1412436308e+01 1.1399368513e+01 4.0122450030e+01 O -3.6358139600e-01 0.0 -8.7882158509e-04 -9.1956096436e-04 -2.2866358560e-02 +atom 1.4206953179e+01 1.4201432515e+01 4.0151366429e+01 Mg 3.7335335400e-01 0.0 3.7450445387e-03 5.1525057893e-03 1.4302349011e-02 +atom 2.7674441650e+00 3.2676547854e+00 1.5266538963e+01 Au -1.8129486000e-02 0.0 4.7752095368e-04 -2.2142671411e-03 5.1007575752e-02 +atom 2.7884963173e+00 3.1844017731e+00 1.0716139442e+01 Au -2.1088749600e-01 0.0 -3.8108279331e-05 1.9467681277e-04 -4.1132711694e-02 +energy -5.4395981012e+04 +charge 0.0000000000e+00 +end diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/input.nn b/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/input.nn new file mode 100644 index 0000000000..3ec83d0c01 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/input.nn @@ -0,0 +1,391 @@ +## ############################################################# +### This is the input file for RuNNer +### ############################################################# +### General remarks: +### - commands can be switched off by using the # character at the BEGINNING of the line +### - the input file can be structured by blank lines and comment lines +### - the order of the keywords is arbitrary +### - if keywords are missing, default values will be used and written to runner.out +### - if mandatory keywords or keyword options are missing, RuNNer will stop with an error message + +### THIS INPUT.NN IS AN EXAMPLE, IT IS NOT A REALISTIC CASE +### It contains only a subset of all keywords + +######################################################################################################################## +### general keywords +######################################################################################################################## + +nnp_generation 4 +use_electrostatics +use_short_nn +use_short_forces +precondition_weights +#regularize_fit_param 1.e-4 +runner_mode 2 +epochs 100 +#epochs 25 + +number_of_elements 4 +elements Al O Mg Au + +initial_hardness O 1.0 +initial_hardness Mg 1.0 +initial_hardness Al 1.0 +initial_hardness Au 1.0 + +fixed_gausswidth Mg 4.289 +fixed_gausswidth O 2.872 +fixed_gausswidth Al 3.477 +fixed_gausswidth Au 3.288 + +screen_electrostatics 3.2 8.0 + +parallel_mode 1 +random_seed 12346 +random_number_type 5 + +remove_atom_energies +atom_energy O -75.29000258799172 +atom_energy Mg -200.61689378490792 +atom_energy Au -19684.765036573383 +atom_energy Al -243.09681374120558 + +energy_threshold 100.0d0 +bond_threshold 0.4d0 +ewald_prec 1.e-6 +# + +######################################################################################################################## +### NN structure of the short-range NN +######################################################################################################################## +global_hidden_layers_short 2 +global_nodes_short 15 15 +global_activation_short t t l +global_hidden_layers_electrostatic 2 +global_nodes_electrostatic 15 15 +global_activation_electrostatic t t l + +######################################################################################################################## +### symmetry function generation ( mode 1): +######################################################################################################################## +test_fraction 0.1 + +######################################################################################################################## +### symmetry function definitions (all modes): +######################################################################################################################## +cutoff_type 2 + +symfunction Mg 2 Mg 0.000000 0.000000 8.000000 +symfunction Mg 2 Mg 0.001000 0.000000 8.000000 +symfunction Mg 2 Mg 0.002000 0.000000 8.000000 +symfunction Mg 2 Mg 0.003000 0.000000 8.000000 +symfunction Mg 2 Mg 0.004000 0.000000 8.000000 +symfunction Mg 2 Mg 0.005000 0.000000 8.000000 + + +symfunction O 2 Mg 0.000000 0.000000 8.000000 +symfunction O 2 Mg 0.004000 0.000000 8.000000 +symfunction O 2 Mg 0.007000 0.000000 8.000000 +symfunction O 2 Mg 0.010000 0.000000 8.000000 +symfunction O 2 Mg 0.014000 0.000000 8.000000 +symfunction O 2 Mg 0.018000 0.000000 8.000000 + +symfunction Mg 2 O 0.000000 0.000000 8.000000 +symfunction Mg 2 O 0.004000 0.000000 8.000000 +symfunction Mg 2 O 0.007000 0.000000 8.000000 +symfunction Mg 2 O 0.010000 0.000000 8.000000 +symfunction Mg 2 O 0.014000 0.000000 8.000000 +symfunction Mg 2 O 0.018000 0.000000 8.000000 + +symfunction O 2 O 0.000000 0.000000 8.000000 +symfunction O 2 O 0.001000 0.000000 8.000000 +symfunction O 2 O 0.002000 0.000000 8.000000 +symfunction O 2 O 0.003000 0.000000 8.000000 +symfunction O 2 O 0.004000 0.000000 8.000000 +symfunction O 2 O 0.005000 0.000000 8.000000 + +symfunction Mg 2 Au 0.000000 0.000000 8.000000 +symfunction Mg 2 Au 0.001000 0.000000 8.000000 +symfunction Mg 2 Au 0.002000 0.000000 8.000000 +symfunction Mg 2 Au 0.003000 0.000000 8.000000 +symfunction Mg 2 Au 0.004000 0.000000 8.000000 +symfunction Mg 2 Au 0.005000 0.000000 8.000000 + +symfunction Au 2 Mg 0.000000 0.000000 8.000000 +symfunction Au 2 Mg 0.001000 0.000000 8.000000 +symfunction Au 2 Mg 0.002000 0.000000 8.000000 +symfunction Au 2 Mg 0.003000 0.000000 8.000000 +symfunction Au 2 Mg 0.004000 0.000000 8.000000 +symfunction Au 2 Mg 0.005000 0.000000 8.000000 + + +symfunction Au 2 O 0.000000 0.000000 8.000000 +symfunction Au 2 O 0.004000 0.000000 8.000000 +symfunction Au 2 O 0.008000 0.000000 8.000000 +symfunction Au 2 O 0.013000 0.000000 8.000000 +symfunction Au 2 O 0.018000 0.000000 8.000000 +symfunction Au 2 O 0.024000 0.000000 8.000000 + +symfunction O 2 Au 0.000000 0.000000 8.000000 +symfunction O 2 Au 0.004000 0.000000 8.000000 +symfunction O 2 Au 0.008000 0.000000 8.000000 +symfunction O 2 Au 0.013000 0.000000 8.000000 +symfunction O 2 Au 0.018000 0.000000 8.000000 +symfunction O 2 Au 0.024000 0.000000 8.000000 + +symfunction Au 2 Au 0.000000 0.000000 8.000000 +symfunction Au 2 Au 0.004000 0.000000 8.000000 +symfunction Au 2 Au 0.008000 0.000000 8.000000 +symfunction Au 2 Au 0.012000 0.000000 8.000000 +symfunction Au 2 Au 0.017000 0.000000 8.000000 +symfunction Au 2 Au 0.022000 0.000000 8.000000 + + +symfunction O 2 Al 0.000000 0.000000 8.000000 +symfunction O 2 Al 0.003000 0.000000 8.000000 +symfunction O 2 Al 0.005000 0.000000 8.000000 +symfunction O 2 Al 0.008000 0.000000 8.000000 +symfunction O 2 Al 0.011000 0.000000 8.000000 +symfunction O 2 Al 0.014000 0.000000 8.000000 + +symfunction Al 2 O 0.000000 0.000000 8.000000 +symfunction Al 2 O 0.003000 0.000000 8.000000 +symfunction Al 2 O 0.005000 0.000000 8.000000 +symfunction Al 2 O 0.008000 0.000000 8.000000 +symfunction Al 2 O 0.011000 0.000000 8.000000 +symfunction Al 2 O 0.014000 0.000000 8.000000 + +symfunction Al 2 Mg 0.000000 0.000000 8.000000 +symfunction Al 2 Mg 0.001000 0.000000 8.000000 +symfunction Al 2 Mg 0.002000 0.000000 8.000000 +symfunction Al 2 Mg 0.003000 0.000000 8.000000 +symfunction Al 2 Mg 0.004000 0.000000 8.000000 +symfunction Al 2 Mg 0.005000 0.000000 8.000000 + +symfunction Mg 2 Al 0.000000 0.000000 8.000000 +symfunction Mg 2 Al 0.001000 0.000000 8.000000 +symfunction Mg 2 Al 0.002000 0.000000 8.000000 +symfunction Mg 2 Al 0.003000 0.000000 8.000000 +symfunction Mg 2 Al 0.004000 0.000000 8.000000 +symfunction Mg 2 Al 0.005000 0.000000 8.000000 + +#symfunction Al 2 Al 0.000000 0.000000 8.000000 +#symfunction Al 2 Al 0.001000 0.000000 8.000000 +#symfunction Al 2 Al 0.002000 0.000000 8.000000 +#symfunction Al 2 Al 0.003000 0.000000 8.000000 +#symfunction Al 2 Al 0.004000 0.000000 8.000000 +#symfunction Al 2 Al 0.005000 0.000000 8.000000 + + +symfunction Mg 3 Mg Mg 0.0 1.0 1.0 8.0 +symfunction Mg 3 Mg Mg 0.0 1.0 2.0 8.0 +symfunction Mg 3 Mg Mg 0.0 1.0 4.0 8.0 +#symfunction Mg 3 Mg Mg 0.0 1.0 8.0 8.0 +symfunction Mg 3 Mg Mg 0.0 -1.0 1.0 8.0 +#symfunction Mg 3 Mg Mg 0.0 -1.0 2.0 8.0 + +symfunction Mg 3 Mg O 0.0 1.0 1.0 8.0 +symfunction Mg 3 Mg O 0.0 1.0 2.0 8.0 +symfunction Mg 3 Mg O 0.0 1.0 4.0 8.0 +symfunction Mg 3 Mg O 0.0 1.0 8.0 8.0 +symfunction Mg 3 Mg O 0.0 -1.0 1.0 8.0 +symfunction Mg 3 Mg O 0.0 -1.0 2.0 8.0 +#symfunction Mg 3 Mg O 0.0 -1.0 4.0 8.0 +#symfunction Mg 3 Mg O 0.0 -1.0 8.0 8.0 + +#symfunction Mg 3 Mg Al 0.0 1.0 1.0 8.0 +#symfunction Mg 3 Mg Al 0.0 1.0 2.0 8.0 +#symfunction Mg 3 Mg Al 0.0 -1.0 1.0 8.0 +#symfunction Mg 3 Mg Al 0.0 -1.0 2.0 8.0 + +#symfunction Mg 3 Mg Au 0.0 1.0 1.0 8.0 +#symfunction Mg 3 Mg Au 0.0 1.0 2.0 8.0 +#symfunction Mg 3 Mg Au 0.0 -1.0 1.0 8.0 +#symfunction Mg 3 Mg Au 0.0 -1.0 2.0 8.0 + +symfunction Mg 3 O O 0.0 1.0 1.0 8.0 +symfunction Mg 3 O O 0.0 1.0 2.0 8.0 +symfunction Mg 3 O O 0.0 1.0 4.0 8.0 +#symfunction Mg 3 O O 0.0 1.0 8.0 8.0 +symfunction Mg 3 O O 0.0 -1.0 1.0 8.0 +symfunction Mg 3 O O 0.0 -1.0 2.0 8.0 +symfunction Mg 3 O O 0.0 -1.0 4.0 8.0 +#symfunction Mg 3 O O 0.0 -1.0 8.0 8.0 + +symfunction Mg 3 O Al 0.0 1.0 1.0 8.0 +symfunction Mg 3 O Al 0.0 1.0 2.0 8.0 +symfunction Mg 3 O Al 0.0 1.0 4.0 8.0 +symfunction Mg 3 O Al 0.0 1.0 8.0 8.0 +symfunction Mg 3 O Al 0.0 -1.0 1.0 8.0 +#symfunction Mg 3 O Al 0.0 -1.0 2.0 8.0 + +symfunction Mg 3 O Au 0.0 1.0 1.0 8.0 +symfunction Mg 3 O Au 0.0 1.0 2.0 8.0 +symfunction Mg 3 O Au 0.0 1.0 4.0 8.0 +symfunction Mg 3 O Au 0.0 1.0 8.0 8.0 +symfunction Mg 3 O Au 0.0 -1.0 1.0 8.0 +symfunction Mg 3 O Au 0.0 -1.0 2.0 8.0 + +#symfunction Mg 3 Al Al 0.0 1.0 1.0 8.0 +#symfunction Mg 3 Al Al 0.0 1.0 2.0 8.0 + +#symfunction Mg 3 Au Au 0.0 1.0 1.0 8.0 +#symfunction Mg 3 Au Au 0.0 1.0 2.0 8.0 +#symfunction Mg 3 Au Au 0.0 -1.0 1.0 8.0 +#symfunction Mg 3 Au Au 0.0 -1.0 2.0 8.0 + + + +symfunction O 3 Mg Mg 0.0 1.0 1.0 8.0 +symfunction O 3 Mg Mg 0.0 1.0 2.0 8.0 +symfunction O 3 Mg Mg 0.0 1.0 4.0 8.0 +#symfunction O 3 Mg Mg 0.0 1.0 8.0 8.0 +symfunction O 3 Mg Mg 0.0 -1.0 1.0 8.0 +symfunction O 3 Mg Mg 0.0 -1.0 2.0 8.0 +symfunction O 3 Mg Mg 0.0 -1.0 4.0 8.0 +#symfunction O 3 Mg Mg 0.0 -1.0 8.0 8.0 + +symfunction O 3 Mg O 0.0 1.0 1.0 8.0 +symfunction O 3 Mg O 0.0 1.0 2.0 8.0 +symfunction O 3 Mg O 0.0 1.0 4.0 8.0 +symfunction O 3 Mg O 0.0 1.0 8.0 8.0 +symfunction O 3 Mg O 0.0 -1.0 1.0 8.0 +symfunction O 3 Mg O 0.0 -1.0 2.0 8.0 +#symfunction O 3 Mg O 0.0 -1.0 4.0 8.0 +#symfunction O 3 Mg O 0.0 -1.0 8.0 8.0 + +symfunction O 3 Mg Al 0.0 1.0 1.0 8.0 +symfunction O 3 Mg Al 0.0 1.0 2.0 8.0 +symfunction O 3 Mg Al 0.0 1.0 4.0 8.0 +#symfunction O 3 Mg Al 0.0 1.0 8.0 8.0 +symfunction O 3 Mg Al 0.0 -1.0 1.0 8.0 +symfunction O 3 Mg Al 0.0 -1.0 2.0 8.0 +symfunction O 3 Mg Al 0.0 -1.0 4.0 8.0 +#symfunction O 3 Mg Al 0.0 -1.0 8.0 8.0 + +symfunction O 3 Mg Au 0.0 1.0 1.0 8.0 +symfunction O 3 Mg Au 0.0 1.0 2.0 8.0 +symfunction O 3 Mg Au 0.0 -1.0 1.0 8.0 +symfunction O 3 Mg Au 0.0 -1.0 2.0 8.0 + +symfunction O 3 O O 0.0 1.0 1.0 8.0 +symfunction O 3 O O 0.0 1.0 2.0 8.0 +symfunction O 3 O O 0.0 -1.0 1.0 8.0 + +symfunction O 3 O Al 0.0 1.0 1.0 8.0 +symfunction O 3 O Al 0.0 1.0 2.0 8.0 +symfunction O 3 O Al 0.0 -1.0 1.0 8.0 +symfunction O 3 O Al 0.0 -1.0 2.0 8.0 + +#symfunction O 3 O Au 0.0 1.0 1.0 8.0 + + + + +symfunction Al 3 Mg Mg 0.0 1.0 1.0 8.0 +#symfunction Al 3 Mg Mg 0.0 1.0 2.0 8.0 +#symfunction Al 3 Mg Mg 0.0 -1.0 1.0 8.0 +#symfunction Al 3 Mg Mg 0.0 -1.0 2.0 8.0 + +symfunction Al 3 Mg O 0.0 1.0 1.0 8.0 +symfunction Al 3 Mg O 0.0 1.0 2.0 8.0 +symfunction Al 3 Mg O 0.0 -1.0 1.0 8.0 +#symfunction Al 3 Mg O 0.0 -1.0 2.0 8.0 + +#symfunction Al 3 Mg Al 0.0 1.0 1.0 8.0 +#symfunction Al 3 Mg Al 0.0 1.0 2.0 8.0 +#symfunction Al 3 Mg Al 0.0 -1.0 1.0 8.0 +#symfunction Al 3 Mg Al 0.0 -1.0 2.0 8.0 + +symfunction Al 3 O O 0.0 1.0 1.0 8.0 +symfunction Al 3 O O 0.0 1.0 2.0 8.0 +symfunction Al 3 O O 0.0 -1.0 1.0 8.0 +symfunction Al 3 O O 0.0 -1.0 2.0 8.0 + +#symfunction Al 3 O Al 0.0 1.0 1.0 8.0 +#symfunction Al 3 O Al 0.0 1.0 2.0 8.0 +#symfunction Al 3 O Al 0.0 -1.0 1.0 8.0 +#symfunction Al 3 O Al 0.0 -1.0 2.0 8.0 + +#symfunction Al 3 Al Al 0.0 1.0 1.0 8.0 +#symfunction Al 3 Al Al 0.0 1.0 2.0 8.0 +#symfunction Al 3 Al Al 0.0 -1.0 1.0 8.0 +#symfunction Al 3 Al Al 0.0 -1.0 2.0 8.0 + + + +symfunction Au 3 Mg Mg 0.0 1.0 1.0 8.0 +symfunction Au 3 Mg Mg 0.0 1.0 2.0 8.0 +#symfunction Au 3 Mg Mg 0.0 -1.0 1.0 8.0 +#symfunction Au 3 Mg Mg 0.0 -1.0 2.0 8.0 + +symfunction Au 3 Mg O 0.0 1.0 1.0 8.0 +symfunction Au 3 Mg O 0.0 1.0 2.0 8.0 +symfunction Au 3 Mg O 0.0 -1.0 1.0 8.0 +symfunction Au 3 Mg O 0.0 -1.0 2.0 8.0 + +#symfunction Au 3 Mg Au 0.0 1.0 1.0 8.0 +#symfunction Au 3 Mg Au 0.0 1.0 2.0 8.0 +#symfunction Au 3 Mg Au 0.0 -1.0 1.0 8.0 +#symfunction Au 3 Mg Au 0.0 -1.0 2.0 8.0 + +symfunction Au 3 O O 0.0 1.0 1.0 8.0 +#symfunction Au 3 O O 0.0 1.0 2.0 8.0 +#symfunction Au 3 O O 0.0 -1.0 1.0 8.0 +#symfunction Au 3 O O 0.0 -1.0 2.0 8.0 + +#symfunction Au 3 O Au 0.0 1.0 1.0 8.0 +#symfunction Au 3 O Au 0.0 1.0 2.0 8.0 +symfunction Au 3 O Au 0.0 1.0 -1.0 8.0 +symfunction Au 3 O Au 0.0 1.0 -2.0 8.0 + +#symfunction Au 3 Au Au 0.0 1.0 1.0 8.0 +#symfunction Au 3 Au Au 0.0 1.0 2.0 8.0 +#symfunction Au 3 Au Au 0.0 -1.0 1.0 8.0 +#symfunction Au 3 Au Au 0.0 -1.0 2.0 8.0 + + + + +######################################################################################################################## +### fitting (mode 2):general inputs for short range AND short part: +######################################################################################################################## +points_in_memory 1000 +mix_all_points +scale_symmetry_functions +center_symmetry_functions +fitting_unit eV +######################################################################################################################## +### fitting options ( mode 2): short range part only: +######################################################################################################################## +optmode_short_energy 1 +optmode_short_force 1 +short_energy_error_threshold 0.8 +short_force_error_threshold 0.8 +kalman_lambda_short 0.98000 +kalman_lambda_charge 0.98000 +kalman_nue_short 0.99870 +kalman_nue_charge 0.99870 +#use_old_weights_short +#force_update_scaling -1.0d0 +#short_energy_group 1 +#short_energy_fraction 1.00 +#short_force_group 1 +short_force_fraction 0.025 +weights_min -1.0 +weights_max 1.0 +repeated_energy_update +nguyen_widrow_weights_short + + +######################################################################################################################## +### output options for mode 2 (fitting): +######################################################################################################################## +#write_trainpoints +#write_trainforces +######################################################################################################################## +### output options for mode 3 (prediction): +######################################################################################################################## +calculate_forces +#calculate_stress + diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/nnatoms.out b/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/nnatoms.out new file mode 100644 index 0000000000..2cf0a9d9e4 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/nnatoms.out @@ -0,0 +1,126 @@ +################################################################################ +# Energy contributions calculated from NNP. +################################################################################ +# Col Name Description +################################################################################ +# 1 conf Configuration index (starting with 1). +# 2 index Atom index (starting with 1). +# 3 Z Nuclear charge of atom. +# 4 Qref Reference atomic charge. +# 5 Qnnp NNP atomic charge. +# 6 Eref_atom Reference atomic energy contribution. +# 7 Ennp_atom Atomic energy contribution (physical units, no mean or offset energy added). +############################################################################################################################# +# 1 2 3 4 5 6 7 +# conf index Z Qref Qnnp Eref_atom Ennp_atom +############################################################################################################################# + 1 1 12 3.8788494400000001E-01 3.8754642084255575E-01 0.0000000000000000E+00 5.1115854161452520E-05 + 1 2 8 -3.5909487600000001E-01 -3.4528810200548204E-01 0.0000000000000000E+00 1.1892488764568943E-02 + 1 3 8 -3.4594157599999997E-01 -3.4860533563947832E-01 0.0000000000000000E+00 -1.9116833190841259E-02 + 1 4 12 3.2864151400000002E-01 3.2634463055506957E-01 0.0000000000000000E+00 1.3055594853136187E-03 + 1 5 12 3.4539947399999998E-01 3.3576105473125495E-01 0.0000000000000000E+00 -7.5531779658277254E-03 + 1 6 8 -3.4176807599999998E-01 -3.4753171949426154E-01 0.0000000000000000E+00 -1.2114523424807927E-02 + 1 7 8 -3.0785905600000002E-01 -3.0657037775413065E-01 0.0000000000000000E+00 -4.9716845284953626E-03 + 1 8 12 3.3011505400000002E-01 3.2774522450614285E-01 0.0000000000000000E+00 -6.3241464173942850E-04 + 1 9 13 3.9917245400000001E-01 4.0857576607023249E-01 0.0000000000000000E+00 6.1861925499948553E-03 + 1 10 8 -2.8949547599999997E-01 -2.8627853495590944E-01 0.0000000000000000E+00 -4.1668017716254946E-02 + 1 11 8 -3.6598870600000000E-01 -3.6097782603223655E-01 0.0000000000000000E+00 1.7347633306459553E-02 + 1 12 12 3.7450518399999999E-01 3.7857852312990498E-01 0.0000000000000000E+00 -4.8803040191242476E-03 + 1 13 12 3.5809711399999999E-01 3.5891096237146025E-01 0.0000000000000000E+00 2.0700345287073488E-03 + 1 14 8 -3.9844002600000000E-01 -4.0137374055117492E-01 0.0000000000000000E+00 1.6642141654855530E-02 + 1 15 8 -3.4215310599999998E-01 -3.4467467099447713E-01 0.0000000000000000E+00 -7.6643445122059894E-03 + 1 16 12 3.2952672399999999E-01 3.3189632409581771E-01 0.0000000000000000E+00 -2.7570449327085841E-03 + 1 17 12 3.3684778399999998E-01 3.3021747203789542E-01 0.0000000000000000E+00 -3.0838893752683678E-03 + 1 18 8 -3.4409367600000001E-01 -3.4939141249589095E-01 0.0000000000000000E+00 -1.7605241219557782E-02 + 1 19 8 -3.4614451600000001E-01 -3.4292265457333765E-01 0.0000000000000000E+00 -8.7458819346552807E-03 + 1 20 12 3.3498536400000001E-01 3.3581725601177626E-01 0.0000000000000000E+00 -4.5053068456013187E-05 + 1 21 12 3.1982162400000003E-01 3.2644652711420297E-01 0.0000000000000000E+00 -1.5166623566162281E-03 + 1 22 8 -3.1404623599999998E-01 -3.0978566214403114E-01 0.0000000000000000E+00 -9.3001675344385193E-03 + 1 23 8 -4.0522186599999999E-01 -4.0090241352474548E-01 0.0000000000000000E+00 2.3181370650531719E-02 + 1 24 12 3.8989854400000001E-01 3.9212503290115058E-01 0.0000000000000000E+00 -2.4358688888902746E-03 + 1 25 12 4.3559881400000000E-01 4.2062100968163879E-01 0.0000000000000000E+00 -1.1308275319811077E-03 + 1 26 8 -3.9816017599999998E-01 -4.0057344880837226E-01 0.0000000000000000E+00 2.0090554566849161E-02 + 1 27 8 -3.4569412599999999E-01 -3.4726018624742483E-01 0.0000000000000000E+00 -1.5787294431251819E-02 + 1 28 12 3.2444578400000001E-01 3.2674940487104104E-01 0.0000000000000000E+00 1.4570352533646008E-03 + 1 29 12 3.3699468399999999E-01 3.3096364657072830E-01 0.0000000000000000E+00 -3.5518720414991350E-03 + 1 30 8 -3.4257456600000002E-01 -3.4848275612736079E-01 0.0000000000000000E+00 -1.2979944104681396E-02 + 1 31 8 -3.4337754599999998E-01 -3.4105830417802269E-01 0.0000000000000000E+00 -1.1402785772362256E-03 + 1 32 12 3.3130130400000002E-01 3.3430692493787206E-01 0.0000000000000000E+00 6.6215404040834668E-04 + 1 33 12 3.2297365400000000E-01 3.2922700317910530E-01 0.0000000000000000E+00 -5.7702087187780100E-03 + 1 34 8 -3.1847690600000000E-01 -3.1341673278344012E-01 0.0000000000000000E+00 -1.4640033574508576E-02 + 1 35 8 -4.0505696600000002E-01 -4.0093712223464140E-01 0.0000000000000000E+00 2.5232319741152448E-02 + 1 36 12 3.8473278399999999E-01 3.8773449402940785E-01 0.0000000000000000E+00 1.7613929877385685E-04 + 1 37 12 3.7834282400000002E-01 3.7724979717101198E-01 0.0000000000000000E+00 5.1153797868182718E-03 + 1 38 8 -3.9950044600000001E-01 -4.0225760744509642E-01 0.0000000000000000E+00 1.3390464317217465E-02 + 1 39 8 -3.4229819600000000E-01 -3.4507558961693352E-01 0.0000000000000000E+00 -9.2199644304167827E-03 + 1 40 12 3.3553648400000002E-01 3.3725208481809771E-01 0.0000000000000000E+00 -8.2263309487794929E-03 + 1 41 12 3.3864572399999998E-01 3.3262221770758177E-01 0.0000000000000000E+00 -4.7161519041033755E-03 + 1 42 8 -3.3886362599999997E-01 -3.4454695276886704E-01 0.0000000000000000E+00 -3.3967761149092945E-03 + 1 43 8 -3.4666686600000002E-01 -3.4389776592485360E-01 0.0000000000000000E+00 -8.2002326146221605E-03 + 1 44 12 3.3338522399999998E-01 3.3579807786369698E-01 0.0000000000000000E+00 -1.5041037205538194E-03 + 1 45 12 3.2062906400000002E-01 3.2749624777902880E-01 0.0000000000000000E+00 -4.7938995900729982E-03 + 1 46 8 -3.1752737599999997E-01 -3.1231321488867092E-01 0.0000000000000000E+00 -2.5818166651973562E-03 + 1 47 8 -4.0424763600000002E-01 -3.9922884245278917E-01 0.0000000000000000E+00 2.8190073760761547E-02 + 1 48 12 3.9453091400000001E-01 3.9667357233904377E-01 0.0000000000000000E+00 -5.4331273197511815E-03 + 1 49 12 3.6383293400000000E-01 3.6363757887628384E-01 0.0000000000000000E+00 1.1800189590842180E-03 + 1 50 8 -3.9964279600000002E-01 -4.0278078708714216E-01 0.0000000000000000E+00 1.8624324010812682E-02 + 1 51 8 -3.4040861600000000E-01 -3.4318637932947843E-01 0.0000000000000000E+00 -6.3216842517317684E-03 + 1 52 12 3.2910246399999998E-01 3.2957602738995667E-01 0.0000000000000000E+00 -1.5395630167210576E-03 + 1 53 12 3.3820629400000002E-01 3.2897274729565218E-01 0.0000000000000000E+00 -2.3291256540186357E-03 + 1 54 8 -3.4017292599999999E-01 -3.4644554279356898E-01 0.0000000000000000E+00 -9.2433520609606357E-03 + 1 55 8 -3.0795973599999998E-01 -3.0736967914486685E-01 0.0000000000000000E+00 -1.3598684303526731E-02 + 1 56 12 3.3673371400000002E-01 3.3385085786404872E-01 0.0000000000000000E+00 -7.7902076776178173E-03 + 1 57 13 3.9695487400000001E-01 4.0540106041471374E-01 0.0000000000000000E+00 6.4255227631096340E-03 + 1 58 8 -2.9557145600000001E-01 -2.9095755554421537E-01 0.0000000000000000E+00 -3.9485541211420200E-02 + 1 59 8 -3.6865153600000000E-01 -3.6351486693026397E-01 0.0000000000000000E+00 2.1300714384682368E-02 + 1 60 12 3.7318686400000001E-01 3.7979608113258995E-01 0.0000000000000000E+00 -3.5314414115739795E-03 + 1 61 12 4.3835344399999998E-01 4.2145070111420174E-01 0.0000000000000000E+00 -3.7721790357277130E-04 + 1 62 8 -3.9907663599999998E-01 -4.0199218588899721E-01 0.0000000000000000E+00 1.8004282107472208E-02 + 1 63 8 -3.4351320600000002E-01 -3.4498519866162791E-01 0.0000000000000000E+00 -8.3476779628871012E-03 + 1 64 12 3.3264691400000002E-01 3.3460363428540141E-01 0.0000000000000000E+00 -6.1590954604524850E-03 + 1 65 12 3.3174515399999999E-01 3.2635232160568556E-01 0.0000000000000000E+00 3.8365208004248474E-04 + 1 66 8 -3.4397266599999998E-01 -3.4955308075854424E-01 0.0000000000000000E+00 -1.7348480481938766E-02 + 1 67 8 -3.4651384600000001E-01 -3.4484725839467495E-01 0.0000000000000000E+00 -6.4252538274781890E-03 + 1 68 12 3.3500711399999999E-01 3.3739998692985307E-01 0.0000000000000000E+00 -3.2766491415826965E-03 + 1 69 12 3.2162119400000000E-01 3.2894445566074909E-01 0.0000000000000000E+00 -3.2175840400492251E-03 + 1 70 8 -3.1534753599999998E-01 -3.1041384352124474E-01 0.0000000000000000E+00 -6.3595794970196240E-03 + 1 71 8 -4.0657984600000002E-01 -4.0400692096369722E-01 0.0000000000000000E+00 1.8226896696456107E-02 + 1 72 12 3.8243331400000002E-01 3.8575696791216796E-01 0.0000000000000000E+00 1.0657198715985205E-03 + 1 73 12 4.2144506399999998E-01 4.0720155642693928E-01 0.0000000000000000E+00 3.1945236268534748E-03 + 1 74 8 -3.9885712600000001E-01 -4.0101664699159995E-01 0.0000000000000000E+00 1.7253082022015170E-02 + 1 75 8 -3.4229476599999997E-01 -3.4416527524751805E-01 0.0000000000000000E+00 -7.7065182221871809E-03 + 1 76 12 3.3282959400000001E-01 3.3675706927185722E-01 0.0000000000000000E+00 -8.0299522020962442E-03 + 1 77 12 3.3652098400000002E-01 3.2933448052270353E-01 0.0000000000000000E+00 -2.7035329558265601E-03 + 1 78 8 -3.3851908600000002E-01 -3.4477718787002931E-01 0.0000000000000000E+00 -2.8328151506841204E-03 + 1 79 8 -3.4427758600000002E-01 -3.4148980189095418E-01 0.0000000000000000E+00 -4.1717432158267231E-03 + 1 80 12 3.3852211399999999E-01 3.4052416311836115E-01 0.0000000000000000E+00 -5.6379406757645703E-03 + 1 81 12 3.2123483400000002E-01 3.2797900247409201E-01 0.0000000000000000E+00 -4.0939738356356465E-03 + 1 82 8 -3.1630029599999998E-01 -3.1202496436251664E-01 0.0000000000000000E+00 -1.1184727022314211E-02 + 1 83 8 -4.0620398600000002E-01 -4.0170488089225698E-01 0.0000000000000000E+00 2.1176321009543392E-02 + 1 84 12 3.8601067400000000E-01 3.8990455382858352E-01 0.0000000000000000E+00 -4.8153307590016736E-04 + 1 85 12 4.2033274399999998E-01 4.0564920068293359E-01 0.0000000000000000E+00 4.1660820696995584E-03 + 1 86 8 -3.9897923600000001E-01 -4.0173957047619785E-01 0.0000000000000000E+00 1.7176824696093801E-02 + 1 87 8 -3.4182347600000001E-01 -3.4397137393582938E-01 0.0000000000000000E+00 -8.1774453764043575E-03 + 1 88 12 3.3498552399999998E-01 3.3775256850100221E-01 0.0000000000000000E+00 -8.5189267845500634E-03 + 1 89 12 3.4501975400000001E-01 3.3810574325214554E-01 0.0000000000000000E+00 -9.9564075034711472E-03 + 1 90 8 -3.4156871599999999E-01 -3.4697412753112439E-01 0.0000000000000000E+00 -1.0060802773599414E-02 + 1 91 8 -3.4440377599999999E-01 -3.4228989952155159E-01 0.0000000000000000E+00 -1.9265800633368746E-03 + 1 92 12 3.2495508400000001E-01 3.2851914875014759E-01 0.0000000000000000E+00 5.9438392521093900E-03 + 1 93 12 3.1960005400000002E-01 3.2523487558714897E-01 0.0000000000000000E+00 -2.1274333726929735E-03 + 1 94 8 -3.1767765599999997E-01 -3.1244716202525186E-01 0.0000000000000000E+00 -8.0790167750128261E-03 + 1 95 8 -4.0551030599999999E-01 -4.0328538212784037E-01 0.0000000000000000E+00 2.2624449025273080E-02 + 1 96 12 3.8899702400000002E-01 3.9189500354616447E-01 0.0000000000000000E+00 -3.9067411516356607E-03 + 1 97 12 4.3234339399999999E-01 4.1608112560240978E-01 0.0000000000000000E+00 -2.4812961805644098E-03 + 1 98 8 -3.9647633599999998E-01 -3.9854728530567651E-01 0.0000000000000000E+00 2.1774930833244610E-02 + 1 99 8 -3.4142175600000002E-01 -3.4290177227921986E-01 0.0000000000000000E+00 -1.5791315045864673E-03 + 1 100 12 3.3476471400000002E-01 3.3724477618608983E-01 0.0000000000000000E+00 -8.3773716558715582E-03 + 1 101 12 3.3912875399999998E-01 3.2881673324828015E-01 0.0000000000000000E+00 -2.1377691761720451E-03 + 1 102 8 -3.3926433600000000E-01 -3.4532102187013114E-01 0.0000000000000000E+00 -4.2176634361455745E-03 + 1 103 8 -3.0799256600000002E-01 -3.0674366857600288E-01 0.0000000000000000E+00 -1.3316968426632908E-02 + 1 104 12 3.3553753400000003E-01 3.3265118722471898E-01 0.0000000000000000E+00 -5.6923823339707826E-03 + 1 105 13 3.9603740399999998E-01 4.0352126777288466E-01 0.0000000000000000E+00 6.8495693380242056E-03 + 1 106 8 -2.8918410600000000E-01 -2.8569237148357496E-01 0.0000000000000000E+00 -3.7575741043816946E-02 + 1 107 8 -3.6358139600000000E-01 -3.5786084404932272E-01 0.0000000000000000E+00 2.0809583264619708E-02 + 1 108 12 3.7335335400000003E-01 3.7726573793025292E-01 0.0000000000000000E+00 -4.1658477631764425E-03 + 1 109 79 -1.8129486000000000E-02 -7.0893134355057121E-03 0.0000000000000000E+00 -1.3105121434321187E-02 + 1 110 79 -2.1088749600000001E-01 -2.1339346719167973E-01 0.0000000000000000E+00 1.0566607207420670E-02 diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/nnforces.out b/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/nnforces.out new file mode 100644 index 0000000000..1560b88b2a --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/nnforces.out @@ -0,0 +1,127 @@ +################################################################################ +# Atomic force comparison (ordered by atom index). +################################################################################ +# Col Name Description +################################################################################ +# 1 conf Configuration index (starting with 1). +# 2 index Atom index (starting with 1). +# 3 fxRef Reference force in x direction. +# 4 fyRef Reference force in y direction. +# 5 fzRef Reference force in z direction. +# 6 fx Force in x direction. +# 7 fy Force in y direction. +# 8 fz Force in z direction. +########################################################################################################################################################################### +# 1 2 3 4 5 6 7 8 +# conf index fxRef fyRef fzRef fx fy fz +########################################################################################################################################################################### + 1 1 4.0412140453000003E-03 7.0265869262999998E-03 -8.4677419696000001E-03 -4.0540768818329476E-01 -5.9724946654313538E-01 -8.3298955065584157E-02 + 1 2 -3.5357067955000001E-03 -4.5792491166000001E-03 9.7973038609999990E-04 -3.7546734711004365E-02 2.7201816348952423E-01 -1.0475296409583261E+00 + 1 3 -9.9524052387999998E-03 8.2613919708999996E-04 9.0438549576999996E-03 2.6146767890627765E-01 1.6320522233912096E-01 -1.0738328344792099E-01 + 1 4 -4.1635240287999998E-03 -8.3031064753000001E-03 -7.5802494690000001E-03 5.4383701593670383E-02 1.8676468968252327E-01 4.1655909259832563E-01 + 1 5 8.7251795163000006E-03 -6.4186986345000005E-05 -2.4363991341999999E-02 -9.2844372678552861E-02 -2.3392523940849147E-02 -2.6378026158781726E-01 + 1 6 -4.0428635155999998E-04 -4.3146904728000000E-03 1.5444027343999999E-02 1.9302034650737983E-02 7.6367195158336537E-02 1.2625623908628305E-02 + 1 7 -8.7729091933999997E-03 1.9519751481999999E-03 1.9968874099000000E-02 -6.5479580056656952E-02 -7.1899646128467307E-04 1.1617194952277681E+00 + 1 8 2.2963600667999999E-03 5.3318657122000002E-03 -1.5343107719000000E-02 4.3988863884847261E-02 -1.0614746332652238E-01 -1.2189835512908774E-01 + 1 9 6.7803750165999999E-05 -7.0094514898000001E-04 1.5053560097000001E-02 1.2610342844966835E-01 4.1152464767575676E-02 -8.1879391282160943E-02 + 1 10 3.6273019713999998E-03 -2.8183589324999999E-03 -7.9325270091000002E-03 7.4168905959726208E-02 1.5732989022450145E-02 2.5156137660377473E-02 + 1 11 -5.8418150327999995E-04 2.0246535621000002E-03 -2.5173725173999999E-02 4.3224915347818008E-03 6.9430716769509140E-03 -3.2480889974239618E-01 + 1 12 1.3973418832000000E-03 7.8928841828999996E-05 1.5591933808999999E-02 -6.6809800985799278E-02 6.8376162154622527E-02 -1.8290807490846095E-01 + 1 13 1.0417032764999999E-03 1.3876195467000000E-03 -1.2083096942000000E-02 -6.0308834226304153E-01 4.4460025909219553E-01 2.8836181134351485E-01 + 1 14 -3.7448860437999999E-03 5.0357737827999996E-03 5.7879501668000001E-03 6.6520928825243714E-02 -3.9268580908711398E-01 1.0989691100251053E-01 + 1 15 -2.8868044843999999E-03 2.3195077530000002E-03 1.1176398238999999E-02 2.4234854629939062E-01 -2.1297661159326059E-01 -5.8778872755729128E-02 + 1 16 -7.9282995214999992E-03 7.7984136030000003E-03 -1.5464891041000000E-02 2.0174214341736146E-01 -7.4406141394056602E-02 1.7459853979987675E-01 + 1 17 2.2916383143999999E-03 4.1861975500000004E-03 -8.6622492722000007E-03 -4.7143969200536713E-02 -6.1873065497951810E-02 -1.7398810428806125E-01 + 1 18 -3.3334995364000001E-03 -5.1017646428999997E-03 1.4470957486000000E-02 9.0857420592807547E-02 2.8751454681530449E-02 1.6099164890679210E-02 + 1 19 9.1005095974999999E-04 -4.0730943898999996E-03 4.9154030300000004E-03 5.5238328063221577E-02 -7.5486224175818420E-02 1.3281043680334942E-01 + 1 20 1.6059193804000001E-03 2.0542016438000001E-03 -1.6551022033000001E-02 -1.4780818559024816E-01 1.0892878374598354E-01 -3.2127425153663354E-02 + 1 21 2.0618641543999998E-03 -3.0958082827999998E-03 5.5585234541999998E-03 -1.8437594362952830E-01 2.1778491153406063E-01 -7.5505662596469916E-02 + 1 22 6.9455266915000001E-03 -1.4599515105000000E-02 -4.8605312468000001E-03 6.4894186753767402E-01 -7.0838449715579255E-01 2.0614819031438769E-01 + 1 23 7.6228232308000001E-04 7.0096828995000002E-03 -8.2712198058999993E-03 3.1281980704328272E-01 -1.8521878229001770E-01 1.2335184829338999E-01 + 1 24 -1.8149964341000000E-03 3.0632250705000001E-03 1.2872167566000001E-02 -7.2055595469594863E-02 1.4834882850757775E-01 9.2935494026545995E-02 + 1 25 5.0407268883000001E-03 -4.9856774588999996E-03 7.3154652172000001E-04 -6.3985461912682118E-02 3.4883382880180919E-02 -7.3604949091266225E-01 + 1 26 -9.0864151516000004E-03 -6.5665931399000003E-03 2.3483399976000001E-03 1.0145576509750426E-01 2.8313563142982118E-01 3.9380032843269264E-01 + 1 27 -1.6480077968999999E-03 -2.5662981317000001E-03 8.0363346320000001E-03 2.0044684333887643E-02 7.8307577944945694E-02 1.1166069267298571E-01 + 1 28 -6.8689188539000001E-03 3.2051673130000001E-03 -1.0907852568000000E-02 2.1833923781289485E-01 -1.5289844464552158E-01 8.1185656019502304E-03 + 1 29 1.0337570946000000E-02 -2.4454976218000000E-03 -1.5847585774999999E-02 -1.5255488901714009E-01 1.9122643644695653E-02 -7.6225470831550388E-02 + 1 30 -8.2941301304000001E-03 6.6795718730000000E-03 1.4777589093999999E-02 4.1094871161811340E-02 -7.9817500594606558E-02 1.4634022137567789E-02 + 1 31 -4.7694216653000002E-03 8.0178829510999996E-03 7.6432220993000004E-03 -2.4845373124894471E-01 7.6802563256041012E-02 1.6430865825082255E-01 + 1 32 1.3617006169999999E-02 -3.0759183426999999E-03 -9.3055525579000004E-03 -5.1101291278389867E-02 -1.5576793426975777E-01 -1.5193373263109672E-01 + 1 33 4.1066729168000001E-03 2.2768915629000001E-05 3.9804170446999998E-03 2.5007998713830583E-03 -1.6302628915412457E-01 -5.5344292767125838E-02 + 1 34 -1.5460639298000000E-02 1.3193699226000000E-02 -5.8103963873000000E-03 -6.1335425046000747E-01 6.1997201782880607E-01 6.1615127903242910E-02 + 1 35 3.7970831682999999E-03 -6.3408931789000001E-03 -7.8798399309000008E-03 -2.4036357042764658E-01 1.4306607132703691E-01 1.1078146830349427E-01 + 1 36 -2.4948861758000000E-03 -7.5442135624000000E-03 1.0956968603000000E-02 2.0284134763848069E-01 -1.0920168487345140E-01 6.2581173194128828E-02 + 1 37 -3.1145522209000001E-03 4.7039978879999996E-03 -9.5377403838999997E-03 5.6161366503235410E-01 -6.7753782870391177E-01 1.0492818671241902E-01 + 1 38 4.0226856181999997E-03 -1.0833243234000000E-03 7.0920793159000000E-03 -1.8594951658113656E-01 -1.0706121315378594E-01 2.3555622156899758E-01 + 1 39 8.2987266746000002E-03 5.1601950376999996E-03 1.3653884030999999E-02 -2.5991022998774871E-01 8.0106278761395380E-02 -3.0567808491995235E-01 + 1 40 -1.1939707021000000E-03 3.5132870513999997E-04 -1.7099589602000000E-02 1.2060911647974090E-01 -5.1420885516850458E-02 6.4335245681617859E-02 + 1 41 3.1101976031999998E-03 -4.7262982395000000E-03 -8.3170798198000002E-03 -1.2418638096913737E-01 3.9425939942879511E-02 -1.7993609878116174E-01 + 1 42 3.7845103628000002E-03 5.8571539813999998E-03 6.9679588563000003E-03 -3.1119610388279841E-02 -3.6132687697643065E-02 1.5417259296718616E-01 + 1 43 -3.1239594303999999E-03 4.1799787804000000E-04 9.7581195600000004E-03 -1.3719774010623573E-01 1.2312980992109292E-01 1.9065653015736175E-01 + 1 44 4.5954450281999997E-03 -3.2823725103000002E-03 -7.8829159998000005E-03 1.7999455227809585E-02 -7.4920178820450323E-02 -1.7923870234773770E-01 + 1 45 -4.1993310164999999E-03 -4.5241656508000000E-03 -9.8132859280999993E-04 1.3961913927003128E-01 -2.2465347212829924E-02 -6.6803722047967667E-02 + 1 46 -1.1989515676000000E-02 1.2992190124000000E-02 -4.1340044841999997E-03 -6.7957327925782762E-01 6.6661418717908894E-01 1.2317036999659477E-01 + 1 47 9.1904512527000003E-03 8.0531063373999994E-03 -4.3266832980000001E-03 -1.8356062199830131E-01 2.6341768906559315E-01 2.2667014058382481E-01 + 1 48 -8.9551899583000005E-04 -1.2966259170000001E-03 1.1905612996999999E-02 3.0840237345103710E-01 -1.4436740981543289E-01 2.6534955760579376E-01 + 1 49 4.5971562539999997E-03 2.1902624151000001E-03 -9.8381440608000005E-03 4.7981100368584673E-01 4.2327281428654046E-01 1.9310019035710169E-01 + 1 50 -1.8118615688000001E-03 4.3394088545999996E-03 1.8180132199000000E-03 1.3422930922000142E-01 -1.6143936170740883E-01 3.5621686144362164E-01 + 1 51 3.2875388793999999E-03 -1.8092081345000000E-03 1.0919704275999999E-02 -2.3803830579527069E-01 -1.2621132348203079E-01 -1.8439997920384130E-02 + 1 52 -6.5282823296999998E-03 -1.9398922850000000E-05 -7.6593529797000003E-03 1.9247523745550527E-01 9.2125269798789683E-03 -2.1617724816820064E-01 + 1 53 -6.9332970704999997E-03 2.1950535252999999E-03 -1.1109486024000000E-02 1.0115913304091129E-01 -1.5861289078983147E-02 -3.5751675942112093E-01 + 1 54 6.2200847315000002E-03 -2.1695478470999999E-03 1.4204631174000001E-02 -5.7842455229237352E-02 5.9314651047831665E-02 5.6974391336839070E-02 + 1 55 5.3782896637000000E-03 2.2777776459000001E-03 2.4895982322999999E-02 4.0882900519732430E-02 1.4160821950695476E-02 1.0533601690622161E+00 + 1 56 -9.4849000381000003E-04 1.9614202195000000E-03 -1.0185315242000000E-02 1.4250922239715432E-02 -3.9463053219072571E-02 -1.5196803175109080E-01 + 1 57 2.0843440952999998E-03 5.4869365378000003E-03 1.3686507699000001E-02 -1.2870308908974820E-01 4.0877787790139210E-02 -1.7598895457324409E-01 + 1 58 3.0568550054999998E-04 -1.8106929285000000E-03 -1.0374877539000000E-02 -8.8027133851729875E-02 -7.5769552086172268E-02 5.1533185139270916E-02 + 1 59 -1.4045906970000001E-04 -5.9452336267000003E-03 -2.4798495008999999E-02 -5.6539711471643599E-02 2.4132875969775442E-02 -4.7973959145746120E-01 + 1 60 -1.1433119464000000E-03 -3.5399292035000001E-03 1.3056911106000000E-02 -3.8585190745945103E-02 -8.7395242494004138E-03 -1.9383621999661610E-01 + 1 61 6.6418467348000002E-03 -1.1775122827999999E-03 3.1477360113999998E-03 -2.3171452839509832E-01 1.2020053621683538E-01 -7.4460350249281371E-01 + 1 62 7.2713665229999997E-03 -1.1173914494000001E-02 1.7166732560000000E-03 -7.2178445791832621E-02 2.8011524267206150E-01 4.1089920767416610E-01 + 1 63 7.0636885577000002E-03 1.6039809107999999E-03 4.6649418728000004E-03 -7.1941381715501809E-02 1.3046935207435393E-02 1.6824538998202015E-01 + 1 64 -1.3993287519000001E-04 1.1852947064999999E-03 -7.4662349067000002E-03 -6.1755150364452394E-02 1.7156595250633969E-03 -1.3669018964394919E-01 + 1 65 -3.6900886505000000E-03 1.8336596819000001E-03 -5.5396560216999999E-03 8.2135167542994103E-02 -5.2135524369479485E-04 -2.5353722739442525E-01 + 1 66 -5.0705193302999999E-03 -7.5718061593000002E-04 1.1779551879999999E-02 9.4569790123474981E-02 -3.1306826176022533E-02 5.4854234437470825E-02 + 1 67 2.1618711944000001E-03 -7.4378623136999999E-03 8.9025832048000002E-03 1.2197124810016054E-01 -1.2211482558462508E-01 8.9779144613405165E-02 + 1 68 -3.8221904068000000E-03 2.1794735203000000E-03 -1.2919341423999999E-02 -4.1766741962026156E-02 1.1530652503293749E-01 -4.4382633127862822E-02 + 1 69 -2.1102349975999999E-03 6.9409950912999998E-04 6.0550268387999998E-03 -3.5058927496440379E-02 1.2290850655891604E-01 -6.2032777112880966E-02 + 1 70 1.2512748218999999E-02 -1.2697967496999999E-02 -1.3121498323000001E-02 6.7976708064630476E-01 -6.6070009765432214E-01 6.5565972560864536E-02 + 1 71 -1.9984775388000001E-03 6.5175188639999995E-04 -1.2874514248000001E-02 2.0635755877861592E-01 -2.8917619528558242E-01 1.6033720515225547E-01 + 1 72 2.3236357718000000E-04 3.0747797588999998E-03 1.6241732203999999E-02 -2.7205020729254226E-01 1.4876830604590133E-01 6.7366855561967601E-02 + 1 73 -2.6338069932999998E-03 1.8692072892000000E-03 -7.1830928864999996E-03 -6.6695601179836667E-02 7.1220239375856170E-02 -4.2936560670124591E-01 + 1 74 -6.7963033185999995E-04 -3.3978674162000000E-03 1.0028046590000001E-02 1.7975758478180767E-01 3.8635242108374733E-02 1.9450880900834497E-01 + 1 75 2.0189146225999999E-03 9.1299232460000004E-04 1.4398345789000001E-02 -1.1729644717178184E-02 -5.1750959985221810E-03 -5.9511270812098706E-02 + 1 76 3.8787517487000002E-03 -2.8789314967000001E-03 -1.2767519873000000E-02 -1.5085851086100555E-01 7.3127692244827305E-02 -2.9599059979900994E-02 + 1 77 -3.2700826696000001E-03 -6.2824640543999999E-03 -1.5263318317000001E-02 8.5019117481309858E-02 7.7426995667203763E-02 -7.5369166503026955E-02 + 1 78 -1.3208680593000000E-03 -5.9644746145000001E-04 1.4148312919000001E-02 9.6425017069007943E-03 -2.9037307490084215E-02 5.3367677733570110E-02 + 1 79 4.7319631798000000E-03 -7.9854064381000003E-04 8.2523928680000008E-03 1.4221656594040014E-01 -1.5827446559401609E-01 1.5126863748366834E-01 + 1 80 -1.2291432619000000E-03 1.8897942996000000E-03 -5.9334117927999997E-03 -5.1516786014328193E-02 1.6242695591145831E-01 -1.4281385210946498E-01 + 1 81 -1.2722942429000000E-03 7.4047551684000004E-04 5.9269917397000004E-03 -5.2789077726027873E-02 7.5085644910299870E-02 -6.1149911929716361E-02 + 1 82 9.9977910457999999E-03 -1.4624310110000000E-02 -1.2145468097000000E-02 6.1601214577102315E-01 -6.6260844466272006E-01 1.0963049816624158E-01 + 1 83 -2.6302655581999998E-03 6.6918761996000000E-03 -8.7626692688000003E-03 2.1879410768868296E-01 -2.1099730772883254E-01 1.3678068768714441E-01 + 1 84 -2.8596898962999998E-03 -1.4777345475999999E-03 1.2289643996999999E-02 -1.7079151085256533E-01 3.0549965552352948E-01 8.9769864757965945E-02 + 1 85 -8.1139904315000004E-04 -3.0861963554000000E-03 -7.3630749683999998E-03 -7.5204493875483001E-03 6.7244558170591856E-02 -3.6177002192711710E-01 + 1 86 -1.7423814111999999E-03 8.5171378710000006E-03 8.0062458715999991E-03 -6.3890805701146913E-02 -1.1049978013587768E-01 2.7893077793598686E-01 + 1 87 4.0244773525999998E-03 -2.4137289154000001E-03 1.8159649359999998E-02 -3.9345182457689871E-02 6.5804838550242842E-02 -1.7016272311210401E-01 + 1 88 4.4389163745999997E-03 -4.4172058062000004E-03 -9.4928399393000001E-03 -1.2025780317737100E-01 8.8530447816932867E-02 -6.2535277079497673E-02 + 1 89 1.8134973837000000E-03 2.6779993312000001E-03 -1.2349980602000000E-02 3.9864257023120145E-02 -1.5822306994997315E-02 -7.1264541528561196E-02 + 1 90 -7.9013844900999997E-03 2.5678006408000002E-03 3.0349451960999998E-03 9.5077926761825207E-03 3.7055235382828615E-02 2.0642872884936544E-01 + 1 91 -1.1083574237000000E-02 -3.6233205620000001E-03 5.7329971300999999E-04 -8.7637559739152673E-02 1.6564901791323663E-01 1.1529273862271916E-01 + 1 92 7.0578324493999998E-03 -4.2671290166999996E-03 -7.2611099535000003E-03 3.8313110376519695E-02 -6.5061995691577404E-02 -1.6615591153818987E-01 + 1 93 -6.5266005394000007E-05 4.8167648922999999E-04 7.8354922050000008E-03 1.5552091206776339E-01 -1.1939516188565678E-01 -3.9077242665188763E-02 + 1 94 -9.4029885467000005E-03 1.7964035273999999E-02 -4.5031305790000000E-03 -5.7200778640301719E-01 6.9468778294848132E-01 2.5994179415465744E-02 + 1 95 2.9192985591999999E-04 -2.0199560577000000E-03 -6.7187072233999999E-03 -2.5485827753240869E-01 1.3824571657138748E-01 1.2987013191639640E-01 + 1 96 1.3419741059999999E-03 -3.7739771688999999E-03 9.1943222875000008E-03 2.0740066915584934E-01 -2.7453831410416013E-01 2.5109447735568580E-01 + 1 97 -2.9331678203000002E-03 -2.3537332478999998E-03 -3.5884246025000002E-03 1.3379843351089200E-02 -2.2386415387295241E-02 -5.9998250747813797E-01 + 1 98 1.2213495569999999E-04 -8.6001771120999999E-04 9.1625308312999997E-03 3.9314351344132074E-02 9.4674668453488486E-02 2.2879434540643850E-01 + 1 99 2.0876450667999999E-03 4.4046296190999997E-03 2.7239861310999997E-04 -3.4629846247654944E-02 -6.7034132396775983E-02 1.4718942800213683E-01 + 1 100 5.0484460649000001E-03 -9.0630921718000000E-04 -9.3487312429999993E-03 -1.2394756890522257E-01 2.2939431596143686E-02 8.1439651721330331E-03 + 1 101 -2.3330411841000001E-03 -2.8659618460999999E-04 -1.1392465406000000E-02 1.0887575975774186E-01 -3.4100100992644586E-02 -3.2867551530608913E-01 + 1 102 -6.8569593497000002E-04 3.6447957468000000E-03 1.5464750274000001E-02 -7.6559813322838538E-02 -5.3029067456034737E-02 1.0612071956131727E-01 + 1 103 -1.8796304719999999E-04 3.6748951931000000E-03 2.3090729543000000E-02 3.9676077409008796E-02 -9.9824784044664407E-03 1.0575303107801179E+00 + 1 104 6.4488285942999998E-04 1.0481239339999999E-03 -1.1624902136999999E-02 -3.8493632936704394E-02 -1.4177886040031326E-01 -1.8960239092946968E-01 + 1 105 -3.7845126362000001E-03 -5.5501858565000003E-03 1.3573459514000000E-02 1.8234981664616570E-01 2.0355924148091536E-01 -2.3717352652316878E-01 + 1 106 -2.8119721838000002E-03 5.1917246104000005E-04 -6.1571751814000000E-03 -4.1976666982925563E-02 -4.5923481708409278E-03 -5.3277639552248256E-02 + 1 107 -8.7882158509000000E-04 -9.1956096435999999E-04 -2.2866358560000001E-02 -1.7156795122615070E-02 7.6087239353851309E-03 -4.0086134719317618E-01 + 1 108 3.7450445386999999E-03 5.1525057893000003E-03 1.4302349011000000E-02 -1.1307122799766245E-01 -1.3138602796905605E-01 -7.4166678769903946E-02 + 1 109 4.7752095367999998E-04 -2.2142671411000000E-03 5.1007575752000003E-02 1.3763343111320606E-02 -1.0908077553445324E-01 -4.8099815450051880E-01 + 1 110 -3.8108279331000003E-05 1.9467681277000000E-04 -4.1132711693999999E-02 6.2693090198430069E-05 -1.7249018941839858E-04 1.0197158853787432E-01 diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/nnp-predict.log b/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/nnp-predict.log new file mode 100644 index 0000000000..05447e7cf6 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/nnp-predict.log @@ -0,0 +1,1646 @@ + +******************************************************************************* + +WELCOME TO n²p², A SOFTWARE PACKAGE FOR NEURAL NETWORK POTENTIALS! +------------------------------------------------------------------ + +n²p² version : v2.1.1-60-g4879eaf +------------------------------------------------------------ +Git branch : 4G-HDNNP-prediction +Git revision : 4879eaf6b871d899aeddd6392607574370819da2 +Compile date/time : May 9 2021 19:04:23 +------------------------------------------------------------ + +Please cite the following papers when publishing results obtained with n²p²: +------------------------------------------------------------------------------- + * General citation for n²p² and the LAMMPS interface: + + Singraber, A.; Behler, J.; Dellago, C. + Library-Based LAMMPS Implementation of High-Dimensional + Neural Network Potentials. + J. Chem. Theory Comput. 2019 15 (3), 1827–1840. + https://doi.org/10.1021/acs.jctc.8b00770 +------------------------------------------------------------------------------- + * Additionally, if you use the NNP training features of n²p²: + + Singraber, A.; Morawietz, T.; Behler, J.; Dellago, C. + Parallel Multistream Training of High-Dimensional Neural + Network Potentials. + J. Chem. Theory Comput. 2019, 15 (5), 3075–3092. + https://doi.org/10.1021/acs.jctc.8b01092 +------------------------------------------------------------------------------- + * Additionally, if polynomial symmetry functions are used: + + Bircher, M. P.; Singraber, A.; Dellago, C. + Improved Description of Atomic Environments Using Low-Cost + Polynomial Functions with Compact Support. + arXiv:2010.14414 [cond-mat, physics:physics] 2020. + https://arxiv.org/abs/2010.14414 +******************************************************************************* + +*** SETUP: SETTINGS FILE ****************************************************** + +Settings file name: input.nn +Read 391 lines. +WARNING: Unknown keyword "bond_threshold" at line 54. +WARNING: Unknown keyword "calculate_forces" at line 389. +WARNING: Unknown keyword "energy_threshold" at line 53. +WARNING: Unknown keyword "fitting_unit" at line 357. +WARNING: Unknown keyword "kalman_lambda_charge" at line 366. +WARNING: Unknown keyword "kalman_nue_charge" at line 368. +WARNING: Unknown keyword "mix_all_points" at line 354. +WARNING: Unknown keyword "optmode_short_energy" at line 361. +WARNING: Unknown keyword "optmode_short_force" at line 362. +WARNING: Unknown keyword "points_in_memory" at line 353. +WARNING: Unknown keyword "random_number_type" at line 45. +WARNING: Unknown keyword "remove_atom_energies" at line 47. +WARNING: Unknown keyword "runner_mode" at line 24. +WARNING: Unknown keyword "use_electrostatics" at line 19. +WARNING: Unknown keyword "use_short_nn" at line 20. +WARNING: 15 problems detected (0 critical). +Found 207 lines with keywords. +This settings file defines a NNP with electrostatics and +non-local charge transfer (4G-HDNNP). +******************************************************************************* + +*** SETUP: NORMALIZATION ****************************************************** + +Data set normalization is not used. +******************************************************************************* + +*** SETUP: ELEMENT MAP ******************************************************** + +Number of element strings found: 4 +Element 0: O ( 8) +Element 1: Mg ( 12) +Element 2: Al ( 13) +Element 3: Au ( 79) +******************************************************************************* + +*** SETUP: ELEMENTS *********************************************************** + +Number of elements is consistent: 4 +Atomic energy offsets per element: +Element 0: -7.52900026E+01 +Element 1: -2.00616894E+02 +Element 2: -2.43096814E+02 +Element 3: -1.96847650E+04 +Energy offsets are automatically subtracted from reference energies. +******************************************************************************* + +*** SETUP: ELECTROSTATICS ***************************************************** + +Atomic hardness file name format: hardness.%03zu.data +Atomic hardness for element O from file hardness.008.data: 1.29752106E+01 +Atomic hardness for element Mg from file hardness.012.data: 1.45786311E+01 +Atomic hardness for element Al from file hardness.013.data: 1.43922449E+00 +Atomic hardness for element Au from file hardness.079.data: 1.75182304E-02 + +Gaussian width of charge distribution per element: +Element 0: 2.87200000E+00 +Element 1: 4.28900000E+00 +Element 2: 3.47700000E+00 +Element 3: 3.28800000E+00 + +Ewald precision: 1.00000000E-06 + +Screening function information: +Inner radius : 3.20000000E+00 +Outer radius : 8.00000000E+00 +Transition region functional form: +x := (r - inner) / (outer - inner) +fs(x) := 1 - f(x) +CoreFunction::Type::COS (0): +f(x) := 1/2 * (cos(pi*x) + 1) +******************************************************************************* + +*** SETUP: CUTOFF FUNCTIONS *************************************************** + +Parameter alpha for inner cutoff: 0.000000 +Inner cutoff = Symmetry function cutoff * alpha +Equal cutoff function type for all symmetry functions: +CutoffFunction::CT_TANHU (2) +f(r) = tanh^3(1 - r/rc) +******************************************************************************* + +*** SETUP: SYMMETRY FUNCTIONS ************************************************* + +Abbreviations: +-------------- +ind .... Symmetry function index. +ec ..... Central atom element. +tp ..... Symmetry function type. +sbtp ... Symmetry function subtype (e.g. cutoff type). +e1 ..... Neighbor 1 element. +e2 ..... Neighbor 2 element. +eta .... Gaussian width eta. +rs/rl... Shift distance of Gaussian or left cutoff radius for polynomial. +angl.... Left cutoff angle for polynomial. +angr.... Right cutoff angle for polynomial. +la ..... Angle prefactor lambda. +zeta ... Angle term exponent zeta. +rc ..... Cutoff radius / right cutoff radius for polynomial. +a ...... Free parameter alpha (e.g. cutoff alpha). +ln ..... Line number in settings file. + +Short range atomic symmetry functions element O : +------------------------------------------------------------------------------------------------- + ind ec tp sbtp e1 e2 eta rs/rl rc angl angr la zeta a ln +------------------------------------------------------------------------------------------------- + 1 O 2 ct2 O 0.000E+00 0.000E+00 8.000E+00 0.00 100 + 2 O 2 ct2 Mg 0.000E+00 0.000E+00 8.000E+00 0.00 86 + 3 O 2 ct2 Al 0.000E+00 0.000E+00 8.000E+00 0.00 144 + 4 O 2 ct2 Au 0.000E+00 0.000E+00 8.000E+00 0.00 129 + 5 O 2 ct2 O 1.000E-03 0.000E+00 8.000E+00 0.00 101 + 6 O 2 ct2 O 2.000E-03 0.000E+00 8.000E+00 0.00 102 + 7 O 2 ct2 O 3.000E-03 0.000E+00 8.000E+00 0.00 103 + 8 O 2 ct2 Al 3.000E-03 0.000E+00 8.000E+00 0.00 145 + 9 O 2 ct2 O 4.000E-03 0.000E+00 8.000E+00 0.00 104 + 10 O 2 ct2 Mg 4.000E-03 0.000E+00 8.000E+00 0.00 87 + 11 O 2 ct2 Au 4.000E-03 0.000E+00 8.000E+00 0.00 130 + 12 O 2 ct2 O 5.000E-03 0.000E+00 8.000E+00 0.00 105 + 13 O 2 ct2 Al 5.000E-03 0.000E+00 8.000E+00 0.00 146 + 14 O 2 ct2 Mg 7.000E-03 0.000E+00 8.000E+00 0.00 88 + 15 O 2 ct2 Al 8.000E-03 0.000E+00 8.000E+00 0.00 147 + 16 O 2 ct2 Au 8.000E-03 0.000E+00 8.000E+00 0.00 131 + 17 O 2 ct2 Mg 1.000E-02 0.000E+00 8.000E+00 0.00 89 + 18 O 2 ct2 Al 1.100E-02 0.000E+00 8.000E+00 0.00 148 + 19 O 2 ct2 Au 1.300E-02 0.000E+00 8.000E+00 0.00 132 + 20 O 2 ct2 Mg 1.400E-02 0.000E+00 8.000E+00 0.00 90 + 21 O 2 ct2 Al 1.400E-02 0.000E+00 8.000E+00 0.00 149 + 22 O 2 ct2 Mg 1.800E-02 0.000E+00 8.000E+00 0.00 91 + 23 O 2 ct2 Au 1.800E-02 0.000E+00 8.000E+00 0.00 133 + 24 O 2 ct2 Au 2.400E-02 0.000E+00 8.000E+00 0.00 134 + 25 O 3 ct2 O O 0.000E+00 0.000E+00 8.000E+00 -1 1.0 0.00 273 + 26 O 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 -1 1.0 0.00 252 + 27 O 3 ct2 O Al 0.000E+00 0.000E+00 8.000E+00 -1 1.0 0.00 277 + 28 O 3 ct2 Mg Mg 0.000E+00 0.000E+00 8.000E+00 -1 1.0 0.00 243 + 29 O 3 ct2 Mg Al 0.000E+00 0.000E+00 8.000E+00 -1 1.0 0.00 261 + 30 O 3 ct2 Mg Au 0.000E+00 0.000E+00 8.000E+00 -1 1.0 0.00 268 + 31 O 3 ct2 O O 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 271 + 32 O 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 248 + 33 O 3 ct2 O Al 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 275 + 34 O 3 ct2 Mg Mg 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 239 + 35 O 3 ct2 Mg Al 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 257 + 36 O 3 ct2 Mg Au 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 266 + 37 O 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 -1 2.0 0.00 253 + 38 O 3 ct2 O Al 0.000E+00 0.000E+00 8.000E+00 -1 2.0 0.00 278 + 39 O 3 ct2 Mg Mg 0.000E+00 0.000E+00 8.000E+00 -1 2.0 0.00 244 + 40 O 3 ct2 Mg Al 0.000E+00 0.000E+00 8.000E+00 -1 2.0 0.00 262 + 41 O 3 ct2 Mg Au 0.000E+00 0.000E+00 8.000E+00 -1 2.0 0.00 269 + 42 O 3 ct2 O O 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 272 + 43 O 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 249 + 44 O 3 ct2 O Al 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 276 + 45 O 3 ct2 Mg Mg 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 240 + 46 O 3 ct2 Mg Al 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 258 + 47 O 3 ct2 Mg Au 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 267 + 48 O 3 ct2 Mg Mg 0.000E+00 0.000E+00 8.000E+00 -1 4.0 0.00 245 + 49 O 3 ct2 Mg Al 0.000E+00 0.000E+00 8.000E+00 -1 4.0 0.00 263 + 50 O 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 1 4.0 0.00 250 + 51 O 3 ct2 Mg Mg 0.000E+00 0.000E+00 8.000E+00 1 4.0 0.00 241 + 52 O 3 ct2 Mg Al 0.000E+00 0.000E+00 8.000E+00 1 4.0 0.00 259 + 53 O 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 1 8.0 0.00 251 +------------------------------------------------------------------------------------------------- +Short range atomic symmetry functions element Mg : +------------------------------------------------------------------------------------------------- + ind ec tp sbtp e1 e2 eta rs/rl rc angl angr la zeta a ln +------------------------------------------------------------------------------------------------- + 1 Mg 2 ct2 O 0.000E+00 0.000E+00 8.000E+00 0.00 93 + 2 Mg 2 ct2 Mg 0.000E+00 0.000E+00 8.000E+00 0.00 78 + 3 Mg 2 ct2 Al 0.000E+00 0.000E+00 8.000E+00 0.00 165 + 4 Mg 2 ct2 Au 0.000E+00 0.000E+00 8.000E+00 0.00 107 + 5 Mg 2 ct2 Mg 1.000E-03 0.000E+00 8.000E+00 0.00 79 + 6 Mg 2 ct2 Al 1.000E-03 0.000E+00 8.000E+00 0.00 166 + 7 Mg 2 ct2 Au 1.000E-03 0.000E+00 8.000E+00 0.00 108 + 8 Mg 2 ct2 Mg 2.000E-03 0.000E+00 8.000E+00 0.00 80 + 9 Mg 2 ct2 Al 2.000E-03 0.000E+00 8.000E+00 0.00 167 + 10 Mg 2 ct2 Au 2.000E-03 0.000E+00 8.000E+00 0.00 109 + 11 Mg 2 ct2 Mg 3.000E-03 0.000E+00 8.000E+00 0.00 81 + 12 Mg 2 ct2 Al 3.000E-03 0.000E+00 8.000E+00 0.00 168 + 13 Mg 2 ct2 Au 3.000E-03 0.000E+00 8.000E+00 0.00 110 + 14 Mg 2 ct2 O 4.000E-03 0.000E+00 8.000E+00 0.00 94 + 15 Mg 2 ct2 Mg 4.000E-03 0.000E+00 8.000E+00 0.00 82 + 16 Mg 2 ct2 Al 4.000E-03 0.000E+00 8.000E+00 0.00 169 + 17 Mg 2 ct2 Au 4.000E-03 0.000E+00 8.000E+00 0.00 111 + 18 Mg 2 ct2 Mg 5.000E-03 0.000E+00 8.000E+00 0.00 83 + 19 Mg 2 ct2 Al 5.000E-03 0.000E+00 8.000E+00 0.00 170 + 20 Mg 2 ct2 Au 5.000E-03 0.000E+00 8.000E+00 0.00 112 + 21 Mg 2 ct2 O 7.000E-03 0.000E+00 8.000E+00 0.00 95 + 22 Mg 2 ct2 O 1.000E-02 0.000E+00 8.000E+00 0.00 96 + 23 Mg 2 ct2 O 1.400E-02 0.000E+00 8.000E+00 0.00 97 + 24 Mg 2 ct2 O 1.800E-02 0.000E+00 8.000E+00 0.00 98 + 25 Mg 3 ct2 O O 0.000E+00 0.000E+00 8.000E+00 -1 1.0 0.00 210 + 26 Mg 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 -1 1.0 0.00 191 + 27 Mg 3 ct2 O Al 0.000E+00 0.000E+00 8.000E+00 -1 1.0 0.00 219 + 28 Mg 3 ct2 O Au 0.000E+00 0.000E+00 8.000E+00 -1 1.0 0.00 226 + 29 Mg 3 ct2 Mg Mg 0.000E+00 0.000E+00 8.000E+00 -1 1.0 0.00 184 + 30 Mg 3 ct2 O O 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 206 + 31 Mg 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 187 + 32 Mg 3 ct2 O Al 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 215 + 33 Mg 3 ct2 O Au 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 222 + 34 Mg 3 ct2 Mg Mg 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 180 + 35 Mg 3 ct2 O O 0.000E+00 0.000E+00 8.000E+00 -1 2.0 0.00 211 + 36 Mg 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 -1 2.0 0.00 192 + 37 Mg 3 ct2 O Au 0.000E+00 0.000E+00 8.000E+00 -1 2.0 0.00 227 + 38 Mg 3 ct2 O O 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 207 + 39 Mg 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 188 + 40 Mg 3 ct2 O Al 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 216 + 41 Mg 3 ct2 O Au 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 223 + 42 Mg 3 ct2 Mg Mg 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 181 + 43 Mg 3 ct2 O O 0.000E+00 0.000E+00 8.000E+00 -1 4.0 0.00 212 + 44 Mg 3 ct2 O O 0.000E+00 0.000E+00 8.000E+00 1 4.0 0.00 208 + 45 Mg 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 1 4.0 0.00 189 + 46 Mg 3 ct2 O Al 0.000E+00 0.000E+00 8.000E+00 1 4.0 0.00 217 + 47 Mg 3 ct2 O Au 0.000E+00 0.000E+00 8.000E+00 1 4.0 0.00 224 + 48 Mg 3 ct2 Mg Mg 0.000E+00 0.000E+00 8.000E+00 1 4.0 0.00 182 + 49 Mg 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 1 8.0 0.00 190 + 50 Mg 3 ct2 O Al 0.000E+00 0.000E+00 8.000E+00 1 8.0 0.00 218 + 51 Mg 3 ct2 O Au 0.000E+00 0.000E+00 8.000E+00 1 8.0 0.00 225 +------------------------------------------------------------------------------------------------- +Short range atomic symmetry functions element Al : +------------------------------------------------------------------------------------------------- + ind ec tp sbtp e1 e2 eta rs/rl rc angl angr la zeta a ln +------------------------------------------------------------------------------------------------- + 1 Al 2 ct2 O 0.000E+00 0.000E+00 8.000E+00 0.00 151 + 2 Al 2 ct2 Mg 0.000E+00 0.000E+00 8.000E+00 0.00 158 + 3 Al 2 ct2 Mg 1.000E-03 0.000E+00 8.000E+00 0.00 159 + 4 Al 2 ct2 Mg 2.000E-03 0.000E+00 8.000E+00 0.00 160 + 5 Al 2 ct2 O 3.000E-03 0.000E+00 8.000E+00 0.00 152 + 6 Al 2 ct2 Mg 3.000E-03 0.000E+00 8.000E+00 0.00 161 + 7 Al 2 ct2 Mg 4.000E-03 0.000E+00 8.000E+00 0.00 162 + 8 Al 2 ct2 O 5.000E-03 0.000E+00 8.000E+00 0.00 153 + 9 Al 2 ct2 Mg 5.000E-03 0.000E+00 8.000E+00 0.00 163 + 10 Al 2 ct2 O 8.000E-03 0.000E+00 8.000E+00 0.00 154 + 11 Al 2 ct2 O 1.100E-02 0.000E+00 8.000E+00 0.00 155 + 12 Al 2 ct2 O 1.400E-02 0.000E+00 8.000E+00 0.00 156 + 13 Al 3 ct2 O O 0.000E+00 0.000E+00 8.000E+00 -1 1.0 0.00 302 + 14 Al 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 -1 1.0 0.00 292 + 15 Al 3 ct2 O O 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 300 + 16 Al 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 290 + 17 Al 3 ct2 Mg Mg 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 285 + 18 Al 3 ct2 O O 0.000E+00 0.000E+00 8.000E+00 -1 2.0 0.00 303 + 19 Al 3 ct2 O O 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 301 + 20 Al 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 291 +------------------------------------------------------------------------------------------------- +Short range atomic symmetry functions element Au : +------------------------------------------------------------------------------------------------- + ind ec tp sbtp e1 e2 eta rs/rl rc angl angr la zeta a ln +------------------------------------------------------------------------------------------------- + 1 Au 2 ct2 O 0.000E+00 0.000E+00 8.000E+00 0.00 122 + 2 Au 2 ct2 Mg 0.000E+00 0.000E+00 8.000E+00 0.00 114 + 3 Au 2 ct2 Au 0.000E+00 0.000E+00 8.000E+00 0.00 136 + 4 Au 2 ct2 Mg 1.000E-03 0.000E+00 8.000E+00 0.00 115 + 5 Au 2 ct2 Mg 2.000E-03 0.000E+00 8.000E+00 0.00 116 + 6 Au 2 ct2 Mg 3.000E-03 0.000E+00 8.000E+00 0.00 117 + 7 Au 2 ct2 O 4.000E-03 0.000E+00 8.000E+00 0.00 123 + 8 Au 2 ct2 Mg 4.000E-03 0.000E+00 8.000E+00 0.00 118 + 9 Au 2 ct2 Au 4.000E-03 0.000E+00 8.000E+00 0.00 137 + 10 Au 2 ct2 Mg 5.000E-03 0.000E+00 8.000E+00 0.00 119 + 11 Au 2 ct2 O 8.000E-03 0.000E+00 8.000E+00 0.00 124 + 12 Au 2 ct2 Au 8.000E-03 0.000E+00 8.000E+00 0.00 138 + 13 Au 2 ct2 Au 1.200E-02 0.000E+00 8.000E+00 0.00 139 + 14 Au 2 ct2 O 1.300E-02 0.000E+00 8.000E+00 0.00 125 + 15 Au 2 ct2 Au 1.700E-02 0.000E+00 8.000E+00 0.00 140 + 16 Au 2 ct2 O 1.800E-02 0.000E+00 8.000E+00 0.00 126 + 17 Au 2 ct2 Au 2.200E-02 0.000E+00 8.000E+00 0.00 141 + 18 Au 2 ct2 O 2.400E-02 0.000E+00 8.000E+00 0.00 127 + 19 Au 3 ct2 O Au 0.000E+00 0.000E+00 8.000E+00 1 -2.0 0.00 340 + 20 Au 3 ct2 O Au 0.000E+00 0.000E+00 8.000E+00 1 -1.0 0.00 339 + 21 Au 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 -1 1.0 0.00 324 + 22 Au 3 ct2 O O 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 332 + 23 Au 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 322 + 24 Au 3 ct2 Mg Mg 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 317 + 25 Au 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 -1 2.0 0.00 325 + 26 Au 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 323 + 27 Au 3 ct2 Mg Mg 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 318 +------------------------------------------------------------------------------------------------- +Minimum cutoff radius for element O: 8.000000 +Minimum cutoff radius for element Mg: 8.000000 +Minimum cutoff radius for element Al: 8.000000 +Minimum cutoff radius for element Au: 8.000000 +Maximum cutoff radius (global) : 8.000000 +******************************************************************************* + +*** SETUP: SYMMETRY FUNCTION MEMORY ******************************************* + +Symmetry function derivatives memory table for element O : +------------------------------------------------------------------------------- +Relevant symmetry functions for neighbors with element: +- O: 19 of 53 ( 35.8 ) +- Mg: 28 of 53 ( 52.8 ) +- Al: 16 of 53 ( 30.2 ) +- Au: 10 of 53 ( 18.9 ) +------------------------------------------------------------------------------- +Symmetry function derivatives memory table for element Mg : +------------------------------------------------------------------------------- +Relevant symmetry functions for neighbors with element: +- O: 29 of 51 ( 56.9 ) +- Mg: 16 of 51 ( 31.4 ) +- Al: 11 of 51 ( 21.6 ) +- Au: 12 of 51 ( 23.5 ) +------------------------------------------------------------------------------- +Symmetry function derivatives memory table for element Al : +------------------------------------------------------------------------------- +Relevant symmetry functions for neighbors with element: +- O: 13 of 20 ( 65.0 ) +- Mg: 10 of 20 ( 50.0 ) +- Al: 0 of 20 ( 0.0 ) +- Au: 0 of 20 ( 0.0 ) +------------------------------------------------------------------------------- +Symmetry function derivatives memory table for element Au : +------------------------------------------------------------------------------- +Relevant symmetry functions for neighbors with element: +- O: 13 of 27 ( 48.1 ) +- Mg: 12 of 27 ( 44.4 ) +- Al: 0 of 27 ( 0.0 ) +- Au: 8 of 27 ( 29.6 ) +------------------------------------------------------------------------------- +******************************************************************************* + +*** SETUP: SYMMETRY FUNCTION CACHE ******************************************** + +Element O: in total 8 caches, used 18.25 times on average. +Element Mg: in total 8 caches, used 17.00 times on average. +Element Al: in total 4 caches, used 11.50 times on average. +Element Au: in total 6 caches, used 11.00 times on average. +******************************************************************************* + +*** SETUP: SYMMETRY FUNCTION GROUPS ******************************************* + +Abbreviations: +-------------- +ind .... Symmetry function index. +ec ..... Central atom element. +tp ..... Symmetry function type. +sbtp ... Symmetry function subtype (e.g. cutoff type). +e1 ..... Neighbor 1 element. +e2 ..... Neighbor 2 element. +eta .... Gaussian width eta. +rs/rl... Shift distance of Gaussian or left cutoff radius for polynomial. +angl.... Left cutoff angle for polynomial. +angr.... Right cutoff angle for polynomial. +la ..... Angle prefactor lambda. +zeta ... Angle term exponent zeta. +rc ..... Cutoff radius / right cutoff radius for polynomial. +a ...... Free parameter alpha (e.g. cutoff alpha). +ln ..... Line number in settings file. +mi ..... Member index. +sfi .... Symmetry function index. +e ...... Recalculate exponential term. + +Short range atomic symmetry function groups element O : +---------------------------------------------------------------------------------------------------------- + ind ec tp sbtp e1 e2 eta rs/rl rc angl angr la zeta a ln mi sfi e +---------------------------------------------------------------------------------------------------------- + 1 O 2 ct2 O * * 8.000E+00 0.00 * * * + - - - - - 0.000E+00 0.000E+00 - - 100 1 1 + - - - - - 1.000E-03 0.000E+00 - - 101 2 5 + - - - - - 2.000E-03 0.000E+00 - - 102 3 6 + - - - - - 3.000E-03 0.000E+00 - - 103 4 7 + - - - - - 4.000E-03 0.000E+00 - - 104 5 9 + - - - - - 5.000E-03 0.000E+00 - - 105 6 12 + 2 O 2 ct2 Mg * * 8.000E+00 0.00 * * * + - - - - - 0.000E+00 0.000E+00 - - 86 1 2 + - - - - - 4.000E-03 0.000E+00 - - 87 2 10 + - - - - - 7.000E-03 0.000E+00 - - 88 3 14 + - - - - - 1.000E-02 0.000E+00 - - 89 4 17 + - - - - - 1.400E-02 0.000E+00 - - 90 5 20 + - - - - - 1.800E-02 0.000E+00 - - 91 6 22 + 3 O 2 ct2 Al * * 8.000E+00 0.00 * * * + - - - - - 0.000E+00 0.000E+00 - - 144 1 3 + - - - - - 3.000E-03 0.000E+00 - - 145 2 8 + - - - - - 5.000E-03 0.000E+00 - - 146 3 13 + - - - - - 8.000E-03 0.000E+00 - - 147 4 15 + - - - - - 1.100E-02 0.000E+00 - - 148 5 18 + - - - - - 1.400E-02 0.000E+00 - - 149 6 21 + 4 O 2 ct2 Au * * 8.000E+00 0.00 * * * + - - - - - 0.000E+00 0.000E+00 - - 129 1 4 + - - - - - 4.000E-03 0.000E+00 - - 130 2 11 + - - - - - 8.000E-03 0.000E+00 - - 131 3 16 + - - - - - 1.300E-02 0.000E+00 - - 132 4 19 + - - - - - 1.800E-02 0.000E+00 - - 133 5 23 + - - - - - 2.400E-02 0.000E+00 - - 134 6 24 + 5 O 3 ct2 O O * * 8.000E+00 * * 0.00 * * * * + - - - - - - 0.000E+00 0.000E+00 - -1 1.0 - 273 1 25 1 + - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 271 2 31 0 + - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 272 3 42 0 + 6 O 3 ct2 O Mg * * 8.000E+00 * * 0.00 * * * * + - - - - - - 0.000E+00 0.000E+00 - -1 1.0 - 252 1 26 1 + - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 248 2 32 0 + - - - - - - 0.000E+00 0.000E+00 - -1 2.0 - 253 3 37 0 + - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 249 4 43 0 + - - - - - - 0.000E+00 0.000E+00 - 1 4.0 - 250 5 50 0 + - - - - - - 0.000E+00 0.000E+00 - 1 8.0 - 251 6 53 0 + 7 O 3 ct2 O Al * * 8.000E+00 * * 0.00 * * * * + - - - - - - 0.000E+00 0.000E+00 - -1 1.0 - 277 1 27 1 + - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 275 2 33 0 + - - - - - - 0.000E+00 0.000E+00 - -1 2.0 - 278 3 38 0 + - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 276 4 44 0 + 8 O 3 ct2 Mg Mg * * 8.000E+00 * * 0.00 * * * * + - - - - - - 0.000E+00 0.000E+00 - -1 1.0 - 243 1 28 1 + - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 239 2 34 0 + - - - - - - 0.000E+00 0.000E+00 - -1 2.0 - 244 3 39 0 + - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 240 4 45 0 + - - - - - - 0.000E+00 0.000E+00 - -1 4.0 - 245 5 48 0 + - - - - - - 0.000E+00 0.000E+00 - 1 4.0 - 241 6 51 0 + 9 O 3 ct2 Mg Al * * 8.000E+00 * * 0.00 * * * * + - - - - - - 0.000E+00 0.000E+00 - -1 1.0 - 261 1 29 1 + - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 257 2 35 0 + - - - - - - 0.000E+00 0.000E+00 - -1 2.0 - 262 3 40 0 + - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 258 4 46 0 + - - - - - - 0.000E+00 0.000E+00 - -1 4.0 - 263 5 49 0 + - - - - - - 0.000E+00 0.000E+00 - 1 4.0 - 259 6 52 0 + 10 O 3 ct2 Mg Au * * 8.000E+00 * * 0.00 * * * * + - - - - - - 0.000E+00 0.000E+00 - -1 1.0 - 268 1 30 1 + - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 266 2 36 0 + - - - - - - 0.000E+00 0.000E+00 - -1 2.0 - 269 3 41 0 + - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 267 4 47 0 +---------------------------------------------------------------------------------------------------------- +Short range atomic symmetry function groups element Mg : +---------------------------------------------------------------------------------------------------------- + ind ec tp sbtp e1 e2 eta rs/rl rc angl angr la zeta a ln mi sfi e +---------------------------------------------------------------------------------------------------------- + 1 Mg 2 ct2 O * * 8.000E+00 0.00 * * * + - - - - - 0.000E+00 0.000E+00 - - 93 1 1 + - - - - - 4.000E-03 0.000E+00 - - 94 2 14 + - - - - - 7.000E-03 0.000E+00 - - 95 3 21 + - - - - - 1.000E-02 0.000E+00 - - 96 4 22 + - - - - - 1.400E-02 0.000E+00 - - 97 5 23 + - - - - - 1.800E-02 0.000E+00 - - 98 6 24 + 2 Mg 2 ct2 Mg * * 8.000E+00 0.00 * * * + - - - - - 0.000E+00 0.000E+00 - - 78 1 2 + - - - - - 1.000E-03 0.000E+00 - - 79 2 5 + - - - - - 2.000E-03 0.000E+00 - - 80 3 8 + - - - - - 3.000E-03 0.000E+00 - - 81 4 11 + - - - - - 4.000E-03 0.000E+00 - - 82 5 15 + - - - - - 5.000E-03 0.000E+00 - - 83 6 18 + 3 Mg 2 ct2 Al * * 8.000E+00 0.00 * * * + - - - - - 0.000E+00 0.000E+00 - - 165 1 3 + - - - - - 1.000E-03 0.000E+00 - - 166 2 6 + - - - - - 2.000E-03 0.000E+00 - - 167 3 9 + - - - - - 3.000E-03 0.000E+00 - - 168 4 12 + - - - - - 4.000E-03 0.000E+00 - - 169 5 16 + - - - - - 5.000E-03 0.000E+00 - - 170 6 19 + 4 Mg 2 ct2 Au * * 8.000E+00 0.00 * * * + - - - - - 0.000E+00 0.000E+00 - - 107 1 4 + - - - - - 1.000E-03 0.000E+00 - - 108 2 7 + - - - - - 2.000E-03 0.000E+00 - - 109 3 10 + - - - - - 3.000E-03 0.000E+00 - - 110 4 13 + - - - - - 4.000E-03 0.000E+00 - - 111 5 17 + - - - - - 5.000E-03 0.000E+00 - - 112 6 20 + 5 Mg 3 ct2 O O * * 8.000E+00 * * 0.00 * * * * + - - - - - - 0.000E+00 0.000E+00 - -1 1.0 - 210 1 25 1 + - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 206 2 30 0 + - - - - - - 0.000E+00 0.000E+00 - -1 2.0 - 211 3 35 0 + - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 207 4 38 0 + - - - - - - 0.000E+00 0.000E+00 - -1 4.0 - 212 5 43 0 + - - - - - - 0.000E+00 0.000E+00 - 1 4.0 - 208 6 44 0 + 6 Mg 3 ct2 O Mg * * 8.000E+00 * * 0.00 * * * * + - - - - - - 0.000E+00 0.000E+00 - -1 1.0 - 191 1 26 1 + - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 187 2 31 0 + - - - - - - 0.000E+00 0.000E+00 - -1 2.0 - 192 3 36 0 + - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 188 4 39 0 + - - - - - - 0.000E+00 0.000E+00 - 1 4.0 - 189 5 45 0 + - - - - - - 0.000E+00 0.000E+00 - 1 8.0 - 190 6 49 0 + 7 Mg 3 ct2 O Al * * 8.000E+00 * * 0.00 * * * * + - - - - - - 0.000E+00 0.000E+00 - -1 1.0 - 219 1 27 1 + - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 215 2 32 0 + - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 216 3 40 0 + - - - - - - 0.000E+00 0.000E+00 - 1 4.0 - 217 4 46 0 + - - - - - - 0.000E+00 0.000E+00 - 1 8.0 - 218 5 50 0 + 8 Mg 3 ct2 O Au * * 8.000E+00 * * 0.00 * * * * + - - - - - - 0.000E+00 0.000E+00 - -1 1.0 - 226 1 28 1 + - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 222 2 33 0 + - - - - - - 0.000E+00 0.000E+00 - -1 2.0 - 227 3 37 0 + - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 223 4 41 0 + - - - - - - 0.000E+00 0.000E+00 - 1 4.0 - 224 5 47 0 + - - - - - - 0.000E+00 0.000E+00 - 1 8.0 - 225 6 51 0 + 9 Mg 3 ct2 Mg Mg * * 8.000E+00 * * 0.00 * * * * + - - - - - - 0.000E+00 0.000E+00 - -1 1.0 - 184 1 29 1 + - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 180 2 34 0 + - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 181 3 42 0 + - - - - - - 0.000E+00 0.000E+00 - 1 4.0 - 182 4 48 0 +---------------------------------------------------------------------------------------------------------- +Short range atomic symmetry function groups element Al : +---------------------------------------------------------------------------------------------------------- + ind ec tp sbtp e1 e2 eta rs/rl rc angl angr la zeta a ln mi sfi e +---------------------------------------------------------------------------------------------------------- + 1 Al 2 ct2 O * * 8.000E+00 0.00 * * * + - - - - - 0.000E+00 0.000E+00 - - 151 1 1 + - - - - - 3.000E-03 0.000E+00 - - 152 2 5 + - - - - - 5.000E-03 0.000E+00 - - 153 3 8 + - - - - - 8.000E-03 0.000E+00 - - 154 4 10 + - - - - - 1.100E-02 0.000E+00 - - 155 5 11 + - - - - - 1.400E-02 0.000E+00 - - 156 6 12 + 2 Al 2 ct2 Mg * * 8.000E+00 0.00 * * * + - - - - - 0.000E+00 0.000E+00 - - 158 1 2 + - - - - - 1.000E-03 0.000E+00 - - 159 2 3 + - - - - - 2.000E-03 0.000E+00 - - 160 3 4 + - - - - - 3.000E-03 0.000E+00 - - 161 4 6 + - - - - - 4.000E-03 0.000E+00 - - 162 5 7 + - - - - - 5.000E-03 0.000E+00 - - 163 6 9 + 3 Al 3 ct2 O O * * 8.000E+00 * * 0.00 * * * * + - - - - - - 0.000E+00 0.000E+00 - -1 1.0 - 302 1 13 1 + - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 300 2 15 0 + - - - - - - 0.000E+00 0.000E+00 - -1 2.0 - 303 3 18 0 + - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 301 4 19 0 + 4 Al 3 ct2 O Mg * * 8.000E+00 * * 0.00 * * * * + - - - - - - 0.000E+00 0.000E+00 - -1 1.0 - 292 1 14 1 + - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 290 2 16 0 + - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 291 3 20 0 + 5 Al 3 ct2 Mg Mg * * 8.000E+00 * * 0.00 * * * * + - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 285 1 17 1 +---------------------------------------------------------------------------------------------------------- +Short range atomic symmetry function groups element Au : +---------------------------------------------------------------------------------------------------------- + ind ec tp sbtp e1 e2 eta rs/rl rc angl angr la zeta a ln mi sfi e +---------------------------------------------------------------------------------------------------------- + 1 Au 2 ct2 O * * 8.000E+00 0.00 * * * + - - - - - 0.000E+00 0.000E+00 - - 122 1 1 + - - - - - 4.000E-03 0.000E+00 - - 123 2 7 + - - - - - 8.000E-03 0.000E+00 - - 124 3 11 + - - - - - 1.300E-02 0.000E+00 - - 125 4 14 + - - - - - 1.800E-02 0.000E+00 - - 126 5 16 + - - - - - 2.400E-02 0.000E+00 - - 127 6 18 + 2 Au 2 ct2 Mg * * 8.000E+00 0.00 * * * + - - - - - 0.000E+00 0.000E+00 - - 114 1 2 + - - - - - 1.000E-03 0.000E+00 - - 115 2 4 + - - - - - 2.000E-03 0.000E+00 - - 116 3 5 + - - - - - 3.000E-03 0.000E+00 - - 117 4 6 + - - - - - 4.000E-03 0.000E+00 - - 118 5 8 + - - - - - 5.000E-03 0.000E+00 - - 119 6 10 + 3 Au 2 ct2 Au * * 8.000E+00 0.00 * * * + - - - - - 0.000E+00 0.000E+00 - - 136 1 3 + - - - - - 4.000E-03 0.000E+00 - - 137 2 9 + - - - - - 8.000E-03 0.000E+00 - - 138 3 12 + - - - - - 1.200E-02 0.000E+00 - - 139 4 13 + - - - - - 1.700E-02 0.000E+00 - - 140 5 15 + - - - - - 2.200E-02 0.000E+00 - - 141 6 17 + 4 Au 3 ct2 O O * * 8.000E+00 * * 0.00 * * * * + - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 332 1 22 1 + 5 Au 3 ct2 O Mg * * 8.000E+00 * * 0.00 * * * * + - - - - - - 0.000E+00 0.000E+00 - -1 1.0 - 324 1 21 1 + - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 322 2 23 0 + - - - - - - 0.000E+00 0.000E+00 - -1 2.0 - 325 3 25 0 + - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 323 4 26 0 + 6 Au 3 ct2 O Au * * 8.000E+00 * * 0.00 * * * * + - - - - - - 0.000E+00 0.000E+00 - 1 -2.0 - 340 1 19 1 + - - - - - - 0.000E+00 0.000E+00 - 1 -1.0 - 339 2 20 0 + 7 Au 3 ct2 Mg Mg * * 8.000E+00 * * 0.00 * * * * + - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 317 1 24 1 + - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 318 2 27 0 +---------------------------------------------------------------------------------------------------------- +******************************************************************************* + +*** SETUP: NEURAL NETWORKS **************************************************** + +Normalize neurons (all elements): 0 +------------------------------------------------------------------------------- +Atomic electronegativity NN for element O : +Number of weights : 1035 +Number of biases : 31 +Number of connections: 1066 +Architecture 53 15 15 1 +------------------------------------------------------------------------------- + 1 G t t l + 2 G t t + 3 G t t + 4 G t t + 5 G t t + 6 G t t + 7 G t t + 8 G t t + 9 G t t + 10 G t t + 11 G t t + 12 G t t + 13 G t t + 14 G t t + 15 G t t + 16 G + 17 G + 18 G + 19 G + 20 G + 21 G + 22 G + 23 G + 24 G + 25 G + 26 G + 27 G + 28 G + 29 G + 30 G + 31 G + 32 G + 33 G + 34 G + 35 G + 36 G + 37 G + 38 G + 39 G + 40 G + 41 G + 42 G + 43 G + 44 G + 45 G + 46 G + 47 G + 48 G + 49 G + 50 G + 51 G + 52 G + 53 G +------------------------------------------------------------------------------- +Atomic electronegativity NN for element Mg : +Number of weights : 1005 +Number of biases : 31 +Number of connections: 1036 +Architecture 51 15 15 1 +------------------------------------------------------------------------------- + 1 G t t l + 2 G t t + 3 G t t + 4 G t t + 5 G t t + 6 G t t + 7 G t t + 8 G t t + 9 G t t + 10 G t t + 11 G t t + 12 G t t + 13 G t t + 14 G t t + 15 G t t + 16 G + 17 G + 18 G + 19 G + 20 G + 21 G + 22 G + 23 G + 24 G + 25 G + 26 G + 27 G + 28 G + 29 G + 30 G + 31 G + 32 G + 33 G + 34 G + 35 G + 36 G + 37 G + 38 G + 39 G + 40 G + 41 G + 42 G + 43 G + 44 G + 45 G + 46 G + 47 G + 48 G + 49 G + 50 G + 51 G +------------------------------------------------------------------------------- +Atomic electronegativity NN for element Al : +Number of weights : 540 +Number of biases : 31 +Number of connections: 571 +Architecture 20 15 15 1 +------------------------------------------------------------------------------- + 1 G t t l + 2 G t t + 3 G t t + 4 G t t + 5 G t t + 6 G t t + 7 G t t + 8 G t t + 9 G t t + 10 G t t + 11 G t t + 12 G t t + 13 G t t + 14 G t t + 15 G t t + 16 G + 17 G + 18 G + 19 G + 20 G +------------------------------------------------------------------------------- +Atomic electronegativity NN for element Au : +Number of weights : 645 +Number of biases : 31 +Number of connections: 676 +Architecture 27 15 15 1 +------------------------------------------------------------------------------- + 1 G t t l + 2 G t t + 3 G t t + 4 G t t + 5 G t t + 6 G t t + 7 G t t + 8 G t t + 9 G t t + 10 G t t + 11 G t t + 12 G t t + 13 G t t + 14 G t t + 15 G t t + 16 G + 17 G + 18 G + 19 G + 20 G + 21 G + 22 G + 23 G + 24 G + 25 G + 26 G + 27 G +------------------------------------------------------------------------------- +Atomic short range NN for element O : +Number of weights : 1050 +Number of biases : 31 +Number of connections: 1081 +Architecture 54 15 15 1 +------------------------------------------------------------------------------- + 1 G t t l + 2 G t t + 3 G t t + 4 G t t + 5 G t t + 6 G t t + 7 G t t + 8 G t t + 9 G t t + 10 G t t + 11 G t t + 12 G t t + 13 G t t + 14 G t t + 15 G t t + 16 G + 17 G + 18 G + 19 G + 20 G + 21 G + 22 G + 23 G + 24 G + 25 G + 26 G + 27 G + 28 G + 29 G + 30 G + 31 G + 32 G + 33 G + 34 G + 35 G + 36 G + 37 G + 38 G + 39 G + 40 G + 41 G + 42 G + 43 G + 44 G + 45 G + 46 G + 47 G + 48 G + 49 G + 50 G + 51 G + 52 G + 53 G + 54 G +------------------------------------------------------------------------------- +Atomic short range NN for element Mg : +Number of weights : 1020 +Number of biases : 31 +Number of connections: 1051 +Architecture 52 15 15 1 +------------------------------------------------------------------------------- + 1 G t t l + 2 G t t + 3 G t t + 4 G t t + 5 G t t + 6 G t t + 7 G t t + 8 G t t + 9 G t t + 10 G t t + 11 G t t + 12 G t t + 13 G t t + 14 G t t + 15 G t t + 16 G + 17 G + 18 G + 19 G + 20 G + 21 G + 22 G + 23 G + 24 G + 25 G + 26 G + 27 G + 28 G + 29 G + 30 G + 31 G + 32 G + 33 G + 34 G + 35 G + 36 G + 37 G + 38 G + 39 G + 40 G + 41 G + 42 G + 43 G + 44 G + 45 G + 46 G + 47 G + 48 G + 49 G + 50 G + 51 G + 52 G +------------------------------------------------------------------------------- +Atomic short range NN for element Al : +Number of weights : 555 +Number of biases : 31 +Number of connections: 586 +Architecture 21 15 15 1 +------------------------------------------------------------------------------- + 1 G t t l + 2 G t t + 3 G t t + 4 G t t + 5 G t t + 6 G t t + 7 G t t + 8 G t t + 9 G t t + 10 G t t + 11 G t t + 12 G t t + 13 G t t + 14 G t t + 15 G t t + 16 G + 17 G + 18 G + 19 G + 20 G + 21 G +------------------------------------------------------------------------------- +Atomic short range NN for element Au : +Number of weights : 660 +Number of biases : 31 +Number of connections: 691 +Architecture 28 15 15 1 +------------------------------------------------------------------------------- + 1 G t t l + 2 G t t + 3 G t t + 4 G t t + 5 G t t + 6 G t t + 7 G t t + 8 G t t + 9 G t t + 10 G t t + 11 G t t + 12 G t t + 13 G t t + 14 G t t + 15 G t t + 16 G + 17 G + 18 G + 19 G + 20 G + 21 G + 22 G + 23 G + 24 G + 25 G + 26 G + 27 G + 28 G +------------------------------------------------------------------------------- +******************************************************************************* + +*** SETUP: SYMMETRY FUNCTION SCALING ****************************************** + +Equal scaling type for all symmetry functions: +Scaling type::ST_SCALECENTER (3) +Gs = Smin + (Smax - Smin) * (G - Gmean) / (Gmax - Gmin) +WARNING: Keyword "scale_min_short" not found. + Default value for Smin = 0.0. +WARNING: Keyword "scale_max_short" not found. + Default value for Smax = 1.0. +Smin = 0.000000 +Smax = 1.000000 +Symmetry function scaling statistics from file: scaling.data +------------------------------------------------------------------------------- + +Abbreviations: +-------------- +ind ..... Symmetry function index. +min ..... Minimum symmetry function value. +max ..... Maximum symmetry function value. +mean .... Mean symmetry function value. +sigma ... Standard deviation of symmetry function values. +sf ...... Scaling factor for derivatives. +Smin .... Desired minimum scaled symmetry function value. +Smax .... Desired maximum scaled symmetry function value. +t ....... Scaling type. + +Scaling data for symmetry functions element O : +------------------------------------------------------------------------------- + ind min max mean sigma sf Smin Smax t +------------------------------------------------------------------------------- + 1 1.57E-01 2.80E-01 2.34E-01 0.00E+00 8.12E+00 0.00 1.00 3 + 2 3.79E-01 6.22E-01 5.46E-01 0.00E+00 4.12E+00 0.00 1.00 3 + 3 0.00E+00 2.05E-01 1.66E-02 0.00E+00 4.87E+00 0.00 1.00 3 + 4 0.00E+00 1.67E-01 1.16E-03 0.00E+00 5.98E+00 0.00 1.00 3 + 5 1.52E-01 2.71E-01 2.27E-01 0.00E+00 8.37E+00 0.00 1.00 3 + 6 1.47E-01 2.63E-01 2.19E-01 0.00E+00 8.62E+00 0.00 1.00 3 + 7 1.42E-01 2.55E-01 2.12E-01 0.00E+00 8.88E+00 0.00 1.00 3 + 8 0.00E+00 1.96E-01 1.57E-02 0.00E+00 5.11E+00 0.00 1.00 3 + 9 1.37E-01 2.47E-01 2.06E-01 0.00E+00 9.15E+00 0.00 1.00 3 + 10 3.54E-01 5.82E-01 5.10E-01 0.00E+00 4.37E+00 0.00 1.00 3 + 11 0.00E+00 1.61E-01 1.05E-03 0.00E+00 6.20E+00 0.00 1.00 3 + 12 1.33E-01 2.39E-01 1.99E-01 0.00E+00 9.43E+00 0.00 1.00 3 + 13 0.00E+00 1.90E-01 1.52E-02 0.00E+00 5.27E+00 0.00 1.00 3 + 14 3.36E-01 5.54E-01 4.85E-01 0.00E+00 4.58E+00 0.00 1.00 3 + 15 0.00E+00 1.81E-01 1.45E-02 0.00E+00 5.52E+00 0.00 1.00 3 + 16 0.00E+00 1.55E-01 9.47E-04 0.00E+00 6.44E+00 0.00 1.00 3 + 17 3.19E-01 5.28E-01 4.61E-01 0.00E+00 4.79E+00 0.00 1.00 3 + 18 0.00E+00 1.73E-01 1.37E-02 0.00E+00 5.78E+00 0.00 1.00 3 + 19 0.00E+00 1.48E-01 8.40E-04 0.00E+00 6.74E+00 0.00 1.00 3 + 20 2.98E-01 4.95E-01 4.31E-01 0.00E+00 5.08E+00 0.00 1.00 3 + 21 0.00E+00 1.65E-01 1.31E-02 0.00E+00 6.05E+00 0.00 1.00 3 + 22 2.78E-01 4.64E-01 4.03E-01 0.00E+00 5.38E+00 0.00 1.00 3 + 23 0.00E+00 1.42E-01 7.47E-04 0.00E+00 7.06E+00 0.00 1.00 3 + 24 0.00E+00 1.34E-01 6.52E-04 0.00E+00 7.46E+00 0.00 1.00 3 + 25 4.58E-05 1.53E-04 1.06E-04 0.00E+00 9.33E+03 0.00 1.00 3 + 26 6.81E-04 1.73E-03 1.35E-03 0.00E+00 9.49E+02 0.00 1.00 3 + 27 0.00E+00 5.81E-04 4.36E-05 0.00E+00 1.72E+03 0.00 1.00 3 + 28 6.88E-04 3.09E-03 2.09E-03 0.00E+00 4.16E+02 0.00 1.00 3 + 29 0.00E+00 1.98E-03 1.40E-04 0.00E+00 5.06E+02 0.00 1.00 3 + 30 0.00E+00 2.86E-03 6.89E-06 0.00E+00 3.50E+02 0.00 1.00 3 + 31 1.41E-04 4.59E-04 3.18E-04 0.00E+00 3.15E+03 0.00 1.00 3 + 32 3.88E-03 9.57E-03 7.51E-03 0.00E+00 1.76E+02 0.00 1.00 3 + 33 0.00E+00 3.17E-03 2.42E-04 0.00E+00 3.15E+02 0.00 1.00 3 + 34 7.24E-04 3.19E-03 2.19E-03 0.00E+00 4.05E+02 0.00 1.00 3 + 35 0.00E+00 2.02E-03 1.46E-04 0.00E+00 4.96E+02 0.00 1.00 3 + 36 0.00E+00 2.85E-03 8.77E-06 0.00E+00 3.51E+02 0.00 1.00 3 + 37 1.08E-04 2.99E-04 2.27E-04 0.00E+00 5.26E+03 0.00 1.00 3 + 38 0.00E+00 1.00E-04 7.40E-06 0.00E+00 9.99E+03 0.00 1.00 3 + 39 3.38E-04 1.53E-03 1.04E-03 0.00E+00 8.36E+02 0.00 1.00 3 + 40 0.00E+00 9.86E-04 6.91E-05 0.00E+00 1.01E+03 0.00 1.00 3 + 41 0.00E+00 1.45E-03 3.25E-06 0.00E+00 6.89E+02 0.00 1.00 3 + 42 1.06E-04 3.44E-04 2.39E-04 0.00E+00 4.20E+03 0.00 1.00 3 + 43 3.31E-03 8.13E-03 6.39E-03 0.00E+00 2.08E+02 0.00 1.00 3 + 44 0.00E+00 2.70E-03 2.06E-04 0.00E+00 3.71E+02 0.00 1.00 3 + 45 3.76E-04 1.64E-03 1.13E-03 0.00E+00 7.92E+02 0.00 1.00 3 + 46 0.00E+00 1.03E-03 7.59E-05 0.00E+00 9.75E+02 0.00 1.00 3 + 47 0.00E+00 1.44E-03 5.14E-06 0.00E+00 6.93E+02 0.00 1.00 3 + 48 8.32E-05 3.82E-04 2.58E-04 0.00E+00 3.35E+03 0.00 1.00 3 + 49 0.00E+00 2.48E-04 1.72E-05 0.00E+00 4.04E+03 0.00 1.00 3 + 50 2.42E-03 5.91E-03 4.65E-03 0.00E+00 2.86E+02 0.00 1.00 3 + 51 1.08E-04 4.64E-04 3.22E-04 0.00E+00 2.81E+03 0.00 1.00 3 + 52 0.00E+00 2.74E-04 2.17E-05 0.00E+00 3.65E+03 0.00 1.00 3 + 53 1.29E-03 3.15E-03 2.48E-03 0.00E+00 5.37E+02 0.00 1.00 3 +------------------------------------------------------------------------------- +Scaling data for symmetry functions element Mg : +------------------------------------------------------------------------------- + ind min max mean sigma sf Smin Smax t +------------------------------------------------------------------------------- + 1 4.65E-01 6.23E-01 5.61E-01 0.00E+00 6.35E+00 0.00 1.00 3 + 2 1.20E-01 2.78E-01 2.26E-01 0.00E+00 6.31E+00 0.00 1.00 3 + 3 0.00E+00 5.23E-02 7.52E-03 0.00E+00 1.91E+01 0.00 1.00 3 + 4 0.00E+00 8.23E-02 1.28E-03 0.00E+00 1.21E+01 0.00 1.00 3 + 5 1.16E-01 2.70E-01 2.19E-01 0.00E+00 6.51E+00 0.00 1.00 3 + 6 0.00E+00 5.07E-02 7.28E-03 0.00E+00 1.97E+01 0.00 1.00 3 + 7 0.00E+00 8.08E-02 1.24E-03 0.00E+00 1.24E+01 0.00 1.00 3 + 8 1.12E-01 2.61E-01 2.12E-01 0.00E+00 6.72E+00 0.00 1.00 3 + 9 0.00E+00 4.92E-02 7.05E-03 0.00E+00 2.03E+01 0.00 1.00 3 + 10 0.00E+00 7.93E-02 1.21E-03 0.00E+00 1.26E+01 0.00 1.00 3 + 11 1.09E-01 2.53E-01 2.05E-01 0.00E+00 6.93E+00 0.00 1.00 3 + 12 0.00E+00 4.77E-02 6.82E-03 0.00E+00 2.10E+01 0.00 1.00 3 + 13 0.00E+00 7.78E-02 1.17E-03 0.00E+00 1.29E+01 0.00 1.00 3 + 14 4.34E-01 5.83E-01 5.24E-01 0.00E+00 6.71E+00 0.00 1.00 3 + 15 1.05E-01 2.45E-01 1.98E-01 0.00E+00 7.15E+00 0.00 1.00 3 + 16 0.00E+00 4.62E-02 6.60E-03 0.00E+00 2.16E+01 0.00 1.00 3 + 17 0.00E+00 7.63E-02 1.13E-03 0.00E+00 1.31E+01 0.00 1.00 3 + 18 1.02E-01 2.37E-01 1.92E-01 0.00E+00 7.37E+00 0.00 1.00 3 + 19 0.00E+00 4.48E-02 6.39E-03 0.00E+00 2.23E+01 0.00 1.00 3 + 20 0.00E+00 7.49E-02 1.10E-03 0.00E+00 1.34E+01 0.00 1.00 3 + 21 4.12E-01 5.55E-01 4.98E-01 0.00E+00 7.00E+00 0.00 1.00 3 + 22 3.91E-01 5.29E-01 4.74E-01 0.00E+00 7.29E+00 0.00 1.00 3 + 23 3.65E-01 4.95E-01 4.43E-01 0.00E+00 7.69E+00 0.00 1.00 3 + 24 3.41E-01 4.64E-01 4.15E-01 0.00E+00 8.12E+00 0.00 1.00 3 + 25 1.30E-03 3.07E-03 2.23E-03 0.00E+00 5.65E+02 0.00 1.00 3 + 26 6.58E-04 1.75E-03 1.34E-03 0.00E+00 9.18E+02 0.00 1.00 3 + 27 0.00E+00 3.44E-04 4.49E-05 0.00E+00 2.91E+03 0.00 1.00 3 + 28 0.00E+00 5.37E-04 3.40E-06 0.00E+00 1.86E+03 0.00 1.00 3 + 29 1.59E-05 1.50E-04 9.83E-05 0.00E+00 7.45E+03 0.00 1.00 3 + 30 1.38E-03 3.20E-03 2.33E-03 0.00E+00 5.50E+02 0.00 1.00 3 + 31 3.78E-03 9.62E-03 7.47E-03 0.00E+00 1.71E+02 0.00 1.00 3 + 32 0.00E+00 1.85E-03 2.49E-04 0.00E+00 5.39E+02 0.00 1.00 3 + 33 0.00E+00 1.67E-03 1.27E-05 0.00E+00 5.99E+02 0.00 1.00 3 + 34 4.86E-05 4.51E-04 2.95E-04 0.00E+00 2.49E+03 0.00 1.00 3 + 35 6.41E-04 1.52E-03 1.10E-03 0.00E+00 1.13E+03 0.00 1.00 3 + 36 1.04E-04 3.03E-04 2.26E-04 0.00E+00 5.04E+03 0.00 1.00 3 + 37 0.00E+00 2.63E-04 1.02E-06 0.00E+00 3.80E+03 0.00 1.00 3 + 38 7.10E-04 1.65E-03 1.20E-03 0.00E+00 1.07E+03 0.00 1.00 3 + 39 3.22E-03 8.17E-03 6.36E-03 0.00E+00 2.02E+02 0.00 1.00 3 + 40 0.00E+00 1.58E-03 2.12E-04 0.00E+00 6.35E+02 0.00 1.00 3 + 41 0.00E+00 1.45E-03 1.03E-05 0.00E+00 6.89E+02 0.00 1.00 3 + 42 3.66E-05 3.38E-04 2.21E-04 0.00E+00 3.31E+03 0.00 1.00 3 + 43 1.56E-04 3.80E-04 2.74E-04 0.00E+00 4.48E+03 0.00 1.00 3 + 44 1.98E-04 4.62E-04 3.42E-04 0.00E+00 3.79E+03 0.00 1.00 3 + 45 2.35E-03 5.94E-03 4.62E-03 0.00E+00 2.79E+02 0.00 1.00 3 + 46 0.00E+00 1.14E-03 1.54E-04 0.00E+00 8.73E+02 0.00 1.00 3 + 47 0.00E+00 1.12E-03 7.19E-06 0.00E+00 8.90E+02 0.00 1.00 3 + 48 2.04E-05 1.90E-04 1.24E-04 0.00E+00 5.88E+03 0.00 1.00 3 + 49 1.26E-03 3.17E-03 2.47E-03 0.00E+00 5.25E+02 0.00 1.00 3 + 50 0.00E+00 6.11E-04 8.23E-05 0.00E+00 1.64E+03 0.00 1.00 3 + 51 0.00E+00 6.98E-04 3.78E-06 0.00E+00 1.43E+03 0.00 1.00 3 +------------------------------------------------------------------------------- +Scaling data for symmetry functions element Al : +------------------------------------------------------------------------------- + ind min max mean sigma sf Smin Smax t +------------------------------------------------------------------------------- + 1 5.77E-01 6.17E-01 5.97E-01 0.00E+00 2.53E+01 0.00 1.00 3 + 2 2.51E-01 2.77E-01 2.63E-01 0.00E+00 3.81E+01 0.00 1.00 3 + 3 2.43E-01 2.68E-01 2.55E-01 0.00E+00 3.90E+01 0.00 1.00 3 + 4 2.35E-01 2.60E-01 2.47E-01 0.00E+00 3.99E+01 0.00 1.00 3 + 5 5.48E-01 5.87E-01 5.67E-01 0.00E+00 2.56E+01 0.00 1.00 3 + 6 2.27E-01 2.52E-01 2.39E-01 0.00E+00 4.09E+01 0.00 1.00 3 + 7 2.20E-01 2.44E-01 2.31E-01 0.00E+00 4.18E+01 0.00 1.00 3 + 8 5.29E-01 5.67E-01 5.48E-01 0.00E+00 2.59E+01 0.00 1.00 3 + 9 2.13E-01 2.36E-01 2.24E-01 0.00E+00 4.28E+01 0.00 1.00 3 + 10 5.02E-01 5.40E-01 5.21E-01 0.00E+00 2.63E+01 0.00 1.00 3 + 11 4.77E-01 5.14E-01 4.95E-01 0.00E+00 2.68E+01 0.00 1.00 3 + 12 4.53E-01 4.89E-01 4.71E-01 0.00E+00 2.72E+01 0.00 1.00 3 + 13 2.14E-03 2.92E-03 2.51E-03 0.00E+00 1.28E+03 0.00 1.00 3 + 14 1.45E-03 1.71E-03 1.57E-03 0.00E+00 3.86E+03 0.00 1.00 3 + 15 2.26E-03 3.05E-03 2.64E-03 0.00E+00 1.25E+03 0.00 1.00 3 + 16 8.08E-03 9.37E-03 8.74E-03 0.00E+00 7.75E+02 0.00 1.00 3 + 17 3.30E-04 4.43E-04 3.82E-04 0.00E+00 8.83E+03 0.00 1.00 3 + 18 1.06E-03 1.45E-03 1.24E-03 0.00E+00 2.58E+03 0.00 1.00 3 + 19 1.17E-03 1.58E-03 1.37E-03 0.00E+00 2.46E+03 0.00 1.00 3 + 20 6.88E-03 7.97E-03 7.43E-03 0.00E+00 9.19E+02 0.00 1.00 3 +------------------------------------------------------------------------------- +Scaling data for symmetry functions element Au : +------------------------------------------------------------------------------- + ind min max mean sigma sf Smin Smax t +------------------------------------------------------------------------------- + 1 0.00E+00 1.95E-01 3.12E-02 0.00E+00 5.12E+00 0.00 1.00 3 + 2 0.00E+00 1.75E-01 3.37E-02 0.00E+00 5.71E+00 0.00 1.00 3 + 3 1.59E-02 1.21E-01 5.33E-02 0.00E+00 9.47E+00 0.00 1.00 3 + 4 0.00E+00 1.71E-01 3.27E-02 0.00E+00 5.85E+00 0.00 1.00 3 + 5 0.00E+00 1.67E-01 3.17E-02 0.00E+00 6.00E+00 0.00 1.00 3 + 6 0.00E+00 1.62E-01 3.07E-02 0.00E+00 6.16E+00 0.00 1.00 3 + 7 0.00E+00 1.85E-01 2.82E-02 0.00E+00 5.40E+00 0.00 1.00 3 + 8 0.00E+00 1.58E-01 2.98E-02 0.00E+00 6.32E+00 0.00 1.00 3 + 9 1.38E-02 1.15E-01 4.86E-02 0.00E+00 9.87E+00 0.00 1.00 3 + 10 0.00E+00 1.54E-01 2.89E-02 0.00E+00 6.48E+00 0.00 1.00 3 + 11 0.00E+00 1.76E-01 2.56E-02 0.00E+00 5.69E+00 0.00 1.00 3 + 12 1.19E-02 1.09E-01 4.43E-02 0.00E+00 1.03E+01 0.00 1.00 3 + 13 1.04E-02 1.03E-01 4.04E-02 0.00E+00 1.07E+01 0.00 1.00 3 + 14 0.00E+00 1.65E-01 2.27E-02 0.00E+00 6.06E+00 0.00 1.00 3 + 15 8.69E-03 9.67E-02 3.61E-02 0.00E+00 1.14E+01 0.00 1.00 3 + 16 0.00E+00 1.55E-01 2.02E-02 0.00E+00 6.44E+00 0.00 1.00 3 + 17 7.28E-03 9.05E-02 3.22E-02 0.00E+00 1.20E+01 0.00 1.00 3 + 18 0.00E+00 1.45E-01 1.76E-02 0.00E+00 6.92E+00 0.00 1.00 3 + 19 0.00E+00 9.89E-01 1.25E-04 0.00E+00 1.01E+00 0.00 1.00 3 + 20 0.00E+00 5.61E-04 6.98E-06 0.00E+00 1.78E+03 0.00 1.00 3 + 21 0.00E+00 1.19E-03 6.04E-05 0.00E+00 8.39E+02 0.00 1.00 3 + 22 0.00E+00 1.58E-04 7.94E-06 0.00E+00 6.34E+03 0.00 1.00 3 + 23 0.00E+00 5.02E-03 3.62E-04 0.00E+00 1.99E+02 0.00 1.00 3 + 24 0.00E+00 2.36E-04 1.36E-05 0.00E+00 4.23E+03 0.00 1.00 3 + 25 0.00E+00 2.36E-04 8.92E-06 0.00E+00 4.24E+03 0.00 1.00 3 + 26 0.00E+00 4.07E-03 3.11E-04 0.00E+00 2.46E+02 0.00 1.00 3 + 27 0.00E+00 1.63E-04 1.01E-05 0.00E+00 6.12E+03 0.00 1.00 3 +------------------------------------------------------------------------------- +******************************************************************************* + +*** SETUP: NEURAL NETWORK WEIGHTS ********************************************* + +Electronegativity weight file name format: weightse.%03zu.data +Setting weights for element O from file: weightse.008.data +Setting weights for element Mg from file: weightse.012.data +Setting weights for element Al from file: weightse.013.data +Setting weights for element Au from file: weightse.079.data +Short range weight file name format: weights.%03zu.data +Setting weights for element O from file: weights.008.data +Setting weights for element Mg from file: weights.012.data +Setting weights for element Al from file: weights.013.data +Setting weights for element Au from file: weights.079.data +******************************************************************************* + +*** SETUP: SYMMETRY FUNCTION STATISTICS *************************************** + +Equal symmetry function statistics for all elements. +Collect min/max/mean/sigma : 0 +Collect extrapolation warnings : 0 +Write extrapolation warnings immediately to stderr: 1 +Halt on any extrapolation warning : 0 +******************************************************************************* + +*** PREDICTION **************************************************************** + +Reading structure file... +Structure contains 110 atoms (4 elements). +Calculating NNP prediction... +WARNING: Structure 0 Atom 109 : 1 neighbors. +Atom 0 (Mg) chi: -4.31669771E+00 +Atom 1 ( O) chi: 5.82485715E+00 +Atom 2 ( O) chi: 5.88034992E+00 +Atom 3 (Mg) chi: -3.41145322E+00 +Atom 4 (Mg) chi: -3.56861760E+00 +Atom 5 ( O) chi: 5.84180216E+00 +Atom 6 ( O) chi: 5.26606196E+00 +Atom 7 (Mg) chi: -3.48615935E+00 +Atom 8 (Al) chi: 6.68403620E-01 +Atom 9 ( O) chi: 4.96924578E+00 +Atom 10 ( O) chi: 5.91167278E+00 +Atom 11 (Mg) chi: -4.29073673E+00 +Atom 12 (Mg) chi: -3.89886604E+00 +Atom 13 ( O) chi: 6.55123306E+00 +Atom 14 ( O) chi: 5.83026013E+00 +Atom 15 (Mg) chi: -3.49235461E+00 +Atom 16 (Mg) chi: -3.48678097E+00 +Atom 17 ( O) chi: 5.86746946E+00 +Atom 18 ( O) chi: 5.74058701E+00 +Atom 19 (Mg) chi: -3.60314482E+00 +Atom 20 (Mg) chi: -3.50049122E+00 +Atom 21 ( O) chi: 5.27750183E+00 +Atom 22 ( O) chi: 6.43143413E+00 +Atom 23 (Mg) chi: -4.48767005E+00 +Atom 24 (Mg) chi: -4.79986159E+00 +Atom 25 ( O) chi: 6.54013276E+00 +Atom 26 ( O) chi: 5.86325585E+00 +Atom 27 (Mg) chi: -3.41756216E+00 +Atom 28 (Mg) chi: -3.49800507E+00 +Atom 29 ( O) chi: 5.85519667E+00 +Atom 30 ( O) chi: 5.71668529E+00 +Atom 31 (Mg) chi: -3.58089748E+00 +Atom 32 (Mg) chi: -3.54114898E+00 +Atom 33 ( O) chi: 5.32470066E+00 +Atom 34 ( O) chi: 6.43228267E+00 +Atom 35 (Mg) chi: -4.42359988E+00 +Atom 36 (Mg) chi: -4.16601563E+00 +Atom 37 ( O) chi: 6.56287110E+00 +Atom 38 ( O) chi: 5.83606444E+00 +Atom 39 (Mg) chi: -3.57085493E+00 +Atom 40 (Mg) chi: -3.52155941E+00 +Atom 41 ( O) chi: 5.80232986E+00 +Atom 42 ( O) chi: 5.75377524E+00 +Atom 43 (Mg) chi: -3.60318432E+00 +Atom 44 (Mg) chi: -3.51612758E+00 +Atom 45 ( O) chi: 5.30961342E+00 +Atom 46 ( O) chi: 6.41033166E+00 +Atom 47 (Mg) chi: -4.55424378E+00 +Atom 48 (Mg) chi: -3.96766886E+00 +Atom 49 ( O) chi: 6.56849355E+00 +Atom 50 ( O) chi: 5.81162891E+00 +Atom 51 (Mg) chi: -3.45899741E+00 +Atom 52 (Mg) chi: -3.46842566E+00 +Atom 53 ( O) chi: 5.82719702E+00 +Atom 54 ( O) chi: 5.27757457E+00 +Atom 55 (Mg) chi: -3.57490705E+00 +Atom 56 (Al) chi: 6.73423066E-01 +Atom 57 ( O) chi: 5.03013091E+00 +Atom 58 ( O) chi: 5.94422185E+00 +Atom 59 (Mg) chi: -4.30855886E+00 +Atom 60 (Mg) chi: -4.81186189E+00 +Atom 61 ( O) chi: 6.55805423E+00 +Atom 62 ( O) chi: 5.83491908E+00 +Atom 63 (Mg) chi: -3.53246594E+00 +Atom 64 (Mg) chi: -3.42979674E+00 +Atom 65 ( O) chi: 5.86824031E+00 +Atom 66 ( O) chi: 5.76670364E+00 +Atom 67 (Mg) chi: -3.62648390E+00 +Atom 68 (Mg) chi: -3.53648591E+00 +Atom 69 ( O) chi: 5.28488417E+00 +Atom 70 ( O) chi: 6.47172191E+00 +Atom 71 (Mg) chi: -4.39461350E+00 +Atom 72 (Mg) chi: -4.60376968E+00 +Atom 73 ( O) chi: 6.54549954E+00 +Atom 74 ( O) chi: 5.82231273E+00 +Atom 75 (Mg) chi: -3.56406796E+00 +Atom 76 (Mg) chi: -3.47506674E+00 +Atom 77 ( O) chi: 5.80504839E+00 +Atom 78 ( O) chi: 5.72098287E+00 +Atom 79 (Mg) chi: -3.67232806E+00 +Atom 80 (Mg) chi: -3.52320539E+00 +Atom 81 ( O) chi: 5.30538663E+00 +Atom 82 ( O) chi: 6.44161010E+00 +Atom 83 (Mg) chi: -4.45562219E+00 +Atom 84 (Mg) chi: -4.58090247E+00 +Atom 85 ( O) chi: 6.55375543E+00 +Atom 86 ( O) chi: 5.82039553E+00 +Atom 87 (Mg) chi: -3.57860584E+00 +Atom 88 (Mg) chi: -3.60250637E+00 +Atom 89 ( O) chi: 5.83346523E+00 +Atom 90 ( O) chi: 5.73137600E+00 +Atom 91 (Mg) chi: -3.49692417E+00 +Atom 92 (Mg) chi: -3.48294431E+00 +Atom 93 ( O) chi: 5.31173833E+00 +Atom 94 ( O) chi: 6.46246223E+00 +Atom 95 (Mg) chi: -4.48470979E+00 +Atom 96 (Mg) chi: -4.73406116E+00 +Atom 97 ( O) chi: 6.51095031E+00 +Atom 98 ( O) chi: 5.80542344E+00 +Atom 99 (Mg) chi: -3.57164516E+00 +Atom 100 (Mg) chi: -3.46696650E+00 +Atom 101 ( O) chi: 5.81116471E+00 +Atom 102 ( O) chi: 5.26875358E+00 +Atom 103 (Mg) chi: -3.55793488E+00 +Atom 104 (Al) chi: 6.75949132E-01 +Atom 105 ( O) chi: 4.96149567E+00 +Atom 106 ( O) chi: 5.87146044E+00 +Atom 107 (Mg) chi: -4.27182459E+00 +Atom 108 (Au) chi: 1.29070142E+00 +Atom 109 (Au) chi: 1.25471471E+00 +Solve relative error: 6.57258473E-16 +Atom 0 (Mg) q: 3.87546421E-01 +Atom 1 ( O) q: -3.45288102E-01 +Atom 2 ( O) q: -3.48605336E-01 +Atom 3 (Mg) q: 3.26344631E-01 +Atom 4 (Mg) q: 3.35761055E-01 +Atom 5 ( O) q: -3.47531719E-01 +Atom 6 ( O) q: -3.06570378E-01 +Atom 7 (Mg) q: 3.27745225E-01 +Atom 8 (Al) q: 4.08575766E-01 +Atom 9 ( O) q: -2.86278535E-01 +Atom 10 ( O) q: -3.60977826E-01 +Atom 11 (Mg) q: 3.78578523E-01 +Atom 12 (Mg) q: 3.58910962E-01 +Atom 13 ( O) q: -4.01373741E-01 +Atom 14 ( O) q: -3.44674671E-01 +Atom 15 (Mg) q: 3.31896324E-01 +Atom 16 (Mg) q: 3.30217472E-01 +Atom 17 ( O) q: -3.49391412E-01 +Atom 18 ( O) q: -3.42922655E-01 +Atom 19 (Mg) q: 3.35817256E-01 +Atom 20 (Mg) q: 3.26446527E-01 +Atom 21 ( O) q: -3.09785662E-01 +Atom 22 ( O) q: -4.00902414E-01 +Atom 23 (Mg) q: 3.92125033E-01 +Atom 24 (Mg) q: 4.20621010E-01 +Atom 25 ( O) q: -4.00573449E-01 +Atom 26 ( O) q: -3.47260186E-01 +Atom 27 (Mg) q: 3.26749405E-01 +Atom 28 (Mg) q: 3.30963647E-01 +Atom 29 ( O) q: -3.48482756E-01 +Atom 30 ( O) q: -3.41058304E-01 +Atom 31 (Mg) q: 3.34306925E-01 +Atom 32 (Mg) q: 3.29227003E-01 +Atom 33 ( O) q: -3.13416733E-01 +Atom 34 ( O) q: -4.00937122E-01 +Atom 35 (Mg) q: 3.87734494E-01 +Atom 36 (Mg) q: 3.77249797E-01 +Atom 37 ( O) q: -4.02257607E-01 +Atom 38 ( O) q: -3.45075590E-01 +Atom 39 (Mg) q: 3.37252085E-01 +Atom 40 (Mg) q: 3.32622218E-01 +Atom 41 ( O) q: -3.44546953E-01 +Atom 42 ( O) q: -3.43897766E-01 +Atom 43 (Mg) q: 3.35798078E-01 +Atom 44 (Mg) q: 3.27496248E-01 +Atom 45 ( O) q: -3.12313215E-01 +Atom 46 ( O) q: -3.99228842E-01 +Atom 47 (Mg) q: 3.96673572E-01 +Atom 48 (Mg) q: 3.63637579E-01 +Atom 49 ( O) q: -4.02780787E-01 +Atom 50 ( O) q: -3.43186379E-01 +Atom 51 (Mg) q: 3.29576027E-01 +Atom 52 (Mg) q: 3.28972747E-01 +Atom 53 ( O) q: -3.46445543E-01 +Atom 54 ( O) q: -3.07369679E-01 +Atom 55 (Mg) q: 3.33850858E-01 +Atom 56 (Al) q: 4.05401060E-01 +Atom 57 ( O) q: -2.90957556E-01 +Atom 58 ( O) q: -3.63514867E-01 +Atom 59 (Mg) q: 3.79796081E-01 +Atom 60 (Mg) q: 4.21450701E-01 +Atom 61 ( O) q: -4.01992186E-01 +Atom 62 ( O) q: -3.44985199E-01 +Atom 63 (Mg) q: 3.34603634E-01 +Atom 64 (Mg) q: 3.26352322E-01 +Atom 65 ( O) q: -3.49553081E-01 +Atom 66 ( O) q: -3.44847258E-01 +Atom 67 (Mg) q: 3.37399987E-01 +Atom 68 (Mg) q: 3.28944456E-01 +Atom 69 ( O) q: -3.10413844E-01 +Atom 70 ( O) q: -4.04006921E-01 +Atom 71 (Mg) q: 3.85756968E-01 +Atom 72 (Mg) q: 4.07201556E-01 +Atom 73 ( O) q: -4.01016647E-01 +Atom 74 ( O) q: -3.44165275E-01 +Atom 75 (Mg) q: 3.36757069E-01 +Atom 76 (Mg) q: 3.29334481E-01 +Atom 77 ( O) q: -3.44777188E-01 +Atom 78 ( O) q: -3.41489802E-01 +Atom 79 (Mg) q: 3.40524163E-01 +Atom 80 (Mg) q: 3.27979002E-01 +Atom 81 ( O) q: -3.12024964E-01 +Atom 82 ( O) q: -4.01704881E-01 +Atom 83 (Mg) q: 3.89904554E-01 +Atom 84 (Mg) q: 4.05649201E-01 +Atom 85 ( O) q: -4.01739570E-01 +Atom 86 ( O) q: -3.43971374E-01 +Atom 87 (Mg) q: 3.37752569E-01 +Atom 88 (Mg) q: 3.38105743E-01 +Atom 89 ( O) q: -3.46974128E-01 +Atom 90 ( O) q: -3.42289900E-01 +Atom 91 (Mg) q: 3.28519149E-01 +Atom 92 (Mg) q: 3.25234876E-01 +Atom 93 ( O) q: -3.12447162E-01 +Atom 94 ( O) q: -4.03285382E-01 +Atom 95 (Mg) q: 3.91895004E-01 +Atom 96 (Mg) q: 4.16081126E-01 +Atom 97 ( O) q: -3.98547285E-01 +Atom 98 ( O) q: -3.42901772E-01 +Atom 99 (Mg) q: 3.37244776E-01 +Atom 100 (Mg) q: 3.28816733E-01 +Atom 101 ( O) q: -3.45321022E-01 +Atom 102 ( O) q: -3.06743669E-01 +Atom 103 (Mg) q: 3.32651187E-01 +Atom 104 (Al) q: 4.03521268E-01 +Atom 105 ( O) q: -2.85692371E-01 +Atom 106 ( O) q: -3.57860844E-01 +Atom 107 (Mg) q: 3.77265738E-01 +Atom 108 (Au) q: -7.08931344E-03 +Atom 109 (Au) q: -2.13393467E-01 +Total charge: 2.80331314E-15 (ref: 0.00000000E+00) +Electrostatic energy: 1.26028165E-01 +Atom 0 (Mg) energy: 5.11158542E-05 +Atom 1 ( O) energy: 1.18924888E-02 +Atom 2 ( O) energy: -1.91168332E-02 +Atom 3 (Mg) energy: 1.30555949E-03 +Atom 4 (Mg) energy: -7.55317797E-03 +Atom 5 ( O) energy: -1.21145234E-02 +Atom 6 ( O) energy: -4.97168453E-03 +Atom 7 (Mg) energy: -6.32414642E-04 +Atom 8 (Al) energy: 6.18619255E-03 +Atom 9 ( O) energy: -4.16680177E-02 +Atom 10 ( O) energy: 1.73476333E-02 +Atom 11 (Mg) energy: -4.88030402E-03 +Atom 12 (Mg) energy: 2.07003453E-03 +Atom 13 ( O) energy: 1.66421417E-02 +Atom 14 ( O) energy: -7.66434451E-03 +Atom 15 (Mg) energy: -2.75704493E-03 +Atom 16 (Mg) energy: -3.08388938E-03 +Atom 17 ( O) energy: -1.76052412E-02 +Atom 18 ( O) energy: -8.74588193E-03 +Atom 19 (Mg) energy: -4.50530685E-05 +Atom 20 (Mg) energy: -1.51666236E-03 +Atom 21 ( O) energy: -9.30016753E-03 +Atom 22 ( O) energy: 2.31813707E-02 +Atom 23 (Mg) energy: -2.43586889E-03 +Atom 24 (Mg) energy: -1.13082753E-03 +Atom 25 ( O) energy: 2.00905546E-02 +Atom 26 ( O) energy: -1.57872944E-02 +Atom 27 (Mg) energy: 1.45703525E-03 +Atom 28 (Mg) energy: -3.55187204E-03 +Atom 29 ( O) energy: -1.29799441E-02 +Atom 30 ( O) energy: -1.14027858E-03 +Atom 31 (Mg) energy: 6.62154040E-04 +Atom 32 (Mg) energy: -5.77020872E-03 +Atom 33 ( O) energy: -1.46400336E-02 +Atom 34 ( O) energy: 2.52323197E-02 +Atom 35 (Mg) energy: 1.76139299E-04 +Atom 36 (Mg) energy: 5.11537979E-03 +Atom 37 ( O) energy: 1.33904643E-02 +Atom 38 ( O) energy: -9.21996443E-03 +Atom 39 (Mg) energy: -8.22633095E-03 +Atom 40 (Mg) energy: -4.71615190E-03 +Atom 41 ( O) energy: -3.39677611E-03 +Atom 42 ( O) energy: -8.20023261E-03 +Atom 43 (Mg) energy: -1.50410372E-03 +Atom 44 (Mg) energy: -4.79389959E-03 +Atom 45 ( O) energy: -2.58181667E-03 +Atom 46 ( O) energy: 2.81900738E-02 +Atom 47 (Mg) energy: -5.43312732E-03 +Atom 48 (Mg) energy: 1.18001896E-03 +Atom 49 ( O) energy: 1.86243240E-02 +Atom 50 ( O) energy: -6.32168425E-03 +Atom 51 (Mg) energy: -1.53956302E-03 +Atom 52 (Mg) energy: -2.32912565E-03 +Atom 53 ( O) energy: -9.24335206E-03 +Atom 54 ( O) energy: -1.35986843E-02 +Atom 55 (Mg) energy: -7.79020768E-03 +Atom 56 (Al) energy: 6.42552276E-03 +Atom 57 ( O) energy: -3.94855412E-02 +Atom 58 ( O) energy: 2.13007144E-02 +Atom 59 (Mg) energy: -3.53144141E-03 +Atom 60 (Mg) energy: -3.77217904E-04 +Atom 61 ( O) energy: 1.80042821E-02 +Atom 62 ( O) energy: -8.34767796E-03 +Atom 63 (Mg) energy: -6.15909546E-03 +Atom 64 (Mg) energy: 3.83652080E-04 +Atom 65 ( O) energy: -1.73484805E-02 +Atom 66 ( O) energy: -6.42525383E-03 +Atom 67 (Mg) energy: -3.27664914E-03 +Atom 68 (Mg) energy: -3.21758404E-03 +Atom 69 ( O) energy: -6.35957950E-03 +Atom 70 ( O) energy: 1.82268967E-02 +Atom 71 (Mg) energy: 1.06571987E-03 +Atom 72 (Mg) energy: 3.19452363E-03 +Atom 73 ( O) energy: 1.72530820E-02 +Atom 74 ( O) energy: -7.70651822E-03 +Atom 75 (Mg) energy: -8.02995220E-03 +Atom 76 (Mg) energy: -2.70353296E-03 +Atom 77 ( O) energy: -2.83281515E-03 +Atom 78 ( O) energy: -4.17174322E-03 +Atom 79 (Mg) energy: -5.63794068E-03 +Atom 80 (Mg) energy: -4.09397384E-03 +Atom 81 ( O) energy: -1.11847270E-02 +Atom 82 ( O) energy: 2.11763210E-02 +Atom 83 (Mg) energy: -4.81533076E-04 +Atom 84 (Mg) energy: 4.16608207E-03 +Atom 85 ( O) energy: 1.71768247E-02 +Atom 86 ( O) energy: -8.17744538E-03 +Atom 87 (Mg) energy: -8.51892678E-03 +Atom 88 (Mg) energy: -9.95640750E-03 +Atom 89 ( O) energy: -1.00608028E-02 +Atom 90 ( O) energy: -1.92658006E-03 +Atom 91 (Mg) energy: 5.94383925E-03 +Atom 92 (Mg) energy: -2.12743337E-03 +Atom 93 ( O) energy: -8.07901678E-03 +Atom 94 ( O) energy: 2.26244490E-02 +Atom 95 (Mg) energy: -3.90674115E-03 +Atom 96 (Mg) energy: -2.48129618E-03 +Atom 97 ( O) energy: 2.17749308E-02 +Atom 98 ( O) energy: -1.57913150E-03 +Atom 99 (Mg) energy: -8.37737166E-03 +Atom 100 (Mg) energy: -2.13776918E-03 +Atom 101 ( O) energy: -4.21766344E-03 +Atom 102 ( O) energy: -1.33169684E-02 +Atom 103 (Mg) energy: -5.69238233E-03 +Atom 104 (Al) energy: 6.84956934E-03 +Atom 105 ( O) energy: -3.75757410E-02 +Atom 106 ( O) energy: 2.08095833E-02 +Atom 107 (Mg) energy: -4.16584776E-03 +Atom 108 (Au) energy: -1.31051214E-02 +Atom 109 (Au) energy: 1.05666072E-02 + +------------------------------------------------------------------------------- +NNP energy: -5.43959812E+04 + +NNP forces: + 1 Mg -4.05407688E-01 -5.97249467E-01 -8.32989551E-02 + 2 O -3.75467347E-02 2.72018163E-01 -1.04752964E+00 + 3 O 2.61467679E-01 1.63205222E-01 -1.07383283E-01 + 4 Mg 5.43837016E-02 1.86764690E-01 4.16559093E-01 + 5 Mg -9.28443727E-02 -2.33925239E-02 -2.63780262E-01 + 6 O 1.93020347E-02 7.63671952E-02 1.26256239E-02 + 7 O -6.54795801E-02 -7.18996461E-04 1.16171950E+00 + 8 Mg 4.39888639E-02 -1.06147463E-01 -1.21898355E-01 + 9 Al 1.26103428E-01 4.11524648E-02 -8.18793913E-02 + 10 O 7.41689060E-02 1.57329890E-02 2.51561377E-02 + 11 O 4.32249153E-03 6.94307168E-03 -3.24808900E-01 + 12 Mg -6.68098010E-02 6.83761622E-02 -1.82908075E-01 + 13 Mg -6.03088342E-01 4.44600259E-01 2.88361811E-01 + 14 O 6.65209288E-02 -3.92685809E-01 1.09896911E-01 + 15 O 2.42348546E-01 -2.12976612E-01 -5.87788728E-02 + 16 Mg 2.01742143E-01 -7.44061414E-02 1.74598540E-01 + 17 Mg -4.71439692E-02 -6.18730655E-02 -1.73988104E-01 + 18 O 9.08574206E-02 2.87514547E-02 1.60991649E-02 + 19 O 5.52383281E-02 -7.54862242E-02 1.32810437E-01 + 20 Mg -1.47808186E-01 1.08928784E-01 -3.21274252E-02 + 21 Mg -1.84375944E-01 2.17784912E-01 -7.55056626E-02 + 22 O 6.48941868E-01 -7.08384497E-01 2.06148190E-01 + 23 O 3.12819807E-01 -1.85218782E-01 1.23351848E-01 + 24 Mg -7.20555955E-02 1.48348829E-01 9.29354940E-02 + 25 Mg -6.39854619E-02 3.48833829E-02 -7.36049491E-01 + 26 O 1.01455765E-01 2.83135631E-01 3.93800328E-01 + 27 O 2.00446843E-02 7.83075779E-02 1.11660693E-01 + 28 Mg 2.18339238E-01 -1.52898445E-01 8.11856560E-03 + 29 Mg -1.52554889E-01 1.91226436E-02 -7.62254708E-02 + 30 O 4.10948712E-02 -7.98175006E-02 1.46340221E-02 + 31 O -2.48453731E-01 7.68025633E-02 1.64308658E-01 + 32 Mg -5.11012913E-02 -1.55767934E-01 -1.51933733E-01 + 33 Mg 2.50079987E-03 -1.63026289E-01 -5.53442928E-02 + 34 O -6.13354250E-01 6.19972018E-01 6.16151279E-02 + 35 O -2.40363570E-01 1.43066071E-01 1.10781468E-01 + 36 Mg 2.02841348E-01 -1.09201685E-01 6.25811732E-02 + 37 Mg 5.61613665E-01 -6.77537829E-01 1.04928187E-01 + 38 O -1.85949517E-01 -1.07061213E-01 2.35556222E-01 + 39 O -2.59910230E-01 8.01062788E-02 -3.05678085E-01 + 40 Mg 1.20609116E-01 -5.14208855E-02 6.43352457E-02 + 41 Mg -1.24186381E-01 3.94259399E-02 -1.79936099E-01 + 42 O -3.11196104E-02 -3.61326877E-02 1.54172593E-01 + 43 O -1.37197740E-01 1.23129810E-01 1.90656530E-01 + 44 Mg 1.79994552E-02 -7.49201788E-02 -1.79238702E-01 + 45 Mg 1.39619139E-01 -2.24653472E-02 -6.68037220E-02 + 46 O -6.79573279E-01 6.66614187E-01 1.23170370E-01 + 47 O -1.83560622E-01 2.63417689E-01 2.26670141E-01 + 48 Mg 3.08402373E-01 -1.44367410E-01 2.65349558E-01 + 49 Mg 4.79811004E-01 4.23272814E-01 1.93100190E-01 + 50 O 1.34229309E-01 -1.61439362E-01 3.56216861E-01 + 51 O -2.38038306E-01 -1.26211323E-01 -1.84399979E-02 + 52 Mg 1.92475237E-01 9.21252698E-03 -2.16177248E-01 + 53 Mg 1.01159133E-01 -1.58612891E-02 -3.57516759E-01 + 54 O -5.78424552E-02 5.93146510E-02 5.69743913E-02 + 55 O 4.08829005E-02 1.41608220E-02 1.05336017E+00 + 56 Mg 1.42509222E-02 -3.94630532E-02 -1.51968032E-01 + 57 Al -1.28703089E-01 4.08777878E-02 -1.75988955E-01 + 58 O -8.80271339E-02 -7.57695521E-02 5.15331851E-02 + 59 O -5.65397115E-02 2.41328760E-02 -4.79739591E-01 + 60 Mg -3.85851907E-02 -8.73952425E-03 -1.93836220E-01 + 61 Mg -2.31714528E-01 1.20200536E-01 -7.44603502E-01 + 62 O -7.21784458E-02 2.80115243E-01 4.10899208E-01 + 63 O -7.19413817E-02 1.30469352E-02 1.68245390E-01 + 64 Mg -6.17551504E-02 1.71565953E-03 -1.36690190E-01 + 65 Mg 8.21351675E-02 -5.21355244E-04 -2.53537227E-01 + 66 O 9.45697901E-02 -3.13068262E-02 5.48542344E-02 + 67 O 1.21971248E-01 -1.22114826E-01 8.97791446E-02 + 68 Mg -4.17667420E-02 1.15306525E-01 -4.43826331E-02 + 69 Mg -3.50589275E-02 1.22908507E-01 -6.20327771E-02 + 70 O 6.79767081E-01 -6.60700098E-01 6.55659726E-02 + 71 O 2.06357559E-01 -2.89176195E-01 1.60337205E-01 + 72 Mg -2.72050207E-01 1.48768306E-01 6.73668556E-02 + 73 Mg -6.66956012E-02 7.12202394E-02 -4.29365607E-01 + 74 O 1.79757585E-01 3.86352421E-02 1.94508809E-01 + 75 O -1.17296447E-02 -5.17509600E-03 -5.95112708E-02 + 76 Mg -1.50858511E-01 7.31276922E-02 -2.95990600E-02 + 77 Mg 8.50191175E-02 7.74269957E-02 -7.53691665E-02 + 78 O 9.64250171E-03 -2.90373075E-02 5.33676777E-02 + 79 O 1.42216566E-01 -1.58274466E-01 1.51268637E-01 + 80 Mg -5.15167860E-02 1.62426956E-01 -1.42813852E-01 + 81 Mg -5.27890777E-02 7.50856449E-02 -6.11499119E-02 + 82 O 6.16012146E-01 -6.62608445E-01 1.09630498E-01 + 83 O 2.18794108E-01 -2.10997308E-01 1.36780688E-01 + 84 Mg -1.70791511E-01 3.05499656E-01 8.97698648E-02 + 85 Mg -7.52044939E-03 6.72445582E-02 -3.61770022E-01 + 86 O -6.38908057E-02 -1.10499780E-01 2.78930778E-01 + 87 O -3.93451825E-02 6.58048386E-02 -1.70162723E-01 + 88 Mg -1.20257803E-01 8.85304478E-02 -6.25352771E-02 + 89 Mg 3.98642570E-02 -1.58223070E-02 -7.12645415E-02 + 90 O 9.50779268E-03 3.70552354E-02 2.06428729E-01 + 91 O -8.76375597E-02 1.65649018E-01 1.15292739E-01 + 92 Mg 3.83131104E-02 -6.50619957E-02 -1.66155912E-01 + 93 Mg 1.55520912E-01 -1.19395162E-01 -3.90772427E-02 + 94 O -5.72007786E-01 6.94687783E-01 2.59941794E-02 + 95 O -2.54858278E-01 1.38245717E-01 1.29870132E-01 + 96 Mg 2.07400669E-01 -2.74538314E-01 2.51094477E-01 + 97 Mg 1.33798434E-02 -2.23864154E-02 -5.99982507E-01 + 98 O 3.93143513E-02 9.46746685E-02 2.28794345E-01 + 99 O -3.46298462E-02 -6.70341324E-02 1.47189428E-01 + 100 Mg -1.23947569E-01 2.29394316E-02 8.14396517E-03 + 101 Mg 1.08875760E-01 -3.41001010E-02 -3.28675515E-01 + 102 O -7.65598133E-02 -5.30290675E-02 1.06120720E-01 + 103 O 3.96760774E-02 -9.98247840E-03 1.05753031E+00 + 104 Mg -3.84936329E-02 -1.41778860E-01 -1.89602391E-01 + 105 Al 1.82349817E-01 2.03559241E-01 -2.37173527E-01 + 106 O -4.19766670E-02 -4.59234817E-03 -5.32776396E-02 + 107 O -1.71567951E-02 7.60872394E-03 -4.00861347E-01 + 108 Mg -1.13071228E-01 -1.31386028E-01 -7.41666788E-02 + 109 Au 1.37633431E-02 -1.09080776E-01 -4.80998155E-01 + 110 Au 6.26930902E-05 -1.72490189E-04 1.01971589E-01 +------------------------------------------------------------------------------- +Writing output files... + - energy.out + - nnatoms.out + - nnforces.out +Writing structure with NNP prediction to "output.data". +Finished. +******************************************************************************* diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/output.data b/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/output.data new file mode 100644 index 0000000000..2de55083b3 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/output.data @@ -0,0 +1,118 @@ +begin +comment +lattice 1.7097166001000002E+01 0.0000000000000000E+00 0.0000000000000000E+00 +lattice 0.0000000000000000E+00 1.7097166001000002E+01 0.0000000000000000E+00 +lattice 0.0000000000000000E+00 0.0000000000000000E+00 5.0000000000999997E+01 +atom 1.7077390207502003E+01 1.7033133769712002E+01 2.0026111118999999E+01 Mg 3.8754642084255575E-01 0.0000000000000000E+00 -4.0540768818329476E-01 -5.9724946654313538E-01 -8.3298955065584157E-02 +atom 2.8784590472999998E+00 2.8904829958000002E+00 2.0053576907000000E+01 O -3.4528810200548204E-01 0.0000000000000000E+00 -3.7546734711004365E-02 2.7201816348952423E-01 -1.0475296409583261E+00 +atom 7.2652159692999999E-02 1.7080954778737002E+01 2.4043132172000000E+01 O -3.4860533563947832E-01 0.0000000000000000E+00 2.6146767890627765E-01 1.6320522233912096E-01 -1.0738328344792099E-01 +atom 2.8780260733000000E+00 2.8998185634999998E+00 2.4032640394000001E+01 Mg 3.2634463055506957E-01 0.0000000000000000E+00 5.4383701593670383E-02 1.8676468968252327E-01 4.1655909259832563E-01 +atom 1.7040370588769001E+01 1.7074725410399001E+01 2.8111288945999998E+01 Mg 3.3576105473125495E-01 0.0000000000000000E+00 -9.2844372678552861E-02 -2.3392523940849147E-02 -2.6378026158781726E-01 +atom 2.8421666140000004E+00 2.8834652149000006E+00 2.8032859288999997E+01 O -3.4753171949426154E-01 0.0000000000000000E+00 1.9302034650737983E-02 7.6367195158336537E-02 1.2625623908628305E-02 +atom 6.5214500558000016E-02 1.7058420249857001E+01 3.2113867333000002E+01 O -3.0657037775413065E-01 0.0000000000000000E+00 -6.5479580056656952E-02 -7.1899646128467307E-04 1.1617194952277681E+00 +atom 2.8332198764000003E+00 2.7977822229000000E+00 3.2113907679000000E+01 Mg 3.2774522450614285E-01 0.0000000000000000E+00 4.3988863884847261E-02 -1.0614746332652238E-01 -1.2189835512908774E-01 +atom 1.9864553928000000E-02 1.0486013922000000E-02 3.6088078099000001E+01 Al 4.0857576607023249E-01 0.0000000000000000E+00 1.2610342844966835E-01 4.1152464767575676E-02 -8.1879391282160943E-02 +atom 2.7981764574999999E+00 2.8796998035999999E+00 3.6124511960000000E+01 O -2.8627853495590944E-01 0.0000000000000000E+00 7.4168905959726208E-02 1.5732989022450145E-02 2.5156137660377473E-02 +atom 1.7088713823570803E+01 1.7074561363286001E+01 4.0153894391000001E+01 O -3.6097782603223655E-01 0.0000000000000000E+00 4.3224915347818008E-03 6.9430716769509140E-03 -3.2480889974239618E-01 +atom 2.8234702698000000E+00 2.8619477365999999E+00 4.0124676317000002E+01 Mg 3.7857852312990498E-01 0.0000000000000000E+00 -6.6809800985799278E-02 6.8376162154622527E-02 -1.8290807490846095E-01 +atom 1.7084046370454001E+01 5.6888413584000004E+00 2.0013899747000000E+01 Mg 3.5891096237146025E-01 0.0000000000000000E+00 -6.0308834226304153E-01 4.4460025909219553E-01 2.8836181134351485E-01 +atom 2.8848335277000001E+00 8.5308909416999992E+00 1.9989943256000000E+01 O -4.0137374055117492E-01 0.0000000000000000E+00 6.6520928825243714E-02 -3.9268580908711398E-01 1.0989691100251053E-01 +atom 1.8241298201000001E-02 5.6837552365000006E+00 2.4026099825999999E+01 O -3.4467467099447713E-01 0.0000000000000000E+00 2.4234854629939062E-01 -2.1297661159326059E-01 -5.8778872755729128E-02 +atom 2.9361062157000006E+00 8.4795591997000006E+00 2.4082757439000002E+01 Mg 3.3189632409581771E-01 0.0000000000000000E+00 2.0174214341736146E-01 -7.4406141394056602E-02 1.7459853979987675E-01 +atom 1.6188356579000002E-02 5.6698041264999999E+00 2.8051270020000000E+01 Mg 3.3021747203789542E-01 0.0000000000000000E+00 -4.7143969200536713E-02 -6.1873065497951810E-02 -1.7398810428806125E-01 +atom 2.8977599905000000E+00 8.5660735577999993E+00 2.8036115495000001E+01 O -3.4939141249589095E-01 0.0000000000000000E+00 9.0857420592807547E-02 2.8751454681530449E-02 1.6099164890679210E-02 +atom 9.8433937020000009E-04 5.6927154290000006E+00 3.2118501962000003E+01 O -3.4292265457333765E-01 0.0000000000000000E+00 5.5238328063221577E-02 -7.5486224175818420E-02 1.3281043680334942E-01 +atom 2.8073628502000005E+00 8.5498039808000019E+00 3.2128399704000003E+01 Mg 3.3581725601177626E-01 0.0000000000000000E+00 -1.4780818559024816E-01 1.0892878374598354E-01 -3.2127425153663354E-02 +atom 1.7046169666499001E+01 5.7492786883000013E+00 3.6121753734000002E+01 Mg 3.2644652711420297E-01 0.0000000000000000E+00 -1.8437594362952830E-01 2.1778491153406063E-01 -7.5505662596469916E-02 +atom 2.9059518581000003E+00 8.5723518133999992E+00 3.6118083753999997E+01 O -3.0978566214403114E-01 0.0000000000000000E+00 6.4894186753767402E-01 -7.0838449715579255E-01 2.0614819031438769E-01 +atom 5.2199900982999997E-04 5.6455106974000007E+00 4.0180597257999999E+01 O -4.0090241352474548E-01 0.0000000000000000E+00 3.1281980704328272E-01 -1.8521878229001770E-01 1.2335184829338999E-01 +atom 2.8610732470000007E+00 8.5614353198999993E+00 4.0139419523999997E+01 Mg 3.9212503290115058E-01 0.0000000000000000E+00 -7.2055595469594863E-02 1.4834882850757775E-01 9.2935494026545995E-02 +atom 1.7057826762513002E+01 1.1415957378000000E+01 1.9959977720000001E+01 Mg 4.2062100968163879E-01 0.0000000000000000E+00 -6.3985461912682118E-02 3.4883382880180919E-02 -7.3604949091266225E-01 +atom 2.9183726113000006E+00 1.4291678041999999E+01 1.9988445497000001E+01 O -4.0057344880837226E-01 0.0000000000000000E+00 1.0145576509750426E-01 2.8313563142982118E-01 3.9380032843269264E-01 +atom 1.7075894413793002E+01 1.1421205582000002E+01 2.4027048543999999E+01 O -3.4726018624742483E-01 0.0000000000000000E+00 2.0044684333887643E-02 7.8307577944945694E-02 1.1166069267298571E-01 +atom 2.9026486927000001E+00 1.4185336528000002E+01 2.4050086987000000E+01 Mg 3.2674940487104104E-01 0.0000000000000000E+00 2.1833923781289485E-01 -1.5289844464552158E-01 8.1185656019502304E-03 +atom 1.7045656265742000E+01 1.1382810885000000E+01 2.8094293014999998E+01 Mg 3.3096364657072830E-01 0.0000000000000000E+00 -1.5255488901714009E-01 1.9122643644695653E-02 -7.6225470831550388E-02 +atom 2.9119668371000000E+00 1.4181088046000001E+01 2.8044752600999999E+01 O -3.4848275612736079E-01 0.0000000000000000E+00 4.1094871161811340E-02 -7.9817500594606558E-02 1.4634022137567789E-02 +atom 1.0413278368000002E-02 1.1323763827000002E+01 3.2100372837999998E+01 O -3.4105830417802269E-01 0.0000000000000000E+00 -2.4845373124894471E-01 7.6802563256041012E-02 1.6430865825082255E-01 +atom 2.7888050607000006E+00 1.4200832470000002E+01 3.2081624640000001E+01 Mg 3.3430692493787206E-01 0.0000000000000000E+00 -5.1101291278389867E-02 -1.5576793426975777E-01 -1.5193373263109672E-01 +atom 1.7091929343518501E+01 1.1380297133999999E+01 3.6148026784000002E+01 Mg 3.2922700317910530E-01 0.0000000000000000E+00 2.5007998713830583E-03 -1.6302628915412457E-01 -5.5344292767125838E-02 +atom 2.8964801357000005E+00 1.4225437477000002E+01 3.6102833042000000E+01 O -3.1341673278344012E-01 0.0000000000000000E+00 -6.1335425046000747E-01 6.1997201782880607E-01 6.1615127903242910E-02 +atom 1.7049035190295999E+01 1.1455866520000002E+01 4.0155035312999999E+01 O -4.0093712223464140E-01 0.0000000000000000E+00 -2.4036357042764658E-01 1.4306607132703691E-01 1.1078146830349427E-01 +atom 2.8743271236000005E+00 1.4294384262000001E+01 4.0132651035999999E+01 Mg 3.8773449402940785E-01 0.0000000000000000E+00 2.0284134763848069E-01 -1.0920168487345140E-01 6.2581173194128828E-02 +atom 5.7360837333000001E+00 1.7083132839117003E+01 2.0040227467000001E+01 Mg 3.7724979717101198E-01 0.0000000000000000E+00 5.6161366503235410E-01 -6.7753782870391177E-01 1.0492818671241902E-01 +atom 8.5193853072000003E+00 2.8764031199000000E+00 1.9994398985000000E+01 O -4.0225760744509642E-01 0.0000000000000000E+00 -1.8594951658113656E-01 -1.0706121315378594E-01 2.3555622156899758E-01 +atom 5.6375475999000004E+00 1.7056498228451002E+01 2.4029267612000002E+01 O -3.4507558961693352E-01 0.0000000000000000E+00 -2.5991022998774871E-01 8.0106278761395380E-02 -3.0567808491995235E-01 +atom 8.5444746323000018E+00 2.8328648157999998E+00 2.4073209125999998E+01 Mg 3.3725208481809771E-01 0.0000000000000000E+00 1.2060911647974090E-01 -5.1420885516850458E-02 6.4335245681617859E-02 +atom 5.6374929679000001E+00 8.9788629595000009E-03 2.8040190972000001E+01 Mg 3.3262221770758177E-01 0.0000000000000000E+00 -1.2418638096913737E-01 3.9425939942879511E-02 -1.7993609878116174E-01 +atom 8.5205746819000012E+00 2.8135749087000006E+00 2.8097702553000001E+01 O -3.4454695276886704E-01 0.0000000000000000E+00 -3.1119610388279841E-02 -3.6132687697643065E-02 1.5417259296718616E-01 +atom 5.7090540565000003E+00 1.6821528168000002E-02 3.2068389906000000E+01 O -3.4389776592485360E-01 0.0000000000000000E+00 -1.3719774010623573E-01 1.2312980992109292E-01 1.9065653015736175E-01 +atom 8.5099907611999992E+00 2.8387661466000003E+00 3.2089405585999998E+01 Mg 3.3579807786369698E-01 0.0000000000000000E+00 1.7999455227809585E-02 -7.4920178820450323E-02 -1.7923870234773770E-01 +atom 5.7491607504999998E+00 2.6551802873000005E-02 3.6161801185000002E+01 Mg 3.2749624777902880E-01 0.0000000000000000E+00 1.3961913927003128E-01 -2.2465347212829924E-02 -6.6803722047967667E-02 +atom 8.5696933089999998E+00 2.8243981820000004E+00 3.6095548903999997E+01 O -3.1231321488867092E-01 0.0000000000000000E+00 -6.7957327925782762E-01 6.6661418717908894E-01 1.2317036999659477E-01 +atom 5.6004605746999996E+00 1.7058153326061003E+01 4.0102869652999999E+01 O -3.9922884245278917E-01 0.0000000000000000E+00 -1.8356062199830131E-01 2.6341768906559315E-01 2.2667014058382481E-01 +atom 8.5839177868000025E+00 2.8525893410000003E+00 4.0129186941000000E+01 Mg 3.9667357233904377E-01 0.0000000000000000E+00 3.0840237345103710E-01 -1.4436740981543289E-01 2.6534955760579376E-01 +atom 5.6735244868000008E+00 5.6849201959000011E+00 1.9979804725000001E+01 Mg 3.6363757887628384E-01 0.0000000000000000E+00 4.7981100368584673E-01 4.2327281428654046E-01 1.9310019035710169E-01 +atom 8.5832999976000011E+00 8.5656793231999995E+00 1.9987182838999999E+01 O -4.0278078708714216E-01 0.0000000000000000E+00 1.3422930922000142E-01 -1.6143936170740883E-01 3.5621686144362164E-01 +atom 5.7075209596000001E+00 5.6897493150000011E+00 2.4036549652000001E+01 O -3.4318637932947843E-01 0.0000000000000000E+00 -2.3803830579527069E-01 -1.2621132348203079E-01 -1.8439997920384130E-02 +atom 8.6020291474000015E+00 8.5486919148999991E+00 2.3965788408999998E+01 Mg 3.2957602738995667E-01 0.0000000000000000E+00 1.9247523745550527E-01 9.2125269798789683E-03 -2.1617724816820064E-01 +atom 5.7493104546000007E+00 5.6905967816000000E+00 2.8035716479000001E+01 Mg 3.2897274729565218E-01 0.0000000000000000E+00 1.0115913304091129E-01 -1.5861289078983147E-02 -3.5751675942112093E-01 +atom 8.5305642648000024E+00 8.5336383575999992E+00 2.8041326564999999E+01 O -3.4644554279356898E-01 0.0000000000000000E+00 -5.7842455229237352E-02 5.9314651047831665E-02 5.6974391336839070E-02 +atom 5.6467260935000008E+00 5.6755829275000007E+00 3.2090861072000003E+01 O -3.0736967914486685E-01 0.0000000000000000E+00 4.0882900519732430E-02 1.4160821950695476E-02 1.0533601690622161E+00 +atom 8.5337005863000002E+00 8.5466174492999993E+00 3.2081751156999999E+01 Mg 3.3385085786404872E-01 0.0000000000000000E+00 1.4250922239715432E-02 -3.9463053219072571E-02 -1.5196803175109080E-01 +atom 5.6610188848999998E+00 5.6993559449999998E+00 3.6064080941000000E+01 Al 4.0540106041471374E-01 0.0000000000000000E+00 -1.2870308908974820E-01 4.0877787790139210E-02 -1.7598895457324409E-01 +atom 8.5010303797999995E+00 8.5362875267000007E+00 3.6131963186999997E+01 O -2.9095755554421537E-01 0.0000000000000000E+00 -8.8027133851729875E-02 -7.5769552086172268E-02 5.1533185139270916E-02 +atom 5.6984002350000003E+00 5.7462274801000000E+00 4.0178786901000002E+01 O -3.6351486693026397E-01 0.0000000000000000E+00 -5.6539711471643599E-02 2.4132875969775442E-02 -4.7973959145746120E-01 +atom 8.5592887233999999E+00 8.5947597306000016E+00 4.0146193152000002E+01 Mg 3.7979608113258995E-01 0.0000000000000000E+00 -3.8585190745945103E-02 -8.7395242494004138E-03 -1.9383621999661610E-01 +atom 5.6032739042000008E+00 1.1399683984000001E+01 1.9913916443000002E+01 Mg 4.2145070111420174E-01 0.0000000000000000E+00 -2.3171452839509832E-01 1.2020053621683538E-01 -7.4460350249281371E-01 +atom 8.5029228270000008E+00 1.4343324046000001E+01 2.0023014406000001E+01 O -4.0199218588899721E-01 0.0000000000000000E+00 -7.2178445791832621E-02 2.8011524267206150E-01 4.1089920767416610E-01 +atom 5.6720512753000012E+00 1.1358988262000000E+01 2.4060251955999998E+01 O -3.4498519866162791E-01 0.0000000000000000E+00 -7.1941381715501809E-02 1.3046935207435393E-02 1.6824538998202015E-01 +atom 8.5254411798000014E+00 1.4231011829000000E+01 2.4012346344000001E+01 Mg 3.3460363428540141E-01 0.0000000000000000E+00 -6.1755150364452394E-02 1.7156595250633969E-03 -1.3669018964394919E-01 +atom 5.7426630599999999E+00 1.1378874679999999E+01 2.8023933603000000E+01 Mg 3.2635232160568556E-01 0.0000000000000000E+00 8.2135167542994103E-02 -5.2135524369479485E-04 -2.5353722739442525E-01 +atom 8.6362523685000010E+00 1.4255022857000000E+01 2.8036097202000001E+01 O -3.4955308075854424E-01 0.0000000000000000E+00 9.4569790123474981E-02 -3.1306826176022533E-02 5.4854234437470825E-02 +atom 5.7117658322000002E+00 1.1454697101000001E+01 3.2073160784000002E+01 O -3.4484725839467495E-01 0.0000000000000000E+00 1.2197124810016054E-01 -1.2211482558462508E-01 8.9779144613405165E-02 +atom 8.5246584174999995E+00 1.4270581047000002E+01 3.2102696917000003E+01 Mg 3.3739998692985307E-01 0.0000000000000000E+00 -4.1766741962026156E-02 1.1530652503293749E-01 -4.4382633127862822E-02 +atom 5.7186666391000012E+00 1.1422359334999999E+01 3.6101213659999999E+01 Mg 3.2894445566074909E-01 0.0000000000000000E+00 -3.5058927496440379E-02 1.2290850655891604E-01 -6.2032777112880966E-02 +atom 8.5627598477000006E+00 1.4273198941000002E+01 3.6166519037999997E+01 O -3.1041384352124474E-01 0.0000000000000000E+00 6.7976708064630476E-01 -6.6070009765432214E-01 6.5565972560864536E-02 +atom 5.7264381750000002E+00 1.1398781375000002E+01 4.0260042284000001E+01 O -4.0400692096369722E-01 0.0000000000000000E+00 2.0635755877861592E-01 -2.8917619528558242E-01 1.6033720515225547E-01 +atom 8.5102664156000021E+00 1.4232221424000002E+01 4.0091178051000000E+01 Mg 3.8575696791216796E-01 0.0000000000000000E+00 -2.7205020729254226E-01 1.4876830604590133E-01 6.7366855561967601E-02 +atom 1.1401532344000001E+01 4.5076087540000004E-02 2.0029059109999999E+01 Mg 4.0720155642693928E-01 0.0000000000000000E+00 -6.6695601179836667E-02 7.1220239375856170E-02 -4.2936560670124591E-01 +atom 1.4239757122000000E+01 2.8608573080000004E+00 1.9951038843999999E+01 O -4.0101664699159995E-01 0.0000000000000000E+00 1.7975758478180767E-01 3.8635242108374733E-02 1.9450880900834497E-01 +atom 1.1393443466000003E+01 1.7096738299317003E+01 2.4001081706000001E+01 O -3.4416527524751805E-01 0.0000000000000000E+00 -1.1729644717178184E-02 -5.1750959985221810E-03 -5.9511270812098706E-02 +atom 1.4231685554000000E+01 2.8864018680000005E+00 2.4021645382999999E+01 Mg 3.3675706927185722E-01 0.0000000000000000E+00 -1.5085851086100555E-01 7.3127692244827305E-02 -2.9599059979900994E-02 +atom 1.1402686003000001E+01 3.9371628390000003E-02 2.8113584924999998E+01 Mg 3.2933448052270353E-01 0.0000000000000000E+00 8.5019117481309858E-02 7.7426995667203763E-02 -7.5369166503026955E-02 +atom 1.4244927525000000E+01 2.8375641675000005E+00 2.8036863637000000E+01 O -3.4477718787002931E-01 0.0000000000000000E+00 9.6425017069007943E-03 -2.9037307490084215E-02 5.3367677733570110E-02 +atom 1.1395989211000002E+01 4.7920427509000009E-03 3.2086785538000001E+01 O -3.4148980189095418E-01 0.0000000000000000E+00 1.4221656594040014E-01 -1.5827446559401609E-01 1.5126863748366834E-01 +atom 1.4238799238000002E+01 2.8820363931000004E+00 3.2090336899999997E+01 Mg 3.4052416311836115E-01 0.0000000000000000E+00 -5.1516786014328193E-02 1.6242695591145831E-01 -1.4281385210946498E-01 +atom 1.1420507253000000E+01 1.8697459156999999E-02 3.6120652571999997E+01 Mg 3.2797900247409201E-01 0.0000000000000000E+00 -5.2789077726027873E-02 7.5085644910299870E-02 -6.1149911929716361E-02 +atom 1.4268517750000003E+01 2.8561106375000000E+00 3.6168027133000002E+01 O -3.1202496436251664E-01 0.0000000000000000E+00 6.1601214577102315E-01 -6.6260844466272006E-01 1.0963049816624158E-01 +atom 1.1414591957000003E+01 1.7014573542456002E+01 4.0173253651000003E+01 O -4.0170488089225698E-01 0.0000000000000000E+00 2.1879410768868296E-01 -2.1099730772883254E-01 1.3678068768714441E-01 +atom 1.4256298422000002E+01 2.8717039193999998E+00 4.0140854601000001E+01 Mg 3.8990455382858352E-01 0.0000000000000000E+00 -1.7079151085256533E-01 3.0549965552352948E-01 8.9769864757965945E-02 +atom 1.1393721861000001E+01 5.7236951243999998E+00 2.0010035087999999E+01 Mg 4.0564920068293359E-01 0.0000000000000000E+00 -7.5204493875483001E-03 6.7244558170591856E-02 -3.6177002192711710E-01 +atom 1.4257639788000002E+01 8.4981605285000015E+00 1.9925047364000001E+01 O -4.0173957047619785E-01 0.0000000000000000E+00 -6.3890805701146913E-02 -1.1049978013587768E-01 2.7893077793598686E-01 +atom 1.1373306754000000E+01 5.7232945403000013E+00 2.3983895820000001E+01 O -3.4397137393582938E-01 0.0000000000000000E+00 -3.9345182457689871E-02 6.5804838550242842E-02 -1.7016272311210401E-01 +atom 1.4251016393000000E+01 8.5961130012000027E+00 2.4011062539000001E+01 Mg 3.3775256850100221E-01 0.0000000000000000E+00 -1.2025780317737100E-01 8.8530447816932867E-02 -6.2535277079497673E-02 +atom 1.1392303111000002E+01 5.6922237034000007E+00 2.8086502354999997E+01 Mg 3.3810574325214554E-01 0.0000000000000000E+00 3.9864257023120145E-02 -1.5822306994997315E-02 -7.1264541528561196E-02 +atom 1.4307995467000000E+01 8.5052796176999994E+00 2.8127594521999999E+01 O -3.4697412753112439E-01 0.0000000000000000E+00 9.5077926761825207E-03 3.7055235382828615E-02 2.0642872884936544E-01 +atom 1.1467787838000001E+01 5.7303018143000006E+00 3.2140124452000002E+01 O -3.4228989952155159E-01 0.0000000000000000E+00 -8.7637559739152673E-02 1.6564901791323663E-01 1.1529273862271916E-01 +atom 1.4223684114000001E+01 8.5394621151999992E+00 3.2083417384999997E+01 Mg 3.2851914875014759E-01 0.0000000000000000E+00 3.8313110376519695E-02 -6.5061995691577404E-02 -1.6615591153818987E-01 +atom 1.1398360231000000E+01 5.6984501048000000E+00 3.6109137658999998E+01 Mg 3.2523487558714897E-01 0.0000000000000000E+00 1.5552091206776339E-01 -1.1939516188565678E-01 -3.9077242665188763E-02 +atom 1.4243599161000002E+01 8.4926708933999997E+00 3.6111924268000003E+01 O -3.1244716202525186E-01 0.0000000000000000E+00 -5.7200778640301719E-01 6.9468778294848132E-01 2.5994179415465744E-02 +atom 1.1387116342000001E+01 5.7224672938000012E+00 4.0150551843000002E+01 O -4.0328538212784037E-01 0.0000000000000000E+00 -2.5485827753240869E-01 1.3824571657138748E-01 1.2987013191639640E-01 +atom 1.4251826367000001E+01 8.5541300360000001E+00 4.0169736718999999E+01 Mg 3.9189500354616447E-01 0.0000000000000000E+00 2.0740066915584934E-01 -2.7453831410416013E-01 2.5109447735568580E-01 +atom 1.1397087406000001E+01 1.1432029951000001E+01 1.9991521328999998E+01 Mg 4.1608112560240978E-01 0.0000000000000000E+00 1.3379843351089200E-02 -2.2386415387295241E-02 -5.9998250747813797E-01 +atom 1.4222100486000002E+01 1.4237423386000001E+01 1.9890837445999999E+01 O -3.9854728530567651E-01 0.0000000000000000E+00 3.9314351344132074E-02 9.4674668453488486E-02 2.2879434540643850E-01 +atom 1.1397172084999999E+01 1.1362254483999999E+01 2.4106729256000001E+01 O -3.4290177227921986E-01 0.0000000000000000E+00 -3.4629846247654944E-02 -6.7034132396775983E-02 1.4718942800213683E-01 +atom 1.4223050564000001E+01 1.4272733426000002E+01 2.4026767277000001E+01 Mg 3.3724477618608983E-01 0.0000000000000000E+00 -1.2394756890522257E-01 2.2939431596143686E-02 8.1439651721330331E-03 +atom 1.1412415162000000E+01 1.1398466358000000E+01 2.8036581274000000E+01 Mg 3.2881673324828015E-01 0.0000000000000000E+00 1.0887575975774186E-01 -3.4100100992644586E-02 -3.2867551530608913E-01 +atom 1.4265352610000001E+01 1.4216093689000001E+01 2.8052093902999996E+01 O -3.4532102187013114E-01 0.0000000000000000E+00 -7.6559813322838538E-02 -5.3029067456034737E-02 1.0612071956131727E-01 +atom 1.1401696598999999E+01 1.1369599225000000E+01 3.2083243398000000E+01 O -3.0674366857600288E-01 0.0000000000000000E+00 3.9676077409008796E-02 -9.9824784044664407E-03 1.0575303107801179E+00 +atom 1.4233083328000001E+01 1.4215807831000001E+01 3.2083725031999997E+01 Mg 3.3265118722471898E-01 0.0000000000000000E+00 -3.8493632936704394E-02 -1.4177886040031326E-01 -1.8960239092946968E-01 +atom 1.1446195847000000E+01 1.1455486685000000E+01 3.6062830566000002E+01 Al 4.0352126777288466E-01 0.0000000000000000E+00 1.8234981664616570E-01 2.0355924148091536E-01 -2.3717352652316878E-01 +atom 1.4275939497000001E+01 1.4231407235000002E+01 3.6076973256999999E+01 O -2.8569237148357496E-01 0.0000000000000000E+00 -4.1976666982925563E-02 -4.5923481708409278E-03 -5.3277639552248256E-02 +atom 1.1412436308000000E+01 1.1399368513000002E+01 4.0122450030000003E+01 O -3.5786084404932272E-01 0.0000000000000000E+00 -1.7156795122615070E-02 7.6087239353851309E-03 -4.0086134719317618E-01 +atom 1.4206953179000001E+01 1.4201432515000002E+01 4.0151366428999999E+01 Mg 3.7726573793025292E-01 0.0000000000000000E+00 -1.1307122799766245E-01 -1.3138602796905605E-01 -7.4166678769903946E-02 +atom 2.7674441650000001E+00 3.2676547854000000E+00 1.5266538963000000E+01 Au -7.0893134355057121E-03 0.0000000000000000E+00 1.3763343111320606E-02 -1.0908077553445324E-01 -4.8099815450051880E-01 +atom 2.7884963172999999E+00 3.1844017731000003E+00 1.0716139441999999E+01 Au -2.1339346719167973E-01 0.0000000000000000E+00 6.2693090198430069E-05 -1.7249018941839858E-04 1.0197158853787432E-01 +energy -5.4395981231878977E+04 +charge 2.8033131371785203E-15 +end diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/scaling.data b/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/scaling.data new file mode 100644 index 0000000000..167efade92 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/scaling.data @@ -0,0 +1,152 @@ + 1 1 0.157132975 0.280279850 0.234169887 + 1 2 0.379295480 0.622179554 0.545652438 + 1 3 0.000000000 0.205184943 0.016565410 + 1 4 0.000000000 0.167300348 0.001157152 + 1 5 0.151966913 0.271484679 0.226693585 + 1 6 0.146970813 0.262965553 0.219456059 + 1 7 0.142139079 0.254713806 0.212449681 + 1 8 0.000000000 0.195870161 0.015737764 + 1 9 0.137466301 0.246721045 0.205667064 + 1 10 0.353782761 0.582354440 0.509841176 + 1 11 0.000000000 0.161223776 0.001045601 + 1 12 0.132947244 0.238979140 0.199101062 + 1 13 0.000000000 0.189896965 0.015211084 + 1 14 0.335850555 0.554313578 0.484647540 + 1 15 0.000000000 0.181277733 0.014456530 + 1 16 0.000000000 0.155367918 0.000947149 + 1 17 0.318878593 0.527730187 0.460782520 + 1 18 0.000000000 0.173050590 0.013742142 + 1 19 0.000000000 0.148346286 0.000839806 + 1 20 0.297643309 0.494532513 0.430890275 + 1 21 0.000000000 0.165197661 0.013065428 + 1 22 0.277886581 0.463747515 0.403042058 + 1 23 0.000000000 0.141641990 0.000747240 + 1 24 0.000000000 0.133995570 0.000652336 + 1 25 0.000045839 0.000152977 0.000106156 + 1 26 0.000680557 0.001734569 0.001348253 + 1 27 0.000000000 0.000580779 0.000043631 + 1 28 0.000687759 0.003088959 0.002094644 + 1 29 0.000000000 0.001975434 0.000139623 + 1 30 0.000000000 0.002858460 0.000006888 + 1 31 0.000141138 0.000459099 0.000318440 + 1 32 0.003883787 0.009565828 0.007507740 + 1 33 0.000000000 0.003170549 0.000242247 + 1 34 0.000723568 0.003193167 0.002190205 + 1 35 0.000000000 0.002015297 0.000146458 + 1 36 0.000000000 0.002849448 0.000008773 + 1 37 0.000108434 0.000298716 0.000226841 + 1 38 0.000000000 0.000100115 0.000007401 + 1 39 0.000337708 0.001533218 0.001037438 + 1 40 0.000000000 0.000985795 0.000069101 + 1 41 0.000000000 0.001452136 0.000003254 + 1 42 0.000106418 0.000344381 0.000238835 + 1 43 0.003311665 0.008129974 0.006386328 + 1 44 0.000000000 0.002695024 0.000206016 + 1 45 0.000376278 0.001638804 0.001133000 + 1 46 0.000000000 0.001025445 0.000075936 + 1 47 0.000000000 0.001443125 0.000005139 + 1 48 0.000083248 0.000381693 0.000258183 + 1 49 0.000000000 0.000247525 0.000017187 + 1 50 0.002416132 0.005909800 0.004645819 + 1 51 0.000108377 0.000463908 0.000321719 + 1 52 0.000000000 0.000274278 0.000021729 + 1 53 0.001290479 0.003153152 0.002478974 + 2 1 0.465366967 0.622899345 0.561220975 + 2 2 0.119958755 0.278325877 0.225814452 + 2 3 0.000000000 0.052290984 0.007517999 + 2 4 0.000000000 0.082321041 0.001283464 + 2 5 0.116028951 0.269574643 0.218604882 + 2 6 0.000000000 0.050704245 0.007277988 + 2 7 0.000000000 0.080774026 0.001244257 + 2 8 0.112227916 0.261098625 0.211625571 + 2 9 0.000000000 0.049165662 0.007045642 + 2 10 0.000000000 0.079257371 0.001206277 + 2 11 0.108551431 0.252889168 0.204869161 + 2 12 0.000000000 0.047673774 0.006820716 + 2 13 0.000000000 0.077770417 0.001169485 + 2 14 0.434143302 0.583124772 0.524387947 + 2 15 0.104995412 0.244937885 0.198328532 + 2 16 0.000000000 0.046227162 0.006602973 + 2 17 0.000000000 0.076312525 0.001133843 + 2 18 0.101555912 0.237236656 0.191996789 + 2 19 0.000000000 0.044824453 0.006392183 + 2 20 0.000000000 0.074883070 0.001099315 + 2 21 0.412169183 0.555114045 0.498475487 + 2 22 0.391351992 0.528554985 0.473929551 + 2 23 0.365280511 0.495248302 0.443184422 + 2 24 0.341001583 0.464173404 0.414541640 + 2 25 0.001304697 0.003073521 0.002226260 + 2 26 0.000658301 0.001747757 0.001341772 + 2 27 0.000000000 0.000344142 0.000044915 + 2 28 0.000000000 0.000536511 0.000003397 + 2 29 0.000015937 0.000150219 0.000098274 + 2 30 0.001379442 0.003196463 0.002328076 + 2 31 0.003777691 0.009615500 0.007472434 + 2 32 0.000000000 0.001853922 0.000249329 + 2 33 0.000000000 0.001669339 0.000012712 + 2 34 0.000048632 0.000451042 0.000294796 + 2 35 0.000640789 0.001524318 0.001102595 + 2 36 0.000104063 0.000302504 0.000225688 + 2 37 0.000000000 0.000263424 0.000001016 + 2 38 0.000709709 0.001647260 0.001204412 + 2 39 0.003223454 0.008170246 0.006356350 + 2 40 0.000000000 0.001575067 0.000212033 + 2 41 0.000000000 0.001450386 0.000010331 + 2 42 0.000036630 0.000338360 0.000221102 + 2 43 0.000156394 0.000379666 0.000274392 + 2 44 0.000197865 0.000461980 0.000342083 + 2 45 0.002354467 0.005937258 0.004624037 + 2 46 0.000000000 0.001144834 0.000154222 + 2 47 0.000000000 0.001123811 0.000007188 + 2 48 0.000020441 0.000190427 0.000124392 + 2 49 0.001262549 0.003166018 0.002467335 + 2 50 0.000000000 0.000611201 0.000082309 + 2 51 0.000000000 0.000698347 0.000003778 + 3 1 0.577136243 0.616694005 0.597156670 + 3 2 0.250892044 0.277137801 0.263493918 + 3 3 0.242773609 0.268416021 0.255081906 + 3 4 0.234917966 0.259968821 0.246938538 + 3 5 0.547624822 0.586625275 0.567321361 + 3 6 0.227316605 0.251787552 0.239055233 + 3 7 0.219961293 0.243863841 0.231423681 + 3 8 0.528861449 0.567471623 0.548335377 + 3 9 0.212844062 0.236189575 0.224035841 + 3 10 0.502003814 0.540003438 0.521134901 + 3 11 0.476603541 0.513965831 0.495382352 + 3 12 0.452569426 0.489271173 0.470987896 + 3 13 0.002144387 0.002924649 0.002514975 + 3 14 0.001446412 0.001705750 0.001573953 + 3 15 0.002255498 0.003054915 0.002637746 + 3 16 0.008084071 0.009374504 0.008738831 + 3 17 0.000330052 0.000443305 0.000382369 + 3 18 0.001060964 0.001448431 0.001244768 + 3 19 0.001172075 0.001578698 0.001367539 + 3 20 0.006879159 0.007967350 0.007431853 + 4 1 0.000000000 0.195395197 0.031243092 + 4 2 0.000000000 0.175262527 0.033692235 + 4 3 0.015853857 0.121425218 0.053250987 + 4 4 0.000000000 0.170846721 0.032662995 + 4 5 0.000000000 0.166543836 0.031665981 + 4 6 0.000000000 0.162350924 0.030700158 + 4 7 0.000000000 0.185101146 0.028231217 + 4 8 0.000000000 0.158265115 0.029764525 + 4 9 0.013762913 0.115101247 0.048572581 + 4 10 0.000000000 0.154283618 0.028858114 + 4 11 0.000000000 0.175663919 0.025573018 + 4 12 0.011947740 0.109106635 0.044310052 + 4 13 0.010371969 0.103424230 0.040426006 + 4 14 0.000000000 0.164914680 0.022674764 + 4 15 0.008691215 0.096735574 0.036051701 + 4 16 0.000000000 0.155170494 0.020175476 + 4 17 0.007282823 0.090479487 0.032156197 + 4 18 0.000000000 0.144606256 0.017613083 + 4 19 0.000000000 0.989139141 0.000125337 + 4 20 0.000000000 0.000561440 0.000006977 + 4 21 0.000000000 0.001192272 0.000060434 + 4 22 0.000000000 0.000157618 0.000007942 + 4 23 0.000000000 0.005024554 0.000362429 + 4 24 0.000000000 0.000236342 0.000013620 + 4 25 0.000000000 0.000236003 0.000008916 + 4 26 0.000000000 0.004068286 0.000310911 + 4 27 0.000000000 0.000163331 0.000010148 + -0.0018498716 0.0002128997 diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/weights.008.data b/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/weights.008.data new file mode 100644 index 0000000000..88fe0a845f --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/weights.008.data @@ -0,0 +1,1081 @@ + -0.4081485933 + 0.2083661219 + 0.0933730268 + -0.2562965580 + -0.1398436767 + -0.1130062471 + 0.0119290720 + -0.0743688388 + -0.0237867450 + 0.0557800648 + 0.3531686661 + 0.1359397262 + -0.4028351945 + 0.5993143227 + -0.4917563520 + -0.4981673358 + -0.3606997883 + -0.7299122604 + 0.6453329576 + -0.1411147630 + -1.0947806572 + -0.2996570339 + 0.0186424102 + -0.8066791925 + 0.6600317210 + 0.1421661551 + 0.0359966249 + -0.8018344410 + 0.1777961282 + 0.1570307855 + 0.4053742976 + -0.1520339771 + -0.1073318072 + 0.3051179725 + 0.1400818112 + -0.0543414187 + -0.2602871090 + -0.0509335732 + -0.1417817654 + -0.0544496915 + 0.4796985366 + -0.0540287356 + 0.4262647751 + 0.0601412384 + 0.4405514531 + -0.4206656507 + -0.2517992762 + -0.0971934740 + 0.3046077332 + 0.3407993212 + -0.1216478540 + -0.0080705700 + 0.0044539543 + 0.1555160035 + 0.3238861465 + 0.2604008274 + -0.2262152569 + 0.3653535531 + -0.1903123139 + 0.0874385976 + 0.1626685537 + 0.1294343488 + -0.3116067222 + -0.0544255018 + -0.5284707071 + 0.1984459674 + 0.0883775929 + -0.1578336142 + -0.3471587154 + -0.1616540005 + 0.3089590337 + 0.0539969949 + 0.1646158252 + 0.6876760217 + -0.3068334180 + -0.3674236133 + -0.1959415738 + -0.1729392466 + -0.1371897640 + 0.1908915539 + -0.0817412789 + 0.1169425004 + 0.3132324560 + 0.0478618042 + -0.3139644342 + -0.0744600066 + -0.0992372395 + 0.2629940943 + 0.2285594158 + -0.2377840750 + -0.3479170552 + 0.1421441252 + 0.0379277849 + 0.0226133500 + 0.1403501208 + 0.1421130596 + 0.0351934295 + -0.1474554323 + 0.2734827117 + -0.3064076854 + 0.0495508860 + 0.2495000457 + 0.2922837951 + 0.4228430480 + 0.1432039356 + 0.1649613496 + 0.1387720360 + -0.2242239143 + -0.0770980785 + -0.2217733416 + 0.3013226840 + -0.2327892586 + 0.1013796446 + -0.3250283505 + -0.1337993708 + 0.3808529358 + -0.1305295646 + 0.1441664439 + -0.0384177267 + 0.1304047427 + -0.0684457088 + -0.3694000283 + -0.3953757467 + 0.0208260503 + 0.0758453057 + 0.1255068424 + -0.0879504751 + 0.2771361762 + -0.1569488716 + -0.4522464722 + 0.1903886298 + -0.2026850497 + -0.2912934141 + 0.5779990513 + -0.1973215535 + -0.1065445511 + 0.1909817131 + -0.3932471051 + 0.2704929039 + 0.0655971342 + -0.6336563306 + -0.4317091868 + -0.2659106347 + -0.5762673257 + 0.5076071059 + 0.1807055816 + 0.3302134373 + -0.5071621949 + 0.0704394658 + -0.2338746533 + 0.0635442541 + -0.0929481130 + 0.2611444095 + -0.1685454510 + -0.0847990367 + 0.4136553448 + 0.1505602940 + -0.1938868232 + -0.0516278828 + 0.2637861503 + 0.3616032162 + -0.4986294881 + 0.2648196785 + -0.0374144035 + -0.1448189004 + -0.2500650193 + -0.0575264181 + -0.1411566990 + -0.1049189227 + -0.0024451678 + 0.3192458711 + -0.0632562321 + 0.2721256893 + -0.0409080139 + -0.5016562429 + -0.1292158183 + -0.2651490479 + -0.2388702655 + 0.5015318157 + -0.1917158242 + -0.2114896745 + -0.1123068162 + -0.1180928786 + 0.0705213233 + -0.2332981496 + -0.0496421736 + -0.2826050470 + -0.1519177551 + -0.3114654059 + -0.3060238974 + -0.1392065765 + -0.1108045670 + -0.0069232324 + -0.1754749919 + 0.3639240207 + 0.1106587988 + 0.0818948611 + -0.1093294110 + 0.5115428469 + 0.2691805283 + -0.6329720182 + -0.3083470458 + -0.2351272990 + -0.2686902141 + 0.2321125409 + 0.3152963055 + -0.3700277297 + -0.2745956725 + 0.2295765164 + 0.1022751396 + -0.3743307293 + -0.1088003180 + 0.2310215836 + 0.1538274368 + 0.3592334214 + -0.1930324134 + 0.1443222442 + 0.0686683218 + -0.1850984470 + 0.0929472394 + 0.4882631199 + -0.1525847454 + -0.2523330584 + -0.0140950793 + 0.5041211228 + -0.1589391807 + -0.5570038222 + 0.0466136037 + 0.1761162844 + 0.1485310432 + -0.2443891848 + -0.0613477344 + -0.1042920210 + -0.1606450338 + 0.2364558480 + 0.1784713805 + 0.2857958541 + 0.2744077629 + -0.2343170370 + 0.3381560161 + -0.2689988912 + 0.3029763059 + -0.5408017328 + 0.3107632750 + -0.1193660972 + -0.1764335010 + -0.3973222916 + -0.2234855628 + -0.1771453444 + -0.2122011027 + -0.2493556769 + 0.1571227582 + 0.4000448558 + 0.0245349422 + 0.1620235520 + -0.4199527935 + -0.1036171375 + -0.1268106561 + 0.0113316095 + -0.0520839655 + -0.2257142336 + -0.0991368212 + -0.3573059350 + -0.2437627138 + -0.1527226856 + 0.2833596878 + -0.3701974134 + -0.1180034410 + -0.0928805179 + 0.1305633558 + -0.1694992014 + -0.5049993278 + -0.2018171230 + 0.1910219172 + -0.0818808289 + 0.0825840584 + -0.1035739455 + -0.1482962789 + 0.0127320934 + -0.3664393876 + 0.1971372759 + 0.1818868043 + -0.0469083480 + -0.2421379543 + -0.2270724930 + 0.2186599866 + 0.2578165137 + -0.2645510343 + -0.4645314768 + 0.3322143448 + 0.5399407960 + 0.0289792946 + -0.5482645936 + 0.1251821499 + -0.8454319814 + 0.0078611201 + 0.0609685823 + 0.3483743617 + 0.1706284931 + 0.0534022972 + -0.0874140791 + 0.3788680312 + 0.3627863403 + 0.1843554563 + 0.2628457164 + -0.0818648018 + 0.2806568456 + -0.1348843098 + -0.2299078774 + 0.2003445843 + 0.2909354041 + -0.1557798408 + -0.0727148525 + -0.4006584240 + -0.1393683417 + 0.3438970428 + -0.0734097112 + -0.4371612299 + -0.1404928651 + -0.0022759721 + 0.7073278700 + 0.5451959497 + -0.2449611190 + 0.7196520051 + -0.5542774974 + -0.4468555556 + -0.3753727932 + 1.2013816754 + -0.2510961385 + 0.1992046481 + 0.1116446515 + -0.2700573026 + -0.1017171409 + -0.3048841707 + -0.1924369524 + -0.3690716142 + -0.1676570398 + -0.4412545312 + 0.1741059333 + -0.2245379582 + 0.2833558482 + 0.3202889832 + -0.2410050571 + -0.0079852698 + 0.1391227129 + 0.3390929065 + -0.2964850964 + -0.0116698161 + 0.3785634339 + -0.1301600677 + -0.0086749741 + -0.2433019666 + -0.6173072007 + -0.1468500299 + -0.8241752238 + 0.1965511795 + -0.2272262879 + 0.2142783503 + 0.3457138686 + 0.1491824748 + -0.0315806010 + 1.0408190496 + -0.6866515241 + 0.2373182982 + 0.1075945980 + 0.0080465941 + -0.1277462675 + 0.0738369271 + -0.6254442176 + 0.6160684592 + -0.1532459442 + -0.2339486293 + 0.2247478639 + -0.0900981138 + -0.5274091154 + -0.0960807614 + -0.0604795030 + 0.0295805632 + -0.6679477604 + -0.0788390776 + 0.0936473118 + 0.4603434431 + -0.3254592516 + 0.3978746744 + -0.5321410990 + 0.0326408915 + 0.2135976966 + 0.4649923684 + -0.1617846764 + 0.3031442009 + 0.4044107472 + 0.4272725323 + -0.2709967257 + -0.2621498943 + 0.3706268551 + 0.0902597705 + 0.2279642410 + -0.0760582185 + 0.7609241876 + -0.0325239869 + 0.1823822585 + -0.3087413708 + 0.3375392968 + -0.4766948648 + 0.0216563915 + 0.3189781310 + 0.0079156579 + 0.3818697203 + -0.3675458561 + 0.0557622652 + 0.1572789727 + 0.1711642938 + 0.0470050258 + 0.2159958150 + -0.1716564832 + -0.2290788973 + -0.3523413250 + 0.2572207095 + -0.0632672579 + -0.0712964943 + 0.2415885254 + 0.3906576092 + -0.2279771884 + 0.1303260052 + -0.0079401341 + 0.2446761833 + 0.0410114412 + 0.2951503466 + -0.0665339538 + -0.0313986050 + -0.0395666469 + 0.1362157615 + 0.0513991915 + 0.0000293864 + -0.2636207081 + 0.1846606168 + 0.2186045167 + 0.0050060463 + 0.1492091883 + -0.5017301449 + -0.0476380662 + -0.5258769639 + -0.1995580869 + 0.5745538806 + -0.2357265740 + -0.0831940486 + -0.1489520257 + -0.0275809302 + -0.0556657205 + 0.6954701683 + 0.2962002631 + -0.0093393871 + 0.5856632752 + 0.2554729124 + 0.1660765201 + 0.0358982237 + -0.1977494658 + 0.1359054985 + -0.0513914541 + 0.2128523910 + 0.4127835723 + 0.3690909372 + 0.2102442908 + -0.0926396747 + 0.2210231223 + -0.1492532057 + -0.0904277652 + -0.0069867850 + -0.3724114799 + -0.3403064689 + -0.3195947594 + 0.1323881800 + -0.1980272048 + 0.1525744609 + 0.4010100214 + -0.1907703018 + 0.0183256535 + 0.1936260718 + -0.0236732783 + 0.2015510591 + 0.0730710572 + 0.3919648751 + 0.2828052371 + -0.1637067292 + 0.3851510677 + -0.1974695596 + -0.0691201731 + -0.1875715011 + 0.0536147561 + 0.2874680919 + -0.4229402212 + 0.3447323567 + -0.4007795512 + 0.3296534693 + -0.5371748665 + 0.2575564473 + 0.0189996259 + 0.4976462203 + 0.1099235520 + -0.1230602453 + -0.0758000639 + -0.0646608201 + -0.3052317661 + 0.0279967119 + -0.5086249224 + 0.0022033497 + 0.0873416502 + -0.1627983447 + -0.3328831212 + 0.1506542066 + 0.1569546799 + 0.0649213580 + 0.2859604829 + -0.1471167651 + 0.2258954814 + 0.1235946489 + 0.5843734031 + 0.0064326642 + 0.2553240775 + 0.1386408253 + -0.3986813364 + 0.0205465289 + 0.0732812863 + 0.3316752346 + 0.0417121883 + 0.0094691667 + 0.7944009989 + -0.1018053239 + -0.1369055837 + -0.1241869291 + 0.1082543022 + 0.5712499317 + -0.1380552101 + 0.1982822473 + -0.1948083604 + 0.2283059349 + 0.2312181031 + -0.6264133955 + -0.1781896397 + 0.0491301970 + 0.0993289092 + -0.0072906376 + -0.5256023949 + 0.0063888654 + -0.4324810084 + -0.0944144280 + 0.0504965695 + -0.1428789538 + -0.0238777463 + -0.0775206403 + 0.2012700153 + 0.0870912327 + -0.1724468183 + -0.1140184059 + 0.6622702672 + -0.3107271092 + -0.1502790322 + -0.1315983713 + -0.3496515443 + 0.1971989155 + -0.0466691177 + -0.1248265907 + -0.3223415347 + 0.1015135862 + 0.0758618486 + 0.0512314592 + 0.2609009616 + -0.2383803091 + -0.4777420504 + 0.1784594636 + 0.4457992569 + 0.3890212824 + -0.0201725298 + -0.6018225211 + -0.0884899888 + 0.2746817917 + 0.4660969306 + -0.1175852382 + 0.2903691896 + 0.0595762357 + -0.2323251358 + -0.1326297614 + 0.0829693418 + -0.0951293774 + 0.1610194817 + 0.2788762320 + -0.0078579345 + 0.2613393398 + -0.3662649201 + 0.2596829078 + 0.1141076430 + -0.1278804439 + 0.3852668448 + -0.1890300443 + 0.4835824350 + 0.1666173857 + 0.1880384951 + -0.2666443359 + 0.3743079382 + -0.0245301660 + 0.3528783338 + -0.2012053903 + 0.3075756602 + 0.3287296863 + -0.6360431781 + -0.4073565535 + -0.7233889237 + 0.2652038412 + 0.2551479804 + 0.0600540885 + 0.0071094347 + 0.5777542600 + -0.0650566814 + 0.2908154715 + -0.0602272773 + 0.2270549471 + -0.7165894601 + 0.9526377429 + 0.0512939330 + 0.0330925443 + 0.0799279505 + 0.5478204027 + -0.4031093363 + 0.2559907768 + -0.2140805057 + 0.1494849732 + 0.5617730539 + 0.2981966536 + -0.2066927174 + 0.6208503123 + -0.4649903620 + 0.1429976926 + 0.1164921523 + 0.0591552440 + -0.1253126748 + -0.3916029466 + -0.1612994306 + 0.1245769077 + -0.2947982938 + 0.0414223664 + -0.1902059387 + -0.0458577560 + 0.1296586093 + -0.1229966395 + -0.2520435721 + -0.2437902481 + 0.2126546122 + 0.2774598067 + 0.3283601230 + -0.3742081680 + -0.5389775280 + -0.0309862893 + -0.4085714744 + -0.1156267599 + 0.2131074414 + -0.1389088167 + 0.8484326420 + -0.3072937991 + -0.0905975648 + 0.0021944345 + -0.1569642693 + 0.0331777964 + 0.0460140605 + -0.1244259535 + 0.0080460241 + -0.5956229789 + -0.1412001825 + -0.4967933161 + -0.0563658098 + -0.3550410496 + -0.2247225021 + 0.0096397537 + 0.1085970001 + 0.2022505075 + -0.2623066644 + -0.1159168195 + 0.2415121701 + 0.4910783354 + -0.2968761637 + 0.3647282918 + 0.2375215371 + 0.0827596457 + -0.1463826990 + -0.1351898518 + -0.2745676150 + -0.1581812327 + 0.0556674600 + 0.4433506446 + -0.0646223312 + 0.1611948321 + 0.1746045551 + 1.0324917164 + -0.5558539667 + -0.6187038210 + 0.0987407412 + 0.0917127812 + 0.5741947069 + 0.1914450292 + -0.3741021175 + 0.6064663136 + 0.0452728324 + 0.6697329764 + -0.6014135027 + 0.2198789241 + -0.2934065255 + 0.3238960069 + 0.0065664156 + -0.4648823842 + 0.1351848258 + 0.6351527998 + -0.0533194018 + -0.1828970875 + 0.2972599011 + 0.2128980539 + 0.0672721916 + 0.0568487470 + -0.0234664844 + 0.0240101884 + -0.1212792664 + 0.7628722257 + 0.2314869621 + -0.3814407419 + -0.2011597337 + -0.1611753897 + 0.1001475546 + -0.2856912534 + 0.3434758137 + 0.0547006872 + -0.0793640299 + -0.2729121143 + -0.2197872165 + 0.1079364827 + 0.4341382285 + 0.1646585579 + 0.1798121822 + -0.4462143808 + 0.0209506827 + 0.1061195941 + 0.5692643328 + -0.1725862145 + -0.1275029691 + -0.3921455432 + 0.6186928469 + -0.4041219674 + 0.5930638323 + 0.2614782894 + 0.2037255536 + -0.2899208796 + -0.3426255073 + -0.2320992628 + -0.2732584422 + 0.3013295817 + -0.1346806137 + 0.3220738281 + 0.1419740706 + 0.5264400194 + -0.3041806072 + 0.2052960313 + -0.4411392146 + 0.1188488681 + 0.3540300696 + 0.0093980773 + -0.1354672803 + 0.3773362135 + -0.1076424064 + -0.5109931705 + -0.7275497934 + 0.4147528977 + -0.5030785625 + 0.5056343756 + -1.0084076132 + -0.6298015398 + 0.0105644134 + -0.2690602493 + -0.9786761300 + 0.1356923195 + -0.3845953064 + 0.1333060935 + -0.1776628844 + 0.2199130912 + 0.1763655846 + -0.0291402171 + 0.4417726193 + 0.1166673266 + -0.2584000205 + 0.6332340124 + 0.1008735797 + 0.4721802791 + -0.4359331665 + 0.5939861407 + -0.1679736029 + -0.1824859779 + -0.1102661879 + 0.0015236227 + -0.7659395838 + 1.1937075723 + 0.4185272909 + 0.6847469092 + -3.3463508605 + 0.2537891752 + 0.7507592178 + -2.3287692937 + 1.2345577826 + 2.2396697345 + 2.2648550767 + 2.4219227479 + 0.6153808185 + 0.1795117283 + 1.4882339553 + 0.4768365277 + 1.2889482428 + 1.3280065629 + 1.5208996241 + -2.0811881389 + 1.4627119941 + -0.5523914246 + -0.3592486437 + 1.2271734569 + -0.0841733548 + 1.1031454163 + -0.3034245802 + 1.0353143839 + 1.0946559404 + -0.2877502643 + -1.0720477641 + 0.4596857767 + -0.2882603831 + 0.6639405216 + -1.1200592383 + 1.2544286135 + 0.3419828254 + -0.0409479272 + -1.1579903817 + 0.0699389459 + 0.3618702183 + 1.0474812424 + 1.3679627524 + 0.1238548764 + 0.8217951731 + 0.3232970642 + 0.9907005040 + 0.5704408766 + -0.4709653616 + 1.4129520674 + 0.0064063510 + 0.0345637342 + 0.4234822603 + -0.8737457535 + 0.8016383598 + -0.3473104559 + 0.3848787724 + -0.2086283457 + 0.3475288922 + -0.2711628502 + 0.8307720499 + 0.1368604010 + -0.5416414974 + 0.4088165968 + 0.1995685407 + 1.1065294739 + -0.1762949138 + 0.6820375145 + -1.0398757176 + 0.7095777822 + 0.5847954461 + 0.0161226204 + -0.5165169514 + -0.1735387950 + 0.1831184938 + -0.4534883142 + -0.3229439096 + -0.1433452870 + -0.2776213660 + 0.9650307387 + 0.0610312720 + -1.1440732568 + 0.3267870482 + 1.1700003557 + 0.1623739035 + 0.2019002216 + -1.7972442688 + -0.6558796964 + -0.0703989625 + 0.8964206178 + -0.4097229315 + -0.1689505053 + 0.1689026869 + -0.7207570889 + -0.5845369588 + 0.3245928807 + -0.8070547078 + -0.0661658588 + 0.8857647058 + -0.2221940951 + 0.3841741590 + 0.2205814162 + 0.5049554255 + 0.6197512057 + 0.6723305059 + 0.3108541841 + 0.2437534738 + -0.0315176951 + -0.0272406244 + 0.3808850591 + -0.1059182447 + -0.2011938150 + 1.1288037253 + -1.1851587020 + -0.2155721015 + 0.2559088712 + 0.7464144588 + 0.0790792274 + 0.0259805309 + -0.5267284388 + 0.4855357301 + 0.3999450863 + 0.3541775847 + -0.6945699314 + 1.1405636960 + -1.3035906008 + -0.7966820659 + -0.2748129375 + -0.2490339971 + -0.6082735399 + 0.0438122867 + -0.9910853262 + -0.4976771337 + 0.6522160802 + -1.3775861089 + 0.2052948935 + 0.0942094008 + -0.6799096609 + -0.1823505586 + 0.2494592426 + 0.3141881563 + 1.2890975504 + 0.3803064867 + -0.3537374019 + 0.0283419667 + 0.4685584566 + 0.0034588118 + -0.2656475155 + 0.5127822658 + 0.6134926948 + -0.6826011349 + 0.6264095552 + -0.2674058137 + -1.2210486708 + -0.0193297091 + 0.5450117786 + -0.2641033645 + 0.6786108164 + -0.3374971787 + -0.3371081144 + 0.5524560714 + 0.1852591928 + -0.7452904215 + -0.3720184356 + 0.2337969557 + -0.7049981411 + 0.8666101747 + -0.7231777172 + 0.5512420176 + 0.3185768685 + 0.1290799296 + 1.4248671848 + -0.5988344823 + -0.5608303756 + -0.4216405521 + 0.1592430500 + -0.2864408473 + 0.5210202607 + -0.7364635020 + 0.4188891182 + 0.1598942978 + 0.6586843805 + -1.0598012694 + 1.0113290128 + -1.2288660744 + 0.6979727744 + -0.4467186268 + -0.1782384780 + -0.0870897586 + -0.6166257724 + 1.0032451263 + -0.3775146295 + -0.6551462178 + 0.1595309380 + 0.2254526848 + -0.3272125640 + -0.4758987498 + 0.4992665346 + 0.0430175358 + -0.1909715422 + -0.2452793408 + 0.5857627551 + -0.6922587967 + -0.2614160418 + -0.5205020382 + 0.1584888225 + 0.8652179655 + -0.8548029533 + -0.9766722351 + -0.7482430624 + 0.2408030054 + -0.8186603226 + 0.1681275889 + -0.7949315446 + -0.1988677286 + -0.5313575300 + -0.4344358717 + 0.1420094244 + -0.5182450416 + 1.0504846818 + -0.5045076535 + -0.9696223547 + -0.5563046223 + 0.6580056767 + 0.1545146596 + 0.5539652269 + 0.5814490118 + -0.0204232322 + -0.8383017784 + 0.7542164652 + 0.0274037029 + 1.4706600658 + -0.1294462623 + -0.8511887133 + -0.8543101222 + 0.6616046958 + 0.7766919421 + -0.3925123081 + -0.5252015391 + -0.0059008281 + -0.1742745525 + -0.1463714878 + -0.5095857715 + -0.6072958763 + 0.0173536928 + -0.6887294213 + 0.7107906477 + -0.1866182599 + -0.6438000588 + -0.6125618786 + -0.6447921070 + -0.0741702527 + 0.0315456614 + -0.2529790426 + 0.5369768287 + 0.0256601143 + -1.6507412559 + 1.4048479692 + -0.1874543378 + -1.3778927905 + -0.1776699615 + -0.2985761043 + -0.9734957615 + 1.5616712398 + -0.6314866958 + -1.2564367104 + -0.0640669070 + -1.0338997089 + 1.1530157159 + 1.3554027482 + 0.2578487587 + -0.0515465976 + -0.1636953698 + -0.0321142558 + -0.0458976509 + -0.0451040274 + -0.0509604299 + 0.0641995862 + -0.0631952083 + -0.0943459136 + -0.0937564860 + 0.0461112672 + 0.0227858180 + -0.0462937157 + 0.0123679658 + -0.0176680476 + 0.1982977423 diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/weights.012.data b/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/weights.012.data new file mode 100644 index 0000000000..62b86de079 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/weights.012.data @@ -0,0 +1,1051 @@ + -0.5582228340 + 0.3530738566 + 0.4064350044 + 0.0678446513 + -0.0132768992 + 0.3581625463 + -0.2935595431 + 0.2537565709 + -0.8109841160 + -0.0631299865 + 0.4274442744 + 0.5061618695 + 0.2368056817 + 0.3537046282 + 0.2057709563 + 0.7048231582 + 0.1782150757 + 0.1193338400 + 0.2163423333 + -0.3119988900 + 0.2547349601 + 0.2712874075 + -0.4938121569 + -0.0855645848 + -0.4028606241 + 0.5013310080 + 0.1843530376 + -0.3195179441 + 0.0056092146 + 0.5148022710 + -0.3567079067 + -0.2489592566 + 0.4535521619 + 0.2282907208 + -0.0329854658 + -0.2675126214 + -0.2010398672 + -0.5335413852 + 0.0088603831 + -0.2203323034 + -0.3050480909 + -0.0388280130 + -0.3083412280 + -0.1981037255 + 0.0423936426 + 0.4092233782 + 0.0054993454 + -0.0603874090 + -0.4175307311 + 0.1636034815 + -0.1232232250 + 0.2954069034 + -0.5519618926 + 0.2753809989 + -0.3911997209 + -0.0277761014 + -0.2530858759 + 0.2929539585 + 0.0960062454 + -0.2576522324 + 0.1236361451 + 0.1059430091 + 0.1461360978 + 0.4523337522 + -0.2847071624 + 0.1047105869 + 0.4222159948 + -0.2792451188 + -0.0115720129 + -0.3108572902 + 0.0356263428 + 0.0009014633 + -0.4922166379 + 0.2086090113 + 0.4200219804 + -0.0345332759 + -0.0978909988 + 0.2791536245 + 0.1348907825 + -0.0029788990 + -0.1150388062 + -0.3093456003 + -0.1080143121 + -0.2885105581 + -0.3086268630 + -0.2500155625 + 0.1757919321 + 0.3288327327 + -0.1089842086 + 0.1622725836 + 0.3604252898 + 0.3409939298 + 0.2861784245 + 0.0413547614 + 0.1125448583 + 0.3245909812 + 0.1574612285 + 0.0536710000 + 0.1478404098 + -0.4439307259 + 0.0813406205 + 0.2417841042 + 0.6964816992 + 0.1269364488 + 0.2822837051 + 0.7040187959 + 0.3829929642 + 0.0586176930 + 0.0351406034 + 0.0043966034 + 0.4300577287 + -0.0853935010 + -0.1648443905 + 0.0334521801 + -0.0245134172 + 0.0921710913 + -0.2033081858 + 0.1054061270 + 0.2546189760 + 0.3971995519 + -0.4711309783 + -0.3073641924 + 0.0993953173 + 0.2305180935 + 0.1893119601 + -0.2998093728 + -0.2320095029 + 0.0672913562 + 0.1069751775 + -0.3031353945 + -0.6055194518 + 0.3772352864 + 0.1570917340 + -0.0970917187 + -0.1091209725 + -0.0796447192 + -0.3186111533 + 0.0533972342 + 0.0436107469 + 0.0797230504 + 0.3398989529 + 0.3239639964 + 0.1173637323 + 0.3746563226 + 0.0688053306 + -0.1165308932 + 0.0559860688 + 0.2031880389 + -0.1516759898 + -0.2518408954 + 0.3324939339 + 0.1546416104 + 0.5326854848 + 0.3807332088 + 0.0376545272 + -0.1933726668 + 0.5942778342 + -0.3330075533 + 0.3416127448 + -0.3217193669 + 0.2919914621 + 0.2492614847 + -0.5820862703 + 0.0351726846 + 0.0539062817 + -0.2757164153 + 0.2549611280 + 0.0312651855 + 0.4120871394 + -0.0398078188 + 0.0361053949 + -0.0173404113 + -0.2351590682 + -0.2740444656 + 0.3434293788 + -0.2115866029 + -0.1086099896 + 0.1040776538 + -0.0428375034 + -0.1776341856 + 0.3559425297 + -0.0666583411 + -0.0358080359 + 0.0000261388 + 0.0632353764 + 0.0866468058 + 0.4091055686 + 0.3759234076 + -0.2744083348 + -0.2626995429 + -0.1454837294 + 0.2509151764 + 0.2563601978 + -0.2858439151 + -0.1012150344 + -0.3147145359 + -0.2872411019 + 0.4187373775 + 0.2765340979 + -0.0449452112 + 0.2768800896 + -0.3596976674 + 0.0038409819 + -0.1731819408 + 0.1130359000 + 0.1054702949 + 0.4958261285 + 0.2521234450 + 0.3749575956 + -0.0437970553 + 0.1145356442 + 0.1605153647 + 0.1011417606 + 0.4693536514 + -0.4207585961 + 0.1516621993 + 0.4599516940 + 0.2973083908 + 0.3446963295 + 0.2784752665 + 0.2741729334 + 0.3889832540 + -0.0282218986 + -0.3437693745 + -0.0764349042 + -0.0440171522 + -0.2255131056 + -0.2869596837 + 0.3537572568 + 0.3953948155 + 0.2454549095 + 0.2896746834 + 0.1684944091 + 0.0290544483 + 0.3655250979 + -0.1096310127 + 0.1842823542 + -0.1947154538 + -0.2840250998 + 0.1341905687 + 0.2240914765 + -0.1623766840 + 0.2251234388 + -0.1553905811 + 0.1351577150 + -0.1417659934 + 0.5263870570 + 0.0348676530 + 0.0706360721 + 0.1767742738 + -0.0733770405 + -0.3071469635 + 0.2549654887 + -0.1738509625 + 0.3344269914 + 0.1072208792 + 0.3793605833 + -0.1404564320 + 0.2486663588 + 0.0372896585 + 0.3397578816 + 0.4417798576 + 0.3779431153 + 0.0523320143 + 0.1535799753 + 0.3728926962 + 0.1819180944 + -0.4076823051 + 0.0351657015 + 0.1259665686 + 0.0131064631 + -0.1187741319 + -0.4139881276 + 0.4371621457 + 0.2223214300 + 0.3980820631 + -0.2711000455 + 0.0458175736 + -0.2812692814 + 0.2017867089 + -0.3533783986 + -0.2363879441 + -0.0403960305 + -0.3775804774 + 0.1083802172 + -0.4600472507 + 0.4925682488 + -0.1257356798 + 0.1331040187 + 0.0780235478 + 0.1825884421 + 0.3495496919 + 0.6100436340 + -0.1115600439 + -0.0921204957 + -0.1183720619 + 0.3078800040 + 0.1208491700 + 0.0494993142 + -0.0704318740 + -0.2487069816 + -0.2478766230 + -0.0476426752 + -0.2778578603 + 0.3428623784 + -0.0768084353 + 0.0161744605 + 0.3013891147 + -0.4239099643 + -0.0586584882 + -0.2481072756 + 0.2889157896 + 0.1005282490 + 0.2639310939 + -0.2290198243 + -0.2386825385 + -0.1928381479 + -0.0155733797 + -0.1027238168 + 0.4157871256 + -0.2344469632 + -0.0622186066 + -0.1469601119 + -0.0160242309 + 0.3132818797 + -0.0951509058 + -0.1122295032 + 0.1209689176 + -0.0352568189 + 0.0754459162 + 0.1942742497 + -0.0444235148 + 0.1802517532 + -0.0427289678 + -0.0210903657 + -0.0040020144 + 0.3490891311 + -0.1573736227 + 0.1807047191 + 0.0836405925 + -0.0904568293 + -0.3138025706 + 0.2544108371 + 0.3628142293 + 0.4008000388 + 0.4101107695 + -0.5089016635 + 0.1182876843 + -0.2883244644 + 0.2654261850 + -0.0866578720 + 0.1641670015 + -0.5064424062 + 0.8797020290 + -0.0659591515 + 0.0787423014 + -0.1472810122 + -0.0442464686 + 0.0552933601 + 0.0025554944 + 0.1523083711 + 0.0170435727 + 0.2574757878 + 0.1754306381 + -0.0968835727 + 0.0660183147 + 0.0085926038 + 0.2198830924 + 0.2677894409 + -0.2075667866 + -0.2730904000 + -0.1088853969 + -0.3077437805 + 0.0561167671 + -0.0147144640 + -0.1680217662 + 0.1933674830 + -0.7341815928 + -0.0521859887 + 0.1601608433 + 0.1230425797 + -0.3998662172 + 0.5323290883 + 0.0781249515 + 0.4397225991 + 0.0552973854 + 0.2970041203 + -0.2613773218 + -0.5664969708 + -0.1021815280 + 0.1023764213 + 0.4732588444 + -0.3050631247 + -0.1349558560 + -0.0461083544 + 0.3298287875 + 0.3384978853 + -0.0435145745 + -0.4158087471 + 0.0296834952 + 1.0183534781 + -0.5052538780 + 0.3873053477 + 0.1593586743 + 0.0699313146 + 0.0817061725 + -0.2522057743 + -0.3959614565 + 0.0329478771 + -0.4847815508 + -0.0532944002 + 0.3979239140 + 0.0385398107 + 0.1976206040 + 0.3301077364 + -0.0933019309 + 0.0487159272 + 0.1289820379 + -0.1699283460 + 0.2419332408 + -0.5693842744 + 0.3809402863 + -0.0509005860 + -0.3195299371 + 0.2450033083 + -0.6881207454 + -0.8486735075 + -0.0383464103 + -0.1580042408 + -1.0598843821 + 0.0896636809 + 0.2661767577 + -0.2897669226 + -0.2144316436 + 0.1205307345 + 0.1554714338 + -0.1294685727 + 0.0410005855 + 0.2362911839 + -0.0620288980 + -0.1236574218 + 0.1249156640 + 0.0873082854 + -0.0401618056 + -0.4994787936 + 0.0267338282 + -0.0899418116 + -0.4271800268 + 0.2635154558 + 0.0731832923 + 0.2886274228 + -0.0437853449 + 0.1787677007 + -0.0171380374 + -0.1112899052 + 0.3038369802 + -0.0817205026 + -0.0095382623 + -0.1220720316 + 0.2589435556 + -0.2030680526 + -0.2020604852 + -0.3015882723 + -0.1707734199 + -0.0757961807 + -0.1992853157 + 0.3505119707 + 0.2937797146 + -0.2947991766 + -0.0014137744 + -0.0270575820 + 0.0224056991 + 0.4988516595 + 0.0509372835 + 0.3886148856 + 0.0897632618 + -0.4172717224 + -0.0224095262 + -0.3181148229 + 0.0212696941 + 0.1398082255 + -0.5677611123 + 0.0666076916 + 0.1408657263 + 0.0735575976 + 0.2767049073 + 0.1533227974 + 0.0269227588 + -0.4126515198 + 0.5103129573 + -0.2220002025 + 0.1277492310 + 0.1045006380 + 0.0576107243 + -0.4426020074 + 0.0838515150 + 0.0482611677 + 0.3243013778 + 0.0554443380 + -0.0527342116 + 0.0031883450 + -0.1270008608 + -0.2233976246 + -0.0732867853 + -0.0890970991 + -0.0227081998 + -0.0941718404 + 0.2976930146 + -0.0201227617 + 0.0600696169 + -0.1542712563 + 0.3420112855 + -0.1802983341 + 0.0993293212 + -0.5728374334 + 0.1864728843 + 0.0124007740 + -0.0653208751 + -0.0033961798 + -0.3981860555 + -0.0253882845 + -0.1901014809 + 0.3088383516 + -0.1834589627 + -0.3833997940 + -0.5914079961 + -0.2640056460 + -0.4992611060 + -0.4885678564 + 0.4093021410 + 0.0618652105 + 0.1521068354 + 0.2299690673 + 0.1172588225 + -0.3373460916 + -0.6044889446 + -0.4717351388 + 0.3674388832 + -0.3930360651 + -0.0286695375 + -0.4724755039 + 0.4231393205 + 0.1311848768 + 0.1681488257 + -0.2085618018 + -0.4849586507 + 0.1143118823 + -0.4247204922 + -0.4072682319 + 0.5855916116 + 0.5416407431 + -0.0195630961 + -0.1518459199 + 0.0929829086 + 0.8554076118 + 0.2583610060 + 0.1440031429 + -0.2200038360 + 0.3950208008 + -0.3761302703 + 0.3181500109 + 0.2696218077 + -0.3156811584 + 0.1806718428 + 0.1632157395 + 0.0975116448 + -0.2027005838 + -0.2499136272 + -0.1968113183 + 0.5666785237 + 0.1549843179 + 0.0279142965 + -0.1353363026 + 0.1464201769 + 0.1018216269 + -0.0781537778 + -0.1320340451 + -0.3942709860 + -0.3265173645 + 0.1531853711 + 0.0414950786 + 0.3718941303 + 0.1202428584 + -0.3053600493 + -0.2108737950 + -0.0751710580 + 0.3972303721 + 0.1107016019 + -0.1567279593 + -0.2565062676 + 0.0523821239 + 0.3686184508 + 0.0395978724 + 0.1864239298 + -0.2246039140 + 0.0890340636 + -0.1151950654 + 0.2911913840 + 0.0135146218 + 0.0399531131 + 0.0902568487 + -0.0908864831 + 0.1047640895 + -0.1131962281 + 0.3749503273 + 0.0935726700 + 0.0874830974 + -0.3321998706 + -0.0138227712 + 0.3746202544 + 0.1272422144 + 0.3254984123 + -0.0372308677 + -0.3572912316 + -0.1822587331 + 0.3024593913 + 0.2003536008 + -0.2954639753 + 0.0810889121 + 0.2586842434 + 0.2492557233 + 0.2890528078 + -0.5174058589 + -0.1536976119 + -0.2130981386 + 0.1517804234 + -0.4902552207 + 0.3925147221 + 0.3840617904 + 0.3188175051 + 0.3536472368 + 0.1519024763 + -0.4917358155 + -0.2359673243 + 0.1886073083 + -0.4087816192 + -0.0226558749 + 0.8720805657 + -0.0534711043 + 0.5564792755 + 0.0414037115 + -0.4763775391 + -0.0449432241 + -0.0828476148 + -0.4551485958 + -0.0372914589 + -0.1125667847 + 0.1509109028 + -0.1062767388 + 0.4417036693 + -0.0721806534 + -0.0320727355 + 0.1615378732 + -0.2157308364 + 0.1700852195 + 0.1155103291 + 0.3222310508 + 0.0415721227 + 0.3815860088 + -0.3121082264 + 0.2048584192 + -0.2649013251 + 0.3058942559 + -0.1170540330 + 0.0226381637 + -0.3285015693 + -0.2181397094 + -0.2929517715 + -0.1126256593 + -0.4472115064 + 0.3528434383 + 0.0914102365 + 0.2910874102 + -0.5822567995 + 0.1813020922 + -0.0473589523 + -0.0330790858 + 0.0905491202 + 0.2601082165 + 0.1920474342 + 0.1181253334 + -0.2789879042 + -0.3018203952 + -0.0879444886 + 0.1626318290 + 0.0802089551 + -0.3184144165 + -0.0870315400 + -0.2260447658 + -0.0728367827 + 0.1864374255 + -0.0043729575 + -0.1212604989 + -0.0608293057 + -0.0778310890 + 0.1248131381 + 0.2727747293 + -0.5410695503 + -0.5274335698 + -0.2204169968 + 0.1257601861 + 0.0430535124 + -0.0099093966 + 0.2240910377 + 0.2784647627 + -0.1318794433 + -0.4262110764 + -0.2234978597 + 0.7115059777 + -0.4746276952 + 0.5521905576 + 0.7962782630 + 0.6864527100 + -0.3888853047 + 1.2694416475 + 0.0140735373 + -0.3957901961 + 0.3119853968 + 0.1695449479 + -0.7036670243 + -0.1572403042 + -0.0977096239 + 0.4003252664 + 0.5087052594 + -0.0532148106 + -0.2660649039 + -0.1538578578 + -0.4508543979 + 0.1856669628 + -0.0651344498 + -0.2274522853 + 0.0194155832 + -0.6747187234 + 0.1912563709 + 0.0856495164 + -0.1365482189 + 0.1995533527 + -0.2007585203 + 0.0573745978 + -0.0044025744 + -0.0619998516 + 0.0189434930 + -0.1434650908 + -0.3224351996 + 0.0977146556 + -0.5281380132 + 0.2690685132 + -0.0633260984 + -0.4578106754 + -0.1280745019 + -0.2586240621 + 0.4725509266 + 0.3417922834 + 0.2531490189 + -0.4019306249 + -0.0886946345 + 0.1660196296 + 0.6203989663 + -0.3013788417 + 0.4384556154 + -0.5504493306 + -0.3309773611 + -0.9087681573 + -0.0171342110 + 0.3769507031 + -0.8297269719 + -0.5172009099 + 1.2321857273 + 1.8165250188 + 1.1038401170 + -0.5543806780 + -2.1033156568 + 1.1342954460 + 2.8872010447 + -1.8235054825 + 1.0010508964 + -0.5134721546 + 2.3956965891 + 0.7732386535 + 1.9474866495 + -0.9920541670 + 1.5156936064 + 0.4182937699 + 0.1284911057 + 0.2857931772 + -1.0655586343 + 1.6630714961 + -0.5401286074 + -1.8593005739 + 0.7312669109 + 1.0096352378 + -1.2677360203 + -0.3219007866 + -1.8508070905 + 0.3669004115 + 0.0886317078 + -0.3024816482 + 0.2998736924 + -0.1908110287 + -0.4581909342 + -0.3167639628 + 0.5810192911 + 0.1827611630 + 0.1261667793 + -0.9162256858 + -0.4932102633 + 0.3603913844 + 0.7585267759 + 0.1246644575 + 0.6926254845 + -0.5225108033 + -0.4814664959 + 0.1780557591 + -0.4231400836 + 0.6551584915 + 0.3094483425 + -0.0492458940 + -0.0327956854 + -0.5026056661 + 0.6273493930 + -0.0847053394 + 0.6311235084 + -0.8218006216 + -0.3488791882 + 0.7564076550 + 0.7087779075 + 0.2651454847 + -0.3992234380 + -1.0507139524 + -0.4473594434 + 0.9072839831 + 0.4422338049 + 1.3137000785 + 0.2733157677 + -0.5754253994 + -1.0261957658 + -0.7660809396 + 0.2209798762 + -0.6841936242 + -0.0993080393 + -0.2034532950 + -0.7135343445 + -0.8772186160 + 0.2737023452 + -0.8779449395 + -0.7838375031 + 0.4329376213 + -0.1958715531 + 0.6828475953 + -0.1518884412 + 0.2703246088 + -0.2519308864 + -0.7291154708 + -0.3581718677 + 0.1347309672 + 1.0475161250 + 0.5344458038 + -0.7383988165 + -0.8911300428 + -0.5098273527 + 0.0963178904 + 0.1552602573 + 0.8892982633 + 0.6994377106 + 0.4518614392 + 0.0558244799 + 0.0100782693 + 0.1471820830 + 0.6163488601 + -0.1964419884 + -0.2768974562 + 0.0141162940 + -0.8871475460 + -0.2972578339 + 0.1521203590 + 0.4880392803 + 0.5024850279 + -0.1337899969 + 0.6141678558 + -0.7567125744 + -0.1996705007 + -0.7472128001 + 0.2262071604 + 0.7656004590 + -1.0798218517 + -0.3569182473 + -0.2104158175 + 0.7506707209 + 0.8871655710 + 0.6405303211 + -0.2706626554 + 0.3554596294 + 0.1312053912 + 0.2243711022 + 0.5504162137 + -0.1929890267 + 0.6071815561 + 0.4493375359 + 0.0603122692 + -0.6919275948 + -0.0208605429 + 0.2980417479 + -0.5811962141 + 0.1802855765 + -0.3402319103 + 0.6228578825 + 0.2960556945 + 0.8734761449 + -1.0847587307 + -0.7352441901 + 0.5919352899 + 1.1008992252 + -0.5918486642 + 0.6133440003 + -0.6961148891 + -0.0686251360 + 0.6128602049 + -1.0821541352 + 0.6073499290 + -0.5909227313 + -0.7866987320 + 0.1154974500 + 1.1078211813 + 0.8073692050 + 0.2025225626 + 0.2670806478 + -0.1039957960 + 0.3496907256 + -0.0508919793 + -1.0147972838 + 0.1782375123 + 0.3710387316 + 0.1960839750 + 0.8082897705 + -0.1826375587 + -0.4143866960 + 0.1566303102 + -1.5597010624 + -0.0202680224 + -0.1041540745 + 0.5050078814 + -0.1961508433 + -0.2442788470 + -0.6368322625 + 0.5632823449 + 0.9124119365 + -0.6665858381 + -0.2454621184 + 0.1236623757 + -0.0056486186 + 0.2768072687 + 0.1164576158 + -0.4938885415 + -0.0285255505 + 0.5311515737 + 0.0998518798 + 0.2036390406 + -0.2115959694 + 0.0560816446 + 1.0401980085 + 0.7839594754 + 1.1600408406 + 0.7838624162 + -0.3774656911 + -0.2518468063 + 0.4905187970 + 0.2964694532 + -0.6122837767 + -0.5532496720 + 0.6385417459 + -0.4428311433 + 0.2047193379 + -0.2741623634 + -0.2873752936 + 0.8734777140 + 0.3170251512 + 0.3316445819 + -0.1909362761 + -0.2139953512 + 0.2727096657 + -0.0724852429 + 0.3582137620 + 1.7977399456 + 0.1432348517 + -0.3700638038 + -0.1131882071 + 0.7512306579 + -0.2442140268 + 0.0910882978 + -0.3028214768 + -0.3974134423 + -0.2455675359 + -0.0224405604 + -0.0837671441 + -0.4956235708 + 0.1557905046 + 0.7495407606 + 1.0030791749 + -0.6047416951 + -0.2904348501 + -0.3029756160 + -0.1251983288 + -0.7774151796 + -0.4875755968 + 0.5406174772 + -0.2808059467 + 0.2461965044 + -0.6667891047 + 0.1772128388 + -0.6763929477 + -0.7031759565 + -0.7752011142 + 1.1532240581 + 0.4192303476 + -0.5260122720 + -1.0010130534 + 0.2974350793 + -0.4970948994 + 0.2074328692 + 0.2224272941 + -1.7392512603 + 1.0937684972 + 0.9733896235 + -0.7304890339 + -0.1780944542 + -0.5265675318 + 0.7532799445 + 0.0355767364 + -0.6044117672 + 0.1123978931 + -0.9405665968 + 0.3512827251 + 0.1197452512 + 0.3064911974 + -1.1592443371 + -0.0269834400 + 0.0127007173 + -0.0151721399 + 0.0560803095 + -0.0083609515 + 0.0463327175 + 0.0500507039 + -0.0714205670 + 0.0106361196 + 0.0583413559 + 0.0081077034 + 0.0538817171 + -0.0808442790 + 0.0097766997 + -0.0256810332 + -0.0152180452 diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/weights.013.data b/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/weights.013.data new file mode 100644 index 0000000000..7804268306 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/weights.013.data @@ -0,0 +1,586 @@ + 0.2622480046 + 0.3772968669 + -0.3177138957 + -0.1430940340 + 0.4475086935 + -0.2703904751 + -0.5455349587 + 0.2951479954 + -0.1188402626 + 0.4760003277 + 0.2109089488 + 0.0560611924 + 0.3276329271 + -0.3565069236 + 0.3165510609 + 0.0549922036 + 0.3877304914 + 0.2517946746 + 0.6019276502 + -0.1449039967 + 0.3731444205 + 0.5965636493 + 0.0225099311 + 0.2844682921 + 0.4984972929 + 0.1296931419 + 0.5401007247 + 0.1282119630 + 0.1291163261 + 0.0127311423 + 0.2793033871 + -0.6223884072 + -0.5331019529 + -0.5799893701 + -0.2273289954 + -0.2820728745 + -0.1735551678 + 0.0451502118 + 0.3856472174 + 0.1952310048 + -0.2132785610 + 0.3956457652 + 0.5116581693 + 0.0906223580 + 0.4814588614 + 0.3532274801 + -0.1605286046 + 0.4746540441 + 0.1146404215 + 0.3797968601 + 0.1077361287 + 0.4315341075 + -0.5082402702 + -0.3222120690 + -0.4820963490 + -0.2713238810 + -0.2741629823 + 0.4197043006 + 0.2122642481 + -0.3581591548 + -0.0854106415 + 0.1085467479 + -0.3008488363 + -0.3624053704 + 0.4780253639 + 0.4808070859 + 0.1776292786 + -0.5409607279 + 0.1977919403 + 0.3491452385 + 0.4805138299 + -0.3732921053 + 0.3694664990 + -0.3980377720 + 0.4892839947 + 0.0129908239 + 0.0435532328 + -0.1719491062 + -0.2150029401 + -0.1586079745 + -0.2766061215 + 0.2809435471 + -0.4165977887 + -0.6451366857 + -0.5507396693 + 0.4514832691 + -0.1693414265 + -0.1239218398 + 0.5207181552 + 0.5116133883 + 0.4919066413 + 0.1043499157 + 0.1868601736 + 0.4252331403 + 0.5508182135 + 0.1926470600 + 0.0455469025 + 0.1297416379 + 0.2159839468 + 0.1235535873 + -0.4608004307 + -0.0956756392 + 0.3406294941 + 0.4666495129 + 0.3569736565 + 0.1447886663 + 0.1831929092 + -0.2136338863 + 0.0937218874 + -0.3343830236 + 0.5251748237 + 0.1840466021 + 0.5026380464 + 0.1663494808 + -0.2189801806 + 0.1910548069 + 0.2872028315 + 0.0680300930 + -0.2257359897 + -0.6217430977 + -0.0268087452 + 0.1828876922 + -0.1634657422 + -0.4074805568 + 0.5139859620 + 0.4870668707 + 0.1894748153 + -0.3578186784 + -0.0451701731 + 0.3960327136 + 0.4607574656 + 0.0942108651 + -0.3377216425 + 0.3720752317 + -0.0845832137 + -0.4536153644 + -0.3701135894 + 0.3388183889 + 0.4792513642 + -0.4372520152 + -0.4350021862 + -0.2634508506 + 0.0999633944 + 0.2398628561 + -0.0918610498 + -0.4663278475 + 0.3194627863 + 0.0604846167 + -0.1045157232 + 0.3542595301 + -0.4892622833 + 0.1201423107 + -0.5223148094 + -0.6636751127 + 0.4785829886 + -0.3137820551 + -0.3181368939 + 0.3568005049 + -0.2745825638 + 0.3717323002 + 0.0748894727 + 0.4263634474 + 0.4426994167 + 0.1538354053 + 0.0098799571 + 0.5999410954 + -0.1103993046 + 0.4247387483 + -0.0101057594 + 0.3434165885 + 0.0081984820 + -0.1790544047 + -0.2289130395 + -0.4329952942 + 0.1216132628 + -0.4337639727 + 0.6387716255 + -0.5077872815 + 0.2778038931 + 0.1728639016 + -0.2694527960 + 0.3036243033 + -0.3227313764 + -0.0293019565 + -0.0951837529 + 0.6016891950 + 0.0377479657 + 0.6084847971 + 0.5439562063 + -0.4161928146 + -0.1379927590 + -0.1665278732 + -0.5316319141 + -0.5337374104 + 0.0970823560 + -0.2263712111 + 0.0415346621 + 0.3797144902 + 0.1813201489 + 0.1849676570 + 0.1037173826 + -0.4111664803 + -0.0432624940 + -0.0868173298 + 0.3767478948 + 0.2666773669 + 0.0196158316 + -0.3837298256 + 0.2405432062 + 0.2022932441 + -0.0063931576 + 0.2132609742 + 0.0750917882 + -0.1899834322 + -0.3576215470 + -0.0249872943 + 0.5045637168 + -0.0733883982 + 0.5582868122 + -0.2429722068 + 0.3822516881 + -0.1410411122 + 0.2101018049 + -0.4918425029 + 0.2786833105 + -0.0408499835 + 0.4822981527 + 0.5212516797 + -0.2385250193 + -0.3164622493 + 0.2577011088 + -0.1839966042 + 0.1244947952 + 0.2417355502 + 0.4811553744 + 0.3987491458 + 0.5194305026 + -0.3713005327 + 0.5129513861 + 0.1212042148 + 0.6443489141 + -0.2554725041 + -0.4081784763 + 0.0893992717 + 0.4487877721 + 0.2077775486 + 0.6089556950 + -0.1849349884 + 0.3778414323 + -0.3603099995 + -0.1300642925 + -0.5098766053 + 0.0066286262 + -0.5408234897 + 0.5584795942 + 0.5901869650 + -0.5519584702 + -0.1119500883 + 0.5166948461 + -0.4247041502 + -0.3201710783 + 0.2663981873 + 0.0024264075 + -0.6467478846 + 0.1345606603 + -0.4826750017 + 0.5989795241 + -0.4284541003 + 0.1890081498 + -0.2398065727 + -0.4270950433 + 0.3784024939 + -0.2331554578 + -0.2240256211 + 0.0669845342 + -0.2413902745 + -0.2552012063 + -0.4060716717 + 0.1094886253 + -0.0816695371 + -0.0179931873 + 0.0696451016 + -0.3036118204 + -0.0253321483 + 0.3618547577 + 0.0456625413 + 0.5678940929 + 0.2721131777 + -0.3090744803 + -0.3974677657 + -0.4243116366 + 0.5321046427 + 0.6528719280 + 0.5704290665 + 0.1090018008 + 0.3139504750 + -0.4190118278 + 0.4199826164 + -0.4480492760 + 0.2373026642 + 0.4099243111 + 0.6004723083 + 0.2962801296 + 0.1064073214 + -0.0263980299 + 0.0559722657 + -0.4666146293 + -0.1345294481 + 0.9083498839 + 0.2248065042 + -0.5518906589 + -0.2911164014 + -0.0607086474 + 0.0581140725 + -0.3638806745 + -0.8264081866 + 0.9655287544 + 0.6092545165 + -0.4086593662 + -0.5444106253 + 0.0878524750 + 0.6275480915 + 0.2587571399 + -0.5463010181 + -0.3569649320 + -0.5516856132 + 0.0447336300 + -0.9829737225 + 0.8340137909 + -0.1689734960 + 0.5396367055 + 0.2695417098 + 0.5340324152 + 0.4445621923 + -0.2696015698 + 0.0853600543 + -0.1683563317 + 0.5261911992 + 0.6689251378 + -0.6160961866 + 0.4205774957 + 0.3837924675 + -0.4680022327 + -0.5944040627 + -0.0766765071 + 0.4002416703 + 0.2725457385 + 0.6535719312 + -0.3480021574 + 0.0754845557 + -0.6212154511 + -0.5319384829 + -0.3953602042 + 0.4714597963 + -0.6166811081 + -0.5974248457 + -0.3171907742 + 0.3838692397 + -0.2143347582 + 0.1135634940 + 0.3300025601 + -0.7163381327 + 0.0016326761 + -0.5460755970 + -0.1181646866 + 0.3452516186 + -0.5706538153 + -0.4727689119 + -0.4279990639 + -0.0892365832 + -0.4648472689 + -0.1317020681 + -0.5582734445 + 0.1178104828 + 0.3226527633 + 0.1638471227 + 0.4061841257 + 0.2128928219 + -0.5191354461 + 0.6122706159 + 0.6534559897 + 0.3008279223 + 0.0894666941 + 0.0037225119 + 0.0379642960 + -0.2374559938 + 0.5842311911 + -0.3403186744 + -0.0224119363 + 0.5836905449 + -0.6217506908 + 0.1195052308 + 0.2558584638 + -0.0270678412 + 0.3745881482 + -0.3362246813 + 0.0617936488 + -0.4861024946 + 0.6974048797 + 0.1581128074 + -0.2450797614 + -0.1789355827 + -0.0333730699 + 0.2767995486 + -0.4494824037 + 0.4359639490 + 0.3207480583 + 0.3830396744 + 0.6033288962 + -0.4830848079 + 0.2367302395 + -0.6643392709 + 0.5732467474 + 0.5476265532 + -0.4468638546 + -0.4207129328 + -0.6439377306 + -0.4223232436 + 0.3477358520 + 0.6845914303 + 0.5072344082 + -0.7689279425 + -0.0115648393 + -0.5863598712 + -0.0150387224 + 0.0651878722 + 0.0532211980 + -0.4906931324 + 0.1047687924 + -0.3884660836 + 0.0459869334 + 0.1521486840 + 0.7606120240 + -0.7711249966 + 0.1518266459 + 0.5121125418 + -0.6824763050 + -0.2695367961 + -0.1973850670 + -0.4266307448 + 0.0448638871 + -0.1606991044 + -0.0725613310 + 0.0939706235 + 0.1629995571 + -0.4517864775 + 0.7138160373 + 0.5202891125 + -0.1034995972 + 0.8583933444 + 0.5284118005 + -0.6807668334 + 0.6226479702 + -0.0422848215 + 0.5457326873 + 0.6350364608 + -0.8869089720 + -0.4863861656 + 0.4687097762 + -0.2635101836 + -0.0817178656 + -0.1139865794 + 0.2636787139 + -0.4625299507 + 0.5691835082 + 0.2842881988 + -0.2863314701 + 0.2093336990 + -0.2398855572 + 0.4608953915 + 0.5171168410 + -0.5934956139 + 0.2633299942 + 0.1401480238 + -0.4063225847 + -0.3053448752 + -0.5567382645 + 0.0644814419 + -0.6077125443 + -0.1885061579 + -0.1261426227 + 0.3928764738 + 0.7887048478 + 0.5705094562 + -0.2378696627 + -0.4814382410 + -0.0992002242 + 0.0335077016 + 0.4322699114 + -0.5199179265 + -0.5153168260 + -0.4709851888 + 0.3616401997 + -0.1739346615 + -0.4253127383 + 0.2879467100 + -0.0309020820 + 0.2178190125 + -0.4495708125 + -0.5148377803 + -0.4007097981 + 0.3410576437 + 0.6192216669 + 0.3961265535 + 0.1259752344 + -0.6692020679 + 0.1012739660 + 0.1529106869 + -0.3438203869 + -0.5019294887 + -0.0555910399 + -0.3030253250 + 0.5529737685 + 0.0535190918 + 0.1298603819 + 0.6046444090 + 0.2878135862 + 0.6903958330 + 0.5617690202 + -0.6142754639 + -0.7112343678 + -0.4487288800 + -0.6209940475 + -0.5870706738 + -0.0530329056 + 0.6928212995 + -0.2924977337 + 0.4422978375 + 0.3819743958 + 0.4780324522 + 0.1921009524 + 0.5790474320 + -0.5078503124 + -0.1372888534 + 0.4200662332 + -0.6930072650 + 0.6732913696 + 0.3177341948 + -0.3431594918 + -0.5633849879 + 0.4420470776 + 0.2541076124 + 0.5611278535 + 0.5799387547 + -0.7674554000 + 0.5718980283 + 0.5239956022 + -0.0396365486 + 0.4928499148 + -0.5141395602 + -0.3074561300 + -0.0273110113 + 0.3529055153 + 0.6685223219 + 0.4661358014 + -1.4521894724 + -1.4043335901 + -1.5500282421 + -1.5654023502 + 1.2205875208 + -1.4094775463 + 0.7548527845 + -0.8811973379 + -0.6024502276 + -0.5295789015 + 1.5880081349 + 1.6530435976 + 1.0752995421 + 0.9089455472 + -0.3150980581 + -0.0007872718 + 0.0594941697 + 0.0166159113 + -0.0282817643 + -0.0087149882 + 0.0031791449 + 0.0108010753 + -0.0341342425 + -0.0150019107 + -0.0017539250 + 0.0047034281 + -0.0615587714 + 0.0306367974 + -0.0103952892 + -0.0123639406 + 0.0500429123 diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/weights.079.data b/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/weights.079.data new file mode 100644 index 0000000000..308b87d317 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/weights.079.data @@ -0,0 +1,691 @@ + 0.4948617706 + -0.7510282575 + -0.1163830414 + 0.1642897733 + 0.1199996163 + 0.4203353645 + 0.0298248089 + -0.0002499647 + 0.7998311191 + -0.8743385941 + 0.2665277495 + 0.2984817922 + -0.2861621701 + 0.1429384090 + -0.0548640686 + 0.1916042816 + 0.0671843203 + 0.5744511151 + -0.1108933228 + -0.2764783107 + -0.1898879322 + -0.6822578224 + -0.2552146640 + 0.2041003177 + -0.1658805245 + -0.3129704355 + -0.8871519823 + -0.0237614185 + 0.0235550854 + -0.0763295509 + -0.1376639296 + 0.0457711030 + -0.5401883376 + 0.5222926708 + -0.4462901518 + -0.0950605935 + -0.3845720263 + -0.1374206993 + 0.4237355466 + 0.4660265125 + -0.0502534413 + 0.2889988181 + 0.3657707878 + 0.1845379847 + 0.5710085740 + -0.0847955730 + -0.1957993564 + 0.2176412516 + 0.4781811672 + 0.2547577233 + -0.1747616012 + -0.1878017403 + -0.4061069868 + -0.0635425244 + 0.3023690608 + -0.3202983021 + -0.2000864918 + -0.1909768776 + -0.1046435155 + 0.0387912717 + -0.3478447487 + 0.3215353497 + -0.2162057760 + 0.2508588272 + -0.3443057558 + 0.4141603903 + -0.4258174666 + -0.4506948361 + 0.1226920397 + -0.3044614852 + 0.1384014928 + -0.2420432787 + 0.1507450316 + -0.3894869280 + 0.5097159912 + -0.2449717538 + -0.3244496693 + 0.2126182272 + -0.5033101884 + -0.1429630094 + -0.4000613488 + 0.2605042768 + -0.2853163988 + -0.0966094812 + 0.4581910682 + -0.3048708785 + -0.0567194705 + -0.3552161695 + 0.4562455269 + -0.1162786364 + 0.2079709927 + -0.2133097319 + 0.1046360361 + 0.3875179273 + 0.1300516241 + -0.1101777217 + 0.0251852076 + 0.1843654168 + -0.1950431016 + -0.4250156932 + 0.1040322275 + -0.4331866397 + -0.6584255532 + 0.2623507861 + 0.3399487696 + 0.3247172651 + -0.0524347619 + -0.4441698849 + 0.0432900910 + -0.1282312298 + -0.2601375399 + 0.4099201016 + -0.0164215644 + -0.4383337911 + 0.4335362099 + -0.0710817800 + 0.8109134279 + -0.2282004694 + 0.0696160687 + -0.0016546035 + -0.4046695904 + -0.4556865934 + -0.0272393654 + 0.0962059550 + 0.4621775574 + -0.3300805812 + -0.0965967693 + -0.1952726645 + 0.1362048331 + 0.1725540807 + -0.1435400963 + -0.0410001530 + -0.1595844843 + -0.1150086851 + -0.3232686542 + 0.3612862937 + -0.0882570794 + -0.0806301094 + -0.7223578841 + 0.1739221839 + 0.3554303322 + 0.3995192940 + 0.1271987138 + -0.4189461636 + 0.5108524790 + 0.3150409181 + 0.3255763719 + 0.4124680771 + -0.0443346626 + 0.4494451442 + 0.2697213027 + 0.1372300288 + -0.5264505452 + -0.1068236364 + -0.3466572680 + -0.1341806166 + 0.0379958871 + -0.2353618590 + 0.5326108994 + 0.4137029720 + 0.3713091283 + 0.2007999088 + 0.0198277304 + -0.1242285519 + -0.0449343046 + -0.4741509307 + -0.0497817649 + -0.2198209601 + -0.3357273714 + 0.4955444031 + 0.1641262602 + 0.3563405832 + -0.3071657926 + 0.3242542335 + -0.3720489238 + 0.4431768402 + -0.2597638823 + -0.1203109170 + -0.4761327840 + 0.5377009485 + -0.2994480182 + 0.3100588427 + 0.4836036311 + 0.1261727685 + 0.4041482958 + 0.0947416440 + 0.0024202309 + 0.0148660919 + -0.2677385742 + 0.3658830591 + 0.0838490892 + 0.3812596128 + 0.0865267508 + -0.3797166325 + 0.4300059240 + -0.2554105438 + 0.3895450727 + 0.2695683789 + -0.1964006911 + 0.0724693346 + 0.0958422727 + 0.1208558030 + 0.1734458566 + 0.0084705768 + 0.6768486119 + -0.2341226464 + -0.4338680623 + 0.0763990079 + 0.1707876728 + -0.1701890146 + 0.3168759723 + -0.2442435135 + -0.3429254282 + 0.1925882861 + -0.3472558182 + 0.3069695070 + 0.4525771361 + 0.0853178786 + 0.2761169679 + 0.0585775916 + 0.6475806081 + 0.0102035429 + -0.4500125658 + 0.0437904337 + -0.2952499767 + -0.2220000236 + -0.2244547951 + -0.3688547491 + -0.5636078684 + -0.2157263338 + 0.2719545463 + 0.1878304295 + -0.1748849399 + 0.0050318247 + 0.5853416379 + 0.3518536864 + -0.3578397200 + -0.3430944265 + -0.3805568595 + 0.2530950905 + 0.3564345449 + 0.2048483370 + 0.0064741164 + 0.1746328321 + -0.3458152640 + 0.1922570929 + 0.0413620234 + -0.3614034123 + 0.2241440001 + -0.1210831745 + -0.0327662233 + -0.2847513562 + 0.1604277842 + -0.5167377493 + 0.0153296961 + 0.3148988529 + 0.5736628783 + -0.6814911230 + 0.1129802678 + -0.1117165151 + 0.5929663393 + -0.2457250673 + 0.3709525969 + 0.1125462618 + 0.2142113009 + 0.3541658568 + -0.8143834164 + -0.1478121739 + 0.2928016052 + -0.3056777510 + -0.3665154810 + -0.1455677049 + 0.1549459857 + -0.3842639079 + -0.6501893859 + -0.1026434422 + -0.4039354690 + 0.4931028404 + -0.3567348638 + -0.3315403863 + -0.3972839952 + -0.0466044643 + 0.2614458440 + 0.2600058933 + -0.0220355235 + -0.2713816887 + -0.3260867296 + -0.0301549900 + 0.2226030988 + 0.5344799567 + -0.4964287849 + -0.2044439641 + -0.0586322756 + -0.0503612916 + 0.1699311537 + -0.1587635965 + 0.1906723108 + 0.2421899187 + 0.0249258324 + -0.3045652825 + -0.6611227012 + -0.2068448444 + 0.1915284662 + 0.1873516682 + 0.1898609864 + -0.2978556022 + -0.3669748633 + 0.1489500515 + -0.1152939101 + -0.1346332550 + -0.3254886756 + 0.1128864540 + 0.4481121204 + 0.1536953244 + 0.4977471239 + -0.5322665905 + -0.1145737438 + -0.0821494710 + 0.3732942535 + -0.0517854969 + 0.1138839007 + 0.5881244783 + 0.2703349492 + 0.3900053444 + -0.3475096729 + -0.0115557910 + -0.0080436010 + 0.5370866935 + -0.4671122923 + 0.2109121668 + 0.0704988328 + 0.4644701987 + -0.6737160487 + -0.3054464097 + 0.2298717122 + 0.1555919303 + 0.4432999790 + -0.2935710551 + 0.0112103223 + -0.1196734729 + 0.0970124908 + 0.0266565940 + -0.3854612976 + 0.0110600769 + 0.1655759780 + 0.3444160909 + -0.0993138720 + 0.2681487064 + 0.4176000898 + 0.1149060968 + -0.3582170638 + 0.0362523548 + 0.1836024085 + 0.2282003809 + 0.2686254009 + 0.3199361062 + -0.4172915297 + -0.1360069872 + 0.4036898497 + -0.2888257880 + -0.1427697599 + 0.2819589753 + 0.2923216674 + 0.0375401146 + 0.0103240958 + -0.1912016921 + 0.6538776096 + -0.0606247324 + 0.6957203992 + 0.5099985510 + 0.2541180005 + 0.7898579597 + 0.4571119032 + -0.0387714618 + -0.3829157719 + -0.3273192954 + -0.2361374555 + -0.6939214053 + -0.5336046465 + -0.0451935181 + 0.3148620011 + -0.3004277106 + 0.3825214305 + 0.2482813358 + -0.0665499276 + 0.3483600918 + -0.5050924579 + 0.3301376855 + 0.2591564608 + 0.0951636290 + -0.1805345574 + -0.5423749822 + -0.5426949749 + 0.0791892713 + -0.4277600883 + -0.0895485739 + 0.2805165434 + -0.2743837154 + -0.2289416461 + 0.2602425305 + -0.1232328751 + -0.0139457721 + -0.3215028972 + -0.3502197000 + -0.6766170218 + -0.0880278905 + -0.5911728749 + 1.5575348257 + 0.0375622704 + -0.0731888184 + -0.7635803446 + -0.1439026184 + -0.7850626229 + 0.6766854834 + -0.9778136888 + -0.8363129873 + 0.1560131941 + -0.1990472401 + -0.6164008721 + -0.1396620572 + -1.3417724941 + -0.3514734068 + -0.1032392252 + 0.7760616881 + -0.7327837756 + 0.0599402128 + -1.1260825498 + -0.2346102103 + 0.9493653085 + 0.2060913457 + -1.3368573053 + 0.4945503632 + -1.4078752313 + 1.0114454980 + 1.4271996533 + -0.5071056721 + -0.0032065961 + -0.2953995722 + -0.4111449166 + 0.4778621485 + 0.2890967826 + -0.3692364154 + 0.3673291128 + 0.1184820663 + -0.0518338315 + -0.3608413433 + -0.1429997567 + 0.2769671617 + -0.8126036773 + -0.3652237192 + -0.0200406362 + 0.2102048105 + 0.7731598999 + 0.7017409617 + 0.0505362671 + 0.1002774211 + -0.2316125682 + -0.3301795833 + -0.4666127512 + -0.0478112985 + 0.4810601517 + -0.0284861260 + -0.7269611754 + 0.2312601048 + 0.2367062398 + 0.2166270103 + 1.5081273915 + -0.7343356359 + -0.5646058961 + 0.2418325337 + 0.0674370382 + -0.2607249716 + -0.1688206690 + 0.5581328667 + 0.6725284394 + -0.8501187133 + 0.5328953209 + 1.0135782625 + 0.5564050702 + -0.3897593006 + 0.2751351831 + 0.1339706582 + 0.5198642319 + -0.6070585023 + 0.5855087648 + -0.6159522365 + 0.8077885931 + -0.4014867657 + -0.7615786903 + 0.0203988430 + -0.0308768518 + -0.8214323295 + -0.3308472730 + 0.7663864305 + 0.6771834072 + -0.7278888470 + -0.4198908231 + 0.2903504753 + 0.1644594143 + -0.2772005848 + -0.5200989136 + 0.3751080417 + -0.1566364362 + 0.0965842067 + -0.2969389180 + -0.1730192113 + -0.2209597653 + -0.1738357819 + 0.5529669871 + -0.1911693719 + -0.6199186476 + -1.1283174184 + 0.4959479655 + -0.4547092865 + 0.7475854695 + -0.1115306685 + 0.4751948720 + -0.7046333616 + 0.6478448253 + 0.0257260564 + -0.0480342984 + 0.7822285362 + -0.2440015018 + 0.5837054956 + 0.1521629454 + -0.0489170751 + 0.0734859588 + 0.4993065938 + -0.2006720868 + -0.4011251454 + 0.5690789461 + -0.7504688133 + -0.4374087287 + 0.7346671258 + 0.2395949856 + -0.8649277799 + -0.2406877847 + -0.2592835746 + -0.2622597810 + -0.7650728794 + -0.4037077242 + -0.9651518818 + 0.8389453468 + 0.2682715053 + -0.3153905016 + -0.4344197070 + -0.7440861486 + 0.0161081398 + 0.2881273370 + 0.4059836898 + -0.1553403048 + 0.3236551303 + -0.9169864884 + -0.2111054297 + -0.6809172465 + -0.5476680488 + 0.4481210778 + -0.6565401615 + -1.1955780247 + 0.5085979056 + -0.4321217641 + -0.4558213366 + 0.3315128521 + 0.1637687437 + 0.7416984317 + 0.0803069698 + 0.5723899622 + 0.1275922274 + -0.8999214453 + 0.0980819284 + 0.5140452188 + -0.6148781314 + 0.6227778763 + 1.0305756672 + -0.5536866536 + 0.4135152613 + -0.1552092432 + -0.8644499445 + 0.0239824124 + 0.5282145283 + -1.0052686836 + -0.3700371891 + -1.2456833202 + 0.7713001263 + -0.5705515214 + 0.2514131272 + -0.6490792577 + -0.5614310162 + -0.4033243361 + -0.4576679068 + 0.8979990892 + -0.3914761433 + 0.7200415386 + -0.5415022471 + 0.1948864745 + -0.2227835166 + -0.0249555558 + -0.6699653561 + 0.1829766881 + 0.5760922830 + -0.6514480319 + -0.9313973495 + 0.0467228575 + 0.4520339581 + -0.1311357715 + 0.9034333838 + 0.0329172212 + 0.1628939917 + 0.3111196206 + -0.8195156076 + 0.1966745023 + 0.2748732046 + -0.6057738809 + -0.4197968590 + -0.3340765010 + -0.3628214704 + -0.3181833352 + -0.7887555463 + -0.1836892039 + -0.4812415929 + 0.2243662222 + -0.2456064856 + -0.5443119557 + 0.4883663523 + -0.2693401163 + 0.4412653956 + 0.0613526185 + 0.1179101672 + -0.4081704741 + 0.1284987750 + 0.4579303498 + -0.8141145160 + 0.4285669810 + 0.3769689757 + -0.6773833986 + -0.7798666883 + -0.5704584424 + 0.0443942701 + 0.8225793563 + 0.8592855966 + 0.1024153137 + -0.6873279686 + -0.3912555071 + -0.4357374664 + 0.1176526149 + 0.2340636685 + -0.1877791037 + 0.3525548833 + 0.0582883678 + -0.1154519814 + -0.1183320677 + 0.3603069583 + -0.3169581666 + 0.5543500544 + -0.1917497395 + -0.5045539801 + -0.3426825617 + 0.0914117020 + 0.0500879092 + 0.8386396097 + 0.4387143533 + 0.7884045949 + -1.3003360796 + -1.0562625592 + 0.5405341678 + 1.2351222313 + 0.2500792492 + -0.7315061803 + 1.2412182207 + 1.4049004769 + -1.5266637672 + -1.2183972770 + -1.2757726683 + -0.7264571618 + -1.1690389675 + 0.0498573091 + -0.1323210289 + -0.1290652312 + -0.1143207110 + 0.0245430284 + 0.1584203165 + 0.0091087634 + -0.1893532641 + -0.2115236827 + -0.0720171815 + 0.0738951532 + -0.0050945213 + -0.0819934729 + -0.1066408236 + -0.2004344614 + 0.1683571949 diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/weightse.008.data b/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/weightse.008.data new file mode 100644 index 0000000000..89cda5c4ca --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/weightse.008.data @@ -0,0 +1,1066 @@ + -0.1786159882 + 0.0895403578 + -0.0101191249 + 0.0891244528 + -0.0561284490 + -0.0392601377 + 0.1463304272 + 0.1781614465 + 0.0349586125 + -0.0066972090 + 0.0827138435 + 0.0626329624 + 0.1776252515 + 0.0695723538 + -0.1698986001 + -0.1254399146 + 0.1050047371 + 0.0369243333 + 0.0245560528 + -0.0144859988 + -0.0223032418 + 0.0179282309 + 0.0375269128 + 0.0346246393 + 0.0696802440 + 0.0432164023 + 0.0019890885 + 0.0264493912 + 0.0343384178 + 0.0361898363 + -0.1090771638 + -0.0072715257 + 0.1063755086 + -0.2283523029 + -0.0629366832 + 0.0533389180 + 0.0122095634 + -0.0198547205 + 0.0196343992 + -0.0405042792 + 0.0571488731 + 0.1122620096 + 0.0238847186 + -0.0655674416 + -0.0601273205 + 0.0092329467 + 0.3358469770 + -0.2205097152 + -0.4076075749 + -0.1853732706 + 0.2358094354 + -0.5868170775 + 0.2046050932 + -0.0064476579 + 0.2364960618 + -0.3345997785 + -0.2104499946 + 0.1531395623 + -0.4344525010 + -0.4793100292 + -0.1764427401 + 0.0918861005 + -0.0166615020 + 0.0801543724 + -0.0626904950 + -0.0401202492 + 0.1434759459 + 0.1836934198 + 0.0393452644 + -0.0101642075 + 0.0772835089 + 0.0659507048 + 0.1768175377 + 0.0646395571 + -0.1534280610 + -0.1801933545 + 0.0928365721 + -0.0202795923 + 0.0696100589 + -0.0642239489 + -0.0438432071 + 0.1404249540 + 0.1922167395 + 0.0477161829 + -0.0132306515 + 0.0704195294 + 0.0688727364 + 0.1734844162 + 0.0564570663 + -0.1375115994 + -0.1810754616 + 0.0976403550 + -0.0234629932 + 0.0603639783 + -0.0692090838 + -0.0450225279 + 0.1368501921 + 0.1957257710 + 0.0550884232 + -0.0154274261 + 0.0658977974 + 0.0743012695 + 0.1697901819 + 0.0520466082 + -0.1197399865 + -0.1089832309 + -0.0053830415 + 0.0942790010 + -0.2090819712 + -0.0814721373 + 0.0379047514 + 0.0094825297 + -0.0101866510 + 0.0130186902 + -0.0596624440 + 0.0551862969 + 0.1068940297 + 0.0426121294 + -0.0445407147 + -0.0445858364 + -0.1806308831 + 0.0975695131 + -0.0299937947 + 0.0502142463 + -0.0742325382 + -0.0473322061 + 0.1331120390 + 0.2040078714 + 0.0587290842 + -0.0183106898 + 0.0615296954 + 0.0756430525 + 0.1627925241 + 0.0473592944 + -0.1059293279 + -0.1189596548 + 0.1099389800 + 0.0342974258 + -0.0212189120 + -0.0045521541 + -0.0190960718 + 0.0108242975 + 0.0425910181 + 0.0578818973 + 0.0682901002 + 0.0267887880 + 0.0125679998 + -0.0148790036 + 0.0014534181 + 0.0435738344 + 0.0160981976 + 0.3549796225 + -0.2015550661 + -0.3028812179 + -0.1770482360 + 0.1932228985 + -0.5046818191 + 0.2238231439 + 0.0116787710 + 0.1439643700 + -0.3552811968 + -0.2064630189 + 0.2122391716 + -0.3543003210 + -0.3412760399 + -0.1827006014 + 0.1022740952 + -0.0328423728 + 0.0393657020 + -0.0792937996 + -0.0485485713 + 0.1301975356 + 0.2099809305 + 0.0653910349 + -0.0206411516 + 0.0551840452 + 0.0789238135 + 0.1592475941 + 0.0412699109 + -0.0900727611 + -0.1105997719 + -0.0063521052 + 0.0881817354 + -0.1954803204 + -0.0930656990 + 0.0252652916 + 0.0068511005 + -0.0049427064 + 0.0097332659 + -0.0721854322 + 0.0519364194 + 0.1041686207 + 0.0540775160 + -0.0324236679 + -0.0299501996 + -0.1134081795 + 0.1099937992 + 0.0309713689 + -0.0497517580 + 0.0048131022 + -0.0172572471 + 0.0084856421 + 0.0444292743 + 0.0745444588 + 0.0654410882 + 0.0156019869 + 0.0140682286 + -0.0434297227 + -0.0181707651 + 0.0450694061 + -0.1115898825 + -0.0051566606 + 0.0813897725 + -0.1777844229 + -0.1080608745 + 0.0089653540 + 0.0049173329 + 0.0071098862 + 0.0058817237 + -0.0865521551 + 0.0534613994 + 0.1003790557 + 0.0695100174 + -0.0141220605 + -0.0067876768 + 0.0152318560 + 0.3672036147 + -0.1781106478 + -0.2104002829 + -0.1688060835 + 0.1461859904 + -0.4433757669 + 0.2461300699 + 0.0293929734 + 0.0670989250 + -0.3744344102 + -0.1872968495 + 0.2624042378 + -0.2853474479 + -0.2046821690 + -0.1101860184 + 0.1114495544 + 0.0227221322 + -0.0783836769 + 0.0128490460 + -0.0121968649 + 0.0064902394 + 0.0435610369 + 0.0887451567 + 0.0610799091 + 0.0018725581 + 0.0203203270 + -0.0678032202 + -0.0371049206 + 0.0389251739 + -0.1127103923 + -0.0034591085 + 0.0723335594 + -0.1634427048 + -0.1279629429 + -0.0059325147 + -0.0011599388 + 0.0166990722 + 0.0015006579 + -0.1028612574 + 0.0514077304 + 0.0964011814 + 0.0851795491 + 0.0005753033 + 0.0160227485 + 0.0112369952 + 0.3814011405 + -0.1409258269 + -0.1156790942 + -0.1636693858 + 0.0967018476 + -0.3855885989 + 0.2729473508 + 0.0505612176 + -0.0108500611 + -0.3920330455 + -0.1606818116 + 0.3105901326 + -0.2090963987 + -0.0546653607 + -0.0993330038 + 0.1106271627 + 0.0146420752 + -0.1159678100 + 0.0298609908 + -0.0034151495 + 0.0087676781 + 0.0367852764 + 0.1067764211 + 0.0542281995 + -0.0110125711 + 0.0224270572 + -0.1029507557 + -0.0558916602 + 0.0207909673 + -0.1124779961 + 0.0014269398 + 0.0690628517 + -0.1492802503 + -0.1449026996 + -0.0191726705 + -0.0045378422 + 0.0306770484 + -0.0020332194 + -0.1150582627 + 0.0504285514 + 0.0952189045 + 0.0987337490 + 0.0119614131 + 0.0416178775 + -0.0891118991 + 0.1072771430 + 0.0026576400 + -0.1439756820 + 0.0452948022 + 0.0043398372 + 0.0137164081 + 0.0294144297 + 0.1243134852 + 0.0512923021 + -0.0259877455 + 0.0204176073 + -0.1306478376 + -0.0738432355 + -0.0053180803 + 0.0050480334 + 0.3915808008 + -0.0959478255 + -0.0398954980 + -0.1598231725 + 0.0485557773 + -0.3440299217 + 0.2962012193 + 0.0676851123 + -0.0633137643 + -0.4026255134 + -0.1287792691 + 0.3463508662 + -0.1424928075 + 0.0802213543 + -0.0068109062 + 0.3958786025 + -0.0374420160 + 0.0418124196 + -0.1554313838 + 0.0028299293 + -0.3084851286 + 0.3202609913 + 0.0794447471 + -0.1041195444 + -0.4068308569 + -0.0939395829 + 0.3774051997 + -0.0748442022 + 0.2095715502 + -0.0714376806 + 0.1246652050 + -0.1944120288 + -0.0693325134 + 0.0541257043 + 0.0147504500 + 0.0099006849 + 0.4060133514 + 0.1094615910 + -0.0586819030 + -0.1093396705 + 0.1277359392 + -0.0292013382 + -0.0519907330 + 0.0513270287 + -0.0914119980 + 0.2744199102 + -0.2507509177 + -0.1491416106 + -0.0344821490 + 0.1486397325 + -0.0183364345 + 0.1390812188 + 0.0785307297 + 0.1183689885 + -0.1341836493 + -0.0176953002 + 0.0279472184 + -0.0561425188 + -0.1760683467 + -0.1207718310 + -0.0740671734 + 0.0562894254 + -0.0822033848 + -0.0749622045 + -0.0016756186 + 0.0584472010 + -0.0010753910 + -0.0025793714 + -0.1016382812 + 0.0484962862 + 0.0764090913 + 0.0362128703 + 0.1073668635 + -0.1029534691 + -0.1389332671 + 0.2224174237 + -0.1078651467 + -0.0876298371 + -0.0176550208 + 0.0679421337 + -0.0661549438 + 0.0310000827 + -0.0106024859 + -0.0205535887 + -0.1400739805 + -0.1550369382 + 0.0600302708 + -0.0012877806 + -0.0158298915 + -0.0649589423 + -0.0116160422 + 0.0713833923 + -0.1178270526 + -0.0759609077 + -0.0341212692 + 0.1116605304 + 0.0380723867 + -0.0703810710 + -0.0984062944 + 0.0782642368 + 0.0080875305 + 0.1002395212 + 0.0765200037 + -0.0507509959 + -0.0675296424 + 0.2914791495 + 0.6085138965 + 0.6808301678 + 0.0257079407 + 0.0116542859 + -0.1848907935 + 0.0462849849 + -0.1525389015 + -0.1111454370 + -0.0679845428 + -0.1163070909 + 0.1732364454 + 0.3540473460 + -0.0762736775 + -0.0029890113 + 0.1115675526 + -0.1307029017 + 0.0288080405 + 0.0474460539 + -0.0211359748 + 0.1056896715 + 0.3561211278 + 0.0588563610 + 0.0749371950 + -0.0543890021 + 0.0534546417 + -0.0103100590 + -0.0265824822 + -0.1404521551 + -0.0531099777 + 0.2450534716 + -0.1863149574 + -0.1405098378 + -0.0265506457 + 0.0563579620 + -0.0638142415 + 0.1679259445 + 0.0959702684 + 0.1262631919 + -0.1122692819 + 0.0806185697 + 0.0056416912 + -0.0491140158 + -0.1460056102 + -0.1410758098 + -0.0432589135 + 0.0827597381 + -0.1374139671 + -0.0077791033 + 0.0327964546 + -0.0073112406 + -0.0036319335 + 0.0158857409 + -0.0749221453 + 0.0355927035 + 0.1088548580 + 0.0374516933 + 0.0136003192 + -0.0705473804 + -0.1149480384 + 0.1838488988 + -0.0158096118 + -0.0456805174 + -0.0528755179 + 0.0314226224 + -0.0425061295 + 0.1161868437 + -0.0054972478 + 0.0552875808 + -0.0913055036 + -0.1730120837 + 0.0301327726 + -0.0563059213 + 0.0507928371 + -0.0894466642 + -0.0230431777 + 0.0858654495 + -0.2329380437 + -0.0532799277 + -0.0125576135 + 0.0735706602 + 0.0318528107 + -0.0455582342 + -0.0351129910 + 0.0628819340 + -0.0263570626 + 0.0454801746 + 0.0232462148 + -0.0383722826 + -0.0191032792 + 0.2262357285 + 0.6253327539 + 0.6169356583 + -0.0955923609 + 0.0756947932 + -0.2321932559 + 0.0499543953 + -0.1183324794 + 0.0134806817 + -0.0220388627 + -0.1887957973 + 0.0044575328 + 0.2258278953 + -0.0524713798 + -0.1130144387 + 0.3018715147 + -0.3701928955 + -0.0483513544 + -0.0223835734 + 0.1521243519 + -0.0771359570 + 0.2397872985 + 0.0666062302 + 0.1193136947 + -0.1635657423 + -0.0036475962 + -0.0314692719 + 0.0241764123 + -0.0750889816 + -0.1211821059 + -0.0915265946 + 0.0363291911 + -0.0679459944 + -0.1219715623 + -0.0769590924 + 0.0558000446 + 0.0326094884 + 0.0232546295 + -0.0714018280 + 0.0171602763 + 0.0848038291 + 0.0939757381 + 0.0972572447 + 0.0042315722 + -0.1507048542 + 0.2393973023 + -0.1660066943 + -0.0976926886 + 0.0040879294 + 0.0900173474 + -0.0644904441 + -0.0239623897 + -0.0106823255 + -0.0715908099 + -0.1566695503 + -0.1396462230 + 0.0812383067 + 0.0483006291 + -0.0850326781 + -0.0628541022 + -0.0083983259 + 0.0812962082 + -0.1007451948 + -0.0929585437 + -0.0185584866 + 0.1234711221 + 0.0423059525 + -0.0756048224 + -0.1008048095 + 0.0884219407 + 0.0277845953 + 0.0920197672 + 0.0641657290 + -0.0515850765 + -0.0634871614 + 0.2693638426 + 0.5956524774 + 0.6551171987 + 0.0466059254 + -0.0315245253 + -0.1679248795 + 0.0768691368 + -0.1236428878 + -0.1367914268 + -0.0849769151 + -0.0769816884 + 0.1695568088 + 0.3724913449 + -0.0112622866 + 0.0103754523 + 0.1041920529 + -0.1102917560 + 0.0484706738 + 0.0436893861 + -0.0202165310 + 0.1428150379 + 0.3333887015 + 0.0398421238 + 0.1181076864 + -0.0318531268 + 0.0228253007 + -0.0071575598 + -0.0218083164 + -0.2069676219 + -0.0487633834 + 0.2422388641 + -0.1786863342 + -0.1330483349 + -0.0233993141 + 0.0399998833 + -0.0754212649 + 0.1786440242 + 0.0964525033 + 0.1249990208 + -0.1093503729 + 0.0986716885 + -0.0006413310 + -0.0454060934 + -0.1391697099 + -0.1456740635 + -0.0392000666 + 0.0860070278 + -0.1438665567 + -0.0009366105 + 0.0346771363 + -0.0185786028 + -0.0038656233 + 0.0200036030 + -0.0695609584 + 0.0338274191 + 0.1165995597 + 0.0410773067 + -0.0068180086 + -0.0570988000 + -0.1058048373 + 0.1612173675 + 0.0160228666 + -0.0176575815 + -0.0639512565 + 0.0154898618 + -0.0190176589 + 0.1471725143 + -0.0005804642 + 0.0806875836 + -0.0625255817 + -0.1793981730 + 0.0262561966 + -0.0570734126 + 0.0440077676 + -0.1122840874 + -0.0259392306 + 0.1053711580 + -0.3244126475 + -0.0492991690 + 0.0249684812 + 0.0436671274 + 0.0301357343 + -0.0299068376 + 0.0183290525 + 0.0595511782 + -0.0401751990 + -0.0117195572 + -0.0463319754 + -0.0295104466 + 0.0330469282 + 0.1409796390 + 0.6253283745 + 0.5267135735 + -0.1928090978 + 0.0956089702 + -0.2657427749 + 0.0832330314 + -0.0552666944 + 0.1114133850 + 0.0030616152 + -0.2232181933 + -0.1602265529 + 0.1204340551 + 0.0420314543 + -0.1853590168 + 0.2553429450 + -0.3011666071 + -0.1031894260 + 0.0391305338 + 0.1345895592 + -0.0221635350 + -0.1037087457 + -0.0093843697 + -0.2046831988 + -0.1453381766 + -0.1044300537 + 0.1058708963 + 0.1419912501 + -0.2259536452 + -0.0665676618 + -0.0035734508 + 0.0950487704 + -0.0936565373 + -0.1338221025 + 0.0390470470 + 0.1429283175 + 0.0386048535 + -0.0746050751 + -0.0864133981 + 0.1087061666 + 0.0637837397 + 0.0455718143 + -0.0076340272 + -0.0753734315 + -0.0389470697 + 0.2322069606 + -0.1695821906 + -0.1133799748 + -0.0191563269 + 0.0074200364 + -0.0990785239 + 0.2053312450 + 0.0995475955 + 0.1308601811 + -0.0983651088 + 0.1389553676 + -0.0217929952 + -0.0330759836 + -0.1191858901 + -0.0775768771 + 0.1094600335 + 0.0386310400 + 0.0911735632 + -0.0359891781 + 0.0148503362 + 0.0460940312 + 0.1133086054 + 0.0228911390 + 0.0664114529 + -0.0138664453 + -0.1640934130 + 0.0911543852 + 0.0832819265 + -0.1634701190 + -0.2107686159 + -0.0301930113 + 0.2230655370 + -0.6884372620 + -0.0860576193 + 0.2241447481 + -0.0491806031 + 0.0519468223 + 0.0329009958 + 0.2490254544 + 0.0646465884 + -0.0519620370 + -0.2915709374 + -0.3860816024 + 0.0341624917 + -0.0389290061 + 0.2054944824 + -0.1521813992 + -0.0786461741 + -0.0170534753 + -0.0479743934 + -0.1318508436 + 0.2610466300 + 0.0913436320 + 0.1500433867 + -0.0555679967 + 0.2050744240 + -0.0842381065 + -0.0011746526 + -0.0980014026 + -0.0996681941 + 0.9729899136 + -0.0934413387 + -0.7378059052 + 1.1388555925 + -0.6680335341 + -0.3724330384 + 0.5742894163 + 0.8841506607 + 0.1104326307 + -0.2838871150 + -0.0994831954 + 0.5444084389 + -0.2945369081 + -0.1892637073 + 0.3230951423 + -0.1508956001 + -0.1996030046 + 0.2960055962 + 0.2091930699 + 0.1834846640 + 0.3047988226 + 0.7839479461 + 0.1410775738 + -0.0595488340 + 0.2445720471 + 0.1665774337 + 0.2898207899 + 0.0615253143 + 0.0571985442 + -0.1736846874 + 0.4983846034 + -0.0648819300 + -0.5661315894 + 0.3705238962 + -0.2301910772 + -0.4976310560 + -0.6732860203 + -0.2179199432 + 0.4759801351 + -0.2787536905 + 0.1346775210 + -0.5473002523 + 0.5834899674 + -0.0650107054 + 0.3307108095 + -0.0671406422 + 0.0985739869 + 0.7509521975 + 0.0571628972 + -0.0017609621 + 0.2515168685 + 0.5751573142 + -0.0095679337 + 0.4678267525 + 0.2016682868 + -0.0208492576 + -0.1956390600 + 0.0526435113 + 0.0206481703 + -0.2769312657 + 0.0986408292 + -0.1165651009 + 0.6978172645 + 0.4400959673 + -0.0581147922 + -0.0497893601 + -0.0544822901 + -0.1592472722 + -0.3820216317 + -0.0451432323 + 0.2547761822 + 0.8516164329 + 0.2920837275 + 0.0067653652 + -0.0837532374 + 0.4095018204 + -0.2808066091 + 0.5753952533 + 0.5393715307 + -0.0990992380 + -0.4455527220 + 0.0216648296 + 0.2490185512 + -0.0837729401 + 0.0002919342 + -0.5762729675 + 0.3490145814 + 0.7446877912 + 0.1808272919 + 0.2592345500 + -0.7260089411 + -0.0574716427 + -0.4892085980 + -0.0453283548 + 0.0710569179 + -0.3806157207 + 0.2246584943 + -0.1949829171 + 0.0554131973 + -0.0399999266 + 0.7456322355 + 0.3332621325 + -0.1999524846 + -0.1574898708 + -0.4492354839 + -0.2657248501 + -0.1843576562 + -0.1019988716 + 0.2524676991 + 0.0463218678 + -0.2980755272 + 0.1234036888 + -0.2388753944 + 0.3831690896 + -0.0031422482 + 0.0265975030 + 0.4993872883 + 0.3548769200 + -0.0264699128 + -0.1675800937 + -0.1422848910 + 0.1953075041 + -0.4376055440 + -0.6823587065 + -0.1317500869 + -0.0232256691 + -0.3889573584 + -0.0847985758 + 0.6837027783 + -0.3175740978 + 0.1052552224 + -0.4901556491 + -0.1745945641 + -0.1498679386 + 0.1146121306 + -0.4604640389 + -0.2527430282 + -0.3833419647 + 0.2714125474 + 0.1243616649 + 0.3834047261 + 0.1340529878 + 0.1914678222 + 0.0338331034 + 0.3634221668 + 0.3701583590 + -0.5690719454 + 0.3683847929 + 0.1699493330 + -0.0474821876 + 0.7682465095 + 0.0885806896 + -0.0228518074 + -0.5968163301 + -0.0834482584 + -0.0906012015 + 0.4712564090 + -0.0521827486 + 0.5387566725 + -0.1745209076 + -0.2166861587 + -0.2718530629 + 0.4224059895 + -0.0909583623 + -0.4269969558 + -0.1895700598 + 0.4057972027 + 0.1155311727 + 0.1792804753 + -0.0662320330 + -0.2838373664 + 0.1126514671 + 0.0439249052 + 0.5690061748 + -0.1088639106 + 0.1445532461 + -0.4601365637 + 0.8139530806 + -0.0544513763 + -0.3143599107 + 0.2912460730 + 0.3006293521 + -0.1807609013 + 0.0386045075 + -0.1793074396 + 0.3711728186 + -0.3655428019 + -0.0766617941 + -0.1965587874 + -0.3727230674 + -0.2886721175 + -0.5989308697 + 0.1893151227 + -0.1250908572 + -0.3222381704 + 0.1586272446 + -0.1875965045 + -0.2426116375 + 1.1669576195 + -0.1105184569 + -0.8783370916 + -1.4954990465 + -0.1036303342 + -0.4212425475 + -0.2407555663 + -0.3303052208 + -0.1521406571 + -0.1498813962 + -0.0547413328 + -0.4479383736 + 0.6248516712 + -0.0288613220 + 0.1333986336 + -0.1066274887 + -0.1202573867 + 0.0873447485 + -0.1564610638 + -0.0352389568 + -0.2973515754 + -0.3054042885 + -0.4461628956 + 0.6167016558 + -0.0832753457 + -0.1206411966 + 0.3377457702 + 0.3861119121 + 0.0280684908 + 0.4122355842 + -0.0029417536 + 0.0213645167 + 1.1479053098 + -0.8320814506 + 0.1525089831 + -0.0247017912 + 0.0830909214 + 0.0937775423 + 0.3773981004 + 0.1740828711 + 0.0165023679 + -0.4881304232 + 1.3107251687 + -0.2134475980 + 0.1156268426 + 0.2060632266 + -0.1909046685 + -0.2531687975 + 0.4285875060 + 0.2941896522 + -0.4468832987 + -0.0423986135 + -0.8437573302 + -0.0966005070 + 1.0924998260 + 0.1422448256 + -1.5047549208 + 0.2906415351 + -0.1729875118 + -1.2176913421 + 0.7489574159 + 0.0394686299 + -4.2069629053 + 5.2852865911 + 0.0766050890 + -1.5239271231 + 0.1367548219 + -1.4514824412 + 0.8199274687 + 1.6399307624 + 0.1170865906 + 1.7935664225 diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/weightse.012.data b/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/weightse.012.data new file mode 100644 index 0000000000..7053767ac5 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/weightse.012.data @@ -0,0 +1,1036 @@ + -0.0391205871 + 0.0670690098 + 0.0643653699 + 0.1420071877 + 0.0476605813 + 0.0793169996 + 0.0765595713 + 0.1758543040 + -0.1747153659 + -0.2502939860 + 0.0247898350 + -0.0109335557 + -0.1016707775 + 0.0568351026 + -0.0988985801 + -0.0217960149 + 0.1670895151 + 0.0442131358 + 0.1263274805 + 0.1920702259 + 0.1000886905 + 0.0235171479 + 0.0801849229 + 0.0239650960 + -0.0551153322 + 0.0376898661 + 0.0320096746 + -0.0661917745 + 0.0269160563 + 0.1306631086 + 0.1467957737 + 0.1743126734 + -0.0102563754 + 0.1623429306 + -0.0813794427 + 0.0930132315 + 0.1497872595 + 0.0415044326 + 0.0919205743 + -0.0641747604 + 0.0404072627 + -0.0047572966 + -0.1943206342 + 0.0804332045 + 0.1061433006 + 0.3100981530 + 0.2668668203 + -0.0758163615 + 0.4590195648 + 0.4415559330 + 0.1544552234 + 0.0798901717 + 0.0856876465 + -0.2013309067 + 0.2073754780 + 0.0926604534 + -0.3212243905 + -0.2670088152 + -0.1577370048 + 0.1308761449 + -0.0191529476 + 0.1638101466 + 0.0444308785 + 0.1249920850 + 0.1895627784 + 0.0932694737 + 0.0200602094 + 0.0815323497 + 0.0293504689 + -0.0546642256 + 0.0358657596 + 0.0293579128 + -0.0661810552 + 0.0333084470 + 0.1272175679 + 0.1436229826 + 0.1688140454 + -0.0077112562 + 0.1627012058 + -0.0806910572 + 0.0906747376 + 0.1516616669 + 0.0413023378 + 0.0876023488 + -0.0605556376 + 0.0407536565 + -0.0118673081 + -0.1969904425 + 0.0902603705 + 0.1018555124 + 0.3175889741 + 0.2559414093 + -0.0932757113 + 0.4449200259 + 0.4349022386 + 0.1539517978 + 0.0684302074 + 0.0699095438 + -0.1984382170 + 0.2068118362 + 0.0985183599 + -0.3077993554 + -0.2699165259 + -0.1428173064 + 0.1256815144 + -0.0169241971 + 0.1628359261 + 0.0479246894 + 0.1280141618 + 0.1862952381 + 0.0911683571 + 0.0176297715 + 0.0861849569 + 0.0321552376 + -0.0559373807 + 0.0357915193 + 0.0308073180 + -0.0637928964 + 0.0364796255 + 0.1292266160 + 0.1467239884 + 0.1651157494 + -0.0057874973 + 0.1595087106 + -0.0786507391 + 0.0908188022 + 0.1499824831 + 0.0406077827 + 0.0831557492 + -0.0558987768 + 0.0440219677 + -0.0190879368 + -0.1956015564 + 0.0991708105 + 0.0979989806 + 0.3209188351 + 0.2437308861 + -0.1101874406 + 0.4324724871 + 0.4290719117 + 0.1521056413 + 0.0575148391 + 0.0535965258 + -0.1925818204 + 0.2071002647 + 0.1023892885 + -0.2948019657 + -0.2771290161 + -0.1290843759 + 0.1188101491 + -0.0167798281 + 0.1569013450 + 0.0480775926 + 0.1286478040 + 0.1830950158 + 0.0867353106 + 0.0170378882 + 0.0881237022 + 0.0366149584 + -0.0539805657 + 0.0341023723 + 0.0288526864 + -0.0661393941 + 0.0374821709 + 0.1254007718 + 0.1446631998 + 0.1588333724 + -0.0007252227 + 0.1604756055 + -0.0779488209 + 0.0859110805 + 0.1546087641 + 0.0385020808 + 0.0800179372 + -0.0546192194 + 0.0480924538 + -0.0229276357 + -0.2009576841 + 0.1065425672 + 0.0923718207 + 0.3276123784 + 0.2360149300 + -0.1259209731 + 0.4210968930 + 0.4210305581 + 0.1534355597 + 0.0469227926 + 0.0355844172 + -0.1909791201 + 0.2113330176 + 0.1107380601 + -0.2856979792 + -0.2837618754 + -0.1158412753 + 0.1135874039 + -0.0116297202 + 0.0660127498 + 0.0576612786 + 0.1230373589 + 0.0313571158 + 0.0882190762 + 0.0572272251 + 0.1646327905 + -0.1714631886 + -0.2188963373 + 0.0184253590 + -0.0011516602 + -0.1187594053 + 0.0520999086 + -0.0478116070 + -0.0137376847 + 0.1548181853 + 0.0508436414 + 0.1313388782 + 0.1787572387 + 0.0818735577 + 0.0152945906 + 0.0894960389 + 0.0384773835 + -0.0558407792 + 0.0343787689 + 0.0290506476 + -0.0650396527 + 0.0395137334 + 0.1257740986 + 0.1434222138 + 0.1537609668 + -0.0006860832 + 0.1600491092 + -0.0798109823 + 0.0860940411 + 0.1548514756 + 0.0404257591 + 0.0753929345 + -0.0483110363 + 0.0509460362 + -0.0283832623 + -0.1997793791 + 0.1129835467 + 0.0879658647 + 0.3344447490 + 0.2234494775 + -0.1425088237 + 0.4089994998 + 0.4164223357 + 0.1544954095 + 0.0364471259 + 0.0218111893 + -0.1864170675 + 0.2123146381 + 0.1177132425 + -0.2729234701 + -0.2917220471 + -0.1050010401 + 0.1109850188 + -0.0099861002 + 0.1530323236 + 0.0515750719 + 0.1290992961 + 0.1772410145 + 0.0750314126 + 0.0157871420 + 0.0909861336 + 0.0415353865 + -0.0552127276 + 0.0334850035 + 0.0252909430 + -0.0654368991 + 0.0413804834 + 0.1276044857 + 0.1433099241 + 0.1497898733 + 0.0004244191 + 0.1579440274 + -0.0769184365 + 0.0854146863 + 0.1556789705 + 0.0395937604 + 0.0693279943 + -0.0461834178 + 0.0544522391 + -0.0356295484 + -0.2034971388 + 0.1237525866 + 0.0854533429 + 0.3402736629 + 0.2143652918 + -0.1575165635 + 0.3982396045 + 0.4086337695 + 0.1556333594 + 0.0209928970 + 0.0060558342 + -0.1852587083 + 0.2125220847 + 0.1229893196 + -0.2641600591 + -0.2973274688 + -0.0940017985 + 0.1069520214 + 0.0043159020 + 0.0679986795 + 0.0513719860 + 0.1070915355 + 0.0178218640 + 0.0915961258 + 0.0428747945 + 0.1574965137 + -0.1674016279 + -0.1964568425 + 0.0151994718 + 0.0036305107 + -0.1321225415 + 0.0517310418 + -0.0099332699 + 0.0242090883 + 0.0643785242 + 0.0450851401 + 0.0893628458 + 0.0034865231 + 0.0909334661 + 0.0297065140 + 0.1534051059 + -0.1657103798 + -0.1744816604 + 0.0119196440 + 0.0076812725 + -0.1437715430 + 0.0477541726 + 0.0268296818 + 0.0481483472 + 0.0636956387 + 0.0361406314 + 0.0661910538 + -0.0162338375 + 0.0877084290 + 0.0116804295 + 0.1472509384 + -0.1603073640 + -0.1435852516 + 0.0103924733 + 0.0119008896 + -0.1593329803 + 0.0410507194 + 0.0788649876 + 0.0737088487 + 0.0637777354 + 0.0271506245 + 0.0409409417 + -0.0392883340 + 0.0831887658 + -0.0024746759 + 0.1457921616 + -0.1566091771 + -0.1166642005 + 0.0092241249 + 0.0171950449 + -0.1737367079 + 0.0359495393 + 0.1317908048 + -0.0334599485 + -0.0209988193 + -0.0250530765 + -0.0696198486 + -0.2045812647 + 0.0790595680 + -0.0095162198 + -0.0014663352 + 0.0478689841 + 0.1530647848 + -0.0738589558 + 0.0269556058 + -0.1195909722 + 0.0367913060 + 0.1371063887 + -0.0048817271 + -0.1503943022 + -0.0492937962 + 0.0379826037 + -0.0383927991 + -0.1227767494 + 0.0731284014 + 0.0784555405 + 0.1050651483 + 0.0980807871 + -0.0920093607 + -0.1197849251 + -0.1562966823 + 0.0797841700 + -0.0280533177 + 0.2323362579 + 0.1137316046 + 0.0059597663 + 0.1902234900 + -0.0951212009 + -0.0234220279 + 0.0951775747 + 0.0322322000 + 0.0225202303 + -0.0564513216 + -0.0519369320 + -0.0287363442 + -0.2404907605 + 0.2654091827 + -0.1377174277 + 0.2249128491 + -0.6833883513 + -0.3406640864 + 0.0536927013 + 0.1605345846 + 0.4798387267 + -0.1997741283 + -0.0596221810 + 0.2049744184 + 0.4096898650 + -0.1094733245 + -0.0241865292 + -0.1173400358 + 0.4950820679 + -0.2763512661 + -0.0979021599 + 0.2060398473 + 0.0129693821 + -0.0312716881 + -0.0639412972 + -0.1072063004 + 0.0530586455 + 0.0388070373 + -0.2204273913 + 0.0488990858 + -0.1039776097 + 0.0267236525 + 0.0046423496 + -0.1468490237 + 0.6142265162 + -0.0071971440 + 0.0319041415 + 0.0363311577 + 0.0646365500 + -0.1382204069 + 0.1955850802 + 0.0289654802 + 0.0394747800 + 0.0847321106 + 0.1477988788 + 0.1129112520 + 0.0922009618 + -0.1234143500 + -0.0170286925 + 0.1557749064 + -0.0114372939 + -0.0585876148 + 0.0094519281 + 0.0556881178 + 0.0208630391 + -0.0094341286 + 0.0429101778 + 0.1021146783 + 0.2240038977 + 0.1030604858 + -0.0449787294 + -0.0288895241 + -0.1543055951 + 0.0966798525 + -0.0509383461 + 0.1753333035 + 0.1473586674 + -0.0616213393 + 0.1423814787 + -0.0689095773 + -0.0324047808 + 0.1279933274 + 0.0453280374 + 0.1024831242 + -0.0174032623 + 0.0119648125 + 0.0159959374 + -0.1804709707 + 0.1104541367 + -0.0114256742 + 0.2610907924 + 0.2161088361 + -0.1642874061 + -0.1709452141 + 0.0976080840 + 0.5381901912 + -0.2020844966 + -0.1272120716 + 0.3266717668 + -0.0274035418 + -0.9412629582 + -0.0713898213 + -0.0764747491 + 0.2785898896 + -0.1994938886 + -0.0708256712 + 0.1048753022 + 0.0280516060 + 0.0057062345 + 0.0530979642 + -0.1232937677 + 0.0011159651 + 0.0487104880 + -0.0794556803 + 0.0678675576 + -0.1548308095 + -0.0526308286 + -0.0540266727 + 0.1024937070 + 0.1198840822 + -0.0536739610 + -0.0680939754 + -0.0504284371 + -0.1209211093 + -0.2323437573 + -0.0269514532 + -0.0190900115 + -0.0191916434 + 0.0173202507 + 0.1354052480 + -0.1747045827 + -0.0108019112 + -0.1104565441 + 0.0625389911 + 0.0699874185 + -0.0242944658 + -0.1129007090 + -0.0948266388 + 0.0062760011 + -0.1203570653 + -0.3220838286 + 0.1009082173 + -0.0167633914 + 0.0132284571 + 0.1178418214 + -0.0893786993 + -0.1127968439 + -0.1117046275 + -0.0385119313 + 0.0755676172 + 0.1638529408 + -0.7774654076 + -0.4738711363 + 0.0692831683 + 0.1501142825 + 0.2072502494 + -0.1292302885 + -0.0674167430 + 0.1339042007 + 0.4707070044 + 0.1880734887 + 0.0295638988 + -0.0561649992 + 0.3911141394 + -0.3346571777 + 0.0003834183 + 0.0371978249 + 0.0717899548 + 0.1381377274 + -0.0972962961 + 0.2044731491 + 0.0566512448 + 0.0598858377 + 0.0915774492 + 0.1273365641 + 0.1973696997 + 0.1169461783 + -0.1200141945 + -0.0391460638 + 0.1121525978 + -0.0128289945 + -0.0388978596 + 0.0177950504 + 0.0587228996 + 0.0263000017 + 0.0055366718 + 0.0384981396 + 0.1008524038 + 0.2427298500 + 0.1081226187 + -0.0364630186 + -0.0130406686 + -0.1510386318 + 0.0918435164 + -0.0480361646 + 0.1639687368 + 0.1476386359 + -0.0694369647 + 0.1363010906 + -0.0648343215 + -0.0307787810 + 0.1264551375 + 0.0454544036 + 0.1107974689 + -0.0143069471 + 0.0180761239 + 0.0186952462 + -0.1708443054 + 0.0983520110 + 0.0025940526 + 0.2482964570 + 0.3610346593 + -0.1507934440 + -0.2031675196 + 0.0791196673 + 0.4808870764 + -0.1798722138 + -0.1387060451 + 0.3248345236 + -0.1004673262 + -1.0083421117 + -0.0663713982 + -0.0527653569 + 0.2108643905 + -0.1883949367 + -0.0634807287 + 0.0767953741 + 0.0271738953 + 0.0181128426 + 0.0816590589 + -0.1364183156 + -0.0058056843 + 0.0499867951 + -0.0270599631 + 0.0699570119 + -0.1692167916 + -0.0677069798 + -0.0703236121 + 0.1617540852 + -0.0212866256 + -0.0434768026 + -0.1781898397 + -0.1441813390 + -0.1474046657 + -0.2419555211 + -0.2257543773 + -0.0018492521 + -0.0817410366 + -0.0725766663 + 0.1104564547 + -0.3410704242 + -0.1310713296 + -0.1164319634 + 0.0332620900 + -0.1457967304 + -0.0681232691 + -0.0806128805 + 0.2041085927 + 0.2412799216 + -0.0414479107 + -0.0984327256 + 0.1198688704 + 0.1252712795 + 0.1001332303 + -0.0593526499 + 0.2688535343 + 0.1858903361 + -0.0578827409 + 0.0328403851 + -0.2499465718 + -0.0207414933 + 0.0043130995 + 0.0403593031 + 0.0650730835 + 0.0400822508 + 0.0232704691 + 0.0235804504 + 0.1014715102 + 0.2689037264 + 0.1107270859 + -0.0170826521 + 0.0179915030 + -0.1405408951 + 0.0796501074 + -0.0286552156 + 0.1428146521 + 0.1370394376 + -0.0686248643 + 0.1218985200 + -0.0614827851 + -0.0094765108 + 0.1157671931 + 0.0482264869 + 0.1242738591 + -0.0136586633 + 0.0207699043 + 0.0059829322 + -0.1585115382 + 0.0924924470 + 0.0306946962 + 0.2180546839 + 0.5043964593 + -0.2177219010 + -0.2706836083 + 0.0660704804 + 0.3697528807 + -0.1660264187 + -0.1686677047 + 0.3262831613 + -0.1538821521 + -1.0638193642 + -0.0549129473 + 0.0014218864 + 0.1293088409 + -0.1819402232 + -0.0453181228 + 0.0011231713 + 0.0110778503 + 0.0597352200 + 0.1267650170 + -0.1840199690 + -0.0004489047 + 0.0568954765 + 0.1112336350 + 0.0661998072 + -0.2121068190 + -0.0904143106 + -0.1047843899 + 0.2842419017 + -0.3583869163 + -0.0284437849 + 0.1038955460 + 0.1073432512 + 0.0997954690 + 0.0515758660 + 0.0804302031 + -0.0337333039 + 0.0977248587 + 0.2579564726 + 0.1231187037 + 0.0390585092 + 0.0405941561 + -0.1005889290 + 0.0319957600 + 0.0972649711 + 0.0997192245 + 0.1037562552 + -0.0583530102 + 0.0984715518 + -0.0576341097 + 0.0764232969 + 0.0904024956 + 0.0510753270 + 0.1399972426 + -0.0063925867 + 0.0082151474 + -0.0353236138 + -0.1367553938 + 0.1020103581 + 0.0890742304 + 0.1222898922 + 0.6730938300 + -0.4678890143 + -0.4252822344 + 0.1114463155 + 0.0914181251 + -0.1688747874 + -0.2404271568 + 0.4017426313 + -0.1449806039 + -1.0369988581 + 0.0192218295 + 0.1364123343 + 0.1122462442 + -0.2890643655 + -0.8881203813 + 0.3119321613 + 1.1364609490 + 0.7260509749 + -0.5726469908 + -0.7318469820 + 0.4071770237 + -0.2816567425 + 0.1118475611 + 0.1143401379 + -0.1853786455 + 0.0315014709 + -0.3946494216 + 0.1997879492 + 0.8990552103 + 0.0195786880 + -0.0208283783 + -0.1814453285 + 0.2323061875 + 0.0711062200 + -0.1613883201 + -0.0165763040 + 0.6206500018 + 0.2073250192 + -0.3184956220 + 0.3285693568 + 0.1737876380 + 0.1046990931 + -0.1312142766 + -0.0496441872 + -0.0624500986 + 0.1319123577 + 0.1648643771 + 0.3907146566 + -0.3547736360 + -0.5965690356 + -0.6482838866 + -0.1526201350 + -0.1960197377 + 0.1954596135 + 0.3264930022 + -0.5615343690 + 0.0568646812 + 0.3645718213 + 0.1184431627 + 0.0101904455 + -0.0247143607 + -0.3071349694 + -0.0245117351 + 0.7507417298 + -0.4988284134 + 0.2713527000 + 1.1279184455 + -0.1368575623 + -1.1447755404 + -0.1877044252 + 0.2879870611 + 0.0169842993 + -0.3659524959 + -0.0926094953 + -0.4165573668 + 0.3608310923 + 0.9860110100 + 0.3186515684 + -0.1321476626 + 0.4004593118 + -0.0135956440 + 0.2428168848 + -0.0292812307 + 0.0921208394 + 0.2960930465 + -0.4864005756 + -0.5330056505 + 0.0693446705 + 0.1225458489 + -0.4804511294 + 0.1373019165 + 0.6063268776 + 0.0422553875 + -0.0180207037 + -0.1198048831 + -0.3487013464 + 0.2824263365 + 0.1367222395 + -0.3384477550 + 0.1572238532 + -0.1411234309 + -0.1269569438 + -0.4091487493 + 0.0727559314 + 0.0124159308 + 0.0922699423 + 0.1231959268 + -0.0597659988 + -0.6229995478 + -0.4952175090 + -0.1810085646 + 0.0328483638 + 0.0777803188 + -0.1481231560 + 0.2849732657 + -0.3315268348 + -0.4182316773 + 0.0865498369 + -0.0609930259 + 0.2126378240 + 0.4483150677 + 0.5480724436 + -0.0110559049 + -0.4510372018 + 0.2325368196 + 0.1613672872 + -0.0328387718 + -0.0323739204 + 0.5472421814 + -0.3029386872 + -0.0106312388 + 0.1898472657 + 0.4391458329 + 0.2932638222 + -0.1891523862 + 0.1844652360 + -0.0999868905 + 0.0478690976 + 0.2167190883 + -0.3788601663 + -0.1490449749 + -1.1359188487 + -0.2192151167 + 0.2386376274 + 0.4417636503 + -1.4590856385 + -0.6982654201 + 0.2448670077 + -0.2292172132 + 0.2339706294 + -0.3247762831 + -0.7477758564 + 0.1337049650 + -0.5229770341 + 0.5280433616 + -0.0701058347 + -1.0819018823 + -0.1543462040 + 0.7348767028 + 0.0276188600 + -0.3429813377 + 0.1203812516 + -0.3848900730 + 0.0229882781 + -0.3168775844 + 0.0667320685 + -0.4232249379 + 0.0008150259 + 0.0267207655 + 0.2559101390 + 0.2937226639 + 0.0460881499 + -0.1356568207 + 0.3410242277 + -0.3418785952 + 0.2596316337 + 0.0455129861 + 0.0293615606 + 0.0495305556 + 0.1900536762 + 0.3696730222 + -0.0158013620 + 0.6837322881 + -0.1567266446 + -0.0046835154 + 0.6002386804 + 0.2019589975 + 0.6806352726 + 0.0791844134 + 0.8200150651 + 0.4020912953 + -0.2518245072 + -0.0189066084 + -0.0408762524 + 0.1141065407 + -0.2287771829 + -0.0499234015 + -0.0640738735 + -0.4678017175 + -0.2932471826 + 0.1329455766 + -0.5367313753 + -0.1680503414 + -0.2392593593 + -0.4388701014 + -0.4040943824 + 0.4058354099 + 0.0492418019 + 0.2098786649 + 0.2790150347 + -0.2991813308 + 0.1963211950 + 0.1207095202 + -0.5639995725 + -0.4292493340 + -0.3354611525 + -0.3263423878 + 0.4670661503 + -0.2457765165 + 0.3114360515 + 0.2078794808 + -0.0290384359 + -0.4636796075 + 0.0901058370 + 0.1402642394 + 0.0898455449 + 0.0658270871 + 0.1118367897 + -0.1648313067 + 0.5591352408 + -0.0711641243 + 0.3003533489 + 0.0143694117 + -0.4966272604 + -0.0777052731 + 1.1579475112 + -0.1731048782 + -1.3647914548 + 0.1286459728 + 0.0514053047 + 0.2234195556 + -0.1481436687 + 0.3006396181 + 0.1583331665 + -0.7671294016 + -0.1106385752 + 0.5534462737 + 0.1010817365 + -0.9728026391 + 0.2631791142 + -0.0629831473 + -0.2531849434 + 0.7699466258 + -0.0650165141 + 0.0369736353 + 0.2927187445 + -0.2915418195 + -0.1344393450 + 0.7598962967 + 1.1141535626 + 0.5072973521 + 0.3937088460 + -0.7123048735 + 0.5925526407 + -0.3679604149 + -0.2777244952 + 0.0378553678 + 0.1659494328 + 0.0222686178 + -0.3115913013 + 0.2010263102 + -1.5065547224 + 0.2970305198 + -2.9662468234 + -2.0798753224 + -1.4206543545 + 1.8466230202 + 0.9112581946 + -0.8179505860 + -1.7259823957 + 1.6383421328 + -3.5600348618 + 2.7473687939 + 0.1299315185 + -2.6222628671 diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/weightse.013.data b/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/weightse.013.data new file mode 100644 index 0000000000..7c011083f2 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/weightse.013.data @@ -0,0 +1,571 @@ + -0.0797436466 + 0.0752912334 + -0.0489901026 + 0.0089452996 + -0.0214947398 + 0.0074417583 + -0.0509076571 + 0.1199397726 + 0.0066795048 + 0.0438870484 + -0.0419973002 + 0.0305994556 + -0.0079491452 + 0.0238599415 + 0.0570739199 + -0.0880837440 + 0.1368111692 + -0.0657958130 + 0.0831323769 + -0.0563983573 + 0.0638553215 + 0.0687230808 + -0.0418487787 + 0.0614081417 + 0.0788671876 + 0.0076408443 + -0.0180908911 + -0.0487692780 + -0.0088813717 + -0.0294242932 + -0.0884776646 + 0.1376378468 + -0.0674354976 + 0.0799697404 + -0.0557347362 + 0.0650480765 + 0.0701030051 + -0.0442440122 + 0.0625015604 + 0.0776113373 + 0.0020925972 + -0.0242818316 + -0.0440488929 + -0.0078863928 + -0.0256468656 + -0.0886561397 + 0.1369560800 + -0.0648145713 + 0.0783975455 + -0.0592582408 + 0.0678555889 + 0.0759977128 + -0.0485774560 + 0.0661469572 + 0.0753443501 + -0.0045062775 + -0.0286511321 + -0.0399514192 + -0.0036208318 + -0.0230320496 + -0.0758770839 + 0.0755906030 + -0.0415898852 + 0.0057262166 + -0.0239439530 + 0.0004904728 + -0.0535403201 + 0.1165561231 + -0.0013638171 + 0.0533027763 + -0.0290682941 + 0.0337631161 + -0.0024032264 + 0.0297775053 + 0.0597649456 + -0.0873022107 + 0.1346466520 + -0.0634714643 + 0.0734231727 + -0.0590750478 + 0.0676466247 + 0.0779987316 + -0.0534806053 + 0.0670692363 + 0.0698415699 + -0.0123696183 + -0.0369837463 + -0.0345283476 + -0.0008246631 + -0.0206046802 + -0.0881380324 + 0.1347477941 + -0.0657768725 + 0.0682982493 + -0.0601059523 + 0.0694061024 + 0.0801290038 + -0.0568959427 + 0.0709351961 + 0.0702879749 + -0.0158615356 + -0.0434095904 + -0.0304524039 + -0.0003659008 + -0.0141948359 + -0.0740006368 + 0.0796123745 + -0.0351561682 + 0.0059606333 + -0.0250716172 + -0.0023160917 + -0.0535090379 + 0.1127528749 + -0.0092349092 + 0.0555351857 + -0.0180324847 + 0.0337970112 + -0.0025058511 + 0.0334363236 + 0.0612423552 + -0.0859804853 + 0.1340595394 + -0.0633583304 + 0.0669284817 + -0.0615163223 + 0.0691757012 + 0.0817899584 + -0.0582229642 + 0.0735977647 + 0.0672671686 + -0.0256534911 + -0.0483615569 + -0.0259375531 + 0.0050644398 + -0.0111133157 + -0.0698230676 + 0.0826618731 + -0.0283001695 + 0.0060681439 + -0.0271085688 + -0.0036504740 + -0.0560715799 + 0.1120360160 + -0.0136821759 + 0.0629526337 + -0.0073053141 + 0.0382639233 + 0.0002984190 + 0.0333219677 + 0.0594972500 + -0.0668209007 + 0.0849194426 + -0.0212478786 + 0.0049988503 + -0.0257544149 + -0.0071139566 + -0.0596028591 + 0.1060711499 + -0.0196876408 + 0.0705729196 + 0.0042830291 + 0.0421513166 + 0.0006809113 + 0.0366936364 + 0.0626458784 + -0.0647972829 + 0.0851180883 + -0.0136186732 + 0.0078160638 + -0.0295756756 + -0.0134931650 + -0.0642780895 + 0.1043212342 + -0.0236146930 + 0.0739579506 + 0.0103174878 + 0.0476734380 + 0.0027754188 + 0.0354719030 + 0.0654152141 + -0.0862201191 + 0.0666252181 + -0.0293503114 + -0.0500319988 + -0.0450613592 + -0.0235358550 + -0.0357259459 + 0.0579580518 + -0.0091008374 + 0.0381202264 + -0.0733312900 + 0.0100283476 + 0.0279405708 + 0.0833231889 + 0.0927382285 + -0.1515579368 + 0.0979726540 + -0.0900423310 + 0.1015171168 + -0.1439027584 + 0.0662081920 + 0.0443632420 + 0.0550981257 + 0.0771063221 + -0.0206420662 + -0.1387861645 + -0.0005470316 + -0.1357929358 + 0.0289811949 + -0.0446524642 + -0.1120941072 + 0.0559348556 + -0.0167111933 + -0.0340171856 + -0.0431001384 + -0.0174832575 + -0.0471045811 + 0.0770221898 + 0.0109139255 + 0.0310925136 + -0.0658338534 + 0.0274743747 + 0.0046233560 + 0.0427296683 + 0.0779030871 + -0.1300707425 + 0.1588856046 + -0.0850438444 + 0.0900326714 + -0.0678005282 + 0.0648741903 + 0.0308021306 + 0.0357248773 + 0.0496481596 + 0.0956234836 + -0.0295814311 + 0.0008291052 + -0.0461101373 + 0.0089975866 + -0.0004475182 + -0.1391911302 + 0.0943581751 + -0.0596000604 + 0.1575069281 + -0.0760959364 + 0.0853932472 + 0.0533975734 + -0.0717485268 + 0.0323555553 + 0.0550417114 + 0.0335612357 + -0.0568207542 + 0.0193499266 + -0.0255689288 + 0.0310544213 + -0.0652507583 + 0.0742367526 + -0.0374844115 + -0.0694351907 + -0.0556996180 + -0.0213968598 + -0.0133231400 + 0.0318150142 + 0.0054671153 + 0.0146004685 + -0.1191898609 + -0.0187821922 + 0.0455423261 + 0.1013463804 + 0.1121108031 + -0.1166050933 + 0.0498819230 + -0.0155869026 + -0.0389643450 + -0.0458610489 + -0.0140211698 + -0.0362746543 + 0.0693404154 + 0.0411674432 + 0.0042108742 + -0.1033431444 + 0.0160161958 + 0.0057535651 + 0.0211645207 + 0.0828480798 + -0.1244950938 + 0.1664073298 + -0.0812079967 + 0.0920002783 + -0.0522018166 + 0.0603629014 + 0.0261387928 + 0.0305824329 + 0.0406209856 + 0.1195196393 + -0.0069300303 + 0.0137942304 + -0.0325460931 + -0.0018225846 + 0.0083512381 + -0.4954161426 + 0.2156759048 + -0.1218482570 + 0.2474151239 + -0.3405896153 + -0.3110004703 + -0.3206175812 + -0.3005557992 + 0.3728778435 + -0.0420612974 + -0.0476820417 + 0.1311864545 + -0.2061640745 + -0.1255749684 + -0.3691180730 + 0.0522801990 + 0.0351123286 + -0.0995604629 + -0.0601584184 + -0.0615392953 + -0.0019646709 + 0.1982823110 + 0.2282626395 + 0.1581246891 + -0.0988610606 + -0.0127963116 + 0.0281956591 + 0.0317903952 + 0.0245848945 + -0.0444391101 + -0.0364348191 + -0.0422021804 + 0.0869128018 + 0.1636574134 + -0.1023641824 + -0.0570090012 + -0.1233087777 + -0.2303614709 + -0.0781073883 + 0.0121989314 + -0.0062185676 + 0.0514093654 + -0.0158969692 + 0.0106755973 + -0.1696542173 + 0.0418045299 + 0.0337679862 + -0.1009565019 + 0.0230177935 + -0.0155219306 + 0.0457689068 + 0.0293535193 + 0.0627624032 + 0.0480843738 + -0.0555452599 + 0.0572246178 + -0.0138897499 + -0.0064633020 + -0.0296314100 + -0.0895951649 + 0.0069061031 + -0.0622272447 + 0.0241921935 + 0.0474587226 + -0.0503679028 + -0.1159147736 + -0.1694221414 + -0.1385508017 + -0.0032845567 + -0.0196859139 + 0.0530454932 + -0.0038621670 + 0.0188829333 + -0.0102196547 + 0.0021133652 + 0.0863922454 + -0.0638986061 + -0.0346814763 + -0.0009828872 + -0.0804548877 + 0.0335691196 + 0.1006607727 + -0.0660194716 + 0.0830917683 + -0.0095131631 + 0.1030125906 + 0.0034922570 + 0.0637808059 + -0.0590338002 + 0.1318696591 + -0.0233593974 + 0.0695456386 + -0.1377311481 + -0.0485335826 + 0.0004204757 + -0.0257285878 + 0.1532092542 + 0.1144156516 + 0.0690069184 + -0.0807495369 + -0.0188717620 + -0.0677914683 + 0.0387275708 + 0.0490639582 + -0.0755210116 + 0.0437139199 + -0.0416013465 + -0.0917097127 + -0.0407703400 + -0.0239110006 + 0.0159232140 + 0.1948027474 + 0.1086480120 + 0.0770000859 + -0.0189561506 + 0.0389977727 + -0.0119995420 + 0.0446911780 + -0.0075377489 + -0.0916793944 + 0.0355113070 + 0.0900022630 + -0.1045800182 + 0.0365063041 + 0.0643999976 + -0.0708190808 + -0.0669078160 + 0.1824598817 + 0.1178401170 + -0.1069454663 + -0.0757224283 + 0.0050402982 + -0.0077236692 + 0.0984459181 + 0.1347901864 + -0.0904235945 + -0.0269181941 + 0.1180614917 + 0.0376464234 + -0.0300585067 + -0.0497759634 + -0.0431772978 + -0.3143049707 + -0.0198611518 + 0.0837487377 + -0.0203882320 + -0.0124528433 + -0.0367807616 + -0.0059959325 + 0.0135183141 + -0.0294765988 + 0.0574308605 + -0.0272184619 + 0.0230694136 + -0.0420329200 + -0.0071959738 + 0.0601115390 + -0.1126356670 + -0.0066769047 + -0.0080112200 + 0.0175518925 + -0.0900056436 + 0.0007717844 + 0.0003549575 + -0.0407456295 + 0.0151626531 + 0.0415087758 + -0.0752379750 + 0.0105331253 + -0.0176387467 + -0.0391565854 + -0.0190820125 + 0.0906876954 + 0.0733734739 + -0.0092028951 + 0.0435040907 + -0.0750215867 + 0.0242027443 + 0.0151192518 + 0.1005141061 + -0.0868430165 + 0.0116016600 + 0.1215348428 + 0.1187380191 + -0.0717594133 + 0.0286177938 + -0.1480422467 + -0.1039125901 + -0.0039717822 + 0.0083550469 + 0.0358211901 + -0.1470964888 + -0.0285722437 + -0.0169598727 + 0.1581907600 + 0.0462342731 + 0.0252106253 + 0.0287738387 + -0.1062426111 + 0.1548412452 + 0.0291266757 + 0.1055786908 + 0.1605924862 + -0.0180849065 + -0.0458549216 + -0.0843012886 + 0.0688427326 + 0.0331198729 + 0.0219978630 + -0.1429675581 + 0.0589988633 + -0.0237491346 + -0.0605323262 + 0.0296339875 + -0.0207930465 + 0.0130607749 + 0.1425902823 + 0.0311623563 + 0.0689163994 + -0.0101517388 + -0.0293511200 + -0.0202135096 + 0.0431407675 + 0.0157446366 + -0.0414428443 + 0.0747110872 + 0.0395300246 + -0.1329127418 + 0.0453412914 + 0.0621489972 + -0.0075325333 + 0.1976922044 + -0.0375723269 + 0.0997187021 + -0.0665467359 + -0.0551253069 + 0.0903670029 + 0.0240318692 + 0.0678941626 + -0.0076667517 + -0.1119209304 + -0.1211541579 + 0.3433691458 + 0.1874841891 + 0.0383695686 + -0.0296623415 + -0.1351436185 + -0.5350315280 + -0.2024334990 + 0.1878766047 + -0.0143499907 + 0.0219733839 + -0.0526368062 + -0.1140079600 + 0.0077382369 + -0.0802597140 + -0.1900003559 + 0.4134966686 + -0.1091828822 + 0.2257537618 + 0.2889377591 + 1.0302332067 + -0.4936770203 + -0.0469426753 + 0.0786061914 + -0.3488754956 + 0.7010847980 + -0.0182485396 + 0.0414070027 + -0.4581530932 + 0.5773429983 diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/weightse.079.data b/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/weightse.079.data new file mode 100644 index 0000000000..d7d3a0c256 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/weightse.079.data @@ -0,0 +1,676 @@ + 0.2745880954 + 0.0480606327 + -0.4245035214 + 0.2005294056 + -0.0849154137 + 0.1674717077 + 0.0302845598 + -0.3225400308 + -0.1391892466 + 0.3487336000 + 0.3821853619 + 0.3047339996 + -0.0552730668 + 0.0829926714 + -0.1233930251 + 0.2877020968 + 0.1120983332 + -0.3537712159 + 0.4697837883 + -0.0782436160 + -0.1147624005 + -0.2152127014 + -0.4017954782 + 0.1787578545 + -0.3186272674 + -0.1987475717 + -0.1423764147 + -0.0722088222 + 0.0433560479 + 0.1725287485 + -0.3439320808 + -0.1255104694 + 0.1244416153 + -0.3152313920 + 0.2530657969 + -0.1618703260 + 0.2219609869 + -0.4494446911 + 0.1518449529 + 0.2863644961 + 0.0038535214 + -0.2283096073 + -0.1666114525 + -0.0800409468 + -0.0648835883 + 0.2209197717 + 0.0291523958 + -0.2542285903 + 0.4442330283 + -0.0747934640 + -0.0354898024 + -0.2469849553 + -0.2795605258 + 0.1947770763 + -0.2354222858 + -0.1939495838 + -0.1312727586 + -0.0516357782 + 0.0781373324 + 0.0348303309 + 0.1516965157 + -0.0503785961 + -0.1596537230 + 0.4178486324 + -0.0727931912 + 0.0383701998 + -0.2813366406 + -0.1625326527 + 0.2083945328 + -0.1520729572 + -0.1914320151 + -0.1223784364 + -0.0289755130 + 0.1106072511 + -0.1004779310 + 0.0820436675 + -0.1284153110 + -0.0734341508 + 0.3973655317 + -0.0683024519 + 0.1119277634 + -0.3129772815 + -0.0462852410 + 0.2205394256 + -0.0675365218 + -0.1872971040 + -0.1084890771 + -0.0035593742 + 0.1435878616 + -0.2297513471 + 0.2383959492 + -0.0458157963 + -0.3608073955 + 0.1908781014 + -0.1083320579 + 0.2072870062 + 0.0449071017 + -0.2592690806 + -0.0515033815 + 0.3251238995 + 0.3795623778 + 0.3154567110 + -0.0718588419 + 0.0395068524 + -0.1144734035 + 0.0137793907 + -0.2037483482 + 0.0120471052 + 0.3731505003 + -0.0617314073 + 0.1840795787 + -0.3442917161 + 0.0689685176 + 0.2337318921 + 0.0092167573 + -0.1821787610 + -0.0992994515 + 0.0207762796 + 0.1714986880 + -0.3580812414 + -0.3442349328 + -0.1204238571 + 0.0863851286 + -0.2900662652 + 0.2713236839 + -0.1706977692 + 0.2224391984 + -0.3903750256 + 0.1201808234 + 0.2818284793 + -0.0561462110 + -0.2141930078 + -0.1969800557 + -0.0132531100 + -0.0589837183 + -0.0505207397 + -0.2791453387 + 0.0942904502 + 0.3511292481 + -0.0523191316 + 0.2490890970 + -0.3743095566 + 0.1862359284 + 0.2432752452 + 0.0887291789 + -0.1790962211 + -0.0890299610 + 0.0453429718 + 0.2033970296 + -0.4835457676 + 0.2113990349 + -0.0939435176 + -0.3145466626 + 0.1789728140 + -0.1228564737 + 0.2258539332 + 0.0527125221 + -0.2099210954 + 0.0124177413 + 0.3014797921 + 0.3709006664 + 0.3197464095 + -0.0868507661 + 0.0134927918 + -0.1023286340 + -0.3455500556 + -0.1082585161 + 0.0493903084 + -0.2646988285 + 0.2891687273 + -0.1772388208 + 0.2188690105 + -0.3333956755 + 0.0879086156 + 0.2783051133 + -0.1117145758 + -0.2029460392 + -0.2234885571 + 0.0522235449 + -0.0536960469 + -0.3436575881 + -0.0890989498 + 0.0178238893 + -0.2452864779 + 0.2989303805 + -0.1801758556 + 0.2165957989 + -0.2781837531 + 0.0530427007 + 0.2783682337 + -0.1617870846 + -0.1985102154 + -0.2483723885 + 0.1193916907 + -0.0428630692 + 0.1828457202 + -0.1087180030 + -0.2755875933 + 0.1635788844 + -0.1311728407 + 0.2234732782 + 0.0453308770 + -0.1695942096 + 0.0734578471 + 0.2777828833 + 0.3518239925 + 0.3149402526 + -0.1020776868 + -0.0018102927 + -0.0841925464 + -0.3475796920 + -0.0614359881 + -0.0173959616 + -0.2201139334 + 0.3068266982 + -0.1870849136 + 0.2081511337 + -0.2182531626 + 0.0119838265 + 0.2779097228 + -0.2226652005 + -0.1972641867 + -0.2816928904 + 0.2027026714 + -0.0317034499 + 0.1584002960 + -0.0835987814 + -0.2507447726 + 0.1485452652 + -0.1285234181 + 0.1985215201 + 0.0252815204 + -0.1462479920 + 0.1061710106 + 0.2615168792 + 0.3190411164 + 0.3040925829 + -0.1159624381 + 0.0001291030 + -0.0632316360 + -0.3476567507 + -0.0255472805 + -0.0429594139 + -0.1967493733 + 0.3051696379 + -0.1925828267 + 0.1958443920 + -0.1599878518 + -0.0351903706 + 0.2858460422 + -0.2804803105 + -0.2025547375 + -0.3109033400 + 0.2896273477 + -0.0210740786 + 0.1381946558 + -0.0190471565 + -0.2470203699 + 0.1258011400 + -0.1270737538 + 0.1446474239 + -0.0150842574 + -0.1369235909 + 0.1252535242 + 0.2531461043 + 0.2734518615 + 0.2846556620 + -0.1274301584 + 0.0236617376 + -0.0434581300 + -0.0095099997 + -0.0125470739 + 0.3769123332 + 0.4181973729 + -0.1877458675 + 0.0974096845 + -0.0341234472 + 0.1002857480 + 0.0526434195 + 0.0201184862 + 0.2458507782 + 0.1285541866 + -0.2957878269 + 0.2673008441 + 0.0960055420 + -0.1377200117 + 0.1425864446 + -0.1371507029 + 0.0124232473 + -0.0511692339 + 0.2720752153 + -0.3188643047 + -0.2747704135 + -0.1426036890 + 0.2597064056 + -0.2554393688 + 0.1822420289 + 0.5278401179 + 0.0980614948 + -0.2023173027 + -0.0346307314 + 0.1454586515 + 0.0499358161 + -0.3025620612 + -0.0615975991 + -0.1344299547 + -0.2200005758 + 0.0613286471 + -0.0095641876 + 0.1077087090 + 0.0238586352 + 0.0900418907 + 0.1739544847 + -0.0403015175 + 0.0633257879 + 0.0598231882 + -0.0043880669 + 0.4304185740 + -0.2331181875 + 0.1449090428 + -0.2454187095 + -0.1682876393 + 0.1509626947 + -0.3338329016 + 0.1650067521 + 0.1653432182 + -0.3073306576 + 0.3124937274 + -0.1521119233 + 0.0447478080 + -0.1095822516 + -0.0238035401 + -0.0025984171 + -0.1025755475 + -0.0615939344 + -0.1482717020 + -0.0578191435 + 0.0915471638 + -0.0423972689 + 0.0441757511 + 0.1113012611 + -0.1172166503 + 0.2325309272 + -0.0895939091 + 0.1005929196 + -0.1384167043 + 0.2122254593 + 0.0714664070 + -0.2705822901 + 0.0118268280 + -0.2193245726 + 0.2431070294 + 0.1141446596 + -0.1867606865 + 0.1935099930 + 0.2209813140 + -0.2529433949 + 0.1440143975 + -0.0722829562 + -0.0598002212 + 0.0208649888 + 0.0577711911 + 0.0328625300 + -0.4509728043 + -0.1559953040 + -0.1223170768 + -0.2639953341 + 0.0548075896 + 0.0576850840 + 0.0786432581 + -0.0760044592 + 0.2492190636 + 0.0083271687 + 0.0283693425 + 0.0978297844 + -0.1222856258 + -0.0651284791 + -0.0178319910 + -0.0658492086 + -0.0677102135 + -0.1473605241 + -0.0197504678 + 0.0986096003 + -0.0466665163 + 0.0264603481 + 0.1290190457 + -0.1591221726 + 0.2329792336 + -0.0948194226 + 0.1127973166 + -0.2122030043 + -0.0036133367 + 0.2592597572 + -0.2275641658 + -0.0352099798 + -0.0510248230 + 0.2101184628 + 0.0068438583 + -0.1914768435 + 0.1580744693 + 0.3367138970 + -0.2758308964 + 0.1194249955 + -0.1189355850 + -0.0268126611 + 0.9203075660 + 0.7456691833 + 0.2222706793 + -0.1988471649 + 0.3739655052 + -0.3294855879 + 0.5728060471 + 0.0393707195 + 0.6439223591 + 0.5441672350 + -0.0135455178 + 0.6243344121 + -0.1346168015 + 0.4979660549 + -0.7870518947 + -0.5332850238 + -0.3587958597 + -0.1479196713 + -0.6215149074 + -0.7771744116 + -0.5163484113 + -0.1940326928 + 0.3175103040 + 0.4954133086 + -0.2761520547 + 0.3831963000 + 0.4605532208 + 0.3860955709 + 0.0378062514 + -0.1707804695 + -0.0435508038 + -0.0810929828 + -0.4526255338 + 0.2463436433 + -0.3273868010 + 0.3637041064 + 0.0724031602 + -0.1624640494 + 0.1892663892 + -0.1521606342 + 0.2815898854 + 0.1367806931 + -0.2829098452 + -0.0888158292 + -0.4768318121 + -0.0812336748 + 0.0034283591 + 1.0013113650 + 0.4150497899 + -0.1063706595 + 0.2857364395 + 0.0628422180 + -0.5849189818 + 0.3915753066 + -0.3741713347 + -0.1918341851 + -0.1663933130 + 0.2835631780 + -0.2939765787 + -0.2276334491 + 0.1039590962 + -0.3242652545 + 0.0186193017 + -0.1433616691 + -0.1613015297 + 0.0605507977 + -0.3616662631 + 0.0177685095 + -0.7604765543 + 0.0476406693 + 0.3468828079 + 0.2581321661 + -0.1937871932 + 0.2621700413 + 0.4630765087 + 0.8510017645 + 0.3689454032 + -0.4602175172 + -0.0066761804 + 0.7722044785 + -0.0305925950 + -0.7111077469 + -0.2776830879 + -0.5123830560 + 1.0439249658 + 0.2048119234 + -0.2821199655 + 0.2264540283 + -0.3373758126 + -0.3064677507 + 0.7312395462 + -0.0528935699 + 0.6398342791 + 0.3253160435 + -0.3344819542 + -0.2014156839 + -0.7466067836 + 0.0710261411 + -1.2018333087 + 0.6152880326 + 0.3473916962 + 0.5407951540 + 0.0516084216 + 0.1278888061 + 0.6017158483 + -0.1417335912 + 0.2143850072 + -0.1118223674 + -0.4201007154 + -0.4666319341 + 0.5337375625 + 0.3218953867 + 0.0944373628 + -0.9002175948 + 0.2591672154 + -0.3000104463 + 0.4861039688 + 0.0952490403 + -0.3920374309 + 0.0247337474 + -0.5106625667 + -0.1015746734 + 0.4126996028 + 0.1906749269 + 0.7667360527 + -0.2519091950 + -0.2538368872 + -0.3091588395 + 0.1743960227 + -0.0738386990 + 0.0954615004 + -0.6309371822 + 0.2845880292 + -0.0026901912 + -0.1206545296 + 0.0758079075 + 0.0010136892 + 0.1490356550 + 0.0021429510 + 0.1603305471 + -0.2690907146 + 0.0072183932 + 0.2317995676 + 0.3841513421 + -0.1435027077 + 0.1843797288 + 0.8279229355 + 0.1612532146 + 0.1261892740 + 0.0960014594 + -0.2441902221 + -0.0871481995 + 0.5670319559 + 0.1439771996 + 0.0873918284 + 0.5928485078 + 0.5222145033 + -0.2947982040 + 0.1572202719 + 0.1069671383 + -0.7922665695 + -0.1772334153 + -0.3776175949 + 0.2032090117 + -0.1847832635 + -0.1930693654 + -0.2188837767 + 0.3509390016 + -0.2170035072 + -0.4627849794 + 0.4561667716 + -0.3401245781 + -0.0231144919 + 0.1302318702 + -0.4121202672 + -0.5001609206 + 0.0843134021 + -0.0926861702 + 0.3255728108 + -0.1711697918 + -0.8780680929 + -0.3413916248 + 0.3916863656 + -0.6500525270 + -0.4044179063 + 0.2977145371 + -0.3145119048 + 0.5759574510 + 0.8617288100 + -0.4371884938 + 0.3023348726 + -0.3238457119 + 0.2568039620 + 0.0640803265 + 0.6770661325 + -0.2782708301 + -0.2097110502 + -0.1415992491 + -0.0746808521 + 0.4398888003 + -0.4949939471 + -0.2431396059 + -0.4795168393 + -0.0108472702 + 0.5038791106 + 0.5240696579 + -0.9252031009 + 0.3309561660 + 0.1440836156 + -0.3944453019 + 0.2948833127 + 0.0129818495 + 0.4223860733 + 0.0957712177 + 0.5006578292 + -0.2747709559 + -0.5699756136 + -0.7476578080 + 0.3753346881 + 0.4670965348 + 0.3435678002 + 0.0800265005 + -0.0211998040 + 0.0347383614 + 0.2070381583 + 0.0176409642 + -0.0088772683 + -0.6111740774 + -0.0290809661 + -0.3306605622 + 0.4799933221 + 0.1060321019 + -0.1373112089 + -0.5419840819 + -0.3688590619 + -0.1731587211 + -0.6552664178 + 0.1983996951 + -0.1075821292 + -0.0350305109 + -0.0159929994 + -0.1398821349 + 0.0720797163 + 0.0554322662 + 0.2405258084 + -0.2998280663 + 0.2220944588 + -0.2774169468 + 0.4108718462 + 0.0168266678 + 0.1893295294 + 0.2570022134 + -0.4562349824 + 0.0733776332 + -0.5885666954 + -0.0412252054 + 0.0377403884 + -1.0664772437 + -0.1060277409 + -0.2698892553 + 0.2826469476 + -0.2529006758 + -0.6399482527 + 1.3647214921 + -0.2285785734 + 0.1962570917 + 0.2684972608 + -0.1470008551 + -0.0341685014 + 0.2593568604 + 0.2522317733 diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/carbon-chain.data b/examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/carbon-chain.data new file mode 100644 index 0000000000..7a9aee1da2 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/carbon-chain.data @@ -0,0 +1,24 @@ +Carbon chain, first structure from input.data + +12 atoms + +2 atom types + + -12.94 12.67 xlo xhi + -0.36 1.20 ylo yhi + -0.67 1.17 zlo zhi + +Atoms + +1 2 1.17284095486 -0.172504222684 -0.667448516865 +2 2 -1.1595434822 -0.350641000445 -0.467598107194 +3 2 3.72594054969 -0.0837975179097 -0.229777168673 +4 2 -3.69146983116 -0.334172643167 -0.21088223315 +5 2 6.07758586771 -0.166745226042 -0.145024035228 +6 2 -6.06809789367 -0.00253733508489 -0.0705357610724 +7 2 8.59164353464 -0.0806915075831 0.402236831619 +8 2 -8.60892564573 0.117192245354 0.0982851777904 +9 2 10.8705405815 0.51581338865 0.435826522093 +10 2 -10.8879581104 0.411807821319 0.694948565342 +11 1 12.661965991 1.19502446714 1.1691448209 +12 1 -12.9307322131 0.525058551796 0.728011456903 diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/log.lammps b/examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/log.lammps new file mode 100644 index 0000000000..23da3e7f91 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/log.lammps @@ -0,0 +1,994 @@ +LAMMPS (29 Oct 2020) +############################################################################### +# MD simulation for carbon chain +############################################################################### + +############################################################################### +# VARIABLES +############################################################################### +clear +# Configuration files +variable cfgFile string "carbon-chain.data" +# Timesteps +variable numSteps equal 5 +variable dt equal 0.0005 +# NN +variable nnpCutoff equal 8.01 +variable nnpDir string "nnp-data" +# Masses +variable mass_H equal 1.00794 +variable mass_C equal 12.0107 + +############################################################################### +# GENERAL SETUP +############################################################################### +units metal +boundary s s s +atom_style atomic +read_data ${cfgFile} +read_data carbon-chain.data +Reading data file ... + orthogonal box = (-12.940000 -0.36 -0.67) to (12.670000 1.2000000 1.1700000) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 12 atoms + read_data CPU = 0.000 seconds +mass 1 ${mass_H} +mass 1 1.00794 +mass 2 ${mass_C} +mass 2 12.0107 +timestep ${dt} +timestep 0.0005 +thermo 1 + +############################################################################### +# NN +############################################################################### +pair_style nnp dir ${nnpDir} showew no showewsum 10 resetew no maxew 100 cflength 1.0 cfenergy 1.0 emap "1:H,2:C" +pair_style nnp dir nnp-data showew no showewsum 10 resetew no maxew 100 cflength 1.0 cfenergy 1.0 emap "1:H,2:C" +pair_coeff * * ${nnpCutoff} +pair_coeff * * 8.01 + +############################################################################### +# INTEGRATOR +############################################################################### +fix INT all nve +#dump 1 all atom 1 traj.dump + +############################################################################### +# SIMULATION +############################################################################### +run ${numSteps} +run 5 + +******************************************************************************* + +WELCOME TO n²p², A SOFTWARE PACKAGE FOR NEURAL NETWORK POTENTIALS! +------------------------------------------------------------------ + +n²p² version : v2.1.1-43-g417919d +------------------------------------------------------------ +Git branch : 4G-HDNNP-prediction +Git revision : 417919d7ff1bc727b4f9032afc6a574811f7a75b +Compile date/time : Feb 27 2021 23:33:56 +------------------------------------------------------------ + +Please cite the following papers when publishing results obtained with n²p²: +------------------------------------------------------------------------------- + * General citation for n²p² and the LAMMPS interface: + + Singraber, A.; Behler, J.; Dellago, C. + Library-Based LAMMPS Implementation of High-Dimensional + Neural Network Potentials. + J. Chem. Theory Comput. 2019 15 (3), 1827–1840. + https://doi.org/10.1021/acs.jctc.8b00770 +------------------------------------------------------------------------------- + * Additionally, if you use the NNP training features of n²p²: + + Singraber, A.; Morawietz, T.; Behler, J.; Dellago, C. + Parallel Multistream Training of High-Dimensional Neural + Network Potentials. + J. Chem. Theory Comput. 2019, 15 (5), 3075–3092. + https://doi.org/10.1021/acs.jctc.8b01092 +------------------------------------------------------------------------------- + * Additionally, if polynomial symmetry functions are used: + + Bircher, M. P.; Singraber, A.; Dellago, C. + Improved Description of Atomic Environments Using Low-Cost + Polynomial Functions with Compact Support. + arXiv:2010.14414 [cond-mat, physics:physics] 2020. + https://arxiv.org/abs/2010.14414 +******************************************************************************* + +*** SETUP: SETTINGS FILE ****************************************************** + +Settings file name: nnp-data/input.nn +Read 185 lines. +WARNING: Unknown keyword "bond_threshold" at line 34. +WARNING: Unknown keyword "calculate_forces" at line 183. +WARNING: Unknown keyword "energy_threshold" at line 33. +WARNING: Unknown keyword "fitting_unit" at line 148. +WARNING: Unknown keyword "initial_hardness" at line 29. +WARNING: Unknown keyword "initial_hardness" at line 30. +WARNING: Unknown keyword "kalman_lambda_charge" at line 156. +WARNING: Unknown keyword "kalman_nue_charge" at line 157. +WARNING: Unknown keyword "mix_all_points" at line 145. +WARNING: Unknown keyword "optmode_short_energy" at line 152. +WARNING: Unknown keyword "optmode_short_force" at line 153. +WARNING: Unknown keyword "points_in_memory" at line 144. +WARNING: Unknown keyword "random_number_type" at line 25. +WARNING: Unknown keyword "regularize_fit_param" at line 173. +WARNING: Unknown keyword "remove_atom_energies" at line 26. +WARNING: Unknown keyword "runner_mode" at line 20. +WARNING: Unknown keyword "use_electrostatics" at line 17. +WARNING: Unknown keyword "use_short_nn" at line 18. +WARNING: 18 problems detected (0 critical). +Found 113 lines with keywords. +This settings file defines a NNP with electrostatics and +non-local charge transfer (4G-HDNNP). +******************************************************************************* + +*** SETUP: NORMALIZATION ****************************************************** + +Data set normalization is not used. +******************************************************************************* + +*** SETUP: ELEMENT MAP ******************************************************** + +Number of element strings found: 2 +Element 0: H ( 1) +Element 1: C ( 6) +******************************************************************************* + +*** SETUP: ELEMENTS *********************************************************** + +Number of elements is consistent: 2 +Atomic energy offsets per element: +Element 0: -4.58907306E-01 +Element 1: -3.77481119E+01 +Energy offsets are automatically subtracted from reference energies. +******************************************************************************* + +*** SETUP: ELECTROSTATICS ***************************************************** + +Atomic hardness file name format: nnp-data/hardness.%03zu.data +Atomic hardness for element H from file nnp-data/hardness.001.data: 8.89533120E-03 +Atomic hardness for element C from file nnp-data/hardness.006.data: 6.61189426E-02 + +Gaussian width of charge distribution per element: +Element 0: 5.85815056E-01 +Element 1: 1.37949997E+00 + +Ewald precision: 1.00000000E-06 + +Screening function information: +Inner radius : 4.80000000E+00 +Outer radius : 8.00000000E+00 +Transition region functional form: +x := (r - inner) / (outer - inner) +fs(x) := 1 - f(x) +CoreFunction::Type::COS (0): +f(x) := 1/2 * (cos(pi*x) + 1) +******************************************************************************* + +*** SETUP: CUTOFF FUNCTIONS *************************************************** + +Parameter alpha for inner cutoff: 0.000000 +Inner cutoff = Symmetry function cutoff * alpha +Equal cutoff function type for all symmetry functions: +CutoffFunction::CT_TANHU (2) +f(r) = tanh^3(1 - r/rc) +******************************************************************************* + +*** SETUP: SYMMETRY FUNCTIONS ************************************************* + +Abbreviations: +-------------- +ind .... Symmetry function index. +ec ..... Central atom element. +tp ..... Symmetry function type. +sbtp ... Symmetry function subtype (e.g. cutoff type). +e1 ..... Neighbor 1 element. +e2 ..... Neighbor 2 element. +eta .... Gaussian width eta. +rs/rl... Shift distance of Gaussian or left cutoff radius for polynomial. +angl.... Left cutoff angle for polynomial. +angr.... Right cutoff angle for polynomial. +la ..... Angle prefactor lambda. +zeta ... Angle term exponent zeta. +rc ..... Cutoff radius / right cutoff radius for polynomial. +a ...... Free parameter alpha (e.g. cutoff alpha). +ln ..... Line number in settings file. + +Short range atomic symmetry functions element H : +------------------------------------------------------------------------------------------------- + ind ec tp sbtp e1 e2 eta rs/rl rc angl angr la zeta a ln +------------------------------------------------------------------------------------------------- + 1 H 2 ct2 H 0.000E+00 0.000E+00 8.000E+00 0.00 59 + 2 H 2 ct2 C 0.000E+00 0.000E+00 8.000E+00 0.00 74 + 3 H 2 ct2 H 6.000E-03 0.000E+00 8.000E+00 0.00 60 + 4 H 2 ct2 H 1.100E-02 0.000E+00 8.000E+00 0.00 61 + 5 H 2 ct2 C 1.300E-02 0.000E+00 8.000E+00 0.00 75 + 6 H 2 ct2 H 1.800E-02 0.000E+00 8.000E+00 0.00 62 + 7 H 2 ct2 H 2.600E-02 0.000E+00 8.000E+00 0.00 63 + 8 H 2 ct2 C 2.900E-02 0.000E+00 8.000E+00 0.00 76 + 9 H 2 ct2 H 3.500E-02 0.000E+00 8.000E+00 0.00 64 + 10 H 2 ct2 C 5.400E-02 0.000E+00 8.000E+00 0.00 77 + 11 H 2 ct2 C 9.300E-02 0.000E+00 8.000E+00 0.00 78 + 12 H 2 ct2 C 1.610E-01 0.000E+00 8.000E+00 0.00 79 + 13 H 3 ct2 H C 0.000E+00 0.000E+00 8.000E+00 -1 1.0 0.00 134 + 14 H 3 ct2 C C 0.000E+00 0.000E+00 8.000E+00 -1 1.0 0.00 125 + 15 H 3 ct2 H C 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 130 + 16 H 3 ct2 C C 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 121 + 17 H 3 ct2 H C 0.000E+00 0.000E+00 8.000E+00 -1 2.0 0.00 135 + 18 H 3 ct2 C C 0.000E+00 0.000E+00 8.000E+00 -1 2.0 0.00 126 + 19 H 3 ct2 H C 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 131 + 20 H 3 ct2 C C 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 122 + 21 H 3 ct2 H C 0.000E+00 0.000E+00 8.000E+00 1 4.0 0.00 132 + 22 H 3 ct2 C C 0.000E+00 0.000E+00 8.000E+00 1 4.0 0.00 123 + 23 H 3 ct2 H C 0.000E+00 0.000E+00 8.000E+00 1 8.0 0.00 133 + 24 H 3 ct2 C C 0.000E+00 0.000E+00 8.000E+00 1 8.0 0.00 124 +------------------------------------------------------------------------------------------------- +Short range atomic symmetry functions element C : +------------------------------------------------------------------------------------------------- + ind ec tp sbtp e1 e2 eta rs/rl rc angl angr la zeta a ln +------------------------------------------------------------------------------------------------- + 1 C 2 ct2 H 0.000E+00 0.000E+00 8.000E+00 0.00 67 + 2 C 2 ct2 C 0.000E+00 0.000E+00 8.000E+00 0.00 82 + 3 C 2 ct2 C 1.000E-02 0.000E+00 8.000E+00 0.00 83 + 4 C 2 ct2 H 1.300E-02 0.000E+00 8.000E+00 0.00 68 + 5 C 2 ct2 C 2.300E-02 0.000E+00 8.000E+00 0.00 84 + 6 C 2 ct2 H 2.900E-02 0.000E+00 8.000E+00 0.00 69 + 7 C 2 ct2 C 4.100E-02 0.000E+00 8.000E+00 0.00 85 + 8 C 2 ct2 H 5.400E-02 0.000E+00 8.000E+00 0.00 70 + 9 C 2 ct2 C 6.500E-02 0.000E+00 8.000E+00 0.00 86 + 10 C 2 ct2 H 9.300E-02 0.000E+00 8.000E+00 0.00 71 + 11 C 2 ct2 C 1.030E-01 0.000E+00 8.000E+00 0.00 87 + 12 C 2 ct2 H 1.610E-01 0.000E+00 8.000E+00 0.00 72 + 13 C 3 ct2 H H 0.000E+00 0.000E+00 8.000E+00 -1 1.0 0.00 106 + 14 C 3 ct2 H C 0.000E+00 0.000E+00 8.000E+00 -1 1.0 0.00 115 + 15 C 3 ct2 C C 0.000E+00 0.000E+00 8.000E+00 -1 1.0 0.00 97 + 16 C 3 ct2 H H 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 102 + 17 C 3 ct2 H C 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 111 + 18 C 3 ct2 C C 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 93 + 19 C 3 ct2 H H 0.000E+00 0.000E+00 8.000E+00 -1 2.0 0.00 107 + 20 C 3 ct2 H C 0.000E+00 0.000E+00 8.000E+00 -1 2.0 0.00 116 + 21 C 3 ct2 C C 0.000E+00 0.000E+00 8.000E+00 -1 2.0 0.00 98 + 22 C 3 ct2 H H 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 103 + 23 C 3 ct2 H C 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 112 + 24 C 3 ct2 C C 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 94 + 25 C 3 ct2 H H 0.000E+00 0.000E+00 8.000E+00 -1 4.0 0.00 108 + 26 C 3 ct2 H C 0.000E+00 0.000E+00 8.000E+00 -1 4.0 0.00 117 + 27 C 3 ct2 C C 0.000E+00 0.000E+00 8.000E+00 -1 4.0 0.00 99 + 28 C 3 ct2 H H 0.000E+00 0.000E+00 8.000E+00 1 4.0 0.00 104 + 29 C 3 ct2 H C 0.000E+00 0.000E+00 8.000E+00 1 4.0 0.00 113 + 30 C 3 ct2 C C 0.000E+00 0.000E+00 8.000E+00 1 4.0 0.00 95 + 31 C 3 ct2 H H 0.000E+00 0.000E+00 8.000E+00 -1 8.0 0.00 109 + 32 C 3 ct2 H C 0.000E+00 0.000E+00 8.000E+00 -1 8.0 0.00 118 + 33 C 3 ct2 C C 0.000E+00 0.000E+00 8.000E+00 -1 8.0 0.00 100 + 34 C 3 ct2 H H 0.000E+00 0.000E+00 8.000E+00 1 8.0 0.00 105 + 35 C 3 ct2 H C 0.000E+00 0.000E+00 8.000E+00 1 8.0 0.00 114 + 36 C 3 ct2 C C 0.000E+00 0.000E+00 8.000E+00 1 8.0 0.00 96 +------------------------------------------------------------------------------------------------- +Minimum cutoff radius for element H: 8.000000 +Minimum cutoff radius for element C: 8.000000 +Maximum cutoff radius (global) : 8.000000 +******************************************************************************* + +*** SETUP: SYMMETRY FUNCTION MEMORY ******************************************* + +Symmetry function derivatives memory table for element H : +------------------------------------------------------------------------------- +Relevant symmetry functions for neighbors with element: +- H: 12 of 24 ( 50.0 %) +- C: 18 of 24 ( 75.0 %) +------------------------------------------------------------------------------- +Symmetry function derivatives memory table for element C : +------------------------------------------------------------------------------- +Relevant symmetry functions for neighbors with element: +- H: 22 of 36 ( 61.1 %) +- C: 22 of 36 ( 61.1 %) +------------------------------------------------------------------------------- +******************************************************************************* + +*** SETUP: SYMMETRY FUNCTION CACHE ******************************************** + +Element H: in total 4 caches, used 15.00 times on average. +Element C: in total 4 caches, used 22.00 times on average. +******************************************************************************* + +*** SETUP: SYMMETRY FUNCTION GROUPS ******************************************* + +Abbreviations: +-------------- +ind .... Symmetry function index. +ec ..... Central atom element. +tp ..... Symmetry function type. +sbtp ... Symmetry function subtype (e.g. cutoff type). +e1 ..... Neighbor 1 element. +e2 ..... Neighbor 2 element. +eta .... Gaussian width eta. +rs/rl... Shift distance of Gaussian or left cutoff radius for polynomial. +angl.... Left cutoff angle for polynomial. +angr.... Right cutoff angle for polynomial. +la ..... Angle prefactor lambda. +zeta ... Angle term exponent zeta. +rc ..... Cutoff radius / right cutoff radius for polynomial. +a ...... Free parameter alpha (e.g. cutoff alpha). +ln ..... Line number in settings file. +mi ..... Member index. +sfi .... Symmetry function index. +e ...... Recalculate exponential term. + +Short range atomic symmetry function groups element H : +---------------------------------------------------------------------------------------------------------- + ind ec tp sbtp e1 e2 eta rs/rl rc angl angr la zeta a ln mi sfi e +---------------------------------------------------------------------------------------------------------- + 1 H 2 ct2 H * * 8.000E+00 0.00 * * * + - - - - - 0.000E+00 0.000E+00 - - 59 1 1 + - - - - - 6.000E-03 0.000E+00 - - 60 2 3 + - - - - - 1.100E-02 0.000E+00 - - 61 3 4 + - - - - - 1.800E-02 0.000E+00 - - 62 4 6 + - - - - - 2.600E-02 0.000E+00 - - 63 5 7 + - - - - - 3.500E-02 0.000E+00 - - 64 6 9 + 2 H 2 ct2 C * * 8.000E+00 0.00 * * * + - - - - - 0.000E+00 0.000E+00 - - 74 1 2 + - - - - - 1.300E-02 0.000E+00 - - 75 2 5 + - - - - - 2.900E-02 0.000E+00 - - 76 3 8 + - - - - - 5.400E-02 0.000E+00 - - 77 4 10 + - - - - - 9.300E-02 0.000E+00 - - 78 5 11 + - - - - - 1.610E-01 0.000E+00 - - 79 6 12 + 3 H 3 ct2 H C * * 8.000E+00 * * 0.00 * * * * + - - - - - - 0.000E+00 0.000E+00 - -1 1.0 - 134 1 13 1 + - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 130 2 15 0 + - - - - - - 0.000E+00 0.000E+00 - -1 2.0 - 135 3 17 0 + - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 131 4 19 0 + - - - - - - 0.000E+00 0.000E+00 - 1 4.0 - 132 5 21 0 + - - - - - - 0.000E+00 0.000E+00 - 1 8.0 - 133 6 23 0 + 4 H 3 ct2 C C * * 8.000E+00 * * 0.00 * * * * + - - - - - - 0.000E+00 0.000E+00 - -1 1.0 - 125 1 14 1 + - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 121 2 16 0 + - - - - - - 0.000E+00 0.000E+00 - -1 2.0 - 126 3 18 0 + - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 122 4 20 0 + - - - - - - 0.000E+00 0.000E+00 - 1 4.0 - 123 5 22 0 + - - - - - - 0.000E+00 0.000E+00 - 1 8.0 - 124 6 24 0 +---------------------------------------------------------------------------------------------------------- +Short range atomic symmetry function groups element C : +---------------------------------------------------------------------------------------------------------- + ind ec tp sbtp e1 e2 eta rs/rl rc angl angr la zeta a ln mi sfi e +---------------------------------------------------------------------------------------------------------- + 1 C 2 ct2 H * * 8.000E+00 0.00 * * * + - - - - - 0.000E+00 0.000E+00 - - 67 1 1 + - - - - - 1.300E-02 0.000E+00 - - 68 2 4 + - - - - - 2.900E-02 0.000E+00 - - 69 3 6 + - - - - - 5.400E-02 0.000E+00 - - 70 4 8 + - - - - - 9.300E-02 0.000E+00 - - 71 5 10 + - - - - - 1.610E-01 0.000E+00 - - 72 6 12 + 2 C 2 ct2 C * * 8.000E+00 0.00 * * * + - - - - - 0.000E+00 0.000E+00 - - 82 1 2 + - - - - - 1.000E-02 0.000E+00 - - 83 2 3 + - - - - - 2.300E-02 0.000E+00 - - 84 3 5 + - - - - - 4.100E-02 0.000E+00 - - 85 4 7 + - - - - - 6.500E-02 0.000E+00 - - 86 5 9 + - - - - - 1.030E-01 0.000E+00 - - 87 6 11 + 3 C 3 ct2 H H * * 8.000E+00 * * 0.00 * * * * + - - - - - - 0.000E+00 0.000E+00 - -1 1.0 - 106 1 13 1 + - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 102 2 16 0 + - - - - - - 0.000E+00 0.000E+00 - -1 2.0 - 107 3 19 0 + - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 103 4 22 0 + - - - - - - 0.000E+00 0.000E+00 - -1 4.0 - 108 5 25 0 + - - - - - - 0.000E+00 0.000E+00 - 1 4.0 - 104 6 28 0 + - - - - - - 0.000E+00 0.000E+00 - -1 8.0 - 109 7 31 0 + - - - - - - 0.000E+00 0.000E+00 - 1 8.0 - 105 8 34 0 + 4 C 3 ct2 H C * * 8.000E+00 * * 0.00 * * * * + - - - - - - 0.000E+00 0.000E+00 - -1 1.0 - 115 1 14 1 + - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 111 2 17 0 + - - - - - - 0.000E+00 0.000E+00 - -1 2.0 - 116 3 20 0 + - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 112 4 23 0 + - - - - - - 0.000E+00 0.000E+00 - -1 4.0 - 117 5 26 0 + - - - - - - 0.000E+00 0.000E+00 - 1 4.0 - 113 6 29 0 + - - - - - - 0.000E+00 0.000E+00 - -1 8.0 - 118 7 32 0 + - - - - - - 0.000E+00 0.000E+00 - 1 8.0 - 114 8 35 0 + 5 C 3 ct2 C C * * 8.000E+00 * * 0.00 * * * * + - - - - - - 0.000E+00 0.000E+00 - -1 1.0 - 97 1 15 1 + - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 93 2 18 0 + - - - - - - 0.000E+00 0.000E+00 - -1 2.0 - 98 3 21 0 + - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 94 4 24 0 + - - - - - - 0.000E+00 0.000E+00 - -1 4.0 - 99 5 27 0 + - - - - - - 0.000E+00 0.000E+00 - 1 4.0 - 95 6 30 0 + - - - - - - 0.000E+00 0.000E+00 - -1 8.0 - 100 7 33 0 + - - - - - - 0.000E+00 0.000E+00 - 1 8.0 - 96 8 36 0 +---------------------------------------------------------------------------------------------------------- +******************************************************************************* + +*** SETUP: NEURAL NETWORKS **************************************************** + +Normalize neurons (all elements): 0 +------------------------------------------------------------------------------- +Atomic electronegativity NN for element H : +Number of weights : 600 +Number of biases : 31 +Number of connections: 631 +Architecture 24 15 15 1 +------------------------------------------------------------------------------- + 1 G t t l + 2 G t t + 3 G t t + 4 G t t + 5 G t t + 6 G t t + 7 G t t + 8 G t t + 9 G t t + 10 G t t + 11 G t t + 12 G t t + 13 G t t + 14 G t t + 15 G t t + 16 G + 17 G + 18 G + 19 G + 20 G + 21 G + 22 G + 23 G + 24 G +------------------------------------------------------------------------------- +Atomic electronegativity NN for element C : +Number of weights : 780 +Number of biases : 31 +Number of connections: 811 +Architecture 36 15 15 1 +------------------------------------------------------------------------------- + 1 G t t l + 2 G t t + 3 G t t + 4 G t t + 5 G t t + 6 G t t + 7 G t t + 8 G t t + 9 G t t + 10 G t t + 11 G t t + 12 G t t + 13 G t t + 14 G t t + 15 G t t + 16 G + 17 G + 18 G + 19 G + 20 G + 21 G + 22 G + 23 G + 24 G + 25 G + 26 G + 27 G + 28 G + 29 G + 30 G + 31 G + 32 G + 33 G + 34 G + 35 G + 36 G +------------------------------------------------------------------------------- +Atomic short range NN for element H : +Number of weights : 360 +Number of biases : 21 +Number of connections: 381 +Architecture 25 10 10 1 +------------------------------------------------------------------------------- + 1 G t t l + 2 G t t + 3 G t t + 4 G t t + 5 G t t + 6 G t t + 7 G t t + 8 G t t + 9 G t t + 10 G t t + 11 G + 12 G + 13 G + 14 G + 15 G + 16 G + 17 G + 18 G + 19 G + 20 G + 21 G + 22 G + 23 G + 24 G + 25 G +------------------------------------------------------------------------------- +Atomic short range NN for element C : +Number of weights : 480 +Number of biases : 21 +Number of connections: 501 +Architecture 37 10 10 1 +------------------------------------------------------------------------------- + 1 G t t l + 2 G t t + 3 G t t + 4 G t t + 5 G t t + 6 G t t + 7 G t t + 8 G t t + 9 G t t + 10 G t t + 11 G + 12 G + 13 G + 14 G + 15 G + 16 G + 17 G + 18 G + 19 G + 20 G + 21 G + 22 G + 23 G + 24 G + 25 G + 26 G + 27 G + 28 G + 29 G + 30 G + 31 G + 32 G + 33 G + 34 G + 35 G + 36 G + 37 G +------------------------------------------------------------------------------- +******************************************************************************* + +*** SETUP: SYMMETRY FUNCTION SCALING ****************************************** + +Equal scaling type for all symmetry functions: +Scaling type::ST_SCALECENTER (3) +Gs = Smin + (Smax - Smin) * (G - Gmean) / (Gmax - Gmin) +WARNING: Keyword "scale_min_short" not found. + Default value for Smin = 0.0. +WARNING: Keyword "scale_max_short" not found. + Default value for Smax = 1.0. +Smin = 0.000000 +Smax = 1.000000 +Symmetry function scaling statistics from file: nnp-data/scaling.data +------------------------------------------------------------------------------- + +Abbreviations: +-------------- +ind ..... Symmetry function index. +min ..... Minimum symmetry function value. +max ..... Maximum symmetry function value. +mean .... Mean symmetry function value. +sigma ... Standard deviation of symmetry function values. +sf ...... Scaling factor for derivatives. +Smin .... Desired minimum scaled symmetry function value. +Smax .... Desired maximum scaled symmetry function value. +t ....... Scaling type. + +Scaling data for symmetry functions element H : +------------------------------------------------------------------------------- + ind min max mean sigma sf Smin Smax t +------------------------------------------------------------------------------- + 1 0.00E+00 1.68E-01 5.14E-02 0.00E+00 5.94E+00 0.00 1.00 3 + 2 3.04E-01 4.17E-01 3.46E-01 0.00E+00 8.85E+00 0.00 1.00 3 + 3 0.00E+00 1.59E-01 4.77E-02 0.00E+00 6.27E+00 0.00 1.00 3 + 4 0.00E+00 1.52E-01 4.48E-02 0.00E+00 6.56E+00 0.00 1.00 3 + 5 2.70E-01 3.77E-01 3.12E-01 0.00E+00 9.35E+00 0.00 1.00 3 + 6 0.00E+00 1.43E-01 4.10E-02 0.00E+00 7.00E+00 0.00 1.00 3 + 7 0.00E+00 1.33E-01 3.71E-02 0.00E+00 7.53E+00 0.00 1.00 3 + 8 2.36E-01 3.37E-01 2.78E-01 0.00E+00 9.97E+00 0.00 1.00 3 + 9 0.00E+00 1.22E-01 3.31E-02 0.00E+00 8.18E+00 0.00 1.00 3 + 10 1.94E-01 2.86E-01 2.36E-01 0.00E+00 1.09E+01 0.00 1.00 3 + 11 1.46E-01 2.31E-01 1.88E-01 0.00E+00 1.18E+01 0.00 1.00 3 + 12 9.43E-02 1.67E-01 1.33E-01 0.00E+00 1.37E+01 0.00 1.00 3 + 13 0.00E+00 3.94E-03 7.66E-04 0.00E+00 2.54E+02 0.00 1.00 3 + 14 0.00E+00 2.18E-03 3.95E-04 0.00E+00 4.59E+02 0.00 1.00 3 + 15 0.00E+00 2.26E-02 6.69E-03 0.00E+00 4.42E+01 0.00 1.00 3 + 16 6.80E-03 1.48E-02 9.85E-03 0.00E+00 1.25E+02 0.00 1.00 3 + 17 0.00E+00 7.54E-04 1.18E-04 0.00E+00 1.33E+03 0.00 1.00 3 + 18 0.00E+00 3.07E-04 3.12E-05 0.00E+00 3.26E+03 0.00 1.00 3 + 19 0.00E+00 2.02E-02 6.04E-03 0.00E+00 4.96E+01 0.00 1.00 3 + 20 6.45E-03 1.30E-02 9.49E-03 0.00E+00 1.53E+02 0.00 1.00 3 + 21 0.00E+00 1.67E-02 5.00E-03 0.00E+00 5.97E+01 0.00 1.00 3 + 22 5.80E-03 1.11E-02 8.84E-03 0.00E+00 1.88E+02 0.00 1.00 3 + 23 0.00E+00 1.27E-02 3.57E-03 0.00E+00 7.90E+01 0.00 1.00 3 + 24 4.42E-03 1.10E-02 7.82E-03 0.00E+00 1.51E+02 0.00 1.00 3 +------------------------------------------------------------------------------- +Scaling data for symmetry functions element C : +------------------------------------------------------------------------------- + ind min max mean sigma sf Smin Smax t +------------------------------------------------------------------------------- + 1 0.00E+00 5.28E-01 8.65E-02 0.00E+00 1.89E+00 0.00 1.00 3 + 2 2.44E-01 5.76E-01 4.78E-01 0.00E+00 3.00E+00 0.00 1.00 3 + 3 2.20E-01 5.27E-01 4.38E-01 0.00E+00 3.26E+00 0.00 1.00 3 + 4 0.00E+00 5.04E-01 7.81E-02 0.00E+00 1.99E+00 0.00 1.00 3 + 5 1.95E-01 4.73E-01 3.93E-01 0.00E+00 3.59E+00 0.00 1.00 3 + 6 0.00E+00 4.75E-01 6.95E-02 0.00E+00 2.11E+00 0.00 1.00 3 + 7 1.66E-01 4.12E-01 3.41E-01 0.00E+00 4.07E+00 0.00 1.00 3 + 8 0.00E+00 4.33E-01 5.90E-02 0.00E+00 2.31E+00 0.00 1.00 3 + 9 1.36E-01 3.48E-01 2.86E-01 0.00E+00 4.72E+00 0.00 1.00 3 + 10 0.00E+00 3.76E-01 4.70E-02 0.00E+00 2.66E+00 0.00 1.00 3 + 11 1.02E-01 2.73E-01 2.22E-01 0.00E+00 5.83E+00 0.00 1.00 3 + 12 0.00E+00 2.93E-01 3.33E-02 0.00E+00 3.41E+00 0.00 1.00 3 + 13 0.00E+00 1.53E-02 6.08E-04 0.00E+00 6.55E+01 0.00 1.00 3 + 14 0.00E+00 2.04E-02 2.32E-03 0.00E+00 4.91E+01 0.00 1.00 3 + 15 0.00E+00 6.66E-03 3.99E-03 0.00E+00 1.50E+02 0.00 1.00 3 + 16 0.00E+00 9.28E-03 3.24E-04 0.00E+00 1.08E+02 0.00 1.00 3 + 17 0.00E+00 2.50E-02 2.80E-03 0.00E+00 4.00E+01 0.00 1.00 3 + 18 3.52E-03 1.25E-02 8.03E-03 0.00E+00 1.11E+02 0.00 1.00 3 + 19 0.00E+00 1.19E-02 4.30E-04 0.00E+00 8.39E+01 0.00 1.00 3 + 20 0.00E+00 1.56E-02 2.02E-03 0.00E+00 6.43E+01 0.00 1.00 3 + 21 0.00E+00 6.52E-03 3.94E-03 0.00E+00 1.53E+02 0.00 1.00 3 + 22 0.00E+00 3.82E-03 1.46E-04 0.00E+00 2.62E+02 0.00 1.00 3 + 23 0.00E+00 2.34E-02 2.50E-03 0.00E+00 4.27E+01 0.00 1.00 3 + 24 3.51E-03 1.24E-02 7.98E-03 0.00E+00 1.12E+02 0.00 1.00 3 + 25 0.00E+00 8.68E-03 2.29E-04 0.00E+00 1.15E+02 0.00 1.00 3 + 26 0.00E+00 1.07E-02 1.70E-03 0.00E+00 9.33E+01 0.00 1.00 3 + 27 0.00E+00 6.38E-03 3.88E-03 0.00E+00 1.57E+02 0.00 1.00 3 + 28 0.00E+00 1.76E-03 6.00E-05 0.00E+00 5.69E+02 0.00 1.00 3 + 29 0.00E+00 2.11E-02 2.32E-03 0.00E+00 4.74E+01 0.00 1.00 3 + 30 3.50E-03 1.23E-02 7.95E-03 0.00E+00 1.13E+02 0.00 1.00 3 + 31 0.00E+00 4.70E-03 6.92E-05 0.00E+00 2.13E+02 0.00 1.00 3 + 32 0.00E+00 1.07E-02 1.36E-03 0.00E+00 9.34E+01 0.00 1.00 3 + 33 0.00E+00 6.34E-03 3.76E-03 0.00E+00 1.58E+02 0.00 1.00 3 + 34 0.00E+00 9.43E-04 2.30E-05 0.00E+00 1.06E+03 0.00 1.00 3 + 35 0.00E+00 1.71E-02 2.11E-03 0.00E+00 5.84E+01 0.00 1.00 3 + 36 3.48E-03 1.22E-02 7.88E-03 0.00E+00 1.15E+02 0.00 1.00 3 +------------------------------------------------------------------------------- +******************************************************************************* + +*** SETUP: SYMMETRY FUNCTION STATISTICS *************************************** + +Equal symmetry function statistics for all elements. +Collect min/max/mean/sigma : 0 +Collect extrapolation warnings : 1 +Write extrapolation warnings immediately to stderr: 0 +Halt on any extrapolation warning : 0 +******************************************************************************* + +*** SETUP: NEURAL NETWORK WEIGHTS ********************************************* + +Electronegativity weight file name format: nnp-data/weightse.%03zu.data +Setting weights for element H from file: nnp-data/weightse.001.data +Setting weights for element C from file: nnp-data/weightse.006.data +Short range weight file name format: nnp-data/weights.%03zu.data +Setting weights for element H from file: nnp-data/weights.001.data +Setting weights for element C from file: nnp-data/weights.006.data +******************************************************************************* + +*** SETUP: LAMMPS INTERFACE *************************************************** + +Individual extrapolation warnings will not be shown. +Extrapolation warning summary will be shown every 10 timesteps. +The simulation will be stopped when 100 extrapolation warnings are exceeded. +Extrapolation warnings are accumulated over all time steps. +------------------------------------------------------------------------------- +CAUTION: If the LAMMPS unit system differs from the one used + during NN training, appropriate conversion factors + must be provided (see keywords cflength and cfenergy). + +Length unit conversion factor: 1.0000000000000000E+00 +Energy unit conversion factor: 1.0000000000000000E+00 + +Checking consistency of cutoff radii (in LAMMPS units): +LAMMPS Cutoff (via pair_coeff) : 8.010E+00 +Maximum symmetry function cutoff: 8.000E+00 +Cutoff radii are consistent. +------------------------------------------------------------------------------- +Element mapping string from LAMMPS to n2p2: "1:H,2:C" + +CAUTION: Please ensure that this mapping between LAMMPS + atom types and NNP elements is consistent: + +--------------------------- +LAMMPS type | NNP element +--------------------------- + 1 <-> H ( 1) + 2 <-> C ( 6) +--------------------------- + +NNP setup for LAMMPS completed. +******************************************************************************* +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.01 + ghost atom cutoff = 10.01 + binsize = 5.005, bins = 6 1 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair nnp, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:963) +Atom 0 ( C) chi: -1.46678106E-01 +Atom 1 ( C) chi: -1.62293124E-01 +Atom 2 ( H) chi: -2.28364821E-01 +Atom 3 ( C) chi: -1.49337351E-01 +Atom 4 ( C) chi: -1.48569008E-01 +Atom 5 ( C) chi: -1.50037876E-01 +Atom 6 ( C) chi: -1.49461645E-01 +Atom 7 ( C) chi: -1.49033407E-01 +Atom 8 ( C) chi: -1.48516909E-01 +Atom 9 ( C) chi: -1.46830562E-01 +Atom 10 ( C) chi: -1.60724572E-01 +Atom 11 ( H) chi: -2.25977980E-01 +Solve relative error: -NAN +Atom 0 ( C) q: -NAN +Atom 1 ( C) q: -NAN +Atom 2 ( H) q: -NAN +Atom 3 ( C) q: -NAN +Atom 4 ( C) q: -NAN +Atom 5 ( C) q: -NAN +Atom 6 ( C) q: -NAN +Atom 7 ( C) q: -NAN +Atom 8 ( C) q: -NAN +Atom 9 ( C) q: -NAN +Atom 10 ( C) q: -NAN +Atom 11 ( H) q: -NAN +Total charge: -NAN (ref: 0.00000000E+00) +Electrostatic energy: -NAN +Atom 0 ( C) energy: -NAN +Atom 1 ( C) energy: -NAN +Atom 2 ( H) energy: -NAN +Atom 3 ( C) energy: -NAN +Atom 4 ( C) energy: -NAN +Atom 5 ( C) energy: -NAN +Atom 6 ( C) energy: -NAN +Atom 7 ( C) energy: -NAN +Atom 8 ( C) energy: -NAN +Atom 9 ( C) energy: -NAN +Atom 10 ( C) energy: -NAN +Atom 11 ( H) energy: -NAN +### NNP EW SUMMARY ### TS: 0 EW 0 EWPERSTEP 0.000E+00 +Per MPI rank memory allocation (min/avg/max) = 3.063 | 3.063 | 3.063 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 0 -nan 0 -nan 0 72.695271 +Atom 0 ( C) chi: -1.46678106E-01 +Atom 1 ( C) chi: -1.62293124E-01 +Atom 2 ( H) chi: -2.28364821E-01 +Atom 3 ( C) chi: -1.49337351E-01 +Atom 4 ( C) chi: -1.48569008E-01 +Atom 5 ( C) chi: -1.50037876E-01 +Atom 6 ( C) chi: -1.49461645E-01 +Atom 7 ( C) chi: -1.49033407E-01 +Atom 8 ( C) chi: -1.48516909E-01 +Atom 9 ( C) chi: -1.46830562E-01 +Atom 10 ( C) chi: -1.60724572E-01 +Atom 11 ( H) chi: -2.25977980E-01 +Solve relative error: -NAN +Atom 0 ( C) q: -NAN +Atom 1 ( C) q: -NAN +Atom 2 ( H) q: -NAN +Atom 3 ( C) q: -NAN +Atom 4 ( C) q: -NAN +Atom 5 ( C) q: -NAN +Atom 6 ( C) q: -NAN +Atom 7 ( C) q: -NAN +Atom 8 ( C) q: -NAN +Atom 9 ( C) q: -NAN +Atom 10 ( C) q: -NAN +Atom 11 ( H) q: -NAN +Total charge: -NAN (ref: 0.00000000E+00) +Electrostatic energy: -NAN +Atom 0 ( C) energy: -NAN +Atom 1 ( C) energy: -NAN +Atom 2 ( H) energy: -NAN +Atom 3 ( C) energy: -NAN +Atom 4 ( C) energy: -NAN +Atom 5 ( C) energy: -NAN +Atom 6 ( C) energy: -NAN +Atom 7 ( C) energy: -NAN +Atom 8 ( C) energy: -NAN +Atom 9 ( C) energy: -NAN +Atom 10 ( C) energy: -NAN +Atom 11 ( H) energy: -NAN + 1 0 -nan 0 -nan 0 72.695271 +Atom 0 ( C) chi: -1.46678106E-01 +Atom 1 ( C) chi: -1.62293124E-01 +Atom 2 ( H) chi: -2.28364821E-01 +Atom 3 ( C) chi: -1.49337351E-01 +Atom 4 ( C) chi: -1.48569008E-01 +Atom 5 ( C) chi: -1.50037876E-01 +Atom 6 ( C) chi: -1.49461645E-01 +Atom 7 ( C) chi: -1.49033407E-01 +Atom 8 ( C) chi: -1.48516909E-01 +Atom 9 ( C) chi: -1.46830562E-01 +Atom 10 ( C) chi: -1.60724572E-01 +Atom 11 ( H) chi: -2.25977980E-01 +Solve relative error: -NAN +Atom 0 ( C) q: -NAN +Atom 1 ( C) q: -NAN +Atom 2 ( H) q: -NAN +Atom 3 ( C) q: -NAN +Atom 4 ( C) q: -NAN +Atom 5 ( C) q: -NAN +Atom 6 ( C) q: -NAN +Atom 7 ( C) q: -NAN +Atom 8 ( C) q: -NAN +Atom 9 ( C) q: -NAN +Atom 10 ( C) q: -NAN +Atom 11 ( H) q: -NAN +Total charge: -NAN (ref: 0.00000000E+00) +Electrostatic energy: -NAN +Atom 0 ( C) energy: -NAN +Atom 1 ( C) energy: -NAN +Atom 2 ( H) energy: -NAN +Atom 3 ( C) energy: -NAN +Atom 4 ( C) energy: -NAN +Atom 5 ( C) energy: -NAN +Atom 6 ( C) energy: -NAN +Atom 7 ( C) energy: -NAN +Atom 8 ( C) energy: -NAN +Atom 9 ( C) energy: -NAN +Atom 10 ( C) energy: -NAN +Atom 11 ( H) energy: -NAN + 2 0 -nan 0 -nan 0 72.695271 +Atom 0 ( C) chi: -1.46678106E-01 +Atom 1 ( C) chi: -1.62293124E-01 +Atom 2 ( H) chi: -2.28364821E-01 +Atom 3 ( C) chi: -1.49337351E-01 +Atom 4 ( C) chi: -1.48569008E-01 +Atom 5 ( C) chi: -1.50037876E-01 +Atom 6 ( C) chi: -1.49461645E-01 +Atom 7 ( C) chi: -1.49033407E-01 +Atom 8 ( C) chi: -1.48516909E-01 +Atom 9 ( C) chi: -1.46830562E-01 +Atom 10 ( C) chi: -1.60724572E-01 +Atom 11 ( H) chi: -2.25977980E-01 +Solve relative error: -NAN +Atom 0 ( C) q: -NAN +Atom 1 ( C) q: -NAN +Atom 2 ( H) q: -NAN +Atom 3 ( C) q: -NAN +Atom 4 ( C) q: -NAN +Atom 5 ( C) q: -NAN +Atom 6 ( C) q: -NAN +Atom 7 ( C) q: -NAN +Atom 8 ( C) q: -NAN +Atom 9 ( C) q: -NAN +Atom 10 ( C) q: -NAN +Atom 11 ( H) q: -NAN +Total charge: -NAN (ref: 0.00000000E+00) +Electrostatic energy: -NAN +Atom 0 ( C) energy: -NAN +Atom 1 ( C) energy: -NAN +Atom 2 ( H) energy: -NAN +Atom 3 ( C) energy: -NAN +Atom 4 ( C) energy: -NAN +Atom 5 ( C) energy: -NAN +Atom 6 ( C) energy: -NAN +Atom 7 ( C) energy: -NAN +Atom 8 ( C) energy: -NAN +Atom 9 ( C) energy: -NAN +Atom 10 ( C) energy: -NAN +Atom 11 ( H) energy: -NAN + 3 0 -nan 0 -nan 0 72.695271 +Atom 0 ( C) chi: -1.46678106E-01 +Atom 1 ( C) chi: -1.62293124E-01 +Atom 2 ( H) chi: -2.28364821E-01 +Atom 3 ( C) chi: -1.49337351E-01 +Atom 4 ( C) chi: -1.48569008E-01 +Atom 5 ( C) chi: -1.50037876E-01 +Atom 6 ( C) chi: -1.49461645E-01 +Atom 7 ( C) chi: -1.49033407E-01 +Atom 8 ( C) chi: -1.48516909E-01 +Atom 9 ( C) chi: -1.46830562E-01 +Atom 10 ( C) chi: -1.60724572E-01 +Atom 11 ( H) chi: -2.25977980E-01 +Solve relative error: -NAN +Atom 0 ( C) q: -NAN +Atom 1 ( C) q: -NAN +Atom 2 ( H) q: -NAN +Atom 3 ( C) q: -NAN +Atom 4 ( C) q: -NAN +Atom 5 ( C) q: -NAN +Atom 6 ( C) q: -NAN +Atom 7 ( C) q: -NAN +Atom 8 ( C) q: -NAN +Atom 9 ( C) q: -NAN +Atom 10 ( C) q: -NAN +Atom 11 ( H) q: -NAN +Total charge: -NAN (ref: 0.00000000E+00) +Electrostatic energy: -NAN +Atom 0 ( C) energy: -NAN +Atom 1 ( C) energy: -NAN +Atom 2 ( H) energy: -NAN +Atom 3 ( C) energy: -NAN +Atom 4 ( C) energy: -NAN +Atom 5 ( C) energy: -NAN +Atom 6 ( C) energy: -NAN +Atom 7 ( C) energy: -NAN +Atom 8 ( C) energy: -NAN +Atom 9 ( C) energy: -NAN +Atom 10 ( C) energy: -NAN +Atom 11 ( H) energy: -NAN + 4 0 -nan 0 -nan 0 72.695271 +Atom 0 ( C) chi: -1.46678106E-01 +Atom 1 ( C) chi: -1.62293124E-01 +Atom 2 ( H) chi: -2.28364821E-01 +Atom 3 ( C) chi: -1.49337351E-01 +Atom 4 ( C) chi: -1.48569008E-01 +Atom 5 ( C) chi: -1.50037876E-01 +Atom 6 ( C) chi: -1.49461645E-01 +Atom 7 ( C) chi: -1.49033407E-01 +Atom 8 ( C) chi: -1.48516909E-01 +Atom 9 ( C) chi: -1.46830562E-01 +Atom 10 ( C) chi: -1.60724572E-01 +Atom 11 ( H) chi: -2.25977980E-01 +Solve relative error: -NAN +Atom 0 ( C) q: -NAN +Atom 1 ( C) q: -NAN +Atom 2 ( H) q: -NAN +Atom 3 ( C) q: -NAN +Atom 4 ( C) q: -NAN +Atom 5 ( C) q: -NAN +Atom 6 ( C) q: -NAN +Atom 7 ( C) q: -NAN +Atom 8 ( C) q: -NAN +Atom 9 ( C) q: -NAN +Atom 10 ( C) q: -NAN +Atom 11 ( H) q: -NAN +Total charge: -NAN (ref: 0.00000000E+00) +Electrostatic energy: -NAN +Atom 0 ( C) energy: -NAN +Atom 1 ( C) energy: -NAN +Atom 2 ( H) energy: -NAN +Atom 3 ( C) energy: -NAN +Atom 4 ( C) energy: -NAN +Atom 5 ( C) energy: -NAN +Atom 6 ( C) energy: -NAN +Atom 7 ( C) energy: -NAN +Atom 8 ( C) energy: -NAN +Atom 9 ( C) energy: -NAN +Atom 10 ( C) energy: -NAN +Atom 11 ( H) energy: -NAN + 5 0 -nan 0 -nan 0 72.695271 +Loop time of 0.00210395 on 1 procs for 5 steps with 12 atoms + +Performance: 102.664 ns/day, 0.234 hours/ns, 2376.482 timesteps/s +29.9% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0019988 | 0.0019988 | 0.0019988 | 0.0 | 95.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 4.048e-06 | 4.048e-06 | 4.048e-06 | 0.0 | 0.19 +Output | 7.6602e-05 | 7.6602e-05 | 7.6602e-05 | 0.0 | 3.64 +Modify | 6.668e-06 | 6.668e-06 | 6.668e-06 | 0.0 | 0.32 +Other | | 1.783e-05 | | | 0.85 + +Nlocal: 12.0000 ave 12 max 12 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0.00000 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0.00000 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 76.0000 ave 76 max 76 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 76 +Ave neighs/atom = 6.3333333 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/md-external.lmp b/examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/md-external.lmp new file mode 100644 index 0000000000..fba1715878 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/md-external.lmp @@ -0,0 +1,49 @@ +############################################################################### +# MD simulation for carbon chain +############################################################################### + +############################################################################### +# VARIABLES +############################################################################### +clear +# Configuration files +variable cfgFile string "carbon-chain.data" +# Timesteps +variable numSteps equal 5 +variable dt equal 0.0005 +# NN +variable nnpCutoff equal 8.01 +variable nnpDir string "nnp-data" +# Masses +variable mass_H equal 1.00794 +variable mass_C equal 12.0107 + +############################################################################### +# GENERAL SETUP +############################################################################### +units metal +boundary s s s +atom_style atomic +read_data ${cfgFile} +mass 1 ${mass_H} +mass 2 ${mass_C} +timestep ${dt} +thermo 1 + +############################################################################### +# NN +############################################################################### +pair_style nnp/external "H C" dir ${nnpDir} command "RuNNer-gaussian.x" cflength 1.0 cfenergy 1.0 +#pair_style nnp/external "H C" dir ${nnpDir} command "nnp-predict 0" cflength 1.0 cfenergy 1.0 +pair_coeff * * ${nnpCutoff} + +############################################################################### +# INTEGRATOR +############################################################################### +fix INT all nve +#dump 1 all atom 1 traj.dump + +############################################################################### +# SIMULATION +############################################################################### +run ${numSteps} diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/md.lmp b/examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/md.lmp new file mode 100644 index 0000000000..505292c365 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/md.lmp @@ -0,0 +1,48 @@ +############################################################################### +# MD simulation for carbon chain +############################################################################### + +############################################################################### +# VARIABLES +############################################################################### +clear +# Configuration files +variable cfgFile string "carbon-chain.data" +# Timesteps +variable numSteps equal 5 +variable dt equal 0.0005 +# NN +variable nnpCutoff equal 8.01 +variable nnpDir string "nnp-data" +# Masses +variable mass_H equal 1.00794 +variable mass_C equal 12.0107 + +############################################################################### +# GENERAL SETUP +############################################################################### +units metal +boundary s s s +atom_style atomic +read_data ${cfgFile} +mass 1 ${mass_H} +mass 2 ${mass_C} +timestep ${dt} +thermo 1 + +############################################################################### +# NN +############################################################################### +pair_style nnp dir ${nnpDir} showew no showewsum 10 resetew no maxew 100 cflength 1.0 cfenergy 1.0 emap "1:H,2:C" +pair_coeff * * ${nnpCutoff} + +############################################################################### +# INTEGRATOR +############################################################################### +fix INT all nve +#dump 1 all atom 1 traj.dump + +############################################################################### +# SIMULATION +############################################################################### +run ${numSteps} diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/nnp-data/hardness.001.data b/examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/nnp-data/hardness.001.data new file mode 100644 index 0000000000..60e1493e7c --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/nnp-data/hardness.001.data @@ -0,0 +1 @@ + 0.0088953312 diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/nnp-data/hardness.006.data b/examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/nnp-data/hardness.006.data new file mode 100644 index 0000000000..e8464ac99e --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/nnp-data/hardness.006.data @@ -0,0 +1 @@ + 0.0661189426 diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/nnp-data/input.nn b/examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/nnp-data/input.nn new file mode 100644 index 0000000000..a53e0fa164 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/nnp-data/input.nn @@ -0,0 +1,185 @@ +## ############################################################# +### This is the input file for RuNNer +### ############################################################# +### General remarks: +### - commands can be switched off by using the # character at the BEGINNING of the line +### - the input file can be structured by blank lines and comment lines +### - the order of the keywords is arbitrary +### - if keywords are missing, default values will be used and written to runner.out +### - if mandatory keywords or keyword options are missing, RuNNer will stop with an error message + +### THIS INPUT.NN IS AN EXAMPLE, IT IS NOT A REALISTIC CASE +### It contains only a subset of all keywords + +######################################################################################################################## +### general keywords +######################################################################################################################## +use_electrostatics +use_short_nn +nnp_gen 4 # nnp_type_gen --> nnp_gen +runner_mode 3 +parallel_mode 1 +number_of_elements 2 +elements C H +random_seed 10 +random_number_type 5 +remove_atom_energies +atom_energy H -0.458907306351869 +atom_energy C -37.748111931202914 +initial_hardness H 10.0 ## fixed_atomhardness--> initial_hardness +initial_hardness C 10.0 +fixed_gausswidth H 0.585815056466 +fixed_gausswidth C 1.379499971678 +energy_threshold 100.0d0 +bond_threshold 0.4d0 +ewald_prec 1.0e-6 # for optimal combination of ewald parameters +screen_electrostatics 4.8 8.0 +######################################################################################################################## +### NN structure of the electrostatic-range NN +######################################################################################################################## +global_hidden_layers_electrostatic 2 +global_nodes_electrostatic 15 15 +global_activation_electrostatic t t l +global_hidden_layers_short 2 +global_nodes_short 10 10 +global_activation_short t t l +## element_hidden_layers_electrostatic needs to take care !!! should check the output +######################################################################################################################## +### symmetry function generation ( mode 1): +######################################################################################################################## +test_fraction 0.1 + +######################################################################################################################## +### symmetry function definitions (all modes): +######################################################################################################################## +cutoff_type 2 + + +# radial H H +symfunction H 2 H 0.000000 0.000000 8.000000 +symfunction H 2 H 0.006000 0.000000 8.000000 +symfunction H 2 H 0.011000 0.000000 8.000000 +symfunction H 2 H 0.018000 0.000000 8.000000 +symfunction H 2 H 0.026000 0.000000 8.000000 +symfunction H 2 H 0.035000 0.000000 8.000000 + +#radial C H +symfunction C 2 H 0.000000 0.000000 8.000000 +symfunction C 2 H 0.013000 0.000000 8.000000 +symfunction C 2 H 0.029000 0.000000 8.000000 +symfunction C 2 H 0.054000 0.000000 8.000000 +symfunction C 2 H 0.093000 0.000000 8.000000 +symfunction C 2 H 0.161000 0.000000 8.000000 + +symfunction H 2 C 0.000000 0.000000 8.000000 +symfunction H 2 C 0.013000 0.000000 8.000000 +symfunction H 2 C 0.029000 0.000000 8.000000 +symfunction H 2 C 0.054000 0.000000 8.000000 +symfunction H 2 C 0.093000 0.000000 8.000000 +symfunction H 2 C 0.161000 0.000000 8.000000 + +# radial C C +symfunction C 2 C 0.000000 0.000000 8.000000 +symfunction C 2 C 0.010000 0.000000 8.000000 +symfunction C 2 C 0.023000 0.000000 8.000000 +symfunction C 2 C 0.041000 0.000000 8.000000 +symfunction C 2 C 0.065000 0.000000 8.000000 +symfunction C 2 C 0.103000 0.000000 8.000000 + + +# +# angular + +symfunction C 3 C C 0.0 1.0 1.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 C C 0.0 1.0 2.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 C C 0.0 1.0 4.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 C C 0.0 1.0 8.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 C C 0.0 -1.0 1.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 C C 0.0 -1.0 2.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 C C 0.0 -1.0 4.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 C C 0.0 -1.0 8.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff + +symfunction C 3 H H 0.0 1.0 1.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 H H 0.0 1.0 2.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 H H 0.0 1.0 4.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 H H 0.0 1.0 8.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 H H 0.0 -1.0 1.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 H H 0.0 -1.0 2.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 H H 0.0 -1.0 4.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 H H 0.0 -1.0 8.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff + +symfunction C 3 C H 0.0 1.0 1.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 C H 0.0 1.0 2.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 C H 0.0 1.0 4.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 C H 0.0 1.0 8.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 C H 0.0 -1.0 1.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 C H 0.0 -1.0 2.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 C H 0.0 -1.0 4.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 C H 0.0 -1.0 8.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff + + +symfunction H 3 C C 0.0 1.0 1.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction H 3 C C 0.0 1.0 2.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction H 3 C C 0.0 1.0 4.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction H 3 C C 0.0 1.0 8.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction H 3 C C 0.0 -1.0 1.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction H 3 C C 0.0 -1.0 2.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +#symfunction H 3 C C 0.0 -1.0 4.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +#symfunction H 3 C C 0.0 -1.0 8.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff + +symfunction H 3 H C 0.0 1.0 1.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction H 3 H C 0.0 1.0 2.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction H 3 H C 0.0 1.0 4.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction H 3 H C 0.0 1.0 8.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction H 3 H C 0.0 -1.0 1.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction H 3 H C 0.0 -1.0 2.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +#symfunction H 3 H C 0.0 -1.0 4.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +#symfunction H 3 H C 0.0 -1.0 8.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff + + +######################################################################################################################## +### fitting (mode 2):general inputs for electrostatic range AND electrostatic part: +######################################################################################################################## +epochs 10 +points_in_memory 500 +mix_all_points +scale_symmetry_functions +center_symmetry_functions +fitting_unit eV +######################################################################################################################## +### fitting options ( mode 2): electrostatic range part only: +######################################################################################################################## +optmode_short_energy 1 +optmode_short_force 1 +short_energy_error_threshold 0.8 +short_force_error_threshold 0.8 +kalman_lambda_charge 0.98000 +kalman_nue_charge 0.99870 +kalman_lambda_short 0.98000 +kalman_nue_short 0.99870 +#use_old_weights_electrostatic +#force_update_scaling -1.0d0 +#electrostatic_energy_group 1 +#electrostatic_energy_fraction 1.00 +#electrostatic_force_group 1 + +short_force_fraction 0.025 +use_short_forces +weights_min -1.0 +weights_max 1.0 +precondition_weights +repeated_energy_update +nguyen_widrow_weights_short +regularize_fit_param 0.00001 ## 4G cases L2 regularization +######################################################################################################################## +### output options for mode 2 (fitting): +######################################################################################################################## +write_trainpoints +write_trainforces +#write_traincharges +######################################################################################################################## +### output options for mode 3 (prediction): +######################################################################################################################## +calculate_forces +#calculate_stress + diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/nnp-data/scaling.data b/examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/nnp-data/scaling.data new file mode 100644 index 0000000000..58924a796e --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/nnp-data/scaling.data @@ -0,0 +1,61 @@ + 1 1 0.000000000 0.168474325 0.051436597 + 1 2 0.304058579 0.417104776 0.345915594 + 1 3 0.000000000 0.159465228 0.047693255 + 1 4 0.000000000 0.152326768 0.044784312 + 1 5 0.270367239 0.377289298 0.312242885 + 1 6 0.000000000 0.142866546 0.041009575 + 1 7 0.000000000 0.132772126 0.037086368 + 1 8 0.236241291 0.336573119 0.278003131 + 1 9 0.000000000 0.122265892 0.033122717 + 1 10 0.194043783 0.286076543 0.235857711 + 1 11 0.146413959 0.230979612 0.188000406 + 1 12 0.094328785 0.167444236 0.133300930 + 1 13 0.000000000 0.003940598 0.000766277 + 1 14 0.000000000 0.002179848 0.000395242 + 1 15 0.000000000 0.022615147 0.006688070 + 1 16 0.006799063 0.014786064 0.009854503 + 1 17 0.000000000 0.000754211 0.000118471 + 1 18 0.000000000 0.000307111 0.000031177 + 1 19 0.000000000 0.020171446 0.006040265 + 1 20 0.006447566 0.012997039 0.009490438 + 1 21 0.000000000 0.016749223 0.005002441 + 1 22 0.005799086 0.011113091 0.008844953 + 1 23 0.000000000 0.012662314 0.003565243 + 1 24 0.004417978 0.011019545 0.007821957 + 2 1 0.000000000 0.528085920 0.086499956 + 2 2 0.243551003 0.576397651 0.478191952 + 2 3 0.220486953 0.527469369 0.437635603 + 2 4 0.000000000 0.503534550 0.078079729 + 2 5 0.195097154 0.473305655 0.392510705 + 2 6 0.000000000 0.474879557 0.069517706 + 2 7 0.166254512 0.411783730 0.340934855 + 2 8 0.000000000 0.433337270 0.058978785 + 2 9 0.136220939 0.347964660 0.286400724 + 2 10 0.000000000 0.375671652 0.047011546 + 2 11 0.101581283 0.273092311 0.221977741 + 2 12 0.000000000 0.292877983 0.033333347 + 2 13 0.000000000 0.015267809 0.000607918 + 2 14 0.000000000 0.020367325 0.002323101 + 2 15 0.000000000 0.006658033 0.003990472 + 2 16 0.000000000 0.009284484 0.000324103 + 2 17 0.000000000 0.024985840 0.002803020 + 2 18 0.003522361 0.012523471 0.008029970 + 2 19 0.000000000 0.011921850 0.000429967 + 2 20 0.000000000 0.015558424 0.002023934 + 2 21 0.000000000 0.006518589 0.003941639 + 2 22 0.000000000 0.003823383 0.000146152 + 2 23 0.000000000 0.023446294 0.002503853 + 2 24 0.003512986 0.012433317 0.007981137 + 2 25 0.000000000 0.008678726 0.000229107 + 2 26 0.000000000 0.010714201 0.001695750 + 2 27 0.000000000 0.006384431 0.003878387 + 2 28 0.000000000 0.001758371 0.000060041 + 2 29 0.000000000 0.021095757 0.002319082 + 2 30 0.003504699 0.012339772 0.007947861 + 2 31 0.000000000 0.004699984 0.000069193 + 2 32 0.000000000 0.010701233 0.001357400 + 2 33 0.000000000 0.006338867 0.003757820 + 2 34 0.000000000 0.000942648 0.000023014 + 2 35 0.000000000 0.017137757 0.002111679 + 2 36 0.003476868 0.012155470 0.007883155 + -0.2691374625 -0.2381480047 diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/nnp-data/weights.001.data b/examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/nnp-data/weights.001.data new file mode 100644 index 0000000000..6837a23f06 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/nnp-data/weights.001.data @@ -0,0 +1,381 @@ + -1.4888017024 + -1.0017511436 + -1.1705029344 + 0.6414103790 + 0.2140403300 + -0.1026432602 + -0.0174383388 + 0.3331085986 + 0.3793430722 + -0.3303750465 + 1.4789792152 + -0.8809387034 + -0.7433616539 + 1.9484973301 + 0.3899739566 + -1.5454192398 + -0.9055489974 + -0.8277917923 + -0.5777927282 + -0.5223132192 + -0.8810762974 + -0.1101163560 + -0.1533430498 + -0.2377377963 + 0.2138962565 + -0.0132007576 + 0.4904505541 + -0.0335941714 + -0.3806985032 + -0.5236784919 + -0.6209355724 + -0.1368801342 + -0.0088625262 + -0.3759965136 + -0.0733722403 + -0.0012326042 + -0.1624516438 + -0.0273982461 + 0.3317405833 + 0.2815090995 + 0.1875439696 + 0.6260027685 + 0.5215529418 + -0.5322396567 + 0.3446091767 + 0.0347493778 + -0.4563104126 + 0.1104412679 + -0.1347965805 + -0.5622254472 + 0.3871238242 + 0.3362064347 + 0.1822209069 + -0.3223321905 + 0.0701017737 + 0.3762275128 + 0.3961039164 + 0.4778753236 + -0.5685960130 + 0.4814378311 + 0.1993690095 + -0.1235293614 + 0.2910057032 + -0.9505893382 + 0.2692414487 + 0.6278566042 + 0.1037176712 + 0.4841582715 + -0.1892464641 + 0.9434407586 + -0.6178794870 + 0.9091361754 + 1.1933435533 + -1.4155870671 + -0.1189239170 + 0.7269244449 + 0.2703700120 + -0.1793085568 + 0.1248321810 + 0.2106361067 + 0.8806724501 + 0.4276010456 + 0.4776106525 + 0.0506541684 + -0.1786751640 + -0.0763037363 + -0.3420462616 + -0.1143970958 + 0.3704849225 + 1.5066744083 + -0.2367170132 + -0.1457966423 + -0.0308319311 + -0.2730000774 + 0.6488153491 + 0.8879587482 + 0.2063419313 + 0.0122982782 + 0.4502714143 + 0.1871250710 + -0.2165619759 + -0.0435890354 + -0.5560803877 + 1.4521312199 + 0.2342364551 + 0.7601873569 + -0.1991963220 + 0.2642172811 + 0.1158846780 + 1.1960869146 + -1.0889586625 + -0.8817908502 + 0.3506735846 + -0.8351667224 + -0.9248840778 + -0.5400175749 + 0.4998695561 + -0.3882540978 + -0.3622393196 + -0.6569324324 + 0.0363303904 + 0.5447484487 + -0.7338996921 + -0.0781323293 + 0.2238236356 + -0.9167299330 + 0.4580166800 + 0.0143999708 + 0.5247884201 + -1.0815517756 + 0.0402330966 + 0.1056890409 + -0.0094211343 + -0.0013035368 + 0.4797689057 + 0.5187854610 + 0.5723168941 + -0.1819713182 + 0.4015321816 + -0.1681640071 + 0.5301870488 + 0.0931431814 + 0.0290987728 + 0.4205243136 + 0.4264724644 + -0.6957253717 + 0.1909090918 + 0.3581991152 + -0.1416601912 + -0.1123970840 + -0.1314235841 + 0.1688318613 + -0.1379177947 + 0.3532596357 + -0.6704295045 + -0.2946578835 + -0.1720089868 + -0.1537416401 + -0.2688881698 + -0.3799738100 + -0.7106331481 + 0.4367219986 + 0.5855889382 + -0.3899779563 + -0.2792952026 + -1.5245808139 + -0.5513806266 + 0.8692974234 + -0.2741632804 + -0.6062190375 + -0.3604725451 + 0.3259486516 + 0.3363966232 + -0.0442549617 + -0.0188410038 + 0.6462078306 + -0.1180726862 + 0.3669540581 + 0.3128139913 + 0.0581398132 + 0.1778325171 + 0.0148846415 + -0.4429995921 + 0.2390172381 + -0.1331025880 + -0.6024920452 + 0.5117700657 + -0.2691642687 + -0.2315779607 + -0.3163003641 + -0.0127591756 + -0.4391654338 + -0.3925018208 + -0.4744533821 + -0.2107614189 + 0.0018311472 + 0.0994113312 + -0.3325323373 + -0.0877343069 + -0.0968864505 + 0.6322296571 + -0.6009314321 + 0.5239541145 + 0.4070156005 + -0.2424100255 + 0.1701964662 + -0.1891924004 + -0.1725962288 + -0.7454897924 + -0.5669621459 + 0.1908183223 + 0.1942187055 + 0.0604871372 + -0.2492556116 + -0.0385591976 + -0.4468781371 + -0.5177978893 + -0.4064720805 + -0.1066245329 + -0.0948811797 + 0.1951580772 + -0.4209040086 + 0.3766356111 + -0.3915380758 + -0.0757449805 + 0.1359964622 + -0.3250915212 + 0.0933939924 + 1.1579791964 + 0.0838738469 + 0.2034585376 + -0.1635881649 + -0.1456949933 + -0.3592021673 + 0.2137216945 + 0.8663164242 + -0.5406019849 + 0.5695388479 + -0.5641558406 + -0.5315446888 + 0.1534782506 + 0.1169388218 + 0.5654266064 + 1.0147237347 + 1.3732022653 + 0.6500158986 + 1.1632835797 + -0.5884712191 + 0.2854592057 + -0.7358820889 + -1.4883158150 + -1.4659492093 + 0.6832997457 + -0.8368397154 + -1.1717355422 + -1.1242763048 + 0.8232282353 + 1.0516581383 + -1.2828360647 + -0.6386923945 + -0.1513156265 + -0.9376289558 + 1.3851629835 + 0.8867636168 + 0.7387855490 + -0.8683467466 + -0.4716412042 + -0.6897128476 + 0.4095249979 + 0.5762449737 + -0.2665504893 + 0.3188790824 + 0.1051138437 + 0.6889232475 + 0.9968166073 + 1.1289109944 + 0.6421847440 + 0.6455952692 + -1.3277342307 + 0.6607803174 + 0.3282420919 + -0.6982637371 + 0.6609483163 + 0.3439666041 + -0.3715966414 + 0.0159730175 + -0.1205577528 + 1.0197327655 + -1.3260767632 + 0.4947942862 + -0.1771262309 + 0.2152509228 + 0.7073444199 + 0.4952289425 + -0.3648873709 + -0.6717529937 + -0.8970037869 + -0.3106776487 + 1.4756607507 + 1.3109554608 + 0.7761662035 + 0.2478030259 + 0.7158647333 + -0.9846390602 + -0.2666931357 + 0.7091981268 + -0.5826017017 + -0.5602419898 + 0.7390021308 + -0.5504342883 + -0.1375936285 + -0.4514210761 + 0.2099406133 + 0.2125369737 + -0.2521348016 + -0.0029157092 + 0.4677337161 + 0.1809599129 + 1.0144127591 + 0.3451893959 + -0.6337317414 + -0.0508060743 + -0.3488065093 + -0.5868150461 + -0.4057516293 + -0.5513580134 + -0.5037365214 + 1.0618947134 + -0.4053124485 + -0.1073099713 + -0.1983561674 + 0.9143174940 + 0.3711851453 + 0.1675915481 + 0.9442410385 + 1.4169059444 + 0.8964498483 + 0.6351748598 + 0.3771924872 + 0.1182449734 + 0.5090113687 + 0.6708904047 + -0.8270112269 + -0.5649866970 + -0.4874200759 + -0.3287438684 + 0.3092346389 + -0.2279650134 + -0.4421639806 + 0.4831869975 + -0.7094794603 + 0.1960570902 + -0.4975532963 + -0.9423000986 + 1.0156191991 + 0.0337459525 + 0.4260312858 + -0.0937523612 + -0.0741517372 + -0.7627368761 + -0.0551132364 + -1.2669094800 + 1.5714913564 + -0.4710485224 + 0.3959194509 + -1.4738849406 + 0.6445191585 + 0.6742980006 + -0.0153435455 + -0.1322922446 + -0.1080074201 + 0.2635518470 + 0.0378352369 + 0.0536731840 + 0.0140530090 + -0.2031779658 + -0.0237474741 + 0.0096196990 + 0.2266015533 + -0.0147361168 + -0.1884361464 diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/nnp-data/weights.006.data b/examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/nnp-data/weights.006.data new file mode 100644 index 0000000000..af594663d6 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/nnp-data/weights.006.data @@ -0,0 +1,501 @@ + 0.4988126195 + 0.2333500107 + -0.6270625769 + -0.5561242588 + -1.7136514762 + -0.8495140302 + 1.3807889920 + -1.2253237904 + -5.5851930899 + 4.4336543038 + -5.8310059573 + 9.6854307799 + -11.5845873869 + 2.9915781442 + -1.7609454569 + -0.7263099698 + -5.3972782280 + 7.4276127494 + 8.1843507119 + 5.2695680615 + 1.7370641889 + -1.0478094589 + 2.3580633268 + 0.3656238471 + 1.4000726410 + -2.1379177958 + 0.8018837667 + -3.6232407545 + 0.5784167988 + 2.0037711657 + -1.7386969168 + 0.5661766613 + -0.8552876467 + 1.5278877215 + 0.9277625481 + 0.4945624721 + -1.1469065843 + 0.6952428253 + 1.2478624896 + -0.6247735638 + 4.6401707962 + -5.3890483040 + 7.4057861676 + -0.7563956219 + 1.5085808253 + -1.5338851576 + 2.4343947310 + -5.8766288936 + -3.2789983987 + -0.9531639771 + -0.7797074194 + 0.9770324587 + -0.3658168434 + 2.0555735602 + 0.9151165129 + 1.0694077035 + -2.3265720460 + 1.0474519127 + 3.4676467267 + -1.6817176305 + 1.8901741894 + -3.1493610925 + 4.3195675913 + -0.9101387445 + -0.0235615856 + -0.6341420316 + 1.4391787624 + -1.1700818698 + -4.4647611899 + -4.6297294139 + 0.5307326772 + 0.4522905573 + 0.0281025392 + 0.8022153008 + -0.2020008715 + 1.1630244599 + -1.7975982238 + -0.7161971065 + 2.4945847312 + -1.1030933654 + -1.7917926534 + 1.5089729983 + -1.9135120454 + 0.2219832303 + -1.4067304601 + 1.3393584012 + -0.9444882990 + 4.0295931163 + -1.5028677166 + -4.3035049355 + 0.3228761674 + -0.7117266734 + 0.8716567530 + -0.8834077268 + -2.7781412728 + 0.4227685619 + 0.1096695390 + -2.1299870380 + 0.9464395153 + 0.7675960895 + -2.5730115385 + 1.9441568677 + -1.8953940211 + 0.4468980042 + -2.2908365293 + 5.8189722038 + 2.6613268856 + -5.3896681325 + 4.3875814858 + 5.5886578572 + -2.9868073365 + -0.5252196518 + 3.7757167958 + -2.5820113912 + -1.5679499812 + -1.8767402692 + 4.2438720196 + -2.6314236910 + 0.7309157677 + 1.7766412668 + 0.4688814169 + -0.7220988720 + -0.7991922350 + 0.0028254203 + 0.0941370702 + 0.5208512290 + -0.5706618504 + -0.5515441156 + -0.2659123095 + -1.4694000130 + 1.7186450474 + 0.6273878425 + -0.0207374255 + 1.0827373756 + 0.4692959942 + 0.0259924907 + -0.3359692841 + 1.9232335680 + -1.0385466417 + -1.5644351663 + 0.7442681208 + 0.2161678894 + -0.5195251983 + 0.8084709251 + 0.3693888916 + -0.4677395359 + -1.0386942178 + 1.2508562861 + 0.0713683648 + -0.0881808842 + -0.1655617047 + 0.1027044043 + -0.5976710876 + -0.0810256897 + 0.2880694229 + 0.5107853918 + -0.9855111317 + -0.6061617451 + -0.1532335023 + -1.3921311755 + 0.4831152350 + 0.7934273899 + 0.6914495965 + -2.6423096523 + -0.7341511560 + 0.2266669956 + 0.9685629898 + 0.6701614788 + 0.0610384671 + -0.3647890996 + 0.4577273718 + -0.2450614892 + -0.0206617557 + -0.6428462404 + 0.2040841335 + 0.8660110279 + 0.2394171932 + 0.1193455495 + -0.5206197631 + 0.0458338748 + 0.2789626545 + -0.0816378637 + -0.1398145562 + -0.2623553687 + -0.5776440456 + 0.1673237487 + -0.3751247933 + 0.0955357161 + -0.3032770808 + -0.6104619098 + 0.3767111264 + -0.5853577220 + -0.1880251309 + 2.9031811042 + 1.5204530577 + -1.2153431350 + -0.6105367488 + 1.7361159985 + 0.1607948255 + -1.1338007119 + 0.4323525468 + -0.2207223591 + 0.2551006556 + 0.4553235775 + 0.3039502614 + -0.7839329268 + -0.5790589876 + 0.9034380562 + -0.9863057696 + -0.3341275762 + -0.3103878231 + 1.1747628451 + -0.4955912341 + -0.2593085971 + -0.1831933255 + 0.1386239703 + 0.1351348903 + 0.5477194317 + -0.5852767156 + 0.5303955820 + -0.1446033209 + 0.2191720387 + 0.1932086031 + -1.9319020430 + -0.5559595163 + -0.0102985254 + -0.1302326978 + -0.2617692823 + 1.6419795171 + 0.5776204725 + -0.9412750040 + -0.1993628739 + 0.6521382145 + -0.9929785697 + 0.5950700057 + 0.1429896132 + 0.2651382898 + -0.0189151326 + -0.8032739586 + -0.6451458292 + 0.7252048304 + 0.8505826762 + -0.4891713698 + 0.1010309961 + -0.5094773773 + 0.5657754422 + 0.7641180083 + 1.2538636374 + -0.8359820870 + 0.9522253814 + -0.5702427911 + 1.3939143256 + -0.9199561700 + -2.0753920527 + 0.0078065840 + -0.4958894527 + -0.7762367335 + 1.0550235312 + 0.3118497625 + 0.7820816840 + -0.9580272705 + -0.0695754577 + 0.5996762419 + -0.5302170878 + 0.5337786263 + -1.3151379227 + 0.6298211124 + 0.3903511152 + -1.5886272636 + -1.5952001021 + 1.4229885183 + -1.5926416700 + 1.1544891882 + -0.0823616956 + -0.6719403413 + -0.5465337112 + 2.5362655453 + -0.6824943880 + 0.7371571536 + 0.6914815828 + -0.3715961810 + -1.9788947764 + -0.2007003560 + 1.3764862469 + 1.7063721276 + -0.7941208807 + -1.2979073114 + 0.2929389776 + 2.6607356014 + -0.3501880708 + -0.5698942370 + -0.1145690272 + 0.7052623903 + -0.0986231493 + 0.0501052240 + 0.4840264173 + 0.0718993610 + -0.4473618125 + -0.4468800945 + -0.2926686878 + -0.5160829222 + -0.1073865266 + -0.0488785732 + -0.1190745629 + 0.5322601573 + -0.9505109166 + -0.4998731660 + -0.6076463535 + 0.2005808398 + -0.3496677080 + 0.5126591628 + -0.4106614867 + 0.3118806403 + 0.2054533727 + -0.1310373811 + 0.5281343242 + 0.2381720944 + -0.2516175087 + -0.1524070306 + -0.1712794805 + 0.5201635284 + -0.4885309229 + -0.2702192595 + -0.0765496464 + 0.2018052961 + 0.9774501867 + -0.0010153244 + 0.6831955554 + 0.4232323683 + 0.2710436411 + -0.9704675986 + 0.9331251968 + -1.1416029699 + -0.2575623083 + -0.3708609736 + -0.0022606783 + -1.8611528320 + 0.3692998870 + 1.0962265993 + 0.0167031497 + -0.0330012823 + -0.3495008580 + 0.2345062287 + 1.7149879655 + -0.1015769556 + 0.7210845730 + -0.5351232644 + 0.3835052218 + -5.1265617747 + -1.2069301503 + 1.1218620976 + -0.2008038187 + -0.3298501778 + 0.6375943878 + -0.8440773745 + -0.4000842443 + -1.2623349544 + -0.2331283624 + 1.8507340611 + 0.7364544060 + -0.6986400942 + 1.5643414321 + 0.7031080372 + -1.3217719817 + 0.2464932181 + 0.4855388690 + 0.4472271081 + -1.8950013354 + -0.0291165217 + -0.3889000759 + -0.3449918120 + 0.9259621865 + 0.4445829001 + 1.0044290441 + 0.3064796837 + -1.2920560397 + -0.7465311208 + -0.9761810139 + -1.4261964870 + -0.3268210343 + -1.2902810803 + -0.3870526851 + 0.4620780948 + 1.2062408859 + -0.3616392115 + 1.7336733627 + -1.0950013342 + 0.3023868640 + -1.6207717188 + 0.8309459819 + 1.2040729358 + 1.5755857071 + 0.4106146399 + -1.7040928178 + 0.1209045965 + 0.2446312674 + 0.8825766451 + 0.7464427796 + -2.1354541817 + 0.8762824188 + -0.5214255764 + 1.8837087741 + -2.3583224756 + -1.2646593990 + 0.6298794549 + 1.8265123394 + 0.0274750581 + -0.3847340403 + -1.2963772886 + 0.0425333956 + -0.3194681394 + -0.7714960386 + -1.0299329334 + -0.8918931353 + -0.5063708996 + 0.7947193602 + -0.9883677913 + 0.5941103791 + -0.0174986380 + -0.4513428041 + -1.3948559828 + 0.6865237388 + 0.1779267221 + -1.0582507946 + 0.0902351914 + 0.8593035599 + -0.7109676092 + -0.5495865215 + -0.7680305365 + -0.2293672380 + 1.2127216520 + 0.4703594846 + 2.2597517861 + -0.9316702669 + 1.1374446354 + 0.0605951928 + -1.1767977150 + 0.6458472740 + 0.7435539228 + -0.5967863639 + 1.7213512625 + 1.4608923575 + -0.0230722317 + 0.9245740916 + -0.5670412157 + 1.0923707101 + 2.5579603162 + -0.4084933162 + -2.4465662329 + 1.1029078037 + -0.1337530669 + -0.7335264146 + 0.5612610379 + 0.7601368841 + 1.2256803127 + -0.2319108010 + -0.1660455553 + 0.4558733055 + 1.2737366265 + -0.1617116068 + 1.7168877113 + 1.3642093066 + -4.2142988879 + -2.3157088970 + -0.8576456604 + 0.4277985001 + 0.8520764758 + -1.5974616550 + 0.1448753171 + -0.3901123062 + 0.4094018849 + -0.2279592277 + 1.6430874190 + 0.2973413908 + 0.9081956646 + 1.1774480522 + -0.8284716649 + -0.4132023133 + 1.7034401216 + -0.1379073676 + 1.6521417102 + -0.9910527696 + -1.2614006319 + -0.1850375673 + 1.2375387159 + 0.6645192080 + -1.0078191133 + -2.0557353834 + 0.4970859499 + -0.1532364135 + 0.1075238564 + -0.0767842582 + -0.0405978443 + 0.0170841168 + 0.1272549346 + -0.1389386596 + 0.0209758886 + 0.1410290303 + 0.0375120806 + 0.1433812705 + -0.0562850466 diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/nnp-data/weightse.001.data b/examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/nnp-data/weightse.001.data new file mode 100644 index 0000000000..94c02c3f67 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/nnp-data/weightse.001.data @@ -0,0 +1,631 @@ + -0.7239126988 + 0.2887945015 + 0.6150030559 + -0.0745244807 + 0.1922931645 + 0.5450717030 + 0.3523676687 + -0.1354191259 + -0.4936744039 + 0.1006712283 + -0.1249498936 + -0.0498441201 + 0.7917993654 + -0.9537905777 + 0.1535540424 + 1.1353879291 + 0.8394531997 + -0.1487668139 + 0.5615669417 + 0.6303217018 + -1.3897871019 + 0.1019402863 + 0.2169914029 + 0.5194776737 + 0.1420931646 + 0.3045739822 + -0.1394122767 + -0.5010318613 + 1.7758500650 + -0.1554600431 + -0.5045970714 + 0.2563171005 + 0.5823023801 + -0.0725409840 + 0.1710907699 + 0.5224949313 + 0.2841406013 + 0.0568434388 + -0.4695470699 + 0.2630172573 + -0.1188187700 + -0.0879247900 + 0.7626911139 + -0.9619696508 + 0.1454271827 + -0.3125763270 + 0.2306723887 + 0.5560414749 + -0.0693472884 + 0.1540542690 + 0.5078318715 + 0.2313327463 + 0.2058223962 + -0.4430843269 + 0.3880126730 + -0.1174862436 + -0.1161946387 + 0.7389624395 + -0.9685547341 + 0.1391173811 + 0.5645167545 + 0.7628765708 + -0.2203116335 + 0.2004507556 + 0.4062148600 + -1.2051051907 + -0.0634363545 + -0.0214503453 + -0.0149790536 + -0.0295144439 + -0.0087060105 + -0.1128214180 + -0.6628413561 + 1.4950818081 + -0.1945978324 + -0.0306869670 + 0.1969387456 + 0.5206802343 + -0.0627198851 + 0.1311674263 + 0.4931101702 + 0.1632129264 + 0.3980196606 + -0.3967856189 + 0.5481332932 + -0.1208889239 + -0.1507878648 + 0.7063686033 + -0.9772722099 + 0.1309606921 + 0.3087799901 + 0.1612352084 + 0.4823153576 + -0.0522329278 + 0.1062933702 + 0.4840830818 + 0.0934882240 + 0.5955203461 + -0.3315142730 + 0.7110224688 + -0.1312952873 + -0.1835558144 + 0.6703846021 + -0.9868310017 + 0.1224942606 + 0.1645689037 + 0.7456473392 + -0.2548105745 + -0.0484937609 + 0.2691606171 + -0.9735649496 + -0.0784310651 + -0.2610924679 + -0.3687166683 + -0.0776682545 + -0.2496702204 + -0.1243964768 + -0.7156606934 + 1.1853099325 + -0.2208803374 + 0.7107428608 + 0.1245972705 + 0.4415987072 + -0.0369375045 + 0.0798279814 + 0.4828351875 + 0.0248961836 + 0.7911487769 + -0.2434317705 + 0.8704968862 + -0.1500529782 + -0.2126115506 + 0.6313874451 + -0.9970004981 + 0.1141144175 + -0.1274427812 + 0.7962309534 + -0.2355889924 + -0.2060073369 + 0.1910720306 + -0.6214600035 + 0.0472471455 + -0.4316682249 + -0.5628749916 + 0.0120005476 + -0.3350581770 + -0.1316403958 + -0.6548931281 + 0.7609628003 + -0.2327586835 + -0.2768308979 + 0.8730846939 + -0.1601281293 + -0.2698680072 + 0.1350275859 + -0.1300726988 + 0.2200795206 + -0.4192710269 + -0.5002853590 + 0.2144201100 + -0.0746440503 + -0.0573796222 + -0.5010319615 + 0.2090737107 + -0.2296608955 + -0.2919412227 + 0.9199288763 + -0.1678026400 + -0.4874382412 + 0.0104018057 + 0.4823744279 + 0.2394210410 + -0.5488072029 + -0.1042034269 + 0.3657093808 + 0.4959985506 + 0.1205643819 + -0.4413892972 + -0.4391649291 + -0.2742281945 + 0.4190684820 + 0.0961204989 + 0.3742642447 + -0.0171133830 + 0.0203259161 + 0.4647012616 + -0.2965170081 + 1.8299799256 + -0.4520321626 + 1.0376472514 + 0.2889218837 + -0.5121277956 + 0.7371164386 + -1.3915502658 + 0.2035161470 + 0.0944302736 + 0.6031245807 + 0.1694854581 + 0.0567357054 + 1.1948460688 + -2.0744300664 + -0.0421715484 + -0.1279228219 + -0.3393347509 + -0.3636796090 + -0.1941195551 + -0.3918831342 + -0.5527915590 + 3.1383790735 + 0.1619652185 + 0.1351417172 + 0.2566600444 + 0.3415858815 + 0.0329822840 + 0.5259712518 + 0.3166428024 + 0.2720544405 + -0.2031928098 + -0.1497130702 + 0.2554227301 + 0.2339795465 + -0.0878247890 + -0.0723732895 + -0.3918308227 + 0.1990581192 + 0.0593433379 + 0.3970395692 + -0.1280192008 + -0.0501565679 + 0.2820328181 + -1.1162176032 + -0.3177856041 + -0.0345549372 + -0.1427282580 + -0.3678336601 + -0.1217450488 + -0.5615115812 + -0.0329209585 + 1.6222840291 + -0.3004304712 + 0.3646963055 + 0.1172227234 + 0.2525152644 + -0.1376848947 + 0.2744847796 + -0.0109005959 + -0.4498082488 + 2.3178548262 + -0.2323073111 + 0.9457303992 + -0.2287075151 + -0.7730263612 + 0.7899339793 + -0.5741564614 + 0.3032007929 + 0.1406696628 + 0.2663864897 + -0.0127404972 + 0.5875261240 + 1.7735411304 + -2.6978192791 + 0.2070051097 + 0.1667685917 + 0.2479740621 + 0.5553491185 + 0.0414389085 + -0.4501472767 + -0.7994033710 + 3.9393911257 + 0.2313818101 + 0.0832620405 + 0.2733349294 + 0.3193271475 + 0.0352032634 + 0.5959985179 + 0.2638648244 + 0.3461860157 + -0.4985821414 + -0.0882419264 + 0.1190710412 + 0.1973403747 + -0.0273337073 + -0.1955923495 + -0.1889123056 + 0.1947804572 + 0.0474601895 + 0.2959144791 + -0.2131217107 + -0.0525941651 + 0.0294741906 + -0.7973019953 + -0.3638396473 + 0.0083016994 + -0.0494791596 + -0.3015065003 + -0.0819766246 + -0.5754300076 + 0.1063354627 + 1.1185932995 + -0.4093722556 + 0.0049910518 + 0.3042999527 + 0.2652808211 + -0.0052164558 + 0.7406048061 + 0.1091470368 + 0.4845402185 + -1.0343627009 + 0.0936152692 + -0.1893893992 + 0.1000810173 + 0.0975413541 + -0.4382750302 + 0.2876280917 + 0.1899321260 + 0.0251268282 + -0.0496490847 + -0.4135288160 + 0.0471904219 + -0.4907787450 + 0.0273322797 + -0.3347088908 + 0.0964025273 + 0.2904086691 + 0.0350674705 + 0.0407696838 + -0.5227634769 + 0.3908111682 + -0.1894856454 + -0.5676421016 + 0.1746333982 + 0.3587163358 + 0.1750061981 + -0.2178521416 + 0.9895748995 + -0.3338608730 + 0.7415126920 + -1.8146086903 + 0.7171423069 + -0.8616635025 + -0.0561670403 + 0.4615826984 + -0.8480832721 + 1.2984942136 + 0.1903746795 + 0.0123249513 + -0.5384806607 + -0.6266730119 + 0.4080290844 + -0.6960440685 + 0.8037444530 + 0.1534830613 + -0.1082628251 + 0.9160962132 + 0.6094984776 + 0.1015100027 + -0.4095258021 + 0.5530678481 + -1.4513164547 + -0.4176735583 + 0.6346935615 + 2.1342150657 + -0.6811663238 + 1.1314779128 + 3.1425857700 + -1.5331326022 + 0.6633948167 + -0.1257700039 + 0.5103854134 + -0.4036848360 + 0.5530186902 + -0.3081965212 + 0.2267315032 + 0.3953745349 + 2.1314590509 + 0.0565887093 + -1.7287202730 + -0.4589396281 + -3.9674600260 + -0.3000178951 + -0.5077335546 + -0.9441158289 + 0.4217663337 + 0.2207614838 + -0.7552903929 + 0.0607160013 + 0.0433462892 + 0.1653548351 + 0.9324766316 + 0.0403372731 + 0.5823005196 + 0.1293038028 + -0.6749382658 + -2.7186293281 + -0.4312921665 + -0.8536178045 + -0.8076109696 + -0.0726977714 + 1.1214362946 + -1.0555716640 + 0.1304363388 + -0.2045229328 + 0.2352474674 + 0.1926039953 + 0.5830906528 + -0.6816685445 + -0.1219082562 + 0.2032388797 + -3.9778307429 + -0.3625004369 + -0.5444155305 + 0.0833169442 + 0.0497830738 + -0.1059298415 + -0.0026989849 + 0.2915446945 + -0.3954467122 + 0.6944652336 + -0.2978191663 + -0.0985009952 + -0.1319256551 + -1.3654246516 + -0.3531906351 + 2.3658249178 + -1.1640141859 + -0.0451295578 + -0.1396520714 + -0.1397737977 + -0.5282354995 + 2.3234506544 + 0.3510921999 + -1.2286488405 + -0.5877684953 + -1.5754038597 + 0.1386181482 + 0.4747896480 + 2.3124974834 + -0.1154091427 + -3.6717826431 + -0.5023448531 + -0.6634228915 + -0.8648122660 + 0.5539908295 + 1.0074287123 + 1.3430095267 + 0.0067782116 + -1.0468210452 + 0.1383696007 + 0.1570136118 + 0.4493222267 + -0.3346364851 + -0.1868017266 + -0.2347218182 + -1.4470639662 + 0.7605456187 + 0.7841721636 + 0.4708420770 + -0.9033096823 + 0.4785602343 + -1.1030022637 + -0.4532598361 + 0.3365565343 + -0.1454912361 + 0.1181116339 + -0.3800355191 + 0.7345303172 + -0.9597798454 + -0.7593524378 + -4.9509841157 + -0.0791575638 + -0.1941862936 + 0.0403468596 + 0.4081339705 + 0.6630843610 + 1.2388688837 + -0.0153231897 + -0.3277678472 + 0.7134093224 + -0.5071853265 + 0.1478687622 + -0.0325646715 + 0.1222625370 + 0.6566890964 + -4.1343551145 + 1.3662111661 + 0.1412444701 + 1.4503396439 + 0.7993987216 + 0.5994844244 + 0.0292441111 + 0.5708091715 + -0.4254289643 + -0.1941677388 + 0.2561759817 + 0.2735867279 + 0.1316485273 + -1.0894526110 + 0.5556607416 + 4.4500328768 + 0.4410308445 + 0.3543669125 + -0.1052225181 + -0.4690297496 + 0.1141796344 + 2.1248699847 + 0.0022755636 + -0.7325704842 + -0.1991589858 + 0.7124456787 + 0.4243076956 + -0.1563484087 + -0.2978063306 + -0.0738618473 + 3.3125562022 + 1.1759899194 + 0.0868697799 + 0.6244515067 + 0.0511522888 + 0.1448706733 + 3.2682369874 + -0.1900761605 + -0.5510733940 + 0.0007320805 + 0.3008907036 + -0.0816518405 + -0.1901205116 + -0.2092354986 + -0.7583277390 + -3.0644584043 + -0.4967502537 + -0.3073948323 + 0.9990127518 + 0.8120039124 + 0.8554327591 + 0.7317616298 + -0.0775118554 + 0.8018506965 + 0.1471018000 + 0.4613604031 + 0.2072089488 + 0.1542755371 + -0.1095362468 + 0.6381305577 + 4.0018429281 + 0.6281128253 + 0.7028093418 + -0.0437240014 + -1.0087236425 + 0.0156791310 + -0.6836828591 + -0.2949673395 + -0.8724872409 + 0.7499870822 + 0.9287312435 + 0.4051324357 + 0.2084318549 + -0.1747018390 + -0.8937037212 + -3.8584537053 + 0.8123533897 + -0.3158531386 + 0.6815400658 + -0.2587989522 + 0.3639319981 + -0.0574495276 + -0.4512306469 + 0.2783051568 + -0.2116473900 + -0.3536653580 + -0.2402199614 + -0.7511133513 + 0.0268811114 + -0.2455716463 + 0.4720913886 + 1.7052264664 + 0.2252507052 + 1.6914659042 + 0.4837011843 + -0.2641889797 + 2.4983549561 + 0.3316240415 + -0.1391239447 + -0.0430273584 + -0.8350089762 + 0.0138247041 + 0.5678806626 + -0.9440236217 + -0.2564781384 + -3.5351246883 + -0.4108630846 + -0.6762060218 + -1.4204506660 + 0.7914188615 + 1.1217823212 + 1.2261844975 + -0.1246705707 + -0.4724473857 + 0.5627514398 + -0.0571710112 + 0.5224112001 + 0.9402373999 + -0.0869344925 + -0.4840434548 + -3.5744349016 + -0.4644765623 + -0.6562664307 + -0.9681411741 + 0.5690881460 + 1.1160327322 + 1.1285989852 + -0.0522574649 + -0.6006459821 + 0.2366735539 + 0.4033268660 + 0.5282199402 + -0.0916954836 + 0.1348333259 + 0.0187912308 + -0.7910483770 + -0.2771410030 + 0.0551254333 + 0.4589554261 + 0.0470266344 + -0.2366829854 + -0.3155131560 + -0.0041708841 + 0.1896004802 + 0.0178864492 + -0.0090079392 + -0.0002511347 + 0.1319248759 diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/nnp-data/weightse.006.data b/examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/nnp-data/weightse.006.data new file mode 100644 index 0000000000..f1d7551a13 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/nnp-data/weightse.006.data @@ -0,0 +1,811 @@ + -0.4585604868 + -0.7675412208 + 0.2621257041 + 0.2779028370 + 1.1979669560 + -0.2910217745 + 1.1854996931 + 2.6438620577 + -0.1625728023 + -0.0499552667 + 0.3977953652 + -1.1410982655 + -0.1875686774 + -0.6605365423 + -0.2446167211 + -2.0045260214 + 2.4577746814 + 1.4958938570 + -0.4708334491 + 0.7574459151 + -0.0441827440 + 2.2518988391 + 2.8644046137 + 0.7110614595 + 0.3510475590 + -0.1915871146 + 2.3829171007 + 1.1681601446 + -1.3828758802 + -0.1104878156 + -1.5139369829 + 1.1857141253 + 0.7300764989 + -0.5611199815 + 0.5042607934 + 0.1003813254 + 0.7791812565 + 0.7591630077 + 0.4839417902 + 0.0742983854 + -0.2646980250 + 0.8568832249 + 0.6208036561 + -0.4236168046 + 0.0610404901 + -0.5394891815 + 0.5348049050 + -0.2693181757 + -0.2090807927 + 0.7674762162 + 2.4626831723 + 0.6123381216 + 0.5330286656 + 0.3644693991 + 1.8788519316 + -0.1188392009 + -1.6784541644 + -0.3578632002 + -0.3616958115 + -0.2486547081 + -1.0668788567 + 0.2193850936 + -0.0615710517 + -0.5722450458 + 0.2366797525 + 0.5855974005 + -0.2578827688 + -0.7403826140 + 0.3408501953 + 0.0437565710 + -0.3029888832 + -0.4275639257 + 0.2052253059 + 0.3860094713 + 0.2038172460 + -0.4402608046 + 1.0129199291 + -0.1539367246 + -0.2382128494 + 0.3450939382 + 2.9674537805 + 0.3548587861 + -0.2746657635 + 0.3969556835 + 2.3849962652 + -0.3005945526 + -1.5613818931 + -0.4556864587 + -0.1482299646 + -0.2628242931 + -0.6579176582 + -0.1539110386 + -0.7982879517 + -0.7626990141 + -0.0780439596 + 2.2485460618 + -0.8408087833 + -1.6278937883 + 0.4131383652 + 0.7633139660 + -0.3657512907 + -1.6703480874 + -0.0734942366 + 1.0072167585 + 0.2517233035 + -0.1600854981 + 0.8206414860 + 0.4471010130 + -0.0041265145 + -0.0478288745 + 1.9970517316 + 0.2984465764 + -0.1635439497 + 0.0945733193 + 1.7982519584 + -0.2536691852 + -0.9321231148 + -0.5067267590 + 0.0136623261 + -0.3498785977 + -0.3055729125 + 0.1069512298 + -0.4272531170 + -1.1349573189 + -0.2847827808 + 3.9341484515 + -0.8465655848 + -1.3127582824 + 0.6248650180 + 1.7414504215 + -0.4288922361 + -2.3605349422 + -0.2815633269 + 1.3016989779 + 0.1494539710 + 0.2554445689 + 0.1444901554 + 1.2036217692 + 0.1815177383 + -0.2761984649 + 0.7746684393 + 0.2510299835 + 0.3476706502 + -0.2342498628 + 0.6329589565 + -0.0846850524 + -0.0514387533 + -0.5672160818 + 0.1059301776 + -0.5029685334 + 0.0290837125 + 0.1472929882 + 5.1682255220 + -0.5459256027 + 0.3310290227 + -2.4608034031 + 0.2818974326 + 3.1161624446 + 0.1720637251 + -0.8877720433 + -0.1434830635 + 0.3772570693 + -0.7609301188 + 1.0070856542 + -0.0099002509 + 0.8381044061 + -0.5654455734 + 2.1246363816 + 0.0586620892 + -0.4402042280 + 0.3063459003 + -0.1232939893 + 0.3695713195 + -0.3639632040 + -0.5757249734 + 0.1533560337 + 1.1911497104 + -0.7992138607 + 0.0742686824 + -0.4109837167 + -1.1424991644 + -1.0021716277 + -0.1125221170 + 0.0027236899 + 1.3904987211 + -1.4132328349 + -0.2322054144 + 0.3136987599 + -0.2759667499 + -0.5154159928 + -0.3502480398 + -0.8777128112 + -0.0506362555 + 0.0950842662 + 1.0123613282 + -0.0940445351 + -0.2741035146 + 1.1713043273 + 0.9696493987 + 0.0214767984 + -1.2604674016 + 0.5117483036 + 0.0880440127 + 0.4217428286 + -0.8853368328 + -0.6115408946 + 0.9172122162 + -0.4760333806 + 0.5499250085 + -0.2704654038 + 0.2449174326 + -0.1050311993 + -0.1485510317 + 1.0146321724 + -1.6743211709 + 0.2380767417 + -0.1328144437 + 0.3638814031 + -0.1239239708 + -0.9601038260 + -0.1806512904 + -0.2575698971 + -1.2162814460 + -0.1610690177 + -0.7615870513 + -0.4591059211 + -0.4612198156 + -0.1540382710 + 0.3441983173 + 0.6391384300 + -0.7455779825 + -0.4627302238 + 0.1314744334 + -0.7014068370 + -0.2033579104 + 0.1212232083 + -0.6067023954 + 0.5069908346 + -0.1774228426 + 0.5536857046 + 0.7152596430 + -0.2418226948 + -0.0352134388 + 0.6312171276 + -0.0538997573 + -1.8036093239 + -0.1168802607 + 0.7909203414 + -0.2117160212 + -0.4390582068 + 0.4336737889 + 0.0565324994 + 0.8931585316 + 0.0435124833 + 0.3879218289 + 0.6662162305 + -0.6033649501 + -0.6728141812 + 0.2764534423 + 0.8692009451 + -0.3103588626 + -0.3246343119 + 0.0805694796 + -0.7924980381 + -0.4734892016 + 0.7774455099 + -0.3552006863 + -0.1311372105 + -0.4510464545 + 0.0872751413 + -1.0068512474 + -0.9366882501 + -0.1412700750 + -0.0692648205 + 1.2727720375 + -1.2412274225 + -0.1330418616 + 0.2253218249 + -0.1290402095 + -0.4364647730 + -0.4358748116 + -0.7905074940 + -0.1598844773 + 0.2305348727 + 0.9211109539 + -0.5239096769 + 0.1874155714 + 0.9697008034 + 0.7611261866 + -0.0697588311 + -0.5518943437 + 0.5789207512 + 0.0244157208 + 0.9491052451 + -0.7439931541 + -0.6774484135 + 0.8670996480 + -0.4929419890 + 0.5412678292 + -0.5268373832 + 0.0840376342 + -0.2607310769 + -0.1247074014 + 0.9302104239 + -1.6082907232 + -0.0934733327 + -0.0544075839 + -0.0659296363 + 0.1060982776 + -0.3862593619 + -0.3381255597 + -0.0133900094 + -1.0318316002 + -0.3504094283 + -0.7014289303 + 0.3079766203 + -0.0389294618 + -0.3651490085 + 0.6087736787 + -0.0317926478 + -0.0373969409 + -0.6111852963 + -0.2307355678 + -1.0033829768 + 0.2033559075 + 0.3339897170 + -0.4331902160 + 0.9350283302 + -0.0916543374 + 0.1739349306 + 0.4961860405 + 0.1048187453 + -0.4115258728 + 0.3354771239 + -0.1223458088 + -1.1934187986 + -0.1850137586 + 0.7827224665 + 0.0378443840 + -0.1925403772 + 0.5438516370 + -0.1610405300 + 1.0382208971 + -0.0721478188 + 0.2986940144 + 0.5508842218 + -0.7215798344 + -0.6587087954 + 0.2018763434 + 0.9514517105 + -0.5609427673 + -0.2681244852 + -0.2380255405 + -0.6299317154 + -0.0444312503 + 0.6723833199 + -0.1755227672 + 0.0214165418 + -0.5909926702 + 0.1439287461 + -0.4741347554 + -0.7723338598 + -0.2175892032 + -0.1319381853 + 0.8237379200 + -0.6223845297 + 0.0655192356 + 0.0791274955 + 0.0241765665 + -0.2064087004 + -0.3940068910 + -0.5444628729 + -0.1359227526 + 0.3800822323 + 0.5993674359 + -0.7269496390 + 0.8367187022 + 0.1374179268 + 0.7344415866 + -0.2551345486 + -0.1743276516 + 0.9910772307 + 0.3316258177 + 1.2238138235 + -0.4179177766 + -0.2008342288 + 0.6387734163 + -0.1928348474 + 0.6881137644 + -0.7000929936 + 0.0735157620 + -0.3324781162 + 0.0420307653 + 0.9959977273 + -0.7450342041 + -0.8529960883 + 0.2969544922 + -0.0602600691 + 0.2766838148 + -0.1003145324 + 0.1700644349 + -0.0641415901 + -0.9352716760 + -0.6402313900 + -0.4651572692 + 0.7722681957 + 1.0887719406 + -0.4964838793 + 0.7038089902 + -0.7986021023 + 0.5782880196 + -0.6165892783 + -1.0079411424 + -0.9160050730 + 0.7999285374 + 0.1367149508 + -0.0647141492 + 0.7688656893 + 0.2878636341 + -0.3722237651 + 0.1111473417 + 0.3828950059 + -0.4378732916 + -0.1316414863 + -0.1096866025 + -0.3705437296 + -0.4851148132 + 0.6206502475 + 0.7147946611 + -0.0178212911 + 0.3792484954 + -0.2507005539 + 1.0659073038 + -0.2027245679 + 0.2017199777 + 0.3003215698 + -0.8389435343 + -0.6369460665 + -0.0933321836 + 0.5776260865 + -0.5767028069 + -0.4353569523 + -0.7078700015 + -0.4528725887 + 0.4402600593 + 0.0847773972 + 0.2788315779 + 0.2652386196 + -0.5934642654 + 0.0606796684 + -0.0240946437 + -0.5221134615 + -0.2158837878 + -0.1666201799 + 0.2831691942 + 0.1548712159 + 0.4069982742 + 0.0614233895 + 0.0076948724 + 0.1343740575 + -0.1587786167 + -0.2949905912 + 0.0568310441 + 0.2915891973 + 0.2089325098 + 0.0021438982 + 0.1311775629 + -0.6705841369 + 0.7347319618 + -0.1484791977 + -0.2162294124 + 0.8309982253 + -0.0401276045 + 0.8479086493 + -0.2065159209 + 0.9296989088 + -0.0481041026 + 0.5809043146 + 0.4089903880 + 0.2223221997 + 0.1160041545 + -0.4602602639 + -0.1334080950 + -0.0435590321 + 1.0788682386 + 0.1605417540 + 0.4218863145 + -0.3317259475 + 0.4283293595 + 0.0611642978 + 0.9183707139 + -0.2723340672 + -1.0920471036 + -0.3713786255 + -0.2472463119 + -0.4721194768 + 1.4978735406 + 0.3286069439 + 0.0938603768 + 0.1690412455 + -0.5012145404 + 0.6166936354 + -0.8298359733 + -0.6693731422 + 0.5221510234 + 0.4215053294 + 0.0656388111 + 0.4861742881 + -0.0081073075 + -0.4925803428 + -0.6600221667 + 0.1272019508 + -0.0090456956 + -1.3715130022 + 0.3109905053 + 0.4535667158 + -1.6915038027 + 0.8338429940 + 2.2347737978 + 0.0804225592 + -0.0308499916 + -0.1486614136 + 0.9753636261 + 0.3032806837 + 0.0604180499 + -0.2851974368 + -0.1318419288 + -0.1369773622 + -1.0050621724 + 0.4592854729 + -0.5367611149 + -0.7810309148 + -0.9202002259 + 0.0669989367 + 1.7276884639 + -0.9999769999 + 1.0285707457 + 1.1542196303 + -0.6086259937 + -0.0759605467 + -0.9023685322 + -0.1508870075 + 0.6164065665 + 0.3333376818 + -0.7858766466 + 0.4294231053 + -0.4407090829 + 0.7736383708 + -0.2359834008 + -0.0202907128 + -0.2180730486 + -0.6840055578 + -0.8463543049 + -0.1538054213 + 0.8565837683 + -0.2703235873 + -0.0508505534 + 0.0559036001 + -1.2569307297 + 0.0145876741 + 0.3387996939 + 0.3199708674 + -0.2029252897 + -0.0472493730 + -0.6309356950 + 0.8896411965 + -2.0955514047 + 0.4279469201 + 0.0266378958 + 1.4070332400 + -0.0294007300 + 0.3407484478 + -0.8172902279 + 1.6487546807 + -0.0623547386 + 0.3883346270 + 0.0784087968 + 0.5987994829 + -2.0482785708 + -0.0878347656 + -1.5024420974 + 2.8311533001 + -1.9208463310 + -0.9728285530 + -0.4000267303 + 0.0916188942 + 0.0652916261 + -0.2063674689 + -0.4998824884 + 0.5934900052 + -0.3538291998 + -0.2192364250 + 0.7330223549 + -0.0143295732 + -1.0152116046 + 0.4316079184 + -2.2107091847 + -2.7316551236 + -0.6181078170 + -2.3335805886 + -0.2451520870 + -0.3100282558 + 0.0797196058 + -0.5008548511 + -0.8840659238 + -0.1130072915 + 0.2551511750 + -0.3179275739 + 1.0384571273 + 0.6575601296 + 1.6034851298 + -2.3886312909 + -0.9339623524 + -1.2643663283 + -0.0148557048 + 0.1206068884 + 0.0133351930 + -0.3060192388 + 1.2442941197 + 1.2913622498 + 0.4127824106 + -0.0259057296 + -0.6683841364 + -0.7607917591 + -1.5364039498 + -2.0420547619 + 1.0021196401 + 0.6885654807 + 0.8722571125 + -1.8557931911 + -0.1943362643 + -0.0334702134 + -0.1250534993 + 0.7684573398 + -0.6287528033 + -0.1237433239 + 0.3552105233 + -0.1326254090 + -1.1625292734 + -0.3730818618 + -0.1193215635 + 5.2965831132 + -0.4618024048 + -0.0004434927 + 4.2724404576 + -0.2706485705 + -0.2992525783 + 0.4444540238 + 1.1950931653 + 0.2349044910 + -0.1070516985 + 0.4369045762 + -0.0444983410 + 0.2153442351 + -1.1251010384 + -1.4979626726 + -0.5551913574 + -2.0694528611 + 0.2606234991 + -2.2022190083 + -0.1144456894 + -0.1258836280 + -0.3684364718 + -0.2583360506 + -0.4544922852 + -0.2618750396 + 0.2359057839 + 0.1613573769 + 0.9904412492 + -0.1016524499 + -1.0657100465 + 0.8605886894 + 0.1413029799 + -0.1893761626 + -3.7391061335 + 0.0036828432 + 0.3886376713 + -0.6562280624 + 0.1083763220 + -0.0391240429 + 0.2267509693 + -0.2058136409 + -0.1430979256 + 0.7009168993 + 0.4931955095 + 0.7863721995 + 0.2472528221 + -1.2495204718 + 0.6875830102 + 1.9466142831 + 0.1023390652 + -0.2558956548 + 0.2852365762 + 0.0029291118 + 0.9868865541 + 0.0403577509 + -0.1047418136 + -0.3488408483 + -0.9674470264 + 0.1494635568 + 0.2065713356 + 2.3167621560 + -0.4749087023 + 1.3388042843 + 2.6993169368 + 0.0429258126 + 0.0103415735 + 0.2764993198 + 0.6813767545 + -0.4331521111 + 0.2551211682 + -0.2364161739 + -0.3079983949 + 0.6467916994 + -1.5260399719 + 0.6265168530 + -0.8105200453 + -0.3736370520 + 0.3084884217 + -0.2992212659 + -0.0273815678 + 0.1049134175 + 0.2536801614 + -1.1511637867 + -0.9000689224 + 0.1443339389 + 0.0620394402 + 1.9992994309 + 0.7843928157 + 1.4391271323 + -0.3321939402 + -2.4382905743 + -1.6734428117 + -0.9249641999 + -1.3018867082 + 0.0152212636 + 0.3104785525 + -0.2492140028 + -0.8955123746 + 0.9869474327 + 0.0822669444 + -0.1830559445 + -1.1230333927 + -0.1385515232 + -0.3696105195 + 0.1082286260 + 0.1748680549 + -1.2177151081 + 0.1079492551 + -0.2859594318 + -0.3121904922 + 0.1034155480 + 0.1806808724 + -0.2580117886 + 0.3535325828 + 0.0229540981 + 0.3238516401 + -0.7821787424 + -0.5357628124 + 1.2345527437 + 1.8953010665 + 0.3961253271 + -0.4570288514 + 0.4972780485 + 1.5141288000 + 0.1366535654 + -0.0558186183 + 0.5826411377 + -0.1801513810 + 0.4953259346 + -0.0545313333 + -0.1340448904 + -0.1234905918 + -1.2417564423 + -0.8220806959 + 0.1234736475 + -0.3094409144 + 0.3831220587 + -0.1464400551 + -0.2343229869 + 0.0007787294 + -0.4790095880 + 0.6993700632 + -0.1998249300 + 0.2858428262 + -0.2110018462 + 0.1624702703 + 0.6789582127 + -0.4868270904 + -0.2768406958 + -0.7069002115 + -0.6879166506 + -2.0867370236 + -0.7994656137 + 0.1719842944 + -0.0000752220 + -0.0003613176 + -0.0029232214 + 0.0445647221 + 0.0222816566 + -0.0003398342 + 0.0003305899 + -0.0272082042 + -0.0176071818 + 0.0295840498 + 0.0939072748 + -0.0735707973 + 0.0340777246 + -0.0573394490 + -0.1135653336 + -0.1319696539 diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain/nnp-predict/hardness.001.data b/examples/interface-LAMMPS/4G-examples/carbon-chain/nnp-predict/hardness.001.data new file mode 100644 index 0000000000..60e1493e7c --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/carbon-chain/nnp-predict/hardness.001.data @@ -0,0 +1 @@ + 0.0088953312 diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain/nnp-predict/hardness.006.data b/examples/interface-LAMMPS/4G-examples/carbon-chain/nnp-predict/hardness.006.data new file mode 100644 index 0000000000..e8464ac99e --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/carbon-chain/nnp-predict/hardness.006.data @@ -0,0 +1 @@ + 0.0661189426 diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain/nnp-predict/input.data b/examples/interface-LAMMPS/4G-examples/carbon-chain/nnp-predict/input.data new file mode 100644 index 0000000000..dc858aa5f1 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/carbon-chain/nnp-predict/input.data @@ -0,0 +1,16 @@ +begin +atom 1.17284095486 -0.172504222684 -0.667448516865 C -0.00802366916667 0.0 0.0347925826351 -0.00110373556182 0.0172205087376 +atom -1.1595434822 -0.350641000445 -0.467598107194 C -0.00855427916667 0.0 -0.0190916650141 0.00319122911054 0.00166842074686 +atom 3.72594054969 -0.0837975179097 -0.229777168673 C -0.00986190916667 0.0 -0.0218470438236 -0.00628540399811 -0.0170756379211 +atom -3.69146983116 -0.334172643167 -0.21088223315 C -0.0100583891667 0.0 -0.0301687534058 0.0106478678179 -0.00452518599678 +atom 6.07758586771 -0.166745226042 -0.145024035228 C -0.00672012916667 0.0 0.00266924762633 -0.00156314063781 0.0115961079544 +atom -6.06809789367 -0.00253733508489 -0.0705357610724 C -0.00417966916667 0.0 0.0380293993069 -0.012272279507 -0.00385017456324 +atom 8.59164353464 -0.0806915075831 0.402236831619 C -0.0283825591667 0.0 0.0114358510185 0.0168883247486 -0.0145042007862 +atom -8.60892564573 0.117192245354 0.0982851777904 C -0.0314335491667 0.0 -0.0313212312302 0.00897304604753 0.0196935694367 +atom 10.8705405815 0.51581338865 0.435826522093 C -0.0539909791667 0.0 -0.0207616703214 -0.00491358425534 0.014173822701 +atom -10.8879581104 0.411807821319 0.694948565342 C -0.0495567391667 0.0 0.0330796233985 -0.00720705271362 -0.0192967826535 +atom 12.661965991 1.19502446714 1.1691448209 H 0.104980830833 0.0 -0.00448104672571 -0.00638001418343 -0.00747636563225 +atom -12.9307322131 0.525058551796 0.728011456903 H 0.105781040833 0.0 0.00766470653545 2.474313253e-05 0.00237591797661 +energy -381.611525444 +charge -0.0 +end diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain/nnp-predict/input.nn b/examples/interface-LAMMPS/4G-examples/carbon-chain/nnp-predict/input.nn new file mode 100644 index 0000000000..a53e0fa164 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/carbon-chain/nnp-predict/input.nn @@ -0,0 +1,185 @@ +## ############################################################# +### This is the input file for RuNNer +### ############################################################# +### General remarks: +### - commands can be switched off by using the # character at the BEGINNING of the line +### - the input file can be structured by blank lines and comment lines +### - the order of the keywords is arbitrary +### - if keywords are missing, default values will be used and written to runner.out +### - if mandatory keywords or keyword options are missing, RuNNer will stop with an error message + +### THIS INPUT.NN IS AN EXAMPLE, IT IS NOT A REALISTIC CASE +### It contains only a subset of all keywords + +######################################################################################################################## +### general keywords +######################################################################################################################## +use_electrostatics +use_short_nn +nnp_gen 4 # nnp_type_gen --> nnp_gen +runner_mode 3 +parallel_mode 1 +number_of_elements 2 +elements C H +random_seed 10 +random_number_type 5 +remove_atom_energies +atom_energy H -0.458907306351869 +atom_energy C -37.748111931202914 +initial_hardness H 10.0 ## fixed_atomhardness--> initial_hardness +initial_hardness C 10.0 +fixed_gausswidth H 0.585815056466 +fixed_gausswidth C 1.379499971678 +energy_threshold 100.0d0 +bond_threshold 0.4d0 +ewald_prec 1.0e-6 # for optimal combination of ewald parameters +screen_electrostatics 4.8 8.0 +######################################################################################################################## +### NN structure of the electrostatic-range NN +######################################################################################################################## +global_hidden_layers_electrostatic 2 +global_nodes_electrostatic 15 15 +global_activation_electrostatic t t l +global_hidden_layers_short 2 +global_nodes_short 10 10 +global_activation_short t t l +## element_hidden_layers_electrostatic needs to take care !!! should check the output +######################################################################################################################## +### symmetry function generation ( mode 1): +######################################################################################################################## +test_fraction 0.1 + +######################################################################################################################## +### symmetry function definitions (all modes): +######################################################################################################################## +cutoff_type 2 + + +# radial H H +symfunction H 2 H 0.000000 0.000000 8.000000 +symfunction H 2 H 0.006000 0.000000 8.000000 +symfunction H 2 H 0.011000 0.000000 8.000000 +symfunction H 2 H 0.018000 0.000000 8.000000 +symfunction H 2 H 0.026000 0.000000 8.000000 +symfunction H 2 H 0.035000 0.000000 8.000000 + +#radial C H +symfunction C 2 H 0.000000 0.000000 8.000000 +symfunction C 2 H 0.013000 0.000000 8.000000 +symfunction C 2 H 0.029000 0.000000 8.000000 +symfunction C 2 H 0.054000 0.000000 8.000000 +symfunction C 2 H 0.093000 0.000000 8.000000 +symfunction C 2 H 0.161000 0.000000 8.000000 + +symfunction H 2 C 0.000000 0.000000 8.000000 +symfunction H 2 C 0.013000 0.000000 8.000000 +symfunction H 2 C 0.029000 0.000000 8.000000 +symfunction H 2 C 0.054000 0.000000 8.000000 +symfunction H 2 C 0.093000 0.000000 8.000000 +symfunction H 2 C 0.161000 0.000000 8.000000 + +# radial C C +symfunction C 2 C 0.000000 0.000000 8.000000 +symfunction C 2 C 0.010000 0.000000 8.000000 +symfunction C 2 C 0.023000 0.000000 8.000000 +symfunction C 2 C 0.041000 0.000000 8.000000 +symfunction C 2 C 0.065000 0.000000 8.000000 +symfunction C 2 C 0.103000 0.000000 8.000000 + + +# +# angular + +symfunction C 3 C C 0.0 1.0 1.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 C C 0.0 1.0 2.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 C C 0.0 1.0 4.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 C C 0.0 1.0 8.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 C C 0.0 -1.0 1.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 C C 0.0 -1.0 2.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 C C 0.0 -1.0 4.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 C C 0.0 -1.0 8.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff + +symfunction C 3 H H 0.0 1.0 1.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 H H 0.0 1.0 2.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 H H 0.0 1.0 4.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 H H 0.0 1.0 8.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 H H 0.0 -1.0 1.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 H H 0.0 -1.0 2.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 H H 0.0 -1.0 4.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 H H 0.0 -1.0 8.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff + +symfunction C 3 C H 0.0 1.0 1.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 C H 0.0 1.0 2.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 C H 0.0 1.0 4.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 C H 0.0 1.0 8.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 C H 0.0 -1.0 1.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 C H 0.0 -1.0 2.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 C H 0.0 -1.0 4.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction C 3 C H 0.0 -1.0 8.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff + + +symfunction H 3 C C 0.0 1.0 1.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction H 3 C C 0.0 1.0 2.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction H 3 C C 0.0 1.0 4.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction H 3 C C 0.0 1.0 8.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction H 3 C C 0.0 -1.0 1.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction H 3 C C 0.0 -1.0 2.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +#symfunction H 3 C C 0.0 -1.0 4.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +#symfunction H 3 C C 0.0 -1.0 8.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff + +symfunction H 3 H C 0.0 1.0 1.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction H 3 H C 0.0 1.0 2.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction H 3 H C 0.0 1.0 4.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction H 3 H C 0.0 1.0 8.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction H 3 H C 0.0 -1.0 1.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction H 3 H C 0.0 -1.0 2.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +#symfunction H 3 H C 0.0 -1.0 4.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +#symfunction H 3 H C 0.0 -1.0 8.0 8.000000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff + + +######################################################################################################################## +### fitting (mode 2):general inputs for electrostatic range AND electrostatic part: +######################################################################################################################## +epochs 10 +points_in_memory 500 +mix_all_points +scale_symmetry_functions +center_symmetry_functions +fitting_unit eV +######################################################################################################################## +### fitting options ( mode 2): electrostatic range part only: +######################################################################################################################## +optmode_short_energy 1 +optmode_short_force 1 +short_energy_error_threshold 0.8 +short_force_error_threshold 0.8 +kalman_lambda_charge 0.98000 +kalman_nue_charge 0.99870 +kalman_lambda_short 0.98000 +kalman_nue_short 0.99870 +#use_old_weights_electrostatic +#force_update_scaling -1.0d0 +#electrostatic_energy_group 1 +#electrostatic_energy_fraction 1.00 +#electrostatic_force_group 1 + +short_force_fraction 0.025 +use_short_forces +weights_min -1.0 +weights_max 1.0 +precondition_weights +repeated_energy_update +nguyen_widrow_weights_short +regularize_fit_param 0.00001 ## 4G cases L2 regularization +######################################################################################################################## +### output options for mode 2 (fitting): +######################################################################################################################## +write_trainpoints +write_trainforces +#write_traincharges +######################################################################################################################## +### output options for mode 3 (prediction): +######################################################################################################################## +calculate_forces +#calculate_stress + diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain/nnp-predict/scaling.data b/examples/interface-LAMMPS/4G-examples/carbon-chain/nnp-predict/scaling.data new file mode 100644 index 0000000000..58924a796e --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/carbon-chain/nnp-predict/scaling.data @@ -0,0 +1,61 @@ + 1 1 0.000000000 0.168474325 0.051436597 + 1 2 0.304058579 0.417104776 0.345915594 + 1 3 0.000000000 0.159465228 0.047693255 + 1 4 0.000000000 0.152326768 0.044784312 + 1 5 0.270367239 0.377289298 0.312242885 + 1 6 0.000000000 0.142866546 0.041009575 + 1 7 0.000000000 0.132772126 0.037086368 + 1 8 0.236241291 0.336573119 0.278003131 + 1 9 0.000000000 0.122265892 0.033122717 + 1 10 0.194043783 0.286076543 0.235857711 + 1 11 0.146413959 0.230979612 0.188000406 + 1 12 0.094328785 0.167444236 0.133300930 + 1 13 0.000000000 0.003940598 0.000766277 + 1 14 0.000000000 0.002179848 0.000395242 + 1 15 0.000000000 0.022615147 0.006688070 + 1 16 0.006799063 0.014786064 0.009854503 + 1 17 0.000000000 0.000754211 0.000118471 + 1 18 0.000000000 0.000307111 0.000031177 + 1 19 0.000000000 0.020171446 0.006040265 + 1 20 0.006447566 0.012997039 0.009490438 + 1 21 0.000000000 0.016749223 0.005002441 + 1 22 0.005799086 0.011113091 0.008844953 + 1 23 0.000000000 0.012662314 0.003565243 + 1 24 0.004417978 0.011019545 0.007821957 + 2 1 0.000000000 0.528085920 0.086499956 + 2 2 0.243551003 0.576397651 0.478191952 + 2 3 0.220486953 0.527469369 0.437635603 + 2 4 0.000000000 0.503534550 0.078079729 + 2 5 0.195097154 0.473305655 0.392510705 + 2 6 0.000000000 0.474879557 0.069517706 + 2 7 0.166254512 0.411783730 0.340934855 + 2 8 0.000000000 0.433337270 0.058978785 + 2 9 0.136220939 0.347964660 0.286400724 + 2 10 0.000000000 0.375671652 0.047011546 + 2 11 0.101581283 0.273092311 0.221977741 + 2 12 0.000000000 0.292877983 0.033333347 + 2 13 0.000000000 0.015267809 0.000607918 + 2 14 0.000000000 0.020367325 0.002323101 + 2 15 0.000000000 0.006658033 0.003990472 + 2 16 0.000000000 0.009284484 0.000324103 + 2 17 0.000000000 0.024985840 0.002803020 + 2 18 0.003522361 0.012523471 0.008029970 + 2 19 0.000000000 0.011921850 0.000429967 + 2 20 0.000000000 0.015558424 0.002023934 + 2 21 0.000000000 0.006518589 0.003941639 + 2 22 0.000000000 0.003823383 0.000146152 + 2 23 0.000000000 0.023446294 0.002503853 + 2 24 0.003512986 0.012433317 0.007981137 + 2 25 0.000000000 0.008678726 0.000229107 + 2 26 0.000000000 0.010714201 0.001695750 + 2 27 0.000000000 0.006384431 0.003878387 + 2 28 0.000000000 0.001758371 0.000060041 + 2 29 0.000000000 0.021095757 0.002319082 + 2 30 0.003504699 0.012339772 0.007947861 + 2 31 0.000000000 0.004699984 0.000069193 + 2 32 0.000000000 0.010701233 0.001357400 + 2 33 0.000000000 0.006338867 0.003757820 + 2 34 0.000000000 0.000942648 0.000023014 + 2 35 0.000000000 0.017137757 0.002111679 + 2 36 0.003476868 0.012155470 0.007883155 + -0.2691374625 -0.2381480047 diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain/nnp-predict/weights.001.data b/examples/interface-LAMMPS/4G-examples/carbon-chain/nnp-predict/weights.001.data new file mode 100644 index 0000000000..6837a23f06 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/carbon-chain/nnp-predict/weights.001.data @@ -0,0 +1,381 @@ + -1.4888017024 + -1.0017511436 + -1.1705029344 + 0.6414103790 + 0.2140403300 + -0.1026432602 + -0.0174383388 + 0.3331085986 + 0.3793430722 + -0.3303750465 + 1.4789792152 + -0.8809387034 + -0.7433616539 + 1.9484973301 + 0.3899739566 + -1.5454192398 + -0.9055489974 + -0.8277917923 + -0.5777927282 + -0.5223132192 + -0.8810762974 + -0.1101163560 + -0.1533430498 + -0.2377377963 + 0.2138962565 + -0.0132007576 + 0.4904505541 + -0.0335941714 + -0.3806985032 + -0.5236784919 + -0.6209355724 + -0.1368801342 + -0.0088625262 + -0.3759965136 + -0.0733722403 + -0.0012326042 + -0.1624516438 + -0.0273982461 + 0.3317405833 + 0.2815090995 + 0.1875439696 + 0.6260027685 + 0.5215529418 + -0.5322396567 + 0.3446091767 + 0.0347493778 + -0.4563104126 + 0.1104412679 + -0.1347965805 + -0.5622254472 + 0.3871238242 + 0.3362064347 + 0.1822209069 + -0.3223321905 + 0.0701017737 + 0.3762275128 + 0.3961039164 + 0.4778753236 + -0.5685960130 + 0.4814378311 + 0.1993690095 + -0.1235293614 + 0.2910057032 + -0.9505893382 + 0.2692414487 + 0.6278566042 + 0.1037176712 + 0.4841582715 + -0.1892464641 + 0.9434407586 + -0.6178794870 + 0.9091361754 + 1.1933435533 + -1.4155870671 + -0.1189239170 + 0.7269244449 + 0.2703700120 + -0.1793085568 + 0.1248321810 + 0.2106361067 + 0.8806724501 + 0.4276010456 + 0.4776106525 + 0.0506541684 + -0.1786751640 + -0.0763037363 + -0.3420462616 + -0.1143970958 + 0.3704849225 + 1.5066744083 + -0.2367170132 + -0.1457966423 + -0.0308319311 + -0.2730000774 + 0.6488153491 + 0.8879587482 + 0.2063419313 + 0.0122982782 + 0.4502714143 + 0.1871250710 + -0.2165619759 + -0.0435890354 + -0.5560803877 + 1.4521312199 + 0.2342364551 + 0.7601873569 + -0.1991963220 + 0.2642172811 + 0.1158846780 + 1.1960869146 + -1.0889586625 + -0.8817908502 + 0.3506735846 + -0.8351667224 + -0.9248840778 + -0.5400175749 + 0.4998695561 + -0.3882540978 + -0.3622393196 + -0.6569324324 + 0.0363303904 + 0.5447484487 + -0.7338996921 + -0.0781323293 + 0.2238236356 + -0.9167299330 + 0.4580166800 + 0.0143999708 + 0.5247884201 + -1.0815517756 + 0.0402330966 + 0.1056890409 + -0.0094211343 + -0.0013035368 + 0.4797689057 + 0.5187854610 + 0.5723168941 + -0.1819713182 + 0.4015321816 + -0.1681640071 + 0.5301870488 + 0.0931431814 + 0.0290987728 + 0.4205243136 + 0.4264724644 + -0.6957253717 + 0.1909090918 + 0.3581991152 + -0.1416601912 + -0.1123970840 + -0.1314235841 + 0.1688318613 + -0.1379177947 + 0.3532596357 + -0.6704295045 + -0.2946578835 + -0.1720089868 + -0.1537416401 + -0.2688881698 + -0.3799738100 + -0.7106331481 + 0.4367219986 + 0.5855889382 + -0.3899779563 + -0.2792952026 + -1.5245808139 + -0.5513806266 + 0.8692974234 + -0.2741632804 + -0.6062190375 + -0.3604725451 + 0.3259486516 + 0.3363966232 + -0.0442549617 + -0.0188410038 + 0.6462078306 + -0.1180726862 + 0.3669540581 + 0.3128139913 + 0.0581398132 + 0.1778325171 + 0.0148846415 + -0.4429995921 + 0.2390172381 + -0.1331025880 + -0.6024920452 + 0.5117700657 + -0.2691642687 + -0.2315779607 + -0.3163003641 + -0.0127591756 + -0.4391654338 + -0.3925018208 + -0.4744533821 + -0.2107614189 + 0.0018311472 + 0.0994113312 + -0.3325323373 + -0.0877343069 + -0.0968864505 + 0.6322296571 + -0.6009314321 + 0.5239541145 + 0.4070156005 + -0.2424100255 + 0.1701964662 + -0.1891924004 + -0.1725962288 + -0.7454897924 + -0.5669621459 + 0.1908183223 + 0.1942187055 + 0.0604871372 + -0.2492556116 + -0.0385591976 + -0.4468781371 + -0.5177978893 + -0.4064720805 + -0.1066245329 + -0.0948811797 + 0.1951580772 + -0.4209040086 + 0.3766356111 + -0.3915380758 + -0.0757449805 + 0.1359964622 + -0.3250915212 + 0.0933939924 + 1.1579791964 + 0.0838738469 + 0.2034585376 + -0.1635881649 + -0.1456949933 + -0.3592021673 + 0.2137216945 + 0.8663164242 + -0.5406019849 + 0.5695388479 + -0.5641558406 + -0.5315446888 + 0.1534782506 + 0.1169388218 + 0.5654266064 + 1.0147237347 + 1.3732022653 + 0.6500158986 + 1.1632835797 + -0.5884712191 + 0.2854592057 + -0.7358820889 + -1.4883158150 + -1.4659492093 + 0.6832997457 + -0.8368397154 + -1.1717355422 + -1.1242763048 + 0.8232282353 + 1.0516581383 + -1.2828360647 + -0.6386923945 + -0.1513156265 + -0.9376289558 + 1.3851629835 + 0.8867636168 + 0.7387855490 + -0.8683467466 + -0.4716412042 + -0.6897128476 + 0.4095249979 + 0.5762449737 + -0.2665504893 + 0.3188790824 + 0.1051138437 + 0.6889232475 + 0.9968166073 + 1.1289109944 + 0.6421847440 + 0.6455952692 + -1.3277342307 + 0.6607803174 + 0.3282420919 + -0.6982637371 + 0.6609483163 + 0.3439666041 + -0.3715966414 + 0.0159730175 + -0.1205577528 + 1.0197327655 + -1.3260767632 + 0.4947942862 + -0.1771262309 + 0.2152509228 + 0.7073444199 + 0.4952289425 + -0.3648873709 + -0.6717529937 + -0.8970037869 + -0.3106776487 + 1.4756607507 + 1.3109554608 + 0.7761662035 + 0.2478030259 + 0.7158647333 + -0.9846390602 + -0.2666931357 + 0.7091981268 + -0.5826017017 + -0.5602419898 + 0.7390021308 + -0.5504342883 + -0.1375936285 + -0.4514210761 + 0.2099406133 + 0.2125369737 + -0.2521348016 + -0.0029157092 + 0.4677337161 + 0.1809599129 + 1.0144127591 + 0.3451893959 + -0.6337317414 + -0.0508060743 + -0.3488065093 + -0.5868150461 + -0.4057516293 + -0.5513580134 + -0.5037365214 + 1.0618947134 + -0.4053124485 + -0.1073099713 + -0.1983561674 + 0.9143174940 + 0.3711851453 + 0.1675915481 + 0.9442410385 + 1.4169059444 + 0.8964498483 + 0.6351748598 + 0.3771924872 + 0.1182449734 + 0.5090113687 + 0.6708904047 + -0.8270112269 + -0.5649866970 + -0.4874200759 + -0.3287438684 + 0.3092346389 + -0.2279650134 + -0.4421639806 + 0.4831869975 + -0.7094794603 + 0.1960570902 + -0.4975532963 + -0.9423000986 + 1.0156191991 + 0.0337459525 + 0.4260312858 + -0.0937523612 + -0.0741517372 + -0.7627368761 + -0.0551132364 + -1.2669094800 + 1.5714913564 + -0.4710485224 + 0.3959194509 + -1.4738849406 + 0.6445191585 + 0.6742980006 + -0.0153435455 + -0.1322922446 + -0.1080074201 + 0.2635518470 + 0.0378352369 + 0.0536731840 + 0.0140530090 + -0.2031779658 + -0.0237474741 + 0.0096196990 + 0.2266015533 + -0.0147361168 + -0.1884361464 diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain/nnp-predict/weights.006.data b/examples/interface-LAMMPS/4G-examples/carbon-chain/nnp-predict/weights.006.data new file mode 100644 index 0000000000..af594663d6 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/carbon-chain/nnp-predict/weights.006.data @@ -0,0 +1,501 @@ + 0.4988126195 + 0.2333500107 + -0.6270625769 + -0.5561242588 + -1.7136514762 + -0.8495140302 + 1.3807889920 + -1.2253237904 + -5.5851930899 + 4.4336543038 + -5.8310059573 + 9.6854307799 + -11.5845873869 + 2.9915781442 + -1.7609454569 + -0.7263099698 + -5.3972782280 + 7.4276127494 + 8.1843507119 + 5.2695680615 + 1.7370641889 + -1.0478094589 + 2.3580633268 + 0.3656238471 + 1.4000726410 + -2.1379177958 + 0.8018837667 + -3.6232407545 + 0.5784167988 + 2.0037711657 + -1.7386969168 + 0.5661766613 + -0.8552876467 + 1.5278877215 + 0.9277625481 + 0.4945624721 + -1.1469065843 + 0.6952428253 + 1.2478624896 + -0.6247735638 + 4.6401707962 + -5.3890483040 + 7.4057861676 + -0.7563956219 + 1.5085808253 + -1.5338851576 + 2.4343947310 + -5.8766288936 + -3.2789983987 + -0.9531639771 + -0.7797074194 + 0.9770324587 + -0.3658168434 + 2.0555735602 + 0.9151165129 + 1.0694077035 + -2.3265720460 + 1.0474519127 + 3.4676467267 + -1.6817176305 + 1.8901741894 + -3.1493610925 + 4.3195675913 + -0.9101387445 + -0.0235615856 + -0.6341420316 + 1.4391787624 + -1.1700818698 + -4.4647611899 + -4.6297294139 + 0.5307326772 + 0.4522905573 + 0.0281025392 + 0.8022153008 + -0.2020008715 + 1.1630244599 + -1.7975982238 + -0.7161971065 + 2.4945847312 + -1.1030933654 + -1.7917926534 + 1.5089729983 + -1.9135120454 + 0.2219832303 + -1.4067304601 + 1.3393584012 + -0.9444882990 + 4.0295931163 + -1.5028677166 + -4.3035049355 + 0.3228761674 + -0.7117266734 + 0.8716567530 + -0.8834077268 + -2.7781412728 + 0.4227685619 + 0.1096695390 + -2.1299870380 + 0.9464395153 + 0.7675960895 + -2.5730115385 + 1.9441568677 + -1.8953940211 + 0.4468980042 + -2.2908365293 + 5.8189722038 + 2.6613268856 + -5.3896681325 + 4.3875814858 + 5.5886578572 + -2.9868073365 + -0.5252196518 + 3.7757167958 + -2.5820113912 + -1.5679499812 + -1.8767402692 + 4.2438720196 + -2.6314236910 + 0.7309157677 + 1.7766412668 + 0.4688814169 + -0.7220988720 + -0.7991922350 + 0.0028254203 + 0.0941370702 + 0.5208512290 + -0.5706618504 + -0.5515441156 + -0.2659123095 + -1.4694000130 + 1.7186450474 + 0.6273878425 + -0.0207374255 + 1.0827373756 + 0.4692959942 + 0.0259924907 + -0.3359692841 + 1.9232335680 + -1.0385466417 + -1.5644351663 + 0.7442681208 + 0.2161678894 + -0.5195251983 + 0.8084709251 + 0.3693888916 + -0.4677395359 + -1.0386942178 + 1.2508562861 + 0.0713683648 + -0.0881808842 + -0.1655617047 + 0.1027044043 + -0.5976710876 + -0.0810256897 + 0.2880694229 + 0.5107853918 + -0.9855111317 + -0.6061617451 + -0.1532335023 + -1.3921311755 + 0.4831152350 + 0.7934273899 + 0.6914495965 + -2.6423096523 + -0.7341511560 + 0.2266669956 + 0.9685629898 + 0.6701614788 + 0.0610384671 + -0.3647890996 + 0.4577273718 + -0.2450614892 + -0.0206617557 + -0.6428462404 + 0.2040841335 + 0.8660110279 + 0.2394171932 + 0.1193455495 + -0.5206197631 + 0.0458338748 + 0.2789626545 + -0.0816378637 + -0.1398145562 + -0.2623553687 + -0.5776440456 + 0.1673237487 + -0.3751247933 + 0.0955357161 + -0.3032770808 + -0.6104619098 + 0.3767111264 + -0.5853577220 + -0.1880251309 + 2.9031811042 + 1.5204530577 + -1.2153431350 + -0.6105367488 + 1.7361159985 + 0.1607948255 + -1.1338007119 + 0.4323525468 + -0.2207223591 + 0.2551006556 + 0.4553235775 + 0.3039502614 + -0.7839329268 + -0.5790589876 + 0.9034380562 + -0.9863057696 + -0.3341275762 + -0.3103878231 + 1.1747628451 + -0.4955912341 + -0.2593085971 + -0.1831933255 + 0.1386239703 + 0.1351348903 + 0.5477194317 + -0.5852767156 + 0.5303955820 + -0.1446033209 + 0.2191720387 + 0.1932086031 + -1.9319020430 + -0.5559595163 + -0.0102985254 + -0.1302326978 + -0.2617692823 + 1.6419795171 + 0.5776204725 + -0.9412750040 + -0.1993628739 + 0.6521382145 + -0.9929785697 + 0.5950700057 + 0.1429896132 + 0.2651382898 + -0.0189151326 + -0.8032739586 + -0.6451458292 + 0.7252048304 + 0.8505826762 + -0.4891713698 + 0.1010309961 + -0.5094773773 + 0.5657754422 + 0.7641180083 + 1.2538636374 + -0.8359820870 + 0.9522253814 + -0.5702427911 + 1.3939143256 + -0.9199561700 + -2.0753920527 + 0.0078065840 + -0.4958894527 + -0.7762367335 + 1.0550235312 + 0.3118497625 + 0.7820816840 + -0.9580272705 + -0.0695754577 + 0.5996762419 + -0.5302170878 + 0.5337786263 + -1.3151379227 + 0.6298211124 + 0.3903511152 + -1.5886272636 + -1.5952001021 + 1.4229885183 + -1.5926416700 + 1.1544891882 + -0.0823616956 + -0.6719403413 + -0.5465337112 + 2.5362655453 + -0.6824943880 + 0.7371571536 + 0.6914815828 + -0.3715961810 + -1.9788947764 + -0.2007003560 + 1.3764862469 + 1.7063721276 + -0.7941208807 + -1.2979073114 + 0.2929389776 + 2.6607356014 + -0.3501880708 + -0.5698942370 + -0.1145690272 + 0.7052623903 + -0.0986231493 + 0.0501052240 + 0.4840264173 + 0.0718993610 + -0.4473618125 + -0.4468800945 + -0.2926686878 + -0.5160829222 + -0.1073865266 + -0.0488785732 + -0.1190745629 + 0.5322601573 + -0.9505109166 + -0.4998731660 + -0.6076463535 + 0.2005808398 + -0.3496677080 + 0.5126591628 + -0.4106614867 + 0.3118806403 + 0.2054533727 + -0.1310373811 + 0.5281343242 + 0.2381720944 + -0.2516175087 + -0.1524070306 + -0.1712794805 + 0.5201635284 + -0.4885309229 + -0.2702192595 + -0.0765496464 + 0.2018052961 + 0.9774501867 + -0.0010153244 + 0.6831955554 + 0.4232323683 + 0.2710436411 + -0.9704675986 + 0.9331251968 + -1.1416029699 + -0.2575623083 + -0.3708609736 + -0.0022606783 + -1.8611528320 + 0.3692998870 + 1.0962265993 + 0.0167031497 + -0.0330012823 + -0.3495008580 + 0.2345062287 + 1.7149879655 + -0.1015769556 + 0.7210845730 + -0.5351232644 + 0.3835052218 + -5.1265617747 + -1.2069301503 + 1.1218620976 + -0.2008038187 + -0.3298501778 + 0.6375943878 + -0.8440773745 + -0.4000842443 + -1.2623349544 + -0.2331283624 + 1.8507340611 + 0.7364544060 + -0.6986400942 + 1.5643414321 + 0.7031080372 + -1.3217719817 + 0.2464932181 + 0.4855388690 + 0.4472271081 + -1.8950013354 + -0.0291165217 + -0.3889000759 + -0.3449918120 + 0.9259621865 + 0.4445829001 + 1.0044290441 + 0.3064796837 + -1.2920560397 + -0.7465311208 + -0.9761810139 + -1.4261964870 + -0.3268210343 + -1.2902810803 + -0.3870526851 + 0.4620780948 + 1.2062408859 + -0.3616392115 + 1.7336733627 + -1.0950013342 + 0.3023868640 + -1.6207717188 + 0.8309459819 + 1.2040729358 + 1.5755857071 + 0.4106146399 + -1.7040928178 + 0.1209045965 + 0.2446312674 + 0.8825766451 + 0.7464427796 + -2.1354541817 + 0.8762824188 + -0.5214255764 + 1.8837087741 + -2.3583224756 + -1.2646593990 + 0.6298794549 + 1.8265123394 + 0.0274750581 + -0.3847340403 + -1.2963772886 + 0.0425333956 + -0.3194681394 + -0.7714960386 + -1.0299329334 + -0.8918931353 + -0.5063708996 + 0.7947193602 + -0.9883677913 + 0.5941103791 + -0.0174986380 + -0.4513428041 + -1.3948559828 + 0.6865237388 + 0.1779267221 + -1.0582507946 + 0.0902351914 + 0.8593035599 + -0.7109676092 + -0.5495865215 + -0.7680305365 + -0.2293672380 + 1.2127216520 + 0.4703594846 + 2.2597517861 + -0.9316702669 + 1.1374446354 + 0.0605951928 + -1.1767977150 + 0.6458472740 + 0.7435539228 + -0.5967863639 + 1.7213512625 + 1.4608923575 + -0.0230722317 + 0.9245740916 + -0.5670412157 + 1.0923707101 + 2.5579603162 + -0.4084933162 + -2.4465662329 + 1.1029078037 + -0.1337530669 + -0.7335264146 + 0.5612610379 + 0.7601368841 + 1.2256803127 + -0.2319108010 + -0.1660455553 + 0.4558733055 + 1.2737366265 + -0.1617116068 + 1.7168877113 + 1.3642093066 + -4.2142988879 + -2.3157088970 + -0.8576456604 + 0.4277985001 + 0.8520764758 + -1.5974616550 + 0.1448753171 + -0.3901123062 + 0.4094018849 + -0.2279592277 + 1.6430874190 + 0.2973413908 + 0.9081956646 + 1.1774480522 + -0.8284716649 + -0.4132023133 + 1.7034401216 + -0.1379073676 + 1.6521417102 + -0.9910527696 + -1.2614006319 + -0.1850375673 + 1.2375387159 + 0.6645192080 + -1.0078191133 + -2.0557353834 + 0.4970859499 + -0.1532364135 + 0.1075238564 + -0.0767842582 + -0.0405978443 + 0.0170841168 + 0.1272549346 + -0.1389386596 + 0.0209758886 + 0.1410290303 + 0.0375120806 + 0.1433812705 + -0.0562850466 diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain/nnp-predict/weightse.001.data b/examples/interface-LAMMPS/4G-examples/carbon-chain/nnp-predict/weightse.001.data new file mode 100644 index 0000000000..94c02c3f67 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/carbon-chain/nnp-predict/weightse.001.data @@ -0,0 +1,631 @@ + -0.7239126988 + 0.2887945015 + 0.6150030559 + -0.0745244807 + 0.1922931645 + 0.5450717030 + 0.3523676687 + -0.1354191259 + -0.4936744039 + 0.1006712283 + -0.1249498936 + -0.0498441201 + 0.7917993654 + -0.9537905777 + 0.1535540424 + 1.1353879291 + 0.8394531997 + -0.1487668139 + 0.5615669417 + 0.6303217018 + -1.3897871019 + 0.1019402863 + 0.2169914029 + 0.5194776737 + 0.1420931646 + 0.3045739822 + -0.1394122767 + -0.5010318613 + 1.7758500650 + -0.1554600431 + -0.5045970714 + 0.2563171005 + 0.5823023801 + -0.0725409840 + 0.1710907699 + 0.5224949313 + 0.2841406013 + 0.0568434388 + -0.4695470699 + 0.2630172573 + -0.1188187700 + -0.0879247900 + 0.7626911139 + -0.9619696508 + 0.1454271827 + -0.3125763270 + 0.2306723887 + 0.5560414749 + -0.0693472884 + 0.1540542690 + 0.5078318715 + 0.2313327463 + 0.2058223962 + -0.4430843269 + 0.3880126730 + -0.1174862436 + -0.1161946387 + 0.7389624395 + -0.9685547341 + 0.1391173811 + 0.5645167545 + 0.7628765708 + -0.2203116335 + 0.2004507556 + 0.4062148600 + -1.2051051907 + -0.0634363545 + -0.0214503453 + -0.0149790536 + -0.0295144439 + -0.0087060105 + -0.1128214180 + -0.6628413561 + 1.4950818081 + -0.1945978324 + -0.0306869670 + 0.1969387456 + 0.5206802343 + -0.0627198851 + 0.1311674263 + 0.4931101702 + 0.1632129264 + 0.3980196606 + -0.3967856189 + 0.5481332932 + -0.1208889239 + -0.1507878648 + 0.7063686033 + -0.9772722099 + 0.1309606921 + 0.3087799901 + 0.1612352084 + 0.4823153576 + -0.0522329278 + 0.1062933702 + 0.4840830818 + 0.0934882240 + 0.5955203461 + -0.3315142730 + 0.7110224688 + -0.1312952873 + -0.1835558144 + 0.6703846021 + -0.9868310017 + 0.1224942606 + 0.1645689037 + 0.7456473392 + -0.2548105745 + -0.0484937609 + 0.2691606171 + -0.9735649496 + -0.0784310651 + -0.2610924679 + -0.3687166683 + -0.0776682545 + -0.2496702204 + -0.1243964768 + -0.7156606934 + 1.1853099325 + -0.2208803374 + 0.7107428608 + 0.1245972705 + 0.4415987072 + -0.0369375045 + 0.0798279814 + 0.4828351875 + 0.0248961836 + 0.7911487769 + -0.2434317705 + 0.8704968862 + -0.1500529782 + -0.2126115506 + 0.6313874451 + -0.9970004981 + 0.1141144175 + -0.1274427812 + 0.7962309534 + -0.2355889924 + -0.2060073369 + 0.1910720306 + -0.6214600035 + 0.0472471455 + -0.4316682249 + -0.5628749916 + 0.0120005476 + -0.3350581770 + -0.1316403958 + -0.6548931281 + 0.7609628003 + -0.2327586835 + -0.2768308979 + 0.8730846939 + -0.1601281293 + -0.2698680072 + 0.1350275859 + -0.1300726988 + 0.2200795206 + -0.4192710269 + -0.5002853590 + 0.2144201100 + -0.0746440503 + -0.0573796222 + -0.5010319615 + 0.2090737107 + -0.2296608955 + -0.2919412227 + 0.9199288763 + -0.1678026400 + -0.4874382412 + 0.0104018057 + 0.4823744279 + 0.2394210410 + -0.5488072029 + -0.1042034269 + 0.3657093808 + 0.4959985506 + 0.1205643819 + -0.4413892972 + -0.4391649291 + -0.2742281945 + 0.4190684820 + 0.0961204989 + 0.3742642447 + -0.0171133830 + 0.0203259161 + 0.4647012616 + -0.2965170081 + 1.8299799256 + -0.4520321626 + 1.0376472514 + 0.2889218837 + -0.5121277956 + 0.7371164386 + -1.3915502658 + 0.2035161470 + 0.0944302736 + 0.6031245807 + 0.1694854581 + 0.0567357054 + 1.1948460688 + -2.0744300664 + -0.0421715484 + -0.1279228219 + -0.3393347509 + -0.3636796090 + -0.1941195551 + -0.3918831342 + -0.5527915590 + 3.1383790735 + 0.1619652185 + 0.1351417172 + 0.2566600444 + 0.3415858815 + 0.0329822840 + 0.5259712518 + 0.3166428024 + 0.2720544405 + -0.2031928098 + -0.1497130702 + 0.2554227301 + 0.2339795465 + -0.0878247890 + -0.0723732895 + -0.3918308227 + 0.1990581192 + 0.0593433379 + 0.3970395692 + -0.1280192008 + -0.0501565679 + 0.2820328181 + -1.1162176032 + -0.3177856041 + -0.0345549372 + -0.1427282580 + -0.3678336601 + -0.1217450488 + -0.5615115812 + -0.0329209585 + 1.6222840291 + -0.3004304712 + 0.3646963055 + 0.1172227234 + 0.2525152644 + -0.1376848947 + 0.2744847796 + -0.0109005959 + -0.4498082488 + 2.3178548262 + -0.2323073111 + 0.9457303992 + -0.2287075151 + -0.7730263612 + 0.7899339793 + -0.5741564614 + 0.3032007929 + 0.1406696628 + 0.2663864897 + -0.0127404972 + 0.5875261240 + 1.7735411304 + -2.6978192791 + 0.2070051097 + 0.1667685917 + 0.2479740621 + 0.5553491185 + 0.0414389085 + -0.4501472767 + -0.7994033710 + 3.9393911257 + 0.2313818101 + 0.0832620405 + 0.2733349294 + 0.3193271475 + 0.0352032634 + 0.5959985179 + 0.2638648244 + 0.3461860157 + -0.4985821414 + -0.0882419264 + 0.1190710412 + 0.1973403747 + -0.0273337073 + -0.1955923495 + -0.1889123056 + 0.1947804572 + 0.0474601895 + 0.2959144791 + -0.2131217107 + -0.0525941651 + 0.0294741906 + -0.7973019953 + -0.3638396473 + 0.0083016994 + -0.0494791596 + -0.3015065003 + -0.0819766246 + -0.5754300076 + 0.1063354627 + 1.1185932995 + -0.4093722556 + 0.0049910518 + 0.3042999527 + 0.2652808211 + -0.0052164558 + 0.7406048061 + 0.1091470368 + 0.4845402185 + -1.0343627009 + 0.0936152692 + -0.1893893992 + 0.1000810173 + 0.0975413541 + -0.4382750302 + 0.2876280917 + 0.1899321260 + 0.0251268282 + -0.0496490847 + -0.4135288160 + 0.0471904219 + -0.4907787450 + 0.0273322797 + -0.3347088908 + 0.0964025273 + 0.2904086691 + 0.0350674705 + 0.0407696838 + -0.5227634769 + 0.3908111682 + -0.1894856454 + -0.5676421016 + 0.1746333982 + 0.3587163358 + 0.1750061981 + -0.2178521416 + 0.9895748995 + -0.3338608730 + 0.7415126920 + -1.8146086903 + 0.7171423069 + -0.8616635025 + -0.0561670403 + 0.4615826984 + -0.8480832721 + 1.2984942136 + 0.1903746795 + 0.0123249513 + -0.5384806607 + -0.6266730119 + 0.4080290844 + -0.6960440685 + 0.8037444530 + 0.1534830613 + -0.1082628251 + 0.9160962132 + 0.6094984776 + 0.1015100027 + -0.4095258021 + 0.5530678481 + -1.4513164547 + -0.4176735583 + 0.6346935615 + 2.1342150657 + -0.6811663238 + 1.1314779128 + 3.1425857700 + -1.5331326022 + 0.6633948167 + -0.1257700039 + 0.5103854134 + -0.4036848360 + 0.5530186902 + -0.3081965212 + 0.2267315032 + 0.3953745349 + 2.1314590509 + 0.0565887093 + -1.7287202730 + -0.4589396281 + -3.9674600260 + -0.3000178951 + -0.5077335546 + -0.9441158289 + 0.4217663337 + 0.2207614838 + -0.7552903929 + 0.0607160013 + 0.0433462892 + 0.1653548351 + 0.9324766316 + 0.0403372731 + 0.5823005196 + 0.1293038028 + -0.6749382658 + -2.7186293281 + -0.4312921665 + -0.8536178045 + -0.8076109696 + -0.0726977714 + 1.1214362946 + -1.0555716640 + 0.1304363388 + -0.2045229328 + 0.2352474674 + 0.1926039953 + 0.5830906528 + -0.6816685445 + -0.1219082562 + 0.2032388797 + -3.9778307429 + -0.3625004369 + -0.5444155305 + 0.0833169442 + 0.0497830738 + -0.1059298415 + -0.0026989849 + 0.2915446945 + -0.3954467122 + 0.6944652336 + -0.2978191663 + -0.0985009952 + -0.1319256551 + -1.3654246516 + -0.3531906351 + 2.3658249178 + -1.1640141859 + -0.0451295578 + -0.1396520714 + -0.1397737977 + -0.5282354995 + 2.3234506544 + 0.3510921999 + -1.2286488405 + -0.5877684953 + -1.5754038597 + 0.1386181482 + 0.4747896480 + 2.3124974834 + -0.1154091427 + -3.6717826431 + -0.5023448531 + -0.6634228915 + -0.8648122660 + 0.5539908295 + 1.0074287123 + 1.3430095267 + 0.0067782116 + -1.0468210452 + 0.1383696007 + 0.1570136118 + 0.4493222267 + -0.3346364851 + -0.1868017266 + -0.2347218182 + -1.4470639662 + 0.7605456187 + 0.7841721636 + 0.4708420770 + -0.9033096823 + 0.4785602343 + -1.1030022637 + -0.4532598361 + 0.3365565343 + -0.1454912361 + 0.1181116339 + -0.3800355191 + 0.7345303172 + -0.9597798454 + -0.7593524378 + -4.9509841157 + -0.0791575638 + -0.1941862936 + 0.0403468596 + 0.4081339705 + 0.6630843610 + 1.2388688837 + -0.0153231897 + -0.3277678472 + 0.7134093224 + -0.5071853265 + 0.1478687622 + -0.0325646715 + 0.1222625370 + 0.6566890964 + -4.1343551145 + 1.3662111661 + 0.1412444701 + 1.4503396439 + 0.7993987216 + 0.5994844244 + 0.0292441111 + 0.5708091715 + -0.4254289643 + -0.1941677388 + 0.2561759817 + 0.2735867279 + 0.1316485273 + -1.0894526110 + 0.5556607416 + 4.4500328768 + 0.4410308445 + 0.3543669125 + -0.1052225181 + -0.4690297496 + 0.1141796344 + 2.1248699847 + 0.0022755636 + -0.7325704842 + -0.1991589858 + 0.7124456787 + 0.4243076956 + -0.1563484087 + -0.2978063306 + -0.0738618473 + 3.3125562022 + 1.1759899194 + 0.0868697799 + 0.6244515067 + 0.0511522888 + 0.1448706733 + 3.2682369874 + -0.1900761605 + -0.5510733940 + 0.0007320805 + 0.3008907036 + -0.0816518405 + -0.1901205116 + -0.2092354986 + -0.7583277390 + -3.0644584043 + -0.4967502537 + -0.3073948323 + 0.9990127518 + 0.8120039124 + 0.8554327591 + 0.7317616298 + -0.0775118554 + 0.8018506965 + 0.1471018000 + 0.4613604031 + 0.2072089488 + 0.1542755371 + -0.1095362468 + 0.6381305577 + 4.0018429281 + 0.6281128253 + 0.7028093418 + -0.0437240014 + -1.0087236425 + 0.0156791310 + -0.6836828591 + -0.2949673395 + -0.8724872409 + 0.7499870822 + 0.9287312435 + 0.4051324357 + 0.2084318549 + -0.1747018390 + -0.8937037212 + -3.8584537053 + 0.8123533897 + -0.3158531386 + 0.6815400658 + -0.2587989522 + 0.3639319981 + -0.0574495276 + -0.4512306469 + 0.2783051568 + -0.2116473900 + -0.3536653580 + -0.2402199614 + -0.7511133513 + 0.0268811114 + -0.2455716463 + 0.4720913886 + 1.7052264664 + 0.2252507052 + 1.6914659042 + 0.4837011843 + -0.2641889797 + 2.4983549561 + 0.3316240415 + -0.1391239447 + -0.0430273584 + -0.8350089762 + 0.0138247041 + 0.5678806626 + -0.9440236217 + -0.2564781384 + -3.5351246883 + -0.4108630846 + -0.6762060218 + -1.4204506660 + 0.7914188615 + 1.1217823212 + 1.2261844975 + -0.1246705707 + -0.4724473857 + 0.5627514398 + -0.0571710112 + 0.5224112001 + 0.9402373999 + -0.0869344925 + -0.4840434548 + -3.5744349016 + -0.4644765623 + -0.6562664307 + -0.9681411741 + 0.5690881460 + 1.1160327322 + 1.1285989852 + -0.0522574649 + -0.6006459821 + 0.2366735539 + 0.4033268660 + 0.5282199402 + -0.0916954836 + 0.1348333259 + 0.0187912308 + -0.7910483770 + -0.2771410030 + 0.0551254333 + 0.4589554261 + 0.0470266344 + -0.2366829854 + -0.3155131560 + -0.0041708841 + 0.1896004802 + 0.0178864492 + -0.0090079392 + -0.0002511347 + 0.1319248759 diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain/nnp-predict/weightse.006.data b/examples/interface-LAMMPS/4G-examples/carbon-chain/nnp-predict/weightse.006.data new file mode 100644 index 0000000000..f1d7551a13 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/carbon-chain/nnp-predict/weightse.006.data @@ -0,0 +1,811 @@ + -0.4585604868 + -0.7675412208 + 0.2621257041 + 0.2779028370 + 1.1979669560 + -0.2910217745 + 1.1854996931 + 2.6438620577 + -0.1625728023 + -0.0499552667 + 0.3977953652 + -1.1410982655 + -0.1875686774 + -0.6605365423 + -0.2446167211 + -2.0045260214 + 2.4577746814 + 1.4958938570 + -0.4708334491 + 0.7574459151 + -0.0441827440 + 2.2518988391 + 2.8644046137 + 0.7110614595 + 0.3510475590 + -0.1915871146 + 2.3829171007 + 1.1681601446 + -1.3828758802 + -0.1104878156 + -1.5139369829 + 1.1857141253 + 0.7300764989 + -0.5611199815 + 0.5042607934 + 0.1003813254 + 0.7791812565 + 0.7591630077 + 0.4839417902 + 0.0742983854 + -0.2646980250 + 0.8568832249 + 0.6208036561 + -0.4236168046 + 0.0610404901 + -0.5394891815 + 0.5348049050 + -0.2693181757 + -0.2090807927 + 0.7674762162 + 2.4626831723 + 0.6123381216 + 0.5330286656 + 0.3644693991 + 1.8788519316 + -0.1188392009 + -1.6784541644 + -0.3578632002 + -0.3616958115 + -0.2486547081 + -1.0668788567 + 0.2193850936 + -0.0615710517 + -0.5722450458 + 0.2366797525 + 0.5855974005 + -0.2578827688 + -0.7403826140 + 0.3408501953 + 0.0437565710 + -0.3029888832 + -0.4275639257 + 0.2052253059 + 0.3860094713 + 0.2038172460 + -0.4402608046 + 1.0129199291 + -0.1539367246 + -0.2382128494 + 0.3450939382 + 2.9674537805 + 0.3548587861 + -0.2746657635 + 0.3969556835 + 2.3849962652 + -0.3005945526 + -1.5613818931 + -0.4556864587 + -0.1482299646 + -0.2628242931 + -0.6579176582 + -0.1539110386 + -0.7982879517 + -0.7626990141 + -0.0780439596 + 2.2485460618 + -0.8408087833 + -1.6278937883 + 0.4131383652 + 0.7633139660 + -0.3657512907 + -1.6703480874 + -0.0734942366 + 1.0072167585 + 0.2517233035 + -0.1600854981 + 0.8206414860 + 0.4471010130 + -0.0041265145 + -0.0478288745 + 1.9970517316 + 0.2984465764 + -0.1635439497 + 0.0945733193 + 1.7982519584 + -0.2536691852 + -0.9321231148 + -0.5067267590 + 0.0136623261 + -0.3498785977 + -0.3055729125 + 0.1069512298 + -0.4272531170 + -1.1349573189 + -0.2847827808 + 3.9341484515 + -0.8465655848 + -1.3127582824 + 0.6248650180 + 1.7414504215 + -0.4288922361 + -2.3605349422 + -0.2815633269 + 1.3016989779 + 0.1494539710 + 0.2554445689 + 0.1444901554 + 1.2036217692 + 0.1815177383 + -0.2761984649 + 0.7746684393 + 0.2510299835 + 0.3476706502 + -0.2342498628 + 0.6329589565 + -0.0846850524 + -0.0514387533 + -0.5672160818 + 0.1059301776 + -0.5029685334 + 0.0290837125 + 0.1472929882 + 5.1682255220 + -0.5459256027 + 0.3310290227 + -2.4608034031 + 0.2818974326 + 3.1161624446 + 0.1720637251 + -0.8877720433 + -0.1434830635 + 0.3772570693 + -0.7609301188 + 1.0070856542 + -0.0099002509 + 0.8381044061 + -0.5654455734 + 2.1246363816 + 0.0586620892 + -0.4402042280 + 0.3063459003 + -0.1232939893 + 0.3695713195 + -0.3639632040 + -0.5757249734 + 0.1533560337 + 1.1911497104 + -0.7992138607 + 0.0742686824 + -0.4109837167 + -1.1424991644 + -1.0021716277 + -0.1125221170 + 0.0027236899 + 1.3904987211 + -1.4132328349 + -0.2322054144 + 0.3136987599 + -0.2759667499 + -0.5154159928 + -0.3502480398 + -0.8777128112 + -0.0506362555 + 0.0950842662 + 1.0123613282 + -0.0940445351 + -0.2741035146 + 1.1713043273 + 0.9696493987 + 0.0214767984 + -1.2604674016 + 0.5117483036 + 0.0880440127 + 0.4217428286 + -0.8853368328 + -0.6115408946 + 0.9172122162 + -0.4760333806 + 0.5499250085 + -0.2704654038 + 0.2449174326 + -0.1050311993 + -0.1485510317 + 1.0146321724 + -1.6743211709 + 0.2380767417 + -0.1328144437 + 0.3638814031 + -0.1239239708 + -0.9601038260 + -0.1806512904 + -0.2575698971 + -1.2162814460 + -0.1610690177 + -0.7615870513 + -0.4591059211 + -0.4612198156 + -0.1540382710 + 0.3441983173 + 0.6391384300 + -0.7455779825 + -0.4627302238 + 0.1314744334 + -0.7014068370 + -0.2033579104 + 0.1212232083 + -0.6067023954 + 0.5069908346 + -0.1774228426 + 0.5536857046 + 0.7152596430 + -0.2418226948 + -0.0352134388 + 0.6312171276 + -0.0538997573 + -1.8036093239 + -0.1168802607 + 0.7909203414 + -0.2117160212 + -0.4390582068 + 0.4336737889 + 0.0565324994 + 0.8931585316 + 0.0435124833 + 0.3879218289 + 0.6662162305 + -0.6033649501 + -0.6728141812 + 0.2764534423 + 0.8692009451 + -0.3103588626 + -0.3246343119 + 0.0805694796 + -0.7924980381 + -0.4734892016 + 0.7774455099 + -0.3552006863 + -0.1311372105 + -0.4510464545 + 0.0872751413 + -1.0068512474 + -0.9366882501 + -0.1412700750 + -0.0692648205 + 1.2727720375 + -1.2412274225 + -0.1330418616 + 0.2253218249 + -0.1290402095 + -0.4364647730 + -0.4358748116 + -0.7905074940 + -0.1598844773 + 0.2305348727 + 0.9211109539 + -0.5239096769 + 0.1874155714 + 0.9697008034 + 0.7611261866 + -0.0697588311 + -0.5518943437 + 0.5789207512 + 0.0244157208 + 0.9491052451 + -0.7439931541 + -0.6774484135 + 0.8670996480 + -0.4929419890 + 0.5412678292 + -0.5268373832 + 0.0840376342 + -0.2607310769 + -0.1247074014 + 0.9302104239 + -1.6082907232 + -0.0934733327 + -0.0544075839 + -0.0659296363 + 0.1060982776 + -0.3862593619 + -0.3381255597 + -0.0133900094 + -1.0318316002 + -0.3504094283 + -0.7014289303 + 0.3079766203 + -0.0389294618 + -0.3651490085 + 0.6087736787 + -0.0317926478 + -0.0373969409 + -0.6111852963 + -0.2307355678 + -1.0033829768 + 0.2033559075 + 0.3339897170 + -0.4331902160 + 0.9350283302 + -0.0916543374 + 0.1739349306 + 0.4961860405 + 0.1048187453 + -0.4115258728 + 0.3354771239 + -0.1223458088 + -1.1934187986 + -0.1850137586 + 0.7827224665 + 0.0378443840 + -0.1925403772 + 0.5438516370 + -0.1610405300 + 1.0382208971 + -0.0721478188 + 0.2986940144 + 0.5508842218 + -0.7215798344 + -0.6587087954 + 0.2018763434 + 0.9514517105 + -0.5609427673 + -0.2681244852 + -0.2380255405 + -0.6299317154 + -0.0444312503 + 0.6723833199 + -0.1755227672 + 0.0214165418 + -0.5909926702 + 0.1439287461 + -0.4741347554 + -0.7723338598 + -0.2175892032 + -0.1319381853 + 0.8237379200 + -0.6223845297 + 0.0655192356 + 0.0791274955 + 0.0241765665 + -0.2064087004 + -0.3940068910 + -0.5444628729 + -0.1359227526 + 0.3800822323 + 0.5993674359 + -0.7269496390 + 0.8367187022 + 0.1374179268 + 0.7344415866 + -0.2551345486 + -0.1743276516 + 0.9910772307 + 0.3316258177 + 1.2238138235 + -0.4179177766 + -0.2008342288 + 0.6387734163 + -0.1928348474 + 0.6881137644 + -0.7000929936 + 0.0735157620 + -0.3324781162 + 0.0420307653 + 0.9959977273 + -0.7450342041 + -0.8529960883 + 0.2969544922 + -0.0602600691 + 0.2766838148 + -0.1003145324 + 0.1700644349 + -0.0641415901 + -0.9352716760 + -0.6402313900 + -0.4651572692 + 0.7722681957 + 1.0887719406 + -0.4964838793 + 0.7038089902 + -0.7986021023 + 0.5782880196 + -0.6165892783 + -1.0079411424 + -0.9160050730 + 0.7999285374 + 0.1367149508 + -0.0647141492 + 0.7688656893 + 0.2878636341 + -0.3722237651 + 0.1111473417 + 0.3828950059 + -0.4378732916 + -0.1316414863 + -0.1096866025 + -0.3705437296 + -0.4851148132 + 0.6206502475 + 0.7147946611 + -0.0178212911 + 0.3792484954 + -0.2507005539 + 1.0659073038 + -0.2027245679 + 0.2017199777 + 0.3003215698 + -0.8389435343 + -0.6369460665 + -0.0933321836 + 0.5776260865 + -0.5767028069 + -0.4353569523 + -0.7078700015 + -0.4528725887 + 0.4402600593 + 0.0847773972 + 0.2788315779 + 0.2652386196 + -0.5934642654 + 0.0606796684 + -0.0240946437 + -0.5221134615 + -0.2158837878 + -0.1666201799 + 0.2831691942 + 0.1548712159 + 0.4069982742 + 0.0614233895 + 0.0076948724 + 0.1343740575 + -0.1587786167 + -0.2949905912 + 0.0568310441 + 0.2915891973 + 0.2089325098 + 0.0021438982 + 0.1311775629 + -0.6705841369 + 0.7347319618 + -0.1484791977 + -0.2162294124 + 0.8309982253 + -0.0401276045 + 0.8479086493 + -0.2065159209 + 0.9296989088 + -0.0481041026 + 0.5809043146 + 0.4089903880 + 0.2223221997 + 0.1160041545 + -0.4602602639 + -0.1334080950 + -0.0435590321 + 1.0788682386 + 0.1605417540 + 0.4218863145 + -0.3317259475 + 0.4283293595 + 0.0611642978 + 0.9183707139 + -0.2723340672 + -1.0920471036 + -0.3713786255 + -0.2472463119 + -0.4721194768 + 1.4978735406 + 0.3286069439 + 0.0938603768 + 0.1690412455 + -0.5012145404 + 0.6166936354 + -0.8298359733 + -0.6693731422 + 0.5221510234 + 0.4215053294 + 0.0656388111 + 0.4861742881 + -0.0081073075 + -0.4925803428 + -0.6600221667 + 0.1272019508 + -0.0090456956 + -1.3715130022 + 0.3109905053 + 0.4535667158 + -1.6915038027 + 0.8338429940 + 2.2347737978 + 0.0804225592 + -0.0308499916 + -0.1486614136 + 0.9753636261 + 0.3032806837 + 0.0604180499 + -0.2851974368 + -0.1318419288 + -0.1369773622 + -1.0050621724 + 0.4592854729 + -0.5367611149 + -0.7810309148 + -0.9202002259 + 0.0669989367 + 1.7276884639 + -0.9999769999 + 1.0285707457 + 1.1542196303 + -0.6086259937 + -0.0759605467 + -0.9023685322 + -0.1508870075 + 0.6164065665 + 0.3333376818 + -0.7858766466 + 0.4294231053 + -0.4407090829 + 0.7736383708 + -0.2359834008 + -0.0202907128 + -0.2180730486 + -0.6840055578 + -0.8463543049 + -0.1538054213 + 0.8565837683 + -0.2703235873 + -0.0508505534 + 0.0559036001 + -1.2569307297 + 0.0145876741 + 0.3387996939 + 0.3199708674 + -0.2029252897 + -0.0472493730 + -0.6309356950 + 0.8896411965 + -2.0955514047 + 0.4279469201 + 0.0266378958 + 1.4070332400 + -0.0294007300 + 0.3407484478 + -0.8172902279 + 1.6487546807 + -0.0623547386 + 0.3883346270 + 0.0784087968 + 0.5987994829 + -2.0482785708 + -0.0878347656 + -1.5024420974 + 2.8311533001 + -1.9208463310 + -0.9728285530 + -0.4000267303 + 0.0916188942 + 0.0652916261 + -0.2063674689 + -0.4998824884 + 0.5934900052 + -0.3538291998 + -0.2192364250 + 0.7330223549 + -0.0143295732 + -1.0152116046 + 0.4316079184 + -2.2107091847 + -2.7316551236 + -0.6181078170 + -2.3335805886 + -0.2451520870 + -0.3100282558 + 0.0797196058 + -0.5008548511 + -0.8840659238 + -0.1130072915 + 0.2551511750 + -0.3179275739 + 1.0384571273 + 0.6575601296 + 1.6034851298 + -2.3886312909 + -0.9339623524 + -1.2643663283 + -0.0148557048 + 0.1206068884 + 0.0133351930 + -0.3060192388 + 1.2442941197 + 1.2913622498 + 0.4127824106 + -0.0259057296 + -0.6683841364 + -0.7607917591 + -1.5364039498 + -2.0420547619 + 1.0021196401 + 0.6885654807 + 0.8722571125 + -1.8557931911 + -0.1943362643 + -0.0334702134 + -0.1250534993 + 0.7684573398 + -0.6287528033 + -0.1237433239 + 0.3552105233 + -0.1326254090 + -1.1625292734 + -0.3730818618 + -0.1193215635 + 5.2965831132 + -0.4618024048 + -0.0004434927 + 4.2724404576 + -0.2706485705 + -0.2992525783 + 0.4444540238 + 1.1950931653 + 0.2349044910 + -0.1070516985 + 0.4369045762 + -0.0444983410 + 0.2153442351 + -1.1251010384 + -1.4979626726 + -0.5551913574 + -2.0694528611 + 0.2606234991 + -2.2022190083 + -0.1144456894 + -0.1258836280 + -0.3684364718 + -0.2583360506 + -0.4544922852 + -0.2618750396 + 0.2359057839 + 0.1613573769 + 0.9904412492 + -0.1016524499 + -1.0657100465 + 0.8605886894 + 0.1413029799 + -0.1893761626 + -3.7391061335 + 0.0036828432 + 0.3886376713 + -0.6562280624 + 0.1083763220 + -0.0391240429 + 0.2267509693 + -0.2058136409 + -0.1430979256 + 0.7009168993 + 0.4931955095 + 0.7863721995 + 0.2472528221 + -1.2495204718 + 0.6875830102 + 1.9466142831 + 0.1023390652 + -0.2558956548 + 0.2852365762 + 0.0029291118 + 0.9868865541 + 0.0403577509 + -0.1047418136 + -0.3488408483 + -0.9674470264 + 0.1494635568 + 0.2065713356 + 2.3167621560 + -0.4749087023 + 1.3388042843 + 2.6993169368 + 0.0429258126 + 0.0103415735 + 0.2764993198 + 0.6813767545 + -0.4331521111 + 0.2551211682 + -0.2364161739 + -0.3079983949 + 0.6467916994 + -1.5260399719 + 0.6265168530 + -0.8105200453 + -0.3736370520 + 0.3084884217 + -0.2992212659 + -0.0273815678 + 0.1049134175 + 0.2536801614 + -1.1511637867 + -0.9000689224 + 0.1443339389 + 0.0620394402 + 1.9992994309 + 0.7843928157 + 1.4391271323 + -0.3321939402 + -2.4382905743 + -1.6734428117 + -0.9249641999 + -1.3018867082 + 0.0152212636 + 0.3104785525 + -0.2492140028 + -0.8955123746 + 0.9869474327 + 0.0822669444 + -0.1830559445 + -1.1230333927 + -0.1385515232 + -0.3696105195 + 0.1082286260 + 0.1748680549 + -1.2177151081 + 0.1079492551 + -0.2859594318 + -0.3121904922 + 0.1034155480 + 0.1806808724 + -0.2580117886 + 0.3535325828 + 0.0229540981 + 0.3238516401 + -0.7821787424 + -0.5357628124 + 1.2345527437 + 1.8953010665 + 0.3961253271 + -0.4570288514 + 0.4972780485 + 1.5141288000 + 0.1366535654 + -0.0558186183 + 0.5826411377 + -0.1801513810 + 0.4953259346 + -0.0545313333 + -0.1340448904 + -0.1234905918 + -1.2417564423 + -0.8220806959 + 0.1234736475 + -0.3094409144 + 0.3831220587 + -0.1464400551 + -0.2343229869 + 0.0007787294 + -0.4790095880 + 0.6993700632 + -0.1998249300 + 0.2858428262 + -0.2110018462 + 0.1624702703 + 0.6789582127 + -0.4868270904 + -0.2768406958 + -0.7069002115 + -0.6879166506 + -2.0867370236 + -0.7994656137 + 0.1719842944 + -0.0000752220 + -0.0003613176 + -0.0029232214 + 0.0445647221 + 0.0222816566 + -0.0003398342 + 0.0003305899 + -0.0272082042 + -0.0176071818 + 0.0295840498 + 0.0939072748 + -0.0735707973 + 0.0340777246 + -0.0573394490 + -0.1135653336 + -0.1319696539 diff --git a/examples/interface-LAMMPS/carbon-chain/lammps-nnp/carbon-chain.data b/examples/interface-LAMMPS/carbon-chain/lammps-nnp/carbon-chain.data index 6cf458b3bc..6e4467a4fa 100644 --- a/examples/interface-LAMMPS/carbon-chain/lammps-nnp/carbon-chain.data +++ b/examples/interface-LAMMPS/carbon-chain/lammps-nnp/carbon-chain.data @@ -10,15 +10,16 @@ Carbon chain, first structure from input.data Atoms -1 2 0.0 1.17284095486 -0.172504222684 -0.667448516865 -2 2 0.0 -1.1595434822 -0.350641000445 -0.467598107194 -3 2 0.0 3.72594054969 -0.0837975179097 -0.229777168673 -4 2 0.0 -3.69146983116 -0.334172643167 -0.21088223315 -5 2 0.0 6.07758586771 -0.166745226042 -0.145024035228 -6 2 0.0 -6.06809789367 -0.00253733508489 -0.0705357610724 -7 2 0.0 8.59164353464 -0.0806915075831 0.402236831619 -8 2 0.0 -8.60892564573 0.117192245354 0.0982851777904 -9 2 0.0 10.8705405815 0.51581338865 0.435826522093 -10 2 0.0 -10.8879581104 0.411807821319 0.694948565342 -11 1 0.0 12.661965991 1.19502446714 1.1691448209 -12 1 0.0 -12.9307322131 0.525058551796 0.728011456903 +1 2 0.0 1.1729073318400078 -0.17250595988097372 -0.66741810230359422 +2 2 0.0 -1.1595817453608341 -0.35063784106789647 -0.46759951235815161 +3 2 0.0 3.7259094240411681 -0.083808446129817402 -0.22980808620118351 +4 2 0.0 -3.6915315204094927 -0.33414993292840278 -0.21088572536199013 +5 2 0.0 6.0775914248949645 -0.16674672212588620 -0.14499820679122288 +6 2 0.0 -6.0680299107700124 -0.0025620260955245030 -0.070543207699589230 +7 2 0.0 8.5916667587931013 -0.080658783933167305 0.40220650606187225 +8 2 0.0 -8.6089840636623833 0.11721101618520001 0.098323591084281514 +9 2 0.0 10.870494591100982 0.51580223738887498 0.43585444122535055 +10 2 0.0 -10.887890663537627 0.41179249277052421 0.69490967680382398 +11 1 0.0 12.661796981509699 1.1948282077976258 1.168905425796274 +12 1 0.0 -12.930485451086453 0.52506382642642058 0.72809053422821779 + diff --git a/examples/interface-LAMMPS/carbon-chain/lammps-nnp/carbon-chain.data-n2p2 b/examples/interface-LAMMPS/carbon-chain/lammps-nnp/carbon-chain.data-n2p2 new file mode 100644 index 0000000000..6e4467a4fa --- /dev/null +++ b/examples/interface-LAMMPS/carbon-chain/lammps-nnp/carbon-chain.data-n2p2 @@ -0,0 +1,25 @@ +Carbon chain, first structure from input.data + +12 atoms + +2 atom types + + -12.94 12.67 xlo xhi + -0.36 1.20 ylo yhi + -0.67 1.17 zlo zhi + +Atoms + +1 2 0.0 1.1729073318400078 -0.17250595988097372 -0.66741810230359422 +2 2 0.0 -1.1595817453608341 -0.35063784106789647 -0.46759951235815161 +3 2 0.0 3.7259094240411681 -0.083808446129817402 -0.22980808620118351 +4 2 0.0 -3.6915315204094927 -0.33414993292840278 -0.21088572536199013 +5 2 0.0 6.0775914248949645 -0.16674672212588620 -0.14499820679122288 +6 2 0.0 -6.0680299107700124 -0.0025620260955245030 -0.070543207699589230 +7 2 0.0 8.5916667587931013 -0.080658783933167305 0.40220650606187225 +8 2 0.0 -8.6089840636623833 0.11721101618520001 0.098323591084281514 +9 2 0.0 10.870494591100982 0.51580223738887498 0.43585444122535055 +10 2 0.0 -10.887890663537627 0.41179249277052421 0.69490967680382398 +11 1 0.0 12.661796981509699 1.1948282077976258 1.168905425796274 +12 1 0.0 -12.930485451086453 0.52506382642642058 0.72809053422821779 + diff --git a/src/interface/LAMMPS/fix_nnp.cpp b/src/interface/LAMMPS/fix_nnp.cpp index 881cffe648..dffbb86037 100644 --- a/src/interface/LAMMPS/fix_nnp.cpp +++ b/src/interface/LAMMPS/fix_nnp.cpp @@ -80,26 +80,21 @@ FixNNP::FixNNP(LAMMPS *lmp, int narg, char **arg) : Q = NULL; nprev = 4; - chi = NULL; - hardness = NULL; - sigma = NULL; - Adia_inv = NULL; - b = NULL; - b_der = NULL; - b_prc = NULL; - b_prm = NULL; + nnp = NULL; + nnp = (PairNNP *) force->pair_match("^nnp",0); + nnp->chi = NULL; + nnp->hardness = NULL; + nnp->sigma = NULL; + comm_forward = comm_reverse = 1; E_elec = 0.0; - rscr = NULL; + nnp->screenInfo = NULL; - // perform initial allocation of atom-based arrays - // register with Atom class + isPeriodic(); - nnp = NULL; - nnp = (PairNNP *) force->pair_match("^nnp",0); Q_hist = NULL; grow_arrays(atom->nmax); @@ -122,13 +117,9 @@ FixNNP::~FixNNP() atom->delete_callback(id,0); memory->destroy(Q_hist); - - deallocate_storage(); - deallocate_matrix(); - - memory->destroy(chi); - memory->destroy(hardness); - memory->destroy(sigma); + memory->destroy(nnp->chi); + memory->destroy(nnp->hardness); + memory->destroy(nnp->sigma); } @@ -153,6 +144,32 @@ int FixNNP::setmask() /* ---------------------------------------------------------------------- */ +void FixNNP::init() +{ + if (!atom->q_flag) + error->all(FLERR,"Fix nnp requires atom attribute q"); + + ngroup = group->count(igroup); + if (ngroup == 0) error->all(FLERR,"Fix nnp group has no atoms"); + + // need a half neighbor list w/ Newton off and ghost neighbors + // built whenever re-neighboring occurs + + int irequest = neighbor->request(this,instance_me); + neighbor->requests[irequest]->pair = 0; + neighbor->requests[irequest]->fix = 1; + neighbor->requests[irequest]->newton = 2; + neighbor->requests[irequest]->ghost = 1; + + // check for periodicity + isPeriodic(); + + //if (strstr(update->integrate_style,"respa")) + // nlevels_respa = ((Respa *) update->integrate)->nlevels; +} + +/* ---------------------------------------------------------------------- */ + // TODO: check this, it might be redundant in our case ? void FixNNP::pertype_parameters(char *arg) { @@ -163,219 +180,82 @@ void FixNNP::pertype_parameters(char *arg) //int tmp; //TODO: we might extract these from the pair routine ? - //chi = (double *) pair->extract("chi",tmp); - //hardness = (double *) pair->extract("hardness",tmp); - //sigma = (double *) pair->extract("sigma",tmp); - //if (chi == NULL || hardness == NULL || sigma == NULL) + //nnp->chi = (double *) pair->extract("nnp->chi",tmp); + //nnp->hardness = (double *) pair->extract("nnp->hardness",tmp); + //nnp->sigma = (double *) pair->extract("nnp->sigma",tmp); + //if (nnp->chi == NULL || nnp->hardness == NULL || nnp->sigma == NULL) // error->all(FLERR, // "Fix nnp could not extract params from pair nnp"); return; } } +/* ---------------------------------------------------------------------- */ + // TODO: check these allocations and initializations -void FixNNP::allocate_qeq() +void FixNNP::allocate_QEq() { int nloc = atom->nlocal; - memory->create(chi,nloc+1,"qeq:chi"); - memory->create(hardness,nloc+1,"qeq:hardness"); - memory->create(sigma,nloc+1,"qeq:sigma"); + memory->create(nnp->chi,nloc+1,"qeq:nnp->chi"); + memory->create(nnp->hardness,nloc+1,"qeq:nnp->hardness"); + memory->create(nnp->sigma,nloc+1,"qeq:nnp->sigma"); for (int i = 0; i < nloc; i++) { - chi[i] = 0.0; - hardness[i] = 0.0; - sigma[i] = 0.0; + nnp->chi[i] = 0.0; + nnp->hardness[i] = 0.0; + nnp->sigma[i] = 0.0; } - memory->create(rscr,10,"qeq:screening"); + memory->create(nnp->screenInfo,5,"qeq:screening"); // TODO: do we need these ? - MPI_Bcast(&chi[1],nloc,MPI_DOUBLE,0,world); - MPI_Bcast(&hardness[1],nloc,MPI_DOUBLE,0,world); - MPI_Bcast(&sigma[1],nloc,MPI_DOUBLE,0,world); -} - -void FixNNP::allocate_storage() -{ - nmax = atom->nmax; - int n = atom->ntypes; - int nmax = atom->nmax; - - //TODO: derivative arrays to be added ? - //TODO: check the sizes again ! - - memory->create(Q,nmax,"qeq:Q"); - - memory->create(Adia_inv,nmax,"qeq:Adia_inv"); - memory->create(b,nmax,"qeq:b"); - memory->create(b_der,3*nmax,"qeq:b_der"); - memory->create(b_prc,nmax,"qeq:b_prc"); - memory->create(b_prm,nmax,"qeq:b_prm"); - - memory->create(p,nmax,"qeq:p"); - memory->create(q,nmax,"qeq:q"); - memory->create(r,nmax,"qeq:r"); - memory->create(d,nmax,"qeq:d"); - -} - -void FixNNP::deallocate_qeq() -{ - memory->destroy(chi); - memory->destroy(hardness); - memory->destroy(sigma); - memory->destroy(rscr); -} - -void FixNNP::deallocate_storage() -{ - memory->destroy(Q); - - memory->destroy( Adia_inv ); - memory->destroy( b ); - memory->destroy( b_der ); - memory->destroy( b_prc ); - memory->destroy( b_prm ); - - memory->destroy( p ); - memory->destroy( q ); - memory->destroy( r ); - memory->destroy( d ); + MPI_Bcast(&nnp->chi[1],nloc,MPI_DOUBLE,0,world); + MPI_Bcast(&nnp->hardness[1],nloc,MPI_DOUBLE,0,world); + MPI_Bcast(&nnp->sigma[1],nloc,MPI_DOUBLE,0,world); } -void FixNNP::reallocate_storage() -{ - deallocate_storage(); - allocate_storage(); - init_storage(); -} - -void FixNNP::allocate_matrix() -{ - int i,ii,inum,m; - int *ilist, *numneigh; - - int mincap; - double safezone; - - mincap = MIN_CAP; - safezone = SAFE_ZONE; - - n = atom->nlocal; - n_cap = MAX( (int)(n * safezone), mincap); - - // determine the total space for the A matrix - inum = list->inum; - ilist = list->ilist; - numneigh = list->numneigh; - - m = 0; - for (ii = 0; ii < inum; ii++) { - i = ilist[ii]; - m += numneigh[i]; - } - m_cap = MAX( (int)(m * safezone), mincap * MIN_NBRS); - - //TODO: this way of constructing matrix A might be specific to this method, we have something else !! - A.n = n_cap; - A.m = m_cap; - memory->create(A.firstnbr,n_cap,"qeq:A.firstnbr"); - memory->create(A.numnbrs,n_cap,"qeq:A.numnbrs"); - memory->create(A.jlist,m_cap,"qeq:A.jlist"); - memory->create(A.val,m_cap,"qeq:A.val"); - - memory->create(A.val2d,n+1,n+1,"qeq:A.val2d"); - - memory->create(A.dvalq,n+1,n+1,3,"qeq:A.dvalq"); - for (ii = 0; ii < n+1; ii++) { - A.dvalq[ii][ii][0] = 0.0; - A.dvalq[ii][ii][1] = 0.0; - A.dvalq[ii][ii][2] = 0.0; - } -} - -void FixNNP::deallocate_matrix() -{ - memory->destroy( A.firstnbr ); - memory->destroy( A.numnbrs ); - memory->destroy( A.jlist ); - memory->destroy( A.val ); - - memory->destroy( A.val2d); - memory->destroy( A.dvalq ); -} +/* ---------------------------------------------------------------------- */ -void FixNNP::reallocate_matrix() -{ - deallocate_matrix(); - allocate_matrix(); +void FixNNP::deallocate_QEq() { + memory->destroy(nnp->chi); + memory->destroy(nnp->hardness); + memory->destroy(nnp->sigma); + memory->destroy(nnp->screenInfo); } -void FixNNP::init() -{ - if (!atom->q_flag) - error->all(FLERR,"Fix nnp requires atom attribute q"); - - ngroup = group->count(igroup); - if (ngroup == 0) error->all(FLERR,"Fix nnp group has no atoms"); - - // need a half neighbor list w/ Newton off and ghost neighbors - // built whenever re-neighboring occurs - - int irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->pair = 0; - neighbor->requests[irequest]->fix = 1; - neighbor->requests[irequest]->newton = 2; - neighbor->requests[irequest]->ghost = 1; - - // check for periodicity - isPeriodic(); - - //if (strstr(update->integrate_style,"respa")) - // nlevels_respa = ((Respa *) update->integrate)->nlevels; -} +/* ---------------------------------------------------------------------- */ void FixNNP::init_list(int /*id*/, NeighList *ptr) { list = ptr; } +/* ---------------------------------------------------------------------- */ + void FixNNP::setup_pre_force(int vflag) { - deallocate_storage(); - allocate_storage(); - - setup_qeq(); - - init_storage(); - deallocate_matrix(); - allocate_matrix(); - + deallocate_QEq(); + allocate_QEq(); pre_force(vflag); } -void FixNNP::setup_qeq() -{ - // allocates chi,hardness and sigma arrays - deallocate_qeq(); - allocate_qeq(); - -} +/* ---------------------------------------------------------------------- */ -void FixNNP::pre_force_qeq() +void FixNNP::calculate_electronegativities() { // runs the first NN to get electronegativities run_network(); // reads Qeq arrays and other required info from n2p2 into LAMMPS - nnp->interface.getQeqParams(chi,hardness,sigma); - qref = nnp->interface.getTotalCharge(); - nnp->interface.getScreeningInfo(rscr); //TODO: read function type ?? + nnp->interface.getQEqParams(nnp->chi,nnp->hardness,nnp->sigma,qRef); + nnp->interface.getScreeningInfo(nnp->screenInfo); //TODO: read function type ?? } +/* ---------------------------------------------------------------------- */ + //TODO: update this void FixNNP::run_network() { @@ -390,20 +270,26 @@ void FixNNP::run_network() // Run the first NN for electronegativities nnp->interface.process(); } - else + else //TODO error->all(FLERR,"Fix nnp cannot be used with a 2GHDNNP"); } +/* ---------------------------------------------------------------------- */ + void FixNNP::min_setup_pre_force(int vflag) { setup_pre_force(vflag); } +/* ---------------------------------------------------------------------- */ + void FixNNP::min_pre_force(int vflag) { pre_force(vflag); } +/* ---------------------------------------------------------------------- */ + //TODO: main calculation routine, be careful with indices ! void FixNNP::pre_force(int /*vflag*/) { double t_start, t_end; @@ -418,34 +304,31 @@ void FixNNP::pre_force(int /*vflag*/) { // grow arrays if necessary // need to be atom->nmax in length - if (atom->nmax > nmax) reallocate_storage(); - if (n > n_cap * DANGER_ZONE || m_fill > m_cap * DANGER_ZONE) - reallocate_matrix(); + //if (atom->nmax > nmax) reallocate_storage(); + //if (n > n_cap * DANGER_ZONE || m_fill > m_cap * DANGER_ZONE) + //reallocate_matrix(); + //TODO: check the order of atoms // run the first NN here - pre_force_qeq(); + calculate_electronegativities(); Qtot = 0.0; for (int i = 0; i < n; i++) { Qtot += atom->q[i]; - std::cout << "Q[i] : " << atom->q[i] << '\n'; } - qref = Qtot; - - std::cout << "Total Charge:" << Qtot << '\n'; + qRef = Qtot; // total charge to be used in projection - // calculate atomic charges by minimizing the electrostatic energy + // Calculate atomic charges iteratively by minimizing the electrostatic energy calculate_QEqCharges(); - - - if (comm->me == 0) { t_end = MPI_Wtime(); qeq_time = t_end - t_start; } } +/* ---------------------------------------------------------------------- */ +//TODO: parallelization + periodic option double FixNNP::QEq_f(const gsl_vector *v) { int i,j; @@ -458,48 +341,58 @@ double FixNNP::QEq_f(const gsl_vector *v) double qi,qj; double **x = atom->x; - double E_qeq; - double E_scr; + double E_qeq,E_scr; + double E_real,E_recip,E_self; // for periodic examples double iiterm,ijterm; - xall = new double[nall]; - yall = new double[nall]; - zall = new double[nall]; - - xall = yall = zall = NULL; - + //xall = new double[nall]; + //yall = new double[nall]; + //zall = new double[nall]; + //xall = yall = zall = NULL; //MPI_Allgather(&x[0],nlocal,MPI_DOUBLE,&xall,nall,MPI_DOUBLE,world); //MPI_Allgather(&x[1],nlocal,MPI_DOUBLE,&yall,nall,MPI_DOUBLE,world); //MPI_Allgather(&x[2],nlocal,MPI_DOUBLE,&zall,nall,MPI_DOUBLE,world); - // TODO: indices + // TODO: indices & electrostatic energy E_qeq = 0.0; E_scr = 0.0; E_elec = 0.0; - // first loop over local atoms - for (i = 0; i < nlocal; i++) { - qi = gsl_vector_get(v,i); - // add i terms here - iiterm = qi * qi / (2.0 * sigma[i] * sqrt(M_PI)); - E_qeq += iiterm + chi[i]*qi + 0.5*hardness[i]*qi*qi; - E_elec += iiterm; - E_scr -= iiterm; - // second loop over 'all' atoms - for (j = i + 1; j < nall; j++) { - qj = gsl_vector_get(v, j); - dx = x[j][0] - x[i][0]; - dy = x[j][1] - x[i][1]; - dz = x[j][2] - x[i][2]; - rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); - ijterm = qi * qj * (erf(rij / sqrt(2.0 * (pow(sigma[i], 2) + pow(sigma[j], 2)))) / rij); - E_qeq += ijterm; - E_elec += ijterm; - if(rij <= rscr[1]) { - E_scr += ijterm * (screen_f(rij) - 1); + + if (periodic) + { + std::cout << 31 << '\n'; + exit(0); + }else + { + // first loop over local atoms + for (i = 0; i < nlocal; i++) { + qi = gsl_vector_get(v,i); + // add i terms here + iiterm = qi * qi / (2.0 * nnp->sigma[i] * sqrt(M_PI)); + E_qeq += iiterm + nnp->chi[i]*qi + 0.5*nnp->hardness[i]*qi*qi; + E_elec += iiterm; + E_scr -= iiterm; + // second loop over 'all' atoms + for (j = i + 1; j < nall; j++) { + qj = gsl_vector_get(v, j); + dx = x[j][0] - x[i][0]; + dy = x[j][1] - x[i][1]; + dz = x[j][2] - x[i][2]; + rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); + ijterm = (erf(rij / sqrt(2.0 * (pow(nnp->sigma[i], 2) + pow(nnp->sigma[j], 2)))) / rij); + E_qeq += ijterm * qi * qj; + E_elec += ijterm; + if(rij <= nnp->screenInfo[2]) { + E_scr += ijterm * (nnp->screen_f(rij) - 1); + } } } } + + + + E_elec = E_elec + E_scr; // electrostatic energy //MPI_Allreduce(E_elec, MPI_SUM...) @@ -507,11 +400,15 @@ double FixNNP::QEq_f(const gsl_vector *v) return E_qeq; } +/* ---------------------------------------------------------------------- */ + double FixNNP::QEq_f_wrap(const gsl_vector *v, void *params) { return static_cast(params)->QEq_f(v); } +/* ---------------------------------------------------------------------- */ + void FixNNP::QEq_df(const gsl_vector *v, gsl_vector *dEdQ) { int i,j; @@ -540,10 +437,10 @@ void FixNNP::QEq_df(const gsl_vector *v, gsl_vector *dEdQ) dy = x[j][1] - x[i][1]; dz = x[j][2] - x[i][2]; rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); - local_sum += qj * erf(rij / sqrt(2.0 * (pow(sigma[i], 2) + pow(sigma[j], 2)))) / rij; + local_sum += qj * erf(rij / sqrt(2.0 * (pow(nnp->sigma[i], 2) + pow(nnp->sigma[j], 2)))) / rij; } } - val = chi[i] + hardness[i]*qi + qi/(sigma[i]*sqrt(M_PI)) + local_sum; + val = nnp->chi[i] + nnp->hardness[i]*qi + qi/(nnp->sigma[i]*sqrt(M_PI)) + local_sum; grad_sum = grad_sum + val; gsl_vector_set(dEdQ,i,val); } @@ -557,22 +454,29 @@ void FixNNP::QEq_df(const gsl_vector *v, gsl_vector *dEdQ) //MPI_Allreduce(dEdQ, MPI_SUM...) } +/* ---------------------------------------------------------------------- */ + void FixNNP::QEq_df_wrap(const gsl_vector *v, void *params, gsl_vector *df) { static_cast(params)->QEq_df(v, df); } +/* ---------------------------------------------------------------------- */ + void FixNNP::QEq_fdf(const gsl_vector *v, double *f, gsl_vector *df) { *f = QEq_f(v); QEq_df(v, df); } +/* ---------------------------------------------------------------------- */ + void FixNNP::QEq_fdf_wrap(const gsl_vector *v, void *params, double *E, gsl_vector *df) { static_cast(params)->QEq_fdf(v, E, df); } +/* ---------------------------------------------------------------------- */ void FixNNP::calculate_QEqCharges() { @@ -611,8 +515,8 @@ void FixNNP::calculate_QEqCharges() gsl_vector_set(x,i,q[i]); } - T = gsl_multimin_fdfminimizer_conjugate_fr; // minimization algorithm - //T = gsl_multimin_fdfminimizer_vector_bfgs2; + //T = gsl_multimin_fdfminimizer_conjugate_fr; // minimization algorithm + T = gsl_multimin_fdfminimizer_vector_bfgs2; s = gsl_multimin_fdfminimizer_alloc(T, nsize); // Minimizer Params TODO: user-defined ? @@ -630,7 +534,6 @@ void FixNNP::calculate_QEqCharges() std::cout << "iter : " << iter << '\n'; std::cout << "E_qeq: " << s->f << '\n'; - std::cout << "E_elec: " << E_elec << '\n'; std::cout << "-------------" << '\n'; status = gsl_multimin_fdfminimizer_iterate(s); @@ -643,7 +546,7 @@ void FixNNP::calculate_QEqCharges() for(i = 0; i < nsize; i++) { qi = gsl_vector_get(s->x,i); - gsl_vector_set(s->x,i, qi - (qsum_it-qref)/nsize); // charge projection + gsl_vector_set(s->x,i, qi - (qsum_it-qRef)/nsize); // charge projection } //if (status) @@ -651,7 +554,7 @@ void FixNNP::calculate_QEqCharges() status = gsl_multimin_test_gradient(s->gradient, grad_tol); if (status == GSL_SUCCESS) - printf ("Minimum found at:\n"); + printf ("Minimum found\n"); } while (status == GSL_CONTINUE && iter < maxit); @@ -665,402 +568,16 @@ void FixNNP::calculate_QEqCharges() gsl_vector_free(x); } +/* ---------------------------------------------------------------------- */ -double FixNNP::fLambda_f(const gsl_vector *v) -{ - -} - -double FixNNP::fLambda_f_wrap(const gsl_vector *v, void *params) -{ - return static_cast(params)->fLambda_f(v); -} - -void FixNNP::fLambda_df(const gsl_vector *v, gsl_vector *dEdQ) -{ - -} - -void FixNNP::fLambda_df_wrap(const gsl_vector *v, void *params, gsl_vector *df) -{ - static_cast(params)->fLambda_df(v, df); -} - -void FixNNP::fLambda_fdf(const gsl_vector *v, double *f, gsl_vector *df) -{ - *f = fLambda_f(v); - fLambda_df(v, df); -} - -void FixNNP::fLambda_fdf_wrap(const gsl_vector *v, void *params, double *f, gsl_vector *df) -{ - static_cast(params)->fLambda_fdf(v, f, df); -} - -void FixNNP::calculate_fLambda() -{ - -} - - -double FixNNP::screen_f(double r) -{ - double x; - - if (r >= rscr[1]) return 1.0; - else if (r <= rscr[0]) return 0.0; - else // TODO: cleanup (only cos function for now) - { - x = (r-rscr[0])*rscr[2]; - return 1.0 - 0.5*(cos(M_PI*x)+1); - } - -} - -double FixNNP::screen_df(double r) -{ - -} -//// BELOW ARE THE ROUTINES FOR MATRIX APPROACH, DEPRECATED AT THIS POINT !!!! -//TODO: check indexing here, and also think about LM -void FixNNP::init_storage() -{ - int NN,nn; - - NN = list->inum + list->gnum; // ???? - nn = list->inum; - - for (int i = 0; i < nn; i++) { - Adia_inv[i] = 1. / (hardness[atom->type[i]] + 1. / (sigma[atom->type[i]] * sqrt(M_PI))); - //b_prc[i] = 0; - //b_prm[i] = 0; - Q[i] = 0; - } - Q[nn] = 0; // lm - Adia_inv[nn] = 0; // lm - -} - -void FixNNP::init_matvec() -{ - /* fill-in A matrix */ - compute_A(); - - int nn, ii, i; - int *ilist; - - nn = list->inum; - ilist = list->ilist; - - - for (ii = 0; ii < nn; ++ii) { - i = ilist[ii]; - if (atom->mask[i] & groupbit) { - - /* init pre-conditioner for H and init solution vectors */ - //Adia_inv[i] = 1. / hardness[ atom->type[i] ]; - b[i] = -chi[ atom->tag[i] ]; //TODO:index ?? - r[i] = 0; - q[i] = 0; - d[i] = 0; - p[i] = 0; - - /* quadratic extrapolation from previous solutions */ - Q[i] = Q_hist[i][2] + 3 * ( Q_hist[i][0] - Q_hist[i][1]); - //Q[i] = 0; - } - } - b[nn] = 0.0; // LM - Q[nn] = 0.0; - Adia_inv[nn] = 0.0; // LM - - pack_flag = 2; - comm->forward_comm_fix(this); //Dist_vector( Q ); -} - -// TODO: this is where the matrix A is FILLED, needs to be edited according to our formalism -void FixNNP::compute_A() -{ - int inum, jnum, *ilist, *jlist, *numneigh, **firstneigh; - int i, j, ii, jj, flag; - double dx, dy, dz, r_sqr; - const double SMALL = 0.0001; - - int *type = atom->type; - tagint *tag = atom->tag; - double **x = atom->x; - int *mask = atom->mask; - - inum = list->inum; - ilist = list->ilist; - numneigh = list->numneigh; - firstneigh = list->firstneigh; - - // fill in the A matrix - m_fill = 0; - r_sqr = 0; - // TODO: my own loop (substantially changed older version is in fix_qeq_reax.cpp) - for (ii = 0; ii < inum; ii++) { - i = ilist[ii]; - if (mask[i] & groupbit) { - A.firstnbr[i] = m_fill; - for (jj = 0; jj < inum; jj++) { - j = ilist[jj]; - dx = x[j][0] - x[i][0]; - dy = x[j][1] - x[i][1]; - dz = x[j][2] - x[i][2]; - r_sqr = SQR(dx) + SQR(dy) + SQR(dz); - flag = 1; // to be removed - if (flag) { - A.jlist[m_fill] = j; - A.val[m_fill] = calculate_A(i,j, sqrt(r_sqr)); - A.val2d[i][j] = calculate_A(i,j, sqrt(r_sqr)); - //std::cout << A.val[m_fill] << '\n'; - m_fill++; - } - } - A.val[m_fill] = 1.0; // LM - A.val2d[i][j+1] = 1.0; // LM - m_fill++; - A.numnbrs[i] = m_fill - A.firstnbr[i]; - } - } - // LM - for (ii = 0; ii < inum; ii++) { - i = ilist[ii]; - A.val[m_fill] = 1.0; - A.val2d[inum][i] = 1.0; - m_fill++; - } - A.val[m_fill] = 0.0; - A.val2d[inum][inum] = 0.0; - m_fill++; - - if (m_fill >= A.m) { - char str[128]; - sprintf(str,"A matrix size has been exceeded: m_fill=%d A.m=%d\n", - m_fill, A.m); - error->warning(FLERR,str); - error->all(FLERR,"Fix nnp has insufficient QEq matrix size"); - } -} - -// TODO: this is where elements of matrix A is CALCULATED, do the periodicity check here ?? -double FixNNP::calculate_A(int i, int j,double r) -{ - double nom, denom, res; - int *type = atom->type; - tagint *tag = atom->tag; - - if (!periodic) //non-periodic A matrix (for now!!) - { - if (i == j) // diagonal elements - { - res = hardness[type[i]] + 1. / (sigma[type[i]] * sqrt(M_PI)); - } else //non-diagonal elements - { - nom = erf(r / sqrt(2.0 * (sigma[type[i]] * sigma[type[i]] + sigma[type[j]] * sigma[type[j]]))); - res = nom / r; - } - } else - { - - } - return res; -} - -// TODO: PCG algorithm, to be adjusted according to our theory -int FixNNP::CG( double *b, double *x) -{ - int i, j, imax; - double tmp, alpha, beta, b_norm; - double sig_old, sig_new; - - int nn, jj; - int *ilist; - - nn = list->inum; - nn = nn + 1; // LM (TODO: check) - ilist = list->ilist; - - imax = 200; - - pack_flag = 1; - sparse_matvec( &A, x, q); - comm->reverse_comm_fix(this); //Coll_Vector( q ); - - vector_sum( r , 1., b, -1., q, nn); - - // TODO: do (should) we have pre-conditioning as well ? - for (jj = 0; jj < nn; ++jj) { - j = ilist[jj]; - if (atom->mask[j] & groupbit) - //d[j] = r[j] * Adia_inv[j]; //pre-condition - d[j] = r[j] * 1.0; - } - - b_norm = parallel_norm( b, nn); - sig_new = parallel_dot( r, d, nn); - - for (i = 1; i < imax && sqrt(sig_new) / b_norm > tolerance; ++i) { - comm->forward_comm_fix(this); //Dist_vector( d ); - sparse_matvec( &A, d, q ); - comm->reverse_comm_fix(this); //Coll_vector( q ); - - tmp = parallel_dot( d, q, nn); - alpha = sig_new / tmp; - - vector_add( x, alpha, d, nn); - vector_add( r, -alpha, q, nn); - - // pre-conditioning (TODO: check me..) - for (jj = 0; jj < nn; ++jj) { - j = ilist[jj]; - if (atom->mask[j] & groupbit) - //p[j] = r[j] * Adia_inv[j]; - p[j] = r[j] * 1.0; - } - - sig_old = sig_new; - sig_new = parallel_dot( r, p, nn); - - beta = sig_new / sig_old; - vector_sum( d, 1., p, beta, d, nn); - - //std::cout << i << '\n'; - } - - if (i >= imax && comm->me == 0) { - char str[128]; - sprintf(str,"Fix nnp CG convergence failed after %d iterations " - "at " BIGINT_FORMAT " step",i,update->ntimestep); - error->warning(FLERR,str); - } - - return i; -} - -// TODO: this is where matrix algebra for CG is done, to be edited -void FixNNP::sparse_matvec( sparse_matrix *A, double *x, double *b) -{ - int i, j, itr_j; - int nn, NN, ii, jj; - int *ilist; - - nn = list->inum; - nn = nn + 1; // LM - NN = list->inum + list->gnum; - ilist = list->ilist; - - // TODO: check this, why only hardness here, diagonal terms ??? - //for (ii = 0; ii < nn; ++ii) { - // i = ilist[ii]; - // if (atom->mask[i] & groupbit) - // b[i] = hardness[ atom->type[i] ] * x[i]; - //} - - // TODO: distant neighbors ??? - //for (ii = nn; ii < NN; ++ii) { - // i = ilist[ii]; - // if (atom->mask[i] & groupbit) - // b[i] = 0; - //} - - // TODO: probably non-diagonal terms are handled in here - //for (ii = 0; ii < nn; ++ii) { - // i = ilist[ii]; - // if (atom->mask[i] & groupbit) { - // for (itr_j=A->firstnbr[i]; itr_jfirstnbr[i]+A->numnbrs[i]; itr_j++) { - // std::cout << itr_j << '\n'; - // j = A->jlist[itr_j]; - // b[i] += A->val[itr_j] * x[j]; - // b[j] += A->val[itr_j] * x[i]; - // } - // } - //} - - for (ii = 0; ii < nn; ii++) { - //i = ilist[ii]; - //if (atom->mask[i] & groupbit) { - for (jj = 0; jj < nn; jj++) { - //j = ilist[jj]; - b[ii] += A->val2d[ii][jj] * x[jj]; - } - //} - } - //exit(0); - -} - -void FixNNP::compute_dAdxyzQ() +void FixNNP::isPeriodic() { - int inum, jnum, *ilist, *jlist, *numneigh, **firstneigh; - int i, j, ii, jj, flag; - double dx, dy, dz, rij; - const double SMALL = 0.0001; - - int *type = atom->type; - tagint *tag = atom->tag; - double **x = atom->x; - int *mask = atom->mask; - - inum = list->inum; - ilist = list->ilist; - numneigh = list->numneigh; - firstneigh = list->firstneigh; - - // fill in the A matrix - m_fill = 0; - // TODO: my own loop (substantially changed older version is in fix_qeq_reax.cpp) - for (ii = 0; ii < inum; ii++) { - i = ilist[ii]; - if (mask[i] & groupbit) { - for (jj = ii+1; jj < inum; jj++) { - j = ilist[jj]; - dx = x[j][0] - x[i][0]; - dy = x[j][1] - x[i][1]; - dz = x[j][2] - x[i][2]; - rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); - - A.dvalq[i][i][0] = A.dvalq[i][i][0] + calculate_dAdxyzQ(dx,rij,i,j) * atom->q[tag[j]]; // check ind - A.dvalq[i][i][1] = A.dvalq[i][i][1] + calculate_dAdxyzQ(dy,rij,i,j) * atom->q[tag[j]]; - A.dvalq[i][i][2] = A.dvalq[i][i][2] + calculate_dAdxyzQ(dz,rij,i,j) * atom->q[tag[j]]; - - A.dvalq[j][j][0] = A.dvalq[j][j][0] - calculate_dAdxyzQ(dx,rij,i,j) * atom->q[tag[i]]; - A.dvalq[j][j][1] = A.dvalq[j][j][1] - calculate_dAdxyzQ(dy,rij,i,j) * atom->q[tag[i]]; - A.dvalq[j][j][2] = A.dvalq[j][j][2] - calculate_dAdxyzQ(dz,rij,i,j) * atom->q[tag[i]]; - - A.dvalq[i][j][0] = -calculate_dAdxyzQ(dx,rij,i,j); - A.dvalq[i][j][1] = -calculate_dAdxyzQ(dy,rij,i,j); - A.dvalq[i][j][2] = -calculate_dAdxyzQ(dz,rij,i,j); - - A.dvalq[j][i][0] = calculate_dAdxyzQ(dx,rij,i,j); - A.dvalq[j][i][1] = calculate_dAdxyzQ(dy,rij,i,j); - A.dvalq[j][i][2] = calculate_dAdxyzQ(dz,rij,i,j); - } - } - } + if (domain->nonperiodic == 0) periodic = true; + else periodic = false; } -double FixNNP::calculate_dAdxyzQ(double dx, double r, int i, int j) - -{ - double gamma, tg, fi, res; - int *type = atom->type; - - if (!periodic) - { - gamma = (sigma[type[i]] * sigma[type[i]] + sigma[type[j]] * sigma[type[j]]); - tg = 1. / (sqrt(2.0) * gamma); - fi = (2.0 * tg * exp(-tg*tg * r*r) / (sqrt(M_PI) * r) - erf(tg*r)/(r*r)); - - res = dx / r * fi ; - } else - { - } - return res; -} +//// BELOW ARE FIX COMMUNICATION ROUTINES /* ---------------------------------------------------------------------- */ int FixNNP::pack_forward_comm(int n, int *list, double *buf, @@ -1310,11 +827,6 @@ void FixNNP::vector_add( double* dest, double c, double* v, int k) } } -void FixNNP::isPeriodic() -{ - if (domain->nonperiodic == 0) periodic = true; - else periodic = false; -} diff --git a/src/interface/LAMMPS/fix_nnp.h b/src/interface/LAMMPS/fix_nnp.h index 44ba55ca2c..809cda7add 100644 --- a/src/interface/LAMMPS/fix_nnp.h +++ b/src/interface/LAMMPS/fix_nnp.h @@ -27,6 +27,7 @@ FixStyle(nnp,FixNNP) namespace LAMMPS_NS { class FixNNP : public Fix { + friend class PairNNP; public: FixNNP(class LAMMPS *, int, char **); ~FixNNP(); @@ -35,7 +36,6 @@ namespace LAMMPS_NS { virtual void post_constructor(); virtual void init(); void init_list(int,class NeighList *); - virtual void init_storage(); void setup_pre_force(int); virtual void pre_force(int); @@ -58,13 +58,7 @@ namespace LAMMPS_NS { double tolerance; // tolerance for the norm of the rel residual in CG - bool periodic; - - // QEq arrays - double *chi,*hardness,*sigma; - - // Forces - double *fLambda,*dchidxyz,*dEdQ; + bool periodic; // check for periodicity bigint ngroup; int nprev,dum1,dum2; @@ -73,46 +67,29 @@ namespace LAMMPS_NS { double *Q; double **Q_hist; // do we need this ??? - void allocate_qeq(); - void deallocate_qeq(); - void setup_qeq(); - void pre_force_qeq(); + void allocate_QEq(); + void deallocate_QEq(); + double qRef; + + void calculate_electronegativities(); + void run_network(); //TODO:to be removed char *pertype_option; virtual void pertype_parameters(char*); - virtual void allocate_storage(); - virtual void deallocate_storage(); - void reallocate_storage(); - virtual void allocate_matrix(); - void deallocate_matrix(); - void reallocate_matrix(); - //// Function Minimization Approach double *xall,*yall,*zall; // all atoms (parallelization) gsl_multimin_function_fdf QEq_minimizer; // find a better name - gsl_multimin_function_fdf fLambda_minimizer; // fLambda calculator - double qref; // TODO: total ref charge of the system, normally it will be read from n2p2 ? + const gsl_multimin_fdfminimizer_type *T; gsl_multimin_fdfminimizer *s; - // Minimization Setup for Force Lambda - double fLambda_f(const gsl_vector*); - void fLambda_df(const gsl_vector*, gsl_vector*); - void fLambda_fdf(const gsl_vector*, double*, gsl_vector*); - - static double fLambda_f_wrap(const gsl_vector*, void*); - static void fLambda_df_wrap(const gsl_vector*, void*, gsl_vector*); - static void fLambda_fdf_wrap(const gsl_vector*, void*, double*, gsl_vector*); - - void calculate_fLambda(); - // Minimization Setup for QEq energy double QEq_f(const gsl_vector*); void QEq_df(const gsl_vector*, gsl_vector*); @@ -127,43 +104,12 @@ namespace LAMMPS_NS { //// Electrostatics double E_elec; // electrostatic energy - double *rscr; // screening cutoff radii - - double screen_f(double); - double screen_df(double); - void screen_fdf(); /// Matrix Approach (DEPRECATED and to be cleaned up) - typedef struct{ - int n, m; - int *firstnbr; - int *numnbrs; - int *jlist; - double *val; - double **val2d; - double ***dvalq; // dAdxyzQ - } sparse_matrix; - - sparse_matrix A; - double *Adia_inv; - double *b,*b_der; // b_der is the b vector during the derivative calculation, it has more entries than b - double *b_prc, *b_prm; - //CG storage double *p, *q, *r, *d; - virtual void init_matvec(); - void init_A(); - virtual void compute_A(); - double calculate_A(int, int, double); - - void compute_dAdxyzQ(); - double calculate_dAdxyzQ(double, double, int, int); - - virtual int CG(double*,double*); - - virtual void sparse_matvec(sparse_matrix*,double*,double*); virtual int pack_forward_comm(int, int *, double *, int, int *); virtual void unpack_forward_comm(int, int, double *); diff --git a/src/interface/LAMMPS/pair_nnp.cpp b/src/interface/LAMMPS/pair_nnp.cpp index 788d893743..a6362c2102 100644 --- a/src/interface/LAMMPS/pair_nnp.cpp +++ b/src/interface/LAMMPS/pair_nnp.cpp @@ -19,8 +19,8 @@ #include "memory.h" #include "error.h" #include "update.h" -#include "domain.h" // for the periodicity check (to be used) -//#include "fix_qeq_gaussian.h" +#include "domain.h" // for the periodicity check +#include "fix_nnp.h" #define SQR(x) ((x)*(x)) @@ -47,13 +47,12 @@ PairNNP::~PairNNP() { } -/* ---------------------------------------------------------------------- */ - void PairNNP::compute(int eflag, int vflag) { if(eflag || vflag) ev_setup(eflag,vflag); else evflag = vflag_fdotr = eflag_global = eflag_atom = 0; + // TODO: cleanup if (interface.getNnpType() == 2) //2G-HDNNPs { // Set number of local atoms and add index and element. @@ -65,33 +64,64 @@ void PairNNP::compute(int eflag, int vflag) // Compute symmetry functions, atomic neural networks and add up energy. interface.process(); - }else if (interface.getNnpType() == 4) //4G-HDNNPs - { + // Do all stuff related to extrapolation warnings. + if(showew == true || showewsum > 0 || maxew >= 0) { + handleExtrapolationWarnings(); + } - // TODO: dQdr and other derivative arrays to be included - //transferCharges(); + // get short-range forces of local and ghost atoms. + interface.getForces(atom->f); - // calculate elec contributions to energy and forces - //electrostaticsSerial(eElec,atom->f); + }else if (interface.getNnpType() == 4) //4G-HDNNPs + { + transferCharges(); // run second NN for the short range contributions - //std::cout << 14555 << '\n'; interface.process(); - //exit(0); - } - // Do all stuff related to extrapolation warnings. - if(showew == true || showewsum > 0 || maxew >= 0) { - handleExtrapolationWarnings(); - } + // get short-range forces of local and ghost atoms. + interface.getForces(atom->f); + + // calculates dEelecdQ vector + calculateElecDerivatives(dEdQ); - // get short-range forces of local and ghost atoms. - interface.getForces(atom->f); + // Add dEdG term from n2p2 + interface.getdEdQ(dEdQ); //TODO: dEdG slightly different, normal ? - //for (int i=0; i<13; i++) { - // std::cout << atom->f[i][0] << '\n'; - //} + for(int i=0; i < atom->nlocal; i++) + { + std::cout << "Short : " << '\t' << atom->f[i][0] << '\t' << atom->f[i][1] << '\t' << atom->f[i][2] << '\n'; + } + + // Calculates lambda vector that is necessary for force calculation using minimization + calculateForceLambda(); + for(int i=0; i < atom->nlocal; i++) + { + //std::cout << forceLambda[i] << '\n'; + } + + //TODO: these are also different, error accumulation ?? + calculateElecForceTerm(atom->f); + + for(int i=0; i < atom->nlocal; i++) + { + std::cout << "Elec : " << '\t' << atom->f[i][0] << '\t' << atom->f[i][1] << '\t' << atom->f[i][2] << '\n'; + } + + exit(0); + + + // Do all stuff related to extrapolation warnings. + if(showew == true || showewsum > 0 || maxew >= 0) { + handleExtrapolationWarnings(); + } + + // get short-range forces of local and ghost atoms. + interface.getForces(atom->f); + + + } // Add energy contribution to total energy. if (eflag_global) ev_tally(0,0,atom->nlocal,1,interface.getEnergy(),eElec,0.0,0.0,0.0,0.0); @@ -251,6 +281,7 @@ void PairNNP::init_style() interface.log.registerCFilePointer(&(lmp->logfile)); } + ///TODO: add nnpType // Initialize interface on all processors. interface.initialize(directory, emap, @@ -269,6 +300,8 @@ void PairNNP::init_style() if (maxCutoffRadius < interface.getMaxCutoffRadius()) error->all(FLERR,"Inconsistent cutoff radius"); + isPeriodic = false; //TODO: add a proper check + } /* ---------------------------------------------------------------------- @@ -334,6 +367,7 @@ void PairNNP::allocate() { allocated = 1; int n = atom->ntypes; + int natoms = atom->natoms; // TODO : should this be nlocal ? memory->create(setflag,n+1,n+1,"pair:setflag"); for (int i = 1; i <= n; i++) @@ -342,6 +376,24 @@ void PairNNP::allocate() memory->create(cutsq,n+1,n+1,"pair:cutsq"); + //if(interface.getNnpType() == 4) ///TODO: this if does not work in this way, change initialize() + { + dEdQ = NULL; + forceLambda = NULL; + + memory->create(dEdQ,natoms+1,"pair:dEdQ"); + memory->create(pEelecpr,natoms+1,3,"pair:pEelecpr"); + memory->create(forceLambda,natoms+1,"pair:forceLambda"); + memory->create(dChidxyz,natoms+1,3,"pair:dChidxyz"); + for (int i = 0; i < natoms+1; i++) + { + forceLambda[i] = 0.0; + dEdQ[i] = 0.0; + for (int j = 0; j < 3; j++) + pEelecpr[i][j] = 0.0; + } + } + } void PairNNP::transferNeighborList() @@ -364,10 +416,10 @@ void PairNNP::transferNeighborList() } } -// TODO +// TODO: is indexing correct ? void PairNNP::transferCharges() { - // Transfer charges and charge derivative arrays to n2p2 for the calculation of short range energy & forces + // Transfer charges into n2p2 for (int i = 0; i < atom->nlocal; ++i) { interface.addCharge(i,atom->q[i]); } @@ -464,7 +516,350 @@ void PairNNP::handleExtrapolationWarnings() interface.clearExtrapolationWarnings(); } +//// Minimization - forceLambda +double PairNNP::forceLambda_f(const gsl_vector *v) +{ + int i,j; + int *type = atom->type; + int nlocal = atom->nlocal; + int nall = atom->natoms; + + double **x = atom->x; + double dx, dy, dz, rij; + double lambda_i,lambda_j; + double E_lambda; + double iiterm,ijterm; + + // TODO: indices + E_lambda = 0.0; + // first loop over local atoms + for (i = 0; i < nlocal; i++) { + lambda_i = gsl_vector_get(v,i); + // add i terms here + iiterm = lambda_i * lambda_i / (2.0 * sigma[i] * sqrt(M_PI)); + E_lambda += iiterm + dEdQ[i]*lambda_i + 0.5*hardness[i]*lambda_i*lambda_i; + // second loop over 'all' atoms + for (j = i + 1; j < nall; j++) { + lambda_j = gsl_vector_get(v, j); + dx = x[j][0] - x[i][0]; + dy = x[j][1] - x[i][1]; + dz = x[j][2] - x[i][2]; + rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); + ijterm = lambda_i * lambda_j * (erf(rij / sqrt(2.0 * + (pow(sigma[i], 2) + pow(sigma[j], 2)))) / rij); + E_lambda += ijterm; + } + } + + return E_lambda; +} + +double PairNNP::forceLambda_f_wrap(const gsl_vector *v, void *params) +{ + return static_cast(params)->forceLambda_f(v); +} + +void PairNNP::forceLambda_df(const gsl_vector *v, gsl_vector *dEdLambda) +{ + int i,j; + int nlocal = atom->nlocal; + int nall = atom->natoms; + + double dx, dy, dz, rij; + double lambda_i,lambda_j; + double **x = atom->x; + + double val; + double grad_sum,grad_i; + double local_sum; + + grad_sum = 0.0; + // first loop over local atoms + for (i = 0; i < nlocal; i++) { // TODO: indices + lambda_i = gsl_vector_get(v,i); + local_sum = 0.0; + // second loop over 'all' atoms + for (j = 0; j < nall; j++) { + if (j != i) { + lambda_j = gsl_vector_get(v, j); + dx = x[j][0] - x[i][0]; + dy = x[j][1] - x[i][1]; + dz = x[j][2] - x[i][2]; + rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); + local_sum += lambda_j * erf(rij / sqrt(2.0 * + (pow(sigma[i], 2) + pow(sigma[j], 2)))) / rij; + } + } + val = dEdQ[i] + hardness[i]*lambda_i + + lambda_i/(sigma[i]*sqrt(M_PI)) + local_sum; + grad_sum = grad_sum + val; + gsl_vector_set(dEdLambda,i,val); + } + + // Gradient projection //TODO: communication ? + for (i = 0; i < nall; i++){ + //grad_i = gsl_vector_get(dEdLambda,i); + //gsl_vector_set(dEdLambda,i,grad_i - (grad_sum)/nall); + } + +} +void PairNNP::forceLambda_df_wrap(const gsl_vector *v, void *params, gsl_vector *df) +{ + static_cast(params)->forceLambda_df(v, df); +} +void PairNNP::forceLambda_fdf(const gsl_vector *v, double *f, gsl_vector *df) +{ + *f = forceLambda_f(v); + forceLambda_df(v, df); +} +void PairNNP::forceLambda_fdf_wrap(const gsl_vector *v, void *params, double *f, gsl_vector *df) +{ + static_cast(params)->forceLambda_fdf(v, f, df); +} + +void PairNNP::calculateForceLambda() +{ + size_t iter = 0; + int i,j; + int nsize,maxit,status; + + double psum_it; + double gradsum; + double lambda_i; + double grad_tol,min_tol,step; + + // TODO: backward/forward communication ?? + + nsize = atom->natoms; + gsl_vector *x; // charge vector in our case + + forceLambda_minimizer.n = nsize; + forceLambda_minimizer.f = &forceLambda_f_wrap; + forceLambda_minimizer.df = &forceLambda_df_wrap; + forceLambda_minimizer.fdf = &forceLambda_fdf_wrap; + forceLambda_minimizer.params = this; + + + // TODO:how should we initialize these ? + x = gsl_vector_alloc(nsize); + for (i = 0; i < nsize; i++) { + gsl_vector_set(x,i,forceLambda[i]); + } + + //T = gsl_multimin_fdfminimizer_conjugate_fr; + T = gsl_multimin_fdfminimizer_vector_bfgs2; + s = gsl_multimin_fdfminimizer_alloc(T, nsize); + + // Minimizer Params TODO: user-defined ? + grad_tol = 1e-5; + min_tol = 1e-5; + step = 1e-2; + maxit = 100; + + gsl_multimin_fdfminimizer_set(s, &forceLambda_minimizer, x, step, min_tol); // tol = 0 might be expensive ??? + do + { + iter++; + psum_it = 0.0; + std::cout << "iter : " << iter << '\n'; + std::cout << "-------------" << '\n'; + + status = gsl_multimin_fdfminimizer_iterate(s); + + // Projection + for(i = 0; i < nsize; i++) { + psum_it = psum_it + gsl_vector_get(s->x, i); + } + for(i = 0; i < nsize; i++) { + lambda_i = gsl_vector_get(s->x,i); + gsl_vector_set(s->x,i, lambda_i - psum_it/nsize); // projection + } + + status = gsl_multimin_test_gradient(s->gradient, grad_tol); + + if (status == GSL_SUCCESS) + printf ("Minimum found\n"); + + } + while (status == GSL_CONTINUE && iter < maxit); + + // read charges before deallocating x - be careful with indices ! + for (i = 0; i < nsize; i++) { + forceLambda[i] = gsl_vector_get(s->x,i); + } + gsl_multimin_fdfminimizer_free(s); + gsl_vector_free(x); +} + + +//// Electrostatic Force +void PairNNP::calculateElecDerivatives(double *dEelecdQ) +{ + + int i,j; + int nlocal = atom->nlocal; + int nall = atom->natoms; + + double **x = atom->x; + double *q = atom->q; + double dx,dy,dz; + double rij,erfrij; + double gams2; + double sij,tij; + double fsrij,dfsrij; // corrections due to screening + + // TODO: indices and parallelization + for (i = 0; i < nlocal; i++) + { + for (j = 0; j < nall; j++) + { + dx = x[i][0] - x[j][0]; + dy = x[i][1] - x[j][1]; + dz = x[i][2] - x[j][2]; + rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); + gams2 = sqrt(2.0 * (pow(sigma[i], 2) + pow(sigma[j], 2))); + // Diagonal terms contain self-interaction + if (i != j) + { + erfrij = erf(rij / gams2); + fsrij = screen_f(rij); + dfsrij = screen_df(rij); + + sij = erfrij * (fsrij - 1) / rij; + tij = (2 / (sqrt(M_PI)*gams2) * exp(- pow(rij / gams2,2)) * + (fsrij - 1) + erfrij*dfsrij - erfrij*(fsrij-1)/rij); + + dEelecdQ[i] += q[j] * ((erfrij/rij) + sij); + + pEelecpr[i][0] += q[i] * q[j] * (dx/pow(rij,2)) * tij; + pEelecpr[i][1] += q[i] * q[j] * (dy/pow(rij,2)) * tij; + pEelecpr[i][2] += q[i] * q[j] * (dz/pow(rij,2)) * tij; + + } + else if (isPeriodic) //TODO: add later + { + //dEelecdQ[i] += atom->q[i] * (0.0- hardness[i] - 1 / (sigma[i]*sqrt(M_PI)); + } + } + } +} + +void PairNNP::calculateElecForceTerm(double **f) +{ + + int i,j,k; + int nlocal = atom->nlocal; + int nall = atom->natoms; + + double rij,rij2; + double qi,qj,qk; + double *q = atom->q; + double **x = atom->x; + double delr,gams2; + double dx,dy,dz; + + double jterm0,jterm1,jterm2; + + + // TODO: check indices, consider parallelization.. + for (i = 0; i < nlocal; i++) { + qi = q[i]; + initializeChi(); + interface.getdChidxyz(i, dChidxyz); + // second loop over 'all' atoms + //TODO: check this + for (j = 0; j < nall; j++) { + jterm0 = 0; + jterm1 = 0; + jterm2 = 0; + qj = q[j]; + if (i == j) + { + // We have to loop over all atoms once again to calculate dAdrQ terms + for (k = 0; k < nall; k++) + { + if (k != i) + { + qk = q[k]; + dx = x[i][0] - x[k][0]; + dy = x[i][1] - x[k][1]; + dz = x[i][2] - x[k][2]; + rij2 = SQR(dx) + SQR(dy) + SQR(dz); + rij = sqrt(rij2); + + gams2 = sqrt(2.0 * (pow(sigma[i], 2) + pow(sigma[k], 2))); + delr = (2 / (sqrt(M_PI) * gams2) * exp(-pow(rij / gams2, 2)) - erf(rij / gams2) / rij); + + jterm0 += (dx/rij2) * delr * qk; + jterm1 += (dy/rij2) * delr * qk; + jterm2 += (dz/rij2) * delr * qk; + } + } + + }else + { + dx = x[i][0] - x[j][0]; + dy = x[i][1] - x[j][1]; + dz = x[i][2] - x[j][2]; + rij2 = SQR(dx) + SQR(dy) + SQR(dz); + rij = sqrt(rij2); + + gams2 = sqrt(2.0 * (pow(sigma[i], 2) + pow(sigma[j], 2))); + delr = (2 / (sqrt(M_PI) * gams2) * exp(-pow(rij / gams2, 2)) - erf(rij / gams2) / rij); + + jterm0 = (dx/rij2) * delr * qi; + jterm1 = (dy/rij2) * delr * qi; + jterm2 = (dz/rij2) * delr * qi; + } + //f[i][0] -= forceLambda[k] * (delr*drdx*qj + dChidxyz[k][0]); + //f[i][1] -= forceLambda[k] * (delr*drdy*qj + dChidxyz[k][1]); + //f[i][2] -= forceLambda[k] * (delr*drdz*qj + dChidxyz[k][2]); + pEelecpr[i][0] += 0.5 * qj * jterm0; + pEelecpr[i][1] += 0.5 * qj * jterm1; + pEelecpr[i][2] += 0.5 * qj * jterm2; + f[i][0] -= (jterm0 + dChidxyz[j][0]); + f[i][1] -= (jterm1 + dChidxyz[j][1]); + f[i][2] -= (jterm2 + dChidxyz[j][2]); + } + } +} + +void PairNNP::initializeChi() +{ + for (int i = 0; i < atom->nlocal; i++) + for (int j = 0; j < 3; j++) + dChidxyz[i][j] = 0.0; +} + +// TODO : add other function types (only cos now) +double PairNNP::screen_f(double r) +{ + double x; + + if (r >= screenInfo[2]) return 1.0; + else if (r <= screenInfo[1]) return 0.0; + else + { + x = (r-screenInfo[1])*screenInfo[3]; + return 1.0 - 0.5*(cos(M_PI*x)+1); + } + +} +/* ---------------------------------------------------------------------- */ + +// TODO : add other function types (only cos now) +double PairNNP::screen_df(double r) +{ + double x; + + if (r >= screenInfo[2] || r <= screenInfo[1]) return 0.0; + else + { + x = (r-screenInfo[1])*screenInfo[3]; + return -screenInfo[3] * ( -M_PI_2 * sin(M_PI*x)); + } +} diff --git a/src/interface/LAMMPS/pair_nnp.h b/src/interface/LAMMPS/pair_nnp.h index 61507299d2..9cd757580b 100644 --- a/src/interface/LAMMPS/pair_nnp.h +++ b/src/interface/LAMMPS/pair_nnp.h @@ -15,6 +15,8 @@ PairStyle(nnp,PairNNP) #include "pair.h" #include "InterfaceLammps.h" +#include + namespace LAMMPS_NS { @@ -35,27 +37,20 @@ class PairNNP : public Pair { virtual void write_restart_settings(FILE *); virtual void read_restart_settings(FILE *); - //void getInterface(nnp::InterfaceLammps*&); protected: class FixNNP *fix_nnp; - double eElec; // electrostatic contribution to total energy - - // Do we need them here ? - double *dQdxyz,*dQdchi,*dQdhardness,*dchidxyz,*b_der; - double *dAdxyzQ; - - virtual void allocate(); - void transferNeighborList(); - - void transferCharges(); - void handleExtrapolationWarnings(); + // QEq arrays + double *chi,*hardness,*sigma; - void deallocateQEq(); + double eElec; // electrostatic contribution to total energy (calculated in fix_nnp.cpp + double *dEdQ,*forceLambda; + double **dChidxyz,**pEelecpr; + bool isPeriodic; bool showew; bool resetew; int showewsum; @@ -70,6 +65,38 @@ class PairNNP : public Pair { class NeighList *list; nnp::InterfaceLammps interface; + virtual void allocate(); + void transferNeighborList(); + + void transferCharges(); + void handleExtrapolationWarnings(); + + void deallocateQEq(); + + // Minimization Setup for Force Lambda + const gsl_multimin_fdfminimizer_type *T; + gsl_multimin_fdfminimizer *s; + + gsl_multimin_function_fdf forceLambda_minimizer; + + double forceLambda_f(const gsl_vector*); + void forceLambda_df(const gsl_vector*, gsl_vector*); + void forceLambda_fdf(const gsl_vector*, double*, gsl_vector*); + static double forceLambda_f_wrap(const gsl_vector*, void*); + static void forceLambda_df_wrap(const gsl_vector*, void*, gsl_vector*); + static void forceLambda_fdf_wrap(const gsl_vector*, void*, double*, gsl_vector*); + + + // Electrostatics + void calculateForceLambda(); + void calculateElecDerivatives(double*); + void calculateElecForceTerm(double**); + void initializeChi(); + + double *screenInfo; // info array + double screen_f(double); + double screen_df(double); + }; } diff --git a/src/libnnp/Mode.cpp b/src/libnnp/Mode.cpp index 1585ac21ef..8560d9a64c 100644 --- a/src/libnnp/Mode.cpp +++ b/src/libnnp/Mode.cpp @@ -1785,58 +1785,59 @@ void Mode::calculateForces(Structure& structure) const } } } + cout << "Short : " << '\t' << ai->f[0] << '\t' << ai->f[1] << '\t' << ai->f[2] << '\n'; } - if (nnpType == NNPType::HDNNP_4G) - { - Structure& s = structure; - VectorXd dEdQ(s.numAtoms+1); - VectorXd dEelecdQ(s.numAtoms+1); + + if (nnpType == NNPType::HDNNP_4G) { + Structure &s = structure; + VectorXd dEdQ(s.numAtoms + 1); + VectorXd dEelecdQ(s.numAtoms + 1); dEdQ.setZero(); dEelecdQ.setZero(); - for (size_t i = 0; i < s.numAtoms; ++i) - { - Atom const& ai = s.atoms.at(i); + for (size_t i = 0; i < s.numAtoms; ++i) { + Atom const &ai = s.atoms.at(i); + //cout << ai.dEelecdQ << '\t' << ai.dEdG.back() << '\n'; dEdQ(i) = ai.dEelecdQ + ai.dEdG.back(); dEelecdQ(i) = ai.dEelecdQ; } VectorXd const lambdaTotal = s.A.colPivHouseholderQr().solve(-dEdQ); VectorXd const lambdaElec = s.A.colPivHouseholderQr().solve(-dEelecdQ); - for (auto& ai : s.atoms) - { - ai.fElec = Vec3D{0,0,0}; + + + for (size_t i = 0; i < s.numAtoms; ++i) { + //cout << lambdaTotal(i) << '\n'; + } + + for (auto &ai : s.atoms) { + ai.fElec = Vec3D{0, 0, 0}; ai.f -= ai.pEelecpr; + //cout << ai.pEelecpr[0] << '\t' << ai.pEelecpr[1] << '\t' << ai.pEelecpr[2] << '\n'; ai.fElec -= ai.pEelecpr; - - for (size_t j = 0; j < s.numAtoms; ++j) - { - Atom const& aj = s.atoms.at(j); + for (size_t j = 0; j < s.numAtoms; ++j) { + + Atom const &aj = s.atoms.at(j); #ifndef NNP_FULL_SFD_MEMORY - vector > const& tableFull - = elements.at(aj.element).getSymmetryFunctionTable(); + vector > const &tableFull + = elements.at(aj.element).getSymmetryFunctionTable(); #endif Vec3D dChidr; // need to add this case because the loop over the neighbors // does not include the contribution dChi_i/dr_i. - if (ai.index == j) - { - for (size_t k = 0; k < aj.numSymmetryFunctions; ++k) - { + if (ai.index == j) { + for (size_t k = 0; k < aj.numSymmetryFunctions; ++k) { dChidr += aj.dChidG.at(k) * aj.dGdr.at(k); } } - for (auto const& n : aj.neighbors) - { + for (auto const &n : aj.neighbors) { if (n.d > maxCutoffRadius) break; - if (n.index == ai.index) - { + if (n.index == ai.index) { #ifndef NNP_FULL_SFD_MEMORY - vector const& table = tableFull.at(n.element); - for (size_t k = 0; k < n.dGdr.size(); ++k) - { + vector const &table = tableFull.at(n.element); + for (size_t k = 0; k < n.dGdr.size(); ++k) { dChidr += aj.dChidG.at(table.at(k)) * n.dGdr.at(k); } #else @@ -1847,12 +1848,14 @@ void Mode::calculateForces(Structure& structure) const #endif } } - ai.f -= lambdaTotal(j) * (ai.dAdrQ[j] + dChidr); + + //ai.f -= lambdaTotal(j) * (ai.dAdrQ[j] + dChidr); + ai.f -= (ai.dAdrQ[j] + dChidr); ai.fElec -= lambdaElec(j) * (ai.dAdrQ[j] + dChidr); } + cout << "Elec : " << '\t' << ai.f[0] << '\t' << ai.f[1] << '\t' << ai.f[2] << '\n'; } - } - + } return; } diff --git a/src/libnnpif/LAMMPS/InterfaceLammps.cpp b/src/libnnpif/LAMMPS/InterfaceLammps.cpp index 0dc5ed2f0b..76ef7c6f8a 100644 --- a/src/libnnpif/LAMMPS/InterfaceLammps.cpp +++ b/src/libnnpif/LAMMPS/InterfaceLammps.cpp @@ -373,17 +373,12 @@ double InterfaceLammps::getEnergy() const return structure.energy / cfenergy; } -double InterfaceLammps::getTotalCharge() const +void InterfaceLammps::getScreeningInfo(double* const& screenInfo) const { - return structure.chargeRef; -} - -void InterfaceLammps::getScreeningInfo(double* const& rScreen) const -{ - // TODO: pull latest changes and read these properly !! - rScreen[0] = 4.8; - rScreen[1] = 8.0; - rScreen[2] = 1.0 / (rScreen[1] - rScreen[0]); // scale + screenInfo[0] = (double) screeningFunction.getCoreFunctionType(); //TODO: this should be changed + screenInfo[1] = screeningFunction.getInner(); + screenInfo[2] = screeningFunction.getOuter(); + screenInfo[3] = 1.0 / (screenInfo[2] - screenInfo[1]); // scale } double InterfaceLammps::getAtomicEnergy(int index) const @@ -394,8 +389,8 @@ double InterfaceLammps::getAtomicEnergy(int index) const else return a.energy / cfenergy; } -void InterfaceLammps::getQeqParams(double* const& atomChi, double* const& atomJ, - double* const& atomSigma) const +void InterfaceLammps::getQEqParams(double* const& atomChi, double* const& atomJ, + double* const& atomSigma, double qRef) const { Atom const* a = NULL; for (size_t i = 0; i < structure.atoms.size(); ++i) @@ -407,10 +402,64 @@ void InterfaceLammps::getQeqParams(double* const& atomChi, double* const& atomJ, atomJ[ia] = elements.at(ea).getHardness(); atomSigma[ia] = elements.at(ea).getQsigma(); } + qRef = structure.chargeRef; - return; } +void InterfaceLammps::getdEdQ(double* const& dEtotdQ) const +{ + Atom const* ai = NULL; + for (size_t i = 0; i < structure.atoms.size(); ++i) + { + ai = &(structure.atoms.at(i)); + size_t const ia = ai->index; + //std::cout << dEtotdQ[ia] << '\t' << ai->dEdG.back() << '\n'; + dEtotdQ[ia] += ai->dEdG.back(); + } +} + +void InterfaceLammps::getdChidxyz(int ind, double *const *const &dChidxyz) const +{ + Atom const &ai = structure.atoms.at(ind); + + for (size_t j = 0; j < structure.numAtoms; ++j) { + Atom const &aj = structure.atoms.at(j); +#ifndef NNP_FULL_SFD_MEMORY + vector > const &tableFull + = elements.at(aj.element).getSymmetryFunctionTable(); +#endif + Vec3D dChi; + // need to add this case because the loop over the neighbors + // does not include the contribution dChi_i/dr_i. + if (ai.index == j) { + for (size_t k = 0; k < aj.numSymmetryFunctions; ++k) { + dChi += aj.dChidG.at(k) * aj.dGdr.at(k); + } + } + + for (auto const &n : aj.neighbors) { + if (n.d > maxCutoffRadius) break; + if (n.index == ai.index) { +#ifndef NNP_FULL_SFD_MEMORY + vector const &table = tableFull.at(n.element); + for (size_t k = 0; k < n.dGdr.size(); ++k) { + dChi += aj.dChidG.at(table.at(k)) * n.dGdr.at(k); + } +#else + for (size_t k = 0; k < aj.numSymmetryFunctions; ++k) + { + dChi += aj.dChidG.at(k) * n.dGdr.at(k); + } +#endif + } + } + dChidxyz[j][0] = dChi[0]; + dChidxyz[j][1] = dChi[1]; + dChidxyz[j][2] = dChi[2]; + } +} + + void InterfaceLammps::addCharge(int index, double Q) { Atom& a = structure.atoms.at(index); diff --git a/src/libnnpif/LAMMPS/InterfaceLammps.h b/src/libnnpif/LAMMPS/InterfaceLammps.h index d6e1d3f6ac..25c064d8e2 100644 --- a/src/libnnpif/LAMMPS/InterfaceLammps.h +++ b/src/libnnpif/LAMMPS/InterfaceLammps.h @@ -97,11 +97,6 @@ class InterfaceLammps : public Mode * @return Sum of local energy contributions. */ double getEnergy() const; - /** Reads reference charge. - * - * @return Reference total charge of a structure. - */ - double getTotalCharge() const; /** Read inner and outer radii for screening electrostatics. * * @param[in] vector containing inner radius, outer radius and scale value. @@ -157,11 +152,30 @@ class InterfaceLammps : public Mode /** TODO: Add missing comments later during clean-up */ void addCharge(int index, double Q); - - void getQeqParams(double* const& atomChi, double* const& atomJ, - double* const& atomSigma) const; - + /** Transfer QEq arrays to LAMMPS + * + * @param[in] atomChi Electronegativities. + * @param[in] atomJ Atomic hardness. + * @param[in] atomSigma Gaussian width. + * @param[in] qRef Reference charge of the structure. + */ + void getQEqParams(double* const& atomChi, double* const& atomJ, + double* const& atomSigma, double qRef) const; + /** Transfer necessary derivative arrays to LAMMPS + * + * @param[in] dEtotdQ Derivative of the total energy w.r.t. atomic charge. + */ + void getdEdQ(double* const& dEtotdQ) const; + /** + * + * @param ind + * @param dChidxyz + */ + void getdChidxyz(int ind, double* const* const& dChidxyz) const; + /** Set isElecDone true. + */ void setElecDone(); + protected: /// Process rank. int myRank; From 8827e5b707e89d6fef99548e0a4d5d9571739766 Mon Sep 17 00:00:00 2001 From: Emir Kocer Date: Thu, 17 Jun 2021 11:14:11 +0200 Subject: [PATCH 07/33] periodic case implemented (serial) --- .../AlAuMgO/lammps-nnp/AlAuMgO.data | 229 ++-- .../4G-examples/AlAuMgO/lammps-nnp/md.lmp | 12 +- .../carbon-chain/lammps-nnp/md.lmp | 4 +- src/interface/LAMMPS/fix_nnp.cpp | 459 +++---- src/interface/LAMMPS/fix_nnp.h | 82 +- src/interface/LAMMPS/pair_nnp.cpp | 1098 ++++++++++++++--- src/interface/LAMMPS/pair_nnp.h | 51 +- src/libnnp/Mode.cpp | 5 +- src/libnnp/Mode.h | 11 + src/libnnp/Prediction.cpp | 9 +- src/libnnp/Structure.cpp | 9 +- src/libnnp/version.h | 6 +- src/libnnpif/LAMMPS/InterfaceLammps.cpp | 66 +- src/libnnpif/LAMMPS/InterfaceLammps.h | 25 +- 14 files changed, 1425 insertions(+), 641 deletions(-) diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/AlAuMgO.data b/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/AlAuMgO.data index c6f5262127..009c935ce2 100644 --- a/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/AlAuMgO.data +++ b/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/AlAuMgO.data @@ -4,119 +4,122 @@ MgO with Al/Au, first structure from input.data (wrapped into box) 4 atom types -0.0 1.7097166001000002E+01 xlo xhi -0.0 1.7097166001000002E+01 ylo yhi -0.0 5.0000000000999997E+01 zlo zhi +#0.0 1.7097166001000002E+01 xlo xhi +#0.0 1.7097166001000002E+01 ylo yhi +#0.0 5.0000000000999997E+01 zlo zhi +-1.0 1.6097166001000002E+01 xlo xhi +-1.0 1.6097166001000002E+01 ylo yhi +-1.0 4.0000000000999997E+01 zlo zhi Atoms - 1 2 0.0 1.7077390207502003E+01 1.7033133769712002E+01 2.0026111118999999E+01 - 2 1 0.0 2.8784590472999998E+00 2.8904829958000002E+00 2.0053576907000000E+01 - 3 1 0.0 7.2652159692999999E-02 1.7080954778737002E+01 2.4043132172000000E+01 - 4 2 0.0 2.8780260733000000E+00 2.8998185634999998E+00 2.4032640394000001E+01 - 5 2 0.0 1.7040370588769001E+01 1.7074725410399001E+01 2.8111288945999998E+01 - 6 1 0.0 2.8421666140000004E+00 2.8834652149000006E+00 2.8032859288999997E+01 - 7 1 0.0 6.5214500558000016E-02 1.7058420249857001E+01 3.2113867333000002E+01 - 8 2 0.0 2.8332198764000003E+00 2.7977822229000000E+00 3.2113907679000000E+01 - 9 3 0.0 1.9864553928000000E-02 1.0486013922000000E-02 3.6088078099000001E+01 - 10 1 0.0 2.7981764574999999E+00 2.8796998035999999E+00 3.6124511960000000E+01 - 11 1 0.0 1.7088713823570803E+01 1.7074561363286001E+01 4.0153894391000001E+01 - 12 2 0.0 2.8234702698000000E+00 2.8619477365999999E+00 4.0124676317000002E+01 - 13 2 0.0 1.7084046370454001E+01 5.6888413584000004E+00 2.0013899747000000E+01 - 14 1 0.0 2.8848335277000001E+00 8.5308909416999992E+00 1.9989943256000000E+01 - 15 1 0.0 1.8241298201000001E-02 5.6837552365000006E+00 2.4026099825999999E+01 - 16 2 0.0 2.9361062157000006E+00 8.4795591997000006E+00 2.4082757439000002E+01 - 17 2 0.0 1.6188356579000002E-02 5.6698041264999999E+00 2.8051270020000000E+01 - 18 1 0.0 2.8977599905000000E+00 8.5660735577999993E+00 2.8036115495000001E+01 - 19 1 0.0 9.8433937020000009E-04 5.6927154290000006E+00 3.2118501962000003E+01 - 20 2 0.0 2.8073628502000005E+00 8.5498039808000019E+00 3.2128399704000003E+01 - 21 2 0.0 1.7046169666499001E+01 5.7492786883000013E+00 3.6121753734000002E+01 - 22 1 0.0 2.9059518581000003E+00 8.5723518133999992E+00 3.6118083753999997E+01 - 23 1 0.0 5.2199900982999997E-04 5.6455106974000007E+00 4.0180597257999999E+01 - 24 2 0.0 2.8610732470000007E+00 8.5614353198999993E+00 4.0139419523999997E+01 - 25 2 0.0 1.7057826762513002E+01 1.1415957378000000E+01 1.9959977720000001E+01 - 26 1 0.0 2.9183726113000006E+00 1.4291678041999999E+01 1.9988445497000001E+01 - 27 1 0.0 1.7075894413793002E+01 1.1421205582000002E+01 2.4027048543999999E+01 - 28 2 0.0 2.9026486927000001E+00 1.4185336528000002E+01 2.4050086987000000E+01 - 29 2 0.0 1.7045656265742000E+01 1.1382810885000000E+01 2.8094293014999998E+01 - 30 1 0.0 2.9119668371000000E+00 1.4181088046000001E+01 2.8044752600999999E+01 - 31 1 0.0 1.0413278368000002E-02 1.1323763827000002E+01 3.2100372837999998E+01 - 32 2 0.0 2.7888050607000006E+00 1.4200832470000002E+01 3.2081624640000001E+01 - 33 2 0.0 1.7091929343518501E+01 1.1380297133999999E+01 3.6148026784000002E+01 - 34 1 0.0 2.8964801357000005E+00 1.4225437477000002E+01 3.6102833042000000E+01 - 35 1 0.0 1.7049035190295999E+01 1.1455866520000002E+01 4.0155035312999999E+01 - 36 2 0.0 2.8743271236000005E+00 1.4294384262000001E+01 4.0132651035999999E+01 - 37 2 0.0 5.7360837333000001E+00 1.7083132839117003E+01 2.0040227467000001E+01 - 38 1 0.0 8.5193853072000003E+00 2.8764031199000000E+00 1.9994398985000000E+01 - 39 1 0.0 5.6375475999000004E+00 1.7056498228451002E+01 2.4029267612000002E+01 - 40 2 0.0 8.5444746323000018E+00 2.8328648157999998E+00 2.4073209125999998E+01 - 41 2 0.0 5.6374929679000001E+00 8.9788629595000009E-03 2.8040190972000001E+01 - 42 1 0.0 8.5205746819000012E+00 2.8135749087000006E+00 2.8097702553000001E+01 - 43 1 0.0 5.7090540565000003E+00 1.6821528168000002E-02 3.2068389906000000E+01 - 44 2 0.0 8.5099907611999992E+00 2.8387661466000003E+00 3.2089405585999998E+01 - 45 2 0.0 5.7491607504999998E+00 2.6551802873000005E-02 3.6161801185000002E+01 - 46 1 0.0 8.5696933089999998E+00 2.8243981820000004E+00 3.6095548903999997E+01 - 47 1 0.0 5.6004605746999996E+00 1.7058153326061003E+01 4.0102869652999999E+01 - 48 2 0.0 8.5839177868000025E+00 2.8525893410000003E+00 4.0129186941000000E+01 - 49 2 0.0 5.6735244868000008E+00 5.6849201959000011E+00 1.9979804725000001E+01 - 50 1 0.0 8.5832999976000011E+00 8.5656793231999995E+00 1.9987182838999999E+01 - 51 1 0.0 5.7075209596000001E+00 5.6897493150000011E+00 2.4036549652000001E+01 - 52 2 0.0 8.6020291474000015E+00 8.5486919148999991E+00 2.3965788408999998E+01 - 53 2 0.0 5.7493104546000007E+00 5.6905967816000000E+00 2.8035716479000001E+01 - 54 1 0.0 8.5305642648000024E+00 8.5336383575999992E+00 2.8041326564999999E+01 - 55 1 0.0 5.6467260935000008E+00 5.6755829275000007E+00 3.2090861072000003E+01 - 56 2 0.0 8.5337005863000002E+00 8.5466174492999993E+00 3.2081751156999999E+01 - 57 3 0.0 5.6610188848999998E+00 5.6993559449999998E+00 3.6064080941000000E+01 - 58 1 0.0 8.5010303797999995E+00 8.5362875267000007E+00 3.6131963186999997E+01 - 59 1 0.0 5.6984002350000003E+00 5.7462274801000000E+00 4.0178786901000002E+01 - 60 2 0.0 8.5592887233999999E+00 8.5947597306000016E+00 4.0146193152000002E+01 - 61 2 0.0 5.6032739042000008E+00 1.1399683984000001E+01 1.9913916443000002E+01 - 62 1 0.0 8.5029228270000008E+00 1.4343324046000001E+01 2.0023014406000001E+01 - 63 1 0.0 5.6720512753000012E+00 1.1358988262000000E+01 2.4060251955999998E+01 - 64 2 0.0 8.5254411798000014E+00 1.4231011829000000E+01 2.4012346344000001E+01 - 65 2 0.0 5.7426630599999999E+00 1.1378874679999999E+01 2.8023933603000000E+01 - 66 1 0.0 8.6362523685000010E+00 1.4255022857000000E+01 2.8036097202000001E+01 - 67 1 0.0 5.7117658322000002E+00 1.1454697101000001E+01 3.2073160784000002E+01 - 68 2 0.0 8.5246584174999995E+00 1.4270581047000002E+01 3.2102696917000003E+01 - 69 2 0.0 5.7186666391000012E+00 1.1422359334999999E+01 3.6101213659999999E+01 - 70 1 0.0 8.5627598477000006E+00 1.4273198941000002E+01 3.6166519037999997E+01 - 71 1 0.0 5.7264381750000002E+00 1.1398781375000002E+01 4.0260042284000001E+01 - 72 2 0.0 8.5102664156000021E+00 1.4232221424000002E+01 4.0091178051000000E+01 - 73 2 0.0 1.1401532344000001E+01 4.5076087540000004E-02 2.0029059109999999E+01 - 74 1 0.0 1.4239757122000000E+01 2.8608573080000004E+00 1.9951038843999999E+01 - 75 1 0.0 1.1393443466000003E+01 1.7096738299317003E+01 2.4001081706000001E+01 - 76 2 0.0 1.4231685554000000E+01 2.8864018680000005E+00 2.4021645382999999E+01 - 77 2 0.0 1.1402686003000001E+01 3.9371628390000003E-02 2.8113584924999998E+01 - 78 1 0.0 1.4244927525000000E+01 2.8375641675000005E+00 2.8036863637000000E+01 - 79 1 0.0 1.1395989211000002E+01 4.7920427509000009E-03 3.2086785538000001E+01 - 80 2 0.0 1.4238799238000002E+01 2.8820363931000004E+00 3.2090336899999997E+01 - 81 2 0.0 1.1420507253000000E+01 1.8697459156999999E-02 3.6120652571999997E+01 - 82 1 0.0 1.4268517750000003E+01 2.8561106375000000E+00 3.6168027133000002E+01 - 83 1 0.0 1.1414591957000003E+01 1.7014573542456002E+01 4.0173253651000003E+01 - 84 2 0.0 1.4256298422000002E+01 2.8717039193999998E+00 4.0140854601000001E+01 - 85 2 0.0 1.1393721861000001E+01 5.7236951243999998E+00 2.0010035087999999E+01 - 86 1 0.0 1.4257639788000002E+01 8.4981605285000015E+00 1.9925047364000001E+01 - 87 1 0.0 1.1373306754000000E+01 5.7232945403000013E+00 2.3983895820000001E+01 - 88 2 0.0 1.4251016393000000E+01 8.5961130012000027E+00 2.4011062539000001E+01 - 89 2 0.0 1.1392303111000002E+01 5.6922237034000007E+00 2.8086502354999997E+01 - 90 1 0.0 1.4307995467000000E+01 8.5052796176999994E+00 2.8127594521999999E+01 - 91 1 0.0 1.1467787838000001E+01 5.7303018143000006E+00 3.2140124452000002E+01 - 92 2 0.0 1.4223684114000001E+01 8.5394621151999992E+00 3.2083417384999997E+01 - 93 2 0.0 1.1398360231000000E+01 5.6984501048000000E+00 3.6109137658999998E+01 - 94 1 0.0 1.4243599161000002E+01 8.4926708933999997E+00 3.6111924268000003E+01 - 95 1 0.0 1.1387116342000001E+01 5.7224672938000012E+00 4.0150551843000002E+01 - 96 2 0.0 1.4251826367000001E+01 8.5541300360000001E+00 4.0169736718999999E+01 - 97 2 0.0 1.1397087406000001E+01 1.1432029951000001E+01 1.9991521328999998E+01 - 98 1 0.0 1.4222100486000002E+01 1.4237423386000001E+01 1.9890837445999999E+01 - 99 1 0.0 1.1397172084999999E+01 1.1362254483999999E+01 2.4106729256000001E+01 -100 2 0.0 1.4223050564000001E+01 1.4272733426000002E+01 2.4026767277000001E+01 -101 2 0.0 1.1412415162000000E+01 1.1398466358000000E+01 2.8036581274000000E+01 -102 1 0.0 1.4265352610000001E+01 1.4216093689000001E+01 2.8052093902999996E+01 -103 1 0.0 1.1401696598999999E+01 1.1369599225000000E+01 3.2083243398000000E+01 -104 2 0.0 1.4233083328000001E+01 1.4215807831000001E+01 3.2083725031999997E+01 -105 3 0.0 1.1446195847000000E+01 1.1455486685000000E+01 3.6062830566000002E+01 -106 1 0.0 1.4275939497000001E+01 1.4231407235000002E+01 3.6076973256999999E+01 -107 1 0.0 1.1412436308000000E+01 1.1399368513000002E+01 4.0122450030000003E+01 -108 2 0.0 1.4206953179000001E+01 1.4201432515000002E+01 4.0151366428999999E+01 -109 4 0.0 2.7674441650000001E+00 3.2676547854000000E+00 1.5266538963000000E+01 -110 4 0.0 2.7884963172999999E+00 3.1844017731000003E+00 1.0716139441999999E+01 +1 2 0.0 -1.9775793498e-02 -6.4032231288e-02 2.0026111119e+01 +2 1 0.0 2.8784590473e+00 2.8904829958e+00 2.0053576907e+01 +3 1 0.0 7.2652159693e-02 -1.6211222263e-02 2.4043132172e+01 +4 2 0.0 2.8780260733e+00 2.8998185635e+00 2.4032640394e+01 +5 2 0.0 -5.6795412231e-02 -2.2440590601e-02 2.8111288946e+01 +6 1 0.0 2.8421666140e+00 2.8834652149e+00 2.8032859289e+01 +7 1 0.0 6.5214500558e-02 -3.8745751143e-02 3.2113867333e+01 +8 2 0.0 2.8332198764e+00 2.7977822229e+00 3.2113907679e+01 +9 3 0.0 1.9864553928e-02 1.0486013922e-02 3.6088078099e+01 +10 1 0.0 2.7981764575e+00 2.8796998036e+00 3.6124511960e+01 +11 1 0.0 -8.4521774292e-03 -2.2604637714e-02 4.0153894391e+01 +12 2 0.0 2.8234702698e+00 2.8619477366e+00 4.0124676317e+01 +13 2 0.0 -1.3119630546e-02 5.6888413584e+00 2.0013899747e+01 +14 1 0.0 2.8848335277e+00 8.5308909417e+00 1.9989943256e+01 +15 1 0.0 1.8241298201e-02 5.6837552365e+00 2.4026099826e+01 +16 2 0.0 2.9361062157e+00 8.4795591997e+00 2.4082757439e+01 +17 2 0.0 1.6188356579e-02 5.6698041265e+00 2.8051270020e+01 +18 1 0.0 2.8977599905e+00 8.5660735578e+00 2.8036115495e+01 +19 1 0.0 9.8433937020e-04 5.6927154290e+00 3.2118501962e+01 +20 2 0.0 2.8073628502e+00 8.5498039808e+00 3.2128399704e+01 +21 2 0.0 -5.0996334501e-02 5.7492786883e+00 3.6121753734e+01 +22 1 0.0 2.9059518581e+00 8.5723518134e+00 3.6118083754e+01 +23 1 0.0 5.2199900983e-04 5.6455106974e+00 4.0180597258e+01 +24 2 0.0 2.8610732470e+00 8.5614353199e+00 4.0139419524e+01 +25 2 0.0 -3.9339238487e-02 1.1415957378e+01 1.9959977720e+01 +26 1 0.0 2.9183726113e+00 1.4291678042e+01 1.9988445497e+01 +27 1 0.0 -2.1271587207e-02 1.1421205582e+01 2.4027048544e+01 +28 2 0.0 2.9026486927e+00 1.4185336528e+01 2.4050086987e+01 +29 2 0.0 -5.1509735258e-02 1.1382810885e+01 2.8094293015e+01 +30 1 0.0 2.9119668371e+00 1.4181088046e+01 2.8044752601e+01 +31 1 0.0 1.0413278368e-02 1.1323763827e+01 3.2100372838e+01 +32 2 0.0 2.7888050607e+00 1.4200832470e+01 3.2081624640e+01 +33 2 0.0 -5.2366574815e-03 1.1380297134e+01 3.6148026784e+01 +34 1 0.0 2.8964801357e+00 1.4225437477e+01 3.6102833042e+01 +35 1 0.0 -4.8130810704e-02 1.1455866520e+01 4.0155035313e+01 +36 2 0.0 2.8743271236e+00 1.4294384262e+01 4.0132651036e+01 +37 2 0.0 5.7360837333e+00 -1.4033161883e-02 2.0040227467e+01 +38 1 0.0 8.5193853072e+00 2.8764031199e+00 1.9994398985e+01 +39 1 0.0 5.6375475999e+00 -4.0667772549e-02 2.4029267612e+01 +40 2 0.0 8.5444746323e+00 2.8328648158e+00 2.4073209126e+01 +41 2 0.0 5.6374929679e+00 8.9788629595e-03 2.8040190972e+01 +42 1 0.0 8.5205746819e+00 2.8135749087e+00 2.8097702553e+01 +43 1 0.0 5.7090540565e+00 1.6821528168e-02 3.2068389906e+01 +44 2 0.0 8.5099907612e+00 2.8387661466e+00 3.2089405586e+01 +45 2 0.0 5.7491607505e+00 2.6551802873e-02 3.6161801185e+01 +46 1 0.0 8.5696933090e+00 2.8243981820e+00 3.6095548904e+01 +47 1 0.0 5.6004605747e+00 -3.9012674939e-02 4.0102869653e+01 +48 2 0.0 8.5839177868e+00 2.8525893410e+00 4.0129186941e+01 +49 2 0.0 5.6735244868e+00 5.6849201959e+00 1.9979804725e+01 +50 1 0.0 8.5832999976e+00 8.5656793232e+00 1.9987182839e+01 +51 1 0.0 5.7075209596e+00 5.6897493150e+00 2.4036549652e+01 +52 2 0.0 8.6020291474e+00 8.5486919149e+00 2.3965788409e+01 +53 2 0.0 5.7493104546e+00 5.6905967816e+00 2.8035716479e+01 +54 1 0.0 8.5305642648e+00 8.5336383576e+00 2.8041326565e+01 +55 1 0.0 5.6467260935e+00 5.6755829275e+00 3.2090861072e+01 +56 2 0.0 8.5337005863e+00 8.5466174493e+00 3.2081751157e+01 +57 3 0.0 5.6610188849e+00 5.6993559450e+00 3.6064080941e+01 +58 1 0.0 8.5010303798e+00 8.5362875267e+00 3.6131963187e+01 +59 1 0.0 5.6984002350e+00 5.7462274801e+00 4.0178786901e+01 +60 2 0.0 8.5592887234e+00 8.5947597306e+00 4.0146193152e+01 +61 2 0.0 5.6032739042e+00 1.1399683984e+01 1.9913916443e+01 +62 1 0.0 8.5029228270e+00 1.4343324046e+01 2.0023014406e+01 +63 1 0.0 5.6720512753e+00 1.1358988262e+01 2.4060251956e+01 +64 2 0.0 8.5254411798e+00 1.4231011829e+01 2.4012346344e+01 +65 2 0.0 5.7426630600e+00 1.1378874680e+01 2.8023933603e+01 +66 1 0.0 8.6362523685e+00 1.4255022857e+01 2.8036097202e+01 +67 1 0.0 5.7117658322e+00 1.1454697101e+01 3.2073160784e+01 +68 2 0.0 8.5246584175e+00 1.4270581047e+01 3.2102696917e+01 +69 2 0.0 5.7186666391e+00 1.1422359335e+01 3.6101213660e+01 +70 1 0.0 8.5627598477e+00 1.4273198941e+01 3.6166519038e+01 +71 1 0.0 5.7264381750e+00 1.1398781375e+01 4.0260042284e+01 +72 2 0.0 8.5102664156e+00 1.4232221424e+01 4.0091178051e+01 +73 2 0.0 1.1401532344e+01 4.5076087540e-02 2.0029059110e+01 +74 1 0.0 1.4239757122e+01 2.8608573080e+00 1.9951038844e+01 +75 1 0.0 1.1393443466e+01 -4.2770168300e-04 2.4001081706e+01 +76 2 0.0 1.4231685554e+01 2.8864018680e+00 2.4021645383e+01 +77 2 0.0 1.1402686003e+01 3.9371628390e-02 2.8113584925e+01 +78 1 0.0 1.4244927525e+01 2.8375641675e+00 2.8036863637e+01 +79 1 0.0 1.1395989211e+01 4.7920427509e-03 3.2086785538e+01 +80 2 0.0 1.4238799238e+01 2.8820363931e+00 3.2090336900e+01 +81 2 0.0 1.1420507253e+01 1.8697459157e-02 3.6120652572e+01 +82 1 0.0 1.4268517750e+01 2.8561106375e+00 3.6168027133e+01 +83 1 0.0 1.1414591957e+01 -8.2592458544e-02 4.0173253651e+01 +84 2 0.0 1.4256298422e+01 2.8717039194e+00 4.0140854601e+01 +85 2 0.0 1.1393721861e+01 5.7236951244e+00 2.0010035088e+01 +86 1 0.0 1.4257639788e+01 8.4981605285e+00 1.9925047364e+01 +87 1 0.0 1.1373306754e+01 5.7232945403e+00 2.3983895820e+01 +88 2 0.0 1.4251016393e+01 8.5961130012e+00 2.4011062539e+01 +89 2 0.0 1.1392303111e+01 5.6922237034e+00 2.8086502355e+01 +90 1 0.0 1.4307995467e+01 8.5052796177e+00 2.8127594522e+01 +91 1 0.0 1.1467787838e+01 5.7303018143e+00 3.2140124452e+01 +92 2 0.0 1.4223684114e+01 8.5394621152e+00 3.2083417385e+01 +93 2 0.0 1.1398360231e+01 5.6984501048e+00 3.6109137659e+01 +94 1 0.0 1.4243599161e+01 8.4926708934e+00 3.6111924268e+01 +95 1 0.0 1.1387116342e+01 5.7224672938e+00 4.0150551843e+01 +96 2 0.0 1.4251826367e+01 8.5541300360e+00 4.0169736719e+01 +97 2 0.0 1.1397087406e+01 1.1432029951e+01 1.9991521329e+01 +98 1 0.0 1.4222100486e+01 1.4237423386e+01 1.9890837446e+01 +99 1 0.0 1.1397172085e+01 1.1362254484e+01 2.4106729256e+01 +100 2 0.0 1.4223050564e+01 1.4272733426e+01 2.4026767277e+01 +101 2 0.0 1.1412415162e+01 1.1398466358e+01 2.8036581274e+01 +102 1 0.0 1.4265352610e+01 1.4216093689e+01 2.8052093903e+01 +103 1 0.0 1.1401696599e+01 1.1369599225e+01 3.2083243398e+01 +104 2 0.0 1.4233083328e+01 1.4215807831e+01 3.2083725032e+01 +105 3 0.0 1.1446195847e+01 1.1455486685e+01 3.6062830566e+01 +106 1 0.0 1.4275939497e+01 1.4231407235e+01 3.6076973257e+01 +107 1 0.0 1.1412436308e+01 1.1399368513e+01 4.0122450030e+01 +108 2 0.0 1.4206953179e+01 1.4201432515e+01 4.0151366429e+01 +109 4 0.0 2.7674441650e+00 3.2676547854e+00 1.5266538963e+01 +110 4 0.0 2.7884963173e+00 3.1844017731e+00 1.0716139442e+01 diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/md.lmp b/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/md.lmp index 280cc67759..544e063dcb 100644 --- a/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/md.lmp +++ b/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/md.lmp @@ -7,9 +7,9 @@ ############################################################################### clear # Configuration files -variable cfgFile string "AlAuMgO.data" +variable cfgFile string "input.data" # Timesteps -variable numSteps equal 5 +variable numSteps equal 10000 variable dt equal 0.0005 # NN variable nnpCutoff equal 8.01 @@ -26,20 +26,24 @@ variable mass_Au equal 196.96657 units metal boundary p p p atom_style charge +atom_modify map yes read_data ${cfgFile} mass 1 ${mass_O} mass 2 ${mass_Mg} mass 3 ${mass_Al} mass 4 ${mass_Au} timestep ${dt} +velocity all create 300.0 12345 thermo 1 +neighbor 0.0 bin + ############################################################################### # NN ############################################################################### -pair_style nnp dir ${nnpDir} showew no showewsum 10 resetew no maxew 100 cflength 1.0 cfenergy 1.0 emap "1:O,2:Mg,3:Al,4:Au" +pair_style nnp dir ${nnpDir} showew yes showewsum 10 resetew no maxew 1000000 cflength 1.0 cfenergy 1.0 emap "1:O,2:Mg,3:Al,4:Au" pair_coeff * * ${nnpCutoff} -fix 1 all nnp 1 1.0 2.0 1.0e-6 nnp +fix 1 all nnp 1 1.0e-4 1.0e-4 1.0e-2 30 nnp ############################################################################### # INTEGRATOR diff --git a/examples/interface-LAMMPS/carbon-chain/lammps-nnp/md.lmp b/examples/interface-LAMMPS/carbon-chain/lammps-nnp/md.lmp index 9df445c8d0..bf8974e04c 100644 --- a/examples/interface-LAMMPS/carbon-chain/lammps-nnp/md.lmp +++ b/examples/interface-LAMMPS/carbon-chain/lammps-nnp/md.lmp @@ -24,6 +24,7 @@ variable mass_C equal 12.0107 units metal boundary s s s atom_style charge +atom_modify map yes read_data ${cfgFile} mass 1 ${mass_H} mass 2 ${mass_C} @@ -35,7 +36,8 @@ thermo 1 ############################################################################### pair_style nnp dir ${nnpDir} showew no showewsum 10 resetew no maxew 100 cflength 1.0 cfenergy 1.0 emap "1:H,2:C" pair_coeff * * ${nnpCutoff} -fix 1 all nnp 1 1.0 2.0 1.0e-6 nnp +fix 1 all nnp 1 1.0e-4 1.0e-4 1.0e-2 30 nnp + ############################################################################### diff --git a/src/interface/LAMMPS/fix_nnp.cpp b/src/interface/LAMMPS/fix_nnp.cpp index dffbb86037..8f0ee569c8 100644 --- a/src/interface/LAMMPS/fix_nnp.cpp +++ b/src/interface/LAMMPS/fix_nnp.cpp @@ -28,13 +28,10 @@ #include "force.h" #include "group.h" #include "pair.h" -//#include "respa.h" #include "memory.h" -#include "citeme.h" #include "error.h" #include "utils.h" - using namespace LAMMPS_NS; using namespace FixConst; @@ -50,58 +47,44 @@ using namespace FixConst; FixNNP::FixNNP(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), pertype_option(NULL) { - //TODO: this is designed for a normal fix that is invoked in the LAMMPS script - if (narg<8 || narg>9) error->all(FLERR,"Illegal fix nnp command"); + if (narg<9 || narg>10) error->all(FLERR,"Illegal fix nnp command"); nevery = utils::inumeric(FLERR,arg[3],false,lmp); if (nevery <= 0) error->all(FLERR,"Illegal fix nnp command"); - dum1 = utils::numeric(FLERR,arg[4],false,lmp); - dum2 = utils::numeric(FLERR,arg[5],false,lmp); + /// User-defined minimization parameters + grad_tol = utils::numeric(FLERR,arg[4],false,lmp); //tolerance for gradient check + min_tol = utils::numeric(FLERR,arg[5],false,lmp); //tolerance + step = utils::numeric(FLERR,arg[6],false,lmp); //initial step size + maxit = utils::numeric(FLERR,arg[7],false,lmp); //maximum number of iterations - tolerance = utils::numeric(FLERR,arg[6],false,lmp); - int len = strlen(arg[7]) + 1; + int len = strlen(arg[8]) + 1; pertype_option = new char[len]; - strcpy(pertype_option,arg[7]); - - // dual CG support only available for USER-OMP variant - // check for compatibility is in Fix::post_constructor() - //dual_enabled = 0; - //if (narg == 9) { - // if (strcmp(arg[8],"dual") == 0) dual_enabled = 1; - // else error->all(FLERR,"Illegal fix qeq/reax command"); - //} - //shld = NULL; - - n = n_cap = 0; - N = nmax = 0; - m_fill = m_cap = 0; - pack_flag = 0; - Q = NULL; - nprev = 4; - + strcpy(pertype_option,arg[8]); nnp = NULL; nnp = (PairNNP *) force->pair_match("^nnp",0); nnp->chi = NULL; nnp->hardness = NULL; nnp->sigma = NULL; + nnp->screening_info = NULL; - + /* + * + * n = n_cap = 0; + N = 0; + m_fill = m_cap = 0; + pack_flag = 0; + Q = NULL; + nprev = 4; comm_forward = comm_reverse = 1; - - E_elec = 0.0; - nnp->screenInfo = NULL; - - isPeriodic(); - - Q_hist = NULL; grow_arrays(atom->nmax); atom->add_callback(0); for (int i = 0; i < atom->nmax; i++) for (int j = 0; j < nprev; ++j) Q_hist[i][j] = 0; + */ } /* ---------------------------------------------------------------------- */ @@ -113,17 +96,19 @@ FixNNP::~FixNNP() delete[] pertype_option; // unregister callbacks to this fix from Atom class - atom->delete_callback(id,0); - memory->destroy(Q_hist); + //memory->destroy(Q_hist); memory->destroy(nnp->chi); memory->destroy(nnp->hardness); memory->destroy(nnp->sigma); -} + //if(periodic) + { + //deallocate_kspace(); + } -/* ---------------------------------------------------------------------- */ +} void FixNNP::post_constructor() { @@ -131,8 +116,6 @@ void FixNNP::post_constructor() } -/* ---------------------------------------------------------------------- */ - int FixNNP::setmask() { int mask = 0; @@ -142,8 +125,6 @@ int FixNNP::setmask() return mask; } -/* ---------------------------------------------------------------------- */ - void FixNNP::init() { if (!atom->q_flag) @@ -161,103 +142,82 @@ void FixNNP::init() neighbor->requests[irequest]->newton = 2; neighbor->requests[irequest]->ghost = 1; - // check for periodicity isPeriodic(); + // TODO : do we really need a full NL in periodic cases ? + if (periodic) { // periodic : full neighborlist + neighbor->requests[irequest]->half = 0; + neighbor->requests[irequest]->full = 1; + nnp->ewaldPrecision = nnp->interface.getEwaldPrecision(); // read precision from n2p2 + } - //if (strstr(update->integrate_style,"respa")) - // nlevels_respa = ((Respa *) update->integrate)->nlevels; } -/* ---------------------------------------------------------------------- */ - -// TODO: check this, it might be redundant in our case ? +// TODO: check this, it might be redundant in our case void FixNNP::pertype_parameters(char *arg) { if (strcmp(arg,"nnp") == 0) { nnpflag = 1; Pair *pair = force->pair_match("nnp",0); if (pair == NULL) error->all(FLERR,"No pair nnp for fix nnp"); - - //int tmp; - //TODO: we might extract these from the pair routine ? - //nnp->chi = (double *) pair->extract("nnp->chi",tmp); - //nnp->hardness = (double *) pair->extract("nnp->hardness",tmp); - //nnp->sigma = (double *) pair->extract("nnp->sigma",tmp); - //if (nnp->chi == NULL || nnp->hardness == NULL || nnp->sigma == NULL) - // error->all(FLERR, - // "Fix nnp could not extract params from pair nnp"); - return; } } -/* ---------------------------------------------------------------------- */ - -// TODO: check these allocations and initializations +// Allocate QEq arrays void FixNNP::allocate_QEq() { - int nloc = atom->nlocal; + int nloc = atom->nlocal; //TODO: nlocal or natoms ? memory->create(nnp->chi,nloc+1,"qeq:nnp->chi"); memory->create(nnp->hardness,nloc+1,"qeq:nnp->hardness"); memory->create(nnp->sigma,nloc+1,"qeq:nnp->sigma"); - for (int i = 0; i < nloc; i++) { - nnp->chi[i] = 0.0; - nnp->hardness[i] = 0.0; - nnp->sigma[i] = 0.0; - } - memory->create(nnp->screenInfo,5,"qeq:screening"); - + memory->create(nnp->screening_info,5,"qeq:screening"); - // TODO: do we need these ? + // TODO: check, these communications are from original LAMMPS code MPI_Bcast(&nnp->chi[1],nloc,MPI_DOUBLE,0,world); MPI_Bcast(&nnp->hardness[1],nloc,MPI_DOUBLE,0,world); MPI_Bcast(&nnp->sigma[1],nloc,MPI_DOUBLE,0,world); } -/* ---------------------------------------------------------------------- */ - +// Deallocate QEq arrays void FixNNP::deallocate_QEq() { + memory->destroy(nnp->chi); memory->destroy(nnp->hardness); memory->destroy(nnp->sigma); - memory->destroy(nnp->screenInfo); -} + memory->destroy(nnp->screening_info); -/* ---------------------------------------------------------------------- */ +} void FixNNP::init_list(int /*id*/, NeighList *ptr) { list = ptr; } -/* ---------------------------------------------------------------------- */ - void FixNNP::setup_pre_force(int vflag) { - deallocate_QEq(); allocate_QEq(); - pre_force(vflag); -} + //TODO: is this the right place to call this ? + if(periodic) nnp->kspace_setup(); -/* ---------------------------------------------------------------------- */ + pre_force(vflag); +} void FixNNP::calculate_electronegativities() { - // runs the first NN to get electronegativities - run_network(); + // Run first set of atomic NNs + process_first_network(); - // reads Qeq arrays and other required info from n2p2 into LAMMPS + // Read QEq arrays from n2p2 into LAMMPS nnp->interface.getQEqParams(nnp->chi,nnp->hardness,nnp->sigma,qRef); - nnp->interface.getScreeningInfo(nnp->screenInfo); //TODO: read function type ?? + // Read screening function information from n2p2 into LAMMPS + nnp->interface.getScreeningInfo(nnp->screening_info); //TODO: read function type } -/* ---------------------------------------------------------------------- */ - -//TODO: update this -void FixNNP::run_network() +// Runs interface.process for electronegativities +void FixNNP::process_first_network() { if(nnp->interface.getNnpType() == 4) { @@ -270,30 +230,40 @@ void FixNNP::run_network() // Run the first NN for electronegativities nnp->interface.process(); } - else //TODO + else{ //TODO error->all(FLERR,"Fix nnp cannot be used with a 2GHDNNP"); + } } -/* ---------------------------------------------------------------------- */ - void FixNNP::min_setup_pre_force(int vflag) { setup_pre_force(vflag); } -/* ---------------------------------------------------------------------- */ - void FixNNP::min_pre_force(int vflag) { pre_force(vflag); } -/* ---------------------------------------------------------------------- */ - -//TODO: main calculation routine, be careful with indices ! +// Main calculation routine, runs before pair->compute at each timestep void FixNNP::pre_force(int /*vflag*/) { - double t_start, t_end; - double Qtot; + + // Calculate atomic electronegativities \Chi_i + calculate_electronegativities(); + + // Calculate the current total charge + // TODO: communication + double Qtot = 0.0; + int n = atom->nlocal; + for (int i = 0; i < n; i++) { + Qtot += atom->q[i]; + } + qRef = Qtot; + + // Minimize QEq energy and calculate atomic charges + calculate_QEqCharges(); + + /*double t_start, t_end; if (update->ntimestep % nevery) return; if (comm->me == 0) t_start = MPI_Wtime(); @@ -304,46 +274,37 @@ void FixNNP::pre_force(int /*vflag*/) { // grow arrays if necessary // need to be atom->nmax in length - //if (atom->nmax > nmax) reallocate_storage(); - //if (n > n_cap * DANGER_ZONE || m_fill > m_cap * DANGER_ZONE) + if (atom->nmax > nmax) reallocate_storage(); + if (n > n_cap * DANGER_ZONE || m_fill > m_cap * DANGER_ZONE) //reallocate_matrix(); - - //TODO: check the order of atoms - // run the first NN here - calculate_electronegativities(); - - Qtot = 0.0; - for (int i = 0; i < n; i++) { - Qtot += atom->q[i]; - } - qRef = Qtot; // total charge to be used in projection - - // Calculate atomic charges iteratively by minimizing the electrostatic energy - calculate_QEqCharges(); - - if (comm->me == 0) { + */ + /*if (comm->me == 0) { t_end = MPI_Wtime(); qeq_time = t_end - t_start; - } + }*/ } -/* ---------------------------------------------------------------------- */ -//TODO: parallelization + periodic option + +// QEq energy function, $E_{QEq}$ +// TODO: communication double FixNNP::QEq_f(const gsl_vector *v) { - int i,j; - - int *type = atom->type; + int i,j,jmap; + int *tag = atom->tag; int nlocal = atom->nlocal; int nall = atom->natoms; double dx, dy, dz, rij; double qi,qj; double **x = atom->x; + double *q = atom->q; + double E_qeq,E_scr; double E_real,E_recip,E_self; // for periodic examples double iiterm,ijterm; + double sf_real,sf_im; + //xall = new double[nall]; //yall = new double[nall]; @@ -356,12 +317,62 @@ double FixNNP::QEq_f(const gsl_vector *v) // TODO: indices & electrostatic energy E_qeq = 0.0; E_scr = 0.0; - E_elec = 0.0; - + nnp->E_elec = 0.0; if (periodic) { - std::cout << 31 << '\n'; - exit(0); + //TODO: add an i-j loop, j over neighbors (realcutoff) + double sqrt2eta = (sqrt(2.0) * nnp->ewaldEta); + E_recip = 0.0; + E_real = 0.0; + E_self = 0.0; + for (i = 0; i < nlocal; i++) // over local atoms + { + qi = gsl_vector_get(v, i); + double qi2 = qi * qi; + double sigi2 = pow(nnp->sigma[i], 2); + + // Self term + E_self += qi2 * + (1 / (2.0 * nnp->sigma[i] * sqrt(M_PI)) - + 1 / (sqrt(2.0 * M_PI) * nnp->ewaldEta)); + E_qeq += nnp->chi[i] * qi + 0.5 * nnp->hardness[i] * qi2; + E_scr -= qi2 / (2.0 * nnp->sigma[i] * sqrt(M_PI)); // self screening term + + // Real Term + // TODO: we loop over the full neighbor list, this can be optimized + for (int jj = 0; jj < list->numneigh[i]; ++jj) { + j = list->firstneigh[i][jj]; + j &= NEIGHMASK; + jmap = atom->map(tag[j]); //TODO: check, required for the function minimization ? + qj = gsl_vector_get(v, jmap); + dx = x[i][0] - x[j][0]; + dy = x[i][1] - x[j][1]; + dz = x[i][2] - x[j][2]; + rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); + double sigj2 = pow(nnp->sigma[jmap], 2); + double erfcRij = (erfc(rij / sqrt2eta) - erfc(rij / sqrt(2.0 * (sigi2 + sigj2)))) / rij; + double real = 0.5 * qi * qj * erfcRij; + E_real += real; + if (rij <= nnp->screening_info[2]) { + E_scr += 0.5 * qi * qj * erf(rij/sqrt(2.0 * (sigi2 + sigj2)))*(nnp->screening_f(rij) - 1) / rij; + } + } + } + // Reciprocal Term + for (int k = 0; k < nnp->kcount; k++) // over k-space + { + sf_real = 0.0; + sf_im = 0.0; + for (i = 0; i < nlocal; i++) //TODO: discuss this additional inner loop + { + qi = gsl_vector_get(v,i); + sf_real += qi * nnp->sfexp_rl[k][i]; + sf_im += qi * nnp->sfexp_im[k][i]; + } + E_recip += nnp->kcoeff[k] * (pow(sf_real,2) + pow(sf_im,2)); + } + nnp->E_elec = E_real + E_self + E_recip; + E_qeq += nnp->E_elec; }else { // first loop over local atoms @@ -370,7 +381,7 @@ double FixNNP::QEq_f(const gsl_vector *v) // add i terms here iiterm = qi * qi / (2.0 * nnp->sigma[i] * sqrt(M_PI)); E_qeq += iiterm + nnp->chi[i]*qi + 0.5*nnp->hardness[i]*qi*qi; - E_elec += iiterm; + nnp->E_elec += iiterm; E_scr -= iiterm; // second loop over 'all' atoms for (j = i + 1; j < nall; j++) { @@ -381,68 +392,112 @@ double FixNNP::QEq_f(const gsl_vector *v) rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); ijterm = (erf(rij / sqrt(2.0 * (pow(nnp->sigma[i], 2) + pow(nnp->sigma[j], 2)))) / rij); E_qeq += ijterm * qi * qj; - E_elec += ijterm; - if(rij <= nnp->screenInfo[2]) { - E_scr += ijterm * (nnp->screen_f(rij) - 1); + nnp->E_elec += ijterm; + if(rij <= nnp->screening_info[2]) { + E_scr += ijterm * (nnp->screening_f(rij) - 1); } } } } + nnp->E_elec = nnp->E_elec + E_scr; // add screening energy - - - - E_elec = E_elec + E_scr; // electrostatic energy - - //MPI_Allreduce(E_elec, MPI_SUM...) + //MPI_Allreduce(nnp->E_elec, MPI_SUM...) return E_qeq; } -/* ---------------------------------------------------------------------- */ - +// QEq energy function - wrapper double FixNNP::QEq_f_wrap(const gsl_vector *v, void *params) { return static_cast(params)->QEq_f(v); } -/* ---------------------------------------------------------------------- */ - +// QEq energy gradient, $\partial E_{QEq} / \partial Q_i$ +// TODO: communication void FixNNP::QEq_df(const gsl_vector *v, gsl_vector *dEdQ) { - int i,j; + int i,j,jmap; int nlocal = atom->nlocal; int nall = atom->natoms; + int *tag = atom->tag; double dx, dy, dz, rij; double qi,qj; double **x = atom->x; + double *q = atom->q; - double val; + double grad; double grad_sum; double grad_i; - double local_sum; + double jsum,ksum; //summation over neighbors & kspace respectively + double recip_sum; + double sf_real,sf_im; grad_sum = 0.0; - // first loop over local atoms - for (i = 0; i < nlocal; i++) { // TODO: indices - qi = gsl_vector_get(v,i); - local_sum = 0.0; - // second loop over 'all' atoms - for (j = 0; j < nall; j++) { - if (j != i) { - qj = gsl_vector_get(v, j); - dx = x[j][0] - x[i][0]; - dy = x[j][1] - x[i][1]; - dz = x[j][2] - x[i][2]; + if (periodic) + { + double sqrt2eta = (sqrt(2.0) * nnp->ewaldEta); + for (i = 0; i < nlocal; i++) // over local atoms + { + qi = gsl_vector_get(v,i); + double sigi2 = pow(nnp->sigma[i], 2); + // Reciprocal contribution + ksum = 0.0; + for (int k = 0; k < nnp->kcount; k++) // over k-space + { + sf_real = 0.0; + sf_im = 0.0; + //TODO: this second loop should be over all, could this be saved ? + for (j = 0; j < nlocal; j++) + { + qj = gsl_vector_get(v,j); + sf_real += qj * nnp->sfexp_rl[k][j]; + sf_im += qj * nnp->sfexp_im[k][j]; + } + ksum += 2.0 * nnp->kcoeff[k] * + (sf_real * nnp->sfexp_rl[k][i] + sf_im * nnp->sfexp_im[k][i]); + } + // Real contribution - over neighbors + jsum = 0.0; + for (int jj = 0; jj < list->numneigh[i]; ++jj) { + j = list->firstneigh[i][jj]; + j &= NEIGHMASK; + jmap = atom->map(tag[j]); //TODO: check + qj = gsl_vector_get(v, jmap); + dx = x[i][0] - x[j][0]; + dy = x[i][1] - x[j][1]; + dz = x[i][2] - x[j][2]; rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); - local_sum += qj * erf(rij / sqrt(2.0 * (pow(nnp->sigma[i], 2) + pow(nnp->sigma[j], 2)))) / rij; + double erfcRij = (erfc(rij / sqrt2eta) - erfc(rij / sqrt(2.0 * (sigi2 + pow(nnp->sigma[jmap], 2))))); + jsum += qj * erfcRij / rij; + } + grad = jsum + ksum + nnp->chi[i] + nnp->hardness[i]*qi + + qi * (1/(nnp->sigma[i]*sqrt(M_PI))- 2/(nnp->ewaldEta * sqrt(2.0 * M_PI))); + grad_sum += grad; + gsl_vector_set(dEdQ,i,grad); + } + }else + { + // first loop over local atoms + for (i = 0; i < nlocal; i++) { // TODO: indices + qi = gsl_vector_get(v,i); + // second loop over 'all' atoms + jsum = 0.0; + for (j = 0; j < nall; j++) { + if (j != i) { + qj = gsl_vector_get(v, j); + dx = x[j][0] - x[i][0]; + dy = x[j][1] - x[i][1]; + dz = x[j][2] - x[i][2]; + rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); + jsum += qj * erf(rij / sqrt(2.0 * (pow(nnp->sigma[i], 2) + pow(nnp->sigma[j], 2)))) / rij; + } } + grad = nnp->chi[i] + nnp->hardness[i]*qi + qi/(nnp->sigma[i]*sqrt(M_PI)) + jsum; + grad_sum += grad; + gsl_vector_set(dEdQ,i,grad); } - val = nnp->chi[i] + nnp->hardness[i]*qi + qi/(nnp->sigma[i]*sqrt(M_PI)) + local_sum; - grad_sum = grad_sum + val; - gsl_vector_set(dEdQ,i,val); } // Gradient projection //TODO: communication ? @@ -450,34 +505,30 @@ void FixNNP::QEq_df(const gsl_vector *v, gsl_vector *dEdQ) grad_i = gsl_vector_get(dEdQ,i); gsl_vector_set(dEdQ,i,grad_i - (grad_sum)/nall); } - //MPI_Allreduce(dEdQ, MPI_SUM...) } -/* ---------------------------------------------------------------------- */ - +// QEq energy gradient - wrapper void FixNNP::QEq_df_wrap(const gsl_vector *v, void *params, gsl_vector *df) { static_cast(params)->QEq_df(v, df); } -/* ---------------------------------------------------------------------- */ - +// QEq f*df, $E_{QEq} * (\partial E_{QEq} / \partial Q_i)$ void FixNNP::QEq_fdf(const gsl_vector *v, double *f, gsl_vector *df) { *f = QEq_f(v); QEq_df(v, df); } -/* ---------------------------------------------------------------------- */ - +// QEq f*df - wrapper void FixNNP::QEq_fdf_wrap(const gsl_vector *v, void *params, double *E, gsl_vector *df) { static_cast(params)->QEq_fdf(v, E, df); } -/* ---------------------------------------------------------------------- */ - +// Main minimization routine +// TODO: communication void FixNNP::calculate_QEqCharges() { size_t iter = 0; @@ -490,58 +541,44 @@ void FixNNP::calculate_QEqCharges() double qsum_it; double gradsum; double qi; - - double grad_tol,min_tol; - double step; - double df,alpha; + nsize = atom->natoms; // total number of atoms - // TODO: backward/forward communication ?? - - nsize = atom->natoms; - - gsl_vector *x; // charge vector in our case - + gsl_vector *Q; // charge vector QEq_minimizer.n = nsize; // it should be n_all in the future QEq_minimizer.f = &QEq_f_wrap; // function pointer f(x) QEq_minimizer.df = &QEq_df_wrap; // function pointer df(x) QEq_minimizer.fdf = &QEq_fdf_wrap; QEq_minimizer.params = this; - // Starting point is the current charge vector ??? - x = gsl_vector_alloc(nsize); // +1 for LM + // Allocation : set initial guess is the current charge vector + Q = gsl_vector_alloc(nsize); for (i = 0; i < nsize; i++) { - gsl_vector_set(x,i,q[i]); + gsl_vector_set(Q,i,q[i]); } - //T = gsl_multimin_fdfminimizer_conjugate_fr; // minimization algorithm + // TODO: is bfgs2 standard ? + //T = gsl_multimin_fdfminimizer_conjugate_pr; // minimization algorithm T = gsl_multimin_fdfminimizer_vector_bfgs2; s = gsl_multimin_fdfminimizer_alloc(T, nsize); - - // Minimizer Params TODO: user-defined ? - grad_tol = 1e-5; - min_tol = 1e-7; - step = 1e-2; - maxit = 100; - - gsl_multimin_fdfminimizer_set(s, &QEq_minimizer, x, step, min_tol); // tol = 0 might be expensive ??? + gsl_multimin_fdfminimizer_set(s, &QEq_minimizer, Q, step, min_tol); // tol = 0 might be expensive ??? do { iter++; qsum_it = 0.0; gradsum = 0.0; - std::cout << "iter : " << iter << '\n'; + /*std::cout << "iter : " << iter << '\n'; std::cout << "E_qeq: " << s->f << '\n'; - std::cout << "-------------" << '\n'; + std::cout << "-------------" << '\n';*/ status = gsl_multimin_fdfminimizer_iterate(s); - // Projection + // Projection (enforcing constraints) + // TODO: could this be done more efficiently ? for(i = 0; i < nsize; i++) { - qsum_it = qsum_it + gsl_vector_get(s->x, i); - gradsum = gradsum + gsl_vector_get(s->gradient,i); + qsum_it = qsum_it + gsl_vector_get(s->x, i); // total charge after the minimization step } for(i = 0; i < nsize; i++) { @@ -549,36 +586,33 @@ void FixNNP::calculate_QEqCharges() gsl_vector_set(s->x,i, qi - (qsum_it-qRef)/nsize); // charge projection } - //if (status) - // break; - status = gsl_multimin_test_gradient(s->gradient, grad_tol); + status = gsl_multimin_test_gradient(s->gradient, grad_tol); // check for convergence if (status == GSL_SUCCESS) - printf ("Minimum found\n"); + printf ("Minimum charge distribution is found at iteration : %d\n", iter); } while (status == GSL_CONTINUE && iter < maxit); - // read charges before deallocating x - be careful with indices ! + // Read charges into LAMMPS atom->q array before deallocating for (i = 0; i < nsize; i++) { q[i] = gsl_vector_get(s->x,i); } + // Deallocation gsl_multimin_fdfminimizer_free(s); - gsl_vector_free(x); + gsl_vector_free(Q); } -/* ---------------------------------------------------------------------- */ - +// Check if the system is periodic void FixNNP::isPeriodic() { if (domain->nonperiodic == 0) periodic = true; else periodic = false; } - -//// BELOW ARE FIX COMMUNICATION ROUTINES -/* ---------------------------------------------------------------------- */ +/// Fix communication subroutines inherited from the parent Fix class +/// They are used in all fixes in LAMMPS, TODO: check, they might be helpful for us as well int FixNNP::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/, int * /*pbc*/) @@ -603,8 +637,6 @@ int FixNNP::pack_forward_comm(int n, int *list, double *buf, return n; } -/* ---------------------------------------------------------------------- */ - void FixNNP::unpack_forward_comm(int n, int first, double *buf) { int i, m; @@ -626,8 +658,6 @@ void FixNNP::unpack_forward_comm(int n, int first, double *buf) } } -/* ---------------------------------------------------------------------- */ - int FixNNP::pack_reverse_comm(int n, int first, double *buf) { int i, m; @@ -646,8 +676,6 @@ int FixNNP::pack_reverse_comm(int n, int first, double *buf) } } -/* ---------------------------------------------------------------------- */ - void FixNNP::unpack_reverse_comm(int n, int *list, double *buf) { if (pack_flag == 5) { @@ -702,8 +730,6 @@ void FixNNP::copy_arrays(int i, int j, int /*delflag*/) /* ---------------------------------------------------------------------- pack values in local atom-based array for exchange with another proc ------------------------------------------------------------------------- */ - -// TODO: be careful with this one, it returns something int FixNNP::pack_exchange(int i, double *buf) { for (int m = 0; m < nprev; m++) buf[m] = Q_hist[i][m]; @@ -725,8 +751,6 @@ int FixNNP::unpack_exchange(int nlocal, double *buf) //return nprev*2; } -/* ---------------------------------------------------------------------- */ - double FixNNP::parallel_norm( double *v, int n) { int i; @@ -750,8 +774,6 @@ double FixNNP::parallel_norm( double *v, int n) return sqrt( norm_sqr); } -/* ---------------------------------------------------------------------- */ - double FixNNP::parallel_dot( double *v1, double *v2, int n) { int i; @@ -812,7 +834,6 @@ void FixNNP::vector_sum( double* dest, double c, double* v, dest[kk] = c * v[kk] + d * y[kk]; } } - void FixNNP::vector_add( double* dest, double c, double* v, int k) { int kk; diff --git a/src/interface/LAMMPS/fix_nnp.h b/src/interface/LAMMPS/fix_nnp.h index 809cda7add..3c46231069 100644 --- a/src/interface/LAMMPS/fix_nnp.h +++ b/src/interface/LAMMPS/fix_nnp.h @@ -49,68 +49,45 @@ namespace LAMMPS_NS { double qeq_time; protected: - int nevery,nnpflag; - int n, N, m_fill; - int n_cap, nmax, m_cap; - int pack_flag; - class NeighList *list; - class PairNNP *nnp; - - double tolerance; // tolerance for the norm of the rel residual in CG - bool periodic; // check for periodicity - - bigint ngroup; - int nprev,dum1,dum2; + class PairNNP *nnp; // interface to NNP pair_style + class NeighList *list; + char *pertype_option; - // charges + bool periodic; // true if periodic + double grad_tol,min_tol,step,maxit; // user-defined minimization parameters + double qRef; // total reference charge of the system double *Q; - double **Q_hist; // do we need this ??? - void allocate_QEq(); - void deallocate_QEq(); - double qRef; - - void calculate_electronegativities(); - - void run_network(); - - //TODO:to be removed - char *pertype_option; virtual void pertype_parameters(char*); + void isPeriodic(); // true if periodic + void calculate_electronegativities(); + void process_first_network(); // run first NN and calculate atomic electronegativities + void allocate_QEq(); // allocate QEq arrays + void deallocate_QEq(); // deallocate QEq arrays - //// Function Minimization Approach - - double *xall,*yall,*zall; // all atoms (parallelization) - + /// QEq energy minimization via gsl gsl_multimin_function_fdf QEq_minimizer; // find a better name - - - const gsl_multimin_fdfminimizer_type *T; gsl_multimin_fdfminimizer *s; + double QEq_f(const gsl_vector*); // f : QEq energy as a function of atomic charges + void QEq_df(const gsl_vector*, gsl_vector*); // df : Gradient of QEq energy with respect to atomic charges + void QEq_fdf(const gsl_vector*, double*, gsl_vector*); // fdf + static double QEq_f_wrap(const gsl_vector*, void*); // wrapper function of f + static void QEq_df_wrap(const gsl_vector*, void*, gsl_vector*); // wrapper function of df + static void QEq_fdf_wrap(const gsl_vector*, void*, double*, gsl_vector*); // wrapper function of fdf + void calculate_QEqCharges(); // QEq minimizer - // Minimization Setup for QEq energy - double QEq_f(const gsl_vector*); - void QEq_df(const gsl_vector*, gsl_vector*); - void QEq_fdf(const gsl_vector*, double*, gsl_vector*); - - static double QEq_f_wrap(const gsl_vector*, void*); - static void QEq_df_wrap(const gsl_vector*, void*, gsl_vector*); - static void QEq_fdf_wrap(const gsl_vector*, void*, double*, gsl_vector*); - - void calculate_QEqCharges(); - - //// Electrostatics - double E_elec; // electrostatic energy - - - /// Matrix Approach (DEPRECATED and to be cleaned up) - //CG storage + /// Matrix Approach (DEPRECATED and to be deleted) + int nevery,nnpflag; + int n, N, m_fill; + int n_cap, m_cap; + int pack_flag; + bigint ngroup; + int nprev; + double **Q_hist; double *p, *q, *r, *d; - - virtual int pack_forward_comm(int, int *, double *, int, int *); virtual void unpack_forward_comm(int, int, double *); virtual int pack_reverse_comm(int, int, double *); @@ -128,11 +105,6 @@ namespace LAMMPS_NS { virtual void vector_sum(double*,double,double*,double,double*,int); virtual void vector_add(double*, double, double*,int); - void isPeriodic(); // periodicity check to decide on how to fill A matrix - - //TODO:old versions - void QEqSerial(); - }; } diff --git a/src/interface/LAMMPS/pair_nnp.cpp b/src/interface/LAMMPS/pair_nnp.cpp index a6362c2102..bcd061ad23 100644 --- a/src/interface/LAMMPS/pair_nnp.cpp +++ b/src/interface/LAMMPS/pair_nnp.cpp @@ -45,6 +45,10 @@ PairNNP::PairNNP(LAMMPS *lmp) : Pair(lmp) PairNNP::~PairNNP() { + if (periodic) + { + deallocate_kspace(); + } } void PairNNP::compute(int eflag, int vflag) @@ -82,49 +86,35 @@ void PairNNP::compute(int eflag, int vflag) // get short-range forces of local and ghost atoms. interface.getForces(atom->f); - // calculates dEelecdQ vector - calculateElecDerivatives(dEdQ); + // Calculates dEelecdQ vector and adds pEelecpr contribution to total force + //TODO: calculate fElec separately + calculateElecDerivatives(dEdQ,atom->f); - // Add dEdG term from n2p2 - interface.getdEdQ(dEdQ); //TODO: dEdG slightly different, normal ? - - for(int i=0; i < atom->nlocal; i++) - { - std::cout << "Short : " << '\t' << atom->f[i][0] << '\t' << atom->f[i][1] << '\t' << atom->f[i][2] << '\n'; - } + // Adds dEdG term from n2p2 + interface.getdEdQ(dEdQ); // Calculates lambda vector that is necessary for force calculation using minimization calculateForceLambda(); - for(int i=0; i < atom->nlocal; i++) - { - //std::cout << forceLambda[i] << '\n'; - } - - //TODO: these are also different, error accumulation ?? - calculateElecForceTerm(atom->f); + //TODO: add pEelecpr to f array + calculateElecForce(atom->f); for(int i=0; i < atom->nlocal; i++) { - std::cout << "Elec : " << '\t' << atom->f[i][0] << '\t' << atom->f[i][1] << '\t' << atom->f[i][2] << '\n'; + //std::cout << "Elec : " << '\t' << atom->f[i][0]<< '\t' << atom->f[i][1] << '\t' << atom->f[i][2] << '\n'; + //std::cout << "Pelec : " << '\t' << pEelecpr[i][0]<< '\t' << pEelecpr[i][1] << '\t' << pEelecpr[i][2] << '\n'; + //std::cout << dEdQ[i] << '\n'; } - exit(0); - - // Do all stuff related to extrapolation warnings. if(showew == true || showewsum > 0 || maxew >= 0) { handleExtrapolationWarnings(); } - // get short-range forces of local and ghost atoms. - interface.getForces(atom->f); - - } // Add energy contribution to total energy. if (eflag_global) - ev_tally(0,0,atom->nlocal,1,interface.getEnergy(),eElec,0.0,0.0,0.0,0.0); + ev_tally(0,0,atom->nlocal,1,interface.getEnergy(),E_elec,0.0,0.0,0.0,0.0); // Add atomic energy if requested (CAUTION: no physical meaning!). if (eflag_atom) @@ -300,7 +290,19 @@ void PairNNP::init_style() if (maxCutoffRadius < interface.getMaxCutoffRadius()) error->all(FLERR,"Inconsistent cutoff radius"); - isPeriodic = false; //TODO: add a proper check + if (interface.getNnpType() == 4) + { + isPeriodic(); + // TODO: add cutoff update + if (periodic) + { + //maxCutoffRadius = fmax(maxCutoffRadius, screening_info[2]); + //maxCutoffRadius = getOverallCutoffRadius(maxCutoffRadius); + }else + { + //maxCutoffRadius = fmax(maxCutoffRadius, screening_info[2]); + } + } } @@ -394,6 +396,18 @@ void PairNNP::allocate() } } + if (periodic) + { + allocate_kspace(); + kmax = 0; + kmax_created = 0; + kxvecs = kyvecs = kzvecs = nullptr; + kcoeff = nullptr; + //sfacrl = sfacim = sfacrl_all = sfacim_all = nullptr; + cs = sn = nullptr; + kcount = 0; + } + } void PairNNP::transferNeighborList() @@ -405,12 +419,13 @@ void PairNNP::transferNeighborList() for (int jj = 0; jj < list->numneigh[i]; ++jj) { int j = list->firstneigh[i][jj]; j &= NEIGHMASK; + int jmap = atom->map(atom->tag[j]); //TODO:check me double dx = atom->x[i][0] - atom->x[j][0]; double dy = atom->x[i][1] - atom->x[j][1]; double dz = atom->x[i][2] - atom->x[j][2]; double d2 = dx * dx + dy * dy + dz * dz; if (d2 <= rc2) { - interface.addNeighbor(i,j,atom->tag[j],atom->type[j],dx,dy,dz,d2); + interface.addNeighbor(i,jmap,atom->tag[j],atom->type[j],dx,dy,dz,d2); } } } @@ -516,12 +531,13 @@ void PairNNP::handleExtrapolationWarnings() interface.clearExtrapolationWarnings(); } -//// Minimization - forceLambda +//// forceLambda TODO: parallelization double PairNNP::forceLambda_f(const gsl_vector *v) { - int i,j; + int i,j,jmap; int *type = atom->type; int nlocal = atom->nlocal; + int *tag = atom->tag; int nall = atom->natoms; double **x = atom->x; @@ -529,25 +545,74 @@ double PairNNP::forceLambda_f(const gsl_vector *v) double lambda_i,lambda_j; double E_lambda; double iiterm,ijterm; + double sf_real,sf_im; - // TODO: indices E_lambda = 0.0; - // first loop over local atoms - for (i = 0; i < nlocal; i++) { - lambda_i = gsl_vector_get(v,i); - // add i terms here - iiterm = lambda_i * lambda_i / (2.0 * sigma[i] * sqrt(M_PI)); - E_lambda += iiterm + dEdQ[i]*lambda_i + 0.5*hardness[i]*lambda_i*lambda_i; - // second loop over 'all' atoms - for (j = i + 1; j < nall; j++) { - lambda_j = gsl_vector_get(v, j); - dx = x[j][0] - x[i][0]; - dy = x[j][1] - x[i][1]; - dz = x[j][2] - x[i][2]; - rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); - ijterm = lambda_i * lambda_j * (erf(rij / sqrt(2.0 * - (pow(sigma[i], 2) + pow(sigma[j], 2)))) / rij); - E_lambda += ijterm; + if (periodic) + { + double sqrt2eta = (sqrt(2.0) * ewaldEta); + double E_recip = 0.0; + double E_real = 0.0; + double E_self = 0.0; + for (i = 0; i < nlocal; i++) // over local atoms + { + lambda_i = gsl_vector_get(v, i); + double lambda_i2 = lambda_i * lambda_i; + double sigi2 = pow(sigma[i], 2); + + // Self term + E_self += lambda_i2 * (1 / (2.0 * sigma[i] * sqrt(M_PI)) - 1 / (sqrt(2.0 * M_PI) * ewaldEta)); + E_lambda += dEdQ[i] * lambda_i + 0.5 * hardness[i] * lambda_i2; + // Real Term + // TODO: we loop over the full neighbor list, this can be optimized + for (int jj = 0; jj < list->numneigh[i]; ++jj) { + j = list->firstneigh[i][jj]; + j &= NEIGHMASK; + jmap = atom->map(tag[j]); //TODO: check, required for the function minimization ? + lambda_j = gsl_vector_get(v, jmap); + dx = x[i][0] - x[j][0]; + dy = x[i][1] - x[j][1]; + dz = x[i][2] - x[j][2]; + rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); + double sigj2 = pow(sigma[jmap], 2); + double erfcRij = (erfc(rij / sqrt2eta) - erfc(rij / sqrt(2.0 * (sigi2 + sigj2)))) / rij; + double real = 0.5 * lambda_i * lambda_j * erfcRij; + E_real += real; + } + } + // Reciprocal Term + for (int k = 0; k < kcount; k++) // over k-space + { + sf_real = 0.0; + sf_im = 0.0; + for (i = 0; i < nlocal; i++) //TODO: discuss this additional inner loop + { + lambda_i = gsl_vector_get(v,i); + sf_real += lambda_i * sfexp_rl[k][i]; + sf_im += lambda_i * sfexp_im[k][i]; + } + E_recip += kcoeff[k] * (pow(sf_real,2) + pow(sf_im,2)); + } + E_lambda += E_real + E_self + E_recip; + }else + { + // first loop over local atoms + for (i = 0; i < nlocal; i++) { + lambda_i = gsl_vector_get(v,i); + // add i terms here + iiterm = lambda_i * lambda_i / (2.0 * sigma[i] * sqrt(M_PI)); + E_lambda += iiterm + dEdQ[i]*lambda_i + 0.5*hardness[i]*lambda_i*lambda_i; + // second loop over 'all' atoms + for (j = i + 1; j < nall; j++) { + lambda_j = gsl_vector_get(v, j); + dx = x[j][0] - x[i][0]; + dy = x[j][1] - x[i][1]; + dz = x[j][2] - x[i][2]; + rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); + ijterm = lambda_i * lambda_j * (erf(rij / sqrt(2.0 * + (pow(sigma[i], 2) + pow(sigma[j], 2)))) / rij); + E_lambda += ijterm; + } } } @@ -561,45 +626,93 @@ double PairNNP::forceLambda_f_wrap(const gsl_vector *v, void *params) void PairNNP::forceLambda_df(const gsl_vector *v, gsl_vector *dEdLambda) { - int i,j; + int i,j,jmap; int nlocal = atom->nlocal; int nall = atom->natoms; + int *tag = atom->tag; double dx, dy, dz, rij; double lambda_i,lambda_j; double **x = atom->x; double val; + double grad; double grad_sum,grad_i; double local_sum; + double sf_real,sf_im; grad_sum = 0.0; - // first loop over local atoms - for (i = 0; i < nlocal; i++) { // TODO: indices - lambda_i = gsl_vector_get(v,i); - local_sum = 0.0; - // second loop over 'all' atoms - for (j = 0; j < nall; j++) { - if (j != i) { - lambda_j = gsl_vector_get(v, j); - dx = x[j][0] - x[i][0]; - dy = x[j][1] - x[i][1]; - dz = x[j][2] - x[i][2]; + if (periodic) + { + double sqrt2eta = (sqrt(2.0) * ewaldEta); + for (i = 0; i < nlocal; i++) // over local atoms + { + lambda_i = gsl_vector_get(v,i); + double sigi2 = pow(sigma[i], 2); + // Reciprocal contribution + double ksum = 0.0; + for (int k = 0; k < kcount; k++) // over k-space + { + sf_real = 0.0; + sf_im = 0.0; + //TODO: this second loop should be over all, could this be saved ? + for (j = 0; j < nlocal; j++) + { + lambda_j = gsl_vector_get(v,j); + sf_real += lambda_j * sfexp_rl[k][j]; + sf_im += lambda_j * sfexp_im[k][j]; + } + ksum += 2.0 * kcoeff[k] * (sf_real * sfexp_rl[k][i] + sf_im * sfexp_im[k][i]); + } + // Real contribution - over neighbors + double jsum = 0.0; + for (int jj = 0; jj < list->numneigh[i]; ++jj) { + j = list->firstneigh[i][jj]; + j &= NEIGHMASK; + jmap = atom->map(tag[j]); + lambda_j = gsl_vector_get(v, jmap); + dx = x[i][0] - x[j][0]; + dy = x[i][1] - x[j][1]; + dz = x[i][2] - x[j][2]; rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); - local_sum += lambda_j * erf(rij / sqrt(2.0 * - (pow(sigma[i], 2) + pow(sigma[j], 2)))) / rij; + double erfcRij = (erfc(rij / sqrt2eta) - erfc(rij / sqrt(2.0 * (sigi2 + pow(sigma[jmap], 2))))); + jsum += lambda_j * erfcRij / rij; + } + grad = jsum + ksum + dEdQ[i] + hardness[i]*lambda_i + + lambda_i * (1/(sigma[i]*sqrt(M_PI))- 2/(ewaldEta * sqrt(2.0 * M_PI))); + grad_sum += grad; + gsl_vector_set(dEdLambda,i,grad); + } + }else + { + // first loop over local atoms + for (i = 0; i < nlocal; i++) { // TODO: indices + lambda_i = gsl_vector_get(v,i); + local_sum = 0.0; + // second loop over 'all' atoms + for (j = 0; j < nall; j++) { + if (j != i) { + lambda_j = gsl_vector_get(v, j); + dx = x[j][0] - x[i][0]; + dy = x[j][1] - x[i][1]; + dz = x[j][2] - x[i][2]; + rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); + local_sum += lambda_j * erf(rij / sqrt(2.0 * + (pow(sigma[i], 2) + pow(sigma[j], 2)))) / rij; + } } + val = dEdQ[i] + hardness[i]*lambda_i + + lambda_i/(sigma[i]*sqrt(M_PI)) + local_sum; + grad_sum = grad_sum + val; + gsl_vector_set(dEdLambda,i,val); } - val = dEdQ[i] + hardness[i]*lambda_i + - lambda_i/(sigma[i]*sqrt(M_PI)) + local_sum; - grad_sum = grad_sum + val; - gsl_vector_set(dEdLambda,i,val); } + // Gradient projection //TODO: communication ? for (i = 0; i < nall; i++){ - //grad_i = gsl_vector_get(dEdLambda,i); - //gsl_vector_set(dEdLambda,i,grad_i - (grad_sum)/nall); + grad_i = gsl_vector_get(dEdLambda,i); + gsl_vector_set(dEdLambda,i,grad_i - (grad_sum)/nall); } } @@ -631,7 +744,7 @@ void PairNNP::calculateForceLambda() double lambda_i; double grad_tol,min_tol,step; - // TODO: backward/forward communication ?? + // TODO: communication ? nsize = atom->natoms; gsl_vector *x; // charge vector in our case @@ -657,15 +770,15 @@ void PairNNP::calculateForceLambda() grad_tol = 1e-5; min_tol = 1e-5; step = 1e-2; - maxit = 100; + maxit = 30; gsl_multimin_fdfminimizer_set(s, &forceLambda_minimizer, x, step, min_tol); // tol = 0 might be expensive ??? do { iter++; psum_it = 0.0; - std::cout << "iter : " << iter << '\n'; - std::cout << "-------------" << '\n'; + //std::cout << "iter : " << iter << '\n'; + //std::cout << "-------------" << '\n'; status = gsl_multimin_fdfminimizer_iterate(s); @@ -681,7 +794,7 @@ void PairNNP::calculateForceLambda() status = gsl_multimin_test_gradient(s->gradient, grad_tol); if (status == GSL_SUCCESS) - printf ("Minimum found\n"); + printf ("Minimum found at iteration: %d\n",iter); } while (status == GSL_CONTINUE && iter < maxit); @@ -694,172 +807,807 @@ void PairNNP::calculateForceLambda() gsl_vector_free(x); } - -//// Electrostatic Force -void PairNNP::calculateElecDerivatives(double *dEelecdQ) +void PairNNP::calculateElecForce(double **f) { - int i,j; + int i,j,k; int nlocal = atom->nlocal; int nall = atom->natoms; + int *tag = atom->tag; - double **x = atom->x; + double rij; + double qi,qj,qk; double *q = atom->q; + double **x = atom->x; + double delr,gams2; double dx,dy,dz; - double rij,erfrij; - double gams2; - double sij,tij; - double fsrij,dfsrij; // corrections due to screening - // TODO: indices and parallelization - for (i = 0; i < nlocal; i++) - { - for (j = 0; j < nall; j++) + // TODO:parallelization.. + for (i = 0; i < nlocal; i++) { + qi = q[i]; + double sigi2 = pow(sigma[i], 2); + reinitialize_dChidxyz(); + interface.getdChidxyz(i, dChidxyz); + if (periodic) { - dx = x[i][0] - x[j][0]; - dy = x[i][1] - x[j][1]; - dz = x[i][2] - x[j][2]; - rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); - gams2 = sqrt(2.0 * (pow(sigma[i], 2) + pow(sigma[j], 2))); - // Diagonal terms contain self-interaction - if (i != j) - { - erfrij = erf(rij / gams2); - fsrij = screen_f(rij); - dfsrij = screen_df(rij); - - sij = erfrij * (fsrij - 1) / rij; - tij = (2 / (sqrt(M_PI)*gams2) * exp(- pow(rij / gams2,2)) * - (fsrij - 1) + erfrij*dfsrij - erfrij*(fsrij-1)/rij); + double sqrt2eta = (sqrt(2.0) * ewaldEta); + + for (j = 0; j < nall; j++) { + double jt0 = 0; + double jt1 = 0; + double jt2 = 0; + qj = q[j]; + if (i == j) + { + /// Reciprocal Contribution + for (k = 0; k < nall; k++) + { + if (k != i) + { + qk = q[k]; + dx = x[i][0] - x[k][0]; + dy = x[i][1] - x[k][1]; + dz = x[i][2] - x[k][2]; + double ksx = 0; + double ksy = 0; + double ksz = 0; + for (int kk = 0; kk < kcount; kk++) { + double kx = kxvecs[kk] * unitk[0]; + double ky = kyvecs[kk] * unitk[1]; + double kz = kzvecs[kk] * unitk[2]; + double kdr = dx*kx + dy*ky + dz*kz; + ksx -= 2.0 * kcoeff[kk] * sin(kdr) * kx; + ksy -= 2.0 * kcoeff[kk] * sin(kdr) * ky; + ksz -= 2.0 * kcoeff[kk] * sin(kdr) * kz; + } + jt0 += ksx * qk; + jt1 += ksy * qk; + jt2 += ksz * qk; + } + } + /// Real contribution + for (int jj = 0; jj < list->numneigh[i]; ++jj) { + k = list->firstneigh[i][jj]; // use k here as j was used above + k &= NEIGHMASK; + int jmap = atom->map(tag[k]); // local index of a global neighbor + qk = q[jmap]; // neighbor charge + dx = x[i][0] - x[k][0]; + dy = x[i][1] - x[k][1]; + dz = x[i][2] - x[k][2]; + double rij2 = SQR(dx) + SQR(dy) + SQR(dz); + rij = sqrt(rij2); + gams2 = sqrt(2.0 * (sigi2 + pow(sigma[jmap], 2))); + delr = (2 / sqrt(M_PI) * (-exp(-pow(rij / sqrt2eta, 2)) + / sqrt2eta + exp(-pow(rij / gams2, 2)) / gams2) + - 1 / rij * (erfc(rij / sqrt2eta) - erfc(rij / gams2)))/ rij2; + jt0 += dx * delr * qk; + jt1 += dy * delr * qk; + jt2 += dz * delr * qk; - dEelecdQ[i] += q[j] * ((erfrij/rij) + sij); + } - pEelecpr[i][0] += q[i] * q[j] * (dx/pow(rij,2)) * tij; - pEelecpr[i][1] += q[i] * q[j] * (dy/pow(rij,2)) * tij; - pEelecpr[i][2] += q[i] * q[j] * (dz/pow(rij,2)) * tij; + }else { + /// Reciprocal Contribution + dx = x[i][0] - x[j][0]; + dy = x[i][1] - x[j][1]; + dz = x[i][2] - x[j][2]; + double ksx = 0; + double ksy = 0; + double ksz = 0; + for (int kk = 0; kk < kcount; kk++) { + double kx = kxvecs[kk] * unitk[0]; + double ky = kyvecs[kk] * unitk[1]; + double kz = kzvecs[kk] * unitk[2]; + double kdr = dx * kx + dy * ky + dz * kz; + ksx -= 2.0 * kcoeff[kk] * sin(kdr) * kx; + ksy -= 2.0 * kcoeff[kk] * sin(kdr) * ky; + ksz -= 2.0 * kcoeff[kk] * sin(kdr) * kz; + } + jt0 += ksx * qi; + jt1 += ksy * qi; + jt2 += ksz * qi; + /// Real Contribution + double rij2 = SQR(dx) + SQR(dy) + SQR(dz); + rij = sqrt(rij2); + if (rij < maxCutoffRadius) // check if atom j is a neighbor of i + { + gams2 = sqrt(2.0 * (sigi2 + pow(sigma[j], 2))); + delr = (2 / sqrt(M_PI) * (-exp(-pow(rij / sqrt2eta, 2)) + / sqrt2eta + exp(-pow(rij / gams2, 2)) / gams2) + - 1 / rij * (erfc(rij / sqrt2eta) - erfc(rij / gams2))) / rij2; + + jt0 += dx * delr * qi; + jt1 += dy * delr * qi; + jt2 += dz * delr * qi; + } + } + pEelecpr[i][0] += 0.5 * qj * jt0; + pEelecpr[i][1] += 0.5 * qj * jt1; + pEelecpr[i][2] += 0.5 * qj * jt2; + f[i][0] -= forceLambda[j] * (jt0 + dChidxyz[j][0]); + f[i][1] -= forceLambda[j] * (jt1 + dChidxyz[j][1]); + f[i][2] -= forceLambda[j] * (jt2 + dChidxyz[j][2]); } - else if (isPeriodic) //TODO: add later - { - //dEelecdQ[i] += atom->q[i] * (0.0- hardness[i] - 1 / (sigma[i]*sqrt(M_PI)); + }else + { + // Over all atoms in the system + for (j = 0; j < nall; j++) { + double jt0 = 0; + double jt1 = 0; + double jt2 = 0; + qj = q[j]; + if (i == j) + { + // We have to loop over all atoms once again to calculate dAdrQ terms + for (k = 0; k < nall; k++) + { + if (k != i) + { + qk = q[k]; + dx = x[i][0] - x[k][0]; + dy = x[i][1] - x[k][1]; + dz = x[i][2] - x[k][2]; + double rij2 = SQR(dx) + SQR(dy) + SQR(dz); + rij = sqrt(rij2); + + gams2 = sqrt(2.0 * (sigi2 + pow(sigma[k], 2))); + delr = (2 / (sqrt(M_PI) * gams2) * exp(-pow(rij / gams2, 2)) - erf(rij / gams2) / rij); + + jt0 += (dx/rij2) * delr * qk; + jt1 += (dy/rij2) * delr * qk; + jt2 += (dz/rij2) * delr * qk; + } + } + + }else + { + dx = x[i][0] - x[j][0]; + dy = x[i][1] - x[j][1]; + dz = x[i][2] - x[j][2]; + double rij2 = SQR(dx) + SQR(dy) + SQR(dz); + rij = sqrt(rij2); + + gams2 = sqrt(2.0 * (sigi2 + pow(sigma[j], 2))); + delr = (2 / (sqrt(M_PI) * gams2) * exp(-pow(rij / gams2, 2)) - erf(rij / gams2) / rij); + + jt0 = (dx/rij2) * delr * qi; + jt1 = (dy/rij2) * delr * qi; + jt2 = (dz/rij2) * delr * qi; + } + pEelecpr[i][0] += 0.5 * qj * jt0; + pEelecpr[i][1] += 0.5 * qj * jt1; + pEelecpr[i][2] += 0.5 * qj * jt2; + f[i][0] -= forceLambda[j] * (jt0 + dChidxyz[j][0]); + f[i][1] -= forceLambda[j] * (jt1 + dChidxyz[j][1]); + f[i][2] -= forceLambda[j] * (jt2 + dChidxyz[j][2]); } } } } -void PairNNP::calculateElecForceTerm(double **f) +//// Electrostatic Force +//TODO: add pEelecpr contribution directly to the force vector ? +void PairNNP::calculateElecDerivatives(double *dEelecdQ, double **f) { - int i,j,k; + int i,j,jmap; int nlocal = atom->nlocal; int nall = atom->natoms; + int *tag = atom->tag; - double rij,rij2; - double qi,qj,qk; - double *q = atom->q; double **x = atom->x; - double delr,gams2; + double *q = atom->q; + double qi,qj; double dx,dy,dz; - - double jterm0,jterm1,jterm2; + double rij,rij2,erfrij; + double gams2; + double sij,tij; + double fsrij,dfsrij; // corrections due to screening - // TODO: check indices, consider parallelization.. - for (i = 0; i < nlocal; i++) { + // TODO: parallelization + for (i = 0; i < nlocal; i++) + { + double sigi2 = pow(sigma[i], 2); qi = q[i]; - initializeChi(); - interface.getdChidxyz(i, dChidxyz); - // second loop over 'all' atoms - //TODO: check this - for (j = 0; j < nall; j++) { - jterm0 = 0; - jterm1 = 0; - jterm2 = 0; - qj = q[j]; - if (i == j) + if (periodic) + { + double sqrt2eta = (sqrt(2.0) * ewaldEta); + double ksum = 0.0; + //TODO: do we need this loop? + for (j = 0; j < nall; j++) { - // We have to loop over all atoms once again to calculate dAdrQ terms - for (k = 0; k < nall; k++) + double Aij = 0.0; + qj = q[j]; + if (i != j) { - if (k != i) - { - qk = q[k]; - dx = x[i][0] - x[k][0]; - dy = x[i][1] - x[k][1]; - dz = x[i][2] - x[k][2]; - rij2 = SQR(dx) + SQR(dy) + SQR(dz); - rij = sqrt(rij2); - - gams2 = sqrt(2.0 * (pow(sigma[i], 2) + pow(sigma[k], 2))); - delr = (2 / (sqrt(M_PI) * gams2) * exp(-pow(rij / gams2, 2)) - erf(rij / gams2) / rij); - - jterm0 += (dx/rij2) * delr * qk; - jterm1 += (dy/rij2) * delr * qk; - jterm2 += (dz/rij2) * delr * qk; + dx = x[i][0] - x[j][0]; + dy = x[i][1] - x[j][1]; + dz = x[i][2] - x[j][2]; + // reciprocal part + for (int k = 0; k < kcount; k++) { + double kdr = dx*kxvecs[k]*unitk[0] + dy*kyvecs[k]*unitk[1] + + dz*kzvecs[k]*unitk[2]; + Aij += 2.0 * kcoeff[k] * cos(kdr); } + dEelecdQ[i] += qj * Aij; } - - }else + } + /// Kspace term + for (int k = 0; k < kcount; k++) { + ksum += 2 * kcoeff[k]; // TODO: could this be stored before ? + } + dEelecdQ[i] += qi * (ksum - 2 / (sqrt2eta * sqrt(M_PI))); + /// Neighbor term TODO: could this loop be combined with above j-loop ? + for (int jj = 0; jj < list->numneigh[i]; ++jj) { + j = list->firstneigh[i][jj]; + j &= NEIGHMASK; + jmap = atom->map(tag[j]); + qj = q[jmap]; dx = x[i][0] - x[j][0]; dy = x[i][1] - x[j][1]; dz = x[i][2] - x[j][2]; rij2 = SQR(dx) + SQR(dy) + SQR(dz); rij = sqrt(rij2); - gams2 = sqrt(2.0 * (pow(sigma[i], 2) + pow(sigma[j], 2))); - delr = (2 / (sqrt(M_PI) * gams2) * exp(-pow(rij / gams2, 2)) - erf(rij / gams2) / rij); + //if (rij >= screening_info[2]) break; // TODO: check + + gams2 = sqrt(2.0 * (sigi2 + pow(sigma[jmap], 2))); + erfrij = erf(rij / gams2); + fsrij = screening_f(rij); + dfsrij = screening_df(rij); + + sij = erfrij * (fsrij - 1) / rij; + tij = (2 / (sqrt(M_PI)*gams2) * exp(- pow(rij / gams2,2)) * + (fsrij - 1) + erfrij*dfsrij - erfrij*(fsrij-1)/rij) / rij2; + + double Aij = (erfc(rij / sqrt2eta) - erfc(rij / gams2)) / rij; + + dEelecdQ[i] += qj * (sij + Aij); - jterm0 = (dx/rij2) * delr * qi; - jterm1 = (dy/rij2) * delr * qi; - jterm2 = (dz/rij2) * delr * qi; + pEelecpr[i][0] += qi * qj * dx * tij; + pEelecpr[i][1] += qi * qj * dy * tij; + pEelecpr[i][2] += qi * qj * dz * tij; + //f[i][0] -= qi * qj * dx * tij; + //f[i][1] -= qi * qj * dy * tij; + //f[i][2] -= qi * qj * dz * tij; + } + }else + { + for (j = 0; j < nall; j++) + { + // Diagonal terms contain self-interaction + if (i != j) + { + dx = x[i][0] - x[j][0]; + dy = x[i][1] - x[j][1]; + dz = x[i][2] - x[j][2]; + qj = q[j]; + rij2 = SQR(dx) + SQR(dy) + SQR(dz); + rij = sqrt(rij2); + gams2 = sqrt(2.0 * (sigi2 + pow(sigma[j], 2))); + + erfrij = erf(rij / gams2); + fsrij = screening_f(rij); + dfsrij = screening_df(rij); + + sij = erfrij * (fsrij - 1) / rij; + tij = (2 / (sqrt(M_PI)*gams2) * exp(- pow(rij / gams2,2)) * + (fsrij - 1) + erfrij*dfsrij - erfrij*(fsrij-1)/rij) / rij2; + + dEelecdQ[i] += qj * ((erfrij/rij) + sij); + + pEelecpr[i][0] += qi * qj * dx * tij; + pEelecpr[i][1] += qi * qj * dy * tij; + pEelecpr[i][2] += qi * qj * dz * tij; + //f[i][0] -= qi * qj * dx * tij; + //f[i][1] -= qi * qj * dy * tij; + //f[i][2] -= qi * qj * dz * tij; + } } - //f[i][0] -= forceLambda[k] * (delr*drdx*qj + dChidxyz[k][0]); - //f[i][1] -= forceLambda[k] * (delr*drdy*qj + dChidxyz[k][1]); - //f[i][2] -= forceLambda[k] * (delr*drdz*qj + dChidxyz[k][2]); - pEelecpr[i][0] += 0.5 * qj * jterm0; - pEelecpr[i][1] += 0.5 * qj * jterm1; - pEelecpr[i][2] += 0.5 * qj * jterm2; - f[i][0] -= (jterm0 + dChidxyz[j][0]); - f[i][1] -= (jterm1 + dChidxyz[j][1]); - f[i][2] -= (jterm2 + dChidxyz[j][2]); } } } -void PairNNP::initializeChi() +// Re-initialize dChidxyz array +// TODO: check, do we really need this ? +void PairNNP::reinitialize_dChidxyz() { for (int i = 0; i < atom->nlocal; i++) for (int j = 0; j < 3; j++) dChidxyz[i][j] = 0.0; } -// TODO : add other function types (only cos now) -double PairNNP::screen_f(double r) +// TODO : add other function types +double PairNNP::screening_f(double r) { double x; - - if (r >= screenInfo[2]) return 1.0; - else if (r <= screenInfo[1]) return 0.0; + if (r >= screening_info[2]) return 1.0; + else if (r <= screening_info[1]) return 0.0; else { - x = (r-screenInfo[1])*screenInfo[3]; + x = (r-screening_info[1])*screening_info[3]; return 1.0 - 0.5*(cos(M_PI*x)+1); } } -/* ---------------------------------------------------------------------- */ -// TODO : add other function types (only cos now) -double PairNNP::screen_df(double r) -{ +// TODO : add other function types +double PairNNP::screening_df(double r) { double x; - if (r >= screenInfo[2] || r <= screenInfo[1]) return 0.0; - else - { - x = (r-screenInfo[1])*screenInfo[3]; - return -screenInfo[3] * ( -M_PI_2 * sin(M_PI*x)); + if (r >= screening_info[2] || r <= screening_info[1]) return 0.0; + else { + x = (r - screening_info[1]) * screening_info[3]; + return -screening_info[3] * (-M_PI_2 * sin(M_PI * x)); + } +} + +void PairNNP::isPeriodic() +{ + if (domain->nonperiodic == 0) periodic = true; + else periodic = false; +} + +// TODO: do we need this ? +double PairNNP::getOverallCutoffRadius(double sfCutoff, int numAtoms) +{ + double xprd = domain->xprd; + double yprd = domain->yprd; + double zprd = domain->zprd; + + double volume = xprd * yprd * zprd; + double eta = 1.0 / sqrt(2.0 * M_PI); + + double precision = interface.getEwaldPrecision(); //TODO: remove this from fix_nnp + + // Regular Ewald eta. + if (numAtoms != 0) eta *= pow(volume * volume / numAtoms, 1.0 / 6.0); + // Matrix version eta. + else eta *= pow(volume, 1.0 / 3.0); + //TODO: in RuNNer they take eta = max(eta, maxval(sigma)) + + double rcutReal = sqrt(-2.0 * log(precision)) * eta; + if (rcutReal > sfCutoff) return rcutReal; + else return sfCutoff; + +} + +//// K-SPACE +// Allocate Kspace arrays +void PairNNP::allocate_kspace() +{ + int nloc = atom->nlocal; + + memory->create(kxvecs,kmax3d,"ewald:kxvecs"); + memory->create(kyvecs,kmax3d,"ewald:kyvecs"); + memory->create(kzvecs,kmax3d,"ewald:kzvecs"); + + memory->create(kcoeff,kmax3d,"ewald:kcoeff"); + + //memory->create(eg,kmax3d,3,"ewald:eg"); + //memory->create(vg,kmax3d,6,"ewald:vg"); + + memory->create(sfexp_rl,kmax3d,nloc,"ewald:sfexp_rl"); + memory->create(sfexp_im,kmax3d,nloc,"ewald:sfexp_im"); + //sfacrl_all = new double[kmax3d]; + //sfacim_all = new double[kmax3d]; +} + +// Deallocate Kspace arrays +void PairNNP::deallocate_kspace() +{ + memory->destroy(kxvecs); + memory->destroy(kyvecs); + memory->destroy(kzvecs); + + memory->destroy(kcoeff); + //memory->destroy(eg); + //memory->destroy(vg); + + memory->destroy(sfexp_rl); + memory->destroy(sfexp_im); + //delete [] sfacrl_all; + //delete [] sfacim_all; +} + +// TODO: 'called initially and whenever the volume is changed' ? +void PairNNP::kspace_setup() { + allocate_kspace(); + deallocate_kspace(); + + int natoms = atom->natoms; + + // volume-dependent factors + double xprd = domain->xprd; + double yprd = domain->yprd; + double zprd = domain->zprd; + + // adjustment of z dimension for 2d slab Ewald + // 3d Ewald just uses zprd since slab_volfactor = 1.0 + + //double zprd_slab = zprd*slab_volfactor; + volume = xprd * yprd * zprd; + + unitk[0] = 2.0 * M_PI / xprd; + unitk[1] = 2.0 * M_PI / yprd; + unitk[2] = 2.0 * M_PI / zprd; + //unitk[2] = 2.0*MY_PI/zprd_slab; + + ewaldEta = 1.0 / sqrt(2.0 * M_PI); + // Regular Ewald eta. + //if (natoms != 0) ewaldEta *= pow(volume * volume / natoms, 1.0 / 6.0); + // Matrix version eta. ???? + //else ewaldEta *= pow(volume, 1.0 / 3.0); + ewaldEta *= pow(volume, 1.0 / 3.0); + //TODO: in RuNNer they take eta = max(eta, maxval(sigma)) + + // Cutoff radii + recip_cut = sqrt(-2.0 * log(ewaldPrecision)) / ewaldEta; + real_cut = sqrt(-2.0 * log(ewaldPrecision)) * ewaldEta; // ??? + + // TODO: calculate PBC copies + int kmax_old = kmax; + kspace_pbc(recip_cut); // get kxmax, kymax and kzmax + + kmax = MAX(kxmax, kymax); + kmax = MAX(kmax, kzmax); + kmax3d = 4 * kmax * kmax * kmax + 6 * kmax * kmax + 3 * kmax; + + double gsqxmx = unitk[0] * unitk[0] * kxmax * kxmax; + double gsqymx = unitk[1] * unitk[1] * kymax * kymax; + double gsqzmx = unitk[2] * unitk[2] * kzmax * kzmax; + gsqmx = MAX(gsqxmx, gsqymx); + gsqmx = MAX(gsqmx, gsqzmx); + + // size change ? + kxmax_orig = kxmax; + kymax_orig = kymax; + kzmax_orig = kzmax; + + deallocate_kspace(); + allocate_kspace(); + + //TODO: if size has grown ??? + if (kmax > kmax_old) { + //memory->destroy(ek); + memory->destroy3d_offset(cs, -kmax_created); + memory->destroy3d_offset(sn, -kmax_created); + nmax = atom->nmax; + //memory->create(ek,nmax,3,"ewald:ek"); + memory->create3d_offset(cs, -kmax, kmax, 3, nmax, "ewald:cs"); + memory->create3d_offset(sn, -kmax, kmax, 3, nmax, "ewald:sn"); + kmax_created = kmax; } + + // calculate k-space coeff + kspace_coeffs(); + + // calculate exponential terms in structure factors + kspace_sfexp(); } +// Calculate K-space coefficients +//TODO: add vg and eg arrays if necessary +void PairNNP::kspace_coeffs() +{ + int k,l,m; + double sqk; + double preu = 4.0*M_PI/volume; + double etasq = ewaldEta*ewaldEta; + + kcount = 0; + + // (k,0,0), (0,l,0), (0,0,m) + + for (m = 1; m <= kmax; m++) { + sqk = (m*unitk[0]) * (m*unitk[0]); + if (sqk <= gsqmx) { + kxvecs[kcount] = m; + kyvecs[kcount] = 0; + kzvecs[kcount] = 0; + kcoeff[kcount] = preu*exp(-0.5*sqk*etasq)/sqk; + kcount++; + } + sqk = (m*unitk[1]) * (m*unitk[1]); + if (sqk <= gsqmx) { + kxvecs[kcount] = 0; + kyvecs[kcount] = m; + kzvecs[kcount] = 0; + kcoeff[kcount] = preu*exp(-0.5*sqk*etasq)/sqk; + kcount++; + } + sqk = (m*unitk[2]) * (m*unitk[2]); + if (sqk <= gsqmx) { + kxvecs[kcount] = 0; + kyvecs[kcount] = 0; + kzvecs[kcount] = m; + kcoeff[kcount] = preu*exp(-0.5*sqk*etasq)/sqk; + kcount++; + } + } + + // 1 = (k,l,0), 2 = (k,-l,0) + + for (k = 1; k <= kxmax; k++) { + for (l = 1; l <= kymax; l++) { + sqk = (unitk[0]*k) * (unitk[0]*k) + (unitk[1]*l) * (unitk[1]*l); + if (sqk <= gsqmx) { + kxvecs[kcount] = k; + kyvecs[kcount] = l; + kzvecs[kcount] = 0; + kcoeff[kcount] = preu*exp(-0.5*sqk*etasq)/sqk; + kcount++; + + kxvecs[kcount] = k; + kyvecs[kcount] = -l; + kzvecs[kcount] = 0; + kcoeff[kcount] = preu*exp(-0.5*sqk*etasq)/sqk; + kcount++;; + } + } + } + + // 1 = (0,l,m), 2 = (0,l,-m) + + for (l = 1; l <= kymax; l++) { + for (m = 1; m <= kzmax; m++) { + sqk = (unitk[1]*l) * (unitk[1]*l) + (unitk[2]*m) * (unitk[2]*m); + if (sqk <= gsqmx) { + kxvecs[kcount] = 0; + kyvecs[kcount] = l; + kzvecs[kcount] = m; + kcoeff[kcount] = preu*exp(-0.5*sqk*etasq)/sqk; + kcount++; + + kxvecs[kcount] = 0; + kyvecs[kcount] = l; + kzvecs[kcount] = -m; + kcoeff[kcount] = preu*exp(-0.5*sqk*etasq)/sqk; + kcount++; + } + } + } + + // 1 = (k,0,m), 2 = (k,0,-m) + + for (k = 1; k <= kxmax; k++) { + for (m = 1; m <= kzmax; m++) { + sqk = (unitk[0]*k) * (unitk[0]*k) + (unitk[2]*m) * (unitk[2]*m); + if (sqk <= gsqmx) { + kxvecs[kcount] = k; + kyvecs[kcount] = 0; + kzvecs[kcount] = m; + kcoeff[kcount] = preu*exp(-0.5*sqk*etasq)/sqk; + kcount++; + + kxvecs[kcount] = k; + kyvecs[kcount] = 0; + kzvecs[kcount] = -m; + kcoeff[kcount] = preu*exp(-0.5*sqk*etasq)/sqk; + kcount++; + } + } + } + + // 1 = (k,l,m), 2 = (k,-l,m), 3 = (k,l,-m), 4 = (k,-l,-m) + + for (k = 1; k <= kxmax; k++) { + for (l = 1; l <= kymax; l++) { + for (m = 1; m <= kzmax; m++) { + sqk = (unitk[0]*k) * (unitk[0]*k) + (unitk[1]*l) * (unitk[1]*l) + + (unitk[2]*m) * (unitk[2]*m); + if (sqk <= gsqmx) { + kxvecs[kcount] = k; + kyvecs[kcount] = l; + kzvecs[kcount] = m; + kcoeff[kcount] = preu*exp(-0.5*sqk*etasq)/sqk; + kcount++; + + kxvecs[kcount] = k; + kyvecs[kcount] = -l; + kzvecs[kcount] = m; + kcoeff[kcount] = preu*exp(-0.5*sqk*etasq)/sqk; + kcount++; + + kxvecs[kcount] = k; + kyvecs[kcount] = l; + kzvecs[kcount] = -m; + kcoeff[kcount] = preu*exp(-0.5*sqk*etasq)/sqk; + kcount++; + + kxvecs[kcount] = k; + kyvecs[kcount] = -l; + kzvecs[kcount] = -m; + kcoeff[kcount] = preu*exp(-0.5*sqk*etasq)/sqk; + kcount++; + } + } + } + } + +} + +// Calculate K-space structure factors +void PairNNP::kspace_sfexp() +{ + int i,k,l,m,n,ic; + double sqk,clpm,slpm; + + double **x = atom->x; + int nlocal = atom->nlocal; + + n = 0; + + // (k,0,0), (0,l,0), (0,0,m) + + for (ic = 0; ic < 3; ic++) { + sqk = unitk[ic]*unitk[ic]; + if (sqk <= gsqmx) { + for (i = 0; i < nlocal; i++) { + cs[0][ic][i] = 1.0; + sn[0][ic][i] = 0.0; + cs[1][ic][i] = cos(unitk[ic]*x[i][ic]); + sn[1][ic][i] = sin(unitk[ic]*x[i][ic]); + cs[-1][ic][i] = cs[1][ic][i]; + sn[-1][ic][i] = -sn[1][ic][i]; + sfexp_rl[n][i] = cs[1][ic][i]; + sfexp_im[n][i] = sn[1][ic][i]; + } + n++; + } + } + + for (m = 2; m <= kmax; m++) { + for (ic = 0; ic < 3; ic++) { + sqk = m*unitk[ic] * m*unitk[ic]; + if (sqk <= gsqmx) { + for (i = 0; i < nlocal; i++) { + cs[m][ic][i] = cs[m-1][ic][i]*cs[1][ic][i] - + sn[m-1][ic][i]*sn[1][ic][i]; + sn[m][ic][i] = sn[m-1][ic][i]*cs[1][ic][i] + + cs[m-1][ic][i]*sn[1][ic][i]; + cs[-m][ic][i] = cs[m][ic][i]; + sn[-m][ic][i] = -sn[m][ic][i]; + sfexp_rl[n][i] = cs[m][ic][i]; + sfexp_im[n][i] = sn[m][ic][i]; + } + n++; + } + } + } + + // 1 = (k,l,0), 2 = (k,-l,0) + + for (k = 1; k <= kxmax; k++) { + for (l = 1; l <= kymax; l++) { + sqk = (k*unitk[0] * k*unitk[0]) + (l*unitk[1] * l*unitk[1]); + if (sqk <= gsqmx) { + for (i = 0; i < nlocal; i++) { + sfexp_rl[n][i] = (cs[k][0][i]*cs[l][1][i] - sn[k][0][i]*sn[l][1][i]); + sfexp_im[n][i] = (sn[k][0][i]*cs[l][1][i] + cs[k][0][i]*sn[l][1][i]); + } + n++; + for (i = 0; i < nlocal; i++) { + sfexp_rl[n][i] = (cs[k][0][i]*cs[l][1][i] + sn[k][0][i]*sn[l][1][i]); + sfexp_im[n][i] = (sn[k][0][i]*cs[l][1][i] - cs[k][0][i]*sn[l][1][i]); + } + n++; + } + } + } + + // 1 = (0,l,m), 2 = (0,l,-m) + + for (l = 1; l <= kymax; l++) { + for (m = 1; m <= kzmax; m++) { + sqk = (l*unitk[1] * l*unitk[1]) + (m*unitk[2] * m*unitk[2]); + if (sqk <= gsqmx) { + for (i = 0; i < nlocal; i++) { + sfexp_rl[n][i] = (cs[l][1][i]*cs[m][2][i] - sn[l][1][i]*sn[m][2][i]); + sfexp_im[n][i] = (sn[l][1][i]*cs[m][2][i] + cs[l][1][i]*sn[m][2][i]); + } + n++; + for (i = 0; i < nlocal; i++) { + sfexp_rl[n][i] = (cs[l][1][i]*cs[m][2][i] + sn[l][1][i]*sn[m][2][i]); + sfexp_im[n][i] = (sn[l][1][i]*cs[m][2][i] - cs[l][1][i]*sn[m][2][i]); + } + n++; + } + } + } + + // 1 = (k,0,m), 2 = (k,0,-m) + + for (k = 1; k <= kxmax; k++) { + for (m = 1; m <= kzmax; m++) { + sqk = (k*unitk[0] * k*unitk[0]) + (m*unitk[2] * m*unitk[2]); + if (sqk <= gsqmx) { + for (i = 0; i < nlocal; i++) { + sfexp_rl[n][i] = (cs[k][0][i]*cs[m][2][i] - sn[k][0][i]*sn[m][2][i]); + sfexp_im[n][i] = (sn[k][0][i]*cs[m][2][i] + cs[k][0][i]*sn[m][2][i]); + } + n++; + for (i = 0; i < nlocal; i++) { + sfexp_rl[n][i] = (cs[k][0][i]*cs[m][2][i] + sn[k][0][i]*sn[m][2][i]); + sfexp_im[n][i] = (sn[k][0][i]*cs[m][2][i] - cs[k][0][i]*sn[m][2][i]); + } + n++; + } + } + } + + // 1 = (k,l,m), 2 = (k,-l,m), 3 = (k,l,-m), 4 = (k,-l,-m) + + for (k = 1; k <= kxmax; k++) { + for (l = 1; l <= kymax; l++) { + for (m = 1; m <= kzmax; m++) { + sqk = (k*unitk[0] * k*unitk[0]) + (l*unitk[1] * l*unitk[1]) + + (m*unitk[2] * m*unitk[2]); + if (sqk <= gsqmx) { + for (i = 0; i < nlocal; i++) { + clpm = cs[l][1][i]*cs[m][2][i] - sn[l][1][i]*sn[m][2][i]; + slpm = sn[l][1][i]*cs[m][2][i] + cs[l][1][i]*sn[m][2][i]; + sfexp_rl[n][i] = (cs[k][0][i]*clpm - sn[k][0][i]*slpm); + sfexp_im[n][i] = (sn[k][0][i]*clpm + cs[k][0][i]*slpm); + } + n++; + for (i = 0; i < nlocal; i++) { + clpm = cs[l][1][i]*cs[m][2][i] + sn[l][1][i]*sn[m][2][i]; + slpm = -sn[l][1][i]*cs[m][2][i] + cs[l][1][i]*sn[m][2][i]; + sfexp_rl[n][i] = (cs[k][0][i]*clpm - sn[k][0][i]*slpm); + sfexp_im[n][i] = (sn[k][0][i]*clpm + cs[k][0][i]*slpm); + } + n++; + for (i = 0; i < nlocal; i++) { + clpm = cs[l][1][i]*cs[m][2][i] + sn[l][1][i]*sn[m][2][i]; + slpm = sn[l][1][i]*cs[m][2][i] - cs[l][1][i]*sn[m][2][i]; + sfexp_rl[n][i] = (cs[k][0][i]*clpm - sn[k][0][i]*slpm); + sfexp_im[n][i] = (sn[k][0][i]*clpm + cs[k][0][i]*slpm); + } + n++; + for (i = 0; i < nlocal; i++) { + clpm = cs[l][1][i]*cs[m][2][i] - sn[l][1][i]*sn[m][2][i]; + slpm = -sn[l][1][i]*cs[m][2][i] - cs[l][1][i]*sn[m][2][i]; + sfexp_rl[n][i] = (cs[k][0][i]*clpm - sn[k][0][i]*slpm); + sfexp_im[n][i] = (sn[k][0][i]*clpm + cs[k][0][i]*slpm); + } + n++; + } + } + } + } +} + +// Generate K-space grid +void PairNNP::kspace_pbc(double rcut) +{ + + double proja = fabs(unitk[0]); + double projb = fabs(unitk[1]); + double projc = fabs(unitk[2]); + kxmax = 0; + kymax = 0; + kzmax = 0; + while (kxmax * proja <= rcut) kxmax++; + while (kymax * projb <= rcut) kymax++; + while (kzmax * projc <= rcut) kzmax++; + + return; +} + +//TODO: check, this was the original subroutine in LAMMPS that sets the K-space grid +double PairNNP::kspace_rms(int km, double prd, bigint natoms, double q2) +{ + + /*if (natoms == 0) natoms = 1; // avoid division by zero + double value = 2.0*q2*g_ewald/prd * + sqrt(1.0/(M_PI*km*natoms)) * + exp(-M_PI*M_PI*km*km/(g_ewald*g_ewald*prd*prd)); + + return value; + */ + +} diff --git a/src/interface/LAMMPS/pair_nnp.h b/src/interface/LAMMPS/pair_nnp.h index 9cd757580b..b0482bb622 100644 --- a/src/interface/LAMMPS/pair_nnp.h +++ b/src/interface/LAMMPS/pair_nnp.h @@ -50,7 +50,9 @@ class PairNNP : public Pair { double *dEdQ,*forceLambda; double **dChidxyz,**pEelecpr; - bool isPeriodic; + double overallCutoff; + + bool periodic; bool showew; bool resetew; int showewsum; @@ -67,6 +69,8 @@ class PairNNP : public Pair { virtual void allocate(); void transferNeighborList(); + void isPeriodic(); + double getOverallCutoffRadius(double, int natoms = 0); void transferCharges(); void handleExtrapolationWarnings(); @@ -86,16 +90,45 @@ class PairNNP : public Pair { static void forceLambda_df_wrap(const gsl_vector*, void*, gsl_vector*); static void forceLambda_fdf_wrap(const gsl_vector*, void*, double*, gsl_vector*); - // Electrostatics - void calculateForceLambda(); - void calculateElecDerivatives(double*); - void calculateElecForceTerm(double**); - void initializeChi(); + double gsqmx,volume; + double unitk[3]; + double q2,g_ewald; + double ewaldPrecision; // 'accuracy' in LAMMPS + double ewaldEta; // '1/g_ewald' in LAMMPS + double recip_cut,real_cut; + double E_elec; + + int *kxvecs,*kyvecs,*kzvecs; + int kxmax_orig,kymax_orig,kzmax_orig,kmax_created; + int kxmax,kymax,kzmax,kmax,kmax3d; + int kcount; + int nmax; + double *kcoeff; + double **eg,**vg; // forces and virial + double **ek; // forces ? + double **sfexp_rl,**sfexp_im; + double **sfexp_rl_all,*sfexp_im_all; // structure factors after communications ? + double ***cs,***sn; // cosine and sine grid, TODO: should we change this ? - double *screenInfo; // info array - double screen_f(double); - double screen_df(double); + void calculateForceLambda(); + void calculateElecDerivatives(double*,double**); + void calculateElecForce(double**); + void reinitialize_dChidxyz(); + + void kspace_setup(); + void kspace_coeffs(); + void kspace_sfexp(); + void kspace_pbc(double); + double kspace_rms(int, double, bigint, double); + + void allocate_kspace(); + void deallocate_kspace(); + + // Screening + double *screening_info; + double screening_f(double); + double screening_df(double); }; diff --git a/src/libnnp/Mode.cpp b/src/libnnp/Mode.cpp index 8560d9a64c..26bd26e65d 100644 --- a/src/libnnp/Mode.cpp +++ b/src/libnnp/Mode.cpp @@ -1797,7 +1797,6 @@ void Mode::calculateForces(Structure& structure) const dEelecdQ.setZero(); for (size_t i = 0; i < s.numAtoms; ++i) { Atom const &ai = s.atoms.at(i); - //cout << ai.dEelecdQ << '\t' << ai.dEdG.back() << '\n'; dEdQ(i) = ai.dEelecdQ + ai.dEdG.back(); dEelecdQ(i) = ai.dEelecdQ; } @@ -1848,9 +1847,7 @@ void Mode::calculateForces(Structure& structure) const #endif } } - - //ai.f -= lambdaTotal(j) * (ai.dAdrQ[j] + dChidr); - ai.f -= (ai.dAdrQ[j] + dChidr); + ai.f -= lambdaTotal(j) * (ai.dAdrQ[j] + dChidr); ai.fElec -= lambdaElec(j) * (ai.dAdrQ[j] + dChidr); } cout << "Elec : " << '\t' << ai.f[0] << '\t' << ai.f[1] << '\t' << ai.f[2] << '\n'; diff --git a/src/libnnp/Mode.h b/src/libnnp/Mode.h index 44c1b2b5db..6c527df133 100644 --- a/src/libnnp/Mode.h +++ b/src/libnnp/Mode.h @@ -474,6 +474,12 @@ class Mode * @return Length unit conversion factor. */ double getConvLength() const; + /** Getter for Mode::ewaldPrecision. + * + * @return Ewald precision in 4G-HDNNPs. + * + */ + double getEwaldPrecision() const; /** Getter for Mode::maxCutoffRadius. * * @return Maximum cutoff radius of all symmetry functions. @@ -647,6 +653,11 @@ inline double Mode::getMaxCutoffRadius() const return maxCutoffRadius; } +inline double Mode::getEwaldPrecision() const +{ + return ewaldPrecision; +} + inline std::size_t Mode::getNumElements() const { return numElements; diff --git a/src/libnnp/Prediction.cpp b/src/libnnp/Prediction.cpp index fe84798def..251532f43e 100644 --- a/src/libnnp/Prediction.cpp +++ b/src/libnnp/Prediction.cpp @@ -69,11 +69,12 @@ void Prediction::predict() // TODO: Is this the right case distinction? if (nnpType == NNPType::HDNNP_4G) { - maxCutoffRadiusOverall = structure.getMaxCutoffRadiusOverall( - ewaldPrecision, - screeningFunction.getOuter(), - maxCutoffRadius); + //maxCutoffRadiusOverall = structure.getMaxCutoffRadiusOverall( + //ewaldPrecision, + //screeningFunction.getOuter(), + //maxCutoffRadius); } + maxCutoffRadiusOverall = 8.01; // fixing cutoff for testing at the moment // TODO: For the moment sort neighbors only for 4G-HDNNPs (breaks some // CI tests because of small numeric changes). structure.calculateNeighborList(maxCutoffRadiusOverall, diff --git a/src/libnnp/Structure.cpp b/src/libnnp/Structure.cpp index 5503c2f621..e0073dce4e 100644 --- a/src/libnnp/Structure.cpp +++ b/src/libnnp/Structure.cpp @@ -272,7 +272,6 @@ void Structure::calculateNeighborList( if (isPeriodic) { calculatePbcCopies(cutoffRadius, pbc); - // Use square of cutoffRadius (faster). cutoffRadius *= cutoffRadius; @@ -729,13 +728,12 @@ void Structure::calculateDAdrQ( / gammaSqrt2(ei,ej)) - 1 / rij * (erfc(rij/sqrt2eta) - erfc(rij/gammaSqrt2(ei,ej)))); // Make use of symmetry: dA_{ij}/dr_i = dA_{ji}/dr_i - // = -dA_{ji}/dr_j = -dA_{ij}/dr_j + // = -dA_{ji}/dr_j = -dA_{ij}/dr_j ai.dAdrQ[i] += dAijdri * Qj; aj.dAdrQ[j] -= dAijdri * Qi; ai.dAdrQ[j] += dAijdri * Qi; aj.dAdrQ[i] -= dAijdri * Qj; } - // reciprocal part for (size_t j = i+1; j < numAtoms; ++j) { @@ -810,6 +808,7 @@ void Structure::calculateElectrostaticEnergyDerivatives( if (i != j) ai.dEelecdQ += Qj * A(i,j); else if (isPeriodic) { + // TODO: should this part moved below ? ai.dEelecdQ += Qi * (A(i,i) - hardness(ei) - 1 / sigmaSqrtPi(ei)); } @@ -832,7 +831,7 @@ void Structure::calculateElectrostaticEnergyDerivatives( double fsRij = fs.f(rij); // corrections due to screening - Vec3D Tij = Qi * Qj * ajN.dr / pow(rij,2) + Vec3D Tij = Qi * Qj * ajN.dr / pow(rij,2) * (2 / (sqrt(M_PI) * gammaSqrt2(ei,ej)) * exp(- pow(rij / gammaSqrt2(ei,ej),2)) * (fsRij - 1) + erfRij * fs.df(rij) - erfRij @@ -860,7 +859,7 @@ void Structure::calculateElectrostaticEnergyDerivatives( double fsRij = fs.f(rij); // corrections due to screening - Vec3D Tij = Qi * Qj * (ai.r - aj.r) / pow(rij,2) + Vec3D Tij = Qi * Qj *(ai.r - aj.r) / pow(rij,2) * (2 / (sqrt(M_PI) * gammaSqrt2(ei,ej)) * exp(- pow(rij / gammaSqrt2(ei,ej),2)) * (fsRij - 1) + erfRij * fs.df(rij) - erfRij diff --git a/src/libnnp/version.h b/src/libnnp/version.h index 94036fe64b..96ac5c66f8 100644 --- a/src/libnnp/version.h +++ b/src/libnnp/version.h @@ -18,8 +18,8 @@ #define VERSION_H #define NNP_VERSION "v2.1.1" -#define NNP_GIT_VERSION "v2.1.1-50-gb99866c" -#define NNP_GIT_REV "b99866cf0f8eee81e404361a14d8e6f1e5c88d4f" -#define NNP_GIT_BRANCH "4G-HDNNP-prediction" +#define NNP_GIT_VERSION "" +#define NNP_GIT_REV "" +#define NNP_GIT_BRANCH "" #endif diff --git a/src/libnnpif/LAMMPS/InterfaceLammps.cpp b/src/libnnpif/LAMMPS/InterfaceLammps.cpp index 76ef7c6f8a..471bf78d12 100644 --- a/src/libnnpif/LAMMPS/InterfaceLammps.cpp +++ b/src/libnnpif/LAMMPS/InterfaceLammps.cpp @@ -373,14 +373,6 @@ double InterfaceLammps::getEnergy() const return structure.energy / cfenergy; } -void InterfaceLammps::getScreeningInfo(double* const& screenInfo) const -{ - screenInfo[0] = (double) screeningFunction.getCoreFunctionType(); //TODO: this should be changed - screenInfo[1] = screeningFunction.getInner(); - screenInfo[2] = screeningFunction.getOuter(); - screenInfo[3] = 1.0 / (screenInfo[2] - screenInfo[1]); // scale -} - double InterfaceLammps::getAtomicEnergy(int index) const { Atom const& a = structure.atoms.at(index); @@ -403,7 +395,6 @@ void InterfaceLammps::getQEqParams(double* const& atomChi, double* const& atomJ, atomSigma[ia] = elements.at(ea).getQsigma(); } qRef = structure.chargeRef; - } void InterfaceLammps::getdEdQ(double* const& dEtotdQ) const @@ -413,7 +404,6 @@ void InterfaceLammps::getdEdQ(double* const& dEtotdQ) const { ai = &(structure.atoms.at(i)); size_t const ia = ai->index; - //std::cout << dEtotdQ[ia] << '\t' << ai->dEdG.back() << '\n'; dEtotdQ[ia] += ai->dEdG.back(); } } @@ -459,24 +449,29 @@ void InterfaceLammps::getdChidxyz(int ind, double *const *const &dChidxyz) const } } - void InterfaceLammps::addCharge(int index, double Q) { Atom& a = structure.atoms.at(index); a.charge = Q; } +void InterfaceLammps::getScreeningInfo(double* const& screenInfo) const +{ + screenInfo[0] = (double) screeningFunction.getCoreFunctionType(); //TODO: this does not work atm + screenInfo[1] = screeningFunction.getInner(); + screenInfo[2] = screeningFunction.getOuter(); + screenInfo[3] = 1.0 / (screenInfo[2] - screenInfo[1]); // scale +} + void InterfaceLammps::setElecDone() { if (isElecDone) isElecDone = false; } -void InterfaceLammps::getForces(double* const* const& atomF) const -{ +void InterfaceLammps::getForces(double* const* const& atomF) const { double const cfforce = cflength / cfenergy; double convForce = 1.0; - if (normalize) - { + if (normalize) { convForce = convLength / convEnergy; } @@ -484,56 +479,53 @@ void InterfaceLammps::getForces(double* const* const& atomF) const // derivatives are saved in the dEdG arrays of atoms and dGdr arrays of // atoms and their neighbors. These are now summed up to the force // contributions of local and ghost atoms. - Atom const* a = NULL; + Atom const *a = NULL; - for (size_t i = 0; i < structure.atoms.size(); ++i) - { + for (size_t i = 0; i < structure.atoms.size(); ++i) { // Set pointer to atom. a = &(structure.atoms.at(i)); #ifndef NNP_FULL_SFD_MEMORY - vector > const& tableFull - = elements.at(a->element).getSymmetryFunctionTable(); + vector > const &tableFull + = elements.at(a->element).getSymmetryFunctionTable(); #endif // Loop over all neighbor atoms. Some are local, some are ghost atoms. for (vector::const_iterator n = a->neighbors.begin(); - n != a->neighbors.end(); ++n) - { + n != a->neighbors.end(); ++n) { // Temporarily save the neighbor index. Note: this is the index for // the LAMMPS force array. size_t const in = n->index; + //std::cout << "Chi : " << a->chi << '\t' << "nei :" << n->index << '\n'; // Now loop over all symmetry functions and add force contributions // (local + ghost atoms). #ifndef NNP_FULL_SFD_MEMORY - vector const& table = tableFull.at(n->element); - for (size_t s = 0; s < n->dGdr.size(); ++s) - { + vector const &table = tableFull.at(n->element); + for (size_t s = 0; s < n->dGdr.size(); ++s) { double const dEdG = a->dEdG[table.at(s)] * cfforce * convForce; #else - for (size_t s = 0; s < a->numSymmetryFunctions; ++s) - { - double const dEdG = a->dEdG[s] * cfforce * convForce; + for (size_t s = 0; s < a->numSymmetryFunctions; ++s) + { + double const dEdG = a->dEdG[s] * cfforce * convForce; #endif - double const* const dGdr = n->dGdr[s].r; - atomF[in][0] -= dEdG * dGdr[0]; - atomF[in][1] -= dEdG * dGdr[1]; - atomF[in][2] -= dEdG * dGdr[2]; + double const *const dGdr = n->dGdr[s].r; + atomF[in][0] -= dEdG * dGdr[0]; + atomF[in][1] -= dEdG * dGdr[1]; + atomF[in][2] -= dEdG * dGdr[2]; + } } - } // Temporarily save the atom index. Note: this is the index for // the LAMMPS force array. size_t const ia = a->index; // Loop over all symmetry functions and add force contributions (local // atoms). - for (size_t s = 0; s < a->numSymmetryFunctions; ++s) - { + for (size_t s = 0; s < a->numSymmetryFunctions; ++s) { double const dEdG = a->dEdG[s] * cfforce * convForce; - double const* const dGdr = a->dGdr[s].r; + double const *const dGdr = a->dGdr[s].r; atomF[ia][0] -= dEdG * dGdr[0]; atomF[ia][1] -= dEdG * dGdr[1]; atomF[ia][2] -= dEdG * dGdr[2]; + } } - } return; } diff --git a/src/libnnpif/LAMMPS/InterfaceLammps.h b/src/libnnpif/LAMMPS/InterfaceLammps.h index 25c064d8e2..1cb76f2677 100644 --- a/src/libnnpif/LAMMPS/InterfaceLammps.h +++ b/src/libnnpif/LAMMPS/InterfaceLammps.h @@ -97,11 +97,6 @@ class InterfaceLammps : public Mode * @return Sum of local energy contributions. */ double getEnergy() const; - /** Read inner and outer radii for screening electrostatics. - * - * @param[in] vector containing inner radius, outer radius and scale value. - */ - void getScreeningInfo(double* const& rScreen) const; /** Return energy contribution of one atom. * * @param[in] index Atom index. @@ -149,10 +144,10 @@ class InterfaceLammps : public Mode /** Clear extrapolation warnings storage. */ void clearExtrapolationWarnings(); - /** TODO: Add missing comments later during clean-up + /** Read atomic charges from LAMMPS into n2p2 */ void addCharge(int index, double Q); - /** Transfer QEq arrays to LAMMPS + /** Write QEq arrays from n2p2 to LAMMPS * * @param[in] atomChi Electronegativities. * @param[in] atomJ Atomic hardness. @@ -161,18 +156,24 @@ class InterfaceLammps : public Mode */ void getQEqParams(double* const& atomChi, double* const& atomJ, double* const& atomSigma, double qRef) const; - /** Transfer necessary derivative arrays to LAMMPS + /** Write the derivative of total energy with respect to atomic charges + * from n2p2 into LAMMPS * * @param[in] dEtotdQ Derivative of the total energy w.r.t. atomic charge. */ void getdEdQ(double* const& dEtotdQ) const; - /** + /** Read screening function information from n2p2 into LAMMPS. + * + * @param[in] rScreen Array that contains screening radii. + */ + void getScreeningInfo(double* const& rScreen) const; + /** Transfer spatial derivatives of atomic electronegativities * - * @param ind + * @param ai * @param dChidxyz */ - void getdChidxyz(int ind, double* const* const& dChidxyz) const; - /** Set isElecDone true. + void getdChidxyz(int ai, double* const* const& dChidxyz) const; + /** Set isElecDone true after running the first NN in 4G-HDNNPs */ void setElecDone(); From a0411041f93eed45b833a27b591c2b1c0bfc73dd Mon Sep 17 00:00:00 2001 From: Emir Kocer Date: Wed, 23 Jun 2021 19:50:43 +0200 Subject: [PATCH 08/33] bugs fixed & cleaned up --- .../4G-examples/AlAuMgO/lammps-nnp/md.lmp | 2 +- .../carbon-chain/lammps-nnp/md.lmp | 1 - src/interface/LAMMPS/fix_nnp.cpp | 32 +- src/interface/LAMMPS/fix_nnp.h | 1 - src/interface/LAMMPS/pair_nnp.cpp | 442 +++++++++--------- src/interface/LAMMPS/pair_nnp.h | 19 +- src/libnnp/Mode.cpp | 9 - 7 files changed, 230 insertions(+), 276 deletions(-) diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/md.lmp b/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/md.lmp index 544e063dcb..d18e711400 100644 --- a/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/md.lmp +++ b/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/md.lmp @@ -9,7 +9,7 @@ clear # Configuration files variable cfgFile string "input.data" # Timesteps -variable numSteps equal 10000 +variable numSteps equal 0 variable dt equal 0.0005 # NN variable nnpCutoff equal 8.01 diff --git a/examples/interface-LAMMPS/carbon-chain/lammps-nnp/md.lmp b/examples/interface-LAMMPS/carbon-chain/lammps-nnp/md.lmp index bf8974e04c..ec1c4eebfa 100644 --- a/examples/interface-LAMMPS/carbon-chain/lammps-nnp/md.lmp +++ b/examples/interface-LAMMPS/carbon-chain/lammps-nnp/md.lmp @@ -39,7 +39,6 @@ pair_coeff * * ${nnpCutoff} fix 1 all nnp 1 1.0e-4 1.0e-4 1.0e-2 30 nnp - ############################################################################### # INTEGRATOR ############################################################################### diff --git a/src/interface/LAMMPS/fix_nnp.cpp b/src/interface/LAMMPS/fix_nnp.cpp index 8f0ee569c8..249194243c 100644 --- a/src/interface/LAMMPS/fix_nnp.cpp +++ b/src/interface/LAMMPS/fix_nnp.cpp @@ -52,12 +52,6 @@ FixNNP::FixNNP(LAMMPS *lmp, int narg, char **arg) : nevery = utils::inumeric(FLERR,arg[3],false,lmp); if (nevery <= 0) error->all(FLERR,"Illegal fix nnp command"); - /// User-defined minimization parameters - grad_tol = utils::numeric(FLERR,arg[4],false,lmp); //tolerance for gradient check - min_tol = utils::numeric(FLERR,arg[5],false,lmp); //tolerance - step = utils::numeric(FLERR,arg[6],false,lmp); //initial step size - maxit = utils::numeric(FLERR,arg[7],false,lmp); //maximum number of iterations - int len = strlen(arg[8]) + 1; pertype_option = new char[len]; strcpy(pertype_option,arg[8]); @@ -69,6 +63,12 @@ FixNNP::FixNNP(LAMMPS *lmp, int narg, char **arg) : nnp->sigma = NULL; nnp->screening_info = NULL; + // User-defined minimization parameters used in pair_nnp as well + nnp->grad_tol = utils::numeric(FLERR,arg[4],false,lmp); //tolerance for gradient check + nnp->min_tol = utils::numeric(FLERR,arg[5],false,lmp); //tolerance + nnp->step = utils::numeric(FLERR,arg[6],false,lmp); //initial nnp->step size + nnp->maxit = utils::inumeric(FLERR,arg[7],false,lmp); //maximum number of iterations + /* * * n = n_cap = 0; @@ -152,7 +152,6 @@ void FixNNP::init() } -// TODO: check this, it might be redundant in our case void FixNNP::pertype_parameters(char *arg) { if (strcmp(arg,"nnp") == 0) { @@ -245,7 +244,7 @@ void FixNNP::min_pre_force(int vflag) pre_force(vflag); } -// Main calculation routine, runs before pair->compute at each timestep +// Main calculation routine, runs before pair->compute at each timennp->step void FixNNP::pre_force(int /*vflag*/) { // Calculate atomic electronegativities \Chi_i @@ -265,7 +264,7 @@ void FixNNP::pre_force(int /*vflag*/) { /*double t_start, t_end; - if (update->ntimestep % nevery) return; + if (update->ntimennp->step % nevery) return; if (comm->me == 0) t_start = MPI_Wtime(); n = atom->nlocal; @@ -305,7 +304,6 @@ double FixNNP::QEq_f(const gsl_vector *v) double iiterm,ijterm; double sf_real,sf_im; - //xall = new double[nall]; //yall = new double[nall]; //zall = new double[nall]; @@ -535,7 +533,6 @@ void FixNNP::calculate_QEqCharges() int status; int i,j; int nsize; - int maxit; double *q = atom->q; double qsum_it; @@ -562,23 +559,18 @@ void FixNNP::calculate_QEqCharges() //T = gsl_multimin_fdfminimizer_conjugate_pr; // minimization algorithm T = gsl_multimin_fdfminimizer_vector_bfgs2; s = gsl_multimin_fdfminimizer_alloc(T, nsize); - gsl_multimin_fdfminimizer_set(s, &QEq_minimizer, Q, step, min_tol); // tol = 0 might be expensive ??? + gsl_multimin_fdfminimizer_set(s, &QEq_minimizer, Q, nnp->step, nnp->min_tol); // tol = 0 might be expensive ??? do { iter++; qsum_it = 0.0; gradsum = 0.0; - - /*std::cout << "iter : " << iter << '\n'; - std::cout << "E_qeq: " << s->f << '\n'; - std::cout << "-------------" << '\n';*/ - status = gsl_multimin_fdfminimizer_iterate(s); // Projection (enforcing constraints) // TODO: could this be done more efficiently ? for(i = 0; i < nsize; i++) { - qsum_it = qsum_it + gsl_vector_get(s->x, i); // total charge after the minimization step + qsum_it = qsum_it + gsl_vector_get(s->x, i); // total charge after the minimization nnp->step } for(i = 0; i < nsize; i++) { @@ -586,13 +578,13 @@ void FixNNP::calculate_QEqCharges() gsl_vector_set(s->x,i, qi - (qsum_it-qRef)/nsize); // charge projection } - status = gsl_multimin_test_gradient(s->gradient, grad_tol); // check for convergence + status = gsl_multimin_test_gradient(s->gradient, nnp->grad_tol); // check for convergence if (status == GSL_SUCCESS) printf ("Minimum charge distribution is found at iteration : %d\n", iter); } - while (status == GSL_CONTINUE && iter < maxit); + while (status == GSL_CONTINUE && iter < nnp->maxit); // Read charges into LAMMPS atom->q array before deallocating for (i = 0; i < nsize; i++) { diff --git a/src/interface/LAMMPS/fix_nnp.h b/src/interface/LAMMPS/fix_nnp.h index 3c46231069..4407e28dc2 100644 --- a/src/interface/LAMMPS/fix_nnp.h +++ b/src/interface/LAMMPS/fix_nnp.h @@ -55,7 +55,6 @@ namespace LAMMPS_NS { char *pertype_option; bool periodic; // true if periodic - double grad_tol,min_tol,step,maxit; // user-defined minimization parameters double qRef; // total reference charge of the system double *Q; diff --git a/src/interface/LAMMPS/pair_nnp.cpp b/src/interface/LAMMPS/pair_nnp.cpp index bcd061ad23..7028221ce2 100644 --- a/src/interface/LAMMPS/pair_nnp.cpp +++ b/src/interface/LAMMPS/pair_nnp.cpp @@ -56,8 +56,7 @@ void PairNNP::compute(int eflag, int vflag) if(eflag || vflag) ev_setup(eflag,vflag); else evflag = vflag_fdotr = eflag_global = eflag_atom = 0; - // TODO: cleanup - if (interface.getNnpType() == 2) //2G-HDNNPs + if (interface.getNnpType() == 2) //2G-HDNNPs // TODO: replace integers with types { // Set number of local atoms and add index and element. interface.setLocalAtoms(atom->nlocal,atom->tag,atom->type); @@ -80,32 +79,24 @@ void PairNNP::compute(int eflag, int vflag) { transferCharges(); - // run second NN for the short range contributions + // Run second set of NNs for the short range contributions interface.process(); - // get short-range forces of local and ghost atoms. + // Get short-range forces of local and ghost atoms. interface.getForces(atom->f); - // Calculates dEelecdQ vector and adds pEelecpr contribution to total force - //TODO: calculate fElec separately - calculateElecDerivatives(dEdQ,atom->f); + // Calculate dEelecdQ and add pEelecpr contribution to the total force vector + calculateElecDerivatives(dEdQ,atom->f); // TODO: calculate fElec separately ? - // Adds dEdG term from n2p2 + // Read dEdG array from n2p2 interface.getdEdQ(dEdQ); - // Calculates lambda vector that is necessary for force calculation using minimization - calculateForceLambda(); + // Calculate lambda vector that is necessary for optimized force calculation + calculateForceLambda(); // TODO: calculate lambdaElec separately ? - //TODO: add pEelecpr to f array + // Add electrostatic contributions and calculate final force vector calculateElecForce(atom->f); - for(int i=0; i < atom->nlocal; i++) - { - //std::cout << "Elec : " << '\t' << atom->f[i][0]<< '\t' << atom->f[i][1] << '\t' << atom->f[i][2] << '\n'; - //std::cout << "Pelec : " << '\t' << pEelecpr[i][0]<< '\t' << pEelecpr[i][1] << '\t' << pEelecpr[i][2] << '\n'; - //std::cout << dEdQ[i] << '\n'; - } - // Do all stuff related to extrapolation warnings. if(showew == true || showewsum > 0 || maxew >= 0) { handleExtrapolationWarnings(); @@ -114,7 +105,7 @@ void PairNNP::compute(int eflag, int vflag) } // Add energy contribution to total energy. if (eflag_global) - ev_tally(0,0,atom->nlocal,1,interface.getEnergy(),E_elec,0.0,0.0,0.0,0.0); + ev_tally(0,0,atom->nlocal,1,interface.getEnergy(),E_elec,0.0,0.0,0.0,0.0); //TODO: check if Eelec is added // Add atomic energy if requested (CAUTION: no physical meaning!). if (eflag_atom) @@ -378,24 +369,19 @@ void PairNNP::allocate() memory->create(cutsq,n+1,n+1,"pair:cutsq"); - //if(interface.getNnpType() == 4) ///TODO: this if does not work in this way, change initialize() + // TODO: add an if an initialize only for 4G + // Allocate and initialize 4g-related arrays + dEdQ = NULL; + forceLambda = NULL; + memory->create(dEdQ,natoms+1,"pair:dEdQ"); + memory->create(forceLambda,natoms+1,"pair:forceLambda"); + memory->create(dChidxyz,natoms+1,3,"pair:dChidxyz"); + for (int i = 0; i < natoms+1; i++) // TODO: do we need these initializations ? { - dEdQ = NULL; - forceLambda = NULL; - - memory->create(dEdQ,natoms+1,"pair:dEdQ"); - memory->create(pEelecpr,natoms+1,3,"pair:pEelecpr"); - memory->create(forceLambda,natoms+1,"pair:forceLambda"); - memory->create(dChidxyz,natoms+1,3,"pair:dChidxyz"); - for (int i = 0; i < natoms+1; i++) - { - forceLambda[i] = 0.0; - dEdQ[i] = 0.0; - for (int j = 0; j < 3; j++) - pEelecpr[i][j] = 0.0; - } + forceLambda[i] = 0.0; + dEdQ[i] = 0.0; } - + // Allocate and initialize k-space related arrays if periodic if (periodic) { allocate_kspace(); @@ -403,13 +389,14 @@ void PairNNP::allocate() kmax_created = 0; kxvecs = kyvecs = kzvecs = nullptr; kcoeff = nullptr; - //sfacrl = sfacim = sfacrl_all = sfacim_all = nullptr; + //sfacrl = sfacim = sfacrl_all = sfacim_all = nullptr; // these are from LAMMPS, might be needed cs = sn = nullptr; kcount = 0; } } +// TODO: check, j became jmap void PairNNP::transferNeighborList() { // Transfer neighbor list to NNP. @@ -419,7 +406,7 @@ void PairNNP::transferNeighborList() for (int jj = 0; jj < list->numneigh[i]; ++jj) { int j = list->firstneigh[i][jj]; j &= NEIGHMASK; - int jmap = atom->map(atom->tag[j]); //TODO:check me + int jmap = atom->map(atom->tag[j]); double dx = atom->x[i][0] - atom->x[j][0]; double dy = atom->x[i][1] - atom->x[j][1]; double dz = atom->x[i][2] - atom->x[j][2]; @@ -431,15 +418,6 @@ void PairNNP::transferNeighborList() } } -// TODO: is indexing correct ? -void PairNNP::transferCharges() -{ - // Transfer charges into n2p2 - for (int i = 0; i < atom->nlocal; ++i) { - interface.addCharge(i,atom->q[i]); - } -} - void PairNNP::handleExtrapolationWarnings() { // Get number of extrapolation warnings for local atoms. @@ -531,7 +509,15 @@ void PairNNP::handleExtrapolationWarnings() interface.clearExtrapolationWarnings(); } -//// forceLambda TODO: parallelization +// Write atomic charges into n2p2 +void PairNNP::transferCharges() +{ + for (int i = 0; i < atom->nlocal; ++i) { + interface.addCharge(i,atom->q[i]); + } +} + +// forceLambda function double PairNNP::forceLambda_f(const gsl_vector *v) { int i,j,jmap; @@ -619,11 +605,13 @@ double PairNNP::forceLambda_f(const gsl_vector *v) return E_lambda; } +// forceLambda function - wrapper double PairNNP::forceLambda_f_wrap(const gsl_vector *v, void *params) { return static_cast(params)->forceLambda_f(v); } +// forceLambda gradient void PairNNP::forceLambda_df(const gsl_vector *v, gsl_vector *dEdLambda) { int i,j,jmap; @@ -717,34 +705,35 @@ void PairNNP::forceLambda_df(const gsl_vector *v, gsl_vector *dEdLambda) } +// forceLambda gradient - wrapper void PairNNP::forceLambda_df_wrap(const gsl_vector *v, void *params, gsl_vector *df) { static_cast(params)->forceLambda_df(v, df); } +// forceLambda f*df void PairNNP::forceLambda_fdf(const gsl_vector *v, double *f, gsl_vector *df) { *f = forceLambda_f(v); forceLambda_df(v, df); } +// forceLambda f*df - wrapper void PairNNP::forceLambda_fdf_wrap(const gsl_vector *v, void *params, double *f, gsl_vector *df) { static_cast(params)->forceLambda_fdf(v, f, df); } +// Calculate forcelambda vector $\lambda_i$ that is required for optimized force calculation void PairNNP::calculateForceLambda() { size_t iter = 0; int i,j; - int nsize,maxit,status; + int nsize,status; double psum_it; double gradsum; double lambda_i; - double grad_tol,min_tol,step; - - // TODO: communication ? nsize = atom->natoms; gsl_vector *x; // charge vector in our case @@ -755,8 +744,7 @@ void PairNNP::calculateForceLambda() forceLambda_minimizer.fdf = &forceLambda_fdf_wrap; forceLambda_minimizer.params = this; - - // TODO:how should we initialize these ? + // TODO : check x = gsl_vector_alloc(nsize); for (i = 0; i < nsize; i++) { gsl_vector_set(x,i,forceLambda[i]); @@ -766,20 +754,11 @@ void PairNNP::calculateForceLambda() T = gsl_multimin_fdfminimizer_vector_bfgs2; s = gsl_multimin_fdfminimizer_alloc(T, nsize); - // Minimizer Params TODO: user-defined ? - grad_tol = 1e-5; - min_tol = 1e-5; - step = 1e-2; - maxit = 30; - gsl_multimin_fdfminimizer_set(s, &forceLambda_minimizer, x, step, min_tol); // tol = 0 might be expensive ??? do { iter++; psum_it = 0.0; - //std::cout << "iter : " << iter << '\n'; - //std::cout << "-------------" << '\n'; - status = gsl_multimin_fdfminimizer_iterate(s); // Projection @@ -794,7 +773,7 @@ void PairNNP::calculateForceLambda() status = gsl_multimin_test_gradient(s->gradient, grad_tol); if (status == GSL_SUCCESS) - printf ("Minimum found at iteration: %d\n",iter); + printf ("Minimum forceLambda is found at iteration: %d\n",iter); } while (status == GSL_CONTINUE && iter < maxit); @@ -807,6 +786,122 @@ void PairNNP::calculateForceLambda() gsl_vector_free(x); } +// Calculate $dEelec/dQ_i$ and add $\partial Eelec/\partial Q_i$ contribution to the total force vector +void PairNNP::calculateElecDerivatives(double *dEelecdQ, double **f) +{ + int i,j,jmap; + int nlocal = atom->nlocal; + int nall = atom->natoms; + int *tag = atom->tag; + + double **x = atom->x; + double *q = atom->q; + double qi,qj; + double dx,dy,dz; + double rij,rij2,erfrij; + double gams2; + double sij,tij; + double fsrij,dfsrij; // corrections due to screening + + // TODO: parallelization + for (i = 0; i < nlocal; i++) + { + double sigi2 = pow(sigma[i], 2); + qi = q[i]; + if (periodic) + { + double sqrt2eta = (sqrt(2.0) * ewaldEta); + double ksum = 0.0; + //TODO: do we need this loop? + for (j = 0; j < nall; j++) + { + double Aij = 0.0; + qj = q[j]; + if (i != j) + { + dx = x[i][0] - x[j][0]; + dy = x[i][1] - x[j][1]; + dz = x[i][2] - x[j][2]; + // Reciprocal part + for (int k = 0; k < kcount; k++) { + double kdr = dx*kxvecs[k]*unitk[0] + dy*kyvecs[k]*unitk[1] + + dz*kzvecs[k]*unitk[2]; + Aij += 2.0 * kcoeff[k] * cos(kdr); + } + dEelecdQ[i] += qj * Aij; + } + } + // Kspace term // TODO: could this be done in above loop ? + for (int k = 0; k < kcount; k++) + { + ksum += 2 * kcoeff[k]; + } + dEelecdQ[i] += qi * (ksum - 2 / (sqrt2eta * sqrt(M_PI))); + // Real term over neighbors + for (int jj = 0; jj < list->numneigh[i]; ++jj) { + j = list->firstneigh[i][jj]; + j &= NEIGHMASK; + jmap = atom->map(tag[j]); + qj = q[jmap]; + dx = x[i][0] - x[j][0]; + dy = x[i][1] - x[j][1]; + dz = x[i][2] - x[j][2]; + rij2 = SQR(dx) + SQR(dy) + SQR(dz); + rij = sqrt(rij2); + + //if (rij >= screening_info[2]) break; // TODO: check + + gams2 = sqrt(2.0 * (sigi2 + pow(sigma[jmap], 2))); + erfrij = erf(rij / gams2); + fsrij = screening_f(rij); + dfsrij = screening_df(rij); + + sij = erfrij * (fsrij - 1) / rij; + tij = (2 / (sqrt(M_PI)*gams2) * exp(- pow(rij / gams2,2)) * + (fsrij - 1) + erfrij*dfsrij - erfrij*(fsrij-1)/rij) / rij2; + double Aij = (erfc(rij / sqrt2eta) - erfc(rij / gams2)) / rij; + + dEelecdQ[i] += qj * (sij + Aij); + /*pEelecpr[i][0] += qi * qj * dx * tij; + pEelecpr[i][1] += qi * qj * dy * tij; + pEelecpr[i][2] += qi * qj * dz * tij;*/ + f[i][0] -= qi * qj * dx * tij; + f[i][1] -= qi * qj * dy * tij; + f[i][2] -= qi * qj * dz * tij; + } + }else + { + for (j = 0; j < nall; j++) + { + if (i != j) + { + dx = x[i][0] - x[j][0]; + dy = x[i][1] - x[j][1]; + dz = x[i][2] - x[j][2]; + qj = q[j]; + rij2 = SQR(dx) + SQR(dy) + SQR(dz); + rij = sqrt(rij2); + gams2 = sqrt(2.0 * (sigi2 + pow(sigma[j], 2))); + + erfrij = erf(rij / gams2); + fsrij = screening_f(rij); + dfsrij = screening_df(rij); + + sij = erfrij * (fsrij - 1) / rij; + tij = (2 / (sqrt(M_PI)*gams2) * exp(- pow(rij / gams2,2)) * + (fsrij - 1) + erfrij*dfsrij - erfrij*(fsrij-1)/rij) / rij2; + + dEelecdQ[i] += qj * ((erfrij/rij) + sij); + f[i][0] -= qi * qj * dx * tij; + f[i][1] -= qi * qj * dy * tij; + f[i][2] -= qi * qj * dz * tij; + } + } + } + } +} + +// Calculate electrostatic forces and add to atomic force vectors void PairNNP::calculateElecForce(double **f) { @@ -822,16 +917,16 @@ void PairNNP::calculateElecForce(double **f) double delr,gams2; double dx,dy,dz; - // TODO:parallelization.. + // TODO:parallelization for (i = 0; i < nlocal; i++) { qi = q[i]; + int ne = 0; double sigi2 = pow(sigma[i], 2); reinitialize_dChidxyz(); interface.getdChidxyz(i, dChidxyz); if (periodic) { double sqrt2eta = (sqrt(2.0) * ewaldEta); - for (j = 0; j < nall; j++) { double jt0 = 0; double jt1 = 0; @@ -883,7 +978,6 @@ void PairNNP::calculateElecForce(double **f) jt0 += dx * delr * qk; jt1 += dy * delr * qk; jt2 += dz * delr * qk; - } }else { @@ -907,27 +1001,35 @@ void PairNNP::calculateElecForce(double **f) jt1 += ksy * qi; jt2 += ksz * qi; /// Real Contribution - double rij2 = SQR(dx) + SQR(dy) + SQR(dz); - rij = sqrt(rij2); - if (rij < maxCutoffRadius) // check if atom j is a neighbor of i - { - gams2 = sqrt(2.0 * (sigi2 + pow(sigma[j], 2))); - delr = (2 / sqrt(M_PI) * (-exp(-pow(rij / sqrt2eta, 2)) - / sqrt2eta + exp(-pow(rij / gams2, 2)) / gams2) - - 1 / rij * (erfc(rij / sqrt2eta) - erfc(rij / gams2))) / rij2; - - jt0 += dx * delr * qi; - jt1 += dy * delr * qi; - jt2 += dz * delr * qi; + for (int jj = 0; jj < list->numneigh[j]; ++jj) { + k = list->firstneigh[j][jj]; // use k here as j was used above + k &= NEIGHMASK; + int jmap = atom->map(tag[k]); // local index of a global neighbor + if (jmap == i) + { + //qk = q[jmap]; // neighbor charge + dx = x[k][0] - x[j][0]; + dy = x[k][1] - x[j][1]; + dz = x[k][2] - x[j][2]; + double rij2 = SQR(dx) + SQR(dy) + SQR(dz); + rij = sqrt(rij2); + if (rij >= real_cut) break; + gams2 = sqrt(2.0 * (sigi2 + pow(sigma[j], 2))); + delr = (2 / sqrt(M_PI) * (-exp(-pow(rij / sqrt2eta, 2)) + / sqrt2eta + exp(-pow(rij / gams2, 2)) / gams2) + - 1 / rij * (erfc(rij / sqrt2eta) - erfc(rij / gams2)))/ rij2; + jt0 += dx * delr * qi; + jt1 += dy * delr * qi; + jt2 += dz * delr * qi; + } } - } - pEelecpr[i][0] += 0.5 * qj * jt0; - pEelecpr[i][1] += 0.5 * qj * jt1; - pEelecpr[i][2] += 0.5 * qj * jt2; - f[i][0] -= forceLambda[j] * (jt0 + dChidxyz[j][0]); - f[i][1] -= forceLambda[j] * (jt1 + dChidxyz[j][1]); - f[i][2] -= forceLambda[j] * (jt2 + dChidxyz[j][2]); + //pEelecpr[i][0] += 0.5 * qj * jt0; + //pEelecpr[i][1] += 0.5 * qj * jt1; + //pEelecpr[i][2] += 0.5 * qj * jt2; + f[i][0] -= (forceLambda[j] * (jt0 + dChidxyz[j][0]) + 0.5 * qj * jt0); + f[i][1] -= (forceLambda[j] * (jt1 + dChidxyz[j][1]) + 0.5 * qj * jt1); + f[i][2] -= (forceLambda[j] * (jt2 + dChidxyz[j][2]) + 0.5 * qj * jt2); } }else { @@ -959,7 +1061,6 @@ void PairNNP::calculateElecForce(double **f) jt2 += (dz/rij2) * delr * qk; } } - }else { dx = x[i][0] - x[j][0]; @@ -975,143 +1076,15 @@ void PairNNP::calculateElecForce(double **f) jt1 = (dy/rij2) * delr * qi; jt2 = (dz/rij2) * delr * qi; } - pEelecpr[i][0] += 0.5 * qj * jt0; - pEelecpr[i][1] += 0.5 * qj * jt1; - pEelecpr[i][2] += 0.5 * qj * jt2; - f[i][0] -= forceLambda[j] * (jt0 + dChidxyz[j][0]); - f[i][1] -= forceLambda[j] * (jt1 + dChidxyz[j][1]); - f[i][2] -= forceLambda[j] * (jt2 + dChidxyz[j][2]); + f[i][0] -= (forceLambda[j] * (jt0 + dChidxyz[j][0]) + 0.5 * qj * jt0); + f[i][1] -= (forceLambda[j] * (jt1 + dChidxyz[j][1]) + 0.5 * qj * jt1); + f[i][2] -= (forceLambda[j] * (jt2 + dChidxyz[j][2]) + 0.5 * qj * jt2); } } } } -//// Electrostatic Force -//TODO: add pEelecpr contribution directly to the force vector ? -void PairNNP::calculateElecDerivatives(double *dEelecdQ, double **f) -{ - - int i,j,jmap; - int nlocal = atom->nlocal; - int nall = atom->natoms; - int *tag = atom->tag; - - double **x = atom->x; - double *q = atom->q; - double qi,qj; - double dx,dy,dz; - double rij,rij2,erfrij; - double gams2; - double sij,tij; - double fsrij,dfsrij; // corrections due to screening - - - // TODO: parallelization - for (i = 0; i < nlocal; i++) - { - double sigi2 = pow(sigma[i], 2); - qi = q[i]; - if (periodic) - { - double sqrt2eta = (sqrt(2.0) * ewaldEta); - double ksum = 0.0; - //TODO: do we need this loop? - for (j = 0; j < nall; j++) - { - double Aij = 0.0; - qj = q[j]; - if (i != j) - { - dx = x[i][0] - x[j][0]; - dy = x[i][1] - x[j][1]; - dz = x[i][2] - x[j][2]; - // reciprocal part - for (int k = 0; k < kcount; k++) { - double kdr = dx*kxvecs[k]*unitk[0] + dy*kyvecs[k]*unitk[1] - + dz*kzvecs[k]*unitk[2]; - Aij += 2.0 * kcoeff[k] * cos(kdr); - } - dEelecdQ[i] += qj * Aij; - } - } - /// Kspace term - for (int k = 0; k < kcount; k++) - { - ksum += 2 * kcoeff[k]; // TODO: could this be stored before ? - } - dEelecdQ[i] += qi * (ksum - 2 / (sqrt2eta * sqrt(M_PI))); - /// Neighbor term TODO: could this loop be combined with above j-loop ? - for (int jj = 0; jj < list->numneigh[i]; ++jj) { - j = list->firstneigh[i][jj]; - j &= NEIGHMASK; - jmap = atom->map(tag[j]); - qj = q[jmap]; - dx = x[i][0] - x[j][0]; - dy = x[i][1] - x[j][1]; - dz = x[i][2] - x[j][2]; - rij2 = SQR(dx) + SQR(dy) + SQR(dz); - rij = sqrt(rij2); - - //if (rij >= screening_info[2]) break; // TODO: check - - gams2 = sqrt(2.0 * (sigi2 + pow(sigma[jmap], 2))); - erfrij = erf(rij / gams2); - fsrij = screening_f(rij); - dfsrij = screening_df(rij); - - sij = erfrij * (fsrij - 1) / rij; - tij = (2 / (sqrt(M_PI)*gams2) * exp(- pow(rij / gams2,2)) * - (fsrij - 1) + erfrij*dfsrij - erfrij*(fsrij-1)/rij) / rij2; - - double Aij = (erfc(rij / sqrt2eta) - erfc(rij / gams2)) / rij; - - dEelecdQ[i] += qj * (sij + Aij); - - pEelecpr[i][0] += qi * qj * dx * tij; - pEelecpr[i][1] += qi * qj * dy * tij; - pEelecpr[i][2] += qi * qj * dz * tij; - //f[i][0] -= qi * qj * dx * tij; - //f[i][1] -= qi * qj * dy * tij; - //f[i][2] -= qi * qj * dz * tij; - } - }else - { - for (j = 0; j < nall; j++) - { - // Diagonal terms contain self-interaction - if (i != j) - { - dx = x[i][0] - x[j][0]; - dy = x[i][1] - x[j][1]; - dz = x[i][2] - x[j][2]; - qj = q[j]; - rij2 = SQR(dx) + SQR(dy) + SQR(dz); - rij = sqrt(rij2); - gams2 = sqrt(2.0 * (sigi2 + pow(sigma[j], 2))); - - erfrij = erf(rij / gams2); - fsrij = screening_f(rij); - dfsrij = screening_df(rij); - - sij = erfrij * (fsrij - 1) / rij; - tij = (2 / (sqrt(M_PI)*gams2) * exp(- pow(rij / gams2,2)) * - (fsrij - 1) + erfrij*dfsrij - erfrij*(fsrij-1)/rij) / rij2; - - dEelecdQ[i] += qj * ((erfrij/rij) + sij); - - pEelecpr[i][0] += qi * qj * dx * tij; - pEelecpr[i][1] += qi * qj * dy * tij; - pEelecpr[i][2] += qi * qj * dz * tij; - //f[i][0] -= qi * qj * dx * tij; - //f[i][1] -= qi * qj * dy * tij; - //f[i][2] -= qi * qj * dz * tij; - } - } - } - } -} - -// Re-initialize dChidxyz array +// Re-initialize $\partial \Chi/\partial x_i$ array (derivatives of electronegativities w.r.t. positions) // TODO: check, do we really need this ? void PairNNP::reinitialize_dChidxyz() { @@ -1120,10 +1093,12 @@ void PairNNP::reinitialize_dChidxyz() dChidxyz[i][j] = 0.0; } +// Calculate screening function // TODO : add other function types double PairNNP::screening_f(double r) { double x; + if (r >= screening_info[2]) return 1.0; else if (r <= screening_info[1]) return 0.0; else @@ -1131,11 +1106,12 @@ double PairNNP::screening_f(double r) x = (r-screening_info[1])*screening_info[3]; return 1.0 - 0.5*(cos(M_PI*x)+1); } - } +// Calculate derivative of the screening function // TODO : add other function types double PairNNP::screening_df(double r) { + double x; if (r >= screening_info[2] || r <= screening_info[1]) return 0.0; @@ -1145,13 +1121,15 @@ double PairNNP::screening_df(double r) { } } +// Check for periodicity void PairNNP::isPeriodic() { if (domain->nonperiodic == 0) periodic = true; else periodic = false; } -// TODO: do we need this ? +// Calculate overall cutoff radius for 4G-neighlist +// TODO: not implemented yet double PairNNP::getOverallCutoffRadius(double sfCutoff, int numAtoms) { double xprd = domain->xprd; @@ -1161,7 +1139,7 @@ double PairNNP::getOverallCutoffRadius(double sfCutoff, int numAtoms) double volume = xprd * yprd * zprd; double eta = 1.0 / sqrt(2.0 * M_PI); - double precision = interface.getEwaldPrecision(); //TODO: remove this from fix_nnp + double precision = interface.getEwaldPrecision(); //TODO: remove this from fix_nnp? // Regular Ewald eta. if (numAtoms != 0) eta *= pow(volume * volume / numAtoms, 1.0 / 6.0); @@ -1175,8 +1153,7 @@ double PairNNP::getOverallCutoffRadius(double sfCutoff, int numAtoms) } -//// K-SPACE -// Allocate Kspace arrays +// Allocate k-space arrays void PairNNP::allocate_kspace() { int nloc = atom->nlocal; @@ -1196,7 +1173,7 @@ void PairNNP::allocate_kspace() //sfacim_all = new double[kmax3d]; } -// Deallocate Kspace arrays +// Deallocate k-space arrays void PairNNP::deallocate_kspace() { memory->destroy(kxvecs); @@ -1213,11 +1190,13 @@ void PairNNP::deallocate_kspace() //delete [] sfacim_all; } -// TODO: 'called initially and whenever the volume is changed' ? +// Setup k-space grid and run necessary subroutines void PairNNP::kspace_setup() { allocate_kspace(); deallocate_kspace(); + // TODO: 'called initially and whenever the volume is changed' ? from LAMMPS version + int natoms = atom->natoms; // volume-dependent factors @@ -1270,7 +1249,7 @@ void PairNNP::kspace_setup() { deallocate_kspace(); allocate_kspace(); - //TODO: if size has grown ??? + //TODO: if size has grown ? if (kmax > kmax_old) { //memory->destroy(ek); memory->destroy3d_offset(cs, -kmax_created); @@ -1282,15 +1261,12 @@ void PairNNP::kspace_setup() { kmax_created = kmax; } - // calculate k-space coeff kspace_coeffs(); - - // calculate exponential terms in structure factors kspace_sfexp(); } -// Calculate K-space coefficients -//TODO: add vg and eg arrays if necessary +// Calculate k-space coefficients +//TODO: add vg and eg arrays if necessary (virial ?) void PairNNP::kspace_coeffs() { int k,l,m; @@ -1430,7 +1406,7 @@ void PairNNP::kspace_coeffs() } -// Calculate K-space structure factors +// Calculate k-space structure factor void PairNNP::kspace_sfexp() { int i,k,l,m,n,ic; @@ -1581,7 +1557,7 @@ void PairNNP::kspace_sfexp() } } -// Generate K-space grid +// Generate k-space grid void PairNNP::kspace_pbc(double rcut) { diff --git a/src/interface/LAMMPS/pair_nnp.h b/src/interface/LAMMPS/pair_nnp.h index b0482bb622..9f564efb50 100644 --- a/src/interface/LAMMPS/pair_nnp.h +++ b/src/interface/LAMMPS/pair_nnp.h @@ -42,16 +42,6 @@ class PairNNP : public Pair { class FixNNP *fix_nnp; - // QEq arrays - double *chi,*hardness,*sigma; - - double eElec; // electrostatic contribution to total energy (calculated in fix_nnp.cpp - - double *dEdQ,*forceLambda; - double **dChidxyz,**pEelecpr; - - double overallCutoff; - bool periodic; bool showew; bool resetew; @@ -67,10 +57,17 @@ class PairNNP : public Pair { class NeighList *list; nnp::InterfaceLammps interface; + double *chi,*hardness,*sigma; // QEq arrays + double eElec; // electrostatic contribution to total energy (calculated in fix_nnp.cpp + double *dEdQ,*forceLambda,**dChidxyz; + double overallCutoff; // TODO + double grad_tol,min_tol,step; // user-defined minimization parameters + int maxit; + virtual void allocate(); void transferNeighborList(); void isPeriodic(); - double getOverallCutoffRadius(double, int natoms = 0); + double getOverallCutoffRadius(double, int natoms = 0); // TODO void transferCharges(); void handleExtrapolationWarnings(); diff --git a/src/libnnp/Mode.cpp b/src/libnnp/Mode.cpp index 26bd26e65d..5e680ea300 100644 --- a/src/libnnp/Mode.cpp +++ b/src/libnnp/Mode.cpp @@ -1785,10 +1785,8 @@ void Mode::calculateForces(Structure& structure) const } } } - cout << "Short : " << '\t' << ai->f[0] << '\t' << ai->f[1] << '\t' << ai->f[2] << '\n'; } - if (nnpType == NNPType::HDNNP_4G) { Structure &s = structure; VectorXd dEdQ(s.numAtoms + 1); @@ -1803,16 +1801,10 @@ void Mode::calculateForces(Structure& structure) const VectorXd const lambdaTotal = s.A.colPivHouseholderQr().solve(-dEdQ); VectorXd const lambdaElec = s.A.colPivHouseholderQr().solve(-dEelecdQ); - - for (size_t i = 0; i < s.numAtoms; ++i) { - //cout << lambdaTotal(i) << '\n'; - } - for (auto &ai : s.atoms) { ai.fElec = Vec3D{0, 0, 0}; ai.f -= ai.pEelecpr; - //cout << ai.pEelecpr[0] << '\t' << ai.pEelecpr[1] << '\t' << ai.pEelecpr[2] << '\n'; ai.fElec -= ai.pEelecpr; for (size_t j = 0; j < s.numAtoms; ++j) { @@ -1850,7 +1842,6 @@ void Mode::calculateForces(Structure& structure) const ai.f -= lambdaTotal(j) * (ai.dAdrQ[j] + dChidr); ai.fElec -= lambdaElec(j) * (ai.dAdrQ[j] + dChidr); } - cout << "Elec : " << '\t' << ai.f[0] << '\t' << ai.f[1] << '\t' << ai.f[2] << '\n'; } } return; From 2a23f3c1c22f39ccd382d9112ddc376edd242797 Mon Sep 17 00:00:00 2001 From: Emir Kocer Date: Wed, 11 Aug 2021 13:37:47 +0300 Subject: [PATCH 09/33] serial version is updated & bugs are fixed --- src/interface/LAMMPS/fix_nnp.cpp | 266 +++++++++++++++++------- src/interface/LAMMPS/fix_nnp.h | 10 + src/interface/LAMMPS/pair_nnp.cpp | 122 ++++++----- src/interface/LAMMPS/pair_nnp.h | 2 +- src/libnnp/Mode.cpp | 30 ++- src/libnnp/Prediction.cpp | 10 +- src/libnnpif/LAMMPS/InterfaceLammps.cpp | 26 ++- src/libnnpif/LAMMPS/InterfaceLammps.h | 2 +- 8 files changed, 309 insertions(+), 159 deletions(-) diff --git a/src/interface/LAMMPS/fix_nnp.cpp b/src/interface/LAMMPS/fix_nnp.cpp index 249194243c..aedda842eb 100644 --- a/src/interface/LAMMPS/fix_nnp.cpp +++ b/src/interface/LAMMPS/fix_nnp.cpp @@ -31,9 +31,11 @@ #include "memory.h" #include "error.h" #include "utils.h" +#include //time using namespace LAMMPS_NS; using namespace FixConst; +using namespace std::chrono; #define EV_TO_KCAL_PER_MOL 14.4 #define SQR(x) ((x)*(x)) @@ -60,15 +62,31 @@ FixNNP::FixNNP(LAMMPS *lmp, int narg, char **arg) : nnp = (PairNNP *) force->pair_match("^nnp",0); nnp->chi = NULL; nnp->hardness = NULL; - nnp->sigma = NULL; + nnp->sigmaSqrtPi = NULL; + nnp->gammaSqrt2 = NULL; nnp->screening_info = NULL; // User-defined minimization parameters used in pair_nnp as well + // TODO: read only on proc 0 and then Bcast ? nnp->grad_tol = utils::numeric(FLERR,arg[4],false,lmp); //tolerance for gradient check nnp->min_tol = utils::numeric(FLERR,arg[5],false,lmp); //tolerance nnp->step = utils::numeric(FLERR,arg[6],false,lmp); //initial nnp->step size nnp->maxit = utils::inumeric(FLERR,arg[7],false,lmp); //maximum number of iterations + + // TODO: check these initializations and allocations + coords = xf = yf = zf = nullptr; + xbuf = nullptr; + int natoms = atom->natoms; + int nloc = atom->nlocal; + xbufsize = 3*natoms; + memory->create(coords,3*natoms,"fix_nnp:coords"); + memory->create(xbuf,xbufsize,"fix_nnp:buf"); + xf = &coords[0*natoms]; + yf = &coords[1*natoms]; + zf = &coords[2*natoms]; + ntotal = 0; + /* * * n = n_cap = 0; @@ -101,13 +119,14 @@ FixNNP::~FixNNP() //memory->destroy(Q_hist); memory->destroy(nnp->chi); memory->destroy(nnp->hardness); - memory->destroy(nnp->sigma); - - //if(periodic) - { - //deallocate_kspace(); - } + memory->destroy(nnp->sigmaSqrtPi); + memory->destroy(nnp->gammaSqrt2); + memory->destroy(xbuf); + memory->destroy(coords); + memory->destroy(xf); + memory->destroy(yf); + memory->destroy(zf); } void FixNNP::post_constructor() @@ -164,27 +183,26 @@ void FixNNP::pertype_parameters(char *arg) // Allocate QEq arrays void FixNNP::allocate_QEq() { - int nloc = atom->nlocal; //TODO: nlocal or natoms ? - - memory->create(nnp->chi,nloc+1,"qeq:nnp->chi"); - memory->create(nnp->hardness,nloc+1,"qeq:nnp->hardness"); - memory->create(nnp->sigma,nloc+1,"qeq:nnp->sigma"); + int ne = atom->ntypes; + memory->create(nnp->chi,atom->natoms + 1,"qeq:nnp->chi"); + memory->create(nnp->hardness,ne+1,"qeq:nnp->hardness"); + memory->create(nnp->sigmaSqrtPi,ne+1,"qeq:nnp->sigmaSqrtPi"); + memory->create(nnp->gammaSqrt2,ne+1,ne+1,"qeq:nnp->gammaSqrt2"); memory->create(nnp->screening_info,5,"qeq:screening"); // TODO: check, these communications are from original LAMMPS code - MPI_Bcast(&nnp->chi[1],nloc,MPI_DOUBLE,0,world); + /*MPI_Bcast(&nnp->chi[1],nloc,MPI_DOUBLE,0,world); MPI_Bcast(&nnp->hardness[1],nloc,MPI_DOUBLE,0,world); - MPI_Bcast(&nnp->sigma[1],nloc,MPI_DOUBLE,0,world); + MPI_Bcast(&nnp->sigma[1],nloc,MPI_DOUBLE,0,world);*/ } // Deallocate QEq arrays void FixNNP::deallocate_QEq() { - memory->destroy(nnp->chi); memory->destroy(nnp->hardness); - memory->destroy(nnp->sigma); + memory->destroy(nnp->sigmaSqrtPi); + memory->destroy(nnp->gammaSqrt2); memory->destroy(nnp->screening_info); - } void FixNNP::init_list(int /*id*/, NeighList *ptr) @@ -209,7 +227,7 @@ void FixNNP::calculate_electronegativities() process_first_network(); // Read QEq arrays from n2p2 into LAMMPS - nnp->interface.getQEqParams(nnp->chi,nnp->hardness,nnp->sigma,qRef); + nnp->interface.getQEqParams(nnp->chi,nnp->hardness,nnp->sigmaSqrtPi,nnp->gammaSqrt2,qRef); // Read screening function information from n2p2 into LAMMPS nnp->interface.getScreeningInfo(nnp->screening_info); //TODO: read function type @@ -218,7 +236,7 @@ void FixNNP::calculate_electronegativities() // Runs interface.process for electronegativities void FixNNP::process_first_network() { - if(nnp->interface.getNnpType() == 4) + if(nnp->interface.getNnpType() == 4) //TODO { // Set number of local atoms and add index and element. nnp->interface.setLocalAtoms(atom->nlocal,atom->tag,atom->type); @@ -230,7 +248,7 @@ void FixNNP::process_first_network() nnp->interface.process(); } else{ //TODO - error->all(FLERR,"Fix nnp cannot be used with a 2GHDNNP"); + error->all(FLERR,"This fix style can only be used with a 4G-HDNNP."); } } @@ -247,6 +265,8 @@ void FixNNP::min_pre_force(int vflag) // Main calculation routine, runs before pair->compute at each timennp->step void FixNNP::pre_force(int /*vflag*/) { + double *q = atom->q; + // Calculate atomic electronegativities \Chi_i calculate_electronegativities(); @@ -255,13 +275,49 @@ void FixNNP::pre_force(int /*vflag*/) { double Qtot = 0.0; int n = atom->nlocal; for (int i = 0; i < n; i++) { - Qtot += atom->q[i]; + Qtot += q[i]; } qRef = Qtot; + auto start = high_resolution_clock::now(); // Minimize QEq energy and calculate atomic charges calculate_QEqCharges(); + auto stop = high_resolution_clock::now(); + auto duration = duration_cast(stop - start); + std::cout << duration.count() << '\n'; + + /*Qtot = 0.0; + for (int i=0; i < atom->nlocal; i++) + { + std::cout << atom->q[i] << '\n'; + Qtot += atom->q[i]; + } + std::cout << "Total charge : " << Qtot << '\n'; //TODO: remove, for debugging + */ + + /*gather_positions(); // parallelization based on dump_dcd.cpp + + if (comm->me != 0) + { + for (int i = 0; i < 12; i++) + { + std::cout << xf[i] << '\t' << yf[i] << '\t' << zf[i] << '\n'; + } + for (int i = 0; i < 36; i++) + { + //std::cout << xbuf[i] << '\n'; + } + } + + exit(0); + + + for (int i = 0; i < n; i++) { + std::cout << atom->q[i] << '\n'; + } + exit(0);*/ + /*double t_start, t_end; if (update->ntimennp->step % nevery) return; @@ -290,6 +346,7 @@ double FixNNP::QEq_f(const gsl_vector *v) { int i,j,jmap; int *tag = atom->tag; + int *type = atom->type; int nlocal = atom->nlocal; int nall = atom->natoms; @@ -298,19 +355,12 @@ double FixNNP::QEq_f(const gsl_vector *v) double **x = atom->x; double *q = atom->q; - - double E_qeq,E_scr; + double E_qeq_loc,E_qeq; + double E_elec_loc,E_scr_loc,E_scr; double E_real,E_recip,E_self; // for periodic examples double iiterm,ijterm; double sf_real,sf_im; - //xall = new double[nall]; - //yall = new double[nall]; - //zall = new double[nall]; - //xall = yall = zall = NULL; - //MPI_Allgather(&x[0],nlocal,MPI_DOUBLE,&xall,nall,MPI_DOUBLE,world); - //MPI_Allgather(&x[1],nlocal,MPI_DOUBLE,&yall,nall,MPI_DOUBLE,world); - //MPI_Allgather(&x[2],nlocal,MPI_DOUBLE,&zall,nall,MPI_DOUBLE,world); // TODO: indices & electrostatic energy E_qeq = 0.0; @@ -320,6 +370,7 @@ double FixNNP::QEq_f(const gsl_vector *v) { //TODO: add an i-j loop, j over neighbors (realcutoff) double sqrt2eta = (sqrt(2.0) * nnp->ewaldEta); + double c1 = 0; // counter for real-space operations E_recip = 0.0; E_real = 0.0; E_self = 0.0; @@ -327,32 +378,27 @@ double FixNNP::QEq_f(const gsl_vector *v) { qi = gsl_vector_get(v, i); double qi2 = qi * qi; - double sigi2 = pow(nnp->sigma[i], 2); - // Self term - E_self += qi2 * - (1 / (2.0 * nnp->sigma[i] * sqrt(M_PI)) - + E_self += qi2 * (1 / (2.0 * nnp->sigmaSqrtPi[type[i]]) - 1 / (sqrt(2.0 * M_PI) * nnp->ewaldEta)); - E_qeq += nnp->chi[i] * qi + 0.5 * nnp->hardness[i] * qi2; - E_scr -= qi2 / (2.0 * nnp->sigma[i] * sqrt(M_PI)); // self screening term - + E_qeq += nnp->chi[i] * qi + 0.5 * nnp->hardness[type[i]] * qi2; + E_scr -= qi2 / (2.0 * nnp->sigmaSqrtPi[type[i]]); // self screening term // Real Term // TODO: we loop over the full neighbor list, this can be optimized for (int jj = 0; jj < list->numneigh[i]; ++jj) { j = list->firstneigh[i][jj]; j &= NEIGHMASK; - jmap = atom->map(tag[j]); //TODO: check, required for the function minimization ? + jmap = atom->map(tag[j]); //TODO: check qj = gsl_vector_get(v, jmap); dx = x[i][0] - x[j][0]; dy = x[i][1] - x[j][1]; dz = x[i][2] - x[j][2]; rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); - double sigj2 = pow(nnp->sigma[jmap], 2); - double erfcRij = (erfc(rij / sqrt2eta) - erfc(rij / sqrt(2.0 * (sigi2 + sigj2)))) / rij; + double erfcRij = (erfc(rij / sqrt2eta) - erfc(rij / nnp->gammaSqrt2[type[i]][type[jmap]])) / rij; double real = 0.5 * qi * qj * erfcRij; E_real += real; if (rij <= nnp->screening_info[2]) { - E_scr += 0.5 * qi * qj * erf(rij/sqrt(2.0 * (sigi2 + sigj2)))*(nnp->screening_f(rij) - 1) / rij; + E_scr += 0.5 * qi * qj * erf(rij/nnp->gammaSqrt2[type[i]][type[jmap]])*(nnp->screening_f(rij) - 1) / rij; } } } @@ -361,12 +407,14 @@ double FixNNP::QEq_f(const gsl_vector *v) { sf_real = 0.0; sf_im = 0.0; - for (i = 0; i < nlocal; i++) //TODO: discuss this additional inner loop + // TODO: this loop over all atoms can be replaced by a MPIallreduce ? + for (i = 0; i < nall; i++) //TODO: discuss this additional inner loop { qi = gsl_vector_get(v,i); sf_real += qi * nnp->sfexp_rl[k][i]; sf_im += qi * nnp->sfexp_im[k][i]; } + // TODO: sf_real->sf_real_all or MPIAllreduce for E_recip ? E_recip += nnp->kcoeff[k] * (pow(sf_real,2) + pow(sf_im,2)); } nnp->E_elec = E_real + E_self + E_recip; @@ -377,8 +425,8 @@ double FixNNP::QEq_f(const gsl_vector *v) for (i = 0; i < nlocal; i++) { qi = gsl_vector_get(v,i); // add i terms here - iiterm = qi * qi / (2.0 * nnp->sigma[i] * sqrt(M_PI)); - E_qeq += iiterm + nnp->chi[i]*qi + 0.5*nnp->hardness[i]*qi*qi; + iiterm = qi * qi / (2.0 * nnp->sigmaSqrtPi[type[i]]); + E_qeq += iiterm + nnp->chi[i]*qi + 0.5*nnp->hardness[type[i]]*qi*qi; nnp->E_elec += iiterm; E_scr -= iiterm; // second loop over 'all' atoms @@ -388,7 +436,7 @@ double FixNNP::QEq_f(const gsl_vector *v) dy = x[j][1] - x[i][1]; dz = x[j][2] - x[i][2]; rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); - ijterm = (erf(rij / sqrt(2.0 * (pow(nnp->sigma[i], 2) + pow(nnp->sigma[j], 2)))) / rij); + ijterm = (erf(rij / nnp->gammaSqrt2[type[i]][type[j]]) / rij); E_qeq += ijterm * qi * qj; nnp->E_elec += ijterm; if(rij <= nnp->screening_info[2]) { @@ -400,7 +448,8 @@ double FixNNP::QEq_f(const gsl_vector *v) nnp->E_elec = nnp->E_elec + E_scr; // add screening energy - //MPI_Allreduce(nnp->E_elec, MPI_SUM...) + + //MPI_Allreduce(E_qeq_loc,E_qeq,1,MPI_DOUBLE,MPI_SUM,world); return E_qeq; } @@ -419,6 +468,7 @@ void FixNNP::QEq_df(const gsl_vector *v, gsl_vector *dEdQ) int nlocal = atom->nlocal; int nall = atom->natoms; int *tag = atom->tag; + int *type = atom->type; double dx, dy, dz, rij; double qi,qj; @@ -432,6 +482,9 @@ void FixNNP::QEq_df(const gsl_vector *v, gsl_vector *dEdQ) double recip_sum; double sf_real,sf_im; + //gsl_vector *dEdQ_loc; + //dEdQ_loc = gsl_vector_alloc(nsize); + grad_sum = 0.0; if (periodic) { @@ -439,7 +492,6 @@ void FixNNP::QEq_df(const gsl_vector *v, gsl_vector *dEdQ) for (i = 0; i < nlocal; i++) // over local atoms { qi = gsl_vector_get(v,i); - double sigi2 = pow(nnp->sigma[i], 2); // Reciprocal contribution ksum = 0.0; for (int k = 0; k < nnp->kcount; k++) // over k-space @@ -467,11 +519,11 @@ void FixNNP::QEq_df(const gsl_vector *v, gsl_vector *dEdQ) dy = x[i][1] - x[j][1]; dz = x[i][2] - x[j][2]; rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); - double erfcRij = (erfc(rij / sqrt2eta) - erfc(rij / sqrt(2.0 * (sigi2 + pow(nnp->sigma[jmap], 2))))); + double erfcRij = (erfc(rij / sqrt2eta) - erfc(rij / nnp->gammaSqrt2[type[i]][type[jmap]])); jsum += qj * erfcRij / rij; } - grad = jsum + ksum + nnp->chi[i] + nnp->hardness[i]*qi + - qi * (1/(nnp->sigma[i]*sqrt(M_PI))- 2/(nnp->ewaldEta * sqrt(2.0 * M_PI))); + grad = jsum + ksum + nnp->chi[i] + nnp->hardness[type[i]]*qi + + qi * (1/(nnp->sigmaSqrtPi[type[i]])- 2/(nnp->ewaldEta * sqrt(2.0 * M_PI))); grad_sum += grad; gsl_vector_set(dEdQ,i,grad); } @@ -489,10 +541,10 @@ void FixNNP::QEq_df(const gsl_vector *v, gsl_vector *dEdQ) dy = x[j][1] - x[i][1]; dz = x[j][2] - x[i][2]; rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); - jsum += qj * erf(rij / sqrt(2.0 * (pow(nnp->sigma[i], 2) + pow(nnp->sigma[j], 2)))) / rij; + jsum += qj * erf(rij / nnp->gammaSqrt2[type[i]][type[j]]) / rij; } } - grad = nnp->chi[i] + nnp->hardness[i]*qi + qi/(nnp->sigma[i]*sqrt(M_PI)) + jsum; + grad = nnp->chi[i] + nnp->hardness[type[i]]*qi + qi/(nnp->sigmaSqrtPi[type[i]]) + jsum; grad_sum += grad; gsl_vector_set(dEdQ,i,grad); } @@ -503,7 +555,8 @@ void FixNNP::QEq_df(const gsl_vector *v, gsl_vector *dEdQ) grad_i = gsl_vector_get(dEdQ,i); gsl_vector_set(dEdQ,i,grad_i - (grad_sum)/nall); } - //MPI_Allreduce(dEdQ, MPI_SUM...) + + //MPI_Allreduce(dEdQ_loc,dEdQ,atom->natoms,MPI_DOUBLE,MPI_SUM,world); } // QEq energy gradient - wrapper @@ -603,9 +656,99 @@ void FixNNP::isPeriodic() else periodic = false; } + +void FixNNP::pack_positions() +{ + int m,n; + //tagint *tag = atom->tag; + double **x = atom->x; + //int *mask = atom->mask; + int nlocal = atom->nlocal; + + m = n = 0; + + for (int i = 0; i < nlocal; i++) + { + //if (mask[i] & groupbit) { + xbuf[m++] = x[i][0]; + xbuf[m++] = x[i][1]; + xbuf[m++] = x[i][2]; + //ids[n++] = tag[i]; + //} + } +} + +void FixNNP::gather_positions() +{ + int tmp,nlines; + int size_one = 1; + int nme = atom->nlocal; //TODO this should be fixed + int me = comm->me; + int nprocs = comm->nprocs; + + MPI_Status status; + MPI_Request request; + + pack_positions(); + + // TODO: check all parameters and clean + if (me == 0) { + for (int iproc = 0; iproc < nprocs; iproc++) { + if (iproc) { + //MPI_Irecv(xbuf,maxbuf*size_one,MPI_DOUBLE,me+iproc,0,world,&request); + MPI_Irecv(xbuf,xbufsize,MPI_DOUBLE,me+iproc,0,world,&request); + MPI_Send(&tmp,0,MPI_INT,me+iproc,0,world); + MPI_Wait(&request,&status); + MPI_Get_count(&status,MPI_DOUBLE,&nlines); + nlines /= size_one; // TODO : do we need ? + } else nlines = nme; + std::cout << 165 << '\n'; + std::cout << nlines << '\n'; + // copy buf atom coords into 3 global arrays + int m = 0; + for (int i = 0; i < nlines; i++) { //TODO : check this + //std::cout << xbuf[m] << '\n'; + xf[ntotal] = xbuf[m++]; + yf[ntotal] = xbuf[m++]; + zf[ntotal] = xbuf[m++]; + ntotal++; + } + std::cout << ntotal << '\n'; + // if last chunk of atoms in this snapshot, write global arrays to file + /*if (ntotal == natoms) { + ntotal = 0; + }*/ + } + //if (flush_flag && fp) fflush(fp); + } + else { + MPI_Recv(&tmp,0,MPI_INT,me,0,world,MPI_STATUS_IGNORE); + MPI_Rsend(xbuf,xbufsize,MPI_DOUBLE,me,0,world); + } +} + + /// Fix communication subroutines inherited from the parent Fix class /// They are used in all fixes in LAMMPS, TODO: check, they might be helpful for us as well +/* ---------------------------------------------------------------------- + memory usage of local atom-based arrays +------------------------------------------------------------------------- */ + +double FixNNP::memory_usage() +{ + double bytes; + + bytes = atom->nmax*2 * sizeof(double); // Q_hist + bytes += atom->nmax*11 * sizeof(double); // storage + bytes += n_cap*2 * sizeof(int); // matrix... + bytes += m_cap * sizeof(int); + bytes += m_cap * sizeof(double); + + return bytes; +} + + int FixNNP::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/, int * /*pbc*/) { @@ -682,23 +825,6 @@ void FixNNP::unpack_reverse_comm(int n, int *list, double *buf) } } -/* ---------------------------------------------------------------------- - memory usage of local atom-based arrays -------------------------------------------------------------------------- */ - -double FixNNP::memory_usage() -{ - double bytes; - - bytes = atom->nmax*2 * sizeof(double); // Q_hist - bytes += atom->nmax*11 * sizeof(double); // storage - bytes += n_cap*2 * sizeof(int); // matrix... - bytes += m_cap * sizeof(int); - bytes += m_cap * sizeof(double); - - return bytes; -} - /* ---------------------------------------------------------------------- allocate fictitious charge arrays ------------------------------------------------------------------------- */ diff --git a/src/interface/LAMMPS/fix_nnp.h b/src/interface/LAMMPS/fix_nnp.h index 4407e28dc2..001884bdef 100644 --- a/src/interface/LAMMPS/fix_nnp.h +++ b/src/interface/LAMMPS/fix_nnp.h @@ -64,6 +64,7 @@ namespace LAMMPS_NS { void process_first_network(); // run first NN and calculate atomic electronegativities void allocate_QEq(); // allocate QEq arrays void deallocate_QEq(); // deallocate QEq arrays + void map_localids(); /// QEq energy minimization via gsl gsl_multimin_function_fdf QEq_minimizer; // find a better name @@ -77,6 +78,15 @@ namespace LAMMPS_NS { static void QEq_fdf_wrap(const gsl_vector*, void*, double*, gsl_vector*); // wrapper function of fdf void calculate_QEqCharges(); // QEq minimizer + /// Global storage + double *coords,*xf,*yf,*zf; // global arrays for atom positions + double *xbuf; // memory for atom positions + int ntotal; + int xbufsize; + + void pack_positions(); // pack atom->x into xbuf + void gather_positions(); + /// Matrix Approach (DEPRECATED and to be deleted) int nevery,nnpflag; diff --git a/src/interface/LAMMPS/pair_nnp.cpp b/src/interface/LAMMPS/pair_nnp.cpp index 7028221ce2..49957de653 100644 --- a/src/interface/LAMMPS/pair_nnp.cpp +++ b/src/interface/LAMMPS/pair_nnp.cpp @@ -21,6 +21,7 @@ #include "update.h" #include "domain.h" // for the periodicity check #include "fix_nnp.h" +#include //time #define SQR(x) ((x)*(x)) @@ -31,6 +32,7 @@ using namespace LAMMPS_NS; +using namespace std::chrono; /* ---------------------------------------------------------------------- */ @@ -77,6 +79,8 @@ void PairNNP::compute(int eflag, int vflag) }else if (interface.getNnpType() == 4) //4G-HDNNPs { + + //auto start = high_resolution_clock::now(); transferCharges(); // Run second set of NNs for the short range contributions @@ -97,6 +101,14 @@ void PairNNP::compute(int eflag, int vflag) // Add electrostatic contributions and calculate final force vector calculateElecForce(atom->f); + //auto stop = high_resolution_clock::now(); + //auto duration = duration_cast(stop - start); + //std::cout << duration.count() << '\n'; + + //std::cout << "kmax : " << kcount << '\n'; + //std::cout << "Ewald Pre : " << ewaldPrecision << '\n'; + + // Do all stuff related to extrapolation warnings. if(showew == true || showewsum > 0 || maxew >= 0) { handleExtrapolationWarnings(); @@ -382,7 +394,7 @@ void PairNNP::allocate() dEdQ[i] = 0.0; } // Allocate and initialize k-space related arrays if periodic - if (periodic) + //if (periodic) { allocate_kspace(); kmax = 0; @@ -544,11 +556,10 @@ double PairNNP::forceLambda_f(const gsl_vector *v) { lambda_i = gsl_vector_get(v, i); double lambda_i2 = lambda_i * lambda_i; - double sigi2 = pow(sigma[i], 2); // Self term - E_self += lambda_i2 * (1 / (2.0 * sigma[i] * sqrt(M_PI)) - 1 / (sqrt(2.0 * M_PI) * ewaldEta)); - E_lambda += dEdQ[i] * lambda_i + 0.5 * hardness[i] * lambda_i2; + E_self += lambda_i2 * (1 / (2.0 * sigmaSqrtPi[type[i]]) - 1 / (sqrt(2.0 * M_PI) * ewaldEta)); + E_lambda += dEdQ[i] * lambda_i + 0.5 * hardness[type[i]] * lambda_i2; // Real Term // TODO: we loop over the full neighbor list, this can be optimized for (int jj = 0; jj < list->numneigh[i]; ++jj) { @@ -560,8 +571,7 @@ double PairNNP::forceLambda_f(const gsl_vector *v) dy = x[i][1] - x[j][1]; dz = x[i][2] - x[j][2]; rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); - double sigj2 = pow(sigma[jmap], 2); - double erfcRij = (erfc(rij / sqrt2eta) - erfc(rij / sqrt(2.0 * (sigi2 + sigj2)))) / rij; + double erfcRij = (erfc(rij / sqrt2eta) - erfc(rij / gammaSqrt2[type[i]][type[jmap]])) / rij; double real = 0.5 * lambda_i * lambda_j * erfcRij; E_real += real; } @@ -586,8 +596,8 @@ double PairNNP::forceLambda_f(const gsl_vector *v) for (i = 0; i < nlocal; i++) { lambda_i = gsl_vector_get(v,i); // add i terms here - iiterm = lambda_i * lambda_i / (2.0 * sigma[i] * sqrt(M_PI)); - E_lambda += iiterm + dEdQ[i]*lambda_i + 0.5*hardness[i]*lambda_i*lambda_i; + iiterm = lambda_i * lambda_i / (2.0 * sigmaSqrtPi[type[i]]); + E_lambda += iiterm + dEdQ[i]*lambda_i + 0.5*hardness[type[i]]*lambda_i*lambda_i; // second loop over 'all' atoms for (j = i + 1; j < nall; j++) { lambda_j = gsl_vector_get(v, j); @@ -595,8 +605,7 @@ double PairNNP::forceLambda_f(const gsl_vector *v) dy = x[j][1] - x[i][1]; dz = x[j][2] - x[i][2]; rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); - ijterm = lambda_i * lambda_j * (erf(rij / sqrt(2.0 * - (pow(sigma[i], 2) + pow(sigma[j], 2)))) / rij); + ijterm = lambda_i * lambda_j * (erf(rij / gammaSqrt2[type[i]][type[j]]) / rij); E_lambda += ijterm; } } @@ -618,6 +627,7 @@ void PairNNP::forceLambda_df(const gsl_vector *v, gsl_vector *dEdLambda) int nlocal = atom->nlocal; int nall = atom->natoms; int *tag = atom->tag; + int *type = atom->type; double dx, dy, dz, rij; double lambda_i,lambda_j; @@ -636,7 +646,6 @@ void PairNNP::forceLambda_df(const gsl_vector *v, gsl_vector *dEdLambda) for (i = 0; i < nlocal; i++) // over local atoms { lambda_i = gsl_vector_get(v,i); - double sigi2 = pow(sigma[i], 2); // Reciprocal contribution double ksum = 0.0; for (int k = 0; k < kcount; k++) // over k-space @@ -663,11 +672,11 @@ void PairNNP::forceLambda_df(const gsl_vector *v, gsl_vector *dEdLambda) dy = x[i][1] - x[j][1]; dz = x[i][2] - x[j][2]; rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); - double erfcRij = (erfc(rij / sqrt2eta) - erfc(rij / sqrt(2.0 * (sigi2 + pow(sigma[jmap], 2))))); + double erfcRij = (erfc(rij / sqrt2eta) - erfc(rij / gammaSqrt2[type[i]][type[jmap]])); jsum += lambda_j * erfcRij / rij; } - grad = jsum + ksum + dEdQ[i] + hardness[i]*lambda_i + - lambda_i * (1/(sigma[i]*sqrt(M_PI))- 2/(ewaldEta * sqrt(2.0 * M_PI))); + grad = jsum + ksum + dEdQ[i] + hardness[type[i]]*lambda_i + + lambda_i * (1/(sigmaSqrtPi[type[i]])- 2/(ewaldEta * sqrt(2.0 * M_PI))); grad_sum += grad; gsl_vector_set(dEdLambda,i,grad); } @@ -685,18 +694,16 @@ void PairNNP::forceLambda_df(const gsl_vector *v, gsl_vector *dEdLambda) dy = x[j][1] - x[i][1]; dz = x[j][2] - x[i][2]; rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); - local_sum += lambda_j * erf(rij / sqrt(2.0 * - (pow(sigma[i], 2) + pow(sigma[j], 2)))) / rij; + local_sum += lambda_j * erf(rij / gammaSqrt2[type[i]][type[j]]) / rij; } } - val = dEdQ[i] + hardness[i]*lambda_i + - lambda_i/(sigma[i]*sqrt(M_PI)) + local_sum; + val = dEdQ[i] + hardness[type[i]]*lambda_i + + lambda_i/(sigmaSqrtPi[type[i]]) + local_sum; grad_sum = grad_sum + val; gsl_vector_set(dEdLambda,i,val); } } - // Gradient projection //TODO: communication ? for (i = 0; i < nall; i++){ grad_i = gsl_vector_get(dEdLambda,i); @@ -793,6 +800,7 @@ void PairNNP::calculateElecDerivatives(double *dEelecdQ, double **f) int nlocal = atom->nlocal; int nall = atom->natoms; int *tag = atom->tag; + int *type = atom->type; double **x = atom->x; double *q = atom->q; @@ -806,7 +814,6 @@ void PairNNP::calculateElecDerivatives(double *dEelecdQ, double **f) // TODO: parallelization for (i = 0; i < nlocal; i++) { - double sigi2 = pow(sigma[i], 2); qi = q[i]; if (periodic) { @@ -851,7 +858,7 @@ void PairNNP::calculateElecDerivatives(double *dEelecdQ, double **f) //if (rij >= screening_info[2]) break; // TODO: check - gams2 = sqrt(2.0 * (sigi2 + pow(sigma[jmap], 2))); + gams2 = gammaSqrt2[type[i]][type[jmap]]; erfrij = erf(rij / gams2); fsrij = screening_f(rij); dfsrij = screening_df(rij); @@ -881,7 +888,7 @@ void PairNNP::calculateElecDerivatives(double *dEelecdQ, double **f) qj = q[j]; rij2 = SQR(dx) + SQR(dy) + SQR(dz); rij = sqrt(rij2); - gams2 = sqrt(2.0 * (sigi2 + pow(sigma[j], 2))); + gams2 = gammaSqrt2[type[i]][type[j]]; erfrij = erf(rij / gams2); fsrij = screening_f(rij); @@ -909,6 +916,7 @@ void PairNNP::calculateElecForce(double **f) int nlocal = atom->nlocal; int nall = atom->natoms; int *tag = atom->tag; + int *type = atom->type; double rij; double qi,qj,qk; @@ -921,24 +929,19 @@ void PairNNP::calculateElecForce(double **f) for (i = 0; i < nlocal; i++) { qi = q[i]; int ne = 0; - double sigi2 = pow(sigma[i], 2); reinitialize_dChidxyz(); interface.getdChidxyz(i, dChidxyz); - if (periodic) - { + if (periodic) { double sqrt2eta = (sqrt(2.0) * ewaldEta); for (j = 0; j < nall; j++) { double jt0 = 0; double jt1 = 0; double jt2 = 0; qj = q[j]; - if (i == j) - { + if (i == j) { /// Reciprocal Contribution - for (k = 0; k < nall; k++) - { - if (k != i) - { + for (k = 0; k < nall; k++) { + if (k != i) { qk = q[k]; dx = x[i][0] - x[k][0]; dy = x[i][1] - x[k][1]; @@ -950,7 +953,7 @@ void PairNNP::calculateElecForce(double **f) double kx = kxvecs[kk] * unitk[0]; double ky = kyvecs[kk] * unitk[1]; double kz = kzvecs[kk] * unitk[2]; - double kdr = dx*kx + dy*ky + dz*kz; + double kdr = dx * kx + dy * ky + dz * kz; ksx -= 2.0 * kcoeff[kk] * sin(kdr) * kx; ksy -= 2.0 * kcoeff[kk] * sin(kdr) * ky; ksz -= 2.0 * kcoeff[kk] * sin(kdr) * kz; @@ -971,16 +974,16 @@ void PairNNP::calculateElecForce(double **f) dz = x[i][2] - x[k][2]; double rij2 = SQR(dx) + SQR(dy) + SQR(dz); rij = sqrt(rij2); - gams2 = sqrt(2.0 * (sigi2 + pow(sigma[jmap], 2))); + gams2 = gammaSqrt2[type[i]][type[jmap]]; delr = (2 / sqrt(M_PI) * (-exp(-pow(rij / sqrt2eta, 2)) / sqrt2eta + exp(-pow(rij / gams2, 2)) / gams2) - - 1 / rij * (erfc(rij / sqrt2eta) - erfc(rij / gams2)))/ rij2; + - 1 / rij * (erfc(rij / sqrt2eta) - erfc(rij / gams2))) / rij2; jt0 += dx * delr * qk; jt1 += dy * delr * qk; jt2 += dz * delr * qk; } - }else { + } else { /// Reciprocal Contribution dx = x[i][0] - x[j][0]; dy = x[i][1] - x[j][1]; @@ -1005,8 +1008,7 @@ void PairNNP::calculateElecForce(double **f) k = list->firstneigh[j][jj]; // use k here as j was used above k &= NEIGHMASK; int jmap = atom->map(tag[k]); // local index of a global neighbor - if (jmap == i) - { + if (jmap == i) { //qk = q[jmap]; // neighbor charge dx = x[k][0] - x[j][0]; dy = x[k][1] - x[j][1]; @@ -1014,10 +1016,10 @@ void PairNNP::calculateElecForce(double **f) double rij2 = SQR(dx) + SQR(dy) + SQR(dz); rij = sqrt(rij2); if (rij >= real_cut) break; - gams2 = sqrt(2.0 * (sigi2 + pow(sigma[j], 2))); + gams2 = gammaSqrt2[type[i]][type[j]]; delr = (2 / sqrt(M_PI) * (-exp(-pow(rij / sqrt2eta, 2)) / sqrt2eta + exp(-pow(rij / gams2, 2)) / gams2) - - 1 / rij * (erfc(rij / sqrt2eta) - erfc(rij / gams2)))/ rij2; + - 1 / rij * (erfc(rij / sqrt2eta) - erfc(rij / gams2))) / rij2; jt0 += dx * delr * qi; jt1 += dy * delr * qi; jt2 += dz * delr * qi; @@ -1031,21 +1033,17 @@ void PairNNP::calculateElecForce(double **f) f[i][1] -= (forceLambda[j] * (jt1 + dChidxyz[j][1]) + 0.5 * qj * jt1); f[i][2] -= (forceLambda[j] * (jt2 + dChidxyz[j][2]) + 0.5 * qj * jt2); } - }else - { + } else { // Over all atoms in the system for (j = 0; j < nall; j++) { double jt0 = 0; double jt1 = 0; double jt2 = 0; qj = q[j]; - if (i == j) - { + if (i == j) { // We have to loop over all atoms once again to calculate dAdrQ terms - for (k = 0; k < nall; k++) - { - if (k != i) - { + for (k = 0; k < nall; k++) { + if (k != i) { qk = q[k]; dx = x[i][0] - x[k][0]; dy = x[i][1] - x[k][1]; @@ -1053,28 +1051,27 @@ void PairNNP::calculateElecForce(double **f) double rij2 = SQR(dx) + SQR(dy) + SQR(dz); rij = sqrt(rij2); - gams2 = sqrt(2.0 * (sigi2 + pow(sigma[k], 2))); + gams2 = gammaSqrt2[type[i]][type[k]]; delr = (2 / (sqrt(M_PI) * gams2) * exp(-pow(rij / gams2, 2)) - erf(rij / gams2) / rij); - jt0 += (dx/rij2) * delr * qk; - jt1 += (dy/rij2) * delr * qk; - jt2 += (dz/rij2) * delr * qk; + jt0 += (dx / rij2) * delr * qk; + jt1 += (dy / rij2) * delr * qk; + jt2 += (dz / rij2) * delr * qk; } } - }else - { + } else { dx = x[i][0] - x[j][0]; dy = x[i][1] - x[j][1]; dz = x[i][2] - x[j][2]; double rij2 = SQR(dx) + SQR(dy) + SQR(dz); rij = sqrt(rij2); - gams2 = sqrt(2.0 * (sigi2 + pow(sigma[j], 2))); + gams2 = gammaSqrt2[type[i]][type[j]]; delr = (2 / (sqrt(M_PI) * gams2) * exp(-pow(rij / gams2, 2)) - erf(rij / gams2) / rij); - jt0 = (dx/rij2) * delr * qi; - jt1 = (dy/rij2) * delr * qi; - jt2 = (dz/rij2) * delr * qi; + jt0 = (dx / rij2) * delr * qi; + jt1 = (dy / rij2) * delr * qi; + jt2 = (dz / rij2) * delr * qi; } f[i][0] -= (forceLambda[j] * (jt0 + dChidxyz[j][0]) + 0.5 * qj * jt0); f[i][1] -= (forceLambda[j] * (jt1 + dChidxyz[j][1]) + 0.5 * qj * jt1); @@ -1082,6 +1079,8 @@ void PairNNP::calculateElecForce(double **f) } } } + + if (periodic) deallocate_kspace(); //TODO: remove this, it is a workaround } // Re-initialize $\partial \Chi/\partial x_i$ array (derivatives of electronegativities w.r.t. positions) @@ -1263,6 +1262,15 @@ void PairNNP::kspace_setup() { kspace_coeffs(); kspace_sfexp(); + + std::cout << "Box vol :" << volume << '\n'; + std::cout << "Real cut :" << real_cut << '\n'; + std::cout << "Recip cut :" << recip_cut << '\n'; + std::cout << "KXMAX :" << kxmax << '\n'; + std::cout << "KYMAX :" << kymax << '\n'; + std::cout << "KZMAX :" << kzmax << '\n'; + std::cout << "kcount :" << kcount << '\n'; + } // Calculate k-space coefficients diff --git a/src/interface/LAMMPS/pair_nnp.h b/src/interface/LAMMPS/pair_nnp.h index 9f564efb50..b0a86d7679 100644 --- a/src/interface/LAMMPS/pair_nnp.h +++ b/src/interface/LAMMPS/pair_nnp.h @@ -57,7 +57,7 @@ class PairNNP : public Pair { class NeighList *list; nnp::InterfaceLammps interface; - double *chi,*hardness,*sigma; // QEq arrays + double *chi,*hardness,*sigmaSqrtPi,**gammaSqrt2; // QEq arrays double eElec; // electrostatic contribution to total energy (calculated in fix_nnp.cpp double *dEdQ,*forceLambda,**dChidxyz; double overallCutoff; // TODO diff --git a/src/libnnp/Mode.cpp b/src/libnnp/Mode.cpp index 5e680ea300..455c866562 100644 --- a/src/libnnp/Mode.cpp +++ b/src/libnnp/Mode.cpp @@ -1728,8 +1728,7 @@ void Mode::calculateForces(Structure& structure) const #ifdef _OPENMP #pragma omp parallel for private(ai) #endif - for (size_t i = 0; i < structure.atoms.size(); ++i) - { + for (size_t i = 0; i < structure.atoms.size(); ++i) { // Set pointer to atom. ai = &(structure.atoms.at(i)); @@ -1740,8 +1739,7 @@ void Mode::calculateForces(Structure& structure) const // First add force contributions from atom i itself (gradient of // atomic energy E_i). - for (size_t j = 0; j < ai->numSymmetryFunctions; ++j) - { + for (size_t j = 0; j < ai->numSymmetryFunctions; ++j) { ai->f -= ai->dEdG.at(j) * ai->dGdr.at(j); } @@ -1753,27 +1751,23 @@ void Mode::calculateForces(Structure& structure) const // "unique neighbor" list (but skip the first entry, this is always // atom i itself). for (vector::const_iterator it = - ai->neighborsUnique.begin() + 1; - it != ai->neighborsUnique.end(); ++it) - { + ai->neighborsUnique.begin() + 1; + it != ai->neighborsUnique.end(); ++it) { // Define shortcut for atom j (aj). - Atom& aj = structure.atoms.at(*it); + Atom &aj = structure.atoms.at(*it); #ifndef NNP_FULL_SFD_MEMORY - vector > const& tableFull - = elements.at(aj.element).getSymmetryFunctionTable(); + vector > const &tableFull + = elements.at(aj.element).getSymmetryFunctionTable(); #endif // Loop over atom j's neighbors (n), atom i should be one of them. for (vector::const_iterator n = - aj.neighbors.begin(); n != aj.neighbors.end(); ++n) - { + aj.neighbors.begin(); n != aj.neighbors.end(); ++n) { // If atom j's neighbor is atom i add force contributions. if (n->d > maxCutoffRadius) break; - if (n->index == ai->index) - { + if (n->index == ai->index) { #ifndef NNP_FULL_SFD_MEMORY - vector const& table = tableFull.at(n->element); - for (size_t j = 0; j < n->dGdr.size(); ++j) - { + vector const &table = tableFull.at(n->element); + for (size_t j = 0; j < n->dGdr.size(); ++j) { ai->f -= aj.dEdG.at(table.at(j)) * n->dGdr.at(j); } #else @@ -1785,6 +1779,7 @@ void Mode::calculateForces(Structure& structure) const } } } + //std::cout << "Short : " << ai->f[0] << '\t' << ai->f[1] << '\t' << ai->f[2] << '\n'; } if (nnpType == NNPType::HDNNP_4G) { @@ -1842,6 +1837,7 @@ void Mode::calculateForces(Structure& structure) const ai.f -= lambdaTotal(j) * (ai.dAdrQ[j] + dChidr); ai.fElec -= lambdaElec(j) * (ai.dAdrQ[j] + dChidr); } + //std::cout << "Total : " << ai.f[0] << '\t' << ai.f[1] << '\t' << ai.f[2] << '\n'; } } return; diff --git a/src/libnnp/Prediction.cpp b/src/libnnp/Prediction.cpp index 251532f43e..966c44503c 100644 --- a/src/libnnp/Prediction.cpp +++ b/src/libnnp/Prediction.cpp @@ -69,12 +69,12 @@ void Prediction::predict() // TODO: Is this the right case distinction? if (nnpType == NNPType::HDNNP_4G) { - //maxCutoffRadiusOverall = structure.getMaxCutoffRadiusOverall( - //ewaldPrecision, - //screeningFunction.getOuter(), - //maxCutoffRadius); + maxCutoffRadiusOverall = structure.getMaxCutoffRadiusOverall( + ewaldPrecision, + screeningFunction.getOuter(), + maxCutoffRadius); } - maxCutoffRadiusOverall = 8.01; // fixing cutoff for testing at the moment + //maxCutoffRadiusOverall = 8.01; // fixing cutoff for testing at the moment // TODO: For the moment sort neighbors only for 4G-HDNNPs (breaks some // CI tests because of small numeric changes). structure.calculateNeighborList(maxCutoffRadiusOverall, diff --git a/src/libnnpif/LAMMPS/InterfaceLammps.cpp b/src/libnnpif/LAMMPS/InterfaceLammps.cpp index 471bf78d12..5e63f4f1f0 100644 --- a/src/libnnpif/LAMMPS/InterfaceLammps.cpp +++ b/src/libnnpif/LAMMPS/InterfaceLammps.cpp @@ -382,17 +382,27 @@ double InterfaceLammps::getAtomicEnergy(int index) const } void InterfaceLammps::getQEqParams(double* const& atomChi, double* const& atomJ, - double* const& atomSigma, double qRef) const + double* const& sigmaSqrtPi, double *const *const& gammaSqrt2, double qRef) const { Atom const* a = NULL; - for (size_t i = 0; i < structure.atoms.size(); ++i) + for (size_t i = 0; i < structure.atoms.size(); ++i) { + a = &(structure.atoms.at(i)); + size_t const ia = a->index; + size_t const ea = a->element; + atomChi[ia] = a->chi; + //atomJ[ia] = elements.at(ea).getHardness(); + //atomSigma[ia] = elements.at(ea).getQsigma(); + } + for (size_t i = 0; i < numElements; ++i) { - a = &(structure.atoms.at(i)); - size_t const ia = a->index; - size_t const ea = a->element; - atomChi[ia] = a->chi; - atomJ[ia] = elements.at(ea).getHardness(); - atomSigma[ia] = elements.at(ea).getQsigma(); + double const iSigma = elements.at(i).getQsigma(); + atomJ[i+1] = elements.at(i).getHardness(); + sigmaSqrtPi[i+1] = sqrt(M_PI) * iSigma; + for (size_t j = 0; j < numElements; j++) + { + double const jSigma = elements.at(j).getQsigma(); + gammaSqrt2[i+1][j+1] = sqrt(2.0 * (iSigma * iSigma + jSigma * jSigma)); + } } qRef = structure.chargeRef; } diff --git a/src/libnnpif/LAMMPS/InterfaceLammps.h b/src/libnnpif/LAMMPS/InterfaceLammps.h index 1cb76f2677..5134d6fb07 100644 --- a/src/libnnpif/LAMMPS/InterfaceLammps.h +++ b/src/libnnpif/LAMMPS/InterfaceLammps.h @@ -155,7 +155,7 @@ class InterfaceLammps : public Mode * @param[in] qRef Reference charge of the structure. */ void getQEqParams(double* const& atomChi, double* const& atomJ, - double* const& atomSigma, double qRef) const; + double* const& sigmaSqrtPi, double *const *const& gammaSqrt2, double qRef) const; /** Write the derivative of total energy with respect to atomic charges * from n2p2 into LAMMPS * From 8dd1bba06da71bf1fcf1f8be3248706dc9305226 Mon Sep 17 00:00:00 2001 From: Emir Kocer Date: Tue, 31 Aug 2021 10:22:11 +0200 Subject: [PATCH 10/33] clean-up of examples --- .../interface-LAMMPS/4G-examples/.DS_Store | Bin 0 -> 8196 bytes .../AlAuMgO/lammps-nnp/AlAuMgO.data | 2 +- .../AlAuMgO/lammps-nnp/AlAuMgO.data-n2p2 | 125 + .../4G-examples/AlAuMgO/lammps-nnp/input.data | 122 + .../4G-examples/AlAuMgO/lammps-nnp/log.lammps | 365 +- .../4G-examples/AlAuMgO/lammps-nnp/md.lmp | 2 +- .../AlAuMgO/nnp-predict/input.data-2 | 117 + .../AlAuMgO/nnp-predict/nnforces.out | 220 +- .../AlAuMgO/nnp-predict/nnp-predict.log | 226 +- .../AlAuMgO/nnp-predict/output.data | 220 +- .../carbon-chain2}/.DS_Store | Bin .../carbon-chain2}/lammps-nnp/.DS_Store | Bin .../lammps-nnp/carbon-chain.data} | 0 .../lammps-nnp/carbon-chain.data-eg | 0 .../lammps-nnp/carbon-chain.data-mod | 0 .../lammps-nnp/carbon-chain.data-n2p2 | 0 .../lammps-nnp/carbon-chain.data-org | 0 .../lammps-nnp/carbon-chain.data-q0 | 24 + .../lammps-nnp/carbon-chain.data-sameq | 0 .../lammps-nnp/carbond-chain.data | 0 .../carbon-chain2}/lammps-nnp/md-external.lmp | 0 .../carbon-chain2}/lammps-nnp/md.lmp | 2 +- .../lammps-nnp/nnp-data/debug.out | 0 .../lammps-nnp/nnp-data/energy.out | 0 .../lammps-nnp/nnp-data/external.out | 0 .../lammps-nnp/nnp-data/hardness.001.data | 0 .../lammps-nnp/nnp-data/hardness.006.data | 0 .../lammps-nnp/nnp-data/input.data | 0 .../lammps-nnp/nnp-data/input.data-org | 0 .../lammps-nnp/nnp-data/input.nn | 0 .../lammps-nnp/nnp-data/nnatoms.out | 0 .../lammps-nnp/nnp-data/nnforces.out | 24 +- .../lammps-nnp/nnp-data/nnp-predict.log | 62 +- .../lammps-nnp/nnp-data/output.data | 24 +- .../lammps-nnp/nnp-data/scaling.data | 0 .../lammps-nnp/nnp-data/structure.out | 0 .../lammps-nnp/nnp-data/weights.001.data | 0 .../lammps-nnp/nnp-data/weights.006.data | 0 .../lammps-nnp/nnp-data/weightse.001.data | 0 .../lammps-nnp/nnp-data/weightse.006.data | 0 .../carbon-chain2}/nnp-predict/energy.out | 2 +- .../nnp-predict/hardness.001.data | 0 .../nnp-predict/hardness.006.data | 0 .../carbon-chain2}/nnp-predict/input.data | 0 .../carbon-chain2}/nnp-predict/input.nn | 0 .../carbon-chain2/nnp-predict/nnatoms.out | 28 + .../carbon-chain2}/nnp-predict/nnforces.out | 24 +- .../nnp-predict/nnp-predict.log | 149 +- .../carbon-chain2/nnp-predict/output.data | 17 + .../carbon-chain2}/nnp-predict/scaling.data | 0 .../nnp-predict/weights.001.data | 0 .../nnp-predict/weights.006.data | 0 .../nnp-predict/weightse.001.data | 0 .../nnp-predict/weightse.006.data | 0 .../4G-examples/water-test/.DS_Store | Bin 0 -> 8196 bytes .../water-test/lammps-nnp/BUILD_WATER.f | 395 + .../water-test/lammps-nnp/buil_water | Bin 0 -> 13888 bytes .../water-test/lammps-nnp/build-h2o-xyz | Bin 0 -> 13808 bytes .../water-test/lammps-nnp/build-h2o.f | 391 + .../4G-examples/water-test/lammps-nnp/data.py | 42 + .../water-test/lammps-nnp/h2o-12.xyz | 28 + .../water-test/lammps-nnp/h2o-192.xyz | 209 + .../water-test/lammps-nnp/h2o-36.xyz | 53 + .../water-test/lammps-nnp/h2o-768.xyz | 785 ++ .../water-test/lammps-nnp/input.data-12 | 9 + .../water-test/lammps-nnp/input.data-36-angs | 40 + .../water-test/lammps-nnp/input.data-h2o-192 | 198 + .../water-test/lammps-nnp/input.data-h2o-36 | 42 + .../water-test/lammps-nnp/input.data-h2o-768 | 774 ++ .../water-test/lammps-nnp/log.lammps | 2272 +++++ .../4G-examples/water-test/lammps-nnp/md.lmp | 59 + .../lammps-nnp/nnp-data/hardness.001.data | 1 + .../lammps-nnp/nnp-data/hardness.008.data | 1 + .../water-test/lammps-nnp/nnp-data/input.nn | 175 + .../water-test/lammps-nnp/nnp-data/log.lammps | 1 + .../lammps-nnp/nnp-data/scaling.data | 54 + .../lammps-nnp/nnp-data/weights.001.data | 691 ++ .../lammps-nnp/nnp-data/weights.008.data | 676 ++ .../lammps-nnp/nnp-data/weightse.001.data | 676 ++ .../lammps-nnp/nnp-data/weightse.008.data | 661 ++ .../water-test/lammps-nnp/test_water.xyz | 20 + .../water-test/lammps-nnp/water.data | 785 ++ .../water-test/lammps-nnp/water.data-12 | 28 + .../water-test/lammps-nnp/water.data-36np | 52 + .../water-test/lammps-nnp/water.data-36p | 55 + .../water-test/lammps-nnp/water.data-h2o-12 | 25 + .../water-test/lammps-nnp/water.data-h2o-192 | 205 + .../water-test/lammps-nnp/water.data-h2o-36 | 52 + .../water-test/lammps-nnp/water_charge.data | 8657 +++++++++++++++++ .../water-test/nnp-predict/energy.out | 16 + .../water-test/nnp-predict/hardness.001.data | 1 + .../water-test/nnp-predict/hardness.008.data | 1 + .../water-test/nnp-predict/input.data | 201 + .../water-test/nnp-predict/input.data-1np | 12 + .../water-test/nnp-predict/input.data-1p | 12 + .../water-test/nnp-predict/input.data-36-angs | 40 + .../water-test/nnp-predict/input.data-36p | 45 + .../water-test/nnp-predict/input.data-36s | 45 + .../water-test/nnp-predict/input.data-angs-p | 43 + .../water-test/nnp-predict/input.data-h2o-192 | 201 + .../water-test/nnp-predict/input.data-h2o-768 | 774 ++ .../water-test/nnp-predict/input.nn | 175 + .../water-test/nnp-predict/nnatoms.out | 208 + .../water-test/nnp-predict/nnforces.out | 209 + .../water-test/nnp-predict/nnp-predict.log | 1365 +++ .../water-test/nnp-predict/output.data | 200 + .../water-test/nnp-predict/scaling.data | 54 + .../water-test/nnp-predict/weights.001.data | 691 ++ .../water-test/nnp-predict/weights.008.data | 676 ++ .../water-test/nnp-predict/weightse.001.data | 676 ++ .../water-test/nnp-predict/weightse.008.data | 661 ++ .../carbon-chain/lammps-nnp/carbon-chain.data | 25 - .../carbon-chain/nnp-predict/nnatoms.out | 28 - .../carbon-chain/nnp-predict/output.data | 17 - src/interface/LAMMPS/fix.cpp | 4642 --------- src/interface/LAMMPS/fix_qeq_gaussian.cpp | 1169 --- src/interface/LAMMPS/fix_qeq_gaussian.h | 145 - src/interface/LAMMPS/src/USER-NNP/fix_nnp.cpp | 984 ++ src/interface/LAMMPS/src/USER-NNP/fix_nnp.h | 122 + .../LAMMPS/src/USER-NNP/pair_nnp.cpp | 1230 ++- src/interface/LAMMPS/src/USER-NNP/pair_nnp.h | 117 +- .../LAMMPS/src/USER-NNP/pair_nnp_external.cpp | 3 +- 122 files changed, 27993 insertions(+), 6662 deletions(-) create mode 100644 examples/interface-LAMMPS/4G-examples/.DS_Store create mode 100644 examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/AlAuMgO.data-n2p2 create mode 100644 examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/input.data create mode 100644 examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/input.data-2 rename examples/interface-LAMMPS/{carbon-chain => 4G-examples/carbon-chain2}/.DS_Store (100%) rename examples/interface-LAMMPS/{carbon-chain => 4G-examples/carbon-chain2}/lammps-nnp/.DS_Store (100%) rename examples/interface-LAMMPS/{carbon-chain/lammps-nnp/carbon-chain.data-q0 => 4G-examples/carbon-chain2/lammps-nnp/carbon-chain.data} (100%) rename examples/interface-LAMMPS/{carbon-chain => 4G-examples/carbon-chain2}/lammps-nnp/carbon-chain.data-eg (100%) rename examples/interface-LAMMPS/{carbon-chain => 4G-examples/carbon-chain2}/lammps-nnp/carbon-chain.data-mod (100%) rename examples/interface-LAMMPS/{carbon-chain => 4G-examples/carbon-chain2}/lammps-nnp/carbon-chain.data-n2p2 (100%) rename examples/interface-LAMMPS/{carbon-chain => 4G-examples/carbon-chain2}/lammps-nnp/carbon-chain.data-org (100%) create mode 100644 examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/carbon-chain.data-q0 rename examples/interface-LAMMPS/{carbon-chain => 4G-examples/carbon-chain2}/lammps-nnp/carbon-chain.data-sameq (100%) rename examples/interface-LAMMPS/{carbon-chain => 4G-examples/carbon-chain2}/lammps-nnp/carbond-chain.data (100%) rename examples/interface-LAMMPS/{carbon-chain => 4G-examples/carbon-chain2}/lammps-nnp/md-external.lmp (100%) rename examples/interface-LAMMPS/{carbon-chain => 4G-examples/carbon-chain2}/lammps-nnp/md.lmp (97%) rename examples/interface-LAMMPS/{carbon-chain => 4G-examples/carbon-chain2}/lammps-nnp/nnp-data/debug.out (100%) rename examples/interface-LAMMPS/{carbon-chain => 4G-examples/carbon-chain2}/lammps-nnp/nnp-data/energy.out (100%) rename examples/interface-LAMMPS/{carbon-chain => 4G-examples/carbon-chain2}/lammps-nnp/nnp-data/external.out (100%) rename examples/interface-LAMMPS/{carbon-chain => 4G-examples/carbon-chain2}/lammps-nnp/nnp-data/hardness.001.data (100%) rename examples/interface-LAMMPS/{carbon-chain => 4G-examples/carbon-chain2}/lammps-nnp/nnp-data/hardness.006.data (100%) rename examples/interface-LAMMPS/{carbon-chain => 4G-examples/carbon-chain2}/lammps-nnp/nnp-data/input.data (100%) rename examples/interface-LAMMPS/{carbon-chain => 4G-examples/carbon-chain2}/lammps-nnp/nnp-data/input.data-org (100%) rename examples/interface-LAMMPS/{carbon-chain => 4G-examples/carbon-chain2}/lammps-nnp/nnp-data/input.nn (100%) rename examples/interface-LAMMPS/{carbon-chain => 4G-examples/carbon-chain2}/lammps-nnp/nnp-data/nnatoms.out (100%) rename examples/interface-LAMMPS/{carbon-chain => 4G-examples/carbon-chain2}/lammps-nnp/nnp-data/nnforces.out (61%) rename examples/interface-LAMMPS/{carbon-chain => 4G-examples/carbon-chain2}/lammps-nnp/nnp-data/nnp-predict.log (95%) rename examples/interface-LAMMPS/{carbon-chain => 4G-examples/carbon-chain2}/lammps-nnp/nnp-data/output.data (62%) rename examples/interface-LAMMPS/{carbon-chain => 4G-examples/carbon-chain2}/lammps-nnp/nnp-data/scaling.data (100%) rename examples/interface-LAMMPS/{carbon-chain => 4G-examples/carbon-chain2}/lammps-nnp/nnp-data/structure.out (100%) rename examples/interface-LAMMPS/{carbon-chain => 4G-examples/carbon-chain2}/lammps-nnp/nnp-data/weights.001.data (100%) rename examples/interface-LAMMPS/{carbon-chain => 4G-examples/carbon-chain2}/lammps-nnp/nnp-data/weights.006.data (100%) rename examples/interface-LAMMPS/{carbon-chain => 4G-examples/carbon-chain2}/lammps-nnp/nnp-data/weightse.001.data (100%) rename examples/interface-LAMMPS/{carbon-chain => 4G-examples/carbon-chain2}/lammps-nnp/nnp-data/weightse.006.data (100%) rename examples/interface-LAMMPS/{carbon-chain => 4G-examples/carbon-chain2}/nnp-predict/energy.out (90%) rename examples/interface-LAMMPS/{carbon-chain => 4G-examples/carbon-chain2}/nnp-predict/hardness.001.data (100%) rename examples/interface-LAMMPS/{carbon-chain => 4G-examples/carbon-chain2}/nnp-predict/hardness.006.data (100%) rename examples/interface-LAMMPS/{carbon-chain => 4G-examples/carbon-chain2}/nnp-predict/input.data (100%) rename examples/interface-LAMMPS/{carbon-chain => 4G-examples/carbon-chain2}/nnp-predict/input.nn (100%) create mode 100644 examples/interface-LAMMPS/4G-examples/carbon-chain2/nnp-predict/nnatoms.out rename examples/interface-LAMMPS/{carbon-chain => 4G-examples/carbon-chain2}/nnp-predict/nnforces.out (61%) rename examples/interface-LAMMPS/{carbon-chain => 4G-examples/carbon-chain2}/nnp-predict/nnp-predict.log (89%) create mode 100644 examples/interface-LAMMPS/4G-examples/carbon-chain2/nnp-predict/output.data rename examples/interface-LAMMPS/{carbon-chain => 4G-examples/carbon-chain2}/nnp-predict/scaling.data (100%) rename examples/interface-LAMMPS/{carbon-chain => 4G-examples/carbon-chain2}/nnp-predict/weights.001.data (100%) rename examples/interface-LAMMPS/{carbon-chain => 4G-examples/carbon-chain2}/nnp-predict/weights.006.data (100%) rename examples/interface-LAMMPS/{carbon-chain => 4G-examples/carbon-chain2}/nnp-predict/weightse.001.data (100%) rename examples/interface-LAMMPS/{carbon-chain => 4G-examples/carbon-chain2}/nnp-predict/weightse.006.data (100%) create mode 100644 examples/interface-LAMMPS/4G-examples/water-test/.DS_Store create mode 100644 examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/BUILD_WATER.f create mode 100755 examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/buil_water create mode 100755 examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/build-h2o-xyz create mode 100644 examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/build-h2o.f create mode 100644 examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/data.py create mode 100644 examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/h2o-12.xyz create mode 100644 examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/h2o-192.xyz create mode 100644 examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/h2o-36.xyz create mode 100644 examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/h2o-768.xyz create mode 100644 examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/input.data-12 create mode 100644 examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/input.data-36-angs create mode 100644 examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/input.data-h2o-192 create mode 100644 examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/input.data-h2o-36 create mode 100644 examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/input.data-h2o-768 create mode 100644 examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/log.lammps create mode 100644 examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/md.lmp create mode 100644 examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/nnp-data/hardness.001.data create mode 100644 examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/nnp-data/hardness.008.data create mode 100755 examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/nnp-data/input.nn create mode 100644 examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/nnp-data/log.lammps create mode 100644 examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/nnp-data/scaling.data create mode 100644 examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/nnp-data/weights.001.data create mode 100644 examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/nnp-data/weights.008.data create mode 100644 examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/nnp-data/weightse.001.data create mode 100644 examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/nnp-data/weightse.008.data create mode 100644 examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/test_water.xyz create mode 100644 examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/water.data create mode 100644 examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/water.data-12 create mode 100644 examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/water.data-36np create mode 100644 examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/water.data-36p create mode 100644 examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/water.data-h2o-12 create mode 100644 examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/water.data-h2o-192 create mode 100644 examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/water.data-h2o-36 create mode 100644 examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/water_charge.data create mode 100644 examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/energy.out create mode 100644 examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/hardness.001.data create mode 100644 examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/hardness.008.data create mode 100644 examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/input.data create mode 100644 examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/input.data-1np create mode 100644 examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/input.data-1p create mode 100644 examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/input.data-36-angs create mode 100644 examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/input.data-36p create mode 100644 examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/input.data-36s create mode 100644 examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/input.data-angs-p create mode 100644 examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/input.data-h2o-192 create mode 100644 examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/input.data-h2o-768 create mode 100755 examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/input.nn create mode 100644 examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/nnatoms.out create mode 100644 examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/nnforces.out create mode 100644 examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/nnp-predict.log create mode 100644 examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/output.data create mode 100644 examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/scaling.data create mode 100644 examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/weights.001.data create mode 100644 examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/weights.008.data create mode 100644 examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/weightse.001.data create mode 100644 examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/weightse.008.data delete mode 100644 examples/interface-LAMMPS/carbon-chain/lammps-nnp/carbon-chain.data delete mode 100644 examples/interface-LAMMPS/carbon-chain/nnp-predict/nnatoms.out delete mode 100644 examples/interface-LAMMPS/carbon-chain/nnp-predict/output.data delete mode 100644 src/interface/LAMMPS/fix.cpp delete mode 100644 src/interface/LAMMPS/fix_qeq_gaussian.cpp delete mode 100644 src/interface/LAMMPS/fix_qeq_gaussian.h create mode 100644 src/interface/LAMMPS/src/USER-NNP/fix_nnp.cpp create mode 100644 src/interface/LAMMPS/src/USER-NNP/fix_nnp.h diff --git a/examples/interface-LAMMPS/4G-examples/.DS_Store b/examples/interface-LAMMPS/4G-examples/.DS_Store new file mode 100644 index 0000000000000000000000000000000000000000..60b42d0feeecd21dea32ecb0182d6cb5e83ece39 GIT binary patch literal 8196 zcmeHMTWnNC82*DlnOT3UOfX^RE77Yn6Sh}+T&h4$>8Lwn-sIc3k; zU7*%9#%rR+c!`M@jNwg;i4R7Jk6xo8AqJzw@Sra~8jU7C8UHzRwt>=pGunhR$;>x1 z|NJxO|L2>T{JQ{vy(z5)pb`KWWr0cw6>B6R7x}i7=l2v4BIyGpp%Glr!J#rpfd>K) z1Re-H5O^T)zY&040SHA1;3cY4 z9N_6he2n_IEYVY?Ic4;KzAE}521<33N5pW#sE^AMr8=Ng2lQ7)KSDuob<&G?!vUib zgEH_y;DOscAdXKlWI*-e_M77Oc*a?Xn|7S!SKu_gbxd{V;(mR^w#}8g8b5C6nQ5h>&$e9Eu=J#-Y-l03jh%~l#HZL_q7F*ieTN)xQ&FvjaOPp=1ZP`CKGk@;< z;-gECy(Mi#|DJ%-RW@J9Ww7a_`=r5nuVoGXA!{(_C85E?Lr10+CFST3>!#`&X}w={ zb!S>Bb;$C;gl!#5>S?laEMc3ed5a`v3Dr!bXt3U6nla~7{ z(iMHvO1aQKy5JhNo7O|(vKz2||NXtQi7;-v{e0~~+>n1lpa#Qx{td3XU{hl_9t zK7dc)3-}VghHv01T!)|F7x)c+hdLkvnAf3+L~vTsOz8Ayi;pYH#~6gQ1Aaj-Rm0#U(3qxs@QUOO9SMgOK_l6`r$;5ZyUAPRN69=!tcW?uKhF{??VqXDn#;wG?9ax27+>Lcuk9)8I+p&XKxQ}?) zj{|rJ2Z@U@9K|sl#|ez1MogT=IXpv5Oko-`xQvezAD_af@kL_f%lHbuN}Rm7ih+Y! z?n%V=axpL+OIoIF&5}IJ-dk0J*81~6zWk(05&u7!`}hC#_u;`81s(`I@UM9Q3;JXI zy)<2}t6Rj{5y~@^MH1tdC3-4Uc;Psq7mgFI{9#D-2n`iFQ6HBjQV*s7{D*+x{SV%M Jk9l`?@eehy>SF)^ literal 0 HcmV?d00001 diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/AlAuMgO.data b/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/AlAuMgO.data index 009c935ce2..56e401a7e3 100644 --- a/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/AlAuMgO.data +++ b/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/AlAuMgO.data @@ -1,4 +1,4 @@ -MgO with Al/Au, first structure from input.data (wrapped into box) +gO with Al/Au, first structure from input.data (wrapped into box) 110 atoms diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/AlAuMgO.data-n2p2 b/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/AlAuMgO.data-n2p2 new file mode 100644 index 0000000000..009c935ce2 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/AlAuMgO.data-n2p2 @@ -0,0 +1,125 @@ +MgO with Al/Au, first structure from input.data (wrapped into box) + +110 atoms + +4 atom types + +#0.0 1.7097166001000002E+01 xlo xhi +#0.0 1.7097166001000002E+01 ylo yhi +#0.0 5.0000000000999997E+01 zlo zhi +-1.0 1.6097166001000002E+01 xlo xhi +-1.0 1.6097166001000002E+01 ylo yhi +-1.0 4.0000000000999997E+01 zlo zhi + +Atoms + +1 2 0.0 -1.9775793498e-02 -6.4032231288e-02 2.0026111119e+01 +2 1 0.0 2.8784590473e+00 2.8904829958e+00 2.0053576907e+01 +3 1 0.0 7.2652159693e-02 -1.6211222263e-02 2.4043132172e+01 +4 2 0.0 2.8780260733e+00 2.8998185635e+00 2.4032640394e+01 +5 2 0.0 -5.6795412231e-02 -2.2440590601e-02 2.8111288946e+01 +6 1 0.0 2.8421666140e+00 2.8834652149e+00 2.8032859289e+01 +7 1 0.0 6.5214500558e-02 -3.8745751143e-02 3.2113867333e+01 +8 2 0.0 2.8332198764e+00 2.7977822229e+00 3.2113907679e+01 +9 3 0.0 1.9864553928e-02 1.0486013922e-02 3.6088078099e+01 +10 1 0.0 2.7981764575e+00 2.8796998036e+00 3.6124511960e+01 +11 1 0.0 -8.4521774292e-03 -2.2604637714e-02 4.0153894391e+01 +12 2 0.0 2.8234702698e+00 2.8619477366e+00 4.0124676317e+01 +13 2 0.0 -1.3119630546e-02 5.6888413584e+00 2.0013899747e+01 +14 1 0.0 2.8848335277e+00 8.5308909417e+00 1.9989943256e+01 +15 1 0.0 1.8241298201e-02 5.6837552365e+00 2.4026099826e+01 +16 2 0.0 2.9361062157e+00 8.4795591997e+00 2.4082757439e+01 +17 2 0.0 1.6188356579e-02 5.6698041265e+00 2.8051270020e+01 +18 1 0.0 2.8977599905e+00 8.5660735578e+00 2.8036115495e+01 +19 1 0.0 9.8433937020e-04 5.6927154290e+00 3.2118501962e+01 +20 2 0.0 2.8073628502e+00 8.5498039808e+00 3.2128399704e+01 +21 2 0.0 -5.0996334501e-02 5.7492786883e+00 3.6121753734e+01 +22 1 0.0 2.9059518581e+00 8.5723518134e+00 3.6118083754e+01 +23 1 0.0 5.2199900983e-04 5.6455106974e+00 4.0180597258e+01 +24 2 0.0 2.8610732470e+00 8.5614353199e+00 4.0139419524e+01 +25 2 0.0 -3.9339238487e-02 1.1415957378e+01 1.9959977720e+01 +26 1 0.0 2.9183726113e+00 1.4291678042e+01 1.9988445497e+01 +27 1 0.0 -2.1271587207e-02 1.1421205582e+01 2.4027048544e+01 +28 2 0.0 2.9026486927e+00 1.4185336528e+01 2.4050086987e+01 +29 2 0.0 -5.1509735258e-02 1.1382810885e+01 2.8094293015e+01 +30 1 0.0 2.9119668371e+00 1.4181088046e+01 2.8044752601e+01 +31 1 0.0 1.0413278368e-02 1.1323763827e+01 3.2100372838e+01 +32 2 0.0 2.7888050607e+00 1.4200832470e+01 3.2081624640e+01 +33 2 0.0 -5.2366574815e-03 1.1380297134e+01 3.6148026784e+01 +34 1 0.0 2.8964801357e+00 1.4225437477e+01 3.6102833042e+01 +35 1 0.0 -4.8130810704e-02 1.1455866520e+01 4.0155035313e+01 +36 2 0.0 2.8743271236e+00 1.4294384262e+01 4.0132651036e+01 +37 2 0.0 5.7360837333e+00 -1.4033161883e-02 2.0040227467e+01 +38 1 0.0 8.5193853072e+00 2.8764031199e+00 1.9994398985e+01 +39 1 0.0 5.6375475999e+00 -4.0667772549e-02 2.4029267612e+01 +40 2 0.0 8.5444746323e+00 2.8328648158e+00 2.4073209126e+01 +41 2 0.0 5.6374929679e+00 8.9788629595e-03 2.8040190972e+01 +42 1 0.0 8.5205746819e+00 2.8135749087e+00 2.8097702553e+01 +43 1 0.0 5.7090540565e+00 1.6821528168e-02 3.2068389906e+01 +44 2 0.0 8.5099907612e+00 2.8387661466e+00 3.2089405586e+01 +45 2 0.0 5.7491607505e+00 2.6551802873e-02 3.6161801185e+01 +46 1 0.0 8.5696933090e+00 2.8243981820e+00 3.6095548904e+01 +47 1 0.0 5.6004605747e+00 -3.9012674939e-02 4.0102869653e+01 +48 2 0.0 8.5839177868e+00 2.8525893410e+00 4.0129186941e+01 +49 2 0.0 5.6735244868e+00 5.6849201959e+00 1.9979804725e+01 +50 1 0.0 8.5832999976e+00 8.5656793232e+00 1.9987182839e+01 +51 1 0.0 5.7075209596e+00 5.6897493150e+00 2.4036549652e+01 +52 2 0.0 8.6020291474e+00 8.5486919149e+00 2.3965788409e+01 +53 2 0.0 5.7493104546e+00 5.6905967816e+00 2.8035716479e+01 +54 1 0.0 8.5305642648e+00 8.5336383576e+00 2.8041326565e+01 +55 1 0.0 5.6467260935e+00 5.6755829275e+00 3.2090861072e+01 +56 2 0.0 8.5337005863e+00 8.5466174493e+00 3.2081751157e+01 +57 3 0.0 5.6610188849e+00 5.6993559450e+00 3.6064080941e+01 +58 1 0.0 8.5010303798e+00 8.5362875267e+00 3.6131963187e+01 +59 1 0.0 5.6984002350e+00 5.7462274801e+00 4.0178786901e+01 +60 2 0.0 8.5592887234e+00 8.5947597306e+00 4.0146193152e+01 +61 2 0.0 5.6032739042e+00 1.1399683984e+01 1.9913916443e+01 +62 1 0.0 8.5029228270e+00 1.4343324046e+01 2.0023014406e+01 +63 1 0.0 5.6720512753e+00 1.1358988262e+01 2.4060251956e+01 +64 2 0.0 8.5254411798e+00 1.4231011829e+01 2.4012346344e+01 +65 2 0.0 5.7426630600e+00 1.1378874680e+01 2.8023933603e+01 +66 1 0.0 8.6362523685e+00 1.4255022857e+01 2.8036097202e+01 +67 1 0.0 5.7117658322e+00 1.1454697101e+01 3.2073160784e+01 +68 2 0.0 8.5246584175e+00 1.4270581047e+01 3.2102696917e+01 +69 2 0.0 5.7186666391e+00 1.1422359335e+01 3.6101213660e+01 +70 1 0.0 8.5627598477e+00 1.4273198941e+01 3.6166519038e+01 +71 1 0.0 5.7264381750e+00 1.1398781375e+01 4.0260042284e+01 +72 2 0.0 8.5102664156e+00 1.4232221424e+01 4.0091178051e+01 +73 2 0.0 1.1401532344e+01 4.5076087540e-02 2.0029059110e+01 +74 1 0.0 1.4239757122e+01 2.8608573080e+00 1.9951038844e+01 +75 1 0.0 1.1393443466e+01 -4.2770168300e-04 2.4001081706e+01 +76 2 0.0 1.4231685554e+01 2.8864018680e+00 2.4021645383e+01 +77 2 0.0 1.1402686003e+01 3.9371628390e-02 2.8113584925e+01 +78 1 0.0 1.4244927525e+01 2.8375641675e+00 2.8036863637e+01 +79 1 0.0 1.1395989211e+01 4.7920427509e-03 3.2086785538e+01 +80 2 0.0 1.4238799238e+01 2.8820363931e+00 3.2090336900e+01 +81 2 0.0 1.1420507253e+01 1.8697459157e-02 3.6120652572e+01 +82 1 0.0 1.4268517750e+01 2.8561106375e+00 3.6168027133e+01 +83 1 0.0 1.1414591957e+01 -8.2592458544e-02 4.0173253651e+01 +84 2 0.0 1.4256298422e+01 2.8717039194e+00 4.0140854601e+01 +85 2 0.0 1.1393721861e+01 5.7236951244e+00 2.0010035088e+01 +86 1 0.0 1.4257639788e+01 8.4981605285e+00 1.9925047364e+01 +87 1 0.0 1.1373306754e+01 5.7232945403e+00 2.3983895820e+01 +88 2 0.0 1.4251016393e+01 8.5961130012e+00 2.4011062539e+01 +89 2 0.0 1.1392303111e+01 5.6922237034e+00 2.8086502355e+01 +90 1 0.0 1.4307995467e+01 8.5052796177e+00 2.8127594522e+01 +91 1 0.0 1.1467787838e+01 5.7303018143e+00 3.2140124452e+01 +92 2 0.0 1.4223684114e+01 8.5394621152e+00 3.2083417385e+01 +93 2 0.0 1.1398360231e+01 5.6984501048e+00 3.6109137659e+01 +94 1 0.0 1.4243599161e+01 8.4926708934e+00 3.6111924268e+01 +95 1 0.0 1.1387116342e+01 5.7224672938e+00 4.0150551843e+01 +96 2 0.0 1.4251826367e+01 8.5541300360e+00 4.0169736719e+01 +97 2 0.0 1.1397087406e+01 1.1432029951e+01 1.9991521329e+01 +98 1 0.0 1.4222100486e+01 1.4237423386e+01 1.9890837446e+01 +99 1 0.0 1.1397172085e+01 1.1362254484e+01 2.4106729256e+01 +100 2 0.0 1.4223050564e+01 1.4272733426e+01 2.4026767277e+01 +101 2 0.0 1.1412415162e+01 1.1398466358e+01 2.8036581274e+01 +102 1 0.0 1.4265352610e+01 1.4216093689e+01 2.8052093903e+01 +103 1 0.0 1.1401696599e+01 1.1369599225e+01 3.2083243398e+01 +104 2 0.0 1.4233083328e+01 1.4215807831e+01 3.2083725032e+01 +105 3 0.0 1.1446195847e+01 1.1455486685e+01 3.6062830566e+01 +106 1 0.0 1.4275939497e+01 1.4231407235e+01 3.6076973257e+01 +107 1 0.0 1.1412436308e+01 1.1399368513e+01 4.0122450030e+01 +108 2 0.0 1.4206953179e+01 1.4201432515e+01 4.0151366429e+01 +109 4 0.0 2.7674441650e+00 3.2676547854e+00 1.5266538963e+01 +110 4 0.0 2.7884963173e+00 3.1844017731e+00 1.0716139442e+01 diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/input.data b/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/input.data new file mode 100644 index 0000000000..86e0d41591 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/input.data @@ -0,0 +1,122 @@ +MgO with Al/Au, first structure from input.data (wrapped into box) + +110 atoms + +4 atom types + +0.0 1.7097166001000002E+01 xlo xhi +0.0 1.7097166001000002E+01 ylo yhi +0.0 5.0000000000999997E+01 zlo zhi + +Atoms + +1 2 0.0 -1.9775793498e-02 -6.4032231288e-02 2.0026111119e+01 +2 1 0.0 2.8784590473e+00 2.8904829958e+00 2.0053576907e+01 +3 1 0.0 7.2652159693e-02 -1.6211222263e-02 2.4043132172e+01 +4 2 0.0 2.8780260733e+00 2.8998185635e+00 2.4032640394e+01 +5 2 0.0 -5.6795412231e-02 -2.2440590601e-02 2.8111288946e+01 +6 1 0.0 2.8421666140e+00 2.8834652149e+00 2.8032859289e+01 +7 1 0.0 6.5214500558e-02 -3.8745751143e-02 3.2113867333e+01 +8 2 0.0 2.8332198764e+00 2.7977822229e+00 3.2113907679e+01 +9 3 0.0 1.9864553928e-02 1.0486013922e-02 3.6088078099e+01 +10 1 0.0 2.7981764575e+00 2.8796998036e+00 3.6124511960e+01 +11 1 0.0 -8.4521774292e-03 -2.2604637714e-02 4.0153894391e+01 +12 2 0.0 2.8234702698e+00 2.8619477366e+00 4.0124676317e+01 +13 2 0.0 -1.3119630546e-02 5.6888413584e+00 2.0013899747e+01 +14 1 0.0 2.8848335277e+00 8.5308909417e+00 1.9989943256e+01 +15 1 0.0 1.8241298201e-02 5.6837552365e+00 2.4026099826e+01 +16 2 0.0 2.9361062157e+00 8.4795591997e+00 2.4082757439e+01 +17 2 0.0 1.6188356579e-02 5.6698041265e+00 2.8051270020e+01 +18 1 0.0 2.8977599905e+00 8.5660735578e+00 2.8036115495e+01 +19 1 0.0 9.8433937020e-04 5.6927154290e+00 3.2118501962e+01 +20 2 0.0 2.8073628502e+00 8.5498039808e+00 3.2128399704e+01 +21 2 0.0 -5.0996334501e-02 5.7492786883e+00 3.6121753734e+01 +22 1 0.0 2.9059518581e+00 8.5723518134e+00 3.6118083754e+01 +23 1 0.0 5.2199900983e-04 5.6455106974e+00 4.0180597258e+01 +24 2 0.0 2.8610732470e+00 8.5614353199e+00 4.0139419524e+01 +25 2 0.0 -3.9339238487e-02 1.1415957378e+01 1.9959977720e+01 +26 1 0.0 2.9183726113e+00 1.4291678042e+01 1.9988445497e+01 +27 1 0.0 -2.1271587207e-02 1.1421205582e+01 2.4027048544e+01 +28 2 0.0 2.9026486927e+00 1.4185336528e+01 2.4050086987e+01 +29 2 0.0 -5.1509735258e-02 1.1382810885e+01 2.8094293015e+01 +30 1 0.0 2.9119668371e+00 1.4181088046e+01 2.8044752601e+01 +31 1 0.0 1.0413278368e-02 1.1323763827e+01 3.2100372838e+01 +32 2 0.0 2.7888050607e+00 1.4200832470e+01 3.2081624640e+01 +33 2 0.0 -5.2366574815e-03 1.1380297134e+01 3.6148026784e+01 +34 1 0.0 2.8964801357e+00 1.4225437477e+01 3.6102833042e+01 +35 1 0.0 -4.8130810704e-02 1.1455866520e+01 4.0155035313e+01 +36 2 0.0 2.8743271236e+00 1.4294384262e+01 4.0132651036e+01 +37 2 0.0 5.7360837333e+00 -1.4033161883e-02 2.0040227467e+01 +38 1 0.0 8.5193853072e+00 2.8764031199e+00 1.9994398985e+01 +39 1 0.0 5.6375475999e+00 -4.0667772549e-02 2.4029267612e+01 +40 2 0.0 8.5444746323e+00 2.8328648158e+00 2.4073209126e+01 +41 2 0.0 5.6374929679e+00 8.9788629595e-03 2.8040190972e+01 +42 1 0.0 8.5205746819e+00 2.8135749087e+00 2.8097702553e+01 +43 1 0.0 5.7090540565e+00 1.6821528168e-02 3.2068389906e+01 +44 2 0.0 8.5099907612e+00 2.8387661466e+00 3.2089405586e+01 +45 2 0.0 5.7491607505e+00 2.6551802873e-02 3.6161801185e+01 +46 1 0.0 8.5696933090e+00 2.8243981820e+00 3.6095548904e+01 +47 1 0.0 5.6004605747e+00 -3.9012674939e-02 4.0102869653e+01 +48 2 0.0 8.5839177868e+00 2.8525893410e+00 4.0129186941e+01 +49 2 0.0 5.6735244868e+00 5.6849201959e+00 1.9979804725e+01 +50 1 0.0 8.5832999976e+00 8.5656793232e+00 1.9987182839e+01 +51 1 0.0 5.7075209596e+00 5.6897493150e+00 2.4036549652e+01 +52 2 0.0 8.6020291474e+00 8.5486919149e+00 2.3965788409e+01 +53 2 0.0 5.7493104546e+00 5.6905967816e+00 2.8035716479e+01 +54 1 0.0 8.5305642648e+00 8.5336383576e+00 2.8041326565e+01 +55 1 0.0 5.6467260935e+00 5.6755829275e+00 3.2090861072e+01 +56 2 0.0 8.5337005863e+00 8.5466174493e+00 3.2081751157e+01 +57 3 0.0 5.6610188849e+00 5.6993559450e+00 3.6064080941e+01 +58 1 0.0 8.5010303798e+00 8.5362875267e+00 3.6131963187e+01 +59 1 0.0 5.6984002350e+00 5.7462274801e+00 4.0178786901e+01 +60 2 0.0 8.5592887234e+00 8.5947597306e+00 4.0146193152e+01 +61 2 0.0 5.6032739042e+00 1.1399683984e+01 1.9913916443e+01 +62 1 0.0 8.5029228270e+00 1.4343324046e+01 2.0023014406e+01 +63 1 0.0 5.6720512753e+00 1.1358988262e+01 2.4060251956e+01 +64 2 0.0 8.5254411798e+00 1.4231011829e+01 2.4012346344e+01 +65 2 0.0 5.7426630600e+00 1.1378874680e+01 2.8023933603e+01 +66 1 0.0 8.6362523685e+00 1.4255022857e+01 2.8036097202e+01 +67 1 0.0 5.7117658322e+00 1.1454697101e+01 3.2073160784e+01 +68 2 0.0 8.5246584175e+00 1.4270581047e+01 3.2102696917e+01 +69 2 0.0 5.7186666391e+00 1.1422359335e+01 3.6101213660e+01 +70 1 0.0 8.5627598477e+00 1.4273198941e+01 3.6166519038e+01 +71 1 0.0 5.7264381750e+00 1.1398781375e+01 4.0260042284e+01 +72 2 0.0 8.5102664156e+00 1.4232221424e+01 4.0091178051e+01 +73 2 0.0 1.1401532344e+01 4.5076087540e-02 2.0029059110e+01 +74 1 0.0 1.4239757122e+01 2.8608573080e+00 1.9951038844e+01 +75 1 0.0 1.1393443466e+01 -4.2770168300e-04 2.4001081706e+01 +76 2 0.0 1.4231685554e+01 2.8864018680e+00 2.4021645383e+01 +77 2 0.0 1.1402686003e+01 3.9371628390e-02 2.8113584925e+01 +78 1 0.0 1.4244927525e+01 2.8375641675e+00 2.8036863637e+01 +79 1 0.0 1.1395989211e+01 4.7920427509e-03 3.2086785538e+01 +80 2 0.0 1.4238799238e+01 2.8820363931e+00 3.2090336900e+01 +81 2 0.0 1.1420507253e+01 1.8697459157e-02 3.6120652572e+01 +82 1 0.0 1.4268517750e+01 2.8561106375e+00 3.6168027133e+01 +83 1 0.0 1.1414591957e+01 -8.2592458544e-02 4.0173253651e+01 +84 2 0.0 1.4256298422e+01 2.8717039194e+00 4.0140854601e+01 +85 2 0.0 1.1393721861e+01 5.7236951244e+00 2.0010035088e+01 +86 1 0.0 1.4257639788e+01 8.4981605285e+00 1.9925047364e+01 +87 1 0.0 1.1373306754e+01 5.7232945403e+00 2.3983895820e+01 +88 2 0.0 1.4251016393e+01 8.5961130012e+00 2.4011062539e+01 +89 2 0.0 1.1392303111e+01 5.6922237034e+00 2.8086502355e+01 +90 1 0.0 1.4307995467e+01 8.5052796177e+00 2.8127594522e+01 +91 1 0.0 1.1467787838e+01 5.7303018143e+00 3.2140124452e+01 +92 2 0.0 1.4223684114e+01 8.5394621152e+00 3.2083417385e+01 +93 2 0.0 1.1398360231e+01 5.6984501048e+00 3.6109137659e+01 +94 1 0.0 1.4243599161e+01 8.4926708934e+00 3.6111924268e+01 +95 1 0.0 1.1387116342e+01 5.7224672938e+00 4.0150551843e+01 +96 2 0.0 1.4251826367e+01 8.5541300360e+00 4.0169736719e+01 +97 2 0.0 1.1397087406e+01 1.1432029951e+01 1.9991521329e+01 +98 1 0.0 1.4222100486e+01 1.4237423386e+01 1.9890837446e+01 +99 1 0.0 1.1397172085e+01 1.1362254484e+01 2.4106729256e+01 +100 2 0.0 1.4223050564e+01 1.4272733426e+01 2.4026767277e+01 +101 2 0.0 1.1412415162e+01 1.1398466358e+01 2.8036581274e+01 +102 1 0.0 1.4265352610e+01 1.4216093689e+01 2.8052093903e+01 +103 1 0.0 1.1401696599e+01 1.1369599225e+01 3.2083243398e+01 +104 2 0.0 1.4233083328e+01 1.4215807831e+01 3.2083725032e+01 +105 3 0.0 1.1446195847e+01 1.1455486685e+01 3.6062830566e+01 +106 1 0.0 1.4275939497e+01 1.4231407235e+01 3.6076973257e+01 +107 1 0.0 1.1412436308e+01 1.1399368513e+01 4.0122450030e+01 +108 2 0.0 1.4206953179e+01 1.4201432515e+01 4.0151366429e+01 +109 4 0.0 2.7674441650e+00 3.2676547854e+00 1.5266538963e+01 +110 4 0.0 2.7884963173e+00 3.1844017731e+00 1.0716139442e+01 diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/log.lammps b/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/log.lammps index a1477998c2..0f04ff87cf 100644 --- a/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/log.lammps +++ b/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/log.lammps @@ -8,9 +8,9 @@ LAMMPS (29 Oct 2020) ############################################################################### clear # Configuration files -variable cfgFile string "AlAuMgO.data" +variable cfgFile string "input.data" # Timesteps -variable numSteps equal 5 +variable numSteps equal 0 variable dt equal 0.0005 # NN variable nnpCutoff equal 8.01 @@ -27,14 +27,15 @@ variable mass_Au equal 196.96657 units metal boundary p p p atom_style charge +atom_modify map yes read_data ${cfgFile} -read_data AlAuMgO.data +read_data input.data Reading data file ... orthogonal box = (0.0000000 0.0000000 0.0000000) to (17.097166 17.097166 50.000000) 1 by 1 by 1 MPI processor grid reading atoms ... 110 atoms - read_data CPU = 0.004 seconds + read_data CPU = 0.006 seconds mass 1 ${mass_O} mass 1 15.9994 mass 2 ${mass_Mg} @@ -45,16 +46,19 @@ mass 4 ${mass_Au} mass 4 196.96657 timestep ${dt} timestep 0.0005 +velocity all create 300.0 12345 thermo 1 +neighbor 0.0 bin + ############################################################################### # NN ############################################################################### -pair_style nnp dir ${nnpDir} showew no showewsum 10 resetew no maxew 100 cflength 1.0 cfenergy 1.0 emap "1:O,2:Mg,3:Al,4:Au" -pair_style nnp dir nnp-data showew no showewsum 10 resetew no maxew 100 cflength 1.0 cfenergy 1.0 emap "1:O,2:Mg,3:Al,4:Au" +pair_style nnp dir ${nnpDir} showew yes showewsum 10 resetew no maxew 1000000 cflength 1.0 cfenergy 1.0 emap "1:O,2:Mg,3:Al,4:Au" +pair_style nnp dir nnp-data showew yes showewsum 10 resetew no maxew 1000000 cflength 1.0 cfenergy 1.0 emap "1:O,2:Mg,3:Al,4:Au" pair_coeff * * ${nnpCutoff} pair_coeff * * 8.01 -fix 1 all nnp 1 1.0 2.0 1.0e-6 nnp +fix 1 all nnp 1 1.0e-4 1.0e-4 1.0e-2 50 nnp ############################################################################### # INTEGRATOR @@ -66,18 +70,18 @@ fix INT all nve # SIMULATION ############################################################################### run ${numSteps} -run 5 +run 0 ******************************************************************************* WELCOME TO n²p², A SOFTWARE PACKAGE FOR NEURAL NETWORK POTENTIALS! ------------------------------------------------------------------ -n²p² version : v2.1.1-60-g4879eaf +n²p² version : v2.1.1-64-g2a23f3c ------------------------------------------------------------ Git branch : 4G-HDNNP-prediction -Git revision : 4879eaf6b871d899aeddd6392607574370819da2 -Compile date/time : May 9 2021 19:04:23 +Git revision : 2a23f3c1c22f39ccd382d9112ddc376edd242797 +Compile date/time : Aug 30 2021 20:10:57 ------------------------------------------------------------ Please cite the following papers when publishing results obtained with n²p²: @@ -1253,9 +1257,9 @@ Setting weights for element Au from file: nnp-data/weights.079.data *** SETUP: LAMMPS INTERFACE *************************************************** -Individual extrapolation warnings will not be shown. +Individual extrapolation warnings will be shown. Extrapolation warning summary will be shown every 10 timesteps. -The simulation will be stopped when 100 extrapolation warnings are exceeded. +The simulation will be stopped when 1000000 extrapolation warnings are exceeded. Extrapolation warnings are accumulated over all time steps. ------------------------------------------------------------------------------- CAUTION: If the LAMMPS unit system differs from the one used @@ -1289,9 +1293,9 @@ NNP setup for LAMMPS completed. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 10.01 - ghost atom cutoff = 10.01 - binsize = 5.005, bins = 4 4 10 + master list distance cutoff = 8.01 + ghost atom cutoff = 8.01 + binsize = 4.005, bins = 5 5 13 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair nnp, perpetual attributes: full, newton on @@ -1299,84 +1303,84 @@ Neighbor list info ... stencil: full/bin/3d bin: standard (2) fix nnp, perpetual - attributes: half, newton off, ghost - pair build: half/bin/newtoff/ghost - stencil: half/ghost/bin/3d/newtoff + attributes: full, newton off, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d bin: standard WARNING: Structure 0 Atom 0 : 1 neighbors. Atom 0 (Au) chi: 1.25471471E+00 Atom 1 (Au) chi: 1.29070142E+00 Atom 2 ( O) chi: 5.82485715E+00 -Atom 3 (Mg) chi: -3.96766886E+00 -Atom 4 ( O) chi: 6.56287110E+00 -Atom 5 (Mg) chi: -3.89886604E+00 -Atom 6 (Mg) chi: -4.60376968E+00 -Atom 7 ( O) chi: 6.54549954E+00 -Atom 8 ( O) chi: 6.55123306E+00 -Atom 9 ( O) chi: 6.56849355E+00 -Atom 10 (Mg) chi: -4.58090247E+00 -Atom 11 ( O) chi: 6.55375543E+00 -Atom 12 ( O) chi: 6.54013276E+00 -Atom 13 (Mg) chi: -4.81186189E+00 -Atom 14 (Mg) chi: -4.16601563E+00 -Atom 15 ( O) chi: 6.55805423E+00 -Atom 16 (Mg) chi: -4.73406116E+00 -Atom 17 (Mg) chi: -4.31669771E+00 -Atom 18 (Mg) chi: -4.79986159E+00 +Atom 3 ( O) chi: 6.56287110E+00 +Atom 4 (Mg) chi: -4.60376968E+00 +Atom 5 ( O) chi: 6.54549954E+00 +Atom 6 ( O) chi: 6.55123306E+00 +Atom 7 (Mg) chi: -3.96766886E+00 +Atom 8 (Mg) chi: -4.58090247E+00 +Atom 9 (Mg) chi: -3.89886604E+00 +Atom 10 ( O) chi: 6.55375543E+00 +Atom 11 (Mg) chi: -4.81186189E+00 +Atom 12 ( O) chi: 6.56849355E+00 +Atom 13 (Mg) chi: -4.73406116E+00 +Atom 14 (Mg) chi: -4.79986159E+00 +Atom 15 ( O) chi: 6.54013276E+00 +Atom 16 (Mg) chi: -4.16601563E+00 +Atom 17 ( O) chi: 6.55805423E+00 +Atom 18 (Mg) chi: -4.31669771E+00 Atom 19 ( O) chi: 6.51095031E+00 Atom 20 (Mg) chi: -3.41145322E+00 -Atom 21 ( O) chi: 5.83026013E+00 -Atom 22 (Mg) chi: -3.57085493E+00 -Atom 23 ( O) chi: 5.81162891E+00 -Atom 24 (Mg) chi: -3.56406796E+00 -Atom 25 (Mg) chi: -3.49235461E+00 -Atom 26 ( O) chi: 5.83491908E+00 -Atom 27 (Mg) chi: -3.45899741E+00 -Atom 28 ( O) chi: 5.82039553E+00 +Atom 21 (Mg) chi: -3.57085493E+00 +Atom 22 (Mg) chi: -3.56406796E+00 +Atom 23 ( O) chi: 5.83026013E+00 +Atom 24 (Mg) chi: -3.49235461E+00 +Atom 25 ( O) chi: 5.81162891E+00 +Atom 26 ( O) chi: 5.82039553E+00 +Atom 27 ( O) chi: 5.83491908E+00 +Atom 28 (Mg) chi: -3.45899741E+00 Atom 29 ( O) chi: 5.80542344E+00 -Atom 30 (Mg) chi: -3.57860584E+00 -Atom 31 ( O) chi: 5.88034992E+00 -Atom 32 (Mg) chi: -3.41756216E+00 -Atom 33 ( O) chi: 5.83606444E+00 -Atom 34 (Mg) chi: -3.53246594E+00 -Atom 35 ( O) chi: 5.82231273E+00 -Atom 36 ( O) chi: 5.86325585E+00 +Atom 30 ( O) chi: 5.86325585E+00 +Atom 31 (Mg) chi: -3.57860584E+00 +Atom 32 ( O) chi: 5.88034992E+00 +Atom 33 (Mg) chi: -3.41756216E+00 +Atom 34 ( O) chi: 5.83606444E+00 +Atom 35 (Mg) chi: -3.53246594E+00 +Atom 36 ( O) chi: 5.82231273E+00 Atom 37 (Mg) chi: -3.57164516E+00 Atom 38 ( O) chi: 5.84180216E+00 -Atom 39 (Mg) chi: -3.48615935E+00 -Atom 40 (Mg) chi: -3.48678097E+00 -Atom 41 ( O) chi: 5.74058701E+00 -Atom 42 (Mg) chi: -3.52155941E+00 -Atom 43 ( O) chi: 5.27757457E+00 -Atom 44 ( O) chi: 5.80232986E+00 -Atom 45 ( O) chi: 5.75377524E+00 -Atom 46 (Mg) chi: -3.60318432E+00 -Atom 47 (Mg) chi: -3.46842566E+00 -Atom 48 ( O) chi: 5.72098287E+00 -Atom 49 (Mg) chi: -3.60250637E+00 -Atom 50 (Mg) chi: -3.47506674E+00 -Atom 51 ( O) chi: 5.80504839E+00 -Atom 52 (Mg) chi: -3.67232806E+00 -Atom 53 ( O) chi: 5.86746946E+00 -Atom 54 (Mg) chi: -3.60314482E+00 -Atom 55 ( O) chi: 5.71668529E+00 -Atom 56 ( O) chi: 5.82719702E+00 -Atom 57 (Mg) chi: -3.57490705E+00 -Atom 58 (Mg) chi: -3.42979674E+00 -Atom 59 (Mg) chi: -3.49800507E+00 -Atom 60 ( O) chi: 5.83346523E+00 -Atom 61 ( O) chi: 5.73137600E+00 -Atom 62 (Mg) chi: -3.49692417E+00 -Atom 63 ( O) chi: 5.26875358E+00 -Atom 64 ( O) chi: 5.26606196E+00 -Atom 65 ( O) chi: 5.85519667E+00 -Atom 66 (Mg) chi: -3.58089748E+00 -Atom 67 ( O) chi: 5.86824031E+00 +Atom 39 (Mg) chi: -3.52155941E+00 +Atom 40 ( O) chi: 5.80232986E+00 +Atom 41 (Mg) chi: -3.47506674E+00 +Atom 42 ( O) chi: 5.80504839E+00 +Atom 43 (Mg) chi: -3.48678097E+00 +Atom 44 (Mg) chi: -3.46842566E+00 +Atom 45 ( O) chi: 5.82719702E+00 +Atom 46 (Mg) chi: -3.60250637E+00 +Atom 47 ( O) chi: 5.83346523E+00 +Atom 48 ( O) chi: 5.86746946E+00 +Atom 49 (Mg) chi: -3.42979674E+00 +Atom 50 (Mg) chi: -3.46696650E+00 +Atom 51 (Mg) chi: -3.49800507E+00 +Atom 52 ( O) chi: 5.85519667E+00 +Atom 53 ( O) chi: 5.86824031E+00 +Atom 54 (Mg) chi: -3.56861760E+00 +Atom 55 ( O) chi: 5.81116471E+00 +Atom 56 (Mg) chi: -3.48615935E+00 +Atom 57 ( O) chi: 5.75377524E+00 +Atom 58 (Mg) chi: -3.60318432E+00 +Atom 59 ( O) chi: 5.72098287E+00 +Atom 60 (Mg) chi: -3.67232806E+00 +Atom 61 ( O) chi: 5.74058701E+00 +Atom 62 ( O) chi: 5.27757457E+00 +Atom 63 (Mg) chi: -3.57490705E+00 +Atom 64 ( O) chi: 5.73137600E+00 +Atom 65 (Mg) chi: -3.49692417E+00 +Atom 66 (Mg) chi: -3.60314482E+00 +Atom 67 ( O) chi: 5.71668529E+00 Atom 68 ( O) chi: 5.76670364E+00 -Atom 69 (Mg) chi: -3.62648390E+00 -Atom 70 (Mg) chi: -3.56861760E+00 -Atom 71 (Mg) chi: -3.46696650E+00 -Atom 72 ( O) chi: 5.81116471E+00 +Atom 69 ( O) chi: 5.26875358E+00 +Atom 70 ( O) chi: 5.26606196E+00 +Atom 71 (Mg) chi: -3.58089748E+00 +Atom 72 (Mg) chi: -3.62648390E+00 Atom 73 (Mg) chi: -3.55793488E+00 Atom 74 (Al) chi: 6.68403620E-01 Atom 75 ( O) chi: 4.96924578E+00 @@ -1384,33 +1388,176 @@ Atom 76 (Mg) chi: -3.51612758E+00 Atom 77 ( O) chi: 5.30961342E+00 Atom 78 (Mg) chi: -3.52320539E+00 Atom 79 ( O) chi: 5.30538663E+00 -Atom 80 (Mg) chi: -3.48294431E+00 -Atom 81 ( O) chi: 5.27750183E+00 -Atom 82 (Al) chi: 6.73423066E-01 -Atom 83 ( O) chi: 5.03013091E+00 -Atom 84 (Mg) chi: -3.50049122E+00 -Atom 85 (Mg) chi: -3.54114898E+00 -Atom 86 ( O) chi: 5.31173833E+00 -Atom 87 ( O) chi: 5.32470066E+00 -Atom 88 (Mg) chi: -3.53648591E+00 -Atom 89 ( O) chi: 5.28488417E+00 -Atom 90 (Al) chi: 6.75949132E-01 +Atom 80 (Al) chi: 6.73423066E-01 +Atom 81 ( O) chi: 5.03013091E+00 +Atom 82 (Mg) chi: -3.48294431E+00 +Atom 83 (Mg) chi: -3.50049122E+00 +Atom 84 ( O) chi: 5.31173833E+00 +Atom 85 ( O) chi: 5.27750183E+00 +Atom 86 (Mg) chi: -3.53648591E+00 +Atom 87 (Al) chi: 6.75949132E-01 +Atom 88 (Mg) chi: -3.54114898E+00 +Atom 89 ( O) chi: 5.32470066E+00 +Atom 90 ( O) chi: 5.28488417E+00 Atom 91 ( O) chi: 4.96149567E+00 Atom 92 (Mg) chi: -4.29073673E+00 -Atom 93 ( O) chi: 6.43143413E+00 -Atom 94 (Mg) chi: -4.55424378E+00 -Atom 95 (Mg) chi: -4.45562219E+00 -Atom 96 (Mg) chi: -4.48767005E+00 -Atom 97 ( O) chi: 5.94422185E+00 -Atom 98 (Mg) chi: -4.30855886E+00 -Atom 99 ( O) chi: 6.46246223E+00 -Atom 100 (Mg) chi: -4.48470979E+00 -Atom 101 (Mg) chi: -4.42359988E+00 -Atom 102 ( O) chi: 6.41033166E+00 -Atom 103 ( O) chi: 6.47172191E+00 -Atom 104 (Mg) chi: -4.39461350E+00 -Atom 105 ( O) chi: 5.91167278E+00 -Atom 106 ( O) chi: 6.43228267E+00 +Atom 93 (Mg) chi: -4.55424378E+00 +Atom 94 (Mg) chi: -4.45562219E+00 +Atom 95 ( O) chi: 6.43143413E+00 +Atom 96 ( O) chi: 5.94422185E+00 +Atom 97 ( O) chi: 6.46246223E+00 +Atom 98 (Mg) chi: -4.48767005E+00 +Atom 99 ( O) chi: 6.47172191E+00 +Atom 100 (Mg) chi: -4.30855886E+00 +Atom 101 ( O) chi: 5.87146044E+00 +Atom 102 ( O) chi: 6.43228267E+00 +Atom 103 (Mg) chi: -4.48470979E+00 +Atom 104 (Mg) chi: -4.42359988E+00 +Atom 105 ( O) chi: 6.41033166E+00 +Atom 106 (Mg) chi: -4.39461350E+00 Atom 107 ( O) chi: 6.44161010E+00 -Atom 108 ( O) chi: 5.87146044E+00 +Atom 108 ( O) chi: 5.91167278E+00 Atom 109 (Mg) chi: -4.27182459E+00 +Atom 0 (Au) energy: 5.87373652E-04 +Atom 1 (Au) energy: -1.52329937E-02 +Atom 2 ( O) energy: 1.21779174E-02 +Atom 3 ( O) energy: 1.35966083E-02 +Atom 4 (Mg) energy: 2.79978259E-03 +Atom 5 ( O) energy: 1.69747832E-02 +Atom 6 ( O) energy: 1.65918180E-02 +Atom 7 (Mg) energy: 9.52982302E-04 +Atom 8 (Mg) energy: 3.86591437E-03 +Atom 9 (Mg) energy: 1.83136240E-03 +Atom 10 ( O) energy: 1.71603482E-02 +Atom 11 (Mg) energy: -8.44331315E-04 +Atom 12 ( O) energy: 1.86226419E-02 +Atom 13 (Mg) energy: -3.03615237E-03 +Atom 14 (Mg) energy: -1.50296518E-03 +Atom 15 ( O) energy: 2.00266208E-02 +Atom 16 (Mg) energy: 4.73649647E-03 +Atom 17 ( O) energy: 1.79655321E-02 +Atom 18 (Mg) energy: -3.49664173E-04 +Atom 19 ( O) energy: 2.17717778E-02 +Atom 20 (Mg) energy: 1.56630318E-03 +Atom 21 (Mg) energy: -7.82027394E-03 +Atom 22 (Mg) energy: -7.67791852E-03 +Atom 23 ( O) energy: -7.49628526E-03 +Atom 24 (Mg) energy: -2.43789511E-03 +Atom 25 ( O) energy: -6.22271301E-03 +Atom 26 ( O) energy: -7.96606235E-03 +Atom 27 ( O) energy: -8.32258625E-03 +Atom 28 (Mg) energy: -1.14613437E-03 +Atom 29 ( O) energy: -1.37254393E-03 +Atom 30 ( O) energy: -1.57475331E-02 +Atom 31 (Mg) energy: -8.26927056E-03 +Atom 32 ( O) energy: -1.91389028E-02 +Atom 33 (Mg) energy: 1.65836227E-03 +Atom 34 ( O) energy: -9.21897789E-03 +Atom 35 (Mg) energy: -5.88358991E-03 +Atom 36 ( O) energy: -7.42198624E-03 +Atom 37 (Mg) energy: -8.11068071E-03 +Atom 38 ( O) energy: -1.21334129E-02 +Atom 39 (Mg) energy: -4.26080099E-03 +Atom 40 ( O) energy: -3.32268768E-03 +Atom 41 (Mg) energy: -2.19693898E-03 +Atom 42 ( O) energy: -2.77070871E-03 +Atom 43 (Mg) energy: -2.73070363E-03 +Atom 44 (Mg) energy: -1.86777425E-03 +Atom 45 ( O) energy: -9.20757123E-03 +Atom 46 (Mg) energy: -9.61283006E-03 +Atom 47 ( O) energy: -1.01005053E-02 +Atom 48 ( O) energy: -1.77018541E-02 +Atom 49 (Mg) energy: 6.57306809E-04 +Atom 50 (Mg) energy: -1.72111914E-03 +Atom 51 (Mg) energy: -3.26479187E-03 +Atom 52 ( O) energy: -1.29795386E-02 +Atom 53 ( O) energy: -1.73584971E-02 +Atom 54 (Mg) energy: -7.07615737E-03 +Atom 55 ( O) energy: -4.01408277E-03 +Atom 56 (Mg) energy: -2.46871696E-04 +Atom 57 ( O) energy: -8.04228894E-03 +Atom 58 (Mg) energy: -1.19085555E-03 +Atom 59 ( O) energy: -3.90492055E-03 +Atom 60 (Mg) energy: -5.33909672E-03 +Atom 61 ( O) energy: -8.61028851E-03 +Atom 62 ( O) energy: -1.38867116E-02 +Atom 63 (Mg) energy: -7.48683885E-03 +Atom 64 ( O) energy: -1.88315231E-03 +Atom 65 (Mg) energy: 6.42035512E-03 +Atom 66 (Mg) energy: 2.10343452E-04 +Atom 67 ( O) energy: -1.28869328E-03 +Atom 68 ( O) energy: -6.38184860E-03 +Atom 69 ( O) energy: -1.33351054E-02 +Atom 70 ( O) energy: -5.26134324E-03 +Atom 71 (Mg) energy: 1.03397442E-03 +Atom 72 (Mg) energy: -2.81693653E-03 +Atom 73 (Mg) energy: -5.37043471E-03 +Atom 74 (Al) energy: 6.43774406E-03 +Atom 75 ( O) energy: -4.17011945E-02 +Atom 76 (Mg) energy: -4.60986212E-03 +Atom 77 ( O) energy: -2.92490257E-03 +Atom 78 (Mg) energy: -3.91930749E-03 +Atom 79 ( O) energy: -1.12571108E-02 +Atom 80 (Al) energy: 6.29425604E-03 +Atom 81 ( O) energy: -3.95318695E-02 +Atom 82 (Mg) energy: -1.95239457E-03 +Atom 83 (Mg) energy: -1.29158889E-03 +Atom 84 ( O) energy: -8.77867137E-03 +Atom 85 ( O) energy: -9.31604232E-03 +Atom 86 (Mg) energy: -3.12911744E-03 +Atom 87 (Al) energy: 7.08330050E-03 +Atom 88 (Mg) energy: -5.68382681E-03 +Atom 89 ( O) energy: -1.49781416E-02 +Atom 90 ( O) energy: -6.41744486E-03 +Atom 91 ( O) energy: -3.74379933E-02 +Atom 92 (Mg) energy: -4.78161872E-03 +Atom 93 (Mg) energy: -5.42995721E-03 +Atom 94 (Mg) energy: -4.75339719E-04 +Atom 95 ( O) energy: 2.35431647E-02 +Atom 96 ( O) energy: 2.13043838E-02 +Atom 97 ( O) energy: 2.28106468E-02 +Atom 98 (Mg) energy: -2.40929348E-03 +Atom 99 ( O) energy: 1.86518321E-02 +Atom 100 (Mg) energy: -3.39272150E-03 +Atom 101 ( O) energy: 2.07741984E-02 +Atom 102 ( O) energy: 2.57440591E-02 +Atom 103 (Mg) energy: -3.90354996E-03 +Atom 104 (Mg) energy: 1.83972016E-04 +Atom 105 ( O) energy: 2.86588478E-02 +Atom 106 (Mg) energy: 1.12363810E-03 +Atom 107 ( O) energy: 2.17477024E-02 +Atom 108 ( O) energy: 1.73316406E-02 +Atom 109 (Mg) energy: -4.00509179E-03 +### NNP EW SUMMARY ### TS: 0 EW 0 EWPERSTEP 0.000E+00 +Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 300 -54395.66 0 -54391.433 347.47324 +Loop time of 1e-06 on 1 procs for 0 steps with 110 atoms + +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1e-06 | | |100.00 + +Nlocal: 110.000 ave 110 max 110 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 264.000 ave 264 max 264 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0.00000 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 2592.00 ave 2592 max 2592 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 2592 +Ave neighs/atom = 23.563636 +Neighbor list builds = 0 +Dangerous builds = 0 +ERROR: Trying to delete non-existent Atom::grow() callback (../atom.cpp:2280) +Last command: run ${numSteps} diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/md.lmp b/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/md.lmp index d18e711400..a0ee54eb0b 100644 --- a/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/md.lmp +++ b/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/md.lmp @@ -43,7 +43,7 @@ neighbor 0.0 bin ############################################################################### pair_style nnp dir ${nnpDir} showew yes showewsum 10 resetew no maxew 1000000 cflength 1.0 cfenergy 1.0 emap "1:O,2:Mg,3:Al,4:Au" pair_coeff * * ${nnpCutoff} -fix 1 all nnp 1 1.0e-4 1.0e-4 1.0e-2 30 nnp +fix 1 all nnp 1 1.0e-4 1.0e-4 1.0e-2 50 nnp ############################################################################### # INTEGRATOR diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/input.data-2 b/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/input.data-2 new file mode 100644 index 0000000000..0f12ed1200 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/input.data-2 @@ -0,0 +1,117 @@ +begin +lattice 1.7097166001e+01 0.0000000000e+00 0.0000000000e+00 +lattice 0.0000000000e+00 1.7097166001e+01 0.0000000000e+00 +lattice 0.0000000000e+00 0.0000000000e+00 5.0000000001e+01 +atom -1.9775793498e-02 -6.4032231288e-02 2.0026111119e+01 Mg 3.8788494400e-01 0.0 4.0412140453e-03 7.0265869263e-03 -8.4677419696e-03 +atom 2.8784590473e+00 2.8904829958e+00 2.0053576907e+01 O -3.5909487600e-01 0.0 -3.5357067955e-03 -4.5792491166e-03 9.7973038610e-04 +atom 7.2652159693e-02 -1.6211222263e-02 2.4043132172e+01 O -3.4594157600e-01 0.0 -9.9524052388e-03 8.2613919709e-04 9.0438549577e-03 +atom 2.8780260733e+00 2.8998185635e+00 2.4032640394e+01 Mg 3.2864151400e-01 0.0 -4.1635240288e-03 -8.3031064753e-03 -7.5802494690e-03 +atom -5.6795412231e-02 -2.2440590601e-02 2.8111288946e+01 Mg 3.4539947400e-01 0.0 8.7251795163e-03 -6.4186986345e-05 -2.4363991342e-02 +atom 2.8421666140e+00 2.8834652149e+00 2.8032859289e+01 O -3.4176807600e-01 0.0 -4.0428635156e-04 -4.3146904728e-03 1.5444027344e-02 +atom 6.5214500558e-02 -3.8745751143e-02 3.2113867333e+01 O -3.0785905600e-01 0.0 -8.7729091934e-03 1.9519751482e-03 1.9968874099e-02 +atom 2.8332198764e+00 2.7977822229e+00 3.2113907679e+01 Mg 3.3011505400e-01 0.0 2.2963600668e-03 5.3318657122e-03 -1.5343107719e-02 +atom 1.9864553928e-02 1.0486013922e-02 3.6088078099e+01 Al 3.9917245400e-01 0.0 6.7803750166e-05 -7.0094514898e-04 1.5053560097e-02 +atom 2.7981764575e+00 2.8796998036e+00 3.6124511960e+01 O -2.8949547600e-01 0.0 3.6273019714e-03 -2.8183589325e-03 -7.9325270091e-03 +atom -8.4521774292e-03 -2.2604637714e-02 4.0153894391e+01 O -3.6598870600e-01 0.0 -5.8418150328e-04 2.0246535621e-03 -2.5173725174e-02 +atom 2.8234702698e+00 2.8619477366e+00 4.0124676317e+01 Mg 3.7450518400e-01 0.0 1.3973418832e-03 7.8928841829e-05 1.5591933809e-02 +atom -1.3119630546e-02 5.6888413584e+00 2.0013899747e+01 Mg 3.5809711400e-01 0.0 1.0417032765e-03 1.3876195467e-03 -1.2083096942e-02 +atom 2.8848335277e+00 8.5308909417e+00 1.9989943256e+01 O -3.9844002600e-01 0.0 -3.7448860438e-03 5.0357737828e-03 5.7879501668e-03 +atom 1.8241298201e-02 5.6837552365e+00 2.4026099826e+01 O -3.4215310600e-01 0.0 -2.8868044844e-03 2.3195077530e-03 1.1176398239e-02 +atom 2.9361062157e+00 8.4795591997e+00 2.4082757439e+01 Mg 3.2952672400e-01 0.0 -7.9282995215e-03 7.7984136030e-03 -1.5464891041e-02 +atom 1.6188356579e-02 5.6698041265e+00 2.8051270020e+01 Mg 3.3684778400e-01 0.0 2.2916383144e-03 4.1861975500e-03 -8.6622492722e-03 +atom 2.8977599905e+00 8.5660735578e+00 2.8036115495e+01 O -3.4409367600e-01 0.0 -3.3334995364e-03 -5.1017646429e-03 1.4470957486e-02 +atom 9.8433937020e-04 5.6927154290e+00 3.2118501962e+01 O -3.4614451600e-01 0.0 9.1005095975e-04 -4.0730943899e-03 4.9154030300e-03 +atom 2.8073628502e+00 8.5498039808e+00 3.2128399704e+01 Mg 3.3498536400e-01 0.0 1.6059193804e-03 2.0542016438e-03 -1.6551022033e-02 +atom -5.0996334501e-02 5.7492786883e+00 3.6121753734e+01 Mg 3.1982162400e-01 0.0 2.0618641544e-03 -3.0958082828e-03 5.5585234542e-03 +atom 2.9059518581e+00 8.5723518134e+00 3.6118083754e+01 O -3.1404623600e-01 0.0 6.9455266915e-03 -1.4599515105e-02 -4.8605312468e-03 +atom 5.2199900983e-04 5.6455106974e+00 4.0180597258e+01 O -4.0522186600e-01 0.0 7.6228232308e-04 7.0096828995e-03 -8.2712198059e-03 +atom 2.8610732470e+00 8.5614353199e+00 4.0139419524e+01 Mg 3.8989854400e-01 0.0 -1.8149964341e-03 3.0632250705e-03 1.2872167566e-02 +atom -3.9339238487e-02 1.1415957378e+01 1.9959977720e+01 Mg 4.3559881400e-01 0.0 5.0407268883e-03 -4.9856774589e-03 7.3154652172e-04 +atom 2.9183726113e+00 1.4291678042e+01 1.9988445497e+01 O -3.9816017600e-01 0.0 -9.0864151516e-03 -6.5665931399e-03 2.3483399976e-03 +atom -2.1271587207e-02 1.1421205582e+01 2.4027048544e+01 O -3.4569412600e-01 0.0 -1.6480077969e-03 -2.5662981317e-03 8.0363346320e-03 +atom 2.9026486927e+00 1.4185336528e+01 2.4050086987e+01 Mg 3.2444578400e-01 0.0 -6.8689188539e-03 3.2051673130e-03 -1.0907852568e-02 +atom -5.1509735258e-02 1.1382810885e+01 2.8094293015e+01 Mg 3.3699468400e-01 0.0 1.0337570946e-02 -2.4454976218e-03 -1.5847585775e-02 +atom 2.9119668371e+00 1.4181088046e+01 2.8044752601e+01 O -3.4257456600e-01 0.0 -8.2941301304e-03 6.6795718730e-03 1.4777589094e-02 +atom 1.0413278368e-02 1.1323763827e+01 3.2100372838e+01 O -3.4337754600e-01 0.0 -4.7694216653e-03 8.0178829511e-03 7.6432220993e-03 +atom 2.7888050607e+00 1.4200832470e+01 3.2081624640e+01 Mg 3.3130130400e-01 0.0 1.3617006170e-02 -3.0759183427e-03 -9.3055525579e-03 +atom -5.2366574815e-03 1.1380297134e+01 3.6148026784e+01 Mg 3.2297365400e-01 0.0 4.1066729168e-03 2.2768915629e-05 3.9804170447e-03 +atom 2.8964801357e+00 1.4225437477e+01 3.6102833042e+01 O -3.1847690600e-01 0.0 -1.5460639298e-02 1.3193699226e-02 -5.8103963873e-03 +atom -4.8130810704e-02 1.1455866520e+01 4.0155035313e+01 O -4.0505696600e-01 0.0 3.7970831683e-03 -6.3408931789e-03 -7.8798399309e-03 +atom 2.8743271236e+00 1.4294384262e+01 4.0132651036e+01 Mg 3.8473278400e-01 0.0 -2.4948861758e-03 -7.5442135624e-03 1.0956968603e-02 +atom 5.7360837333e+00 -1.4033161883e-02 2.0040227467e+01 Mg 3.7834282400e-01 0.0 -3.1145522209e-03 4.7039978880e-03 -9.5377403839e-03 +atom 8.5193853072e+00 2.8764031199e+00 1.9994398985e+01 O -3.9950044600e-01 0.0 4.0226856182e-03 -1.0833243234e-03 7.0920793159e-03 +atom 5.6375475999e+00 -4.0667772549e-02 2.4029267612e+01 O -3.4229819600e-01 0.0 8.2987266746e-03 5.1601950377e-03 1.3653884031e-02 +atom 8.5444746323e+00 2.8328648158e+00 2.4073209126e+01 Mg 3.3553648400e-01 0.0 -1.1939707021e-03 3.5132870514e-04 -1.7099589602e-02 +atom 5.6374929679e+00 8.9788629595e-03 2.8040190972e+01 Mg 3.3864572400e-01 0.0 3.1101976032e-03 -4.7262982395e-03 -8.3170798198e-03 +atom 8.5205746819e+00 2.8135749087e+00 2.8097702553e+01 O -3.3886362600e-01 0.0 3.7845103628e-03 5.8571539814e-03 6.9679588563e-03 +atom 5.7090540565e+00 1.6821528168e-02 3.2068389906e+01 O -3.4666686600e-01 0.0 -3.1239594304e-03 4.1799787804e-04 9.7581195600e-03 +atom 8.5099907612e+00 2.8387661466e+00 3.2089405586e+01 Mg 3.3338522400e-01 0.0 4.5954450282e-03 -3.2823725103e-03 -7.8829159998e-03 +atom 5.7491607505e+00 2.6551802873e-02 3.6161801185e+01 Mg 3.2062906400e-01 0.0 -4.1993310165e-03 -4.5241656508e-03 -9.8132859281e-04 +atom 8.5696933090e+00 2.8243981820e+00 3.6095548904e+01 O -3.1752737600e-01 0.0 -1.1989515676e-02 1.2992190124e-02 -4.1340044842e-03 +atom 5.6004605747e+00 -3.9012674939e-02 4.0102869653e+01 O -4.0424763600e-01 0.0 9.1904512527e-03 8.0531063374e-03 -4.3266832980e-03 +atom 8.5839177868e+00 2.8525893410e+00 4.0129186941e+01 Mg 3.9453091400e-01 0.0 -8.9551899583e-04 -1.2966259170e-03 1.1905612997e-02 +atom 5.6735244868e+00 5.6849201959e+00 1.9979804725e+01 Mg 3.6383293400e-01 0.0 4.5971562540e-03 2.1902624151e-03 -9.8381440608e-03 +atom 8.5832999976e+00 8.5656793232e+00 1.9987182839e+01 O -3.9964279600e-01 0.0 -1.8118615688e-03 4.3394088546e-03 1.8180132199e-03 +atom 5.7075209596e+00 5.6897493150e+00 2.4036549652e+01 O -3.4040861600e-01 0.0 3.2875388794e-03 -1.8092081345e-03 1.0919704276e-02 +atom 8.6020291474e+00 8.5486919149e+00 2.3965788409e+01 Mg 3.2910246400e-01 0.0 -6.5282823297e-03 -1.9398922850e-05 -7.6593529797e-03 +atom 5.7493104546e+00 5.6905967816e+00 2.8035716479e+01 Mg 3.3820629400e-01 0.0 -6.9332970705e-03 2.1950535253e-03 -1.1109486024e-02 +atom 8.5305642648e+00 8.5336383576e+00 2.8041326565e+01 O -3.4017292600e-01 0.0 6.2200847315e-03 -2.1695478471e-03 1.4204631174e-02 +atom 5.6467260935e+00 5.6755829275e+00 3.2090861072e+01 O -3.0795973600e-01 0.0 5.3782896637e-03 2.2777776459e-03 2.4895982323e-02 +atom 8.5337005863e+00 8.5466174493e+00 3.2081751157e+01 Mg 3.3673371400e-01 0.0 -9.4849000381e-04 1.9614202195e-03 -1.0185315242e-02 +atom 5.6610188849e+00 5.6993559450e+00 3.6064080941e+01 Al 3.9695487400e-01 0.0 2.0843440953e-03 5.4869365378e-03 1.3686507699e-02 +atom 8.5010303798e+00 8.5362875267e+00 3.6131963187e+01 O -2.9557145600e-01 0.0 3.0568550055e-04 -1.8106929285e-03 -1.0374877539e-02 +atom 5.6984002350e+00 5.7462274801e+00 4.0178786901e+01 O -3.6865153600e-01 0.0 -1.4045906970e-04 -5.9452336267e-03 -2.4798495009e-02 +atom 8.5592887234e+00 8.5947597306e+00 4.0146193152e+01 Mg 3.7318686400e-01 0.0 -1.1433119464e-03 -3.5399292035e-03 1.3056911106e-02 +atom 5.6032739042e+00 1.1399683984e+01 1.9913916443e+01 Mg 4.3835344400e-01 0.0 6.6418467348e-03 -1.1775122828e-03 3.1477360114e-03 +atom 8.5029228270e+00 1.4343324046e+01 2.0023014406e+01 O -3.9907663600e-01 0.0 7.2713665230e-03 -1.1173914494e-02 1.7166732560e-03 +atom 5.6720512753e+00 1.1358988262e+01 2.4060251956e+01 O -3.4351320600e-01 0.0 7.0636885577e-03 1.6039809108e-03 4.6649418728e-03 +atom 8.5254411798e+00 1.4231011829e+01 2.4012346344e+01 Mg 3.3264691400e-01 0.0 -1.3993287519e-04 1.1852947065e-03 -7.4662349067e-03 +atom 5.7426630600e+00 1.1378874680e+01 2.8023933603e+01 Mg 3.3174515400e-01 0.0 -3.6900886505e-03 1.8336596819e-03 -5.5396560217e-03 +atom 8.6362523685e+00 1.4255022857e+01 2.8036097202e+01 O -3.4397266600e-01 0.0 -5.0705193303e-03 -7.5718061593e-04 1.1779551880e-02 +atom 5.7117658322e+00 1.1454697101e+01 3.2073160784e+01 O -3.4651384600e-01 0.0 2.1618711944e-03 -7.4378623137e-03 8.9025832048e-03 +atom 8.5246584175e+00 1.4270581047e+01 3.2102696917e+01 Mg 3.3500711400e-01 0.0 -3.8221904068e-03 2.1794735203e-03 -1.2919341424e-02 +atom 5.7186666391e+00 1.1422359335e+01 3.6101213660e+01 Mg 3.2162119400e-01 0.0 -2.1102349976e-03 6.9409950913e-04 6.0550268388e-03 +atom 8.5627598477e+00 1.4273198941e+01 3.6166519038e+01 O -3.1534753600e-01 0.0 1.2512748219e-02 -1.2697967497e-02 -1.3121498323e-02 +atom 5.7264381750e+00 1.1398781375e+01 4.0260042284e+01 O -4.0657984600e-01 0.0 -1.9984775388e-03 6.5175188640e-04 -1.2874514248e-02 +atom 8.5102664156e+00 1.4232221424e+01 4.0091178051e+01 Mg 3.8243331400e-01 0.0 2.3236357718e-04 3.0747797589e-03 1.6241732204e-02 +atom 1.1401532344e+01 4.5076087540e-02 2.0029059110e+01 Mg 4.2144506400e-01 0.0 -2.6338069933e-03 1.8692072892e-03 -7.1830928865e-03 +atom 1.4239757122e+01 2.8608573080e+00 1.9951038844e+01 O -3.9885712600e-01 0.0 -6.7963033186e-04 -3.3978674162e-03 1.0028046590e-02 +atom 1.1393443466e+01 -4.2770168300e-04 2.4001081706e+01 O -3.4229476600e-01 0.0 2.0189146226e-03 9.1299232460e-04 1.4398345789e-02 +atom 1.4231685554e+01 2.8864018680e+00 2.4021645383e+01 Mg 3.3282959400e-01 0.0 3.8787517487e-03 -2.8789314967e-03 -1.2767519873e-02 +atom 1.1402686003e+01 3.9371628390e-02 2.8113584925e+01 Mg 3.3652098400e-01 0.0 -3.2700826696e-03 -6.2824640544e-03 -1.5263318317e-02 +atom 1.4244927525e+01 2.8375641675e+00 2.8036863637e+01 O -3.3851908600e-01 0.0 -1.3208680593e-03 -5.9644746145e-04 1.4148312919e-02 +atom 1.1395989211e+01 4.7920427509e-03 3.2086785538e+01 O -3.4427758600e-01 0.0 4.7319631798e-03 -7.9854064381e-04 8.2523928680e-03 +atom 1.4238799238e+01 2.8820363931e+00 3.2090336900e+01 Mg 3.3852211400e-01 0.0 -1.2291432619e-03 1.8897942996e-03 -5.9334117928e-03 +atom 1.1420507253e+01 1.8697459157e-02 3.6120652572e+01 Mg 3.2123483400e-01 0.0 -1.2722942429e-03 7.4047551684e-04 5.9269917397e-03 +atom 1.4268517750e+01 2.8561106375e+00 3.6168027133e+01 O -3.1630029600e-01 0.0 9.9977910458e-03 -1.4624310110e-02 -1.2145468097e-02 +atom 1.1414591957e+01 -8.2592458544e-02 4.0173253651e+01 O -4.0620398600e-01 0.0 -2.6302655582e-03 6.6918761996e-03 -8.7626692688e-03 +atom 1.4256298422e+01 2.8717039194e+00 4.0140854601e+01 Mg 3.8601067400e-01 0.0 -2.8596898963e-03 -1.4777345476e-03 1.2289643997e-02 +atom 1.1393721861e+01 5.7236951244e+00 2.0010035088e+01 Mg 4.2033274400e-01 0.0 -8.1139904315e-04 -3.0861963554e-03 -7.3630749684e-03 +atom 1.4257639788e+01 8.4981605285e+00 1.9925047364e+01 O -3.9897923600e-01 0.0 -1.7423814112e-03 8.5171378710e-03 8.0062458716e-03 +atom 1.1373306754e+01 5.7232945403e+00 2.3983895820e+01 O -3.4182347600e-01 0.0 4.0244773526e-03 -2.4137289154e-03 1.8159649360e-02 +atom 1.4251016393e+01 8.5961130012e+00 2.4011062539e+01 Mg 3.3498552400e-01 0.0 4.4389163746e-03 -4.4172058062e-03 -9.4928399393e-03 +atom 1.1392303111e+01 5.6922237034e+00 2.8086502355e+01 Mg 3.4501975400e-01 0.0 1.8134973837e-03 2.6779993312e-03 -1.2349980602e-02 +atom 1.4307995467e+01 8.5052796177e+00 2.8127594522e+01 O -3.4156871600e-01 0.0 -7.9013844901e-03 2.5678006408e-03 3.0349451961e-03 +atom 1.1467787838e+01 5.7303018143e+00 3.2140124452e+01 O -3.4440377600e-01 0.0 -1.1083574237e-02 -3.6233205620e-03 5.7329971301e-04 +atom 1.4223684114e+01 8.5394621152e+00 3.2083417385e+01 Mg 3.2495508400e-01 0.0 7.0578324494e-03 -4.2671290167e-03 -7.2611099535e-03 +atom 1.1398360231e+01 5.6984501048e+00 3.6109137659e+01 Mg 3.1960005400e-01 0.0 -6.5266005394e-05 4.8167648923e-04 7.8354922050e-03 +atom 1.4243599161e+01 8.4926708934e+00 3.6111924268e+01 O -3.1767765600e-01 0.0 -9.4029885467e-03 1.7964035274e-02 -4.5031305790e-03 +atom 1.1387116342e+01 5.7224672938e+00 4.0150551843e+01 O -4.0551030600e-01 0.0 2.9192985592e-04 -2.0199560577e-03 -6.7187072234e-03 +atom 1.4251826367e+01 8.5541300360e+00 4.0169736719e+01 Mg 3.8899702400e-01 0.0 1.3419741060e-03 -3.7739771689e-03 9.1943222875e-03 +atom 1.1397087406e+01 1.1432029951e+01 1.9991521329e+01 Mg 4.3234339400e-01 0.0 -2.9331678203e-03 -2.3537332479e-03 -3.5884246025e-03 +atom 1.4222100486e+01 1.4237423386e+01 1.9890837446e+01 O -3.9647633600e-01 0.0 1.2213495570e-04 -8.6001771121e-04 9.1625308313e-03 +atom 1.1397172085e+01 1.1362254484e+01 2.4106729256e+01 O -3.4142175600e-01 0.0 2.0876450668e-03 4.4046296191e-03 2.7239861311e-04 +atom 1.4223050564e+01 1.4272733426e+01 2.4026767277e+01 Mg 3.3476471400e-01 0.0 5.0484460649e-03 -9.0630921718e-04 -9.3487312430e-03 +atom 1.1412415162e+01 1.1398466358e+01 2.8036581274e+01 Mg 3.3912875400e-01 0.0 -2.3330411841e-03 -2.8659618461e-04 -1.1392465406e-02 +atom 1.4265352610e+01 1.4216093689e+01 2.8052093903e+01 O -3.3926433600e-01 0.0 -6.8569593497e-04 3.6447957468e-03 1.5464750274e-02 +atom 1.1401696599e+01 1.1369599225e+01 3.2083243398e+01 O -3.0799256600e-01 0.0 -1.8796304720e-04 3.6748951931e-03 2.3090729543e-02 +atom 1.4233083328e+01 1.4215807831e+01 3.2083725032e+01 Mg 3.3553753400e-01 0.0 6.4488285943e-04 1.0481239340e-03 -1.1624902137e-02 +atom 1.1446195847e+01 1.1455486685e+01 3.6062830566e+01 Al 3.9603740400e-01 0.0 -3.7845126362e-03 -5.5501858565e-03 1.3573459514e-02 +atom 1.4275939497e+01 1.4231407235e+01 3.6076973257e+01 O -2.8918410600e-01 0.0 -2.8119721838e-03 5.1917246104e-04 -6.1571751814e-03 +atom 1.1412436308e+01 1.1399368513e+01 4.0122450030e+01 O -3.6358139600e-01 0.0 -8.7882158509e-04 -9.1956096436e-04 -2.2866358560e-02 +atom 1.4206953179e+01 1.4201432515e+01 4.0151366429e+01 Mg 3.7335335400e-01 0.0 3.7450445387e-03 5.1525057893e-03 1.4302349011e-02 +atom 2.7674441650e+00 3.2676547854e+00 1.5266538963e+01 Au -1.8129486000e-02 0.0 4.7752095368e-04 -2.2142671411e-03 5.1007575752e-02 +atom 2.7884963173e+00 3.1844017731e+00 1.0716139442e+01 Au -2.1088749600e-01 0.0 -3.8108279331e-05 1.9467681277e-04 -4.1132711694e-02 +energy -5.4395981012e+04 +charge 0.0000000000e+00 +end diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/nnforces.out b/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/nnforces.out index 1560b88b2a..03aa881317 100644 --- a/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/nnforces.out +++ b/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/nnforces.out @@ -15,113 +15,113 @@ # 1 2 3 4 5 6 7 8 # conf index fxRef fyRef fzRef fx fy fz ########################################################################################################################################################################### - 1 1 4.0412140453000003E-03 7.0265869262999998E-03 -8.4677419696000001E-03 -4.0540768818329476E-01 -5.9724946654313538E-01 -8.3298955065584157E-02 - 1 2 -3.5357067955000001E-03 -4.5792491166000001E-03 9.7973038609999990E-04 -3.7546734711004365E-02 2.7201816348952423E-01 -1.0475296409583261E+00 - 1 3 -9.9524052387999998E-03 8.2613919708999996E-04 9.0438549576999996E-03 2.6146767890627765E-01 1.6320522233912096E-01 -1.0738328344792099E-01 - 1 4 -4.1635240287999998E-03 -8.3031064753000001E-03 -7.5802494690000001E-03 5.4383701593670383E-02 1.8676468968252327E-01 4.1655909259832563E-01 - 1 5 8.7251795163000006E-03 -6.4186986345000005E-05 -2.4363991341999999E-02 -9.2844372678552861E-02 -2.3392523940849147E-02 -2.6378026158781726E-01 - 1 6 -4.0428635155999998E-04 -4.3146904728000000E-03 1.5444027343999999E-02 1.9302034650737983E-02 7.6367195158336537E-02 1.2625623908628305E-02 - 1 7 -8.7729091933999997E-03 1.9519751481999999E-03 1.9968874099000000E-02 -6.5479580056656952E-02 -7.1899646128467307E-04 1.1617194952277681E+00 - 1 8 2.2963600667999999E-03 5.3318657122000002E-03 -1.5343107719000000E-02 4.3988863884847261E-02 -1.0614746332652238E-01 -1.2189835512908774E-01 - 1 9 6.7803750165999999E-05 -7.0094514898000001E-04 1.5053560097000001E-02 1.2610342844966835E-01 4.1152464767575676E-02 -8.1879391282160943E-02 - 1 10 3.6273019713999998E-03 -2.8183589324999999E-03 -7.9325270091000002E-03 7.4168905959726208E-02 1.5732989022450145E-02 2.5156137660377473E-02 - 1 11 -5.8418150327999995E-04 2.0246535621000002E-03 -2.5173725173999999E-02 4.3224915347818008E-03 6.9430716769509140E-03 -3.2480889974239618E-01 - 1 12 1.3973418832000000E-03 7.8928841828999996E-05 1.5591933808999999E-02 -6.6809800985799278E-02 6.8376162154622527E-02 -1.8290807490846095E-01 - 1 13 1.0417032764999999E-03 1.3876195467000000E-03 -1.2083096942000000E-02 -6.0308834226304153E-01 4.4460025909219553E-01 2.8836181134351485E-01 - 1 14 -3.7448860437999999E-03 5.0357737827999996E-03 5.7879501668000001E-03 6.6520928825243714E-02 -3.9268580908711398E-01 1.0989691100251053E-01 - 1 15 -2.8868044843999999E-03 2.3195077530000002E-03 1.1176398238999999E-02 2.4234854629939062E-01 -2.1297661159326059E-01 -5.8778872755729128E-02 - 1 16 -7.9282995214999992E-03 7.7984136030000003E-03 -1.5464891041000000E-02 2.0174214341736146E-01 -7.4406141394056602E-02 1.7459853979987675E-01 - 1 17 2.2916383143999999E-03 4.1861975500000004E-03 -8.6622492722000007E-03 -4.7143969200536713E-02 -6.1873065497951810E-02 -1.7398810428806125E-01 - 1 18 -3.3334995364000001E-03 -5.1017646428999997E-03 1.4470957486000000E-02 9.0857420592807547E-02 2.8751454681530449E-02 1.6099164890679210E-02 - 1 19 9.1005095974999999E-04 -4.0730943898999996E-03 4.9154030300000004E-03 5.5238328063221577E-02 -7.5486224175818420E-02 1.3281043680334942E-01 - 1 20 1.6059193804000001E-03 2.0542016438000001E-03 -1.6551022033000001E-02 -1.4780818559024816E-01 1.0892878374598354E-01 -3.2127425153663354E-02 - 1 21 2.0618641543999998E-03 -3.0958082827999998E-03 5.5585234541999998E-03 -1.8437594362952830E-01 2.1778491153406063E-01 -7.5505662596469916E-02 - 1 22 6.9455266915000001E-03 -1.4599515105000000E-02 -4.8605312468000001E-03 6.4894186753767402E-01 -7.0838449715579255E-01 2.0614819031438769E-01 - 1 23 7.6228232308000001E-04 7.0096828995000002E-03 -8.2712198058999993E-03 3.1281980704328272E-01 -1.8521878229001770E-01 1.2335184829338999E-01 - 1 24 -1.8149964341000000E-03 3.0632250705000001E-03 1.2872167566000001E-02 -7.2055595469594863E-02 1.4834882850757775E-01 9.2935494026545995E-02 - 1 25 5.0407268883000001E-03 -4.9856774588999996E-03 7.3154652172000001E-04 -6.3985461912682118E-02 3.4883382880180919E-02 -7.3604949091266225E-01 - 1 26 -9.0864151516000004E-03 -6.5665931399000003E-03 2.3483399976000001E-03 1.0145576509750426E-01 2.8313563142982118E-01 3.9380032843269264E-01 - 1 27 -1.6480077968999999E-03 -2.5662981317000001E-03 8.0363346320000001E-03 2.0044684333887643E-02 7.8307577944945694E-02 1.1166069267298571E-01 - 1 28 -6.8689188539000001E-03 3.2051673130000001E-03 -1.0907852568000000E-02 2.1833923781289485E-01 -1.5289844464552158E-01 8.1185656019502304E-03 - 1 29 1.0337570946000000E-02 -2.4454976218000000E-03 -1.5847585774999999E-02 -1.5255488901714009E-01 1.9122643644695653E-02 -7.6225470831550388E-02 - 1 30 -8.2941301304000001E-03 6.6795718730000000E-03 1.4777589093999999E-02 4.1094871161811340E-02 -7.9817500594606558E-02 1.4634022137567789E-02 - 1 31 -4.7694216653000002E-03 8.0178829510999996E-03 7.6432220993000004E-03 -2.4845373124894471E-01 7.6802563256041012E-02 1.6430865825082255E-01 - 1 32 1.3617006169999999E-02 -3.0759183426999999E-03 -9.3055525579000004E-03 -5.1101291278389867E-02 -1.5576793426975777E-01 -1.5193373263109672E-01 - 1 33 4.1066729168000001E-03 2.2768915629000001E-05 3.9804170446999998E-03 2.5007998713830583E-03 -1.6302628915412457E-01 -5.5344292767125838E-02 - 1 34 -1.5460639298000000E-02 1.3193699226000000E-02 -5.8103963873000000E-03 -6.1335425046000747E-01 6.1997201782880607E-01 6.1615127903242910E-02 - 1 35 3.7970831682999999E-03 -6.3408931789000001E-03 -7.8798399309000008E-03 -2.4036357042764658E-01 1.4306607132703691E-01 1.1078146830349427E-01 - 1 36 -2.4948861758000000E-03 -7.5442135624000000E-03 1.0956968603000000E-02 2.0284134763848069E-01 -1.0920168487345140E-01 6.2581173194128828E-02 - 1 37 -3.1145522209000001E-03 4.7039978879999996E-03 -9.5377403838999997E-03 5.6161366503235410E-01 -6.7753782870391177E-01 1.0492818671241902E-01 - 1 38 4.0226856181999997E-03 -1.0833243234000000E-03 7.0920793159000000E-03 -1.8594951658113656E-01 -1.0706121315378594E-01 2.3555622156899758E-01 - 1 39 8.2987266746000002E-03 5.1601950376999996E-03 1.3653884030999999E-02 -2.5991022998774871E-01 8.0106278761395380E-02 -3.0567808491995235E-01 - 1 40 -1.1939707021000000E-03 3.5132870513999997E-04 -1.7099589602000000E-02 1.2060911647974090E-01 -5.1420885516850458E-02 6.4335245681617859E-02 - 1 41 3.1101976031999998E-03 -4.7262982395000000E-03 -8.3170798198000002E-03 -1.2418638096913737E-01 3.9425939942879511E-02 -1.7993609878116174E-01 - 1 42 3.7845103628000002E-03 5.8571539813999998E-03 6.9679588563000003E-03 -3.1119610388279841E-02 -3.6132687697643065E-02 1.5417259296718616E-01 - 1 43 -3.1239594303999999E-03 4.1799787804000000E-04 9.7581195600000004E-03 -1.3719774010623573E-01 1.2312980992109292E-01 1.9065653015736175E-01 - 1 44 4.5954450281999997E-03 -3.2823725103000002E-03 -7.8829159998000005E-03 1.7999455227809585E-02 -7.4920178820450323E-02 -1.7923870234773770E-01 - 1 45 -4.1993310164999999E-03 -4.5241656508000000E-03 -9.8132859280999993E-04 1.3961913927003128E-01 -2.2465347212829924E-02 -6.6803722047967667E-02 - 1 46 -1.1989515676000000E-02 1.2992190124000000E-02 -4.1340044841999997E-03 -6.7957327925782762E-01 6.6661418717908894E-01 1.2317036999659477E-01 - 1 47 9.1904512527000003E-03 8.0531063373999994E-03 -4.3266832980000001E-03 -1.8356062199830131E-01 2.6341768906559315E-01 2.2667014058382481E-01 - 1 48 -8.9551899583000005E-04 -1.2966259170000001E-03 1.1905612996999999E-02 3.0840237345103710E-01 -1.4436740981543289E-01 2.6534955760579376E-01 - 1 49 4.5971562539999997E-03 2.1902624151000001E-03 -9.8381440608000005E-03 4.7981100368584673E-01 4.2327281428654046E-01 1.9310019035710169E-01 - 1 50 -1.8118615688000001E-03 4.3394088545999996E-03 1.8180132199000000E-03 1.3422930922000142E-01 -1.6143936170740883E-01 3.5621686144362164E-01 - 1 51 3.2875388793999999E-03 -1.8092081345000000E-03 1.0919704275999999E-02 -2.3803830579527069E-01 -1.2621132348203079E-01 -1.8439997920384130E-02 - 1 52 -6.5282823296999998E-03 -1.9398922850000000E-05 -7.6593529797000003E-03 1.9247523745550527E-01 9.2125269798789683E-03 -2.1617724816820064E-01 - 1 53 -6.9332970704999997E-03 2.1950535252999999E-03 -1.1109486024000000E-02 1.0115913304091129E-01 -1.5861289078983147E-02 -3.5751675942112093E-01 - 1 54 6.2200847315000002E-03 -2.1695478470999999E-03 1.4204631174000001E-02 -5.7842455229237352E-02 5.9314651047831665E-02 5.6974391336839070E-02 - 1 55 5.3782896637000000E-03 2.2777776459000001E-03 2.4895982322999999E-02 4.0882900519732430E-02 1.4160821950695476E-02 1.0533601690622161E+00 - 1 56 -9.4849000381000003E-04 1.9614202195000000E-03 -1.0185315242000000E-02 1.4250922239715432E-02 -3.9463053219072571E-02 -1.5196803175109080E-01 - 1 57 2.0843440952999998E-03 5.4869365378000003E-03 1.3686507699000001E-02 -1.2870308908974820E-01 4.0877787790139210E-02 -1.7598895457324409E-01 - 1 58 3.0568550054999998E-04 -1.8106929285000000E-03 -1.0374877539000000E-02 -8.8027133851729875E-02 -7.5769552086172268E-02 5.1533185139270916E-02 - 1 59 -1.4045906970000001E-04 -5.9452336267000003E-03 -2.4798495008999999E-02 -5.6539711471643599E-02 2.4132875969775442E-02 -4.7973959145746120E-01 - 1 60 -1.1433119464000000E-03 -3.5399292035000001E-03 1.3056911106000000E-02 -3.8585190745945103E-02 -8.7395242494004138E-03 -1.9383621999661610E-01 - 1 61 6.6418467348000002E-03 -1.1775122827999999E-03 3.1477360113999998E-03 -2.3171452839509832E-01 1.2020053621683538E-01 -7.4460350249281371E-01 - 1 62 7.2713665229999997E-03 -1.1173914494000001E-02 1.7166732560000000E-03 -7.2178445791832621E-02 2.8011524267206150E-01 4.1089920767416610E-01 - 1 63 7.0636885577000002E-03 1.6039809107999999E-03 4.6649418728000004E-03 -7.1941381715501809E-02 1.3046935207435393E-02 1.6824538998202015E-01 - 1 64 -1.3993287519000001E-04 1.1852947064999999E-03 -7.4662349067000002E-03 -6.1755150364452394E-02 1.7156595250633969E-03 -1.3669018964394919E-01 - 1 65 -3.6900886505000000E-03 1.8336596819000001E-03 -5.5396560216999999E-03 8.2135167542994103E-02 -5.2135524369479485E-04 -2.5353722739442525E-01 - 1 66 -5.0705193302999999E-03 -7.5718061593000002E-04 1.1779551879999999E-02 9.4569790123474981E-02 -3.1306826176022533E-02 5.4854234437470825E-02 - 1 67 2.1618711944000001E-03 -7.4378623136999999E-03 8.9025832048000002E-03 1.2197124810016054E-01 -1.2211482558462508E-01 8.9779144613405165E-02 - 1 68 -3.8221904068000000E-03 2.1794735203000000E-03 -1.2919341423999999E-02 -4.1766741962026156E-02 1.1530652503293749E-01 -4.4382633127862822E-02 - 1 69 -2.1102349975999999E-03 6.9409950912999998E-04 6.0550268387999998E-03 -3.5058927496440379E-02 1.2290850655891604E-01 -6.2032777112880966E-02 - 1 70 1.2512748218999999E-02 -1.2697967496999999E-02 -1.3121498323000001E-02 6.7976708064630476E-01 -6.6070009765432214E-01 6.5565972560864536E-02 - 1 71 -1.9984775388000001E-03 6.5175188639999995E-04 -1.2874514248000001E-02 2.0635755877861592E-01 -2.8917619528558242E-01 1.6033720515225547E-01 - 1 72 2.3236357718000000E-04 3.0747797588999998E-03 1.6241732203999999E-02 -2.7205020729254226E-01 1.4876830604590133E-01 6.7366855561967601E-02 - 1 73 -2.6338069932999998E-03 1.8692072892000000E-03 -7.1830928864999996E-03 -6.6695601179836667E-02 7.1220239375856170E-02 -4.2936560670124591E-01 - 1 74 -6.7963033185999995E-04 -3.3978674162000000E-03 1.0028046590000001E-02 1.7975758478180767E-01 3.8635242108374733E-02 1.9450880900834497E-01 - 1 75 2.0189146225999999E-03 9.1299232460000004E-04 1.4398345789000001E-02 -1.1729644717178184E-02 -5.1750959985221810E-03 -5.9511270812098706E-02 - 1 76 3.8787517487000002E-03 -2.8789314967000001E-03 -1.2767519873000000E-02 -1.5085851086100555E-01 7.3127692244827305E-02 -2.9599059979900994E-02 - 1 77 -3.2700826696000001E-03 -6.2824640543999999E-03 -1.5263318317000001E-02 8.5019117481309858E-02 7.7426995667203763E-02 -7.5369166503026955E-02 - 1 78 -1.3208680593000000E-03 -5.9644746145000001E-04 1.4148312919000001E-02 9.6425017069007943E-03 -2.9037307490084215E-02 5.3367677733570110E-02 - 1 79 4.7319631798000000E-03 -7.9854064381000003E-04 8.2523928680000008E-03 1.4221656594040014E-01 -1.5827446559401609E-01 1.5126863748366834E-01 - 1 80 -1.2291432619000000E-03 1.8897942996000000E-03 -5.9334117927999997E-03 -5.1516786014328193E-02 1.6242695591145831E-01 -1.4281385210946498E-01 - 1 81 -1.2722942429000000E-03 7.4047551684000004E-04 5.9269917397000004E-03 -5.2789077726027873E-02 7.5085644910299870E-02 -6.1149911929716361E-02 - 1 82 9.9977910457999999E-03 -1.4624310110000000E-02 -1.2145468097000000E-02 6.1601214577102315E-01 -6.6260844466272006E-01 1.0963049816624158E-01 - 1 83 -2.6302655581999998E-03 6.6918761996000000E-03 -8.7626692688000003E-03 2.1879410768868296E-01 -2.1099730772883254E-01 1.3678068768714441E-01 - 1 84 -2.8596898962999998E-03 -1.4777345475999999E-03 1.2289643996999999E-02 -1.7079151085256533E-01 3.0549965552352948E-01 8.9769864757965945E-02 - 1 85 -8.1139904315000004E-04 -3.0861963554000000E-03 -7.3630749683999998E-03 -7.5204493875483001E-03 6.7244558170591856E-02 -3.6177002192711710E-01 - 1 86 -1.7423814111999999E-03 8.5171378710000006E-03 8.0062458715999991E-03 -6.3890805701146913E-02 -1.1049978013587768E-01 2.7893077793598686E-01 - 1 87 4.0244773525999998E-03 -2.4137289154000001E-03 1.8159649359999998E-02 -3.9345182457689871E-02 6.5804838550242842E-02 -1.7016272311210401E-01 - 1 88 4.4389163745999997E-03 -4.4172058062000004E-03 -9.4928399393000001E-03 -1.2025780317737100E-01 8.8530447816932867E-02 -6.2535277079497673E-02 - 1 89 1.8134973837000000E-03 2.6779993312000001E-03 -1.2349980602000000E-02 3.9864257023120145E-02 -1.5822306994997315E-02 -7.1264541528561196E-02 - 1 90 -7.9013844900999997E-03 2.5678006408000002E-03 3.0349451960999998E-03 9.5077926761825207E-03 3.7055235382828615E-02 2.0642872884936544E-01 - 1 91 -1.1083574237000000E-02 -3.6233205620000001E-03 5.7329971300999999E-04 -8.7637559739152673E-02 1.6564901791323663E-01 1.1529273862271916E-01 - 1 92 7.0578324493999998E-03 -4.2671290166999996E-03 -7.2611099535000003E-03 3.8313110376519695E-02 -6.5061995691577404E-02 -1.6615591153818987E-01 - 1 93 -6.5266005394000007E-05 4.8167648922999999E-04 7.8354922050000008E-03 1.5552091206776339E-01 -1.1939516188565678E-01 -3.9077242665188763E-02 - 1 94 -9.4029885467000005E-03 1.7964035273999999E-02 -4.5031305790000000E-03 -5.7200778640301719E-01 6.9468778294848132E-01 2.5994179415465744E-02 - 1 95 2.9192985591999999E-04 -2.0199560577000000E-03 -6.7187072233999999E-03 -2.5485827753240869E-01 1.3824571657138748E-01 1.2987013191639640E-01 - 1 96 1.3419741059999999E-03 -3.7739771688999999E-03 9.1943222875000008E-03 2.0740066915584934E-01 -2.7453831410416013E-01 2.5109447735568580E-01 - 1 97 -2.9331678203000002E-03 -2.3537332478999998E-03 -3.5884246025000002E-03 1.3379843351089200E-02 -2.2386415387295241E-02 -5.9998250747813797E-01 - 1 98 1.2213495569999999E-04 -8.6001771120999999E-04 9.1625308312999997E-03 3.9314351344132074E-02 9.4674668453488486E-02 2.2879434540643850E-01 - 1 99 2.0876450667999999E-03 4.4046296190999997E-03 2.7239861310999997E-04 -3.4629846247654944E-02 -6.7034132396775983E-02 1.4718942800213683E-01 - 1 100 5.0484460649000001E-03 -9.0630921718000000E-04 -9.3487312429999993E-03 -1.2394756890522257E-01 2.2939431596143686E-02 8.1439651721330331E-03 - 1 101 -2.3330411841000001E-03 -2.8659618460999999E-04 -1.1392465406000000E-02 1.0887575975774186E-01 -3.4100100992644586E-02 -3.2867551530608913E-01 - 1 102 -6.8569593497000002E-04 3.6447957468000000E-03 1.5464750274000001E-02 -7.6559813322838538E-02 -5.3029067456034737E-02 1.0612071956131727E-01 - 1 103 -1.8796304719999999E-04 3.6748951931000000E-03 2.3090729543000000E-02 3.9676077409008796E-02 -9.9824784044664407E-03 1.0575303107801179E+00 - 1 104 6.4488285942999998E-04 1.0481239339999999E-03 -1.1624902136999999E-02 -3.8493632936704394E-02 -1.4177886040031326E-01 -1.8960239092946968E-01 - 1 105 -3.7845126362000001E-03 -5.5501858565000003E-03 1.3573459514000000E-02 1.8234981664616570E-01 2.0355924148091536E-01 -2.3717352652316878E-01 - 1 106 -2.8119721838000002E-03 5.1917246104000005E-04 -6.1571751814000000E-03 -4.1976666982925563E-02 -4.5923481708409278E-03 -5.3277639552248256E-02 - 1 107 -8.7882158509000000E-04 -9.1956096435999999E-04 -2.2866358560000001E-02 -1.7156795122615070E-02 7.6087239353851309E-03 -4.0086134719317618E-01 - 1 108 3.7450445386999999E-03 5.1525057893000003E-03 1.4302349011000000E-02 -1.1307122799766245E-01 -1.3138602796905605E-01 -7.4166678769903946E-02 - 1 109 4.7752095367999998E-04 -2.2142671411000000E-03 5.1007575752000003E-02 1.3763343111320606E-02 -1.0908077553445324E-01 -4.8099815450051880E-01 - 1 110 -3.8108279331000003E-05 1.9467681277000000E-04 -4.1132711693999999E-02 6.2693090198430069E-05 -1.7249018941839858E-04 1.0197158853787432E-01 + 1 1 4.0412140453000003E-03 7.0265869262999998E-03 -8.4677419696000001E-03 6.3942313339620327E-03 7.3206074844131882E-03 -6.0565176078328136E-03 + 1 2 -3.5357067955000001E-03 -4.5792491166000001E-03 9.7973038609999990E-04 -3.2306193528618293E-03 -6.9276422476217013E-03 -8.2060397144895214E-04 + 1 3 -9.9524052387999998E-03 8.2613919708999996E-04 9.0438549576999996E-03 -1.0176680709961803E-02 1.2878786082081777E-03 1.0557393925095958E-02 + 1 4 -4.1635240287999998E-03 -8.3031064753000001E-03 -7.5802494690000001E-03 -4.8158538034540517E-03 -1.0981459910903400E-02 -8.3390845236406014E-03 + 1 5 8.7251795163000006E-03 -6.4186986345000005E-05 -2.4363991341999999E-02 8.6209668605630695E-03 -2.2053307298718980E-04 -2.5840364844514116E-02 + 1 6 -4.0428635155999998E-04 -4.3146904728000000E-03 1.5444027343999999E-02 -5.1638783769050907E-04 -4.7995266676887291E-03 1.6245842665764884E-02 + 1 7 -8.7729091933999997E-03 1.9519751481999999E-03 1.9968874099000000E-02 -9.0057731489624430E-03 6.5132828095130612E-04 2.2075128688563626E-02 + 1 8 2.2963600667999999E-03 5.3318657122000002E-03 -1.5343107719000000E-02 2.3157150555108497E-03 5.4175213160863383E-03 -1.6009529101015569E-02 + 1 9 6.7803750165999999E-05 -7.0094514898000001E-04 1.5053560097000001E-02 -1.2894929079331687E-03 -2.0281815521606874E-04 1.3582478438459895E-02 + 1 10 3.6273019713999998E-03 -2.8183589324999999E-03 -7.9325270091000002E-03 3.3744150620910397E-03 -4.5940566421876546E-03 -6.4819867630420570E-03 + 1 11 -5.8418150327999995E-04 2.0246535621000002E-03 -2.5173725173999999E-02 -3.1668661522976454E-04 2.1443179405676786E-03 -2.4738525509958781E-02 + 1 12 1.3973418832000000E-03 7.8928841828999996E-05 1.5591933808999999E-02 1.3963236327604722E-03 -1.5462310454544121E-04 1.4654885156799259E-02 + 1 13 1.0417032764999999E-03 1.3876195467000000E-03 -1.2083096942000000E-02 4.3061031345619757E-06 1.8026453060241716E-03 -9.7599062538725103E-03 + 1 14 -3.7448860437999999E-03 5.0357737827999996E-03 5.7879501668000001E-03 -4.3312813035470835E-03 6.8967777611760490E-03 5.5793281315853448E-03 + 1 15 -2.8868044843999999E-03 2.3195077530000002E-03 1.1176398238999999E-02 -3.2095446521978616E-03 1.9228614235522327E-03 1.2272990859988375E-02 + 1 16 -7.9282995214999992E-03 7.7984136030000003E-03 -1.5464891041000000E-02 -9.0181673196953627E-03 8.3100623166869735E-03 -1.5393530826063146E-02 + 1 17 2.2916383143999999E-03 4.1861975500000004E-03 -8.6622492722000007E-03 3.0542744473375798E-03 2.6195523397348243E-03 -8.0873398625815694E-03 + 1 18 -3.3334995364000001E-03 -5.1017646428999997E-03 1.4470957486000000E-02 -3.0942090285027467E-03 -4.8204913098725596E-03 1.4948538524315318E-02 + 1 19 9.1005095974999999E-04 -4.0730943898999996E-03 4.9154030300000004E-03 6.1810270977855346E-04 -3.7971103074195631E-03 6.5134601449803285E-03 + 1 20 1.6059193804000001E-03 2.0542016438000001E-03 -1.6551022033000001E-02 1.7759790865310527E-03 1.7505392858426286E-04 -1.9203660772195152E-02 + 1 21 2.0618641543999998E-03 -3.0958082827999998E-03 5.5585234541999998E-03 2.7172177615027910E-03 -3.4661479873400233E-03 3.9373661164827552E-03 + 1 22 6.9455266915000001E-03 -1.4599515105000000E-02 -4.8605312468000001E-03 6.9233910316604174E-03 -1.3673267062983474E-02 -5.6887572122473716E-03 + 1 23 7.6228232308000001E-04 7.0096828995000002E-03 -8.2712198058999993E-03 2.0656998950018007E-04 6.8489885948872743E-03 -6.7425466236517287E-03 + 1 24 -1.8149964341000000E-03 3.0632250705000001E-03 1.2872167566000001E-02 -1.2920597065602430E-03 3.8468335328169009E-03 1.1846381822452973E-02 + 1 25 5.0407268883000001E-03 -4.9856774588999996E-03 7.3154652172000001E-04 4.5704712373543632E-03 -5.0628800053040728E-03 4.4471052579860950E-03 + 1 26 -9.0864151516000004E-03 -6.5665931399000003E-03 2.3483399976000001E-03 -9.8026687041476990E-03 -6.5050947134458427E-03 -9.0030439961554898E-04 + 1 27 -1.6480077968999999E-03 -2.5662981317000001E-03 8.0363346320000001E-03 -8.7256375187318689E-04 -3.8319962497172081E-03 8.2521553077367724E-03 + 1 28 -6.8689188539000001E-03 3.2051673130000001E-03 -1.0907852568000000E-02 -7.3146950123129540E-03 4.6584440110477862E-03 -1.1461117363893217E-02 + 1 29 1.0337570946000000E-02 -2.4454976218000000E-03 -1.5847585774999999E-02 9.8271971714422781E-03 -1.7780978589010885E-03 -1.6271453830828092E-02 + 1 30 -8.2941301304000001E-03 6.6795718730000000E-03 1.4777589093999999E-02 -8.3308583072271292E-03 6.9435549655595891E-03 1.4370508236091187E-02 + 1 31 -4.7694216653000002E-03 8.0178829510999996E-03 7.6432220993000004E-03 -3.5926352695328637E-03 8.6702476073443353E-03 9.7450781474684497E-03 + 1 32 1.3617006169999999E-02 -3.0759183426999999E-03 -9.3055525579000004E-03 1.3849396325822586E-02 -8.8800034756595801E-04 -1.1207903024503663E-02 + 1 33 4.1066729168000001E-03 2.2768915629000001E-05 3.9804170446999998E-03 4.7375804458300481E-03 5.1649939896621544E-04 2.7084262174023087E-03 + 1 34 -1.5460639298000000E-02 1.3193699226000000E-02 -5.8103963873000000E-03 -1.6000600728052532E-02 1.3067349318407835E-02 -5.7038327650617152E-03 + 1 35 3.7970831682999999E-03 -6.3408931789000001E-03 -7.8798399309000008E-03 4.2595253420321172E-03 -5.5329007880406643E-03 -6.0519509229830558E-03 + 1 36 -2.4948861758000000E-03 -7.5442135624000000E-03 1.0956968603000000E-02 -2.6084045359307789E-03 -7.3794837842423577E-03 9.7461179609197417E-03 + 1 37 -3.1145522209000001E-03 4.7039978879999996E-03 -9.5377403838999997E-03 -4.9288972164472419E-03 4.8916238063115951E-03 -7.6622962960155817E-03 + 1 38 4.0226856181999997E-03 -1.0833243234000000E-03 7.0920793159000000E-03 2.7824475314454579E-03 -2.7842140498153246E-04 5.8569318584886735E-03 + 1 39 8.2987266746000002E-03 5.1601950376999996E-03 1.3653884030999999E-02 8.9862208164343885E-03 5.4236504228766785E-03 1.5334072321950533E-02 + 1 40 -1.1939707021000000E-03 3.5132870513999997E-04 -1.7099589602000000E-02 -2.7356006005930704E-03 4.1767428694590019E-04 -1.7200595555746663E-02 + 1 41 3.1101976031999998E-03 -4.7262982395000000E-03 -8.3170798198000002E-03 2.7582092338177492E-03 -4.2746351626013132E-03 -8.6956020907604618E-03 + 1 42 3.7845103628000002E-03 5.8571539813999998E-03 6.9679588563000003E-03 4.1924977330919750E-03 5.8197652898045902E-03 6.8762769104935640E-03 + 1 43 -3.1239594303999999E-03 4.1799787804000000E-04 9.7581195600000004E-03 -2.2411775491088773E-03 -6.9244011007197986E-04 1.1403655003559809E-02 + 1 44 4.5954450281999997E-03 -3.2823725103000002E-03 -7.8829159998000005E-03 3.7783797470744042E-03 -2.2954590000296032E-03 -9.7604783931719962E-03 + 1 45 -4.1993310164999999E-03 -4.5241656508000000E-03 -9.8132859280999993E-04 -4.8939713726353831E-03 -3.1543763840786378E-03 -1.3121658463306270E-03 + 1 46 -1.1989515676000000E-02 1.2992190124000000E-02 -4.1340044841999997E-03 -1.1928203105001750E-02 1.2608751454290489E-02 -4.1668901815038557E-03 + 1 47 9.1904512527000003E-03 8.0531063373999994E-03 -4.3266832980000001E-03 9.6810687603713641E-03 7.6664731835917954E-03 -5.1152191005215822E-03 + 1 48 -8.9551899583000005E-04 -1.2966259170000001E-03 1.1905612996999999E-02 -2.4646733810450151E-03 -1.4274662615619913E-03 9.1729645453983398E-03 + 1 49 4.5971562539999997E-03 2.1902624151000001E-03 -9.8381440608000005E-03 6.3498886488569392E-03 2.3305644162682549E-03 -7.8907351525532993E-03 + 1 50 -1.8118615688000001E-03 4.3394088545999996E-03 1.8180132199000000E-03 -2.7807620501785362E-03 5.3751203874875452E-03 2.0043017112146913E-04 + 1 51 3.2875388793999999E-03 -1.8092081345000000E-03 1.0919704275999999E-02 3.2478530475370023E-03 -1.3791529622587874E-03 1.0608084715888666E-02 + 1 52 -6.5282823296999998E-03 -1.9398922850000000E-05 -7.6593529797000003E-03 -6.6633741398287091E-03 9.8220245243043963E-06 -6.5329372132655727E-03 + 1 53 -6.9332970704999997E-03 2.1950535252999999E-03 -1.1109486024000000E-02 -6.8605110923418873E-03 2.0969492354322521E-03 -1.1532494043857823E-02 + 1 54 6.2200847315000002E-03 -2.1695478470999999E-03 1.4204631174000001E-02 6.1463357570624294E-03 -2.0502323418726902E-03 1.5424933506413961E-02 + 1 55 5.3782896637000000E-03 2.2777776459000001E-03 2.4895982322999999E-02 5.5024976205931110E-03 2.0142868541980514E-03 2.5961402001303688E-02 + 1 56 -9.4849000381000003E-04 1.9614202195000000E-03 -1.0185315242000000E-02 -1.0764181013486059E-03 2.0115639040056070E-03 -1.0999263880240502E-02 + 1 57 2.0843440952999998E-03 5.4869365378000003E-03 1.3686507699000001E-02 2.8009902465723365E-03 5.0641288248106835E-03 1.2979912155550204E-02 + 1 58 3.0568550054999998E-04 -1.8106929285000000E-03 -1.0374877539000000E-02 6.3395489941314167E-04 -1.5485629355556040E-03 -1.1003840484156931E-02 + 1 59 -1.4045906970000001E-04 -5.9452336267000003E-03 -2.4798495008999999E-02 1.0326089098470513E-04 -6.9696780890530566E-03 -2.3736508681792376E-02 + 1 60 -1.1433119464000000E-03 -3.5399292035000001E-03 1.3056911106000000E-02 -1.6496390584079086E-03 -3.2378575017581613E-03 1.2450851031378459E-02 + 1 61 6.6418467348000002E-03 -1.1775122827999999E-03 3.1477360113999998E-03 8.3784004786685781E-03 -3.8423253062821430E-04 6.8233089252856165E-03 + 1 62 7.2713665229999997E-03 -1.1173914494000001E-02 1.7166732560000000E-03 6.9793109854266273E-03 -1.2349767394294974E-02 -3.2607015600117175E-04 + 1 63 7.0636885577000002E-03 1.6039809107999999E-03 4.6649418728000004E-03 6.9466605021431121E-03 1.1268819000121711E-03 3.9836962050254776E-03 + 1 64 -1.3993287519000001E-04 1.1852947064999999E-03 -7.4662349067000002E-03 -1.2613666481907460E-03 6.1005916471152831E-04 -7.6790998843863194E-03 + 1 65 -3.6900886505000000E-03 1.8336596819000001E-03 -5.5396560216999999E-03 -3.2548382489912151E-03 1.0689854132858807E-03 -5.2407280545657357E-03 + 1 66 -5.0705193302999999E-03 -7.5718061593000002E-04 1.1779551879999999E-02 -5.9585769798944938E-03 -5.7959835512208817E-04 1.2853807277589639E-02 + 1 67 2.1618711944000001E-03 -7.4378623136999999E-03 8.9025832048000002E-03 1.5130087735588107E-03 -7.0136532227194313E-03 1.0477842421874831E-02 + 1 68 -3.8221904068000000E-03 2.1794735203000000E-03 -1.2919341423999999E-02 -3.0143338082054142E-03 1.6539733543596803E-03 -1.4966106735093404E-02 + 1 69 -2.1102349975999999E-03 6.9409950912999998E-04 6.0550268387999998E-03 -2.3610093148251684E-03 7.6689395297516478E-06 6.9658729338061328E-03 + 1 70 1.2512748218999999E-02 -1.2697967496999999E-02 -1.3121498323000001E-02 1.1331263514613400E-02 -1.1932220132911342E-02 -1.2805840457256374E-02 + 1 71 -1.9984775388000001E-03 6.5175188639999995E-04 -1.2874514248000001E-02 -1.8229204384352102E-03 1.4439142063779550E-03 -1.2791930468013238E-02 + 1 72 2.3236357718000000E-04 3.0747797588999998E-03 1.6241732203999999E-02 4.1002283426106248E-04 2.6949919330879605E-03 1.4766521746162470E-02 + 1 73 -2.6338069932999998E-03 1.8692072892000000E-03 -7.1830928864999996E-03 -1.3356417935715542E-03 6.2639778384016270E-04 -5.3853824214270662E-03 + 1 74 -6.7963033185999995E-04 -3.3978674162000000E-03 1.0028046590000001E-02 -6.3606562301570901E-04 -3.7940409469871578E-03 8.8583874927182955E-03 + 1 75 2.0189146225999999E-03 9.1299232460000004E-04 1.4398345789000001E-02 2.2014409570803423E-03 1.1832685795368151E-03 1.4986700387604732E-02 + 1 76 3.8787517487000002E-03 -2.8789314967000001E-03 -1.2767519873000000E-02 4.4852923928681296E-03 -2.1607114107522439E-03 -1.2305815437352839E-02 + 1 77 -3.2700826696000001E-03 -6.2824640543999999E-03 -1.5263318317000001E-02 -2.9025255698142227E-03 -6.7455415791007568E-03 -1.4899041316986203E-02 + 1 78 -1.3208680593000000E-03 -5.9644746145000001E-04 1.4148312919000001E-02 -1.2027602290973177E-03 -5.7112944658733617E-06 1.4363429138147374E-02 + 1 79 4.7319631798000000E-03 -7.9854064381000003E-04 8.2523928680000008E-03 4.3070976009078801E-03 -2.5890087519254225E-05 9.9807650134252981E-03 + 1 80 -1.2291432619000000E-03 1.8897942996000000E-03 -5.9334117927999997E-03 3.7016439558227031E-04 1.2342263662914149E-03 -8.8716307239533245E-03 + 1 81 -1.2722942429000000E-03 7.4047551684000004E-04 5.9269917397000004E-03 -3.9604232231655662E-04 9.1391657777983198E-04 4.2479608785334789E-03 + 1 82 9.9977910457999999E-03 -1.4624310110000000E-02 -1.2145468097000000E-02 1.0625265489933205E-02 -1.4797039347343189E-02 -1.1949493233449793E-02 + 1 83 -2.6302655581999998E-03 6.6918761996000000E-03 -8.7626692688000003E-03 -2.4323135642618835E-03 7.2998818438267951E-03 -7.0650800130120555E-03 + 1 84 -2.8596898962999998E-03 -1.4777345475999999E-03 1.2289643996999999E-02 -2.7397360154126716E-03 -3.7372260016013711E-03 1.1432724384265690E-02 + 1 85 -8.1139904315000004E-04 -3.0861963554000000E-03 -7.3630749683999998E-03 4.8539924207919064E-04 -1.9477868423461925E-03 -6.1923931935608991E-03 + 1 86 -1.7423814111999999E-03 8.5171378710000006E-03 8.0062458715999991E-03 -1.9566107904133369E-03 9.3791702037976533E-03 6.0278124403964854E-03 + 1 87 4.0244773525999998E-03 -2.4137289154000001E-03 1.8159649359999998E-02 4.2945981315767844E-03 -2.4290272069096264E-03 1.8404748969888484E-02 + 1 88 4.4389163745999997E-03 -4.4172058062000004E-03 -9.4928399393000001E-03 5.1047457486256831E-03 -4.1802223903174016E-03 -9.1220817208201889E-03 + 1 89 1.8134973837000000E-03 2.6779993312000001E-03 -1.2349980602000000E-02 1.7373837650251915E-03 3.7013335643038847E-03 -1.2489494355626416E-02 + 1 90 -7.9013844900999997E-03 2.5678006408000002E-03 3.0349451960999998E-03 -8.0052112226679465E-03 2.7269486209104154E-03 2.2657922547894812E-03 + 1 91 -1.1083574237000000E-02 -3.6233205620000001E-03 5.7329971300999999E-04 -1.0938757347730508E-02 -4.5243239785911545E-03 1.7929066080778868E-03 + 1 92 7.0578324493999998E-03 -4.2671290166999996E-03 -7.2611099535000003E-03 7.2800473892918709E-03 -4.1270216066644520E-03 -1.0198407285684484E-02 + 1 93 -6.5266005394000007E-05 4.8167648922999999E-04 7.8354922050000008E-03 -1.9815112336174687E-03 -9.6065184896531499E-05 7.3038597073235012E-03 + 1 94 -9.4029885467000005E-03 1.7964035273999999E-02 -4.5031305790000000E-03 -8.7882972245367126E-03 1.8240322759557292E-02 -4.1769514224693476E-03 + 1 95 2.9192985591999999E-04 -2.0199560577000000E-03 -6.7187072233999999E-03 6.3809127820413651E-04 -1.8214138475111379E-03 -5.2068381044845635E-03 + 1 96 1.3419741059999999E-03 -3.7739771688999999E-03 9.1943222875000008E-03 6.4730671636020699E-04 -4.4356526497800440E-03 8.1918165990538406E-03 + 1 97 -2.9331678203000002E-03 -2.3537332478999998E-03 -3.5884246025000002E-03 -2.9924334852424162E-03 -2.4970663810098360E-04 -1.4003223924933194E-04 + 1 98 1.2213495569999999E-04 -8.6001771120999999E-04 9.1625308312999997E-03 -8.8533252136236600E-04 -2.4185841770839990E-03 6.4081166418540302E-03 + 1 99 2.0876450667999999E-03 4.4046296190999997E-03 2.7239861310999997E-04 2.7475371644895418E-03 4.6356717855115743E-03 6.0182180603997738E-04 + 1 100 5.0484460649000001E-03 -9.0630921718000000E-04 -9.3487312429999993E-03 5.3842757329268451E-03 -4.5515381390039882E-04 -1.0585497271115827E-02 + 1 101 -2.3330411841000001E-03 -2.8659618460999999E-04 -1.1392465406000000E-02 -2.6535598511615854E-03 -1.8851986853501903E-04 -1.1609147413331867E-02 + 1 102 -6.8569593497000002E-04 3.6447957468000000E-03 1.5464750274000001E-02 -7.4390669135253502E-04 3.4425468459744128E-03 1.5665236262742840E-02 + 1 103 -1.8796304719999999E-04 3.6748951931000000E-03 2.3090729543000000E-02 -4.4724158662411161E-04 3.3058172925613432E-03 2.3700145185111460E-02 + 1 104 6.4488285942999998E-04 1.0481239339999999E-03 -1.1624902136999999E-02 1.3321417006176351E-03 1.8426403267352033E-03 -1.2780433201570825E-02 + 1 105 -3.7845126362000001E-03 -5.5501858565000003E-03 1.3573459514000000E-02 -4.2720932841975832E-03 -5.4851688193215701E-03 1.3621713253106937E-02 + 1 106 -2.8119721838000002E-03 5.1917246104000005E-04 -6.1571751814000000E-03 -2.8359581505578769E-03 7.5367095681061307E-04 -5.3556466512326402E-03 + 1 107 -8.7882158509000000E-04 -9.1956096435999999E-04 -2.2866358560000001E-02 -9.1839343192431444E-04 -6.3871030077404935E-04 -2.1576174067042084E-02 + 1 108 3.7450445386999999E-03 5.1525057893000003E-03 1.4302349011000000E-02 4.4145660542424178E-03 6.3827104845657632E-03 1.3394418111408376E-02 + 1 109 4.7752095367999998E-04 -2.2142671411000000E-03 5.1007575752000003E-02 3.6128270015527684E-04 -3.8978917469892423E-03 5.0261211375011230E-02 + 1 110 -3.8108279331000003E-05 1.9467681277000000E-04 -4.1132711693999999E-02 1.9527566132436646E-04 -7.6060338395686977E-04 -4.1046056916331182E-02 diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/nnp-predict.log b/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/nnp-predict.log index 05447e7cf6..2bfdf69737 100644 --- a/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/nnp-predict.log +++ b/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/nnp-predict.log @@ -4,11 +4,11 @@ WELCOME TO n²p², A SOFTWARE PACKAGE FOR NEURAL NETWORK POTENTIALS! ------------------------------------------------------------------ -n²p² version : v2.1.1-60-g4879eaf +n²p² version : v2.1.1-63-ga041104 ------------------------------------------------------------ Git branch : 4G-HDNNP-prediction -Git revision : 4879eaf6b871d899aeddd6392607574370819da2 -Compile date/time : May 9 2021 19:04:23 +Git revision : a0411041f93eed45b833a27b591c2b1c0bfc73dd +Compile date/time : Aug 11 2021 12:28:47 ------------------------------------------------------------ Please cite the following papers when publishing results obtained with n²p²: @@ -1526,116 +1526,116 @@ Atom 109 (Au) energy: 1.05666072E-02 NNP energy: -5.43959812E+04 NNP forces: - 1 Mg -4.05407688E-01 -5.97249467E-01 -8.32989551E-02 - 2 O -3.75467347E-02 2.72018163E-01 -1.04752964E+00 - 3 O 2.61467679E-01 1.63205222E-01 -1.07383283E-01 - 4 Mg 5.43837016E-02 1.86764690E-01 4.16559093E-01 - 5 Mg -9.28443727E-02 -2.33925239E-02 -2.63780262E-01 - 6 O 1.93020347E-02 7.63671952E-02 1.26256239E-02 - 7 O -6.54795801E-02 -7.18996461E-04 1.16171950E+00 - 8 Mg 4.39888639E-02 -1.06147463E-01 -1.21898355E-01 - 9 Al 1.26103428E-01 4.11524648E-02 -8.18793913E-02 - 10 O 7.41689060E-02 1.57329890E-02 2.51561377E-02 - 11 O 4.32249153E-03 6.94307168E-03 -3.24808900E-01 - 12 Mg -6.68098010E-02 6.83761622E-02 -1.82908075E-01 - 13 Mg -6.03088342E-01 4.44600259E-01 2.88361811E-01 - 14 O 6.65209288E-02 -3.92685809E-01 1.09896911E-01 - 15 O 2.42348546E-01 -2.12976612E-01 -5.87788728E-02 - 16 Mg 2.01742143E-01 -7.44061414E-02 1.74598540E-01 - 17 Mg -4.71439692E-02 -6.18730655E-02 -1.73988104E-01 - 18 O 9.08574206E-02 2.87514547E-02 1.60991649E-02 - 19 O 5.52383281E-02 -7.54862242E-02 1.32810437E-01 - 20 Mg -1.47808186E-01 1.08928784E-01 -3.21274252E-02 - 21 Mg -1.84375944E-01 2.17784912E-01 -7.55056626E-02 - 22 O 6.48941868E-01 -7.08384497E-01 2.06148190E-01 - 23 O 3.12819807E-01 -1.85218782E-01 1.23351848E-01 - 24 Mg -7.20555955E-02 1.48348829E-01 9.29354940E-02 - 25 Mg -6.39854619E-02 3.48833829E-02 -7.36049491E-01 - 26 O 1.01455765E-01 2.83135631E-01 3.93800328E-01 - 27 O 2.00446843E-02 7.83075779E-02 1.11660693E-01 - 28 Mg 2.18339238E-01 -1.52898445E-01 8.11856560E-03 - 29 Mg -1.52554889E-01 1.91226436E-02 -7.62254708E-02 - 30 O 4.10948712E-02 -7.98175006E-02 1.46340221E-02 - 31 O -2.48453731E-01 7.68025633E-02 1.64308658E-01 - 32 Mg -5.11012913E-02 -1.55767934E-01 -1.51933733E-01 - 33 Mg 2.50079987E-03 -1.63026289E-01 -5.53442928E-02 - 34 O -6.13354250E-01 6.19972018E-01 6.16151279E-02 - 35 O -2.40363570E-01 1.43066071E-01 1.10781468E-01 - 36 Mg 2.02841348E-01 -1.09201685E-01 6.25811732E-02 - 37 Mg 5.61613665E-01 -6.77537829E-01 1.04928187E-01 - 38 O -1.85949517E-01 -1.07061213E-01 2.35556222E-01 - 39 O -2.59910230E-01 8.01062788E-02 -3.05678085E-01 - 40 Mg 1.20609116E-01 -5.14208855E-02 6.43352457E-02 - 41 Mg -1.24186381E-01 3.94259399E-02 -1.79936099E-01 - 42 O -3.11196104E-02 -3.61326877E-02 1.54172593E-01 - 43 O -1.37197740E-01 1.23129810E-01 1.90656530E-01 - 44 Mg 1.79994552E-02 -7.49201788E-02 -1.79238702E-01 - 45 Mg 1.39619139E-01 -2.24653472E-02 -6.68037220E-02 - 46 O -6.79573279E-01 6.66614187E-01 1.23170370E-01 - 47 O -1.83560622E-01 2.63417689E-01 2.26670141E-01 - 48 Mg 3.08402373E-01 -1.44367410E-01 2.65349558E-01 - 49 Mg 4.79811004E-01 4.23272814E-01 1.93100190E-01 - 50 O 1.34229309E-01 -1.61439362E-01 3.56216861E-01 - 51 O -2.38038306E-01 -1.26211323E-01 -1.84399979E-02 - 52 Mg 1.92475237E-01 9.21252698E-03 -2.16177248E-01 - 53 Mg 1.01159133E-01 -1.58612891E-02 -3.57516759E-01 - 54 O -5.78424552E-02 5.93146510E-02 5.69743913E-02 - 55 O 4.08829005E-02 1.41608220E-02 1.05336017E+00 - 56 Mg 1.42509222E-02 -3.94630532E-02 -1.51968032E-01 - 57 Al -1.28703089E-01 4.08777878E-02 -1.75988955E-01 - 58 O -8.80271339E-02 -7.57695521E-02 5.15331851E-02 - 59 O -5.65397115E-02 2.41328760E-02 -4.79739591E-01 - 60 Mg -3.85851907E-02 -8.73952425E-03 -1.93836220E-01 - 61 Mg -2.31714528E-01 1.20200536E-01 -7.44603502E-01 - 62 O -7.21784458E-02 2.80115243E-01 4.10899208E-01 - 63 O -7.19413817E-02 1.30469352E-02 1.68245390E-01 - 64 Mg -6.17551504E-02 1.71565953E-03 -1.36690190E-01 - 65 Mg 8.21351675E-02 -5.21355244E-04 -2.53537227E-01 - 66 O 9.45697901E-02 -3.13068262E-02 5.48542344E-02 - 67 O 1.21971248E-01 -1.22114826E-01 8.97791446E-02 - 68 Mg -4.17667420E-02 1.15306525E-01 -4.43826331E-02 - 69 Mg -3.50589275E-02 1.22908507E-01 -6.20327771E-02 - 70 O 6.79767081E-01 -6.60700098E-01 6.55659726E-02 - 71 O 2.06357559E-01 -2.89176195E-01 1.60337205E-01 - 72 Mg -2.72050207E-01 1.48768306E-01 6.73668556E-02 - 73 Mg -6.66956012E-02 7.12202394E-02 -4.29365607E-01 - 74 O 1.79757585E-01 3.86352421E-02 1.94508809E-01 - 75 O -1.17296447E-02 -5.17509600E-03 -5.95112708E-02 - 76 Mg -1.50858511E-01 7.31276922E-02 -2.95990600E-02 - 77 Mg 8.50191175E-02 7.74269957E-02 -7.53691665E-02 - 78 O 9.64250171E-03 -2.90373075E-02 5.33676777E-02 - 79 O 1.42216566E-01 -1.58274466E-01 1.51268637E-01 - 80 Mg -5.15167860E-02 1.62426956E-01 -1.42813852E-01 - 81 Mg -5.27890777E-02 7.50856449E-02 -6.11499119E-02 - 82 O 6.16012146E-01 -6.62608445E-01 1.09630498E-01 - 83 O 2.18794108E-01 -2.10997308E-01 1.36780688E-01 - 84 Mg -1.70791511E-01 3.05499656E-01 8.97698648E-02 - 85 Mg -7.52044939E-03 6.72445582E-02 -3.61770022E-01 - 86 O -6.38908057E-02 -1.10499780E-01 2.78930778E-01 - 87 O -3.93451825E-02 6.58048386E-02 -1.70162723E-01 - 88 Mg -1.20257803E-01 8.85304478E-02 -6.25352771E-02 - 89 Mg 3.98642570E-02 -1.58223070E-02 -7.12645415E-02 - 90 O 9.50779268E-03 3.70552354E-02 2.06428729E-01 - 91 O -8.76375597E-02 1.65649018E-01 1.15292739E-01 - 92 Mg 3.83131104E-02 -6.50619957E-02 -1.66155912E-01 - 93 Mg 1.55520912E-01 -1.19395162E-01 -3.90772427E-02 - 94 O -5.72007786E-01 6.94687783E-01 2.59941794E-02 - 95 O -2.54858278E-01 1.38245717E-01 1.29870132E-01 - 96 Mg 2.07400669E-01 -2.74538314E-01 2.51094477E-01 - 97 Mg 1.33798434E-02 -2.23864154E-02 -5.99982507E-01 - 98 O 3.93143513E-02 9.46746685E-02 2.28794345E-01 - 99 O -3.46298462E-02 -6.70341324E-02 1.47189428E-01 - 100 Mg -1.23947569E-01 2.29394316E-02 8.14396517E-03 - 101 Mg 1.08875760E-01 -3.41001010E-02 -3.28675515E-01 - 102 O -7.65598133E-02 -5.30290675E-02 1.06120720E-01 - 103 O 3.96760774E-02 -9.98247840E-03 1.05753031E+00 - 104 Mg -3.84936329E-02 -1.41778860E-01 -1.89602391E-01 - 105 Al 1.82349817E-01 2.03559241E-01 -2.37173527E-01 - 106 O -4.19766670E-02 -4.59234817E-03 -5.32776396E-02 - 107 O -1.71567951E-02 7.60872394E-03 -4.00861347E-01 - 108 Mg -1.13071228E-01 -1.31386028E-01 -7.41666788E-02 - 109 Au 1.37633431E-02 -1.09080776E-01 -4.80998155E-01 - 110 Au 6.26930902E-05 -1.72490189E-04 1.01971589E-01 + 1 Mg 6.39423133E-03 7.32060748E-03 -6.05651761E-03 + 2 O -3.23061935E-03 -6.92764225E-03 -8.20603971E-04 + 3 O -1.01766807E-02 1.28787861E-03 1.05573939E-02 + 4 Mg -4.81585380E-03 -1.09814599E-02 -8.33908452E-03 + 5 Mg 8.62096686E-03 -2.20533073E-04 -2.58403648E-02 + 6 O -5.16387838E-04 -4.79952667E-03 1.62458427E-02 + 7 O -9.00577315E-03 6.51328281E-04 2.20751287E-02 + 8 Mg 2.31571506E-03 5.41752132E-03 -1.60095291E-02 + 9 Al -1.28949291E-03 -2.02818155E-04 1.35824784E-02 + 10 O 3.37441506E-03 -4.59405664E-03 -6.48198676E-03 + 11 O -3.16686615E-04 2.14431794E-03 -2.47385255E-02 + 12 Mg 1.39632363E-03 -1.54623105E-04 1.46548852E-02 + 13 Mg 4.30610313E-06 1.80264531E-03 -9.75990625E-03 + 14 O -4.33128130E-03 6.89677776E-03 5.57932813E-03 + 15 O -3.20954465E-03 1.92286142E-03 1.22729909E-02 + 16 Mg -9.01816732E-03 8.31006232E-03 -1.53935308E-02 + 17 Mg 3.05427445E-03 2.61955234E-03 -8.08733986E-03 + 18 O -3.09420903E-03 -4.82049131E-03 1.49485385E-02 + 19 O 6.18102710E-04 -3.79711031E-03 6.51346014E-03 + 20 Mg 1.77597909E-03 1.75053929E-04 -1.92036608E-02 + 21 Mg 2.71721776E-03 -3.46614799E-03 3.93736612E-03 + 22 O 6.92339103E-03 -1.36732671E-02 -5.68875721E-03 + 23 O 2.06569990E-04 6.84898859E-03 -6.74254662E-03 + 24 Mg -1.29205971E-03 3.84683353E-03 1.18463818E-02 + 25 Mg 4.57047124E-03 -5.06288001E-03 4.44710526E-03 + 26 O -9.80266870E-03 -6.50509471E-03 -9.00304400E-04 + 27 O -8.72563752E-04 -3.83199625E-03 8.25215531E-03 + 28 Mg -7.31469501E-03 4.65844401E-03 -1.14611174E-02 + 29 Mg 9.82719717E-03 -1.77809786E-03 -1.62714538E-02 + 30 O -8.33085831E-03 6.94355497E-03 1.43705082E-02 + 31 O -3.59263527E-03 8.67024761E-03 9.74507815E-03 + 32 Mg 1.38493963E-02 -8.88000348E-04 -1.12079030E-02 + 33 Mg 4.73758045E-03 5.16499399E-04 2.70842622E-03 + 34 O -1.60006007E-02 1.30673493E-02 -5.70383277E-03 + 35 O 4.25952534E-03 -5.53290079E-03 -6.05195092E-03 + 36 Mg -2.60840454E-03 -7.37948378E-03 9.74611796E-03 + 37 Mg -4.92889722E-03 4.89162381E-03 -7.66229630E-03 + 38 O 2.78244753E-03 -2.78421405E-04 5.85693186E-03 + 39 O 8.98622082E-03 5.42365042E-03 1.53340723E-02 + 40 Mg -2.73560060E-03 4.17674287E-04 -1.72005956E-02 + 41 Mg 2.75820923E-03 -4.27463516E-03 -8.69560209E-03 + 42 O 4.19249773E-03 5.81976529E-03 6.87627691E-03 + 43 O -2.24117755E-03 -6.92440110E-04 1.14036550E-02 + 44 Mg 3.77837975E-03 -2.29545900E-03 -9.76047839E-03 + 45 Mg -4.89397137E-03 -3.15437638E-03 -1.31216585E-03 + 46 O -1.19282031E-02 1.26087515E-02 -4.16689018E-03 + 47 O 9.68106876E-03 7.66647318E-03 -5.11521910E-03 + 48 Mg -2.46467338E-03 -1.42746626E-03 9.17296455E-03 + 49 Mg 6.34988865E-03 2.33056442E-03 -7.89073515E-03 + 50 O -2.78076205E-03 5.37512039E-03 2.00430171E-04 + 51 O 3.24785305E-03 -1.37915296E-03 1.06080847E-02 + 52 Mg -6.66337414E-03 9.82202452E-06 -6.53293721E-03 + 53 Mg -6.86051109E-03 2.09694924E-03 -1.15324940E-02 + 54 O 6.14633576E-03 -2.05023234E-03 1.54249335E-02 + 55 O 5.50249762E-03 2.01428685E-03 2.59614020E-02 + 56 Mg -1.07641810E-03 2.01156390E-03 -1.09992639E-02 + 57 Al 2.80099025E-03 5.06412882E-03 1.29799122E-02 + 58 O 6.33954899E-04 -1.54856294E-03 -1.10038405E-02 + 59 O 1.03260891E-04 -6.96967809E-03 -2.37365087E-02 + 60 Mg -1.64963906E-03 -3.23785750E-03 1.24508510E-02 + 61 Mg 8.37840048E-03 -3.84232531E-04 6.82330893E-03 + 62 O 6.97931099E-03 -1.23497674E-02 -3.26070156E-04 + 63 O 6.94666050E-03 1.12688190E-03 3.98369621E-03 + 64 Mg -1.26136665E-03 6.10059165E-04 -7.67909988E-03 + 65 Mg -3.25483825E-03 1.06898541E-03 -5.24072805E-03 + 66 O -5.95857698E-03 -5.79598355E-04 1.28538073E-02 + 67 O 1.51300877E-03 -7.01365322E-03 1.04778424E-02 + 68 Mg -3.01433381E-03 1.65397335E-03 -1.49661067E-02 + 69 Mg -2.36100931E-03 7.66893953E-06 6.96587293E-03 + 70 O 1.13312635E-02 -1.19322201E-02 -1.28058405E-02 + 71 O -1.82292044E-03 1.44391421E-03 -1.27919305E-02 + 72 Mg 4.10022834E-04 2.69499193E-03 1.47665217E-02 + 73 Mg -1.33564179E-03 6.26397784E-04 -5.38538242E-03 + 74 O -6.36065623E-04 -3.79404095E-03 8.85838749E-03 + 75 O 2.20144096E-03 1.18326858E-03 1.49867004E-02 + 76 Mg 4.48529239E-03 -2.16071141E-03 -1.23058154E-02 + 77 Mg -2.90252557E-03 -6.74554158E-03 -1.48990413E-02 + 78 O -1.20276023E-03 -5.71129447E-06 1.43634291E-02 + 79 O 4.30709760E-03 -2.58900875E-05 9.98076501E-03 + 80 Mg 3.70164396E-04 1.23422637E-03 -8.87163072E-03 + 81 Mg -3.96042322E-04 9.13916578E-04 4.24796088E-03 + 82 O 1.06252655E-02 -1.47970393E-02 -1.19494932E-02 + 83 O -2.43231356E-03 7.29988184E-03 -7.06508001E-03 + 84 Mg -2.73973602E-03 -3.73722600E-03 1.14327244E-02 + 85 Mg 4.85399242E-04 -1.94778684E-03 -6.19239319E-03 + 86 O -1.95661079E-03 9.37917020E-03 6.02781244E-03 + 87 O 4.29459813E-03 -2.42902721E-03 1.84047490E-02 + 88 Mg 5.10474575E-03 -4.18022239E-03 -9.12208172E-03 + 89 Mg 1.73738377E-03 3.70133356E-03 -1.24894944E-02 + 90 O -8.00521122E-03 2.72694862E-03 2.26579225E-03 + 91 O -1.09387573E-02 -4.52432398E-03 1.79290661E-03 + 92 Mg 7.28004739E-03 -4.12702161E-03 -1.01984073E-02 + 93 Mg -1.98151123E-03 -9.60651849E-05 7.30385971E-03 + 94 O -8.78829722E-03 1.82403228E-02 -4.17695142E-03 + 95 O 6.38091278E-04 -1.82141385E-03 -5.20683810E-03 + 96 Mg 6.47306716E-04 -4.43565265E-03 8.19181660E-03 + 97 Mg -2.99243349E-03 -2.49706638E-04 -1.40032239E-04 + 98 O -8.85332521E-04 -2.41858418E-03 6.40811664E-03 + 99 O 2.74753716E-03 4.63567179E-03 6.01821806E-04 + 100 Mg 5.38427573E-03 -4.55153814E-04 -1.05854973E-02 + 101 Mg -2.65355985E-03 -1.88519869E-04 -1.16091474E-02 + 102 O -7.43906691E-04 3.44254685E-03 1.56652363E-02 + 103 O -4.47241587E-04 3.30581729E-03 2.37001452E-02 + 104 Mg 1.33214170E-03 1.84264033E-03 -1.27804332E-02 + 105 Al -4.27209328E-03 -5.48516882E-03 1.36217133E-02 + 106 O -2.83595815E-03 7.53670957E-04 -5.35564665E-03 + 107 O -9.18393432E-04 -6.38710301E-04 -2.15761741E-02 + 108 Mg 4.41456605E-03 6.38271048E-03 1.33944181E-02 + 109 Au 3.61282700E-04 -3.89789175E-03 5.02612114E-02 + 110 Au 1.95275661E-04 -7.60603384E-04 -4.10460569E-02 ------------------------------------------------------------------------------- Writing output files... - energy.out diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/output.data b/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/output.data index 2de55083b3..66fa94ac96 100644 --- a/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/output.data +++ b/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/output.data @@ -3,116 +3,116 @@ comment lattice 1.7097166001000002E+01 0.0000000000000000E+00 0.0000000000000000E+00 lattice 0.0000000000000000E+00 1.7097166001000002E+01 0.0000000000000000E+00 lattice 0.0000000000000000E+00 0.0000000000000000E+00 5.0000000000999997E+01 -atom 1.7077390207502003E+01 1.7033133769712002E+01 2.0026111118999999E+01 Mg 3.8754642084255575E-01 0.0000000000000000E+00 -4.0540768818329476E-01 -5.9724946654313538E-01 -8.3298955065584157E-02 -atom 2.8784590472999998E+00 2.8904829958000002E+00 2.0053576907000000E+01 O -3.4528810200548204E-01 0.0000000000000000E+00 -3.7546734711004365E-02 2.7201816348952423E-01 -1.0475296409583261E+00 -atom 7.2652159692999999E-02 1.7080954778737002E+01 2.4043132172000000E+01 O -3.4860533563947832E-01 0.0000000000000000E+00 2.6146767890627765E-01 1.6320522233912096E-01 -1.0738328344792099E-01 -atom 2.8780260733000000E+00 2.8998185634999998E+00 2.4032640394000001E+01 Mg 3.2634463055506957E-01 0.0000000000000000E+00 5.4383701593670383E-02 1.8676468968252327E-01 4.1655909259832563E-01 -atom 1.7040370588769001E+01 1.7074725410399001E+01 2.8111288945999998E+01 Mg 3.3576105473125495E-01 0.0000000000000000E+00 -9.2844372678552861E-02 -2.3392523940849147E-02 -2.6378026158781726E-01 -atom 2.8421666140000004E+00 2.8834652149000006E+00 2.8032859288999997E+01 O -3.4753171949426154E-01 0.0000000000000000E+00 1.9302034650737983E-02 7.6367195158336537E-02 1.2625623908628305E-02 -atom 6.5214500558000016E-02 1.7058420249857001E+01 3.2113867333000002E+01 O -3.0657037775413065E-01 0.0000000000000000E+00 -6.5479580056656952E-02 -7.1899646128467307E-04 1.1617194952277681E+00 -atom 2.8332198764000003E+00 2.7977822229000000E+00 3.2113907679000000E+01 Mg 3.2774522450614285E-01 0.0000000000000000E+00 4.3988863884847261E-02 -1.0614746332652238E-01 -1.2189835512908774E-01 -atom 1.9864553928000000E-02 1.0486013922000000E-02 3.6088078099000001E+01 Al 4.0857576607023249E-01 0.0000000000000000E+00 1.2610342844966835E-01 4.1152464767575676E-02 -8.1879391282160943E-02 -atom 2.7981764574999999E+00 2.8796998035999999E+00 3.6124511960000000E+01 O -2.8627853495590944E-01 0.0000000000000000E+00 7.4168905959726208E-02 1.5732989022450145E-02 2.5156137660377473E-02 -atom 1.7088713823570803E+01 1.7074561363286001E+01 4.0153894391000001E+01 O -3.6097782603223655E-01 0.0000000000000000E+00 4.3224915347818008E-03 6.9430716769509140E-03 -3.2480889974239618E-01 -atom 2.8234702698000000E+00 2.8619477365999999E+00 4.0124676317000002E+01 Mg 3.7857852312990498E-01 0.0000000000000000E+00 -6.6809800985799278E-02 6.8376162154622527E-02 -1.8290807490846095E-01 -atom 1.7084046370454001E+01 5.6888413584000004E+00 2.0013899747000000E+01 Mg 3.5891096237146025E-01 0.0000000000000000E+00 -6.0308834226304153E-01 4.4460025909219553E-01 2.8836181134351485E-01 -atom 2.8848335277000001E+00 8.5308909416999992E+00 1.9989943256000000E+01 O -4.0137374055117492E-01 0.0000000000000000E+00 6.6520928825243714E-02 -3.9268580908711398E-01 1.0989691100251053E-01 -atom 1.8241298201000001E-02 5.6837552365000006E+00 2.4026099825999999E+01 O -3.4467467099447713E-01 0.0000000000000000E+00 2.4234854629939062E-01 -2.1297661159326059E-01 -5.8778872755729128E-02 -atom 2.9361062157000006E+00 8.4795591997000006E+00 2.4082757439000002E+01 Mg 3.3189632409581771E-01 0.0000000000000000E+00 2.0174214341736146E-01 -7.4406141394056602E-02 1.7459853979987675E-01 -atom 1.6188356579000002E-02 5.6698041264999999E+00 2.8051270020000000E+01 Mg 3.3021747203789542E-01 0.0000000000000000E+00 -4.7143969200536713E-02 -6.1873065497951810E-02 -1.7398810428806125E-01 -atom 2.8977599905000000E+00 8.5660735577999993E+00 2.8036115495000001E+01 O -3.4939141249589095E-01 0.0000000000000000E+00 9.0857420592807547E-02 2.8751454681530449E-02 1.6099164890679210E-02 -atom 9.8433937020000009E-04 5.6927154290000006E+00 3.2118501962000003E+01 O -3.4292265457333765E-01 0.0000000000000000E+00 5.5238328063221577E-02 -7.5486224175818420E-02 1.3281043680334942E-01 -atom 2.8073628502000005E+00 8.5498039808000019E+00 3.2128399704000003E+01 Mg 3.3581725601177626E-01 0.0000000000000000E+00 -1.4780818559024816E-01 1.0892878374598354E-01 -3.2127425153663354E-02 -atom 1.7046169666499001E+01 5.7492786883000013E+00 3.6121753734000002E+01 Mg 3.2644652711420297E-01 0.0000000000000000E+00 -1.8437594362952830E-01 2.1778491153406063E-01 -7.5505662596469916E-02 -atom 2.9059518581000003E+00 8.5723518133999992E+00 3.6118083753999997E+01 O -3.0978566214403114E-01 0.0000000000000000E+00 6.4894186753767402E-01 -7.0838449715579255E-01 2.0614819031438769E-01 -atom 5.2199900982999997E-04 5.6455106974000007E+00 4.0180597257999999E+01 O -4.0090241352474548E-01 0.0000000000000000E+00 3.1281980704328272E-01 -1.8521878229001770E-01 1.2335184829338999E-01 -atom 2.8610732470000007E+00 8.5614353198999993E+00 4.0139419523999997E+01 Mg 3.9212503290115058E-01 0.0000000000000000E+00 -7.2055595469594863E-02 1.4834882850757775E-01 9.2935494026545995E-02 -atom 1.7057826762513002E+01 1.1415957378000000E+01 1.9959977720000001E+01 Mg 4.2062100968163879E-01 0.0000000000000000E+00 -6.3985461912682118E-02 3.4883382880180919E-02 -7.3604949091266225E-01 -atom 2.9183726113000006E+00 1.4291678041999999E+01 1.9988445497000001E+01 O -4.0057344880837226E-01 0.0000000000000000E+00 1.0145576509750426E-01 2.8313563142982118E-01 3.9380032843269264E-01 -atom 1.7075894413793002E+01 1.1421205582000002E+01 2.4027048543999999E+01 O -3.4726018624742483E-01 0.0000000000000000E+00 2.0044684333887643E-02 7.8307577944945694E-02 1.1166069267298571E-01 -atom 2.9026486927000001E+00 1.4185336528000002E+01 2.4050086987000000E+01 Mg 3.2674940487104104E-01 0.0000000000000000E+00 2.1833923781289485E-01 -1.5289844464552158E-01 8.1185656019502304E-03 -atom 1.7045656265742000E+01 1.1382810885000000E+01 2.8094293014999998E+01 Mg 3.3096364657072830E-01 0.0000000000000000E+00 -1.5255488901714009E-01 1.9122643644695653E-02 -7.6225470831550388E-02 -atom 2.9119668371000000E+00 1.4181088046000001E+01 2.8044752600999999E+01 O -3.4848275612736079E-01 0.0000000000000000E+00 4.1094871161811340E-02 -7.9817500594606558E-02 1.4634022137567789E-02 -atom 1.0413278368000002E-02 1.1323763827000002E+01 3.2100372837999998E+01 O -3.4105830417802269E-01 0.0000000000000000E+00 -2.4845373124894471E-01 7.6802563256041012E-02 1.6430865825082255E-01 -atom 2.7888050607000006E+00 1.4200832470000002E+01 3.2081624640000001E+01 Mg 3.3430692493787206E-01 0.0000000000000000E+00 -5.1101291278389867E-02 -1.5576793426975777E-01 -1.5193373263109672E-01 -atom 1.7091929343518501E+01 1.1380297133999999E+01 3.6148026784000002E+01 Mg 3.2922700317910530E-01 0.0000000000000000E+00 2.5007998713830583E-03 -1.6302628915412457E-01 -5.5344292767125838E-02 -atom 2.8964801357000005E+00 1.4225437477000002E+01 3.6102833042000000E+01 O -3.1341673278344012E-01 0.0000000000000000E+00 -6.1335425046000747E-01 6.1997201782880607E-01 6.1615127903242910E-02 -atom 1.7049035190295999E+01 1.1455866520000002E+01 4.0155035312999999E+01 O -4.0093712223464140E-01 0.0000000000000000E+00 -2.4036357042764658E-01 1.4306607132703691E-01 1.1078146830349427E-01 -atom 2.8743271236000005E+00 1.4294384262000001E+01 4.0132651035999999E+01 Mg 3.8773449402940785E-01 0.0000000000000000E+00 2.0284134763848069E-01 -1.0920168487345140E-01 6.2581173194128828E-02 -atom 5.7360837333000001E+00 1.7083132839117003E+01 2.0040227467000001E+01 Mg 3.7724979717101198E-01 0.0000000000000000E+00 5.6161366503235410E-01 -6.7753782870391177E-01 1.0492818671241902E-01 -atom 8.5193853072000003E+00 2.8764031199000000E+00 1.9994398985000000E+01 O -4.0225760744509642E-01 0.0000000000000000E+00 -1.8594951658113656E-01 -1.0706121315378594E-01 2.3555622156899758E-01 -atom 5.6375475999000004E+00 1.7056498228451002E+01 2.4029267612000002E+01 O -3.4507558961693352E-01 0.0000000000000000E+00 -2.5991022998774871E-01 8.0106278761395380E-02 -3.0567808491995235E-01 -atom 8.5444746323000018E+00 2.8328648157999998E+00 2.4073209125999998E+01 Mg 3.3725208481809771E-01 0.0000000000000000E+00 1.2060911647974090E-01 -5.1420885516850458E-02 6.4335245681617859E-02 -atom 5.6374929679000001E+00 8.9788629595000009E-03 2.8040190972000001E+01 Mg 3.3262221770758177E-01 0.0000000000000000E+00 -1.2418638096913737E-01 3.9425939942879511E-02 -1.7993609878116174E-01 -atom 8.5205746819000012E+00 2.8135749087000006E+00 2.8097702553000001E+01 O -3.4454695276886704E-01 0.0000000000000000E+00 -3.1119610388279841E-02 -3.6132687697643065E-02 1.5417259296718616E-01 -atom 5.7090540565000003E+00 1.6821528168000002E-02 3.2068389906000000E+01 O -3.4389776592485360E-01 0.0000000000000000E+00 -1.3719774010623573E-01 1.2312980992109292E-01 1.9065653015736175E-01 -atom 8.5099907611999992E+00 2.8387661466000003E+00 3.2089405585999998E+01 Mg 3.3579807786369698E-01 0.0000000000000000E+00 1.7999455227809585E-02 -7.4920178820450323E-02 -1.7923870234773770E-01 -atom 5.7491607504999998E+00 2.6551802873000005E-02 3.6161801185000002E+01 Mg 3.2749624777902880E-01 0.0000000000000000E+00 1.3961913927003128E-01 -2.2465347212829924E-02 -6.6803722047967667E-02 -atom 8.5696933089999998E+00 2.8243981820000004E+00 3.6095548903999997E+01 O -3.1231321488867092E-01 0.0000000000000000E+00 -6.7957327925782762E-01 6.6661418717908894E-01 1.2317036999659477E-01 -atom 5.6004605746999996E+00 1.7058153326061003E+01 4.0102869652999999E+01 O -3.9922884245278917E-01 0.0000000000000000E+00 -1.8356062199830131E-01 2.6341768906559315E-01 2.2667014058382481E-01 -atom 8.5839177868000025E+00 2.8525893410000003E+00 4.0129186941000000E+01 Mg 3.9667357233904377E-01 0.0000000000000000E+00 3.0840237345103710E-01 -1.4436740981543289E-01 2.6534955760579376E-01 -atom 5.6735244868000008E+00 5.6849201959000011E+00 1.9979804725000001E+01 Mg 3.6363757887628384E-01 0.0000000000000000E+00 4.7981100368584673E-01 4.2327281428654046E-01 1.9310019035710169E-01 -atom 8.5832999976000011E+00 8.5656793231999995E+00 1.9987182838999999E+01 O -4.0278078708714216E-01 0.0000000000000000E+00 1.3422930922000142E-01 -1.6143936170740883E-01 3.5621686144362164E-01 -atom 5.7075209596000001E+00 5.6897493150000011E+00 2.4036549652000001E+01 O -3.4318637932947843E-01 0.0000000000000000E+00 -2.3803830579527069E-01 -1.2621132348203079E-01 -1.8439997920384130E-02 -atom 8.6020291474000015E+00 8.5486919148999991E+00 2.3965788408999998E+01 Mg 3.2957602738995667E-01 0.0000000000000000E+00 1.9247523745550527E-01 9.2125269798789683E-03 -2.1617724816820064E-01 -atom 5.7493104546000007E+00 5.6905967816000000E+00 2.8035716479000001E+01 Mg 3.2897274729565218E-01 0.0000000000000000E+00 1.0115913304091129E-01 -1.5861289078983147E-02 -3.5751675942112093E-01 -atom 8.5305642648000024E+00 8.5336383575999992E+00 2.8041326564999999E+01 O -3.4644554279356898E-01 0.0000000000000000E+00 -5.7842455229237352E-02 5.9314651047831665E-02 5.6974391336839070E-02 -atom 5.6467260935000008E+00 5.6755829275000007E+00 3.2090861072000003E+01 O -3.0736967914486685E-01 0.0000000000000000E+00 4.0882900519732430E-02 1.4160821950695476E-02 1.0533601690622161E+00 -atom 8.5337005863000002E+00 8.5466174492999993E+00 3.2081751156999999E+01 Mg 3.3385085786404872E-01 0.0000000000000000E+00 1.4250922239715432E-02 -3.9463053219072571E-02 -1.5196803175109080E-01 -atom 5.6610188848999998E+00 5.6993559449999998E+00 3.6064080941000000E+01 Al 4.0540106041471374E-01 0.0000000000000000E+00 -1.2870308908974820E-01 4.0877787790139210E-02 -1.7598895457324409E-01 -atom 8.5010303797999995E+00 8.5362875267000007E+00 3.6131963186999997E+01 O -2.9095755554421537E-01 0.0000000000000000E+00 -8.8027133851729875E-02 -7.5769552086172268E-02 5.1533185139270916E-02 -atom 5.6984002350000003E+00 5.7462274801000000E+00 4.0178786901000002E+01 O -3.6351486693026397E-01 0.0000000000000000E+00 -5.6539711471643599E-02 2.4132875969775442E-02 -4.7973959145746120E-01 -atom 8.5592887233999999E+00 8.5947597306000016E+00 4.0146193152000002E+01 Mg 3.7979608113258995E-01 0.0000000000000000E+00 -3.8585190745945103E-02 -8.7395242494004138E-03 -1.9383621999661610E-01 -atom 5.6032739042000008E+00 1.1399683984000001E+01 1.9913916443000002E+01 Mg 4.2145070111420174E-01 0.0000000000000000E+00 -2.3171452839509832E-01 1.2020053621683538E-01 -7.4460350249281371E-01 -atom 8.5029228270000008E+00 1.4343324046000001E+01 2.0023014406000001E+01 O -4.0199218588899721E-01 0.0000000000000000E+00 -7.2178445791832621E-02 2.8011524267206150E-01 4.1089920767416610E-01 -atom 5.6720512753000012E+00 1.1358988262000000E+01 2.4060251955999998E+01 O -3.4498519866162791E-01 0.0000000000000000E+00 -7.1941381715501809E-02 1.3046935207435393E-02 1.6824538998202015E-01 -atom 8.5254411798000014E+00 1.4231011829000000E+01 2.4012346344000001E+01 Mg 3.3460363428540141E-01 0.0000000000000000E+00 -6.1755150364452394E-02 1.7156595250633969E-03 -1.3669018964394919E-01 -atom 5.7426630599999999E+00 1.1378874679999999E+01 2.8023933603000000E+01 Mg 3.2635232160568556E-01 0.0000000000000000E+00 8.2135167542994103E-02 -5.2135524369479485E-04 -2.5353722739442525E-01 -atom 8.6362523685000010E+00 1.4255022857000000E+01 2.8036097202000001E+01 O -3.4955308075854424E-01 0.0000000000000000E+00 9.4569790123474981E-02 -3.1306826176022533E-02 5.4854234437470825E-02 -atom 5.7117658322000002E+00 1.1454697101000001E+01 3.2073160784000002E+01 O -3.4484725839467495E-01 0.0000000000000000E+00 1.2197124810016054E-01 -1.2211482558462508E-01 8.9779144613405165E-02 -atom 8.5246584174999995E+00 1.4270581047000002E+01 3.2102696917000003E+01 Mg 3.3739998692985307E-01 0.0000000000000000E+00 -4.1766741962026156E-02 1.1530652503293749E-01 -4.4382633127862822E-02 -atom 5.7186666391000012E+00 1.1422359334999999E+01 3.6101213659999999E+01 Mg 3.2894445566074909E-01 0.0000000000000000E+00 -3.5058927496440379E-02 1.2290850655891604E-01 -6.2032777112880966E-02 -atom 8.5627598477000006E+00 1.4273198941000002E+01 3.6166519037999997E+01 O -3.1041384352124474E-01 0.0000000000000000E+00 6.7976708064630476E-01 -6.6070009765432214E-01 6.5565972560864536E-02 -atom 5.7264381750000002E+00 1.1398781375000002E+01 4.0260042284000001E+01 O -4.0400692096369722E-01 0.0000000000000000E+00 2.0635755877861592E-01 -2.8917619528558242E-01 1.6033720515225547E-01 -atom 8.5102664156000021E+00 1.4232221424000002E+01 4.0091178051000000E+01 Mg 3.8575696791216796E-01 0.0000000000000000E+00 -2.7205020729254226E-01 1.4876830604590133E-01 6.7366855561967601E-02 -atom 1.1401532344000001E+01 4.5076087540000004E-02 2.0029059109999999E+01 Mg 4.0720155642693928E-01 0.0000000000000000E+00 -6.6695601179836667E-02 7.1220239375856170E-02 -4.2936560670124591E-01 -atom 1.4239757122000000E+01 2.8608573080000004E+00 1.9951038843999999E+01 O -4.0101664699159995E-01 0.0000000000000000E+00 1.7975758478180767E-01 3.8635242108374733E-02 1.9450880900834497E-01 -atom 1.1393443466000003E+01 1.7096738299317003E+01 2.4001081706000001E+01 O -3.4416527524751805E-01 0.0000000000000000E+00 -1.1729644717178184E-02 -5.1750959985221810E-03 -5.9511270812098706E-02 -atom 1.4231685554000000E+01 2.8864018680000005E+00 2.4021645382999999E+01 Mg 3.3675706927185722E-01 0.0000000000000000E+00 -1.5085851086100555E-01 7.3127692244827305E-02 -2.9599059979900994E-02 -atom 1.1402686003000001E+01 3.9371628390000003E-02 2.8113584924999998E+01 Mg 3.2933448052270353E-01 0.0000000000000000E+00 8.5019117481309858E-02 7.7426995667203763E-02 -7.5369166503026955E-02 -atom 1.4244927525000000E+01 2.8375641675000005E+00 2.8036863637000000E+01 O -3.4477718787002931E-01 0.0000000000000000E+00 9.6425017069007943E-03 -2.9037307490084215E-02 5.3367677733570110E-02 -atom 1.1395989211000002E+01 4.7920427509000009E-03 3.2086785538000001E+01 O -3.4148980189095418E-01 0.0000000000000000E+00 1.4221656594040014E-01 -1.5827446559401609E-01 1.5126863748366834E-01 -atom 1.4238799238000002E+01 2.8820363931000004E+00 3.2090336899999997E+01 Mg 3.4052416311836115E-01 0.0000000000000000E+00 -5.1516786014328193E-02 1.6242695591145831E-01 -1.4281385210946498E-01 -atom 1.1420507253000000E+01 1.8697459156999999E-02 3.6120652571999997E+01 Mg 3.2797900247409201E-01 0.0000000000000000E+00 -5.2789077726027873E-02 7.5085644910299870E-02 -6.1149911929716361E-02 -atom 1.4268517750000003E+01 2.8561106375000000E+00 3.6168027133000002E+01 O -3.1202496436251664E-01 0.0000000000000000E+00 6.1601214577102315E-01 -6.6260844466272006E-01 1.0963049816624158E-01 -atom 1.1414591957000003E+01 1.7014573542456002E+01 4.0173253651000003E+01 O -4.0170488089225698E-01 0.0000000000000000E+00 2.1879410768868296E-01 -2.1099730772883254E-01 1.3678068768714441E-01 -atom 1.4256298422000002E+01 2.8717039193999998E+00 4.0140854601000001E+01 Mg 3.8990455382858352E-01 0.0000000000000000E+00 -1.7079151085256533E-01 3.0549965552352948E-01 8.9769864757965945E-02 -atom 1.1393721861000001E+01 5.7236951243999998E+00 2.0010035087999999E+01 Mg 4.0564920068293359E-01 0.0000000000000000E+00 -7.5204493875483001E-03 6.7244558170591856E-02 -3.6177002192711710E-01 -atom 1.4257639788000002E+01 8.4981605285000015E+00 1.9925047364000001E+01 O -4.0173957047619785E-01 0.0000000000000000E+00 -6.3890805701146913E-02 -1.1049978013587768E-01 2.7893077793598686E-01 -atom 1.1373306754000000E+01 5.7232945403000013E+00 2.3983895820000001E+01 O -3.4397137393582938E-01 0.0000000000000000E+00 -3.9345182457689871E-02 6.5804838550242842E-02 -1.7016272311210401E-01 -atom 1.4251016393000000E+01 8.5961130012000027E+00 2.4011062539000001E+01 Mg 3.3775256850100221E-01 0.0000000000000000E+00 -1.2025780317737100E-01 8.8530447816932867E-02 -6.2535277079497673E-02 -atom 1.1392303111000002E+01 5.6922237034000007E+00 2.8086502354999997E+01 Mg 3.3810574325214554E-01 0.0000000000000000E+00 3.9864257023120145E-02 -1.5822306994997315E-02 -7.1264541528561196E-02 -atom 1.4307995467000000E+01 8.5052796176999994E+00 2.8127594521999999E+01 O -3.4697412753112439E-01 0.0000000000000000E+00 9.5077926761825207E-03 3.7055235382828615E-02 2.0642872884936544E-01 -atom 1.1467787838000001E+01 5.7303018143000006E+00 3.2140124452000002E+01 O -3.4228989952155159E-01 0.0000000000000000E+00 -8.7637559739152673E-02 1.6564901791323663E-01 1.1529273862271916E-01 -atom 1.4223684114000001E+01 8.5394621151999992E+00 3.2083417384999997E+01 Mg 3.2851914875014759E-01 0.0000000000000000E+00 3.8313110376519695E-02 -6.5061995691577404E-02 -1.6615591153818987E-01 -atom 1.1398360231000000E+01 5.6984501048000000E+00 3.6109137658999998E+01 Mg 3.2523487558714897E-01 0.0000000000000000E+00 1.5552091206776339E-01 -1.1939516188565678E-01 -3.9077242665188763E-02 -atom 1.4243599161000002E+01 8.4926708933999997E+00 3.6111924268000003E+01 O -3.1244716202525186E-01 0.0000000000000000E+00 -5.7200778640301719E-01 6.9468778294848132E-01 2.5994179415465744E-02 -atom 1.1387116342000001E+01 5.7224672938000012E+00 4.0150551843000002E+01 O -4.0328538212784037E-01 0.0000000000000000E+00 -2.5485827753240869E-01 1.3824571657138748E-01 1.2987013191639640E-01 -atom 1.4251826367000001E+01 8.5541300360000001E+00 4.0169736718999999E+01 Mg 3.9189500354616447E-01 0.0000000000000000E+00 2.0740066915584934E-01 -2.7453831410416013E-01 2.5109447735568580E-01 -atom 1.1397087406000001E+01 1.1432029951000001E+01 1.9991521328999998E+01 Mg 4.1608112560240978E-01 0.0000000000000000E+00 1.3379843351089200E-02 -2.2386415387295241E-02 -5.9998250747813797E-01 -atom 1.4222100486000002E+01 1.4237423386000001E+01 1.9890837445999999E+01 O -3.9854728530567651E-01 0.0000000000000000E+00 3.9314351344132074E-02 9.4674668453488486E-02 2.2879434540643850E-01 -atom 1.1397172084999999E+01 1.1362254483999999E+01 2.4106729256000001E+01 O -3.4290177227921986E-01 0.0000000000000000E+00 -3.4629846247654944E-02 -6.7034132396775983E-02 1.4718942800213683E-01 -atom 1.4223050564000001E+01 1.4272733426000002E+01 2.4026767277000001E+01 Mg 3.3724477618608983E-01 0.0000000000000000E+00 -1.2394756890522257E-01 2.2939431596143686E-02 8.1439651721330331E-03 -atom 1.1412415162000000E+01 1.1398466358000000E+01 2.8036581274000000E+01 Mg 3.2881673324828015E-01 0.0000000000000000E+00 1.0887575975774186E-01 -3.4100100992644586E-02 -3.2867551530608913E-01 -atom 1.4265352610000001E+01 1.4216093689000001E+01 2.8052093902999996E+01 O -3.4532102187013114E-01 0.0000000000000000E+00 -7.6559813322838538E-02 -5.3029067456034737E-02 1.0612071956131727E-01 -atom 1.1401696598999999E+01 1.1369599225000000E+01 3.2083243398000000E+01 O -3.0674366857600288E-01 0.0000000000000000E+00 3.9676077409008796E-02 -9.9824784044664407E-03 1.0575303107801179E+00 -atom 1.4233083328000001E+01 1.4215807831000001E+01 3.2083725031999997E+01 Mg 3.3265118722471898E-01 0.0000000000000000E+00 -3.8493632936704394E-02 -1.4177886040031326E-01 -1.8960239092946968E-01 -atom 1.1446195847000000E+01 1.1455486685000000E+01 3.6062830566000002E+01 Al 4.0352126777288466E-01 0.0000000000000000E+00 1.8234981664616570E-01 2.0355924148091536E-01 -2.3717352652316878E-01 -atom 1.4275939497000001E+01 1.4231407235000002E+01 3.6076973256999999E+01 O -2.8569237148357496E-01 0.0000000000000000E+00 -4.1976666982925563E-02 -4.5923481708409278E-03 -5.3277639552248256E-02 -atom 1.1412436308000000E+01 1.1399368513000002E+01 4.0122450030000003E+01 O -3.5786084404932272E-01 0.0000000000000000E+00 -1.7156795122615070E-02 7.6087239353851309E-03 -4.0086134719317618E-01 -atom 1.4206953179000001E+01 1.4201432515000002E+01 4.0151366428999999E+01 Mg 3.7726573793025292E-01 0.0000000000000000E+00 -1.1307122799766245E-01 -1.3138602796905605E-01 -7.4166678769903946E-02 -atom 2.7674441650000001E+00 3.2676547854000000E+00 1.5266538963000000E+01 Au -7.0893134355057121E-03 0.0000000000000000E+00 1.3763343111320606E-02 -1.0908077553445324E-01 -4.8099815450051880E-01 -atom 2.7884963172999999E+00 3.1844017731000003E+00 1.0716139441999999E+01 Au -2.1339346719167973E-01 0.0000000000000000E+00 6.2693090198430069E-05 -1.7249018941839858E-04 1.0197158853787432E-01 +atom 1.7077390207502003E+01 1.7033133769712002E+01 2.0026111118999999E+01 Mg 3.8754642084255575E-01 0.0000000000000000E+00 6.3942313339620327E-03 7.3206074844131882E-03 -6.0565176078328136E-03 +atom 2.8784590472999998E+00 2.8904829958000002E+00 2.0053576907000000E+01 O -3.4528810200548204E-01 0.0000000000000000E+00 -3.2306193528618293E-03 -6.9276422476217013E-03 -8.2060397144895214E-04 +atom 7.2652159692999999E-02 1.7080954778737002E+01 2.4043132172000000E+01 O -3.4860533563947832E-01 0.0000000000000000E+00 -1.0176680709961803E-02 1.2878786082081777E-03 1.0557393925095958E-02 +atom 2.8780260733000000E+00 2.8998185634999998E+00 2.4032640394000001E+01 Mg 3.2634463055506957E-01 0.0000000000000000E+00 -4.8158538034540517E-03 -1.0981459910903400E-02 -8.3390845236406014E-03 +atom 1.7040370588769001E+01 1.7074725410399001E+01 2.8111288945999998E+01 Mg 3.3576105473125495E-01 0.0000000000000000E+00 8.6209668605630695E-03 -2.2053307298718980E-04 -2.5840364844514116E-02 +atom 2.8421666140000004E+00 2.8834652149000006E+00 2.8032859288999997E+01 O -3.4753171949426154E-01 0.0000000000000000E+00 -5.1638783769050907E-04 -4.7995266676887291E-03 1.6245842665764884E-02 +atom 6.5214500558000016E-02 1.7058420249857001E+01 3.2113867333000002E+01 O -3.0657037775413065E-01 0.0000000000000000E+00 -9.0057731489624430E-03 6.5132828095130612E-04 2.2075128688563626E-02 +atom 2.8332198764000003E+00 2.7977822229000000E+00 3.2113907679000000E+01 Mg 3.2774522450614285E-01 0.0000000000000000E+00 2.3157150555108497E-03 5.4175213160863383E-03 -1.6009529101015569E-02 +atom 1.9864553928000000E-02 1.0486013922000000E-02 3.6088078099000001E+01 Al 4.0857576607023249E-01 0.0000000000000000E+00 -1.2894929079331687E-03 -2.0281815521606874E-04 1.3582478438459895E-02 +atom 2.7981764574999999E+00 2.8796998035999999E+00 3.6124511960000000E+01 O -2.8627853495590944E-01 0.0000000000000000E+00 3.3744150620910397E-03 -4.5940566421876546E-03 -6.4819867630420570E-03 +atom 1.7088713823570803E+01 1.7074561363286001E+01 4.0153894391000001E+01 O -3.6097782603223655E-01 0.0000000000000000E+00 -3.1668661522976454E-04 2.1443179405676786E-03 -2.4738525509958781E-02 +atom 2.8234702698000000E+00 2.8619477365999999E+00 4.0124676317000002E+01 Mg 3.7857852312990498E-01 0.0000000000000000E+00 1.3963236327604722E-03 -1.5462310454544121E-04 1.4654885156799259E-02 +atom 1.7084046370454001E+01 5.6888413584000004E+00 2.0013899747000000E+01 Mg 3.5891096237146025E-01 0.0000000000000000E+00 4.3061031345619757E-06 1.8026453060241716E-03 -9.7599062538725103E-03 +atom 2.8848335277000001E+00 8.5308909416999992E+00 1.9989943256000000E+01 O -4.0137374055117492E-01 0.0000000000000000E+00 -4.3312813035470835E-03 6.8967777611760490E-03 5.5793281315853448E-03 +atom 1.8241298201000001E-02 5.6837552365000006E+00 2.4026099825999999E+01 O -3.4467467099447713E-01 0.0000000000000000E+00 -3.2095446521978616E-03 1.9228614235522327E-03 1.2272990859988375E-02 +atom 2.9361062157000006E+00 8.4795591997000006E+00 2.4082757439000002E+01 Mg 3.3189632409581771E-01 0.0000000000000000E+00 -9.0181673196953627E-03 8.3100623166869735E-03 -1.5393530826063146E-02 +atom 1.6188356579000002E-02 5.6698041264999999E+00 2.8051270020000000E+01 Mg 3.3021747203789542E-01 0.0000000000000000E+00 3.0542744473375798E-03 2.6195523397348243E-03 -8.0873398625815694E-03 +atom 2.8977599905000000E+00 8.5660735577999993E+00 2.8036115495000001E+01 O -3.4939141249589095E-01 0.0000000000000000E+00 -3.0942090285027467E-03 -4.8204913098725596E-03 1.4948538524315318E-02 +atom 9.8433937020000009E-04 5.6927154290000006E+00 3.2118501962000003E+01 O -3.4292265457333765E-01 0.0000000000000000E+00 6.1810270977855346E-04 -3.7971103074195631E-03 6.5134601449803285E-03 +atom 2.8073628502000005E+00 8.5498039808000019E+00 3.2128399704000003E+01 Mg 3.3581725601177626E-01 0.0000000000000000E+00 1.7759790865310527E-03 1.7505392858426286E-04 -1.9203660772195152E-02 +atom 1.7046169666499001E+01 5.7492786883000013E+00 3.6121753734000002E+01 Mg 3.2644652711420297E-01 0.0000000000000000E+00 2.7172177615027910E-03 -3.4661479873400233E-03 3.9373661164827552E-03 +atom 2.9059518581000003E+00 8.5723518133999992E+00 3.6118083753999997E+01 O -3.0978566214403114E-01 0.0000000000000000E+00 6.9233910316604174E-03 -1.3673267062983474E-02 -5.6887572122473716E-03 +atom 5.2199900982999997E-04 5.6455106974000007E+00 4.0180597257999999E+01 O -4.0090241352474548E-01 0.0000000000000000E+00 2.0656998950018007E-04 6.8489885948872743E-03 -6.7425466236517287E-03 +atom 2.8610732470000007E+00 8.5614353198999993E+00 4.0139419523999997E+01 Mg 3.9212503290115058E-01 0.0000000000000000E+00 -1.2920597065602430E-03 3.8468335328169009E-03 1.1846381822452973E-02 +atom 1.7057826762513002E+01 1.1415957378000000E+01 1.9959977720000001E+01 Mg 4.2062100968163879E-01 0.0000000000000000E+00 4.5704712373543632E-03 -5.0628800053040728E-03 4.4471052579860950E-03 +atom 2.9183726113000006E+00 1.4291678041999999E+01 1.9988445497000001E+01 O -4.0057344880837226E-01 0.0000000000000000E+00 -9.8026687041476990E-03 -6.5050947134458427E-03 -9.0030439961554898E-04 +atom 1.7075894413793002E+01 1.1421205582000002E+01 2.4027048543999999E+01 O -3.4726018624742483E-01 0.0000000000000000E+00 -8.7256375187318689E-04 -3.8319962497172081E-03 8.2521553077367724E-03 +atom 2.9026486927000001E+00 1.4185336528000002E+01 2.4050086987000000E+01 Mg 3.2674940487104104E-01 0.0000000000000000E+00 -7.3146950123129540E-03 4.6584440110477862E-03 -1.1461117363893217E-02 +atom 1.7045656265742000E+01 1.1382810885000000E+01 2.8094293014999998E+01 Mg 3.3096364657072830E-01 0.0000000000000000E+00 9.8271971714422781E-03 -1.7780978589010885E-03 -1.6271453830828092E-02 +atom 2.9119668371000000E+00 1.4181088046000001E+01 2.8044752600999999E+01 O -3.4848275612736079E-01 0.0000000000000000E+00 -8.3308583072271292E-03 6.9435549655595891E-03 1.4370508236091187E-02 +atom 1.0413278368000002E-02 1.1323763827000002E+01 3.2100372837999998E+01 O -3.4105830417802269E-01 0.0000000000000000E+00 -3.5926352695328637E-03 8.6702476073443353E-03 9.7450781474684497E-03 +atom 2.7888050607000006E+00 1.4200832470000002E+01 3.2081624640000001E+01 Mg 3.3430692493787206E-01 0.0000000000000000E+00 1.3849396325822586E-02 -8.8800034756595801E-04 -1.1207903024503663E-02 +atom 1.7091929343518501E+01 1.1380297133999999E+01 3.6148026784000002E+01 Mg 3.2922700317910530E-01 0.0000000000000000E+00 4.7375804458300481E-03 5.1649939896621544E-04 2.7084262174023087E-03 +atom 2.8964801357000005E+00 1.4225437477000002E+01 3.6102833042000000E+01 O -3.1341673278344012E-01 0.0000000000000000E+00 -1.6000600728052532E-02 1.3067349318407835E-02 -5.7038327650617152E-03 +atom 1.7049035190295999E+01 1.1455866520000002E+01 4.0155035312999999E+01 O -4.0093712223464140E-01 0.0000000000000000E+00 4.2595253420321172E-03 -5.5329007880406643E-03 -6.0519509229830558E-03 +atom 2.8743271236000005E+00 1.4294384262000001E+01 4.0132651035999999E+01 Mg 3.8773449402940785E-01 0.0000000000000000E+00 -2.6084045359307789E-03 -7.3794837842423577E-03 9.7461179609197417E-03 +atom 5.7360837333000001E+00 1.7083132839117003E+01 2.0040227467000001E+01 Mg 3.7724979717101198E-01 0.0000000000000000E+00 -4.9288972164472419E-03 4.8916238063115951E-03 -7.6622962960155817E-03 +atom 8.5193853072000003E+00 2.8764031199000000E+00 1.9994398985000000E+01 O -4.0225760744509642E-01 0.0000000000000000E+00 2.7824475314454579E-03 -2.7842140498153246E-04 5.8569318584886735E-03 +atom 5.6375475999000004E+00 1.7056498228451002E+01 2.4029267612000002E+01 O -3.4507558961693352E-01 0.0000000000000000E+00 8.9862208164343885E-03 5.4236504228766785E-03 1.5334072321950533E-02 +atom 8.5444746323000018E+00 2.8328648157999998E+00 2.4073209125999998E+01 Mg 3.3725208481809771E-01 0.0000000000000000E+00 -2.7356006005930704E-03 4.1767428694590019E-04 -1.7200595555746663E-02 +atom 5.6374929679000001E+00 8.9788629595000009E-03 2.8040190972000001E+01 Mg 3.3262221770758177E-01 0.0000000000000000E+00 2.7582092338177492E-03 -4.2746351626013132E-03 -8.6956020907604618E-03 +atom 8.5205746819000012E+00 2.8135749087000006E+00 2.8097702553000001E+01 O -3.4454695276886704E-01 0.0000000000000000E+00 4.1924977330919750E-03 5.8197652898045902E-03 6.8762769104935640E-03 +atom 5.7090540565000003E+00 1.6821528168000002E-02 3.2068389906000000E+01 O -3.4389776592485360E-01 0.0000000000000000E+00 -2.2411775491088773E-03 -6.9244011007197986E-04 1.1403655003559809E-02 +atom 8.5099907611999992E+00 2.8387661466000003E+00 3.2089405585999998E+01 Mg 3.3579807786369698E-01 0.0000000000000000E+00 3.7783797470744042E-03 -2.2954590000296032E-03 -9.7604783931719962E-03 +atom 5.7491607504999998E+00 2.6551802873000005E-02 3.6161801185000002E+01 Mg 3.2749624777902880E-01 0.0000000000000000E+00 -4.8939713726353831E-03 -3.1543763840786378E-03 -1.3121658463306270E-03 +atom 8.5696933089999998E+00 2.8243981820000004E+00 3.6095548903999997E+01 O -3.1231321488867092E-01 0.0000000000000000E+00 -1.1928203105001750E-02 1.2608751454290489E-02 -4.1668901815038557E-03 +atom 5.6004605746999996E+00 1.7058153326061003E+01 4.0102869652999999E+01 O -3.9922884245278917E-01 0.0000000000000000E+00 9.6810687603713641E-03 7.6664731835917954E-03 -5.1152191005215822E-03 +atom 8.5839177868000025E+00 2.8525893410000003E+00 4.0129186941000000E+01 Mg 3.9667357233904377E-01 0.0000000000000000E+00 -2.4646733810450151E-03 -1.4274662615619913E-03 9.1729645453983398E-03 +atom 5.6735244868000008E+00 5.6849201959000011E+00 1.9979804725000001E+01 Mg 3.6363757887628384E-01 0.0000000000000000E+00 6.3498886488569392E-03 2.3305644162682549E-03 -7.8907351525532993E-03 +atom 8.5832999976000011E+00 8.5656793231999995E+00 1.9987182838999999E+01 O -4.0278078708714216E-01 0.0000000000000000E+00 -2.7807620501785362E-03 5.3751203874875452E-03 2.0043017112146913E-04 +atom 5.7075209596000001E+00 5.6897493150000011E+00 2.4036549652000001E+01 O -3.4318637932947843E-01 0.0000000000000000E+00 3.2478530475370023E-03 -1.3791529622587874E-03 1.0608084715888666E-02 +atom 8.6020291474000015E+00 8.5486919148999991E+00 2.3965788408999998E+01 Mg 3.2957602738995667E-01 0.0000000000000000E+00 -6.6633741398287091E-03 9.8220245243043963E-06 -6.5329372132655727E-03 +atom 5.7493104546000007E+00 5.6905967816000000E+00 2.8035716479000001E+01 Mg 3.2897274729565218E-01 0.0000000000000000E+00 -6.8605110923418873E-03 2.0969492354322521E-03 -1.1532494043857823E-02 +atom 8.5305642648000024E+00 8.5336383575999992E+00 2.8041326564999999E+01 O -3.4644554279356898E-01 0.0000000000000000E+00 6.1463357570624294E-03 -2.0502323418726902E-03 1.5424933506413961E-02 +atom 5.6467260935000008E+00 5.6755829275000007E+00 3.2090861072000003E+01 O -3.0736967914486685E-01 0.0000000000000000E+00 5.5024976205931110E-03 2.0142868541980514E-03 2.5961402001303688E-02 +atom 8.5337005863000002E+00 8.5466174492999993E+00 3.2081751156999999E+01 Mg 3.3385085786404872E-01 0.0000000000000000E+00 -1.0764181013486059E-03 2.0115639040056070E-03 -1.0999263880240502E-02 +atom 5.6610188848999998E+00 5.6993559449999998E+00 3.6064080941000000E+01 Al 4.0540106041471374E-01 0.0000000000000000E+00 2.8009902465723365E-03 5.0641288248106835E-03 1.2979912155550204E-02 +atom 8.5010303797999995E+00 8.5362875267000007E+00 3.6131963186999997E+01 O -2.9095755554421537E-01 0.0000000000000000E+00 6.3395489941314167E-04 -1.5485629355556040E-03 -1.1003840484156931E-02 +atom 5.6984002350000003E+00 5.7462274801000000E+00 4.0178786901000002E+01 O -3.6351486693026397E-01 0.0000000000000000E+00 1.0326089098470513E-04 -6.9696780890530566E-03 -2.3736508681792376E-02 +atom 8.5592887233999999E+00 8.5947597306000016E+00 4.0146193152000002E+01 Mg 3.7979608113258995E-01 0.0000000000000000E+00 -1.6496390584079086E-03 -3.2378575017581613E-03 1.2450851031378459E-02 +atom 5.6032739042000008E+00 1.1399683984000001E+01 1.9913916443000002E+01 Mg 4.2145070111420174E-01 0.0000000000000000E+00 8.3784004786685781E-03 -3.8423253062821430E-04 6.8233089252856165E-03 +atom 8.5029228270000008E+00 1.4343324046000001E+01 2.0023014406000001E+01 O -4.0199218588899721E-01 0.0000000000000000E+00 6.9793109854266273E-03 -1.2349767394294974E-02 -3.2607015600117175E-04 +atom 5.6720512753000012E+00 1.1358988262000000E+01 2.4060251955999998E+01 O -3.4498519866162791E-01 0.0000000000000000E+00 6.9466605021431121E-03 1.1268819000121711E-03 3.9836962050254776E-03 +atom 8.5254411798000014E+00 1.4231011829000000E+01 2.4012346344000001E+01 Mg 3.3460363428540141E-01 0.0000000000000000E+00 -1.2613666481907460E-03 6.1005916471152831E-04 -7.6790998843863194E-03 +atom 5.7426630599999999E+00 1.1378874679999999E+01 2.8023933603000000E+01 Mg 3.2635232160568556E-01 0.0000000000000000E+00 -3.2548382489912151E-03 1.0689854132858807E-03 -5.2407280545657357E-03 +atom 8.6362523685000010E+00 1.4255022857000000E+01 2.8036097202000001E+01 O -3.4955308075854424E-01 0.0000000000000000E+00 -5.9585769798944938E-03 -5.7959835512208817E-04 1.2853807277589639E-02 +atom 5.7117658322000002E+00 1.1454697101000001E+01 3.2073160784000002E+01 O -3.4484725839467495E-01 0.0000000000000000E+00 1.5130087735588107E-03 -7.0136532227194313E-03 1.0477842421874831E-02 +atom 8.5246584174999995E+00 1.4270581047000002E+01 3.2102696917000003E+01 Mg 3.3739998692985307E-01 0.0000000000000000E+00 -3.0143338082054142E-03 1.6539733543596803E-03 -1.4966106735093404E-02 +atom 5.7186666391000012E+00 1.1422359334999999E+01 3.6101213659999999E+01 Mg 3.2894445566074909E-01 0.0000000000000000E+00 -2.3610093148251684E-03 7.6689395297516478E-06 6.9658729338061328E-03 +atom 8.5627598477000006E+00 1.4273198941000002E+01 3.6166519037999997E+01 O -3.1041384352124474E-01 0.0000000000000000E+00 1.1331263514613400E-02 -1.1932220132911342E-02 -1.2805840457256374E-02 +atom 5.7264381750000002E+00 1.1398781375000002E+01 4.0260042284000001E+01 O -4.0400692096369722E-01 0.0000000000000000E+00 -1.8229204384352102E-03 1.4439142063779550E-03 -1.2791930468013238E-02 +atom 8.5102664156000021E+00 1.4232221424000002E+01 4.0091178051000000E+01 Mg 3.8575696791216796E-01 0.0000000000000000E+00 4.1002283426106248E-04 2.6949919330879605E-03 1.4766521746162470E-02 +atom 1.1401532344000001E+01 4.5076087540000004E-02 2.0029059109999999E+01 Mg 4.0720155642693928E-01 0.0000000000000000E+00 -1.3356417935715542E-03 6.2639778384016270E-04 -5.3853824214270662E-03 +atom 1.4239757122000000E+01 2.8608573080000004E+00 1.9951038843999999E+01 O -4.0101664699159995E-01 0.0000000000000000E+00 -6.3606562301570901E-04 -3.7940409469871578E-03 8.8583874927182955E-03 +atom 1.1393443466000003E+01 1.7096738299317003E+01 2.4001081706000001E+01 O -3.4416527524751805E-01 0.0000000000000000E+00 2.2014409570803423E-03 1.1832685795368151E-03 1.4986700387604732E-02 +atom 1.4231685554000000E+01 2.8864018680000005E+00 2.4021645382999999E+01 Mg 3.3675706927185722E-01 0.0000000000000000E+00 4.4852923928681296E-03 -2.1607114107522439E-03 -1.2305815437352839E-02 +atom 1.1402686003000001E+01 3.9371628390000003E-02 2.8113584924999998E+01 Mg 3.2933448052270353E-01 0.0000000000000000E+00 -2.9025255698142227E-03 -6.7455415791007568E-03 -1.4899041316986203E-02 +atom 1.4244927525000000E+01 2.8375641675000005E+00 2.8036863637000000E+01 O -3.4477718787002931E-01 0.0000000000000000E+00 -1.2027602290973177E-03 -5.7112944658733617E-06 1.4363429138147374E-02 +atom 1.1395989211000002E+01 4.7920427509000009E-03 3.2086785538000001E+01 O -3.4148980189095418E-01 0.0000000000000000E+00 4.3070976009078801E-03 -2.5890087519254225E-05 9.9807650134252981E-03 +atom 1.4238799238000002E+01 2.8820363931000004E+00 3.2090336899999997E+01 Mg 3.4052416311836115E-01 0.0000000000000000E+00 3.7016439558227031E-04 1.2342263662914149E-03 -8.8716307239533245E-03 +atom 1.1420507253000000E+01 1.8697459156999999E-02 3.6120652571999997E+01 Mg 3.2797900247409201E-01 0.0000000000000000E+00 -3.9604232231655662E-04 9.1391657777983198E-04 4.2479608785334789E-03 +atom 1.4268517750000003E+01 2.8561106375000000E+00 3.6168027133000002E+01 O -3.1202496436251664E-01 0.0000000000000000E+00 1.0625265489933205E-02 -1.4797039347343189E-02 -1.1949493233449793E-02 +atom 1.1414591957000003E+01 1.7014573542456002E+01 4.0173253651000003E+01 O -4.0170488089225698E-01 0.0000000000000000E+00 -2.4323135642618835E-03 7.2998818438267951E-03 -7.0650800130120555E-03 +atom 1.4256298422000002E+01 2.8717039193999998E+00 4.0140854601000001E+01 Mg 3.8990455382858352E-01 0.0000000000000000E+00 -2.7397360154126716E-03 -3.7372260016013711E-03 1.1432724384265690E-02 +atom 1.1393721861000001E+01 5.7236951243999998E+00 2.0010035087999999E+01 Mg 4.0564920068293359E-01 0.0000000000000000E+00 4.8539924207919064E-04 -1.9477868423461925E-03 -6.1923931935608991E-03 +atom 1.4257639788000002E+01 8.4981605285000015E+00 1.9925047364000001E+01 O -4.0173957047619785E-01 0.0000000000000000E+00 -1.9566107904133369E-03 9.3791702037976533E-03 6.0278124403964854E-03 +atom 1.1373306754000000E+01 5.7232945403000013E+00 2.3983895820000001E+01 O -3.4397137393582938E-01 0.0000000000000000E+00 4.2945981315767844E-03 -2.4290272069096264E-03 1.8404748969888484E-02 +atom 1.4251016393000000E+01 8.5961130012000027E+00 2.4011062539000001E+01 Mg 3.3775256850100221E-01 0.0000000000000000E+00 5.1047457486256831E-03 -4.1802223903174016E-03 -9.1220817208201889E-03 +atom 1.1392303111000002E+01 5.6922237034000007E+00 2.8086502354999997E+01 Mg 3.3810574325214554E-01 0.0000000000000000E+00 1.7373837650251915E-03 3.7013335643038847E-03 -1.2489494355626416E-02 +atom 1.4307995467000000E+01 8.5052796176999994E+00 2.8127594521999999E+01 O -3.4697412753112439E-01 0.0000000000000000E+00 -8.0052112226679465E-03 2.7269486209104154E-03 2.2657922547894812E-03 +atom 1.1467787838000001E+01 5.7303018143000006E+00 3.2140124452000002E+01 O -3.4228989952155159E-01 0.0000000000000000E+00 -1.0938757347730508E-02 -4.5243239785911545E-03 1.7929066080778868E-03 +atom 1.4223684114000001E+01 8.5394621151999992E+00 3.2083417384999997E+01 Mg 3.2851914875014759E-01 0.0000000000000000E+00 7.2800473892918709E-03 -4.1270216066644520E-03 -1.0198407285684484E-02 +atom 1.1398360231000000E+01 5.6984501048000000E+00 3.6109137658999998E+01 Mg 3.2523487558714897E-01 0.0000000000000000E+00 -1.9815112336174687E-03 -9.6065184896531499E-05 7.3038597073235012E-03 +atom 1.4243599161000002E+01 8.4926708933999997E+00 3.6111924268000003E+01 O -3.1244716202525186E-01 0.0000000000000000E+00 -8.7882972245367126E-03 1.8240322759557292E-02 -4.1769514224693476E-03 +atom 1.1387116342000001E+01 5.7224672938000012E+00 4.0150551843000002E+01 O -4.0328538212784037E-01 0.0000000000000000E+00 6.3809127820413651E-04 -1.8214138475111379E-03 -5.2068381044845635E-03 +atom 1.4251826367000001E+01 8.5541300360000001E+00 4.0169736718999999E+01 Mg 3.9189500354616447E-01 0.0000000000000000E+00 6.4730671636020699E-04 -4.4356526497800440E-03 8.1918165990538406E-03 +atom 1.1397087406000001E+01 1.1432029951000001E+01 1.9991521328999998E+01 Mg 4.1608112560240978E-01 0.0000000000000000E+00 -2.9924334852424162E-03 -2.4970663810098360E-04 -1.4003223924933194E-04 +atom 1.4222100486000002E+01 1.4237423386000001E+01 1.9890837445999999E+01 O -3.9854728530567651E-01 0.0000000000000000E+00 -8.8533252136236600E-04 -2.4185841770839990E-03 6.4081166418540302E-03 +atom 1.1397172084999999E+01 1.1362254483999999E+01 2.4106729256000001E+01 O -3.4290177227921986E-01 0.0000000000000000E+00 2.7475371644895418E-03 4.6356717855115743E-03 6.0182180603997738E-04 +atom 1.4223050564000001E+01 1.4272733426000002E+01 2.4026767277000001E+01 Mg 3.3724477618608983E-01 0.0000000000000000E+00 5.3842757329268451E-03 -4.5515381390039882E-04 -1.0585497271115827E-02 +atom 1.1412415162000000E+01 1.1398466358000000E+01 2.8036581274000000E+01 Mg 3.2881673324828015E-01 0.0000000000000000E+00 -2.6535598511615854E-03 -1.8851986853501903E-04 -1.1609147413331867E-02 +atom 1.4265352610000001E+01 1.4216093689000001E+01 2.8052093902999996E+01 O -3.4532102187013114E-01 0.0000000000000000E+00 -7.4390669135253502E-04 3.4425468459744128E-03 1.5665236262742840E-02 +atom 1.1401696598999999E+01 1.1369599225000000E+01 3.2083243398000000E+01 O -3.0674366857600288E-01 0.0000000000000000E+00 -4.4724158662411161E-04 3.3058172925613432E-03 2.3700145185111460E-02 +atom 1.4233083328000001E+01 1.4215807831000001E+01 3.2083725031999997E+01 Mg 3.3265118722471898E-01 0.0000000000000000E+00 1.3321417006176351E-03 1.8426403267352033E-03 -1.2780433201570825E-02 +atom 1.1446195847000000E+01 1.1455486685000000E+01 3.6062830566000002E+01 Al 4.0352126777288466E-01 0.0000000000000000E+00 -4.2720932841975832E-03 -5.4851688193215701E-03 1.3621713253106937E-02 +atom 1.4275939497000001E+01 1.4231407235000002E+01 3.6076973256999999E+01 O -2.8569237148357496E-01 0.0000000000000000E+00 -2.8359581505578769E-03 7.5367095681061307E-04 -5.3556466512326402E-03 +atom 1.1412436308000000E+01 1.1399368513000002E+01 4.0122450030000003E+01 O -3.5786084404932272E-01 0.0000000000000000E+00 -9.1839343192431444E-04 -6.3871030077404935E-04 -2.1576174067042084E-02 +atom 1.4206953179000001E+01 1.4201432515000002E+01 4.0151366428999999E+01 Mg 3.7726573793025292E-01 0.0000000000000000E+00 4.4145660542424178E-03 6.3827104845657632E-03 1.3394418111408376E-02 +atom 2.7674441650000001E+00 3.2676547854000000E+00 1.5266538963000000E+01 Au -7.0893134355057121E-03 0.0000000000000000E+00 3.6128270015527684E-04 -3.8978917469892423E-03 5.0261211375011230E-02 +atom 2.7884963172999999E+00 3.1844017731000003E+00 1.0716139441999999E+01 Au -2.1339346719167973E-01 0.0000000000000000E+00 1.9527566132436646E-04 -7.6060338395686977E-04 -4.1046056916331182E-02 energy -5.4395981231878977E+04 charge 2.8033131371785203E-15 end diff --git a/examples/interface-LAMMPS/carbon-chain/.DS_Store b/examples/interface-LAMMPS/4G-examples/carbon-chain2/.DS_Store similarity index 100% rename from examples/interface-LAMMPS/carbon-chain/.DS_Store rename to examples/interface-LAMMPS/4G-examples/carbon-chain2/.DS_Store diff --git a/examples/interface-LAMMPS/carbon-chain/lammps-nnp/.DS_Store b/examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/.DS_Store similarity index 100% rename from examples/interface-LAMMPS/carbon-chain/lammps-nnp/.DS_Store rename to examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/.DS_Store diff --git a/examples/interface-LAMMPS/carbon-chain/lammps-nnp/carbon-chain.data-q0 b/examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/carbon-chain.data similarity index 100% rename from examples/interface-LAMMPS/carbon-chain/lammps-nnp/carbon-chain.data-q0 rename to examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/carbon-chain.data diff --git a/examples/interface-LAMMPS/carbon-chain/lammps-nnp/carbon-chain.data-eg b/examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/carbon-chain.data-eg similarity index 100% rename from examples/interface-LAMMPS/carbon-chain/lammps-nnp/carbon-chain.data-eg rename to examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/carbon-chain.data-eg diff --git a/examples/interface-LAMMPS/carbon-chain/lammps-nnp/carbon-chain.data-mod b/examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/carbon-chain.data-mod similarity index 100% rename from examples/interface-LAMMPS/carbon-chain/lammps-nnp/carbon-chain.data-mod rename to examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/carbon-chain.data-mod diff --git a/examples/interface-LAMMPS/carbon-chain/lammps-nnp/carbon-chain.data-n2p2 b/examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/carbon-chain.data-n2p2 similarity index 100% rename from examples/interface-LAMMPS/carbon-chain/lammps-nnp/carbon-chain.data-n2p2 rename to examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/carbon-chain.data-n2p2 diff --git a/examples/interface-LAMMPS/carbon-chain/lammps-nnp/carbon-chain.data-org b/examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/carbon-chain.data-org similarity index 100% rename from examples/interface-LAMMPS/carbon-chain/lammps-nnp/carbon-chain.data-org rename to examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/carbon-chain.data-org diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/carbon-chain.data-q0 b/examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/carbon-chain.data-q0 new file mode 100644 index 0000000000..6cf458b3bc --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/carbon-chain.data-q0 @@ -0,0 +1,24 @@ +Carbon chain, first structure from input.data + +12 atoms + +2 atom types + + -12.94 12.67 xlo xhi + -0.36 1.20 ylo yhi + -0.67 1.17 zlo zhi + +Atoms + +1 2 0.0 1.17284095486 -0.172504222684 -0.667448516865 +2 2 0.0 -1.1595434822 -0.350641000445 -0.467598107194 +3 2 0.0 3.72594054969 -0.0837975179097 -0.229777168673 +4 2 0.0 -3.69146983116 -0.334172643167 -0.21088223315 +5 2 0.0 6.07758586771 -0.166745226042 -0.145024035228 +6 2 0.0 -6.06809789367 -0.00253733508489 -0.0705357610724 +7 2 0.0 8.59164353464 -0.0806915075831 0.402236831619 +8 2 0.0 -8.60892564573 0.117192245354 0.0982851777904 +9 2 0.0 10.8705405815 0.51581338865 0.435826522093 +10 2 0.0 -10.8879581104 0.411807821319 0.694948565342 +11 1 0.0 12.661965991 1.19502446714 1.1691448209 +12 1 0.0 -12.9307322131 0.525058551796 0.728011456903 diff --git a/examples/interface-LAMMPS/carbon-chain/lammps-nnp/carbon-chain.data-sameq b/examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/carbon-chain.data-sameq similarity index 100% rename from examples/interface-LAMMPS/carbon-chain/lammps-nnp/carbon-chain.data-sameq rename to examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/carbon-chain.data-sameq diff --git a/examples/interface-LAMMPS/carbon-chain/lammps-nnp/carbond-chain.data b/examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/carbond-chain.data similarity index 100% rename from examples/interface-LAMMPS/carbon-chain/lammps-nnp/carbond-chain.data rename to examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/carbond-chain.data diff --git a/examples/interface-LAMMPS/carbon-chain/lammps-nnp/md-external.lmp b/examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/md-external.lmp similarity index 100% rename from examples/interface-LAMMPS/carbon-chain/lammps-nnp/md-external.lmp rename to examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/md-external.lmp diff --git a/examples/interface-LAMMPS/carbon-chain/lammps-nnp/md.lmp b/examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/md.lmp similarity index 97% rename from examples/interface-LAMMPS/carbon-chain/lammps-nnp/md.lmp rename to examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/md.lmp index ec1c4eebfa..249967ca76 100644 --- a/examples/interface-LAMMPS/carbon-chain/lammps-nnp/md.lmp +++ b/examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/md.lmp @@ -36,7 +36,7 @@ thermo 1 ############################################################################### pair_style nnp dir ${nnpDir} showew no showewsum 10 resetew no maxew 100 cflength 1.0 cfenergy 1.0 emap "1:H,2:C" pair_coeff * * ${nnpCutoff} -fix 1 all nnp 1 1.0e-4 1.0e-4 1.0e-2 30 nnp +fix 1 all nnp 1 1.0e-8 1.0e-8 1.0e-2 100 nnp ############################################################################### diff --git a/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/debug.out b/examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/debug.out similarity index 100% rename from examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/debug.out rename to examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/debug.out diff --git a/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/energy.out b/examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/energy.out similarity index 100% rename from examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/energy.out rename to examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/energy.out diff --git a/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/external.out b/examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/external.out similarity index 100% rename from examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/external.out rename to examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/external.out diff --git a/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/hardness.001.data b/examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/hardness.001.data similarity index 100% rename from examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/hardness.001.data rename to examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/hardness.001.data diff --git a/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/hardness.006.data b/examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/hardness.006.data similarity index 100% rename from examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/hardness.006.data rename to examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/hardness.006.data diff --git a/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/input.data b/examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/input.data similarity index 100% rename from examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/input.data rename to examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/input.data diff --git a/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/input.data-org b/examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/input.data-org similarity index 100% rename from examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/input.data-org rename to examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/input.data-org diff --git a/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/input.nn b/examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/input.nn similarity index 100% rename from examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/input.nn rename to examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/input.nn diff --git a/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/nnatoms.out b/examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/nnatoms.out similarity index 100% rename from examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/nnatoms.out rename to examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/nnatoms.out diff --git a/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/nnforces.out b/examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/nnforces.out similarity index 61% rename from examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/nnforces.out rename to examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/nnforces.out index 50adaf56d1..9427fb9928 100644 --- a/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/nnforces.out +++ b/examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/nnforces.out @@ -15,15 +15,15 @@ # 1 2 3 4 5 6 7 8 # conf index fxRef fyRef fzRef fx fy fz ########################################################################################################################################################################### - 1 1 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 - 1 2 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 - 1 3 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 - 1 4 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 - 1 5 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 - 1 6 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 - 1 7 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 - 1 8 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 - 1 9 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 - 1 10 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 - 1 11 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 - 1 12 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 + 1 1 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 -3.0848483621290768E-02 9.9437229539220684E-03 2.0352999337438824E-02 + 1 2 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 3.5753209472753004E-02 -8.1237628180204809E-03 -2.0608404213202990E-02 + 1 3 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 8.1787276673429710E-03 1.8014717534816583E-04 2.6440476603640309E-03 + 1 4 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 -3.2672415145898345E-02 1.2041500311444986E-02 -1.8572895160292656E-03 + 1 5 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 3.5963999960799249E-02 -1.3088993906111521E-02 -3.9444423243935513E-03 + 1 6 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 3.5103202289331878E-02 -9.2789354753794961E-04 1.6136905570554479E-02 + 1 7 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 -2.0214969739033205E-02 1.6807648404055854E-03 -7.5111141444395750E-04 + 1 8 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 -1.6458402959242311E-02 -5.7981475984617377E-03 -1.6396064514211335E-02 + 1 9 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 2.9295943813836588E-03 -7.9390824921095359E-04 1.3703484666740151E-02 + 1 10 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 1.2240824229741747E-02 1.7344969704443759E-02 -1.6093273578742517E-02 + 1 11 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 -2.4413138020654052E-02 -5.9316238120533807E-03 1.4779052720039060E-02 + 1 12 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 -5.5621485152346096E-03 -6.5267750541684114E-03 -7.9659043941128650E-03 diff --git a/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/nnp-predict.log b/examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/nnp-predict.log similarity index 95% rename from examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/nnp-predict.log rename to examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/nnp-predict.log index a2c1192bee..9bd13a392a 100644 --- a/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/nnp-predict.log +++ b/examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/nnp-predict.log @@ -4,11 +4,11 @@ WELCOME TO n²p², A SOFTWARE PACKAGE FOR NEURAL NETWORK POTENTIALS! ------------------------------------------------------------------ -n²p² version : v2.1.1-46-g0c25c50 +n²p² version : v2.1.1-62-g8827e5b ------------------------------------------------------------ Git branch : 4G-HDNNP-prediction -Git revision : 0c25c500a4832dbaade7c8f2ecccd7a2e7e5eda2 -Compile date/time : Apr 1 2021 10:07:39 +Git revision : 8827e5b707e89d6fef99548e0a4d5d9571739766 +Compile date/time : Jun 23 2021 19:31:05 ------------------------------------------------------------ Please cite the following papers when publishing results obtained with n²p²: @@ -46,8 +46,6 @@ WARNING: Unknown keyword "bond_threshold" at line 34. WARNING: Unknown keyword "calculate_forces" at line 183. WARNING: Unknown keyword "energy_threshold" at line 33. WARNING: Unknown keyword "fitting_unit" at line 148. -WARNING: Unknown keyword "initial_hardness" at line 29. -WARNING: Unknown keyword "initial_hardness" at line 30. WARNING: Unknown keyword "kalman_lambda_charge" at line 156. WARNING: Unknown keyword "kalman_nue_charge" at line 157. WARNING: Unknown keyword "mix_all_points" at line 145. @@ -60,7 +58,7 @@ WARNING: Unknown keyword "remove_atom_energies" at line 26. WARNING: Unknown keyword "runner_mode" at line 20. WARNING: Unknown keyword "use_electrostatics" at line 17. WARNING: Unknown keyword "use_short_nn" at line 18. -WARNING: 18 problems detected (0 critical). +WARNING: 16 problems detected (0 critical). Found 113 lines with keywords. This settings file defines a NNP with electrostatics and non-local charge transfer (4G-HDNNP). @@ -630,20 +628,20 @@ Atom 9 ( C) chi: -1.46835351E-01 Atom 10 ( C) chi: -1.60732085E-01 Atom 11 ( H) chi: -2.25971939E-01 Solve relative error: 4.19968408E-16 -Atom 0 ( C) q: -3.2458644274754651E-02 -Atom 1 ( C) q: -5.6141778584216068E-02 -Atom 2 ( H) q: 1.0294145062705674E-01 -Atom 3 ( C) q: -7.1556348953342435E-03 -Atom 4 ( C) q: 8.3432748292313285E-04 -Atom 5 ( C) q: -2.3599719595358937E-03 -Atom 6 ( C) q: -8.4907158646713859E-03 -Atom 7 ( C) q: -1.0534113290044665E-02 -Atom 8 ( C) q: 8.1462340324302566E-04 -Atom 9 ( C) q: -2.8345993789409479E-02 -Atom 10 ( C) q: -6.0647343034107404E-02 -Atom 11 ( H) q: 1.0154379417885089E-01 -Total charge: 1.3877787807814457E-17 (ref: 0.00000000E+00) -Electrostatic energy: -1.5739064467812022E-05 +Atom 0 ( C) q: -3.24586443E-02 +Atom 1 ( C) q: -5.61417786E-02 +Atom 2 ( H) q: 1.02941451E-01 +Atom 3 ( C) q: -7.15563490E-03 +Atom 4 ( C) q: 8.34327483E-04 +Atom 5 ( C) q: -2.35997196E-03 +Atom 6 ( C) q: -8.49071586E-03 +Atom 7 ( C) q: -1.05341133E-02 +Atom 8 ( C) q: 8.14623403E-04 +Atom 9 ( C) q: -2.83459938E-02 +Atom 10 ( C) q: -6.06473430E-02 +Atom 11 ( H) q: 1.01543794E-01 +Total charge: 1.38777878E-17 (ref: 0.00000000E+00) +Electrostatic energy: -1.57390645E-05 Atom 0 ( C) energy: -2.04797104E-01 Atom 1 ( C) energy: -1.71308641E-01 Atom 2 ( H) energy: -4.21420608E-01 @@ -661,18 +659,18 @@ Atom 11 ( H) energy: -4.21239341E-01 NNP energy: -3.81610813E+02 NNP forces: - 1 C 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 2 C 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 3 H 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 4 C 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 5 C 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 6 C 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 7 C 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 8 C 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 9 C 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 10 C 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 11 C 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 12 H 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1 C -3.08484836E-02 9.94372295E-03 2.03529993E-02 + 2 C 3.57532095E-02 -8.12376282E-03 -2.06084042E-02 + 3 H 8.17872767E-03 1.80147175E-04 2.64404766E-03 + 4 C -3.26724151E-02 1.20415003E-02 -1.85728952E-03 + 5 C 3.59640000E-02 -1.30889939E-02 -3.94444232E-03 + 6 C 3.51032023E-02 -9.27893548E-04 1.61369056E-02 + 7 C -2.02149697E-02 1.68076484E-03 -7.51111414E-04 + 8 C -1.64584030E-02 -5.79814760E-03 -1.63960645E-02 + 9 C 2.92959438E-03 -7.93908249E-04 1.37034847E-02 + 10 C 1.22408242E-02 1.73449697E-02 -1.60932736E-02 + 11 C -2.44131380E-02 -5.93162381E-03 1.47790527E-02 + 12 H -5.56214852E-03 -6.52677505E-03 -7.96590439E-03 ------------------------------------------------------------------------------- Writing output files... - energy.out diff --git a/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/output.data b/examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/output.data similarity index 62% rename from examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/output.data rename to examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/output.data index 9a4c1334c4..62d92c7fbe 100644 --- a/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/output.data +++ b/examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/output.data @@ -1,17 +1,17 @@ begin comment -atom -8.6089840636623833E+00 1.1721101618520001E-01 9.8323591084281514E-02 C -3.2458644274754651E-02 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 -atom -1.0887890663537627E+01 4.1179249277052421E-01 6.9490967680382398E-01 C -5.6141778584216068E-02 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 -atom -1.2930485451086453E+01 5.2506382642642058E-01 7.2809053422821779E-01 H 1.0294145062705674E-01 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 -atom -3.6915315204094927E+00 -3.3414993292840278E-01 -2.1088572536199013E-01 C -7.1556348953342435E-03 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 -atom -6.0680299107700124E+00 -2.5620260955245030E-03 -7.0543207699589230E-02 C 8.3432748292313285E-04 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 -atom 1.1729073318400078E+00 -1.7250595988097372E-01 -6.6741810230359422E-01 C -2.3599719595358937E-03 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 -atom -1.1595817453608341E+00 -3.5063784106789647E-01 -4.6759951235815161E-01 C -8.4907158646713859E-03 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 -atom 3.7259094240411681E+00 -8.3808446129817402E-02 -2.2980808620118351E-01 C -1.0534113290044665E-02 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 -atom 6.0775914248949645E+00 -1.6674672212588620E-01 -1.4499820679122288E-01 C 8.1462340324302566E-04 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 -atom 8.5916667587931013E+00 -8.0658783933167305E-02 4.0220650606187225E-01 C -2.8345993789409479E-02 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 -atom 1.0870494591100982E+01 5.1580223738887498E-01 4.3585444122535055E-01 C -6.0647343034107404E-02 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 -atom 1.2661796981509699E+01 1.1948282077976258E+00 1.1689054257962741E+00 H 1.0154379417885089E-01 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 +atom -8.6089840636623833E+00 1.1721101618520001E-01 9.8323591084281514E-02 C -3.2458644274754651E-02 0.0000000000000000E+00 -3.0848483621290768E-02 9.9437229539220684E-03 2.0352999337438824E-02 +atom -1.0887890663537627E+01 4.1179249277052421E-01 6.9490967680382398E-01 C -5.6141778584216068E-02 0.0000000000000000E+00 3.5753209472753004E-02 -8.1237628180204809E-03 -2.0608404213202990E-02 +atom -1.2930485451086453E+01 5.2506382642642058E-01 7.2809053422821779E-01 H 1.0294145062705674E-01 0.0000000000000000E+00 8.1787276673429710E-03 1.8014717534816583E-04 2.6440476603640309E-03 +atom -3.6915315204094927E+00 -3.3414993292840278E-01 -2.1088572536199013E-01 C -7.1556348953342435E-03 0.0000000000000000E+00 -3.2672415145898345E-02 1.2041500311444986E-02 -1.8572895160292656E-03 +atom -6.0680299107700124E+00 -2.5620260955245030E-03 -7.0543207699589230E-02 C 8.3432748292313285E-04 0.0000000000000000E+00 3.5963999960799249E-02 -1.3088993906111521E-02 -3.9444423243935513E-03 +atom 1.1729073318400078E+00 -1.7250595988097372E-01 -6.6741810230359422E-01 C -2.3599719595358937E-03 0.0000000000000000E+00 3.5103202289331878E-02 -9.2789354753794961E-04 1.6136905570554479E-02 +atom -1.1595817453608341E+00 -3.5063784106789647E-01 -4.6759951235815161E-01 C -8.4907158646713859E-03 0.0000000000000000E+00 -2.0214969739033205E-02 1.6807648404055854E-03 -7.5111141444395750E-04 +atom 3.7259094240411681E+00 -8.3808446129817402E-02 -2.2980808620118351E-01 C -1.0534113290044665E-02 0.0000000000000000E+00 -1.6458402959242311E-02 -5.7981475984617377E-03 -1.6396064514211335E-02 +atom 6.0775914248949645E+00 -1.6674672212588620E-01 -1.4499820679122288E-01 C 8.1462340324302566E-04 0.0000000000000000E+00 2.9295943813836588E-03 -7.9390824921095359E-04 1.3703484666740151E-02 +atom 8.5916667587931013E+00 -8.0658783933167305E-02 4.0220650606187225E-01 C -2.8345993789409479E-02 0.0000000000000000E+00 1.2240824229741747E-02 1.7344969704443759E-02 -1.6093273578742517E-02 +atom 1.0870494591100982E+01 5.1580223738887498E-01 4.3585444122535055E-01 C -6.0647343034107404E-02 0.0000000000000000E+00 -2.4413138020654052E-02 -5.9316238120533807E-03 1.4779052720039060E-02 +atom 1.2661796981509699E+01 1.1948282077976258E+00 1.1689054257962741E+00 H 1.0154379417885089E-01 0.0000000000000000E+00 -5.5621485152346096E-03 -6.5267750541684114E-03 -7.9659043941128650E-03 energy -3.8161081273904063E+02 charge 1.3877787807814457E-17 end diff --git a/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/scaling.data b/examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/scaling.data similarity index 100% rename from examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/scaling.data rename to examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/scaling.data diff --git a/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/structure.out b/examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/structure.out similarity index 100% rename from examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/structure.out rename to examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/structure.out diff --git a/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/weights.001.data b/examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/weights.001.data similarity index 100% rename from examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/weights.001.data rename to examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/weights.001.data diff --git a/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/weights.006.data b/examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/weights.006.data similarity index 100% rename from examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/weights.006.data rename to examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/weights.006.data diff --git a/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/weightse.001.data b/examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/weightse.001.data similarity index 100% rename from examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/weightse.001.data rename to examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/weightse.001.data diff --git a/examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/weightse.006.data b/examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/weightse.006.data similarity index 100% rename from examples/interface-LAMMPS/carbon-chain/lammps-nnp/nnp-data/weightse.006.data rename to examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/weightse.006.data diff --git a/examples/interface-LAMMPS/carbon-chain/nnp-predict/energy.out b/examples/interface-LAMMPS/4G-examples/carbon-chain2/nnp-predict/energy.out similarity index 90% rename from examples/interface-LAMMPS/carbon-chain/nnp-predict/energy.out rename to examples/interface-LAMMPS/4G-examples/carbon-chain2/nnp-predict/energy.out index e549f25122..bb6cd2aa00 100644 --- a/examples/interface-LAMMPS/carbon-chain/nnp-predict/energy.out +++ b/examples/interface-LAMMPS/4G-examples/carbon-chain2/nnp-predict/energy.out @@ -13,4 +13,4 @@ # 1 2 3 4 5 6 # conf natoms Eref Ennp Ediff E_offset ######################################################################################################################### - 1 12 -3.8161152544399999E+02 -3.8165074473359914E+02 3.2682741332621390E-03 -3.7839893392473289E+02 + 1 12 -3.8161152544399999E+02 -3.8161078713069378E+02 -6.1526108851239769E-05 -3.7839893392473289E+02 diff --git a/examples/interface-LAMMPS/carbon-chain/nnp-predict/hardness.001.data b/examples/interface-LAMMPS/4G-examples/carbon-chain2/nnp-predict/hardness.001.data similarity index 100% rename from examples/interface-LAMMPS/carbon-chain/nnp-predict/hardness.001.data rename to examples/interface-LAMMPS/4G-examples/carbon-chain2/nnp-predict/hardness.001.data diff --git a/examples/interface-LAMMPS/carbon-chain/nnp-predict/hardness.006.data b/examples/interface-LAMMPS/4G-examples/carbon-chain2/nnp-predict/hardness.006.data similarity index 100% rename from examples/interface-LAMMPS/carbon-chain/nnp-predict/hardness.006.data rename to examples/interface-LAMMPS/4G-examples/carbon-chain2/nnp-predict/hardness.006.data diff --git a/examples/interface-LAMMPS/carbon-chain/nnp-predict/input.data b/examples/interface-LAMMPS/4G-examples/carbon-chain2/nnp-predict/input.data similarity index 100% rename from examples/interface-LAMMPS/carbon-chain/nnp-predict/input.data rename to examples/interface-LAMMPS/4G-examples/carbon-chain2/nnp-predict/input.data diff --git a/examples/interface-LAMMPS/carbon-chain/nnp-predict/input.nn b/examples/interface-LAMMPS/4G-examples/carbon-chain2/nnp-predict/input.nn similarity index 100% rename from examples/interface-LAMMPS/carbon-chain/nnp-predict/input.nn rename to examples/interface-LAMMPS/4G-examples/carbon-chain2/nnp-predict/input.nn diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain2/nnp-predict/nnatoms.out b/examples/interface-LAMMPS/4G-examples/carbon-chain2/nnp-predict/nnatoms.out new file mode 100644 index 0000000000..6c3946383f --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/carbon-chain2/nnp-predict/nnatoms.out @@ -0,0 +1,28 @@ +################################################################################ +# Energy contributions calculated from NNP. +################################################################################ +# Col Name Description +################################################################################ +# 1 conf Configuration index (starting with 1). +# 2 index Atom index (starting with 1). +# 3 Z Nuclear charge of atom. +# 4 Qref Reference atomic charge. +# 5 Qnnp NNP atomic charge. +# 6 Eref_atom Reference atomic energy contribution. +# 7 Ennp_atom Atomic energy contribution (physical units, no mean or offset energy added). +############################################################################################################################# +# 1 2 3 4 5 6 7 +# conf index Z Qref Qnnp Eref_atom Ennp_atom +############################################################################################################################# + 1 1 6 -8.0236691666699996E-03 -2.3524823684152795E-03 0.0000000000000000E+00 -2.7250515638214623E-01 + 1 2 6 -8.5542791666700004E-03 -8.4942086481964076E-03 0.0000000000000000E+00 -2.6177206845636780E-01 + 1 3 6 -9.8619091666699993E-03 -1.0537654209871102E-02 0.0000000000000000E+00 -2.7088006119054531E-01 + 1 4 6 -1.0058389166700000E-02 -7.1248303653208261E-03 0.0000000000000000E+00 -2.7432729767876585E-01 + 1 5 6 -6.7201291666699999E-03 8.2658839443283238E-04 0.0000000000000000E+00 -2.6480583491973142E-01 + 1 6 6 -4.1796691666700003E-03 8.1741828473709803E-04 0.0000000000000000E+00 -2.7001383025822279E-01 + 1 7 6 -2.8382559166699999E-02 -2.8351566345695845E-02 0.0000000000000000E+00 -2.0397182296237129E-01 + 1 8 6 -3.1433549166699999E-02 -3.2468734085716766E-02 0.0000000000000000E+00 -2.0480779326445372E-01 + 1 9 6 -5.3990979166700002E-02 -6.0669724234771107E-02 0.0000000000000000E+00 -1.7486001433553769E-01 + 1 10 6 -4.9556739166700003E-02 -5.6146955747858017E-02 0.0000000000000000E+00 -1.7132387729341647E-01 + 1 11 1 1.0498083083300000E-01 1.0155744000109204E-01 0.0000000000000000E+00 -4.2118982678316602E-01 + 1 12 1 1.0578104083300000E-01 1.0294470932558338E-01 0.0000000000000000E+00 -4.2137996820117252E-01 diff --git a/examples/interface-LAMMPS/carbon-chain/nnp-predict/nnforces.out b/examples/interface-LAMMPS/4G-examples/carbon-chain2/nnp-predict/nnforces.out similarity index 61% rename from examples/interface-LAMMPS/carbon-chain/nnp-predict/nnforces.out rename to examples/interface-LAMMPS/4G-examples/carbon-chain2/nnp-predict/nnforces.out index 97f1e55226..ee08c93ba9 100644 --- a/examples/interface-LAMMPS/carbon-chain/nnp-predict/nnforces.out +++ b/examples/interface-LAMMPS/4G-examples/carbon-chain2/nnp-predict/nnforces.out @@ -15,15 +15,15 @@ # 1 2 3 4 5 6 7 8 # conf index fxRef fyRef fzRef fx fy fz ########################################################################################################################################################################### - 1 1 3.4792582635100003E-02 -1.1037355618200000E-03 1.7220508737600001E-02 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 - 1 2 -1.9091665014100000E-02 3.1912291105400002E-03 1.6684207468599999E-03 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 - 1 3 -2.1847043823600001E-02 -6.2854039981100002E-03 -1.7075637921100000E-02 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 - 1 4 -3.0168753405800001E-02 1.0647867817900000E-02 -4.5251859967799998E-03 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 - 1 5 2.6692476263300000E-03 -1.5631406378100001E-03 1.1596107954400000E-02 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 - 1 6 3.8029399306899997E-02 -1.2272279507000000E-02 -3.8501745632399998E-03 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 - 1 7 1.1435851018500000E-02 1.6888324748600001E-02 -1.4504200786199999E-02 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 - 1 8 -3.1321231230200003E-02 8.9730460475299992E-03 1.9693569436700000E-02 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 - 1 9 -2.0761670321400000E-02 -4.9135842553400004E-03 1.4173822701000000E-02 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 - 1 10 3.3079623398499999E-02 -7.2070527136200001E-03 -1.9296782653499999E-02 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 - 1 11 -4.4810467257099997E-03 -6.3800141834300002E-03 -7.4763656322500002E-03 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 - 1 12 7.6647065354499997E-03 2.4743132529999999E-05 2.3759179766099999E-03 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 + 1 1 3.4792582635100003E-02 -1.1037355618200000E-03 1.7220508737600001E-02 3.5244238802598936E-02 -9.2064728582576792E-04 1.6139279140426486E-02 + 1 2 -1.9091665014100000E-02 3.1912291105400002E-03 1.6684207468599999E-03 -2.0320505353455472E-02 1.6756423734835108E-03 -7.4457791136594144E-04 + 1 3 -2.1847043823600001E-02 -6.2854039981100002E-03 -1.7075637921100000E-02 -1.6527242561909055E-02 -5.7989817531996874E-03 -1.6407639020990412E-02 + 1 4 -3.0168753405800001E-02 1.0647867817900000E-02 -4.5251859967799998E-03 -3.2745976522587684E-02 1.2052512199310998E-02 -1.8522742363607386E-03 + 1 5 2.6692476263300000E-03 -1.5631406378100001E-03 1.1596107954400000E-02 2.9524805895551585E-03 -7.9386012929745281E-04 1.3705716946330639E-02 + 1 6 3.8029399306899997E-02 -1.2272279507000000E-02 -3.8501745632399998E-03 3.6094736091666753E-02 -1.3104246537253889E-02 -3.9527368127116212E-03 + 1 7 1.1435851018500000E-02 1.6888324748600001E-02 -1.4504200786199999E-02 1.2339197396340543E-02 1.7367830541731095E-02 -1.6091368599610911E-02 + 1 8 -3.1321231230200003E-02 8.9730460475299992E-03 1.9693569436700000E-02 -3.1026908616236346E-02 9.9635507686791063E-03 2.0389044528357523E-02 + 1 9 -2.0761670321400000E-02 -4.9135842553400004E-03 1.4173822701000000E-02 -2.4402146254685439E-02 -5.9144467478372100E-03 1.4821559975006723E-02 + 1 10 3.3079623398499999E-02 -7.2070527136200001E-03 -1.9296782653499999E-02 3.5796249466896496E-02 -8.1357128272733104E-03 -2.0640604603679190E-02 + 1 11 -4.4810467257099997E-03 -6.3800141834300002E-03 -7.4763656322500002E-03 -5.6665404254611345E-03 -6.5672357918272230E-03 -8.0097656828994248E-03 + 1 12 7.6647065354499997E-03 2.4743132529999999E-05 2.3759179766099999E-03 8.2624173872767118E-03 1.7559518930972563E-04 2.6433662774967082E-03 diff --git a/examples/interface-LAMMPS/carbon-chain/nnp-predict/nnp-predict.log b/examples/interface-LAMMPS/4G-examples/carbon-chain2/nnp-predict/nnp-predict.log similarity index 89% rename from examples/interface-LAMMPS/carbon-chain/nnp-predict/nnp-predict.log rename to examples/interface-LAMMPS/4G-examples/carbon-chain2/nnp-predict/nnp-predict.log index 2354f1b7e2..e6a0c033d3 100644 --- a/examples/interface-LAMMPS/carbon-chain/nnp-predict/nnp-predict.log +++ b/examples/interface-LAMMPS/4G-examples/carbon-chain2/nnp-predict/nnp-predict.log @@ -1,12 +1,41 @@ ******************************************************************************* - NNP LIBRARY v2.1.0-59-gcafccc5 - ------------------ +WELCOME TO n²p², A SOFTWARE PACKAGE FOR NEURAL NETWORK POTENTIALS! +------------------------------------------------------------------ -Git branch : IF-nonperiodic -Git revision: cafccc53e8033fc4d9b917b4f6bbd9c8d017b613 +n²p² version : v2.1.1-63-ga041104 +------------------------------------------------------------ +Git branch : 4G-HDNNP-prediction +Git revision : a0411041f93eed45b833a27b591c2b1c0bfc73dd +Compile date/time : Jul 28 2021 16:18:12 +------------------------------------------------------------ +Please cite the following papers when publishing results obtained with n²p²: +------------------------------------------------------------------------------- + * General citation for n²p² and the LAMMPS interface: + + Singraber, A.; Behler, J.; Dellago, C. + Library-Based LAMMPS Implementation of High-Dimensional + Neural Network Potentials. + J. Chem. Theory Comput. 2019 15 (3), 1827–1840. + https://doi.org/10.1021/acs.jctc.8b00770 +------------------------------------------------------------------------------- + * Additionally, if you use the NNP training features of n²p²: + + Singraber, A.; Morawietz, T.; Behler, J.; Dellago, C. + Parallel Multistream Training of High-Dimensional Neural + Network Potentials. + J. Chem. Theory Comput. 2019, 15 (5), 3075–3092. + https://doi.org/10.1021/acs.jctc.8b01092 +------------------------------------------------------------------------------- + * Additionally, if polynomial symmetry functions are used: + + Bircher, M. P.; Singraber, A.; Dellago, C. + Improved Description of Atomic Environments Using Low-Cost + Polynomial Functions with Compact Support. + arXiv:2010.14414 [cond-mat, physics:physics] 2020. + https://arxiv.org/abs/2010.14414 ******************************************************************************* *** SETUP: SETTINGS FILE ****************************************************** @@ -16,10 +45,7 @@ Read 185 lines. WARNING: Unknown keyword "bond_threshold" at line 34. WARNING: Unknown keyword "calculate_forces" at line 183. WARNING: Unknown keyword "energy_threshold" at line 33. -WARNING: Unknown keyword "ewald_prec" at line 35. WARNING: Unknown keyword "fitting_unit" at line 148. -WARNING: Unknown keyword "initial_hardness" at line 29. -WARNING: Unknown keyword "initial_hardness" at line 30. WARNING: Unknown keyword "kalman_lambda_charge" at line 156. WARNING: Unknown keyword "kalman_nue_charge" at line 157. WARNING: Unknown keyword "mix_all_points" at line 145. @@ -30,10 +56,9 @@ WARNING: Unknown keyword "random_number_type" at line 25. WARNING: Unknown keyword "regularize_fit_param" at line 173. WARNING: Unknown keyword "remove_atom_energies" at line 26. WARNING: Unknown keyword "runner_mode" at line 20. -WARNING: Unknown keyword "screen_electrostatics" at line 36. WARNING: Unknown keyword "use_electrostatics" at line 17. WARNING: Unknown keyword "use_short_nn" at line 18. -WARNING: 20 problems detected (0 critical). +WARNING: 16 problems detected (0 critical). Found 113 lines with keywords. This settings file defines a NNP with electrostatics and non-local charge transfer (4G-HDNNP). @@ -58,9 +83,28 @@ Atomic energy offsets per element: Element 0: -4.58907306E-01 Element 1: -3.77481119E+01 Energy offsets are automatically subtracted from reference energies. +******************************************************************************* + +*** SETUP: ELECTROSTATICS ***************************************************** + +Atomic hardness file name format: hardness.%03zu.data +Atomic hardness for element H from file hardness.001.data: 8.89533120E-03 +Atomic hardness for element C from file hardness.006.data: 6.61189426E-02 + Gaussian width of charge distribution per element: Element 0: 5.85815056E-01 Element 1: 1.37949997E+00 + +Ewald precision: 1.00000000E-06 + +Screening function information: +Inner radius : 4.80000000E+00 +Outer radius : 8.00000000E+00 +Transition region functional form: +x := (r - inner) / (outer - inner) +fs(x) := 1 - f(x) +CoreFunction::Type::COS (0): +f(x) := 1/2 * (cos(pi*x) + 1) ******************************************************************************* *** SETUP: CUTOFF FUNCTIONS *************************************************** @@ -557,13 +601,6 @@ Setting weights for element H from file: weights.001.data Setting weights for element C from file: weights.006.data ******************************************************************************* -*** SETUP: ATOMIC HARDNESS **************************************************** - -Atomic hardness file name format: hardness.%03zu.data -Atomic hardness for element H from file hardness.001.data: 8.89533120E-03 -Atomic hardness for element C from file hardness.006.data: 6.61189426E-02 -******************************************************************************* - *** SETUP: SYMMETRY FUNCTION STATISTICS *************************************** Equal symmetry function statistics for all elements. @@ -590,50 +627,50 @@ Atom 8 ( C) chi: -1.60724572E-01 Atom 9 ( C) chi: -1.62293124E-01 Atom 10 ( H) chi: -2.25977980E-01 Atom 11 ( H) chi: -2.28364821E-01 -ammmmmmmSolve relative error: 8.37171570E-16 -Atom 0 ( C) q: -5.49407771E-04 -Atom 1 ( C) q: 1.79046677E-04 -Atom 2 ( C) q: 4.65133044E-04 -Atom 3 ( C) q: -1.54904208E-04 -Atom 4 ( C) q: -7.43404096E-04 -Atom 5 ( C) q: -4.71046368E-04 -Atom 6 ( C) q: 1.65138043E-03 -Atom 7 ( C) q: 1.88206842E-03 -Atom 8 ( C) q: 2.32190583E-02 -Atom 9 ( C) q: 2.36190552E-02 -Atom 10 ( H) q: -2.43513467E-02 -Atom 11 ( H) q: -2.47456329E-02 -Total charge: 0.00000000E+00 (ref: -0.00000000E+00) -Electrostatic energy: -1.63008017E-03 -Atom 0 ( C) energy: -2.72527584E-01 -Atom 1 ( C) energy: -2.62011201E-01 -Atom 2 ( C) energy: -2.71031198E-01 -Atom 3 ( C) energy: -2.74433742E-01 -Atom 4 ( C) energy: -2.64778019E-01 -Atom 5 ( C) energy: -2.69993150E-01 -Atom 6 ( C) energy: -2.07208910E-01 -Atom 7 ( C) energy: -2.08988421E-01 -Atom 8 ( C) energy: -1.78667693E-01 -Atom 9 ( C) energy: -1.75123555E-01 -Atom 10 ( H) energy: -4.32548486E-01 -Atom 11 ( H) energy: -4.32868770E-01 +Solve relative error: 2.46817332E-16 +Atom 0 ( C) q: -2.35248237E-03 +Atom 1 ( C) q: -8.49420865E-03 +Atom 2 ( C) q: -1.05376542E-02 +Atom 3 ( C) q: -7.12483037E-03 +Atom 4 ( C) q: 8.26588394E-04 +Atom 5 ( C) q: 8.17418285E-04 +Atom 6 ( C) q: -2.83515663E-02 +Atom 7 ( C) q: -3.24687341E-02 +Atom 8 ( C) q: -6.06697242E-02 +Atom 9 ( C) q: -5.61469557E-02 +Atom 10 ( H) q: 1.01557440E-01 +Atom 11 ( H) q: 1.02944709E-01 +Total charge: -1.38777878E-17 (ref: -0.00000000E+00) +Electrostatic energy: -1.56542350E-05 +Atom 0 ( C) energy: -2.72505156E-01 +Atom 1 ( C) energy: -2.61772068E-01 +Atom 2 ( C) energy: -2.70880061E-01 +Atom 3 ( C) energy: -2.74327298E-01 +Atom 4 ( C) energy: -2.64805835E-01 +Atom 5 ( C) energy: -2.70013830E-01 +Atom 6 ( C) energy: -2.03971823E-01 +Atom 7 ( C) energy: -2.04807793E-01 +Atom 8 ( C) energy: -1.74860014E-01 +Atom 9 ( C) energy: -1.71323877E-01 +Atom 10 ( H) energy: -4.21189827E-01 +Atom 11 ( H) energy: -4.21379968E-01 ------------------------------------------------------------------------------- -NNP energy: -3.81650745E+02 +NNP energy: -3.81610787E+02 NNP forces: - 1 C 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 2 C 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 3 C 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 4 C 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 5 C 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 6 C 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 7 C 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 8 C 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 9 C 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 10 C 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 11 H 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 12 H 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1 C 3.52442388E-02 -9.20647286E-04 1.61392791E-02 + 2 C -2.03205054E-02 1.67564237E-03 -7.44577911E-04 + 3 C -1.65272426E-02 -5.79898175E-03 -1.64076390E-02 + 4 C -3.27459765E-02 1.20525122E-02 -1.85227424E-03 + 5 C 2.95248059E-03 -7.93860129E-04 1.37057169E-02 + 6 C 3.60947361E-02 -1.31042465E-02 -3.95273681E-03 + 7 C 1.23391974E-02 1.73678305E-02 -1.60913686E-02 + 8 C -3.10269086E-02 9.96355077E-03 2.03890445E-02 + 9 C -2.44021463E-02 -5.91444675E-03 1.48215600E-02 + 10 C 3.57962495E-02 -8.13571283E-03 -2.06406046E-02 + 11 H -5.66654043E-03 -6.56723579E-03 -8.00976568E-03 + 12 H 8.26241739E-03 1.75595189E-04 2.64336628E-03 ------------------------------------------------------------------------------- Writing output files... - energy.out diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain2/nnp-predict/output.data b/examples/interface-LAMMPS/4G-examples/carbon-chain2/nnp-predict/output.data new file mode 100644 index 0000000000..48f119cc94 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/carbon-chain2/nnp-predict/output.data @@ -0,0 +1,17 @@ +begin +comment +atom 1.1728409548600001E+00 -1.7250422268400001E-01 -6.6744851686499995E-01 C -2.3524823684152795E-03 0.0000000000000000E+00 3.5244238802598936E-02 -9.2064728582576792E-04 1.6139279140426486E-02 +atom -1.1595434821999999E+00 -3.5064100044500002E-01 -4.6759810719400002E-01 C -8.4942086481964076E-03 0.0000000000000000E+00 -2.0320505353455472E-02 1.6756423734835108E-03 -7.4457791136594144E-04 +atom 3.7259405496900002E+00 -8.3797517909699998E-02 -2.2977716867299999E-01 C -1.0537654209871102E-02 0.0000000000000000E+00 -1.6527242561909055E-02 -5.7989817531996874E-03 -1.6407639020990412E-02 +atom -3.6914698311600000E+00 -3.3417264316700002E-01 -2.1088223314999999E-01 C -7.1248303653208261E-03 0.0000000000000000E+00 -3.2745976522587684E-02 1.2052512199310998E-02 -1.8522742363607386E-03 +atom 6.0775858677099999E+00 -1.6674522604200001E-01 -1.4502403522800000E-01 C 8.2658839443283238E-04 0.0000000000000000E+00 2.9524805895551585E-03 -7.9386012929745281E-04 1.3705716946330639E-02 +atom -6.0680978936700001E+00 -2.5373350848899999E-03 -7.0535761072400005E-02 C 8.1741828473709803E-04 0.0000000000000000E+00 3.6094736091666753E-02 -1.3104246537253889E-02 -3.9527368127116212E-03 +atom 8.5916435346399993E+00 -8.0691507583099994E-02 4.0223683161899998E-01 C -2.8351566345695845E-02 0.0000000000000000E+00 1.2339197396340543E-02 1.7367830541731095E-02 -1.6091368599610911E-02 +atom -8.6089256457300003E+00 1.1719224535400000E-01 9.8285177790399997E-02 C -3.2468734085716766E-02 0.0000000000000000E+00 -3.1026908616236346E-02 9.9635507686791063E-03 2.0389044528357523E-02 +atom 1.0870540581500000E+01 5.1581338865000004E-01 4.3582652209299999E-01 C -6.0669724234771107E-02 0.0000000000000000E+00 -2.4402146254685439E-02 -5.9144467478372100E-03 1.4821559975006723E-02 +atom -1.0887958110400000E+01 4.1180782131900001E-01 6.9494856534200000E-01 C -5.6146955747858017E-02 0.0000000000000000E+00 3.5796249466896496E-02 -8.1357128272733104E-03 -2.0640604603679190E-02 +atom 1.2661965991000001E+01 1.1950244671400001E+00 1.1691448208999999E+00 H 1.0155744000109204E-01 0.0000000000000000E+00 -5.6665404254611345E-03 -6.5672357918272230E-03 -8.0097656828994248E-03 +atom -1.2930732213100001E+01 5.2505855179600003E-01 7.2801145690299995E-01 H 1.0294470932558338E-01 0.0000000000000000E+00 8.2624173872767118E-03 1.7559518930972563E-04 2.6433662774967082E-03 +energy -3.8161078713069378E+02 +charge -1.3877787807814457E-17 +end diff --git a/examples/interface-LAMMPS/carbon-chain/nnp-predict/scaling.data b/examples/interface-LAMMPS/4G-examples/carbon-chain2/nnp-predict/scaling.data similarity index 100% rename from examples/interface-LAMMPS/carbon-chain/nnp-predict/scaling.data rename to examples/interface-LAMMPS/4G-examples/carbon-chain2/nnp-predict/scaling.data diff --git a/examples/interface-LAMMPS/carbon-chain/nnp-predict/weights.001.data b/examples/interface-LAMMPS/4G-examples/carbon-chain2/nnp-predict/weights.001.data similarity index 100% rename from examples/interface-LAMMPS/carbon-chain/nnp-predict/weights.001.data rename to examples/interface-LAMMPS/4G-examples/carbon-chain2/nnp-predict/weights.001.data diff --git a/examples/interface-LAMMPS/carbon-chain/nnp-predict/weights.006.data b/examples/interface-LAMMPS/4G-examples/carbon-chain2/nnp-predict/weights.006.data similarity index 100% rename from examples/interface-LAMMPS/carbon-chain/nnp-predict/weights.006.data rename to examples/interface-LAMMPS/4G-examples/carbon-chain2/nnp-predict/weights.006.data diff --git a/examples/interface-LAMMPS/carbon-chain/nnp-predict/weightse.001.data b/examples/interface-LAMMPS/4G-examples/carbon-chain2/nnp-predict/weightse.001.data similarity index 100% rename from examples/interface-LAMMPS/carbon-chain/nnp-predict/weightse.001.data rename to examples/interface-LAMMPS/4G-examples/carbon-chain2/nnp-predict/weightse.001.data diff --git a/examples/interface-LAMMPS/carbon-chain/nnp-predict/weightse.006.data b/examples/interface-LAMMPS/4G-examples/carbon-chain2/nnp-predict/weightse.006.data similarity index 100% rename from examples/interface-LAMMPS/carbon-chain/nnp-predict/weightse.006.data rename to examples/interface-LAMMPS/4G-examples/carbon-chain2/nnp-predict/weightse.006.data diff --git a/examples/interface-LAMMPS/4G-examples/water-test/.DS_Store b/examples/interface-LAMMPS/4G-examples/water-test/.DS_Store new file mode 100644 index 0000000000000000000000000000000000000000..7a955f60e9b54645e90290dce9636aca73a42813 GIT binary patch literal 8196 zcmeHMTWnNC82!Lw8c`l7l8s5;LS4<26xZyu`!{#_%S_#0R6qN3YS45Q9--c+eLgjYbonjQ^ZD+d$iWGunhRn={|c z{PWM8|DSJW@}C6&>`!a00963M=n<%tQMO7Fa`CK41%68rA(B2o5*%m(i+;%!y@Q6p z1Azwu4+I_vJP>$bEqH+LY>`-=dtXX}Jn%r^fjiOz;(UnEBQWaYqD1fLpv(&a2t^3s zB`Q-K;ORtsjQY4J(Nm={W%Pi)D*7P?N_CP)M0didkBbteI-pbs^k+stLP2kK(u;WA z0izOwJn%r^ft4N*+ou#vP+^XKx5V%9tdoqJcAVr_<4MzS+?JN_v7oT1cwGr&rL1&A z>8aSPosGGwn|Auu)Co~Lrn<9nzdT~w=2BUWA2;;ulu|ihTdrzYddgEaG@ZJf95XD< z&i31BOLM$&Vp6~uXM9Sjo}X`RZ|`c1G_`fLEHp;uTRS>h8zZeP9i0mcoNcXZ-8VEn zcmBfsqYIC{C2d6ioPhFWHebwVu<2w5q`?KR-UkM+Z`fF_@J+mOEMquE+|)<2 zhUU&rs7^w+G{c&iB+pr{amLV7yrQU>k67xQetpZfQ_Wg`w*B8O<=&0KN#$Ro78 zQniimVT#5_O*O8YvZ<4IGvzQJ%Sdx&V-N3T71+qf6ZYI3+2hFOzR&_-SGYc2mAjQ>fTr{_*${)uFB1K*VZ?+b@ucv zE$OmVyp>QMha^cn^5n?jE#>Wuq_q!i+s?zI#4-Kc^4*Z*yHX<9!~|19HIZ;w5j2w3 zd+MlKKunj_dmF-BDI^|quk(G)JggKGWu>%z59dk|aau~dx=Ff@*ej*`dPxdm*GX}I z9gT%_hUMX6UM9W+@4^-MoH%$5zJr_aGyDpF5&Md8BW@w?ZO3X1<1Vbn2HcH}*nyqI z!o9@9LEMiAafrAW!%-Z=ah$+7YQ)4DoW--m#586wi;MU;@$o5q8eb$vzKpNntHjAm z%NRJ6|Ky%!JODDXhwfq%^d zSTq 'OUTPUT XYZ FILE IS:',2X,A,//) + + + STOP + + END + + +C END OF PROAGRAM + + + +C************************************************************************************* +C DISTANCE FUNCTION * +C************************************************************************************* + + FUNCTION DISTANCE(A, B, BOX_L) + IMPLICIT DOUBLE PRECISION (A-H,O-Z) + DIMENSION A(3), B(3) + + BOX_L_INV = 1.D0/BOX_L + DISTANCE = 0.D0 + + DO 10 I = 1, 3 + TMP = A(I)-B(I) + TMP = TMP - BOX_L*DNINT(TMP*BOX_L_INV) + DISTANCE = DISTANCE + TMP**2 + 10 CONTINUE + + DISTANCE = DSQRT(DISTANCE) + + RETURN + + END + + +C************************************************************************************* +C DISTANCE FUNCTION ENDS HERE * +C************************************************************************************* + + + + +C************************************************************************************* +C FORTRAN 77 RANDOM NUMBER GENERATOR * +C REFERENCE: NUMERICAL RECIPES IN FORTRAN 77: THE ART OF SCIENTIFIC COMPUTING * +C SECOND EDITION (CAMBRIDGE UNIVERSITY PRESS, 1992) * +C************************************************************************************* + +C Long period (> 2 x 10^18) random number generator of L'Ecuyer +C with Bays-Durham shuffle and added safeguards. Returns a uniform +C random deviate between 0.0 and 1.0 (exclusive of the endpoint values). +C Call with IDUM a negative integer to initialize; thereafter, do not +C alter IDUM between successive deviates in a sequence. RNMX should +C approximate the largest floating value that is less than 1. + + FUNCTION RAN2(IDUM) + INTEGER IDUM,IM1,IM2,IMM1,IA1,IA2,IQ1,IQ2,IR1,IR2,NTAB,NDIV + DOUBLE PRECISION ran2,AM,EPS,RNMX + PARAMETER (IM1=2147483563,IM2=2147483399,AM=1.D0/IM1, + >IMM1=IM1-1,IA1=40014,IA2=40692,IQ1=53668,IQ2=52774,IR1=12211, + >IR2=3791,NTAB=32,NDIV=1+IMM1/NTAB,EPS=1.2D-7,RNMX=1.D0-EPS) + INTEGER IDUM2,J,K,IV(NTAB),IY + SAVE IV,IY,IDUM2 + DATA IDUM2/123456789/, IV/NTAB*0/, IY/0/ + + IF(IDUM.LT.0)THEN !Initialize. + + IDUM=MAX(-IDUM,1) !Be sure to prevent IDUM = 0. + IDUM2=IDUM + DO 11 J=NTAB+8,1,-1 !Load the shuffle table (after 8 warm-ups). + IDUM=IA1*(IDUM-K*IQ1)-K*IR1 + IF(IDUM.LT.0) IDUM=IDUM+IM1 + IF (J.LE.NTAB) IV(J)=IDUM + 11 CONTINUE + IY=IV(1) + + END IF + + K=IDUM/IQ1 !Start here when not initializing. + IDUM=IA1*(IDUM-K*IQ1)-K*IR1 !Compute IDUM=mod(IA1*IDUM,IM1) without over + + IF(IDUM.LT.0) IDUM=IDUM+IM1 !flows by Schrage's method. + K=IDUM2/IQ2 + IDUM2=IA2*(IDUM2-K*IQ2)-K*IR2 !Compute IDUM2=mod(IA2*IDUM2,IM2) likewise. + + IF(IDUM2.LT.0)IDUM2=IDUM2+IM2 + J=1+IY/NDIV !Will be in the range 1:NTAB. + IY=IV(J)-IDUM2 !Here IDUM is shuffled, IDUM and IDUM2 are com- + IV(J)=IDUM !bined to generate output. + + IF(IY.LT.1)IY=IY+IMM1 + RAN2=MIN(AM*DFLOAT(IY),RNMX) !Because users don't expect endpoint values. + RETURN + END + + +C************************************************************************************* +C RANDOM NUMBER GENERATOR ROUTINE ENDS HERE * +C************************************************************************************* diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/buil_water b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/buil_water new file mode 100755 index 0000000000000000000000000000000000000000..fdf9fca4624d6535fd911a30598c25f0004f8bf9 GIT binary patch literal 13888 zcmeHO4RBP|6@Hs!B}l^C08!LZ*B>NkngHQXtC9duUzCIhi6n|Vmt;fYB-yyTQDBNh zH!HlZ>+Do5h*mSUSjNAqRqN1>E&&bd*rrx3<2Y^nsohAb5r0TAy8X_*_wBxYS@5rQ zrZc%S@7{Cnx%b?2&OP_s`|iH|(~*CDIZl#nnUd6*AxY9CJO_@Gq@d&kBuOXXQSoS6 zRoTVL70Qa`RGXS?sc2e^_!M9OO{-RFt5ch>{?61oF}wuXBs(66#FD1@-Ru1VL1E>$ zD;vt7et0r(LwHKck~+<}ruqCGYki3-E5Gg^aDIl!25xl77W|U(5kIZT-O}#%qLG!~ zCxYMIf&t-V_e2^cU%jWzmsHrwFEWkG*DfZ3@T>&0(SWAa`~2SKwsnGJ509`a~X<2odshN|@C3VZZ5;#i^ zUXY&ZLQBYFM*EIw;TO!AooXv{Qw)bqFzKZ zC&q71vSyTgkIAf$+1JdzVda;MBg@JwFIAS78w)DR`6P@pi;r0<78Kdd%SEs}}o!@z%tvTCj*4S_y^U_6uvriXMP>m)4%#F7q_a6Xo5 z<||HA=HMyr@Og_{n%5RLY-ni^4NpNya%8-{srb-|v)|kHaN&zt3z{Dw6Fc!R9VZ?S zr#qg(Y_2nVY-fY!z+MQ}1diUf1aH`n|3;CK|*u z@S=G|5VUzM>qUGP;xYKxj=T%A*pfP-;mQp@zq_?)v8fx=J9T{0$mo}T{Q7#$S2Wwq zh1>5N^0~Id)zIqlHx*?&lOWaF_vkuOPyu;ckX)w>#U8;K184>6>PQf(7hM?E zC>Nlblll+IwTxST05T0+6OYFu)Cl#Lp+970SfeW65JlD&ePJ(CS>Hs%$3hY$*B^)E z96Nj<7~O1tnv_#RH8DMdSL^nNPLL#MjW9u4OY%Kj>yB2|z!6f0o1?3X;&EGFb6+J6 zA*`aJ4;4MsLU(XR!RUrb912GsjK?=~8aO&PPcvI87Rpxlyq%$j?JF^`o|6%19kCq@ zMnd)_gxjb6TILdG@2=_9C+qtUzrW{5j=q1-@ToI<^gdk~W}|#Zxk9;5V)}Q#JbvSH zKEg!v2u#H{X2;{9{9DnCH2>rtq515O$P~K01B8&>gB+UYh3sxX_Hj^Lw_m|X)%Qb@ z`aZS!l`=$Nb&CkZ_QQJb!eaKi**HZ?pYhzXEjmh-9il#GylG61HseLPsD zx1o$Suwlsl-cA{UY=$6j0>hcZBjk z2cTDF%TMKh3TSIpj?pF%%~gNz6iL;ms(Nkq^Q8_ajH2uV*9uy5Y^gixhmnG`h~d^FY_ zkqS;Fr09CiL1J*ea61MZ+!hIJ8kFR&FKEoG2CV{|yH~#32!C%R#0sk!yDzV)si8HK zTrfShS8P4{{+aL{Id~@;_bM?`C9o-$)Z!8@0IdkUPqjr=TMwcK1hw@cs$wM&%vM6q zYv_xWkpDQFY)4ieqFvW>Ltn<@0WdzeE24()Aj_)ZFjZojNkLWrqpJ7D>_=cEiixVO zY=u>n?eKMFtGwlI91JZ+7@&TUfHG*as&BS`t&ki(r^Z9dV2TQcxuHcMmWA=UUS`6C zr##2Cun)4C%FD{I41VyA2r&~%Pobq>HgSRkyU0)3=i*IbYlfA68lz*RsO@>lX{H*3 zX~Pp}Z7EoA81bMjlHAysq-i}&4&KNNe!*i{H?iOSJ07QXo6wqhk|VbZB8lC~>`{iR zIc_nzS)!7+pI?S0G0ko?tlAAYM~OJJJD0Kb9k%@ELa`gz#_SNKKf#Sli+Bj`U-^F?^qn zl!@`aH%B^#o65nxSZ3eEi5|=SY9~r@FSf}FA3wTxQMfgAQ^SdfTgnGCMO^DbJ&WA! zSn)UbNizO+QYd;9+Y`K~4i86Yx263`=>!FVstyk*0HSdEm*5&NQvAWD%XYU|Yqr>8 zRXw;K!=rUrl=kI#|3yb^-j3YQ;p*Z*Z?qHTYGoJPIHmGq`G(xn(YaBsro)iZEpIvL z3)*1*r+Yy^6LIt^PO}%x%QlwqOz1y)3FkBVv6k@4L*^xnsIV9Z4cPDijuE}Ve&mN) z*tfrkoe}j;=&$w$3sB(B1V@rSG@)1F-r%c%=ym{GEmhJ!`&;0liorC;f#4w9l*7DW z9d^@2iP)fjhK?pa*8&~*;4^sDK#X$8xdRHP$ax&LE#ok!2OV6_Y!q}qgAV6#1*UQW z=|Pu3y+H|r05DX^l(5f}Ds&TK65(w-<8p>|*l}!F`>P~yig`#It9dLuZ)ZHibm9{u znQd?@qb6+G$_2QOtC5_aY%aj6Q37!FQs>7az+^4}KPT}?fPTg#aB4z;L1;wFidv(z zZ^wwnQffzC=ojqh%7O-D66YxM8F4*c2GSh+bKJSWHA{w!GX$Fe`XWn1a4_U#76b!I5>5MtB5MxDBgCskl-J3kDz0!JK??etK3NeZya}5L##CJ zw1`nnD=j>4F&m{fcBY905KQKsBS@LR#gv6u-#~w6px@RN?O2_1am&)QB%xy3LB+2 z_9+{blZ3fOs5JuKt04V%&GiafqG`?L!(gM#brCA9`>_|{jACXZH&fDlCzH5L5zIQE zG;!};<`4FBtX>yI0F&l`igbO0F{4A5BvLMZ0&LXLeJAm%S zBRxaevy{cwArn`34t>)IZtjL~Uo}M6ANuPU;0(~=#IHlfXDJNE=-xTj^kF>yGyv&^ zz47VSK%w~b7M8cMyq)Dko>^#rvM)J9MPpat_6YS+8`Zg0{04I7uMQo)Ril}cqrS+%m% zxeECTXT|bm%95I8%8bG}wT0yiX4X_*TDg2xWdXo~i)PO$nmerhM5_jajy+5tUN}!M1UQWLxjBIdaBjM<6tQ zHj-#hUO&JYd@R~YS)|cK$ITg8a49MGxU3IQpp&3eziK=s@AH0*a5$Dm^>cxe>{p0J zx8QLN@_uV^a${*!KN=~JN#pzh&uxexlrCV6k&S9kzwRW*F`5}=miRq+q9~_|@^n!a zigLavOGSB!D62)eMwCsW^osH)qP$s@`7d8d>s~s0@n5Fj{MO%>lI(=%{b*_R=ckP? zC3q~2SzycpV-^^*z?cQbEHGw)F$;`YV9Wwz78tX@m<7fx@ZBtsce-N@ahOy}AFHyD z;kC8RZ4LN%{W7lUq z8DFy#u^^S`*Xmn5J~vTjSt*`&cN-BFS_#*CoBgayXhtBH7Q_&J?!u;>DEVwNObjr(1~HxrIu z7(3B}@Q}c_3VesaBLcr);M)cM8^Up;*DY}RRFQD!X`Ek=L7z5(@u&NEqD$F141bq! z{Jz>LzB4DKWE;N(14*Kv4P*eu|2<9xq39p1&>L!Q@?bt?&nsFROjk-u$0;nLRZhzHEEHS) zZ|}^#_ndp~Jzw|SkA3g$-_HHx+Yypv874_BDUu|OMeZ9eNj}LANRqBVR*^MrS>ZzE zPG!YXYK>2pcr+nKe6k@x(@K@{()ccHygj~6h?k(7WJQKbENPn8xxp(CRAzpqqhSo% z*JtuRgvX^+sl|wEn#bE*>4`R(`Mr8I=T{#1rxCR9{a7vpEMbNy;Xf5MG+l72#S z)G zSc_S|mc23?V~jOpY?%4cyz+fy$)b|QO3@;H4+wESl0FeLxXeMJ9Qn=2>sstntP6@X z(9%#(;6qqx2fh{qT4r*2q!ZEmfMaP$6K3=HqHSRrG9`j3lP%<(F~}E6yYnOoTf&e; zW9-PZZgQJFO}TZh%G~OWb=ANrU4=|~j4vL)tL^5wk8c0ys%>Mk|7ECL>V7@yi}Z0SWyI*L_{U0BGmfn^!^+LZ7qxk4EXUztfVZN+G-AVsKM z3}IM}oQ-BqI(kYjXWWjqLZ@TvBauiubwc}cjEAlat5N0qLMR$ShYm24{hLXAI3PiD z|L>qV$IkTmLR+jak#TCEEbLF=&3@}y_yJbqNF%Ey`3Y`yb3N-|3n*t@p;bANh^5!n zTk;EX1R9Ea(a=Rb{5H+gH}@zs%or=8MjA>HeP1vy-NF`Fs7!StjNG)GLr-fwX;Z zj@-1AOBiF6z)XB^W+W0A_ug2XpRoMPCxqoQPm(MA)=m%t)|XMj^2~sBFCgm(81A?J zijj6d1w*QORoCG{+!oZ%FYK1C&U04?J6b~)zjB^CrZsF)gIPXIfCRU+)99>}fK>y) zOt!8DtHeI6LLc}rV7&=lFu_n{1|aLROp(bn&N>O@DR~;joAoN3!U(X=8adZ`IbeAw zX1ljW&I!qn(Y%lB^@Y4?)bktM!PwHEC>xAL*=iPLE7ki4vT-}2p6`mDv<9q)1wzsk zw3LSc6a(Y29O_o~(*=*ZJ}?Y)KfpieEOCY-lc}O7bYS1?WD?$y7TZ>Dd z>bJ>%9JdBgjel91PHPQ~QeU=56GUJIn5z>jmmRoosewjr50t;Q%_V}~yt((J=+}2NGSBHhDxvK|ad)px*DFZ<@W#8>(Wo5J)VoRaRa@f-4 z@0p6IkbRG!XSdSNmFgFzX;!*7{Q(aH%QGpL^PA zxG*S-R_n*3M@z6-ei4u)ZA&rJyBHnpLzXuryOF9(kiH&`X|>V8l$n}x+ycY+S=5)v zkoAa++Ytz18yrH*i<~cJ-N44RXSIPh`MgiwS^-xlQZ9EWb3@A-#>^0%2QD;SvX3@HIEw-&F0x{ig&kA(;0IWU z@F2E9gD;}CDZ9z*7vMrB8#wJ?oG=Y6qFfYF#wnu-KRHsL@KYlbP54`kez6IczvL5+ z-SHA9+zHo*C!I|&;S2Cv^@p19N#Ol`Pk4f;k$u1ZE|Yx{%k1Kl9bFGBn)P*%I0V=h zB?hR$=oYn|3yIsJu*E185Et8}wtW@drFDlc&it-FQdaOkdfOb2~RJ(oIsPH69>h|@b3q7Fd_8kF)PFU%z zk&d2xEB2z|aDwB}H^9!RAg|bfeRR7KXI2&l8u*+B=~(0pLg?5xR6@^Gv!26ox?;!- z%rW$|aXr&e{fHazG_myiCU64TL67FTeG(J_pqnyGvT#%A`IJG0YN!CQLGFf_dqyy^ z))LO$;2yHZ>>d-(@r-AXE;vGx(FZn0jr#Hg?u<|%-K;Gr)+gM~Af@wX}trD_S=j?v{%$&CvJRN{dM{&Oaov`{hofdIzBjsn|LYucBe# zD&~!7;N&wtI0Qb&q9gaI+)Xj}jVGH}e`20+{e8ftW|)UgVzR8CQWfWU2jdhU{-*7T zuI0Egvn@k7nr#;R-uxh=My+rI-G?l_O2unbgh_^YSYq>UK96T5gLpzPNIy9J?_mF< z2li?(pB^2&M$0jb-<(qTYy1v=34nCyKxFa~7!;XY!pdc=T*1mxR^HCaa#r5S%2ljf z!^*X+tYl?1$|b>xUm;QoS4Jj(in_g)gdF<}L0fwzLGKeZhoHj*Ehnglp!Ed3N>Cd? zzbEJ^g79NFQX3+ugP<=6dW4{{FzMKKg60tPQ-T%{L}zzx2|*2jB&l|m`}&!)ayD$- zv{c1tDSOI7r9@d#SgI7+??Ac2Uc7XPvY>2r6K+4?M_UN=oPK5#+oCGt`qePQQsu$B2kx! zx?I$iqOKG5J)&+A^@F0`A?k5&-bE`~ns)2oCqMAfhef0_;hEPLmHz9Rkp%=NQ_=%T z4n@LHv-p&B2r zFK?3Cr6yZufu`x7ifSIGS93J2^AKgi5Q@9e>%!OSM6|~fy;@bB+v6lkwwdB?bT$xS zhM910lgrD7+?bG}Rl6G)xxhqrH^L6~jXSuiaYXw5)l=ha(yD45O^zxrps18(iF>*l zyv}vTe&vb#H8~x1F=lJW7HEztH}gd;;70eoWMd=1CU{ ze6|U{*@WX`5PD50;WIw=A02!{CS@UyLndEcj!fTd(|7jtu$lsa-c}(M{4Zne_y@tz znABo1sj*eMd&owr6&Efl(KJaDKFFDylQ%a%U(#IF&GoZ#^5)E)C25X(-0K|GP41k$ z8}n`e$>VfZ1D*}I(FFki6wqAvQ0LibaeJrKz{Hk(Y--8)=aK H*O31J;I+rT literal 0 HcmV?d00001 diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/build-h2o.f b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/build-h2o.f new file mode 100644 index 0000000000..56dce47381 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/build-h2o.f @@ -0,0 +1,391 @@ +C************************************************************************************* +C THIS CODE GENERATES THE POSITIONS OF WATER MOLECULES (RANDOMLY) IN A CUBIC * +C PERIODIC CELL. CONSTRAINTS ARE IMPOSED ON THE MINIMUM OXYGEN-OXYGEN * +C SEPARATIONS (SEE THE DESCRIPTION INSIDE THE CODE). * +C * +C AUTHOR: DR. RAYMOND ATTA-FYNN * +C AFFILIATION: EMSL, PACIFIC NORTHWEST NATIONAL LAB, BOX 999, RICHLAND WA 99352 * +C * +C SEPTEMBER 20, 2009 * +C * +C KINDLY CITE MY PAPER IF YOU USE THIS CODE TO GENERATE INITIAL STRUCTURES * +C FOR YOUR SIMULATION * +C * +C * +C DEFINITION OF VARIABLES * +C _______________________ * +C * +C * +C ATOM_SYMB : ATOMIC SYMBOLS * +C H_MASS : ATOMIC MASS OF HYDROGEN * +C O_MASS : ATOMIC MASS OF OXYGEN * +C H2O_MASS : MOLAR MASS OF WATER * +C AVOGADRO : AVOGADRO'S NUMBER * +C RHO : DENSITY OF WATER (IN GRAMS/CM^3) * +C BOX_L : BOX LENGTH (IN ANGSTROMS) * +C NWM : TOTAL NUMBER OF WATER MOLECULES * +C NAT : TOTAL NUMBER OF ATOMS=3*NWM * +C POS(3,NMAX) : ATOMIC POSITION (IN ANGSTROMS) * +C D_OH : O-H BOND DISTANCE (IN ANGSTROMS) * +C ANG_HOH : H-O-H BOND ANGLE (IN DEGREES) * +C ANG_EPS : H-O-H BOND ANGLE TOLERANCE(IN DEGREES) * +C RCUT_OO : MIMIMUM O-O SEPARATION (IN ANGSTROM) * +C RAN2 : RANDOM NUMBER GENERATOR FUNCTION (FROM NUMERICAL RECIPES) * +C ISEED : RANDOM NUMBER SEED * +C DIST(A,B,L) : FUNCTION WHICH COMPUTES THE DISTANCE BETWEEN POINTS AND B * +C IN BOX OF LENGTH L SUBJECT TO PERIODIC BOUNDARY CONDITIONS * +C ICOUNT : ATOM COUNTER * +C OUTPUT_FILE : NAME OF FILE IN WHICH OUTPUT IS WRITTEN * +C * +C************************************************************************************* + + + PROGRAM BUILD_WATER + IMPLICIT DOUBLE PRECISION (A-H,O-Z) + PARAMETER (N1=10000) +C N1 IS THE MAXIMUM NUMBER OF WATER MOLECULES + CHARACTER ATOM_SYMBOL(3*N1)*2, OUTPUT_FILE*30 + DIMENSION POS(3,3*N1), ATOM_MASS(3*N1) + DIMENSION TMP0(3), TMP1(3) + EXTERNAL RAN2, DISTANCE + DATA ISEED/-1/, PI/3.14159265358979D+0/ + DATA AVOGADRO/6.02214179D+23/ + + +C************************************************************************************* +C EDIT THIS SECTION ACCORDING TO YOUR NEEDS * +C************************************************************************************* + +C (A) FIXED INPUT PARAMETERS +C NOTE: TO SIMULATE DEUTERIUM SET H_MASS = 2.01410178D0 + + H_MASS = 1.008D0 + O_MASS = 15.9994D0 + H2O_MASS = O_MASS + 2.D0*H_MASS + +C (B) VARIABLE INPUT PARAMETERS: +C SET THE NUMBER OF WATER MOLECULES NWM, +C SET THE DENSITY OF WATER RHO IN G/CM**3 +C SET THE O--H BOND LENGTH D_OH IN ANGSTROM +C SET THE H-O-H ANGLE ANG_HOH IN DEGREES +C SET THE ANGLE TOLERANCE ANG_EPS IN DEGREES +C SET THE MINIMUM O--O BOND LENGTH RCUT_OO IN ANGSTROM +C SET THE NAME OF THE OUTPUT FILE + + NWM = 4 + RHO = 0.997D0 + D_OH = 1.0D0 + ANG_HOH = 109.47D0 + ANG_EPS = 1.D-5 + RCUT_OO = 2.7D0 + OUTPUT_FILE = 'h2o-12.xyz' + +C************************************************************************************* +C EDITABLE SECTION ENDS HERE * +C************************************************************************************* + + + + +C************************************************************************************* +C COMPUTING THE LENGTH OF THE BOX * +C************************************************************************************* + +C DETERMINE THE TOTAL MASS + TOTAL_MASS = DFLOAT(NWM)*H2O_MASS + +C COMPUTE THE BOX LENGTH IN ANGSTROM + BOX_L = 1.D8*((TOTAL_MASS/(AVOGADRO*RHO))**(1.D0/3.D0)) + + +C************************************************************************************* +C SUCCESSIVE GENERATION OF WATER MOLECULES * +C************************************************************************************* + +C IN THIS SECTION OF THE CODE, WATER MOLECULES WILL BE RANDOMLY GENERATED IN A +C CUBIC BOX WITH PREDIODIC BOUNDARY CONDITIONS AND FOLlOWING CONSTRAINTS: +C THE O-O DISTANCE IS AT LEAST RCUT_OO. + +C IMPORTANT NOTES: +C (a) ANY FAIRLY GOOD RANDOM NUMBER GENERATOR IS OKAY. THE RANDOM NUMBER USED +C HERE WAS TAKEN VERBATIM FROM NUMERICAL RECIPES (F77 VERSION) +C +C (b) IN THIS CODE NO CONSTRAINT WAS IMPOSED ON THE ORIENTATION OF THE WATER +C DIPOLE VECTORS; THEY ARE RANDOM. + + +C NAT IS THE TOTAL NUMBER OF ATOMS + NAT = 3*NWM + ICOUNT = 0 + + DO WHILE (ICOUNT.LT.NAT) + +C RANDOMLY GENERATE AN OXYGEN ATOMIC POSITION IN THE INTERVAL [-L/2, L/2]^3 + DO 11 I = 1, 3 + TMP0(I) = BOX_L*(RAN2(ISEED)-0.5D0) + 11 CONTINUE + + IF(ICOUNT.EQ.0)GOTO 16 + +C LOOP OVER ALL PREVIOUSLY GENERATED O-ATOMS UP TILL NOW + DO 14 I = 1, ICOUNT + +C MAKE SURE H ATOMS ARE NOT USED IN THE CONSTRAINT CHECK + IF(MOD(I+2,3).NE.0)GOTO 14 + +C TEMPORARILY STORE THE O POSITION IN TMP1 + DO 15 J = 1, 3 + TMP1(J) = POS(J,I) + 15 CONTINUE + +C CHECK IF O-O DISTANCE CONSTRAINT IS SATISFIED, IF NOT REJECT + DOO = DISTANCE(TMP0,TMP1,BOX_L) + IF(DOO.LT.RCUT_OO)GOTO 27 + + 14 CONTINUE + + 16 CONTINUE + +C ACCEPT THE GENERATED OXYGEN ATOM + ICOUNT = ICOUNT + 1 + DO 17 I = 1, 3 + POS(I,ICOUNT) = TMP0(I) + 17 CONTINUE + +C RECORD THE ATOMIC SYMBOL AND MASS + ATOM_SYMBOL(ICOUNT) = 'O' + ATOM_MASS(ICOUNT) = O_MASS + +C****************************FIRST H POSITION WILL BE GENERATED HERE****************** + +C THE PROCEDURE IS STRAIGTH-FOWARD: SIMPLY GENERATE A RANDOM VECTOR OF +C LENGHT D_OH. WITH O AS THE ORIGIN OF THE VECTOR, SIMPLY ADD H TO THE +C OTHER END + + 18 CONTINUE + +C RANDOM GENERATE A VECTOR ALONG WHICH THE OH BOND WILL BE FORMED. + V_MODULUS = 0.D0 + DO 19 I = 1, 3 + TMP0(I) = 2.D0*RAN2(ISEED)-1.D0 + V_MODULUS = V_MODULUS + TMP0(I)*TMP0(I) + 19 CONTINUE + V_MODULUS = DSQRT(V_MODULUS) + +C ENSURE THAT THE MODULUS OF THE VECTOR IS NOT CLOSE TO ZERO + IF(V_MODULUS.LT.1.D-5)GOTO 18 + +C MAKE THE LENGTH OF THE VECTOR 1 + DO 20 I = 1, 3 + TMP0(I) = TMP0(I)/V_MODULUS + 20 CONTINUE + +C GENERATE THE FIRST H ATOMIC POSITION USING TMP0 + ICOUNT = ICOUNT + 1 + DO 21 I = 1, 3 + POS(I,ICOUNT) = POS(I,ICOUNT-1)+D_OH*TMP0(I) + 21 CONTINUE + +C RECORD THE ATOMIC SYMBOL AND MASS + ATOM_SYMBOL(ICOUNT) = 'H' + ATOM_MASS(ICOUNT) = H_MASS + +C****************************GENERATION OF FIRST H POSITION DONE********************** + + + +C****************************SECOND H POSITION WILL BE GENERATED HERE***************** + +C THE PROCEDURE TO GENERATE THE SECOND-HYDROGEN IS SIMILAR TO THE FIRST +C HOWEVER, THE CONSTRAINT WATER BOND ANGLE CONSTRAINT MUST BE SATISFIED. + + +C RANDOM GENERATE A VECTOR ALONG WHICH THE OH BOND WILL BE FORMED. + 22 CONTINUE + V_MODULUS = 0.D0 + DO 23 I = 1, 3 + TMP0(I) = 2.D0*RAN2(ISEED)-1.D0 + V_MODULUS = V_MODULUS + TMP0(I)*TMP0(I) + 23 CONTINUE + V_MODULUS = DSQRT(V_MODULUS) + +C ENSURE THAT THE MODULUS OF THE VECTOR IS NOT CLOSE TO ZERO + IF (V_MODULUS.LT.1.D-5)GOTO 22 + +C MAKE THE LENGTH OF THE VECTOR 1 + DO 24 I = 1, 3 + TMP0(I) = TMP0(I)/V_MODULUS + 24 CONTINUE + +C TEMPORARILIY GENERATE THE SECOND H POSTION (STORED IN TMP0) +C ALSO STORE THE FIRST H POSITION (GENERATED IN THE PREVIOUS BLOCK) IN TMP1 + DO 25 I = 1, 3 + TMP0(I) = POS(I,ICOUNT-1)+D_OH*TMP0(I) + TMP1(I) = POS(I,ICOUNT) + 25 CONTINUE + +C COMPUTE THE H-O-H BOND ANGLE USING THE LAW OF COSINES + DHH = DISTANCE(TMP0,TMP1,BOX_L) + ANG_TMP = DACOS((D_OH**2 + D_OH**2 - DHH**2)/(2.D0*D_OH**2)) + ANG_TMP = 180.D0*ANG_TMP/PI + +C CHECK IF BOND ANGLE IS WITHIN TOLERANCE, IF NO REJECT + ANG_TMP = ANG_TMP-ANG_HOH + IF(DABS(ANG_TMP).GT.ANG_EPS)GOTO 22 + +C GENERATE THE SECOND H ATOMIC POSITION + ICOUNT = ICOUNT + 1 + DO 26 I = 1, 3 + POS(I,ICOUNT) = TMP0(I) + 26 CONTINUE + +C RECORD THE ATOMIC SYMBOL AND MASS + ATOM_SYMBOL(ICOUNT) = 'H' + ATOM_MASS(ICOUNT) = H_MASS + +C PRINT SUCCESSFUL GENERATION WATER MOLECULE ON THE SCREEN + WRITE(*,32)ICOUNT/3 + + 27 CONTINUE + + END DO + +C************************************************************************************* +C GENERATION OF WATER MOLECULES DONE * +C************************************************************************************* + + +C************************************************************************************* +C PRINTING OUTPUT * +C************************************************************************************* + + OPEN(28,FILE=OUTPUT_FILE,STATUS='UNKNOWN') + WRITE(28,'(I7)')NAT + WRITE(28,'(F12.4)')BOX_L + +C SHIFT ALL ATOMS TO [-L/2,L/2]^3 + + BOX_L_INV = 1.D0/BOX_L + + DO 29 I = 1, NAT + DO 30 J = 1, 3 + TMP = POS(J,I) + TMP = TMP - BOX_L*DNINT(TMP*BOX_L_INV ) + POS(J,I)=TMP + 30 CONTINUE + WRITE(28,33)ATOM_SYMBOL(I),(POS(J,I),J=1,3),ATOM_MASS(I) + 29 CONTINUE + CLOSE(28) + + +C************************************************************************************* +C OUTPUT PRINTING DONE * +C************************************************************************************* + + + + WRITE(*,34)OUTPUT_FILE + + 32 FORMAT('GENERATED WATER MOLECULE',2X,I7) + 33 FORMAT(A,4F12.6) + 34 FORMAT(//,'TASK COMPLETED',// + > 'OUTPUT XYZ FILE IS:',2X,A,//) + + + STOP + + END + + +C END OF PROAGRAM + + + +C************************************************************************************* +C DISTANCE FUNCTION * +C************************************************************************************* + + FUNCTION DISTANCE(A, B, BOX_L) + IMPLICIT DOUBLE PRECISION (A-H,O-Z) + DIMENSION A(3), B(3) + + BOX_L_INV = 1.D0/BOX_L + DISTANCE = 0.D0 + + DO 10 I = 1, 3 + TMP = A(I)-B(I) + TMP = TMP - BOX_L*DNINT(TMP*BOX_L_INV) + DISTANCE = DISTANCE + TMP**2 + 10 CONTINUE + + DISTANCE = DSQRT(DISTANCE) + + RETURN + + END + + +C************************************************************************************* +C DISTANCE FUNCTION ENDS HERE * +C************************************************************************************* + + + + +C************************************************************************************* +C FORTRAN 77 RANDOM NUMBER GENERATOR * +C REFERENCE: NUMERICAL RECIPES IN FORTRAN 77: THE ART OF SCIENTIFIC COMPUTING * +C SECOND EDITION (CAMBRIDGE UNIVERSITY PRESS, 1992) * +C************************************************************************************* + +C Long period (> 2 x 10^18) random number generator of L'Ecuyer +C with Bays-Durham shuffle and added safeguards. Returns a uniform +C random deviate between 0.0 and 1.0 (exclusive of the endpoint values). +C Call with IDUM a negative integer to initialize; thereafter, do not +C alter IDUM between successive deviates in a sequence. RNMX should +C approximate the largest floating value that is less than 1. + + FUNCTION RAN2(IDUM) + INTEGER IDUM,IM1,IM2,IMM1,IA1,IA2,IQ1,IQ2,IR1,IR2,NTAB,NDIV + DOUBLE PRECISION ran2,AM,EPS,RNMX + PARAMETER (IM1=2147483563,IM2=2147483399,AM=1.D0/IM1, + >IMM1=IM1-1,IA1=40014,IA2=40692,IQ1=53668,IQ2=52774,IR1=12211, + >IR2=3791,NTAB=32,NDIV=1+IMM1/NTAB,EPS=1.2D-7,RNMX=1.D0-EPS) + INTEGER IDUM2,J,K,IV(NTAB),IY + SAVE IV,IY,IDUM2 + DATA IDUM2/123456789/, IV/NTAB*0/, IY/0/ + + IF(IDUM.LT.0)THEN !Initialize. + + IDUM=MAX(-IDUM,1) !Be sure to prevent IDUM = 0. + IDUM2=IDUM + DO 11 J=NTAB+8,1,-1 !Load the shuffle table (after 8 warm-ups). + IDUM=IA1*(IDUM-K*IQ1)-K*IR1 + IF(IDUM.LT.0) IDUM=IDUM+IM1 + IF (J.LE.NTAB) IV(J)=IDUM + 11 CONTINUE + IY=IV(1) + + END IF + + K=IDUM/IQ1 !Start here when not initializing. + IDUM=IA1*(IDUM-K*IQ1)-K*IR1 !Compute IDUM=mod(IA1*IDUM,IM1) without over + + IF(IDUM.LT.0) IDUM=IDUM+IM1 !flows by Schrage's method. + K=IDUM2/IQ2 + IDUM2=IA2*(IDUM2-K*IQ2)-K*IR2 !Compute IDUM2=mod(IA2*IDUM2,IM2) likewise. + + IF(IDUM2.LT.0)IDUM2=IDUM2+IM2 + J=1+IY/NDIV !Will be in the range 1:NTAB. + IY=IV(J)-IDUM2 !Here IDUM is shuffled, IDUM and IDUM2 are com- + IV(J)=IDUM !bined to generate output. + + IF(IY.LT.1)IY=IY+IMM1 + RAN2=MIN(AM*DFLOAT(IY),RNMX) !Because users don't expect endpoint values. + RETURN + END + + +C************************************************************************************* +C RANDOM NUMBER GENERATOR ROUTINE ENDS HERE * +C************************************************************************************* diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/data.py b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/data.py new file mode 100644 index 0000000000..d895d24bfd --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/data.py @@ -0,0 +1,42 @@ +import os +import sys + + +def read_lammps(file): + + with open(file) as f: + lines = f.readlines() + + a1 = 17 #first atom + a2 = 8657 #last atom + + new_lines = [] + + for i in range(0,a1): + new_lines.append(lines[i]) + + # first extract the number of atoms in the structure + for i in range(a1,a2): + line = lines[i].split() + new_line = [] + new_line.append(line[0]) + new_line.append(line[1]) + new_line.append('0.0') #initial charge + new_line.append(line[2]) + new_line.append(line[3]) + new_line.append(line[4]) + new_line.append('\n') + new_lines.append(" ".join(new_line)) + + return new_lines + +def write_lammps(file_lines,file): + + with open(file,'w') as f: + f.writelines(file_lines) + + +file = 'water.data' +file2 = 'water_charge.data' +new_file_lines = read_lammps(file) +write_lammps(new_file_lines,file2) diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/h2o-12.xyz b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/h2o-12.xyz new file mode 100644 index 0000000000..7f48b57008 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/h2o-12.xyz @@ -0,0 +1,28 @@ +Generated by RuNNerUC, original comment lines: 4.9327 + +12 atoms +2 atom types + +-10.0 3.0 xlo xhi +-10.0 3.0 ylo yhi +-10.0 3.0 zlo zhi + +Masses + +1 1.0079 +2 15.9994 + +Atoms + + 1 2 0.0 0.734968 -2.075503 2.093259 + 2 1 0.0 -0.150954 -1.621777 2.189569 + 3 1 0.0 1.110712 -2.268840 -1.933123 + 4 2 0.0 -1.961861 1.605897 -0.329587 + 5 1 0.0 -1.259205 2.302559 -0.474285 + 6 1 0.0 -1.545266 0.790954 0.073297 + 7 2 0.0 -1.676959 -0.790916 1.785121 + 8 1 0.0 -2.374457 -0.580287 -2.462661 + 9 1 0.0 -1.755449 -0.150063 1.021480 + 10 2 0.0 0.333928 -0.201711 -0.547698 + 11 1 0.0 0.900045 0.522343 -0.153673 + 12 1 0.0 -0.615876 0.107266 -0.596754 diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/h2o-192.xyz b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/h2o-192.xyz new file mode 100644 index 0000000000..7aa8abb0a3 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/h2o-192.xyz @@ -0,0 +1,209 @@ +LAMMPS data file via BUILD_WATER.f + +192 atoms +2 atom types + + 0.0 12.4297 xlo xhi + 0.0 12.4297 ylo yhi + 0.0 12.4297 zlo zhi + 0.0 0.0 0.0 xy xz yz + +Masses + +1 1.00794 +2 15.9994 + +Atoms # atomic + +1 2 0.0 -3.794741 0.390646 -1.635401 +2 1 0.0 -3.435650 -0.375382 -2.168557 +3 1 0.0 -3.106169 1.114124 -1.585941 +4 2 0.0 -3.003668 -2.364819 -2.289898 +5 1 0.0 -2.317830 -1.875963 -1.750782 +6 1 0.0 -2.798712 -2.260888 -3.263135 +7 2 0.0 6.075351 4.008544 -5.790815 +8 1 0.0 -6.205197 4.510114 5.786675 +9 1 0.0 5.441794 3.252575 -5.955487 +10 2 0.0 6.103240 5.776012 -0.058948 +11 1 0.0 6.010132 -5.661856 -0.146578 +12 1 0.0 5.908676 5.504966 0.883749 +13 2 0.0 2.166976 5.503467 -4.667882 +14 1 0.0 2.674922 5.192959 -3.864405 +15 1 0.0 2.757475 6.079035 -5.233595 +16 2 0.0 4.774988 2.450228 1.842222 +17 1 0.0 4.192783 1.824449 1.323148 +18 1 0.0 4.204228 3.039896 2.413645 +19 2 0.0 1.355506 2.942982 -5.560638 +20 1 0.0 1.905078 2.614123 -4.792639 +21 1 0.0 1.725944 2.579433 6.014266 +22 2 0.0 0.947405 2.355128 1.994238 +23 1 0.0 1.157218 2.357572 2.971976 +24 1 0.0 1.133603 1.448487 1.615645 +25 2 0.0 -2.330565 -6.110189 1.527339 +26 1 0.0 -2.185133 -5.132725 1.680357 +27 1 0.0 -2.030866 5.807826 2.332571 +28 2 0.0 -2.523592 5.371919 5.555045 +29 1 0.0 -2.509043 6.020283 -6.113423 +30 1 0.0 -1.927007 4.597439 5.765441 +31 2 0.0 -4.130892 -4.908745 6.182171 +32 1 0.0 -4.253978 -3.927601 6.033153 +33 1 0.0 -3.359741 -5.234776 5.635334 +34 2 0.0 -5.538933 0.898599 3.965866 +35 1 0.0 -5.751574 1.510724 4.727500 +36 1 0.0 -4.797510 0.282054 4.230751 +37 2 0.0 -0.605425 -2.039399 5.095888 +38 1 0.0 -1.522326 -1.833004 4.754285 +39 1 0.0 -0.652720 -2.247456 6.072861 +40 2 0.0 -4.097046 5.349018 -3.292585 +41 1 0.0 -3.275603 5.847787 -3.569098 +42 1 0.0 -4.705970 5.962428 -2.789655 +43 2 0.0 -2.718307 2.719344 1.879195 +44 1 0.0 -2.212353 2.035477 2.404872 +45 1 0.0 -2.916150 3.507923 2.461434 +46 2 0.0 4.386850 -1.565990 4.918704 +47 1 0.0 5.094620 -0.869935 4.798000 +48 1 0.0 4.265515 -2.069785 4.063445 +49 2 0.0 3.140236 4.034519 3.809246 +50 1 0.0 3.936535 4.108791 4.409572 +51 1 0.0 2.427550 3.501521 4.265306 +52 2 0.0 4.672875 -4.982255 5.280302 +53 1 0.0 4.377622 -5.402692 6.138240 +54 1 0.0 4.989329 -5.693214 4.652294 +55 2 0.0 4.076013 -0.882966 2.172731 +56 1 0.0 3.411493 -0.487891 1.538437 +57 1 0.0 4.316558 -0.205711 2.868046 +58 2 0.0 3.234774 -3.387222 3.055379 +59 1 0.0 4.208207 -3.450363 3.275473 +60 1 0.0 2.889465 -2.488598 3.326002 +61 2 0.0 3.745781 3.073278 -3.335529 +62 1 0.0 3.899540 3.844611 -2.717950 +63 1 0.0 4.413996 3.103137 -4.078898 +64 2 0.0 -3.958390 -2.142739 -4.974206 +65 1 0.0 -3.840187 -3.129982 -5.080877 +66 1 0.0 -3.307129 -1.800314 -4.297002 +67 2 0.0 1.959230 -5.461768 5.475189 +68 1 0.0 1.292636 -5.027329 6.080925 +69 1 0.0 2.657618 -4.794931 5.215220 +70 2 0.0 -0.766238 -2.971061 -4.638981 +71 1 0.0 -0.452370 -3.598413 -3.926298 +72 1 0.0 -0.522286 -3.337656 -5.536809 +73 2 0.0 -4.950519 -2.242673 2.675689 +74 1 0.0 -4.784709 -2.755588 3.517963 +75 1 0.0 -4.504323 -2.705954 1.910000 +76 2 0.0 -1.349511 1.303624 -3.915337 +77 1 0.0 -0.684837 2.049089 -3.965246 +78 1 0.0 -1.618620 1.034535 -4.840092 +79 2 0.0 3.337952 -4.432246 0.029455 +80 1 0.0 3.392416 -4.268390 -0.955525 +81 1 0.0 2.586353 -5.063349 0.221305 +82 2 0.0 4.417234 0.979067 -1.092440 +83 1 0.0 3.589919 0.983174 -1.654165 +84 1 0.0 5.203482 0.732138 -1.658867 +85 2 0.0 5.330055 5.726609 2.620961 +86 1 0.0 5.711488 -5.934855 2.106780 +87 1 0.0 5.966813 5.461081 3.344864 +88 2 0.0 2.116223 -1.396683 -2.642355 +89 1 0.0 1.911292 -1.947660 -3.451323 +90 1 0.0 2.381669 -0.475014 -2.925312 +91 2 0.0 0.781184 5.113170 -2.305199 +92 1 0.0 1.486104 4.540284 -1.887001 +93 1 0.0 0.372984 4.628145 -3.078583 +94 2 0.0 3.610219 1.396693 6.201197 +95 1 0.0 2.844802 2.028833 -6.107898 +96 1 0.0 4.343201 1.853134 5.696817 +97 2 0.0 -0.843496 0.512104 0.656560 +98 1 0.0 -1.818219 0.724857 0.724771 +99 1 0.0 -0.343261 1.329160 0.369882 +100 2 0.0 -4.847814 4.160569 3.291604 +101 1 0.0 -4.498057 4.818115 2.624293 +102 1 0.0 -5.247568 3.379484 2.811914 +103 2 0.0 -1.719754 2.566734 5.522049 +104 1 0.0 -0.997134 3.237171 5.353720 +105 1 0.0 -2.316609 2.511908 4.721575 +106 2 0.0 -0.807995 -2.112292 -0.139391 +107 1 0.0 -0.466546 -2.070182 -1.078348 +108 1 0.0 -1.448248 -2.875406 -0.051458 +109 2 0.0 4.247172 -3.115969 -4.780345 +110 1 0.0 3.811744 -3.606340 -4.025402 +111 1 0.0 4.928383 -2.480777 -4.416365 +112 2 0.0 -5.951867 -3.597451 -1.619578 +113 1 0.0 5.709823 -3.058412 -1.965494 +114 1 0.0 -5.347925 -3.009816 -1.081118 +115 2 0.0 0.595002 -0.452489 2.782336 +116 1 0.0 0.237804 -0.927971 1.978392 +117 1 0.0 -0.034587 0.279048 3.044007 +118 2 0.0 -1.834110 -4.059495 3.302656 +119 1 0.0 -1.249596 -4.250641 2.514109 +120 1 0.0 -1.268322 -3.768892 4.074300 +121 2 0.0 -4.170694 0.754044 -4.328619 +122 1 0.0 -4.087407 1.413094 -3.581145 +123 1 0.0 -4.510826 -0.115317 -3.970121 +124 2 0.0 0.182583 -5.039086 1.169889 +125 1 0.0 0.949035 -5.029403 1.812119 +126 1 0.0 -0.442665 -5.782209 1.408286 +127 2 0.0 3.602528 -6.041928 -2.379357 +128 1 0.0 4.253297 -5.322776 -2.135798 +129 1 0.0 3.582286 5.697578 -1.655978 +130 2 0.0 1.717707 -2.865091 -5.785563 +131 1 0.0 1.714042 -1.950501 -6.189931 +132 1 0.0 1.774623 -2.789167 -4.790075 +133 2 0.0 -1.476218 4.680000 -0.478616 +134 1 0.0 -0.580178 4.255098 -0.607344 +135 1 0.0 -1.593036 5.419083 -1.142024 +136 2 0.0 1.381740 -4.484802 -2.040668 +137 1 0.0 2.142694 -4.280698 -2.656535 +138 1 0.0 1.718949 -5.002554 -1.254397 +139 2 0.0 2.704826 3.791104 -0.562929 +140 1 0.0 3.703487 3.800791 -0.512099 +141 1 0.0 2.349815 3.042645 -0.002771 +142 2 0.0 6.014918 -0.964491 -3.000558 +143 1 0.0 5.731802 -0.835911 -2.050131 +144 1 0.0 -5.742691 -0.265705 -3.245600 +145 2 0.0 -5.931363 2.777131 -1.265738 +146 1 0.0 5.788177 2.697196 -0.566210 +147 1 0.0 -5.049959 2.506825 -0.878359 +148 2 0.0 -2.420814 -5.158278 -1.970258 +149 1 0.0 -3.403038 -5.097548 -2.147872 +150 1 0.0 -2.034610 -5.920352 -2.489960 +151 2 0.0 0.442047 4.415938 3.876759 +152 1 0.0 1.191080 5.066594 3.751879 +153 1 0.0 -0.208196 4.780184 4.543475 +154 2 0.0 -2.973769 0.074092 3.090626 +155 1 0.0 -3.385548 0.683059 3.768563 +156 1 0.0 -3.201234 -0.874078 3.312513 +157 2 0.0 -4.356744 -5.170292 3.328145 +158 1 0.0 -3.653070 -5.821489 3.043917 +159 1 0.0 -4.128699 -4.806153 4.231139 +160 2 0.0 -4.826398 -0.041014 0.911393 +161 1 0.0 -5.671956 -0.145830 1.434886 +162 1 0.0 -4.774145 0.888017 0.545099 +163 2 0.0 -1.600772 -5.623119 -4.757105 +164 1 0.0 -1.239681 5.932261 -4.432688 +165 1 0.0 -2.395821 -5.366337 -4.207595 +166 2 0.0 -3.680185 -3.740419 0.790486 +167 1 0.0 -3.324122 -2.822855 0.613580 +168 1 0.0 -3.547388 -3.969282 1.754844 +169 2 0.0 1.791691 -1.987132 0.713697 +170 1 0.0 2.063709 -1.884042 1.670451 +171 1 0.0 2.400633 -1.445851 0.133865 +172 2 0.0 1.826719 1.296503 -2.288460 +173 1 0.0 2.482389 1.724229 -2.910672 +174 1 0.0 2.319926 0.789569 -1.581521 +175 2 0.0 0.409718 -0.457683 -5.286585 +176 1 0.0 0.933393 -0.717580 -4.475278 +177 1 0.0 0.020041 -1.276466 -5.708186 +178 2 0.0 5.768274 -5.849868 -4.764343 +179 1 0.0 5.136403 -5.866530 -5.539237 +180 1 0.0 -5.797067 6.152615 -5.029809 +181 2 0.0 2.605976 5.984687 1.769248 +182 1 0.0 3.415533 5.668058 2.263581 +183 1 0.0 1.856519 5.337264 1.907659 +184 2 0.0 -1.704588 4.094343 -3.239199 +185 1 0.0 -2.409004 3.991931 -2.536839 +186 1 0.0 -2.138654 4.194467 -4.134499 +187 2 0.0 5.790130 -4.019339 1.399085 +188 1 0.0 -6.107542 -3.182761 1.268215 +189 1 0.0 -6.018584 -4.791802 1.532225 +190 2 0.0 -6.211620 -0.391770 -5.898654 +191 1 0.0 5.502519 -0.922295 -5.444150 +192 1 0.0 -6.171755 -0.645281 5.564496 \ No newline at end of file diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/h2o-36.xyz b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/h2o-36.xyz new file mode 100644 index 0000000000..5617cf9a47 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/h2o-36.xyz @@ -0,0 +1,53 @@ +LAMMPS data file via BUILD_WATER.f + +36 atoms +2 atom types + + 0.0 7.1142 xlo xhi + 0.0 7.1142 ylo yhi + 0.0 7.1142 zlo zhi + 0.0 0.0 0.0 xy xz yz + +Masses + +1 1.00794 +2 15.9994 + +Atoms + + 1 2 0.0 1.631528 2.726062 -2.372347 + 2 1 0.0 1.652572 2.938291 -3.349341 + 3 1 0.0 1.102809 3.425001 -1.890745 + 4 2 0.0 -1.884480 -0.499442 2.936880 + 5 1 0.0 -1.266204 -1.109911 2.441841 + 6 1 0.0 -2.592647 -1.039484 3.391691 + 7 2 0.0 1.752420 -2.831129 2.449287 + 8 1 0.0 2.542977 -3.288541 2.856465 + 9 1 0.0 1.369704 -2.180247 3.104939 + 10 2 0.0 0.206303 1.914000 1.906374 + 11 1 0.0 0.177735 2.909365 1.998210 + 12 1 0.0 0.282499 1.670532 0.939463 + 13 2 0.0 -2.187151 3.488816 -3.087347 + 14 1 0.0 -2.557069 2.899497 -2.369112 + 15 1 0.0 -1.529721 2.972666 3.477880 + 16 2 0.0 2.605224 0.354860 2.236784 + 17 1 0.0 1.933516 0.136041 2.944546 + 18 1 0.0 3.455816 -0.137709 2.420818 + 19 2 0.0 1.562610 -0.009397 -2.041261 + 20 1 0.0 2.479633 0.382021 -1.964704 + 21 1 0.0 0.981408 0.605054 -2.574792 + 22 2 0.0 -2.392964 -0.018842 -1.180095 + 23 1 0.0 -3.055276 0.705573 -0.988877 + 24 1 0.0 -1.467537 0.358749 -1.148323 + 25 2 0.0 0.414068 -1.044234 0.226546 + 26 1 0.0 0.018096 -0.245776 0.680055 + 27 1 0.0 1.075862 -1.479977 0.836593 + 28 2 0.0 -3.039053 3.474515 -0.474940 + 29 1 0.0 -2.413375 -3.085503 -1.023943 + 30 1 0.0 -2.529281 2.738021 -0.030295 + 31 2 0.0 -0.187322 3.397555 -0.450980 + 32 1 0.0 0.777592 3.234952 -0.244821 + 33 1 0.0 -0.582288 -3.122347 0.249596 + 34 2 0.0 0.034185 -2.149870 -2.664708 + 35 1 0.0 0.004750 -1.165614 -2.490428 + 36 1 0.0 -0.891333 -2.525168 -2.614019 diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/h2o-768.xyz b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/h2o-768.xyz new file mode 100644 index 0000000000..dbc80fc733 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/h2o-768.xyz @@ -0,0 +1,785 @@ +LAMMPS data file via BUILD_WATER.f + +768 atoms +2 atom types + + 0.0 19.7309 xlo xhi + 0.0 19.7309 ylo yhi + 0.0 19.7309 zlo zhi + 0.0 0.0 0.0 xy xz yz + +Masses + +1 1.00794 +2 15.9994 + +Atoms # atomic + + 1 2 0.0 8.146092 8.175816 9.503143 + 2 1 0.0 8.695513 7.381915 9.763635 + 3 1 0.0 7.445590 7.895530 8.846838 + 4 2 0.0 -0.648941 -2.340617 -6.986901 + 5 1 0.0 -1.261110 -3.117675 -7.133292 + 6 1 0.0 0.047713 -2.587406 -6.313277 + 7 2 0.0 1.457827 9.545324 1.240768 + 8 1 0.0 1.750316 9.523045 2.196777 + 9 1 0.0 1.719245 8.690652 0.792219 +10 2 0.0 3.050964 6.967016 9.109649 +11 1 0.0 3.119442 7.771068 9.700252 +12 1 0.0 3.453080 6.177573 9.573420 +13 2 0.0 5.411645 8.246592 1.238461 +14 1 0.0 5.042420 8.839551 0.522869 +15 1 0.0 4.748851 7.528694 1.451360 +16 2 0.0 -0.312447 4.555391 -4.768318 +17 1 0.0 0.555938 4.273801 -4.360133 +18 1 0.0 -0.136922 5.192778 -5.518603 +19 2 0.0 -2.746843 1.568327 -4.415606 +20 1 0.0 -1.894341 2.090891 -4.428560 +21 1 0.0 -2.702711 0.841498 -5.101005 +22 2 0.0 7.830666 -8.864947 -0.826576 +23 1 0.0 7.829396 -9.598479 -0.146923 +24 1 0.0 8.691264 -8.358901 -0.769222 +25 2 0.0 5.859306 -0.348997 3.613676 +26 1 0.0 5.903731 -1.320701 3.381689 +27 1 0.0 6.244709 0.190386 2.864989 +28 2 0.0 0.216545 3.043623 7.834498 +29 1 0.0 1.062774 2.566764 7.596799 +30 1 0.0 -0.316154 3.210819 7.004873 +31 2 0.0 7.317199 2.132506 -7.458793 +32 1 0.0 8.268678 2.438977 -7.486438 +33 1 0.0 6.908322 2.393222 -6.584238 +34 2 0.0 -4.489069 9.737456 -5.378497 +35 1 0.0 -3.915846 8.975169 -5.679051 +36 1 0.0 -3.915952 -9.292732 -4.953524 +37 2 0.0 -1.601990 -9.056354 5.986024 +38 1 0.0 -1.063218 -8.271736 5.679266 +39 1 0.0 -1.114855 -9.528398 6.720784 +40 2 0.0 -5.639013 2.992153 3.547275 +41 1 0.0 -5.043844 2.958397 2.744383 +42 1 0.0 -6.022792 2.084292 3.716097 +43 2 0.0 -0.552248 -4.307806 0.651525 +44 1 0.0 -0.568731 -5.269545 0.378054 +45 1 0.0 -1.322177 -4.121591 1.261880 +46 2 0.0 -4.070723 -1.892089 8.339834 +47 1 0.0 -4.406641 -2.708358 8.809796 +48 1 0.0 -3.617193 -1.291351 8.998183 +49 2 0.0 3.665194 -7.341317 -6.939547 +50 1 0.0 4.309453 -8.050832 -6.654031 +51 1 0.0 3.734576 -7.206284 -7.927956 +52 2 0.0 2.374664 -6.849559 -2.935218 +53 1 0.0 3.180464 -7.423653 -3.080486 +54 1 0.0 1.766832 -6.922032 -3.725969 +55 2 0.0 -4.552459 -6.461823 -6.117266 +56 1 0.0 -3.664306 -6.284179 -6.541091 +57 1 0.0 -4.455275 -7.179941 -5.428164 +58 2 0.0 -2.121390 -1.693805 2.414748 +59 1 0.0 -2.037666 -2.684947 2.311654 +60 1 0.0 -1.412169 -1.241366 1.874097 +61 2 0.0 1.988704 -9.356247 8.570822 +62 1 0.0 1.230994 -8.762854 8.842412 +63 1 0.0 1.658850 9.435420 8.475315 +64 2 0.0 -3.409299 6.436516 -4.652317 +65 1 0.0 -3.012075 5.959257 -3.868457 +66 1 0.0 -3.026182 7.358389 -4.710395 +67 2 0.0 -6.399535 5.640999 -7.697066 +68 1 0.0 -5.903897 4.799105 -7.910508 +69 1 0.0 -6.853846 5.978466 -8.521516 +70 2 0.0 -7.254331 -3.300686 -3.255012 +71 1 0.0 -7.802127 -2.465167 -3.297771 +72 1 0.0 -6.508803 -3.177302 -2.600059 +73 2 0.0 0.674346 -2.989249 5.966171 +74 1 0.0 1.260206 -2.248103 6.293997 +75 1 0.0 0.091964 -2.651540 5.226722 +76 2 0.0 -9.629974 4.871715 6.989957 +77 1 0.0 -9.595904 5.032189 7.976408 +78 1 0.0 -8.777844 4.441000 6.692702 +79 2 0.0 8.815069 4.809842 -7.012005 +80 1 0.0 9.489868 5.023925 -7.718273 +81 1 0.0 8.689892 5.604986 -6.418645 +82 2 0.0 -8.236796 2.863286 9.359241 +83 1 0.0 -8.261452 2.078400 -9.752465 +84 1 0.0 -7.780286 3.629863 9.810858 +85 2 0.0 -2.442904 -7.880466 -2.565553 +86 1 0.0 -1.699702 -7.233648 -2.736657 +87 1 0.0 -2.269993 -8.727442 -3.068279 +88 2 0.0 0.784306 1.886938 -1.544831 +89 1 0.0 0.370614 1.166947 -0.987631 +90 1 0.0 1.524116 1.499243 -2.094717 +91 2 0.0 -5.122708 -9.596547 9.805119 +92 1 0.0 -4.654734 9.400495 9.312659 +93 1 0.0 -4.466814 -9.113090 -9.346020 +94 2 0.0 3.646996 5.375810 -8.345535 +95 1 0.0 3.740407 6.115227 -7.678799 +96 1 0.0 2.736378 4.969945 -8.267765 +97 2 0.0 -4.525966 -4.803608 -1.527062 +98 1 0.0 -3.564429 -4.755876 -1.256565 +99 1 0.0 -4.995770 -5.487300 -0.968627 +100 2 0.0 -7.888477 0.962955 -6.906463 +101 1 0.0 -7.669991 1.057944 -7.877669 +102 1 0.0 -8.651010 0.325305 -6.797175 +103 2 0.0 -2.791735 4.221761 5.851349 +104 1 0.0 -2.395400 3.700634 6.607223 +105 1 0.0 -2.064496 4.699226 5.358246 +106 2 0.0 6.380223 7.145988 -2.043507 +107 1 0.0 6.604816 7.877112 -2.687724 +108 1 0.0 6.396842 7.506680 -1.110970 +109 2 0.0 6.324263 5.470732 6.300853 +110 1 0.0 6.164663 6.117189 7.046924 +111 1 0.0 5.835940 5.777449 5.483868 +112 2 0.0 -7.303614 1.201642 -2.417690 +113 1 0.0 -6.510124 0.623206 -2.606863 +114 1 0.0 -7.036984 2.163521 -2.478502 +115 2 0.0 -7.418771 9.022069 5.400086 +116 1 0.0 -7.403966 8.757654 6.364381 +117 1 0.0 -6.782475 8.446205 4.886756 +118 2 0.0 -1.124527 5.892657 3.708795 +119 1 0.0 -0.759406 5.034448 4.069578 +120 1 0.0 -1.088008 6.595305 4.419395 +121 2 0.0 7.862676 2.667454 8.141660 +122 1 0.0 7.870703 3.485347 8.716975 +123 1 0.0 7.562431 2.911500 7.219546 +124 2 0.0 -3.432235 4.549089 -9.835016 +125 1 0.0 -4.155623 5.024928 9.395551 +126 1 0.0 -2.803984 4.120810 9.246318 +127 2 0.0 9.308164 -1.464703 -7.164929 +128 1 0.0 9.474730 -1.990145 -6.330564 +129 1 0.0 8.669044 -1.963108 -7.750692 +130 2 0.0 -5.772827 -0.029641 1.579903 +131 1 0.0 -4.848102 0.019179 1.202410 +132 1 0.0 -6.429013 -0.166263 0.837775 +133 2 0.0 2.786796 -3.213622 2.212127 +134 1 0.0 2.304196 -3.992386 2.612907 +135 1 0.0 2.335610 -2.364571 2.486978 +136 2 0.0 5.143558 9.806757 -3.222747 +137 1 0.0 5.881948 -9.404640 -2.792696 +138 1 0.0 4.790817 9.130821 -2.575688 +139 2 0.0 -7.871195 3.421956 0.726159 +140 1 0.0 -8.367353 4.277970 0.871309 +141 1 0.0 -7.472189 3.419329 -0.190785 +142 2 0.0 -8.083693 -3.677550 4.327839 +143 1 0.0 -7.628094 -3.315249 3.514716 +144 1 0.0 -9.058546 -3.795703 4.138893 +145 2 0.0 8.708323 7.472737 2.766567 +146 1 0.0 8.190471 8.123070 3.322351 +147 1 0.0 9.597398 7.304380 3.192244 +148 2 0.0 2.144425 -8.829829 -1.081773 +149 1 0.0 1.901563 -8.884327 -2.050302 +150 1 0.0 1.538740 -9.423827 -0.552328 +151 2 0.0 0.628307 -5.429599 9.688035 +152 1 0.0 1.422720 -6.036432 9.713742 +153 1 0.0 0.776660 -4.715086 9.004322 +154 2 0.0 -5.930370 8.612388 -2.524866 +155 1 0.0 -6.547238 8.853755 -3.274009 +156 1 0.0 -5.707887 9.433149 -1.998697 +157 2 0.0 -9.270072 1.916333 2.981610 +158 1 0.0 -9.537950 1.348799 2.203056 +159 1 0.0 9.727661 2.563692 3.190076 +160 2 0.0 1.707058 0.129196 7.489601 +161 1 0.0 2.415723 0.775503 7.772587 +162 1 0.0 2.104489 -0.554131 6.877136 +163 2 0.0 9.247027 -0.305438 -4.153472 +164 1 0.0 9.255133 -1.302845 -4.224973 +165 1 0.0 9.363782 -0.038893 -3.196747 +166 2 0.0 -8.621631 -9.299146 2.494840 +167 1 0.0 -8.487351 -9.292756 3.485763 +168 1 0.0 -9.572306 -9.069956 2.285821 +169 2 0.0 5.102113 -7.126110 -2.308541 +170 1 0.0 4.886138 -8.058325 -2.598937 +171 1 0.0 6.046700 -7.089003 -1.982384 +172 2 0.0 5.133104 -7.455012 9.613800 +173 1 0.0 4.963233 -7.664664 8.650894 +174 1 0.0 5.847991 -6.759138 9.682324 +175 2 0.0 -7.357778 -5.085727 0.653667 +176 1 0.0 -7.893148 -5.606131 1.318919 +177 1 0.0 -6.401376 -5.374653 0.696294 +178 2 0.0 -1.698588 7.899402 8.616415 +179 1 0.0 -2.695834 7.931060 8.549340 +180 1 0.0 -1.436120 7.480145 9.485515 +181 2 0.0 4.116086 -4.920753 8.459567 +182 1 0.0 4.811257 -5.167047 7.784232 +183 1 0.0 3.991872 -3.928505 8.463386 +184 2 0.0 -4.431477 8.026773 2.024374 +185 1 0.0 -3.589613 7.584588 2.333790 +186 1 0.0 -5.003937 8.243923 2.815029 +187 2 0.0 -4.413204 5.329754 0.238133 +188 1 0.0 -4.809559 5.499234 1.140451 +189 1 0.0 -5.123696 4.993958 -0.380285 +190 2 0.0 -5.358914 2.470083 -8.403967 +191 1 0.0 -4.605309 2.199592 -7.804874 +192 1 0.0 -5.021452 2.569208 -9.340073 +193 2 0.0 6.618430 7.538342 -7.715023 +194 1 0.0 6.701058 6.964786 -8.530012 +195 1 0.0 5.907798 8.226326 -7.862267 +196 2 0.0 3.936896 4.145693 2.651834 +197 1 0.0 4.274548 3.479083 3.316380 +198 1 0.0 3.290906 4.764322 3.099043 +199 2 0.0 9.394972 -0.642165 7.293398 +200 1 0.0 -9.582162 -0.228934 7.804420 +201 1 0.0 9.020355 -1.409351 7.814059 +202 2 0.0 -8.595830 -6.770640 -9.352237 +203 1 0.0 -8.685624 -5.875901 -8.914768 +204 1 0.0 -9.176349 -7.432984 -8.878637 +205 2 0.0 0.876002 1.243773 -4.421983 +206 1 0.0 0.502946 0.975305 -5.310102 +207 1 0.0 1.671281 1.834274 -4.559241 +208 2 0.0 -7.448560 -4.533663 8.886024 +209 1 0.0 -8.209191 -4.690866 9.515888 +210 1 0.0 -6.726844 -4.024900 9.355371 +211 2 0.0 -8.116472 4.101557 4.482834 +212 1 0.0 -8.326429 3.887364 3.528875 +213 1 0.0 -7.621934 4.969513 4.528509 +214 2 0.0 9.087291 -7.502163 5.326608 +215 1 0.0 9.661746 -7.476452 6.144741 +216 1 0.0 8.819388 -6.571329 5.078058 +217 2 0.0 5.868089 -4.246555 -7.090597 +218 1 0.0 5.297481 -4.329382 -6.273563 +219 1 0.0 5.425287 -3.634421 -7.745745 +220 2 0.0 9.421949 -4.498548 7.297052 +221 1 0.0 8.838440 -5.178714 7.740776 +222 1 0.0 8.864048 -3.914573 6.707375 +223 2 0.0 6.698764 9.066894 7.181988 +224 1 0.0 5.820211 8.871518 6.746129 +225 1 0.0 7.180313 9.771181 6.660365 +226 2 0.0 -3.712577 -5.929718 3.881319 +227 1 0.0 -3.700617 -5.317478 3.090737 +228 1 0.0 -4.337025 -6.690469 3.704339 +229 2 0.0 7.273276 9.694908 3.594331 +230 1 0.0 6.677032 -9.239315 3.693679 +231 1 0.0 6.957844 9.136062 2.827394 +232 2 0.0 -7.759655 -7.439841 5.636521 +233 1 0.0 -8.279714 -8.193580 5.234755 +234 1 0.0 -7.264863 -6.954711 4.915530 +235 2 0.0 -4.015040 6.527266 4.848873 +236 1 0.0 -3.082725 6.172318 4.779590 +237 1 0.0 -4.549707 5.942806 5.459232 +238 2 0.0 -6.227861 3.572288 -5.186352 +239 1 0.0 -6.817031 3.475884 -4.384115 +240 1 0.0 -6.193620 2.703891 -5.681039 +241 2 0.0 -4.259415 -4.800757 9.795822 +242 1 0.0 -4.013172 -4.586617 8.850567 +243 1 0.0 -3.723027 -5.583753 -9.620066 +244 2 0.0 -0.023555 -6.771664 -4.594676 +245 1 0.0 0.813481 -7.315567 -4.535191 +246 1 0.0 -0.582301 -6.929684 -3.780531 +247 2 0.0 3.198847 0.966297 -2.637015 +248 1 0.0 2.457974 1.158101 -3.280690 +249 1 0.0 3.909862 1.663317 -2.729867 +250 2 0.0 7.405683 -1.158627 -9.342166 +251 1 0.0 6.457217 -0.890865 -9.172709 +252 1 0.0 8.010818 -0.644752 -8.734100 +253 2 0.0 -4.863641 -9.546506 6.927163 +254 1 0.0 -4.442015 9.783831 6.113642 +255 1 0.0 -4.230176 -9.613255 7.698050 +256 2 0.0 3.554390 -2.760560 -7.525742 +257 1 0.0 4.197761 -2.220737 -6.982912 +258 1 0.0 3.062352 -2.158887 -8.154939 +259 2 0.0 5.790796 4.342776 -2.657404 +260 1 0.0 6.081752 3.764874 -1.894925 +261 1 0.0 6.333443 4.123086 -3.468127 +262 2 0.0 9.077585 -5.107375 -2.867577 +263 1 0.0 8.790411 -4.250612 -2.439220 +264 1 0.0 8.433046 -5.832960 -2.626547 +265 2 0.0 8.430582 0.933430 0.349905 +266 1 0.0 8.244280 0.794876 -0.622769 +267 1 0.0 7.600787 1.255530 0.805636 +268 2 0.0 -7.101550 -8.934833 -6.853252 +269 1 0.0 -7.661523 -9.474065 -6.224237 +270 1 0.0 -6.320736 -8.551801 -6.359678 +271 2 0.0 7.462820 -4.360788 -0.135335 +272 1 0.0 6.952387 -3.672086 -0.650260 +273 1 0.0 7.158626 -4.357976 0.817271 +274 2 0.0 -7.573806 7.473411 2.699432 +275 1 0.0 -8.453263 7.644038 2.255088 +276 1 0.0 -7.404956 8.179945 3.386672 +277 2 0.0 9.110124 5.543813 9.611053 +278 1 0.0 9.763755 4.869367 9.267705 +279 1 0.0 9.116434 6.347230 9.015668 +280 2 0.0 3.871859 3.027359 9.719076 +281 1 0.0 3.959369 3.799889 9.090157 +282 1 0.0 3.685563 2.193720 9.199134 +283 2 0.0 7.750245 -6.674759 -4.620366 +284 1 0.0 8.408725 -6.623014 -5.371183 +285 1 0.0 7.615821 -5.763320 -4.231509 +286 2 0.0 4.022740 -6.755903 0.447577 +287 1 0.0 4.745458 -6.098102 0.235500 +288 1 0.0 3.271331 -6.646856 -0.203186 +289 2 0.0 1.337742 9.515378 -7.876257 +290 1 0.0 2.105829 8.889188 -8.010152 +291 1 0.0 1.537023 -9.343246 -8.322911 +292 2 0.0 -8.366464 -0.945224 -9.047274 +293 1 0.0 -8.934292 -0.185352 -8.730783 +294 1 0.0 -7.444493 -0.851398 -8.671553 +295 2 0.0 6.796349 -2.433627 7.273050 +296 1 0.0 6.225920 -1.873691 6.672149 +297 1 0.0 6.216506 -3.058280 7.796110 +298 2 0.0 6.029855 -7.158037 2.307396 +299 1 0.0 6.054712 -8.133167 2.087163 +300 1 0.0 6.392533 -6.633077 1.537408 +301 2 0.0 -2.801225 7.622347 -1.294480 +302 1 0.0 -2.760764 8.480277 -0.782309 +303 1 0.0 -2.327585 7.733102 -2.168207 +304 2 0.0 2.660795 -3.983464 -2.992304 +305 1 0.0 3.000453 -4.450746 -3.808564 +306 1 0.0 3.102390 -3.089872 -2.911760 +307 2 0.0 -9.637999 8.581355 7.280744 +308 1 0.0 9.244006 8.082383 7.455329 +309 1 0.0 -8.884242 7.931922 7.180310 +310 2 0.0 3.180759 0.156765 3.844718 +311 1 0.0 2.497145 0.469586 3.185314 +312 1 0.0 3.287966 -0.834566 3.768764 +313 2 0.0 4.433119 -8.866661 6.074526 +314 1 0.0 4.600341 -9.602598 6.730600 +315 1 0.0 4.423239 -9.242186 5.147766 +316 2 0.0 6.110623 1.966616 5.081876 +317 1 0.0 6.947708 2.095931 5.613446 +318 1 0.0 5.354098 1.749905 5.698890 +319 2 0.0 -3.929548 -2.356438 -5.030748 +320 1 0.0 -4.457271 -2.834068 -5.733156 +321 1 0.0 -4.529512 -1.732976 -4.529411 +322 2 0.0 -2.090869 -7.272756 0.987889 +323 1 0.0 -1.442905 -8.033841 1.017742 +324 1 0.0 -1.653683 -6.479206 0.564634 +325 2 0.0 -2.459980 -2.061770 6.125679 +326 1 0.0 -1.953251 -2.838250 5.751105 +327 1 0.0 -1.833155 -1.465248 6.626929 +328 2 0.0 -6.788122 5.323385 -3.171212 +329 1 0.0 -5.903059 5.712268 -2.915413 +330 1 0.0 -7.466263 5.549748 -2.472009 +331 2 0.0 -0.176237 -1.258054 -4.418823 +332 1 0.0 0.462430 -1.475519 -3.680708 +333 1 0.0 0.231696 -0.571986 -5.021236 +334 2 0.0 6.873923 4.792593 3.511261 +335 1 0.0 6.176717 5.465129 3.759454 +336 1 0.0 7.761961 5.087394 3.864079 +337 2 0.0 1.958748 7.192444 -3.148737 +338 1 0.0 1.005709 6.912889 -3.032269 +339 1 0.0 2.014095 8.190832 -3.161284 +340 2 0.0 -2.812414 0.663610 -0.065130 +341 1 0.0 -3.164274 0.466041 0.849835 +342 1 0.0 -1.829416 0.839773 -0.013359 +343 2 0.0 1.285095 -1.213281 -8.926999 +344 1 0.0 1.918044 -0.440211 -8.968695 +345 1 0.0 0.548660 -1.077225 -9.589685 +346 2 0.0 9.284252 -8.944012 -3.233563 +347 1 0.0 8.506420 -8.335960 -3.392464 +348 1 0.0 9.027028 -9.648316 -2.571906 +349 2 0.0 1.026062 6.687290 5.748419 +350 1 0.0 0.051248 6.475281 5.817630 +351 1 0.0 1.539612 6.103435 6.377211 +352 2 0.0 4.317142 6.835462 3.324124 +353 1 0.0 4.455392 6.944195 4.308534 +354 1 0.0 5.107247 6.369333 2.926057 +355 2 0.0 -4.869548 0.424979 -6.656699 +356 1 0.0 -5.682750 0.349545 -6.079627 +357 1 0.0 -5.021689 1.121826 -7.357597 +358 2 0.0 -7.606322 2.295211 6.680292 +359 1 0.0 -7.383543 1.888541 5.794296 +360 1 0.0 -8.439520 2.841745 6.596133 +361 2 0.0 6.568463 -1.532435 0.108478 +362 1 0.0 5.980321 -0.934506 0.653061 +363 1 0.0 6.149661 -1.686806 -0.786382 +364 2 0.0 -1.112442 -1.769848 -1.416762 +365 1 0.0 -1.162294 -1.505675 -2.379948 +366 1 0.0 -0.154367 -1.827461 -1.136098 +367 2 0.0 -1.345945 -6.303124 7.832518 +368 1 0.0 -2.221823 -6.608063 8.206483 +369 1 0.0 -0.886558 -5.714168 8.497419 +370 2 0.0 -9.458086 3.113072 -4.583654 +371 1 0.0 9.833051 3.642433 -3.858103 +372 1 0.0 -8.813456 2.464393 -4.179096 +373 2 0.0 -5.469477 7.055455 9.665181 +374 1 0.0 -4.526603 7.295811 -9.834984 +375 1 0.0 -5.509656 6.096837 9.383336 +376 2 0.0 -5.635593 -3.416325 3.009528 +377 1 0.0 -6.544023 -3.575720 2.623072 +378 1 0.0 -5.507285 -4.000147 3.811207 +379 2 0.0 0.090257 5.862392 -9.413984 +380 1 0.0 0.292515 6.516051 9.587610 +381 1 0.0 -0.583749 5.198827 -9.738635 +382 2 0.0 -8.891406 -0.882347 3.231834 +383 1 0.0 -8.341960 -0.123146 3.580722 +384 1 0.0 -9.803671 -0.848753 3.640054 +385 2 0.0 -2.336468 6.027634 -7.185886 +386 1 0.0 -1.603688 6.681302 -6.996809 +387 1 0.0 -2.958351 6.412196 -7.868069 +388 2 0.0 2.253219 -5.270065 5.273186 +389 1 0.0 1.598465 -5.325522 4.519381 +390 1 0.0 2.078302 -4.442365 5.806400 +391 2 0.0 0.749866 3.761148 4.025411 +392 1 0.0 0.044131 4.388740 4.354145 +393 1 0.0 1.589668 4.271455 3.840156 +394 2 0.0 0.058719 -5.317676 -7.261317 +395 1 0.0 0.046547 -4.860609 -6.371968 +396 1 0.0 -0.776009 -5.091893 -7.763563 +397 2 0.0 -0.780276 0.791576 4.351884 +398 1 0.0 0.036013 0.272672 4.605679 +399 1 0.0 -0.641438 1.758023 4.567994 +400 2 0.0 -5.068889 0.039612 6.124301 +401 1 0.0 -4.171327 -0.368663 6.290716 +402 1 0.0 -4.978440 0.786194 5.465185 +403 2 0.0 -9.317453 -6.539071 -0.860282 +404 1 0.0 -8.877151 -6.810862 -1.716006 +405 1 0.0 -9.584079 -7.355800 -0.348555 +406 2 0.0 1.466844 -9.703353 4.410279 +407 1 0.0 0.731342 9.366914 4.259747 +408 1 0.0 2.347105 9.597884 4.208862 +409 2 0.0 -2.566626 -0.128880 -9.534465 +410 1 0.0 -1.895767 -0.859772 -9.659946 +411 1 0.0 -3.183281 -0.103764 9.409558 +412 2 0.0 -9.093310 -5.991537 2.927458 +413 1 0.0 -9.489133 -6.623645 2.261303 +414 1 0.0 -9.825515 -5.481953 3.379343 +415 2 0.0 3.476298 -4.764137 -5.597214 +416 1 0.0 3.113871 -4.033587 -6.175956 +417 1 0.0 3.817811 -5.507048 -6.172933 +418 2 0.0 -0.196336 5.026832 0.428892 +419 1 0.0 0.461963 4.458281 0.922240 +420 1 0.0 -0.770368 5.517359 1.084536 +421 2 0.0 -9.664811 -3.225047 1.681090 +422 1 0.0 9.163429 -3.051783 1.287054 +423 1 0.0 -8.978787 -2.685812 1.192626 +424 2 0.0 5.878143 -3.213972 -3.508662 +425 1 0.0 6.871295 -3.101866 -3.475765 +426 1 0.0 5.644436 -3.920831 -4.176294 +427 2 0.0 6.936540 6.229052 -4.648912 +428 1 0.0 6.960295 6.356998 -5.640409 +429 1 0.0 5.990566 6.098064 -4.352307 +430 2 0.0 -8.875361 8.433170 -7.622522 +431 1 0.0 -9.176878 8.180155 -8.541799 +432 1 0.0 -8.164252 9.133388 -7.685902 +433 2 0.0 -8.960429 7.939382 -4.721064 +434 1 0.0 -9.612114 8.028855 -3.967870 +435 1 0.0 -8.998289 7.009056 -5.085839 +436 2 0.0 -8.412653 -0.928094 -0.235733 +437 1 0.0 -7.980981 -1.570696 0.397293 +438 1 0.0 -8.162090 0.006746 0.015845 +439 2 0.0 -5.446621 4.476118 6.490451 +440 1 0.0 -6.065906 5.131853 6.058598 +441 1 0.0 -4.883755 4.037863 5.789656 +442 2 0.0 -4.526831 -5.290946 1.285536 +443 1 0.0 -4.089361 -4.399626 1.166507 +444 1 0.0 -4.197234 -5.920615 0.582057 +445 2 0.0 3.000268 5.882226 -0.653164 +446 1 0.0 3.320318 4.977029 -0.932781 +447 1 0.0 3.221941 6.548703 -1.364971 +448 2 0.0 4.724913 0.302536 -9.456871 +449 1 0.0 3.863261 -0.143322 -9.699291 +450 1 0.0 5.124623 -0.154407 -8.662242 +451 2 0.0 -7.584899 -6.387555 -4.225738 +452 1 0.0 -7.357361 -5.457301 -3.937895 +453 1 0.0 -8.449105 -6.378816 -4.728801 +454 2 0.0 9.740005 3.747920 -1.823561 +455 1 0.0 -9.535142 3.466059 -2.667886 +456 1 0.0 -9.519766 4.542080 -1.439647 +457 2 0.0 4.384458 -2.258322 5.471334 +458 1 0.0 4.482899 -1.528602 6.147958 +459 1 0.0 3.961198 -1.890326 4.643428 +460 2 0.0 6.002497 0.613883 -4.801514 +461 1 0.0 6.454039 1.136452 -5.524723 +462 1 0.0 5.192541 1.109626 -4.488127 +463 2 0.0 5.978181 4.858329 -6.888922 +464 1 0.0 6.128913 4.649246 -5.922711 +465 1 0.0 5.109690 5.342866 -6.993552 +466 2 0.0 9.669363 8.796950 -0.469741 +467 1 0.0 9.222476 9.032155 0.393376 +468 1 0.0 -9.296001 8.178794 -0.291122 +469 2 0.0 -4.103366 -5.431198 7.023719 +470 1 0.0 -4.927234 -4.993813 6.663254 +471 1 0.0 -3.403288 -5.462497 6.310339 +472 2 0.0 3.701686 3.371320 -5.982586 +473 1 0.0 3.632450 4.027175 -6.734291 +474 1 0.0 3.226921 2.527254 -6.231887 +475 2 0.0 0.019939 -9.471047 -5.620556 +476 1 0.0 -0.127643 -8.649392 -6.171103 +477 1 0.0 -0.557286 9.519527 -5.965221 +478 2 0.0 -3.900892 4.285350 -2.688832 +479 1 0.0 -4.720367 4.056054 -2.163585 +480 1 0.0 -3.148067 4.485134 -2.061664 +481 2 0.0 -9.785483 -7.834236 -6.038113 +482 1 0.0 9.560885 -8.071786 -6.930155 +483 1 0.0 9.204597 -7.610043 -5.404875 +484 2 0.0 0.636994 -6.718220 1.547091 +485 1 0.0 0.208169 -6.988899 0.685208 +486 1 0.0 0.641337 -5.720776 1.618404 +487 2 0.0 4.636460 7.092764 -5.904051 +488 1 0.0 4.792782 7.461356 -6.820405 +489 1 0.0 5.021362 7.716505 -5.223759 +490 2 0.0 -7.892644 -2.139954 6.923376 +491 1 0.0 -8.749158 -1.629466 6.999453 +492 1 0.0 -7.139822 -1.581757 7.272195 +493 2 0.0 -6.920410 -5.015973 -6.734548 +494 1 0.0 -7.324962 -5.487325 -7.518234 +495 1 0.0 -7.638754 -4.547693 -6.220061 +496 2 0.0 5.374210 1.682544 -0.747411 +497 1 0.0 6.011735 1.805309 -1.507996 +498 1 0.0 4.960070 0.774027 -0.802953 +499 2 0.0 -0.867631 8.710880 3.343337 +500 1 0.0 0.064041 8.357396 3.259459 +501 1 0.0 -1.312564 8.693580 2.447940 +502 2 0.0 5.942948 -9.295135 -6.406698 +503 1 0.0 6.721824 -8.667986 -6.412700 +504 1 0.0 6.153739 9.647998 -5.827853 +505 2 0.0 8.162466 -9.289707 -8.450675 +506 1 0.0 8.094324 -8.352756 -8.793427 +507 1 0.0 8.802704 -9.806723 -9.018821 +508 2 0.0 6.074197 5.588351 0.997491 +509 1 0.0 6.214966 6.258138 1.726579 +510 1 0.0 5.118959 5.612437 0.702633 +511 2 0.0 1.154649 -0.659420 0.099565 +512 1 0.0 1.551042 -0.486708 -0.802124 +513 1 0.0 1.887545 -0.753874 0.773317 +514 2 0.0 6.400963 5.211357 9.489401 +515 1 0.0 5.802048 4.818291 -9.543744 +516 1 0.0 7.353414 5.003441 9.712128 +517 2 0.0 8.073922 -3.094983 4.038137 +518 1 0.0 7.674007 -3.431133 3.185453 +519 1 0.0 7.362565 -2.662556 4.592194 +520 2 0.0 -2.672207 3.632735 1.537366 +521 1 0.0 -3.140570 4.229505 0.885827 +522 1 0.0 -3.224490 2.814389 1.696401 +523 2 0.0 -2.401667 0.867477 6.631391 +524 1 0.0 -3.070485 1.375616 6.088733 +525 1 0.0 -1.653678 0.565082 6.040570 +526 2 0.0 -4.148572 -9.294840 -0.222844 +527 1 0.0 -4.647977 -8.467877 0.035470 +528 1 0.0 -3.607990 -9.614517 0.555345 +529 2 0.0 7.741721 -5.999161 -9.583093 +530 1 0.0 8.453928 -6.332126 -8.965116 +531 1 0.0 7.146408 -5.362277 -9.093215 +532 2 0.0 -4.566492 -1.391229 -1.097981 +533 1 0.0 -3.624199 -1.128435 -0.890562 +534 1 0.0 -4.716045 -1.343816 -2.085597 +535 2 0.0 1.767707 6.176714 -5.945167 +536 1 0.0 1.827964 7.083915 -5.528808 +537 1 0.0 2.256331 5.515562 -5.375847 +538 2 0.0 -7.754320 6.448400 -0.388657 +539 1 0.0 -8.162399 5.756174 0.206568 +540 1 0.0 -7.229787 5.998933 -1.111737 +541 2 0.0 -7.216562 6.599528 6.927787 +542 1 0.0 -6.930965 5.674770 7.179297 +543 1 0.0 -6.576311 7.262991 7.314951 +544 2 0.0 -3.210799 1.376868 3.069266 +545 1 0.0 -3.647001 0.745750 2.427846 +546 1 0.0 -2.941075 2.209747 2.585984 +547 2 0.0 -1.899788 -4.680197 -4.031667 +548 1 0.0 -1.424792 -3.866773 -4.367407 +549 1 0.0 -2.213668 -4.520376 -3.095753 +550 2 0.0 -1.368197 -8.654252 -9.205426 +551 1 0.0 -1.649366 -9.517834 -8.786893 +552 1 0.0 -0.668153 -8.221071 -8.637718 +553 2 0.0 6.409938 -5.096248 5.345428 +554 1 0.0 5.779633 -4.710580 6.019205 +555 1 0.0 7.217152 -5.457190 5.812468 +556 2 0.0 -5.463623 -3.065327 -7.988372 +557 1 0.0 -5.164973 -3.527312 -8.823464 +558 1 0.0 -4.906521 -2.247841 -7.842249 +559 2 0.0 -9.129716 -3.564718 -5.923817 +560 1 0.0 -9.605475 -3.025646 -6.618839 +561 1 0.0 -9.569057 -3.426383 -5.036211 +562 2 0.0 -1.306045 3.483277 -2.187652 +563 1 0.0 -1.317521 2.625198 -2.701041 +564 1 0.0 -1.746921 4.200492 -2.727309 +565 2 0.0 4.493734 0.432920 7.162944 +566 1 0.0 4.387574 1.425177 7.227417 +567 1 0.0 5.363592 0.163231 7.575998 +568 2 0.0 -1.540145 -3.501814 -9.540307 +569 1 0.0 -0.766366 -4.135098 -9.555037 +570 1 0.0 -1.278382 -2.666914 -9.056136 +571 2 0.0 -0.213936 -6.596434 -1.260748 +572 1 0.0 0.417849 -7.240900 -1.691458 +573 1 0.0 -0.641446 -6.028360 -1.963974 +574 2 0.0 -7.547599 -8.677182 -0.265295 +575 1 0.0 -7.891266 -9.330115 0.409665 +576 1 0.0 -8.217426 -7.945645 -0.392512 +577 2 0.0 3.857495 4.794498 7.546310 +578 1 0.0 3.414581 5.446790 8.161406 +579 1 0.0 4.442486 5.287792 6.902534 +580 2 0.0 -0.562608 -5.179646 4.794169 +581 1 0.0 -0.843278 -5.273528 3.838967 +582 1 0.0 -1.251270 -5.597758 5.386560 +583 2 0.0 4.360924 -3.275960 -0.124951 +584 1 0.0 3.494483 -3.292817 0.374044 +585 1 0.0 4.541590 -4.181087 -0.509795 +586 2 0.0 9.744953 -7.960508 8.038522 +587 1 0.0 -9.817657 -8.053313 7.057155 +588 1 0.0 -9.201343 -8.316332 8.546317 +589 2 0.0 1.419073 2.536121 1.317813 +590 1 0.0 0.731593 2.694004 0.608980 +591 1 0.0 2.331506 2.565517 0.909643 +592 2 0.0 3.786552 -0.121799 -6.348594 +593 1 0.0 3.154173 -0.896449 -6.352276 +594 1 0.0 4.723702 -0.457018 -6.251749 +595 2 0.0 -5.870062 -7.118455 8.550116 +596 1 0.0 -6.010467 -8.108071 8.580882 +597 1 0.0 -5.094312 -6.873625 9.131727 +598 2 0.0 2.934218 3.728937 -3.063100 +599 1 0.0 2.702521 3.094547 -2.325627 +600 1 0.0 2.236746 3.678122 -3.777908 +601 2 0.0 -0.404232 3.127205 -8.148191 +602 1 0.0 -1.306196 2.697391 -8.106706 +603 1 0.0 0.254690 2.482531 -8.535770 +604 2 0.0 -1.148565 7.885646 -3.469412 +605 1 0.0 -0.506952 8.603494 -3.199176 +606 1 0.0 -1.398448 7.342824 -2.667599 +607 2 0.0 5.713284 9.362029 -9.682151 +608 1 0.0 5.957776 -9.740643 -8.943497 +609 1 0.0 6.142050 9.665228 9.197687 +610 2 0.0 1.491357 6.825538 2.163088 +611 1 0.0 1.660452 7.541321 2.840630 +612 1 0.0 1.444050 7.233930 1.251508 +613 2 0.0 3.134732 -9.203705 -4.926177 +614 1 0.0 2.415855 -9.167812 -4.231967 +615 1 0.0 3.818068 -8.499040 -4.735128 +616 2 0.0 -4.288759 -7.218257 -8.708826 +617 1 0.0 -4.946448 -7.968835 -8.644972 +618 1 0.0 -3.493046 -7.516277 -9.236106 +619 2 0.0 0.899046 -1.522513 3.647752 +620 1 0.0 1.601420 -0.811026 3.626369 +621 1 0.0 1.047042 -2.113248 4.440929 +622 2 0.0 9.606280 1.204683 -9.123393 +623 1 0.0 9.128286 2.070553 -9.271017 +624 1 0.0 -9.482647 1.046202 9.857255 +625 2 0.0 9.184315 -3.599434 -9.382440 +626 1 0.0 9.673820 -3.715253 -8.518166 +627 1 0.0 8.893590 -4.493487 -9.723246 +628 2 0.0 3.565391 -8.165977 3.486427 +629 1 0.0 3.899669 -8.616004 4.314517 +630 1 0.0 2.681480 -8.556186 3.228671 +631 2 0.0 -5.453383 -0.619622 -9.168003 +632 1 0.0 -6.096369 0.064778 -8.824248 +633 1 0.0 -4.890639 -0.956988 -8.413349 +634 2 0.0 -4.998375 2.051672 8.551119 +635 1 0.0 -5.568849 1.781513 9.326731 +636 1 0.0 -4.950325 1.298952 7.894534 +637 2 0.0 5.944265 -3.797362 2.292083 +638 1 0.0 6.248616 -4.628109 1.826004 +639 1 0.0 5.531905 -3.174315 1.627424 +640 2 0.0 -5.459638 -7.814248 2.455630 +641 1 0.0 -5.945488 -7.073422 2.919449 +642 1 0.0 -4.497948 -7.563749 2.344268 +643 2 0.0 1.884861 -5.109989 -0.420513 +644 1 0.0 2.006072 -4.938730 -1.398254 +645 1 0.0 1.174218 -5.801095 -0.288763 +646 2 0.0 -5.674425 -7.303301 -1.992769 +647 1 0.0 -5.719494 -7.970667 -1.249404 +648 1 0.0 -6.239066 -6.510426 -1.763573 +649 2 0.0 -1.293020 0.608890 -6.792698 +650 1 0.0 -0.545594 1.140933 -6.394848 +651 1 0.0 -0.948657 -0.283675 -7.083802 +652 2 0.0 -0.624308 -1.493986 8.545425 +653 1 0.0 0.033181 -1.073413 7.920264 +654 1 0.0 -1.511177 -1.575934 8.090729 +655 2 0.0 8.691683 -7.823837 2.352285 +656 1 0.0 9.392671 -8.505384 2.142265 +657 1 0.0 8.692224 -7.116425 1.645484 +658 2 0.0 -1.952947 8.897197 -7.704368 +659 1 0.0 -2.561741 8.850762 -8.496336 +660 1 0.0 -1.840753 9.851000 -7.425669 +661 2 0.0 9.790596 5.336687 1.442731 +662 1 0.0 9.577289 6.205698 1.889184 +663 1 0.0 8.946194 4.821734 1.295056 +664 2 0.0 -6.392568 -0.720599 -4.377259 +665 1 0.0 -6.266328 -1.244265 -3.534741 +666 1 0.0 -7.091508 -1.160199 -4.941381 +667 2 0.0 0.373017 7.694447 -0.626037 +668 1 0.0 -0.102239 7.336748 0.177817 +669 1 0.0 1.285191 8.007805 -0.361946 +670 2 0.0 1.936090 1.629205 -7.824072 +671 1 0.0 2.593176 0.942590 -8.135195 +672 1 0.0 1.851750 1.582912 -6.828711 +673 2 0.0 2.542080 -2.537819 8.209340 +674 1 0.0 2.073423 -2.089998 8.970797 +675 1 0.0 3.518825 -2.327085 8.248835 +676 2 0.0 -2.037549 -7.180008 -6.924573 +677 1 0.0 -2.705699 -7.810255 -6.529144 +678 1 0.0 -1.665969 -6.593522 -6.204877 +679 2 0.0 3.499988 -1.490533 -3.827849 +680 1 0.0 3.643479 -2.289932 -3.244435 +681 1 0.0 4.005752 -0.711839 -3.456583 +682 2 0.0 2.976770 2.217011 5.591272 +683 1 0.0 3.129689 1.423622 5.002077 +684 1 0.0 3.018203 1.933594 6.549373 +685 2 0.0 5.951528 2.145151 2.116645 +686 1 0.0 5.875687 3.142262 2.112398 +687 1 0.0 5.253045 1.760315 2.719989 +688 2 0.0 -7.704530 8.875539 9.420313 +689 1 0.0 -6.729879 8.878292 9.196601 +690 1 0.0 -7.856232 8.326998 -9.488296 +691 2 0.0 7.884819 1.732905 -2.710871 +692 1 0.0 8.050732 2.233910 -3.560263 +693 1 0.0 8.540220 2.028744 -2.015940 +694 2 0.0 8.582664 0.012687 4.566386 +695 1 0.0 8.270897 -0.693864 5.201671 +696 1 0.0 9.146351 0.677026 5.057213 +697 2 0.0 3.892730 -0.590689 -0.156211 +698 1 0.0 3.833727 0.135981 0.528237 +699 1 0.0 3.370773 -1.384868 0.154982 +700 2 0.0 6.198942 -1.590434 -6.404031 +701 1 0.0 6.371520 -2.178077 -5.613530 +702 1 0.0 5.512945 -2.017316 -6.993251 +703 2 0.0 -4.362625 -9.822350 4.221312 +704 1 0.0 -3.850240 -9.024827 3.902850 +705 1 0.0 -5.037811 -9.535182 4.900766 +706 2 0.0 -2.906446 -4.446404 -7.030401 +707 1 0.0 -2.708927 -5.391640 -7.290239 +708 1 0.0 -2.707116 -4.319225 -6.058756 +709 2 0.0 -1.643268 9.451290 0.666300 +710 1 0.0 -1.905310 9.156012 1.585074 +711 1 0.0 -0.797212 8.991235 0.396968 +712 2 0.0 -5.115127 2.559399 0.630311 +713 1 0.0 -5.057170 1.762251 0.029314 +714 1 0.0 -4.334301 3.161089 0.462143 +715 2 0.0 9.696324 6.350811 -2.610263 +716 1 0.0 9.480896 7.118593 -2.006853 +717 1 0.0 -9.141013 5.974665 -2.365034 +718 2 0.0 -5.862573 -3.638541 5.948732 +719 1 0.0 -5.979396 -2.706039 6.290481 +720 1 0.0 -6.749375 -4.100323 5.930298 +721 2 0.0 1.135919 -7.172323 7.110141 +722 1 0.0 0.355559 -6.585093 6.895204 +723 1 0.0 1.816291 -7.102825 6.380576 +724 2 0.0 3.544529 8.527325 -1.205607 +725 1 0.0 3.766522 9.084743 -2.005610 +726 1 0.0 2.904714 9.024846 -0.619852 +727 2 0.0 8.327165 8.952148 -6.070697 +728 1 0.0 7.614462 9.592112 -6.357926 +729 1 0.0 8.081757 8.027425 -6.361664 +730 2 0.0 7.054117 -6.971004 7.716356 +731 1 0.0 6.275752 -7.593400 7.798637 +732 1 0.0 7.704558 -7.336904 7.050740 +733 2 0.0 8.896396 -2.349278 -2.015362 +734 1 0.0 8.083769 -2.900269 -2.205219 +735 1 0.0 9.211029 -2.529504 -1.083415 +736 2 0.0 -1.646867 7.793483 5.793610 +737 1 0.0 -1.534382 8.038011 6.756705 +738 1 0.0 -0.752487 7.592114 5.394191 +739 2 0.0 -9.438580 6.601830 4.840975 +740 1 0.0 -9.771615 5.988721 5.557345 +741 1 0.0 -9.090929 6.061388 4.074775 +742 2 0.0 4.343136 7.744506 6.688535 +743 1 0.0 3.608899 7.080514 6.547077 +744 1 0.0 4.025369 8.467083 7.302462 +745 2 0.0 -3.054340 2.768169 -6.940667 +746 1 0.0 -3.152662 3.382358 -7.723677 +747 1 0.0 -3.804881 2.924027 -6.298486 +748 2 0.0 -8.594168 3.556138 -7.737653 +749 1 0.0 -8.773203 4.475556 -7.387486 +750 1 0.0 -7.777622 3.184404 -7.295989 +751 2 0.0 8.585571 -5.116291 -6.989340 +752 1 0.0 9.092254 -4.306698 -6.692977 +753 1 0.0 7.988593 -5.425383 -6.249016 +754 2 0.0 -5.897007 7.402459 -5.399563 +755 1 0.0 -5.002266 7.047487 -5.128577 +756 1 0.0 -5.888173 8.401212 -5.350437 +757 2 0.0 9.042980 2.606157 5.259188 +758 1 0.0 8.468486 3.418297 5.361094 +759 1 0.0 9.731869 2.771605 4.553455 +760 2 0.0 -7.766789 -9.246336 -3.453035 +761 1 0.0 -7.533139 9.547163 -3.194636 +762 1 0.0 -7.143066 -8.610103 -2.998966 +763 2 0.0 -7.374246 0.236145 8.416042 +764 1 0.0 -7.906872 0.650781 9.153868 +765 1 0.0 -7.983938 -0.010426 7.662730 +766 2 0.0 8.295453 -2.789003 -4.684871 +767 1 0.0 9.282659 -2.923191 -4.598742 +768 1 0.0 8.104543 -2.225449 -5.488587 diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/input.data-12 b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/input.data-12 new file mode 100644 index 0000000000..fc95d0a709 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/input.data-12 @@ -0,0 +1,9 @@ +begin +comment LAMMPS data file via BUILD_WATER.f +comment Values for ['energy', 'charge'] were set to default values +lattice 13.443890 0.000000 0.000000 +lattice 0.000000 13.443890 0.000000 +lattice 0.000000 0.000000 13.443890 +energy 99.999999 +charge 0.0 +end diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/input.data-36-angs b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/input.data-36-angs new file mode 100644 index 0000000000..6883dcb932 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/input.data-36-angs @@ -0,0 +1,40 @@ +begin +atom 0.544077 -3.475781 -2.618007 O 0.0 0.0 0.0 0.0 0.0 +atom 1.081703 -3.556415 -1.778688 H 0.0 0.0 0.0 0.0 0.0 +atom 1.083753 -3.004392 -3.315533 H 0.0 0.0 0.0 0.0 0.0 +atom -1.191307 2.646627 1.223969 O 0.0 0.0 0.0 0.0 0.0 +atom -1.724920 2.459640 0.399170 H 0.0 0.0 0.0 0.0 0.0 +atom -0.719194 3.522487 1.124081 H 0.0 0.0 0.0 0.0 0.0 +atom -2.931925 1.598787 -3.456225 O 0.0 0.0 0.0 0.0 0.0 +atom -2.428998 1.041042 2.997688 H 0.0 0.0 0.0 0.0 0.0 +atom -3.038337 1.089462 -2.602255 H 0.0 0.0 0.0 0.0 0.0 +atom -2.947261 -1.617169 -1.266127 O 0.0 0.0 0.0 0.0 0.0 +atom -2.241175 -2.258399 -0.965683 H 0.0 0.0 0.0 0.0 0.0 +atom -2.823269 -1.416117 -2.237829 H 0.0 0.0 0.0 0.0 0.0 +atom 2.058883 -2.737490 0.983363 O 0.0 0.0 0.0 0.0 0.0 +atom 1.934859 -3.121965 0.068597 H 0.0 0.0 0.0 0.0 0.0 +atom 2.139471 -3.479642 1.648732 H 0.0 0.0 0.0 0.0 0.0 +atom 2.533993 -0.743316 3.466309 O 0.0 0.0 0.0 0.0 0.0 +atom 2.483157 0.058869 2.871402 H 0.0 0.0 0.0 0.0 0.0 +atom 2.962327 -0.488699 -2.780889 H 0.0 0.0 0.0 0.0 0.0 +atom 2.592498 1.794439 -0.178947 O 0.0 0.0 0.0 0.0 0.0 +atom 2.122268 1.276868 -0.893792 H 0.0 0.0 0.0 0.0 0.0 +atom 1.918028 2.261622 0.392743 H 0.0 0.0 0.0 0.0 0.0 +atom -1.135168 -0.397887 2.351273 O 0.0 0.0 0.0 0.0 0.0 +atom -1.102596 -0.145078 3.318241 H 0.0 0.0 0.0 0.0 0.0 +atom -0.237429 -0.731470 2.063547 H 0.0 0.0 0.0 0.0 0.0 +atom -0.359413 0.081378 -1.756088 O 0.0 0.0 0.0 0.0 0.0 +atom -1.161017 0.672602 -1.844886 H 0.0 0.0 0.0 0.0 0.0 +atom 0.447276 0.640221 -1.563866 H 0.0 0.0 0.0 0.0 0.0 +atom -2.457273 -2.790500 3.260410 O 0.0 0.0 0.0 0.0 0.0 +atom -3.151585 -3.426150 -3.516333 H 0.0 0.0 0.0 0.0 0.0 +atom -2.501820 -1.939593 -3.330369 H 0.0 0.0 0.0 0.0 0.0 +atom 1.659226 1.974005 2.566723 O 0.0 0.0 0.0 0.0 0.0 +atom 1.365996 1.154625 2.074144 H 0.0 0.0 0.0 0.0 0.0 +atom 2.578998 2.230303 2.269518 H 0.0 0.0 0.0 0.0 0.0 +atom -0.395367 -2.086709 -0.067560 O 0.0 0.0 0.0 0.0 0.0 +atom -0.713219 -2.709677 0.647199 H 0.0 0.0 0.0 0.0 0.0 +atom -1.068895 -1.359421 -0.199518 H 0.0 0.0 0.0 0.0 0.0 +energy 0.0 +charge 0.0 +end diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/input.data-h2o-192 b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/input.data-h2o-192 new file mode 100644 index 0000000000..79fa6345e3 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/input.data-h2o-192 @@ -0,0 +1,198 @@ +begin +comment 12.4297 +comment Values for ['energy', 'charge', 'force of atom'] were set to default values +atom -3.183809 -11.452264 0.195318 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.788472 10.286042 0.571793 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.479479 -10.677223 1.768307 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.445773 -1.059129 -0.037139 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.128503 -2.716651 -0.635103 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.099224 -0.467594 -1.223713 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.025986 2.073946 10.249672 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.116721 0.771777 9.421592 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.175044 3.708470 9.313096 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.056326 -5.609854 -5.358509 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.940573 -6.724959 -4.317981 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.801885 -5.613492 -4.634578 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.875437 3.400940 -7.729698 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.953917 2.832408 -6.285843 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.210978 2.508708 -7.662140 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.776172 8.995293 -6.773791 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.718573 9.732388 -8.236539 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.918902 9.087778 -7.110034 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.639603 -10.269605 -7.132047 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.599291 -9.522893 -8.578589 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.837526 -9.706724 -7.214201 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.243498 -11.653918 9.214649 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.117388 -11.149371 10.645863 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.662994 10.775381 9.873335 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 11.668059 8.465043 6.405365 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.199383 9.389410 6.702484 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 10.493207 9.558535 5.407833 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.645621 10.957140 5.424612 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.374416 10.787292 4.036718 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.138159 -11.557729 4.796010 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.545869 5.111690 2.510501 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.577304 3.766625 1.183522 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.534461 4.513084 3.990295 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.535786 -4.675046 5.527337 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.973174 -5.424211 6.498796 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.684494 -2.791195 5.534836 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.243702 2.794338 2.976349 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.314411 1.226716 4.029259 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.461673 3.417715 2.893666 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.928399 10.932213 -3.313518 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.502775 9.671626 -4.598849 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.523028 10.042727 -1.696250 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.551444 -5.144777 3.002792 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.159239 -3.980094 1.567259 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.182712 -5.028183 4.300499 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.353071 -4.848459 7.513273 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.684763 -4.917215 6.628352 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.867315 -3.045362 7.748765 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.254134 -7.169804 -5.421662 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.954811 -7.041448 -7.171989 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.190057 -8.503786 -4.464792 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.982084 -2.808399 -8.254460 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.493734 -3.620885 -7.420348 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.502786 -3.909696 -8.040743 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.524774 -10.910043 1.421800 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.313928 -9.773972 -0.073510 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.716075 -9.865149 2.984703 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.291587 -0.665029 -0.446899 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.916823 0.230303 -1.384701 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.808974 -2.475093 -0.198280 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.015875 -10.195061 10.319112 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.427341 -9.321811 9.785202 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.505737 -9.305327 9.570947 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.183803 -6.109124 9.747200 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.719437 -5.108034 9.288170 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.646315 -5.667927 11.504333 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.623833 -10.529367 -9.272860 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 11.469532 -10.252917 -9.569569 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.663444 -10.111070 -10.845675 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 0.407419 4.956351 -11.451100 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.952042 5.326072 10.778095 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.000625 3.175443 -11.669127 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.687617 6.274278 -6.293795 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 10.756535 4.955393 -5.463722 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 10.792676 7.463916 -7.260581 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.231470 -0.101989 4.625343 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.268836 0.575864 3.198649 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.731076 0.758655 6.231816 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 11.639929 2.358960 -2.039685 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 11.688007 3.793117 -3.269300 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 10.230176 2.629917 -0.810766 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.261163 10.341097 -1.190000 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.620009 10.214183 -0.261791 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.600735 10.974562 -0.017253 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.564756 5.346455 7.067374 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.643346 5.037445 8.930007 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.311802 5.307141 6.348104 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.252928 3.642757 9.449986 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.477145 5.365809 9.432232 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.566199 3.557217 10.806108 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.594720 11.086732 4.643821 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.518472 -11.483743 6.293729 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.384147 11.024893 4.039507 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 11.590388 -4.279379 -8.286421 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.042480 -3.831902 -6.662086 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.841703 -5.528904 -9.231631 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.481268 11.471222 -9.037213 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.004728 10.065292 -7.888119 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.582398 -10.512117 -8.732899 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.285845 -5.958966 1.725333 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.933365 -5.781421 0.816913 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.594402 -5.988370 3.589467 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.110336 6.988808 -0.262422 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.961027 5.621776 -0.879979 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.958356 7.139081 1.615177 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.682009 -3.364689 10.813332 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.287121 -3.588981 9.558325 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.255987 -4.179674 10.158000 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.074688 7.296979 10.339688 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.536646 7.629973 11.489841 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.628400 6.170396 8.927144 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.652662 3.784386 10.913183 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.536679 3.638974 10.933190 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.150492 5.331203 9.950767 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.105154 -4.421460 -1.225334 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.192174 -3.440018 -2.419581 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.987589 -3.234151 -0.270133 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.562363 4.563063 1.474209 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 0.162161 5.235086 2.550726 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 0.833044 3.598307 0.022176 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.443087 -7.370240 10.154954 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 0.064445 -8.650437 9.977457 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 0.984330 -6.134130 11.508702 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.179668 4.126841 -4.135469 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.086643 3.050335 -5.238873 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.103955 5.371201 -3.205161 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.525949 0.900664 -6.351428 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.894674 -0.378612 -6.598631 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.258721 2.638369 -6.471807 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.301623 9.372507 11.399421 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.166252 8.401014 9.784201 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.544628 10.779756 11.185758 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.988913 -0.148667 5.217738 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.915737 0.510642 3.448268 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.033960 1.013317 6.280157 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.801058 -0.693067 8.820820 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.473056 0.432804 7.459974 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.826641 -0.464026 10.391419 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.396373 8.293005 -5.940411 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.101605 6.705111 -6.921621 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.404810 8.233301 -4.332836 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.020338 -1.917823 -10.072554 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.075073 -1.023555 -8.702217 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.825207 -2.387820 -11.458853 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 0.756297 -7.729144 -1.345118 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.218968 -7.923814 0.476721 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.642074 -9.050898 -2.364645 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.637818 -7.510123 -3.138748 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.348481 -8.281118 -4.285152 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.229653 -5.684831 -2.868986 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.736348 -8.784413 3.835382 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.431998 -8.248018 5.093163 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.859862 -10.670046 3.821281 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 10.271627 -0.255062 11.299402 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.787625 -2.079260 11.203952 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 11.099945 0.262315 9.681604 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.511398 10.991360 9.262685 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 0.745196 -11.085899 9.264363 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.621557 11.134606 10.785213 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.998677 -2.100062 2.702080 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.262773 -1.145178 1.671875 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.358297 -3.951412 2.582736 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.650232 8.036155 -2.553377 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.477170 9.115916 -1.241372 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.642227 8.949849 -4.207513 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.964969 4.703041 4.720268 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.403408 5.513034 5.639976 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.443257 4.438084 2.911371 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.990261 7.556178 0.631584 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.050516 8.378991 1.961961 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.106362 6.886574 -0.738458 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.780275 -9.283461 4.554769 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.752940 -9.836015 6.077817 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.863962 -10.629811 3.231364 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 11.141561 -10.220841 8.144531 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 10.275977 11.713757 7.506767 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.528701 -10.592892 9.806720 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.034858 -0.570542 -6.009800 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.732973 -2.118147 -4.968239 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.202312 0.592941 -5.085450 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.301586 -0.776328 -4.665598 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.879947 -1.696031 -5.149317 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.378048 -1.762117 -3.344095 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.598591 7.162722 6.716372 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.816456 5.957518 7.943897 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.252755 8.250750 5.957435 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.214128 -6.552438 -11.577560 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.373447 -8.005318 -10.379719 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.215215 -7.197487 10.134870 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.568534 -5.296498 6.571368 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.938174 -6.493777 5.156819 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.333089 -3.991943 5.985808 H 0.000000 0.000000 99.999999 99.999999 99.999999 +energy 99.999999 +charge 0.0 +end diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/input.data-h2o-36 b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/input.data-h2o-36 new file mode 100644 index 0000000000..1e15e93386 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/input.data-h2o-36 @@ -0,0 +1,42 @@ +begin +comment 7.1142 +comment Values for ['energy', 'charge', 'force of atom'] were set to default values +atom 1.028157 -6.568274 -4.947316 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.044122 -6.720650 -3.361233 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.047996 -5.677478 -6.265449 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.251244 5.001400 2.312966 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.259626 4.648046 0.754322 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.359080 6.656536 2.124205 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.540535 3.021270 -6.531319 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.590141 1.967284 5.664809 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.741625 2.058785 -4.917549 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.569516 -3.056007 -2.392633 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.235207 -4.267756 -1.824876 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.335205 -2.676073 -4.228884 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.890725 -5.173106 1.858287 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.656354 -5.899659 0.129630 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.043014 -6.575570 3.115652 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.788553 -1.404664 6.550375 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.692487 0.111246 5.426163 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.597987 -0.923507 -5.255119 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.899111 3.390998 -0.338161 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.010505 2.412931 -1.689022 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.624548 4.273846 0.742177 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.145157 -0.751897 4.443262 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.083604 -0.274158 6.270567 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.448676 -1.382278 3.899539 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.679192 0.153782 -3.318525 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.194004 1.271034 -3.486329 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 0.845229 1.209842 -2.955278 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.643573 -5.273281 6.161282 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.955633 -6.474485 -6.644906 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.727755 -3.665300 -6.293485 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.135483 3.730329 4.850404 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.581358 2.181925 3.919564 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.873600 4.214662 4.288767 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.747135 -3.943309 -0.127670 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.347789 -5.120547 1.223029 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.019919 -2.568933 -0.377034 H 0.000000 0.000000 99.999999 99.999999 99.999999 +energy 99.999999 +charge 0.0 +end diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/input.data-h2o-768 b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/input.data-h2o-768 new file mode 100644 index 0000000000..58f06b2aef --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/input.data-h2o-768 @@ -0,0 +1,774 @@ +begin +comment 19.7309 +comment Values for ['energy', 'charge', 'force of atom'] were set to default values +atom 12.171465 -4.001622 2.800136 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 12.820917 -3.638898 4.537291 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 13.343551 -3.253388 1.520515 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 0.730502 9.451979 -12.501532 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.393719 9.059387 -11.034200 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 0.473577 11.248334 -13.028944 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.672259 -8.630423 -9.891218 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 10.688845 -7.047601 -9.711514 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.282717 -8.348145 -11.140440 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.766592 -6.281234 -2.164368 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.399267 -8.072345 -2.641920 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.911638 -5.116581 -3.382442 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 14.262704 12.927985 -9.947297 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 13.698483 14.024141 -11.379485 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 14.865772 11.269493 -10.623150 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 17.176977 -9.079110 5.817739 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 16.308013 -10.366745 6.893827 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 18.592685 -8.294821 6.793305 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 11.249409 4.340444 -5.171682 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 12.510114 4.563335 -3.781714 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 11.746762 2.864974 -6.242519 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -15.160305 -12.648385 -8.640998 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -16.546149 -13.274846 -7.519371 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -13.796342 -13.952160 -8.745137 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 17.186853 -16.519598 -18.617971 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 17.789407 -18.299399 18.467182 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 15.706897 -16.223592 17.530764 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.517543 -6.042524 10.424427 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.401282 -7.394319 11.129886 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.434614 -6.078586 8.536864 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.543361 12.255131 -1.617524 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.893840 11.371971 -1.882432 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.304351 13.686075 -0.406597 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 17.820046 -6.615546 15.697651 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 16.190521 -7.157016 16.486653 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -18.365935 -8.127455 15.423162 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 13.782799 8.613680 -3.846796 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 12.242358 7.587267 -4.227041 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 15.327293 7.568659 -4.152633 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.096774 5.488330 17.257712 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.563942 5.362391 16.073389 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.543538 4.826429 16.408945 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 10.646931 9.381557 6.447029 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 10.417673 7.572460 5.951379 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.274827 10.425390 5.673202 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.131870 1.787588 -8.280049 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.754052 1.117609 -9.386309 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.539105 3.362036 -7.419348 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 15.186060 4.622657 17.182138 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 13.892255 4.155190 15.886527 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 15.891854 3.052915 17.962412 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -16.727638 16.542001 -13.214936 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -17.988082 15.540989 -12.224823 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -15.209300 16.880472 -12.142018 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.579814 -8.884901 -6.880145 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.860957 -7.440394 -7.863865 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.674271 -10.476776 -7.345963 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.844283 18.420266 9.051036 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.126460 17.044181 8.868078 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.921235 18.207781 10.686242 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -13.591239 -12.153082 11.158944 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -13.219526 -13.490294 12.441426 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -12.398535 -12.327247 9.703545 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.420691 -13.468167 0.410295 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.734213 -12.613888 1.466673 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.027649 -14.095127 1.522687 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 11.752080 -13.911882 7.748763 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 10.647577 -13.229211 6.375775 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 10.849160 -13.787043 9.404122 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.814791 11.824277 -6.742739 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.020853 11.760535 -7.333318 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.853146 11.955556 -4.857968 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.048454 -1.511186 5.901280 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.626873 -0.616514 7.511527 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.233294 -0.615189 4.450842 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 10.124871 -3.470616 15.890089 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 11.170708 -4.050915 17.353149 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 11.244513 -2.677209 14.590870 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 14.025464 14.643378 14.722556 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 13.345741 16.403923 14.624968 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 15.260950 14.366533 13.319702 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.691286 -5.802967 -17.256525 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.382820 -7.407906 -18.205257 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.880245 -4.374741 -18.479443 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.512390 -10.697844 15.355835 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.128985 -10.223093 16.211579 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.826455 -12.133845 14.168263 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 0.822095 -16.376138 3.174007 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.617363 -16.950464 3.308997 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.160451 -17.617493 2.142158 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -12.838503 4.138816 -17.799062 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -13.714532 3.967748 -16.133416 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -14.112029 4.507719 18.140333 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 18.229383 -17.703597 -6.744852 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 16.955842 -16.761024 -7.774762 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 18.402242 -16.882653 -5.051561 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.802437 5.048381 0.215873 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.029412 4.535609 1.558506 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.702403 3.692816 -1.096950 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.439187 -14.951451 -7.663055 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.221223 -13.614653 -6.580253 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.952296 -16.655931 -7.028598 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.523521 -10.004613 4.189275 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.758523 -8.979676 3.191608 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.265669 -11.703418 4.555805 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -17.235275 -6.170269 1.848693 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -16.090205 -6.540563 3.305662 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -18.209316 -4.589275 2.199072 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.737071 8.328078 -14.793955 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.362442 8.608354 -13.871631 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.598780 7.241011 -13.748181 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 17.278597 4.167583 9.121774 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 17.606457 4.893777 7.408235 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -18.404553 4.167133 10.122881 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.561906 -13.560771 -3.302134 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.612536 -14.919951 -4.614054 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.380257 -11.878881 -4.144338 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 14.843239 17.351754 4.932557 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 16.668851 17.011012 4.583134 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 14.569308 -18.071120 5.091037 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.730715 -16.059709 6.541797 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.308992 -14.519658 7.471798 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.424550 -15.571869 5.266255 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.515366 -2.493040 15.761760 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.520259 -1.910772 13.963982 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.969058 -3.530539 16.083610 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.025856 4.961553 -9.382628 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.610683 3.451218 -10.439784 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.874900 4.968426 -8.992683 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.946476 -15.232049 -4.191579 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.315874 -16.507366 -4.454984 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.499278 -13.562389 -4.882744 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 12.120821 -0.296143 -12.511385 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 12.769998 1.121949 -13.578459 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 13.441442 -1.641450 -12.380342 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.738671 3.294562 -1.161628 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.386447 4.251914 -2.070490 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.265872 3.159562 -2.266390 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 14.369680 -4.236630 7.418632 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 15.630000 -3.284478 8.455969 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 15.263055 -5.158236 6.031700 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -17.308499 -12.858224 -1.351674 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -15.862042 -13.158462 -2.530098 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -18.376075 -14.414532 -1.255491 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.137574 11.001562 -9.058848 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.667546 12.786945 -9.379162 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.198557 10.649703 -7.203171 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.460095 -18.094507 16.638105 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 0.458740 18.493436 18.134647 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.548089 17.876643 15.283585 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.709212 17.171059 -0.311228 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.917407 16.987253 0.260361 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.913077 16.371988 -2.011521 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 14.592913 5.920030 -13.065198 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 15.944555 4.599559 -13.087238 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 14.343705 6.595509 -14.812391 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.753576 17.704109 -14.499311 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.077910 18.339146 -15.099261 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.112450 -18.388553 -15.047655 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -15.693618 8.207483 4.658165 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -14.299748 7.104915 4.015878 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -17.261688 7.176186 4.878738 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.802158 2.850718 -13.903620 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.781074 2.419530 -15.743374 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.014104 1.270771 -12.888773 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.830239 9.128384 10.873864 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.607911 9.725750 9.562324 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.306121 8.303232 10.030088 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.744786 11.718041 16.170487 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.711260 10.753789 17.424724 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.031573 11.464643 14.438961 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -16.767604 13.019565 14.478277 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -15.909468 13.375470 12.832677 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -17.851479 11.481447 14.303719 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.243814 0.536690 11.050412 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.324900 1.129198 9.509115 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -12.767477 -0.454326 10.533301 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 10.509821 -16.706810 -8.858528 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.971404 -14.961260 -8.374556 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 12.133036 -16.620810 -9.822292 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.937753 1.096463 12.487545 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.733332 -0.263823 11.967876 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.675152 0.664169 11.882866 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 10.320036 -10.509655 15.043239 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.564248 -11.039274 16.692283 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 10.427894 -12.003618 13.891061 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -15.154511 -7.498036 -12.823381 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -13.356291 -7.493628 -13.404288 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -15.861282 -9.244005 -12.975461 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.415158 -18.425956 12.555762 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.603220 17.254339 11.977995 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 11.179076 -18.334866 11.883924 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.141195 -3.064387 14.694427 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.522362 -4.016738 13.107354 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.211939 -4.188682 15.895889 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -17.786930 11.414681 -9.842778 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 18.370897 9.921136 -10.103173 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 18.456666 12.990159 -9.792629 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.225943 -2.155839 -11.051511 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.816759 -3.250342 -10.429155 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.881785 -2.910150 -10.541344 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -16.414048 17.601474 10.149500 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -17.916718 16.708524 9.431385 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -15.861681 16.731187 11.733342 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.124656 -8.290578 8.006048 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.124238 -9.852805 9.069304 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.443220 -8.444370 6.661132 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.806568 15.884019 9.597996 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.566283 14.482062 10.612103 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.677628 16.920783 10.703292 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -18.414587 1.058689 -14.351245 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -16.904760 2.142607 -14.009778 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 18.537629 -0.046047 -12.854824 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.451996 17.312845 -6.790580 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.211488 18.159741 -8.462700 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.882129 18.134517 -5.868280 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.606546 8.926645 5.457399 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.279766 8.800492 4.117696 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.506185 10.580934 5.299132 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -14.466271 2.402093 -3.892414 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -15.395782 3.541921 -2.705880 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -15.538591 2.064586 -5.411389 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -15.617273 -5.947475 8.690567 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -16.030515 -4.683025 7.348380 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -17.046120 -7.172008 8.863704 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.362273 13.864728 -15.347277 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.129317 13.992116 -17.218257 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.549894 15.215253 -14.767013 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.186124 -5.314813 1.485960 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 0.975008 -4.378463 0.378026 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.218746 -6.496321 0.432965 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.200512 0.240103 -14.980861 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.739404 0.522173 -13.816100 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.646260 1.337503 -14.454944 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 14.030120 7.773181 12.503492 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 15.134510 8.074482 14.007022 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 14.859508 6.524495 11.352855 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.282948 -16.834327 16.514436 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.189850 -16.723929 18.168645 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.691725 -18.607672 16.237368 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -16.372483 16.642415 18.272858 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -15.375611 17.034628 16.716105 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -15.636227 17.573230 -17.542484 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.994407 17.055963 -4.408038 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.208602 16.259549 -2.885113 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.080839 18.505835 -3.870821 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.551129 -1.430065 16.553916 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.850785 -1.033846 15.830795 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.734568 -3.301306 16.743308 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.636465 -0.592679 -18.291916 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.193158 1.009427 -17.458598 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.872190 -2.038480 -17.098115 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.877533 -6.842821 -17.125815 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.709434 -5.951917 -15.937158 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 10.320344 -7.582369 -16.155029 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.531846 -12.201676 -13.181734 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.683716 -11.134750 -11.872764 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.387597 -11.086993 -14.445155 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 11.776271 12.998757 1.458315 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 11.366323 14.487226 2.548025 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 12.564795 11.643784 2.513464 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -16.124277 6.813523 -13.541944 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -17.132631 5.646099 -12.450427 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -14.887990 5.811974 -14.561532 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.324145 -13.503783 -4.786172 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.805508 -12.240410 -3.465852 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.627823 -13.061895 -5.492068 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.069505 11.917259 6.816696 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.758539 12.589913 8.442684 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.935867 13.322271 5.560052 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -18.365007 3.934325 2.950395 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -18.606950 2.721999 1.521129 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 17.784273 3.455173 4.382018 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.407020 -2.781630 7.281478 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.882160 -1.981380 5.652005 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.343325 -1.495183 8.664251 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.132485 15.778461 5.268681 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 10.073886 16.346311 3.731680 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.748639 17.007652 5.649635 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.749986 -0.588602 -3.637574 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.879574 1.049947 -4.570004 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.848405 -0.311854 -2.000007 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.688774 -3.904718 -11.577131 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.126389 -4.602286 -9.876262 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.313806 -4.945476 -12.350016 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.883326 6.764360 -14.041655 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.405987 4.965715 -13.712883 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.059288 7.361426 -12.688254 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.001068 -11.376631 -3.759646 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.138982 -10.058166 -4.803448 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.778514 -11.594919 -4.363049 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.213583 6.726909 -2.645985 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 0.291296 5.038208 -3.327492 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 0.530129 8.089177 -3.724032 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.940937 -12.363340 -17.583631 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.655101 -13.402913 -18.498497 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.472864 -12.156604 18.615301 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -14.920006 -3.189863 -15.661143 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -16.798953 -3.256076 -15.851512 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -14.117530 -3.077160 -17.368303 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.769689 -5.568002 -3.191084 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 0.254110 -6.942912 -2.395768 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.644920 -4.001911 -2.140916 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.928409 -15.134745 -9.992129 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.347793 -15.977103 -9.389511 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.177524 -13.515440 -9.050395 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.414487 15.826005 4.365991 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 0.967889 16.940731 3.719860 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.989623 14.671116 2.985227 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 11.680873 -15.801270 -14.963466 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 13.001125 -15.658633 -13.618973 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 10.649877 -14.218095 -15.004320 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.903430 -14.240487 9.853304 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.720057 -14.965807 8.570883 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.630536 -15.635947 10.899763 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.496290 14.504020 -4.589429 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.140094 15.301721 -5.636074 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 10.996719 14.135242 -5.677444 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.583142 8.451815 -8.928336 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.707602 10.012117 -7.869547 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.922990 7.606456 -8.611603 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.593689 14.541535 -2.426456 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.414943 15.801865 -3.570210 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.571042 12.924653 -2.465681 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 0.260606 5.480206 15.102156 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 0.205455 5.731343 13.230005 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.523958 6.664015 15.859523 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 18.511648 11.015163 -16.706080 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 17.237473 12.395513 -16.911441 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -17.582437 11.034855 -18.172445 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.220909 3.636525 9.700994 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.110533 4.571004 8.490672 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.553565 2.702356 8.740565 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 14.274050 -14.668755 14.073110 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 14.916597 -13.535861 15.442324 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 15.642922 -14.961527 12.803647 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.814921 2.609914 3.562090 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.395819 1.579473 3.461993 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.933970 2.254791 5.195760 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 18.602695 13.461007 7.979403 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 18.153395 11.640902 7.741885 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 17.445165 14.536044 6.942345 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.972087 18.470962 10.937153 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.219958 -17.635933 12.393019 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.391325 -18.349800 10.012013 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.193590 -1.867025 6.036101 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.405664 -3.550752 6.867457 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.102974 -0.519085 7.357431 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 0.682832 16.501194 -10.606628 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.581238 15.291522 -11.747078 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.094558 15.552482 -9.169036 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 11.422296 10.613537 -15.203227 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.861267 9.561372 -15.368145 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 11.797320 11.447615 -16.856930 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.168430 18.395393 -17.942819 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.035947 -17.677396 -17.039005 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.521452 16.912072 -16.826486 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.570425 13.815346 0.689304 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.987021 15.657694 0.632149 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.659250 13.326248 -0.892344 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.713433 6.403927 7.963470 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.950343 6.989005 6.336681 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.064436 5.132422 7.604124 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -12.523920 6.468744 13.656769 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -13.905227 5.361442 12.995756 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.445342 5.482897 14.855035 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 14.740189 -8.958385 -0.739446 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 15.757547 -7.717322 0.258458 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 12.940349 -8.902959 -0.166232 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 17.730522 -13.445825 10.139093 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 16.566656 -13.421408 11.627679 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 16.719492 -13.617408 8.551818 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.865697 10.378862 17.045413 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.070101 9.669266 18.317006 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.152398 10.545473 17.825101 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.369911 9.432067 -3.517559 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.614240 9.144445 -4.154710 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.274347 10.618715 -4.677271 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.709846 10.579509 12.770701 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.430787 11.712504 14.257145 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.078884 9.752559 12.294065 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -14.568197 0.886070 1.301428 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -15.391523 2.348164 0.432245 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -15.715745 0.228033 2.650944 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 14.267298 -6.993867 -11.591724 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 15.479548 -5.684508 -12.213891 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 14.451764 -7.184669 -9.720725 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 15.233451 -10.475523 -17.512857 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 16.047027 -9.175038 -16.409276 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 16.567843 -11.428389 -18.452276 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.667025 9.404738 -0.387039 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.573630 9.896188 1.435272 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -12.110380 7.572828 -0.523448 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.392005 -11.333477 4.433186 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.745054 -12.155531 6.006954 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.413842 -11.965132 2.944807 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -16.725386 -15.979057 4.727913 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -17.157912 -16.534831 6.481509 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -17.910488 -16.790319 3.499722 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 14.732517 -12.688936 -9.736534 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 15.357874 -12.670236 -7.953379 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 15.646057 -11.372464 -10.738238 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.687387 -9.130671 -8.240716 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.070142 -8.032126 -9.729930 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.671793 -8.528515 -6.744245 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 10.126262 2.126116 -17.621159 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 10.318568 3.609968 -16.466922 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.392123 2.132766 -18.372014 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -12.979756 -8.123262 -0.250387 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -14.720864 -7.713025 0.358965 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.832514 -8.358565 1.232697 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.476000 3.299804 15.589434 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.980170 4.653643 16.811047 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.545972 1.637574 16.485629 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.817612 -7.868848 -15.858457 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.860117 -6.842216 -14.662514 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.810275 -9.372522 -16.428234 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.288273 -7.378088 14.145851 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.656683 -9.173870 13.687044 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.842400 -7.322439 15.361344 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.245186 14.427040 -12.914426 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.599556 15.286168 -13.267786 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.443977 15.660036 -12.131044 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -18.273478 16.896982 -0.143738 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 17.825788 16.079657 -1.366406 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -16.932384 17.828772 -1.094686 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 14.022384 -3.906873 -17.642506 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 15.486612 -4.871559 -16.937887 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 14.311285 -3.577140 17.805236 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.327412 8.591551 -14.057132 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.636068 10.386005 -13.551434 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.930363 7.605035 -13.888627 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.328999 -16.757553 4.841849 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.578728 -18.160249 4.637666 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.939271 -15.558416 6.168765 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.854861 16.771544 18.191184 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.491529 17.764576 -17.528542 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.178775 17.956374 16.755106 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -16.696974 -2.435485 -4.955000 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -16.742112 -4.300149 -5.258393 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -16.425040 -1.536890 -6.595014 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -17.462007 8.109595 -2.292599 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -17.588441 8.562381 -4.122918 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -18.157596 9.520361 -1.245239 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.178898 3.056241 -9.391311 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 0.018703 4.159128 -10.913040 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.669057 3.634677 -8.383394 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 15.603559 -1.839886 14.486217 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 14.188763 -2.226305 13.294541 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 15.314057 -2.742010 16.121280 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.632191 -14.152905 17.092191 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -12.037697 -13.088468 17.772328 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.365310 -13.751252 15.265032 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.258416 16.501680 -11.900157 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.277859 15.012406 -12.460389 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.365745 17.864995 -13.204350 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 16.447158 -1.521838 -8.305053 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 17.687423 -2.030023 -9.637176 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 16.200834 0.351088 -8.355360 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -15.019084 0.817127 -9.807845 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -16.262732 2.147948 -10.311151 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -13.286625 1.568539 -9.736893 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -13.155325 3.233165 5.665843 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -13.604140 2.535652 3.967871 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.374857 2.762555 6.089548 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 15.671797 8.033315 2.378077 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 17.486116 8.493811 2.637417 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 14.643423 9.607286 2.188014 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 14.201560 -17.755927 -2.322007 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 13.431319 18.399498 -1.018247 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 12.949726 -16.433911 -2.828215 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 15.206422 -1.303051 -1.824073 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 13.780051 -1.668367 -3.008589 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 16.429557 -0.126360 -2.654980 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.366891 10.108757 12.555830 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 10.487458 10.435771 14.041916 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.563650 10.369532 13.057210 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -16.734003 -0.955642 15.734905 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -16.160639 0.037420 14.232858 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -16.703414 -2.799062 15.320263 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.013235 -13.865576 8.846961 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.735366 -13.862598 8.130407 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.252393 -13.437544 7.485952 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -17.405043 7.511344 11.969476 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -17.664175 8.911313 10.726898 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -16.788816 5.971440 11.063925 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 12.030529 4.402427 4.244839 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 10.488785 3.644182 5.031702 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 13.526525 3.306061 4.606840 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.282848 -14.859264 -13.226815 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.627717 -14.692785 -11.376297 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.681170 -14.046070 -14.203786 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.073571 3.549735 -12.302552 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.141244 5.186219 -12.148443 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.554070 2.934089 -10.581750 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.047869 -0.989546 4.912972 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.299862 -1.927780 5.972829 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.702715 -0.261944 6.023026 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.216170 9.429822 0.392931 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.200472 8.490050 -1.246473 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.834347 8.235869 1.807056 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -16.777795 -9.954361 -18.160869 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -18.430922 -10.587140 -17.499183 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -15.363606 -10.812461 -17.247198 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.650374 -2.261938 -8.726203 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.181320 -1.081806 -8.868451 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.189461 -1.292824 -8.213273 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.808055 11.353476 4.797871 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.632195 11.091326 6.253788 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.575938 9.960595 3.542055 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.741780 -9.163943 8.868662 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.945158 -11.027247 8.628240 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 11.040022 -8.251077 7.842842 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.706882 -13.260363 -11.137817 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.683922 -14.913853 -12.052424 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.298881 -12.170636 -11.771140 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.010619 2.454053 -2.441760 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.384324 1.227353 -3.735603 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.538407 3.265919 -1.578900 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.206951 12.291907 -11.613125 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.495131 13.626859 -12.745504 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.809697 11.180404 -10.994007 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -13.579056 11.954731 -17.112740 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -12.526760 10.671629 -16.208646 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -13.910690 13.419019 -15.965160 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 0.524767 -1.523554 12.916288 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.207704 -3.113216 12.203878 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.307647 -1.838864 13.457567 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.625267 -5.506717 0.522685 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.343218 -6.227630 -0.663781 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.318987 -5.488717 -0.315201 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -12.635584 -9.239419 15.700412 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -12.465911 -7.763054 16.867726 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -13.218030 -8.638940 14.005938 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 16.224873 5.957518 -7.621968 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 17.011653 4.429779 -8.408134 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 17.254073 6.500452 -6.132998 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -14.110817 17.225175 -6.136846 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -12.824488 15.963153 -6.705818 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -15.386352 16.371289 -5.034597 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.161470 -1.421259 -15.785893 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.166786 -1.248979 -17.376720 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.772927 -0.163425 -14.515051 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.107208 2.659869 9.239194 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.197002 3.482376 7.540228 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.717906 1.730354 9.574917 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -12.795623 12.815883 5.012398 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.732338 13.370604 3.551995 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -14.586936 12.612427 4.445942 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 16.352840 -6.071584 -5.808247 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 15.246802 -4.689093 -5.147593 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 16.449633 -5.954975 -7.691888 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -15.020545 -16.384861 -15.274422 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -13.811337 -15.449203 -14.163824 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -16.013422 -17.609929 -14.233043 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.437171 -9.233200 15.440508 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.723141 -7.990259 16.050791 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.763917 -8.372923 15.263866 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 10.995594 -1.715348 -7.652593 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 11.617067 -2.466380 -6.033708 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 12.280330 -1.993712 -9.010176 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.512762 13.252638 -6.251900 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.698375 11.823616 -5.900783 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.068648 14.782604 -5.292080 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.050514 -11.571838 2.418063 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.304742 -10.310573 1.224711 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 10.339355 -10.722191 3.508042 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.000060 -7.615899 -13.348636 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.437174 -7.587929 -14.575414 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.596950 -6.528885 -13.997283 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.999554 -16.336514 15.578439 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.174594 -16.654207 15.204733 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.012627 -16.549732 13.997526 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.214576 0.373754 -5.004171 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.005043 1.554319 -4.158972 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.258044 -0.820610 -6.113047 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -16.287980 -7.923334 -6.899936 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -16.995995 -9.055704 -8.236917 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -17.414718 -7.958427 -5.383263 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 12.492894 -12.595514 -4.107378 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 13.134124 -14.237603 -3.426618 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 13.886063 -11.706576 -5.023860 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 0.956158 -13.309660 14.038091 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 0.818816 -13.588216 12.174062 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 0.157121 -11.657501 14.488625 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 10.948478 -17.293959 1.685696 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.949314 -18.282048 0.422203 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 12.141273 -16.139964 0.782040 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.626823 -5.585023 3.779928 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.666148 -7.045233 4.378807 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.643660 -3.996750 3.900325 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.883801 -13.672569 -17.668573 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.202006 -13.493886 -16.326381 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.138370 -12.338912 18.302954 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.656091 6.531765 -5.298741 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.367136 8.180653 -4.709972 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.212194 5.466893 -3.802055 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.348227 -9.043931 -12.039360 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.556703 -10.021076 -10.964263 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.277137 -8.281662 -13.497832 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 0.452982 5.551552 -16.919682 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.134631 4.970754 -16.075157 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 0.033008 6.853978 -18.222897 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 0.380372 13.939710 15.566859 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.585906 15.225487 14.574817 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.124563 12.205614 15.010966 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -18.142694 12.760098 2.906811 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -18.205270 12.481450 1.038788 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 17.408323 12.567699 3.630816 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.654504 4.314676 5.635065 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.802210 5.475729 6.586795 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.776452 5.278651 4.267277 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.880840 -1.491663 -3.275689 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.436161 -0.206628 -4.545088 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.529164 -3.194176 -3.777874 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.790149 7.869477 7.747703 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.980666 8.193913 6.071237 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.837478 8.789428 9.095728 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 18.412726 -16.094350 -11.714484 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -17.705099 -15.209574 -12.907718 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 16.641675 -15.508300 -12.016132 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.514391 -9.079992 3.504176 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.523859 -7.876227 4.572287 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.106485 -8.195886 1.942495 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 15.727469 -15.252762 2.177545 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 16.602504 -15.523346 3.830471 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 16.919742 -15.638621 0.763100 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 11.850259 0.619367 8.922504 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 12.936143 -0.145199 7.578121 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 12.878535 1.823947 9.953378 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 0.083928 -6.772251 14.244737 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.392928 -7.991467 14.853914 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.960446 -7.589828 12.898662 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 14.305066 17.618151 -12.603921 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 15.120201 -18.024518 -13.058202 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 15.259236 16.812587 -11.185580 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -14.486102 11.282869 -5.742764 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -12.626326 10.951556 -5.793025 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -14.930312 12.579372 -7.043848 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -16.834567 -0.488379 9.422103 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -17.547160 -2.111179 8.766513 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -15.063111 -0.280545 8.797752 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.525961 -15.796642 4.009368 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -12.275410 -17.482646 3.600985 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.669830 -15.878796 5.692031 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 13.710229 14.854969 -17.465697 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 11.946231 15.528401 -17.542278 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 14.932967 16.248861 -17.830448 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.825178 1.619792 16.242498 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.683384 3.239711 17.205214 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.578394 0.936002 16.414921 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 14.894859 13.887355 -2.540444 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 13.431741 12.699228 -2.403679 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 14.389732 15.586565 -1.885771 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 14.186561 4.326279 -0.808026 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 12.367817 3.875637 -1.053297 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 15.183018 3.764712 -2.312280 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.740332 -5.278761 10.061773 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.474405 -4.101894 9.297914 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -12.108760 -5.632338 8.807401 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.189353 -14.962638 11.936361 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.210454 -14.517944 13.490411 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.313738 -13.518649 11.465490 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.943138 7.018972 -8.947676 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.176636 8.117256 -8.029354 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.746636 5.351623 -9.328994 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -13.860587 -9.904773 5.100341 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -13.869350 -8.518031 6.384062 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -14.617224 -9.274749 3.487382 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 14.749261 -7.950359 11.198406 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 14.909077 -7.885459 9.316567 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 15.687410 -6.497820 11.960683 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.492997 13.491174 8.945580 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.635957 12.375138 7.936041 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.237464 12.733993 9.002515 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.549606 17.185175 0.090622 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.258742 18.370544 -1.198988 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.684765 17.454308 0.235532 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 11.934303 -5.288710 -3.324087 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 12.774562 -3.677995 -3.844304 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 12.553830 -6.702830 -4.413818 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -12.096039 12.619967 10.100068 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -12.693689 13.838540 11.414968 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -13.545842 12.126919 8.992804 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.436489 15.627315 17.822328 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.931121 14.270301 16.603757 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.566601 15.889991 17.747588 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.384066 -18.361169 -5.324001 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.033791 -17.138159 -4.038246 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.173809 -17.479496 -6.476823 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.998121 5.205687 -5.205081 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.291260 3.941640 -6.418999 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.014709 4.312278 -3.886205 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.452006 -14.926125 -0.119143 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.607859 -15.381133 1.304947 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.576503 -13.298636 0.275628 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -12.040042 -5.060496 -4.393551 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -13.460880 -4.005843 -3.730234 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.566007 -3.949163 -4.797563 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -15.785831 -15.933870 14.097999 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -16.228702 -17.512755 15.037174 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -16.340615 -14.429501 15.098076 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 17.654619 -0.968265 5.098738 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 17.495289 -2.845100 5.250944 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -18.221376 -0.364245 6.202529 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 10.965818 0.666355 0.917645 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 12.419068 0.563605 2.121210 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.355401 0.319575 1.843583 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.715973 6.775159 11.756937 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.330447 6.197839 10.962432 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.040651 8.260429 10.803532 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.389668 6.503453 17.302992 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.357296 4.913004 17.627390 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.761370 6.085171 16.440001 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 14.074195 9.590354 17.793903 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 13.736022 10.287539 -17.768456 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 14.920973 10.907898 16.736495 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.192021 -16.782484 -9.935394 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.005122 -15.715435 -8.923595 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.638309 -18.333556 -8.952504 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.252735 15.251265 15.420343 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.606814 16.172550 15.305293 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.532919 16.109881 14.327195 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.265682 -18.242127 11.589080 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.356247 -18.546553 10.076116 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.880748 17.989021 13.031381 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.173270 -12.749859 -14.968158 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -12.441643 -13.616554 -16.068674 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.920574 -13.753769 -13.387217 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.204626 -2.964799 -14.143139 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.827660 -3.791509 -15.138921 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.443443 -1.875336 -12.799735 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.962788 16.320230 4.186187 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.089766 15.285569 2.867712 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.216385 15.244029 5.103438 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 12.624805 15.925673 9.697577 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 12.988692 15.096372 11.356164 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 14.251834 16.358070 8.839164 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.810153 11.905925 -8.534901 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.425656 10.546117 -7.375960 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.835337 11.892372 -10.122314 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.952945 0.258437 1.972961 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.657663 1.547659 0.784541 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.787843 -0.894645 1.032747 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.998491 18.479568 -16.717885 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.303334 -17.322496 -15.776603 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.576141 17.486717 -17.467710 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -15.708392 5.605532 -7.957198 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -17.220409 6.202444 -6.993578 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -15.078465 3.990986 -7.203870 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.372496 5.283279 1.815539 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.089404 3.491936 1.284496 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.211323 5.697315 1.680050 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.789614 -1.571574 -5.814821 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.128769 -2.869124 -4.483506 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.190144 -0.652254 -5.405416 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -16.286979 7.743474 17.084335 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -15.752262 9.525824 17.413537 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -17.258918 7.666235 15.465562 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.311237 -1.230805 10.849415 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.884618 -3.029310 10.761762 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.173546 -0.364307 12.290478 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.538992 18.544274 1.285643 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.216374 16.941296 0.548975 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.457056 18.142013 2.781860 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.373543 7.513268 1.698055 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.742488 8.418994 0.164270 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.915421 8.386134 2.355156 H 0.000000 0.000000 99.999999 99.999999 99.999999 +energy 99.999999 +charge 0.0 +end diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/log.lammps b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/log.lammps new file mode 100644 index 0000000000..f2c4c5c142 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/log.lammps @@ -0,0 +1,2272 @@ +LAMMPS (29 Oct 2020) +############################################################################### +# MD simulation for carbon chain +############################################################################### + +############################################################################### +# VARIABLES +############################################################################### +clear +# Configuration files +variable cfgFile string "water.data" +# Timesteps +variable numSteps equal 0 +variable dt equal 0.0005 +# NN +variable nnpCutoff equal 8.01 +variable nnpDir string "nnp-data" +# Masses +variable mass_H equal 1.00794 +variable mass_O equal 15.9994 + +# Conversions +variable c1 equal 1.8897261328 +variable c2 equal 0.0367493254 +#variable c1 equal 1.0 +#variable c2 equal 1.0 + +############################################################################### +# GENERAL SETUP +############################################################################### +units metal +boundary p p p +atom_style charge +atom_modify map yes +read_data ${cfgFile} +read_data water.data +Reading data file ... + triclinic box = (0.0000000 0.0000000 0.0000000) to (19.730900 19.730900 19.730900) with tilt (0.0000000 0.0000000 0.0000000) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 768 atoms + read_data CPU = 0.005 seconds +mass 1 ${mass_H} +mass 1 1.00794 +mass 2 ${mass_O} +mass 2 15.9994 +timestep ${dt} +timestep 0.0005 +thermo 1 + +neighbor 0.0 bin + +############################################################################### +# NN +############################################################################### +pair_style nnp dir ${nnpDir} showew no showewsum 10 resetew no maxew 1000000 cflength ${c1} cfenergy ${c2} emap "1:H,2:O" +pair_style nnp dir nnp-data showew no showewsum 10 resetew no maxew 1000000 cflength ${c1} cfenergy ${c2} emap "1:H,2:O" +pair_style nnp dir nnp-data showew no showewsum 10 resetew no maxew 1000000 cflength 1.8897261328 cfenergy ${c2} emap "1:H,2:O" +pair_style nnp dir nnp-data showew no showewsum 10 resetew no maxew 1000000 cflength 1.8897261328 cfenergy 0.0367493254 emap "1:H,2:O" +pair_coeff * * ${nnpCutoff} +pair_coeff * * 8.01 +fix 1 all nnp 1 1.0e-4 1.0e-4 1.0e-2 20 nnp + + +############################################################################### +# INTEGRATOR +############################################################################### +fix INT all nve +#dump 1 all atom 1 traj.dump + +############################################################################### +# SIMULATION +############################################################################### +run ${numSteps} +run 0 + +******************************************************************************* + +WELCOME TO n²p², A SOFTWARE PACKAGE FOR NEURAL NETWORK POTENTIALS! +------------------------------------------------------------------ + +n²p² version : v2.1.1-64-g2a23f3c +------------------------------------------------------------ +Git branch : 4G-HDNNP-prediction +Git revision : 2a23f3c1c22f39ccd382d9112ddc376edd242797 +Compile date/time : Aug 30 2021 20:10:57 +------------------------------------------------------------ + +Please cite the following papers when publishing results obtained with n²p²: +------------------------------------------------------------------------------- + * General citation for n²p² and the LAMMPS interface: + + Singraber, A.; Behler, J.; Dellago, C. + Library-Based LAMMPS Implementation of High-Dimensional + Neural Network Potentials. + J. Chem. Theory Comput. 2019 15 (3), 1827–1840. + https://doi.org/10.1021/acs.jctc.8b00770 +------------------------------------------------------------------------------- + * Additionally, if you use the NNP training features of n²p²: + + Singraber, A.; Morawietz, T.; Behler, J.; Dellago, C. + Parallel Multistream Training of High-Dimensional Neural + Network Potentials. + J. Chem. Theory Comput. 2019, 15 (5), 3075–3092. + https://doi.org/10.1021/acs.jctc.8b01092 +------------------------------------------------------------------------------- + * Additionally, if polynomial symmetry functions are used: + + Bircher, M. P.; Singraber, A.; Dellago, C. + Improved Description of Atomic Environments Using Low-Cost + Polynomial Functions with Compact Support. + arXiv:2010.14414 [cond-mat, physics:physics] 2020. + https://arxiv.org/abs/2010.14414 +******************************************************************************* + +*** SETUP: SETTINGS FILE ****************************************************** + +Settings file name: nnp-data/input.nn +Read 175 lines. +WARNING: Unknown keyword "bond_threshold" at line 34. +WARNING: Unknown keyword "calculate_forces" at line 173. +WARNING: Unknown keyword "energy_threshold" at line 33. +WARNING: Unknown keyword "fitting_unit" at line 138. +WARNING: Unknown keyword "kalman_lambda_charge" at line 146. +WARNING: Unknown keyword "kalman_nue_charge" at line 147. +WARNING: Unknown keyword "mix_all_points" at line 135. +WARNING: Unknown keyword "optmode_short_energy" at line 142. +WARNING: Unknown keyword "optmode_short_force" at line 143. +WARNING: Unknown keyword "points_in_memory" at line 134. +WARNING: Unknown keyword "random_number_type" at line 25. +WARNING: Unknown keyword "regularize_fit_param" at line 163. +WARNING: Unknown keyword "remove_atom_energies" at line 26. +WARNING: Unknown keyword "runner_mode" at line 20. +WARNING: Unknown keyword "use_electrostatics" at line 17. +WARNING: Unknown keyword "use_short_nn" at line 18. +WARNING: 16 problems detected (0 critical). +Found 100 lines with keywords. +This settings file defines a NNP with electrostatics and +non-local charge transfer (4G-HDNNP). +******************************************************************************* + +*** SETUP: NORMALIZATION ****************************************************** + +Data set normalization is not used. +******************************************************************************* + +*** SETUP: ELEMENT MAP ******************************************************** + +Number of element strings found: 2 +Element 0: H ( 1) +Element 1: O ( 8) +******************************************************************************* + +*** SETUP: ELEMENTS *********************************************************** + +Number of elements is consistent: 2 +Atomic energy offsets per element: +Element 0: -4.58907306E-01 +Element 1: -7.49451852E+01 +Energy offsets are automatically subtracted from reference energies. +******************************************************************************* + +*** SETUP: ELECTROSTATICS ***************************************************** + +Atomic hardness file name format: nnp-data/hardness.%03zu.data +Atomic hardness for element H from file nnp-data/hardness.001.data: 1.25140142E+01 +Atomic hardness for element O from file nnp-data/hardness.008.data: 9.01762097E+00 + +Gaussian width of charge distribution per element: +Element 0: 5.85815056E-01 +Element 1: 1.37949997E+00 + +Ewald precision: 1.00000000E-06 + +Screening function information: +Inner radius : 4.80000000E+00 +Outer radius : 8.00000000E+00 +Transition region functional form: +x := (r - inner) / (outer - inner) +fs(x) := 1 - f(x) +CoreFunction::Type::COS (0): +f(x) := 1/2 * (cos(pi*x) + 1) +******************************************************************************* + +*** SETUP: CUTOFF FUNCTIONS *************************************************** + +Parameter alpha for inner cutoff: 0.000000 +Inner cutoff = Symmetry function cutoff * alpha +Equal cutoff function type for all symmetry functions: +CutoffFunction::CT_TANHU (2) +f(r) = tanh^3(1 - r/rc) +******************************************************************************* + +*** SETUP: SYMMETRY FUNCTIONS ************************************************* + +Abbreviations: +-------------- +ind .... Symmetry function index. +ec ..... Central atom element. +tp ..... Symmetry function type. +sbtp ... Symmetry function subtype (e.g. cutoff type). +e1 ..... Neighbor 1 element. +e2 ..... Neighbor 2 element. +eta .... Gaussian width eta. +rs/rl... Shift distance of Gaussian or left cutoff radius for polynomial. +angl.... Left cutoff angle for polynomial. +angr.... Right cutoff angle for polynomial. +la ..... Angle prefactor lambda. +zeta ... Angle term exponent zeta. +rc ..... Cutoff radius / right cutoff radius for polynomial. +a ...... Free parameter alpha (e.g. cutoff alpha). +ln ..... Line number in settings file. + +Short range atomic symmetry functions element H : +------------------------------------------------------------------------------------------------- + ind ec tp sbtp e1 e2 eta rs/rl rc angl angr la zeta a ln +------------------------------------------------------------------------------------------------- + 1 H 2 ct2 H 1.000E-03 0.000E+00 8.000E+00 0.00 59 + 2 H 2 ct2 O 1.000E-03 0.000E+00 8.000E+00 0.00 69 + 3 H 2 ct2 H 1.000E-02 0.000E+00 8.000E+00 0.00 60 + 4 H 2 ct2 O 1.000E-02 0.000E+00 8.000E+00 0.00 70 + 5 H 2 ct2 H 3.000E-02 0.000E+00 8.000E+00 0.00 61 + 6 H 2 ct2 O 3.000E-02 0.000E+00 8.000E+00 0.00 71 + 7 H 2 ct2 H 6.000E-02 0.000E+00 8.000E+00 0.00 62 + 8 H 2 ct2 O 6.000E-02 0.000E+00 8.000E+00 0.00 72 + 9 H 2 ct2 O 1.500E-01 9.000E-01 8.000E+00 0.00 73 + 10 H 2 ct2 H 1.500E-01 1.900E+00 8.000E+00 0.00 63 + 11 H 2 ct2 O 3.000E-01 9.000E-01 8.000E+00 0.00 74 + 12 H 2 ct2 H 3.000E-01 1.900E+00 8.000E+00 0.00 64 + 13 H 2 ct2 O 6.000E-01 9.000E-01 8.000E+00 0.00 75 + 14 H 2 ct2 H 6.000E-01 1.900E+00 8.000E+00 0.00 65 + 15 H 2 ct2 O 1.500E+00 9.000E-01 8.000E+00 0.00 76 + 16 H 2 ct2 H 1.500E+00 1.900E+00 8.000E+00 0.00 66 + 17 H 3 ct2 O O 1.000E-03 0.000E+00 8.000E+00 -1 4.0 0.00 123 + 18 H 3 ct2 O O 1.000E-03 0.000E+00 8.000E+00 1 4.0 0.00 122 + 19 H 3 ct2 H O 1.000E-02 0.000E+00 8.000E+00 -1 4.0 0.00 113 + 20 H 3 ct2 H O 1.000E-02 0.000E+00 8.000E+00 1 4.0 0.00 111 + 21 H 3 ct2 H O 3.000E-02 0.000E+00 8.000E+00 -1 1.0 0.00 108 + 22 H 3 ct2 O O 3.000E-02 0.000E+00 8.000E+00 -1 1.0 0.00 121 + 23 H 3 ct2 H O 3.000E-02 0.000E+00 8.000E+00 1 1.0 0.00 106 + 24 H 3 ct2 O O 3.000E-02 0.000E+00 8.000E+00 1 1.0 0.00 120 + 25 H 3 ct2 H O 7.000E-02 0.000E+00 8.000E+00 -1 1.0 0.00 103 + 26 H 3 ct2 H O 7.000E-02 0.000E+00 8.000E+00 1 1.0 0.00 101 + 27 H 3 ct2 H O 2.000E-01 0.000E+00 8.000E+00 1 1.0 0.00 98 +------------------------------------------------------------------------------------------------- +Short range atomic symmetry functions element O : +------------------------------------------------------------------------------------------------- + ind ec tp sbtp e1 e2 eta rs/rl rc angl angr la zeta a ln +------------------------------------------------------------------------------------------------- + 1 O 2 ct2 H 1.000E-03 0.000E+00 8.000E+00 0.00 78 + 2 O 2 ct2 O 1.000E-03 0.000E+00 8.000E+00 0.00 88 + 3 O 2 ct2 H 1.000E-02 0.000E+00 8.000E+00 0.00 79 + 4 O 2 ct2 O 1.000E-02 0.000E+00 8.000E+00 0.00 89 + 5 O 2 ct2 H 3.000E-02 0.000E+00 8.000E+00 0.00 80 + 6 O 2 ct2 O 3.000E-02 0.000E+00 8.000E+00 0.00 90 + 7 O 2 ct2 H 6.000E-02 0.000E+00 8.000E+00 0.00 81 + 8 O 2 ct2 O 6.000E-02 0.000E+00 8.000E+00 0.00 91 + 9 O 2 ct2 H 1.500E-01 9.000E-01 8.000E+00 0.00 82 + 10 O 2 ct2 O 1.500E-01 4.000E+00 8.000E+00 0.00 92 + 11 O 2 ct2 H 3.000E-01 9.000E-01 8.000E+00 0.00 83 + 12 O 2 ct2 O 3.000E-01 4.000E+00 8.000E+00 0.00 93 + 13 O 2 ct2 H 6.000E-01 9.000E-01 8.000E+00 0.00 84 + 14 O 2 ct2 O 6.000E-01 4.000E+00 8.000E+00 0.00 94 + 15 O 2 ct2 H 1.500E+00 9.000E-01 8.000E+00 0.00 85 + 16 O 2 ct2 O 1.500E+00 4.000E+00 8.000E+00 0.00 95 + 17 O 3 ct2 H O 1.000E-03 0.000E+00 8.000E+00 -1 4.0 0.00 118 + 18 O 3 ct2 H O 1.000E-03 0.000E+00 8.000E+00 1 4.0 0.00 117 + 19 O 3 ct2 H H 1.000E-02 0.000E+00 8.000E+00 -1 4.0 0.00 112 + 20 O 3 ct2 H H 1.000E-02 0.000E+00 8.000E+00 1 4.0 0.00 110 + 21 O 3 ct2 H H 3.000E-02 0.000E+00 8.000E+00 -1 1.0 0.00 107 + 22 O 3 ct2 H O 3.000E-02 0.000E+00 8.000E+00 -1 1.0 0.00 116 + 23 O 3 ct2 H H 3.000E-02 0.000E+00 8.000E+00 1 1.0 0.00 105 + 24 O 3 ct2 H O 3.000E-02 0.000E+00 8.000E+00 1 1.0 0.00 115 + 25 O 3 ct2 H H 7.000E-02 0.000E+00 8.000E+00 -1 1.0 0.00 102 + 26 O 3 ct2 H H 7.000E-02 0.000E+00 8.000E+00 1 1.0 0.00 100 +------------------------------------------------------------------------------------------------- +Minimum cutoff radius for element H: 8.000000 +Minimum cutoff radius for element O: 8.000000 +Maximum cutoff radius (global) : 8.000000 +******************************************************************************* + +*** SETUP: SYMMETRY FUNCTION MEMORY ******************************************* + +Symmetry function derivatives memory table for element H : +------------------------------------------------------------------------------- +Relevant symmetry functions for neighbors with element: +- H: 15 of 27 ( 55.6 ) +- O: 19 of 27 ( 70.4 ) +------------------------------------------------------------------------------- +Symmetry function derivatives memory table for element O : +------------------------------------------------------------------------------- +Relevant symmetry functions for neighbors with element: +- H: 18 of 26 ( 69.2 ) +- O: 12 of 26 ( 46.2 ) +------------------------------------------------------------------------------- +******************************************************************************* + +*** SETUP: SYMMETRY FUNCTION CACHE ******************************************** + +Element H: in total 4 caches, used 17.00 times on average. +Element O: in total 4 caches, used 15.00 times on average. +******************************************************************************* + +*** SETUP: SYMMETRY FUNCTION GROUPS ******************************************* + +Abbreviations: +-------------- +ind .... Symmetry function index. +ec ..... Central atom element. +tp ..... Symmetry function type. +sbtp ... Symmetry function subtype (e.g. cutoff type). +e1 ..... Neighbor 1 element. +e2 ..... Neighbor 2 element. +eta .... Gaussian width eta. +rs/rl... Shift distance of Gaussian or left cutoff radius for polynomial. +angl.... Left cutoff angle for polynomial. +angr.... Right cutoff angle for polynomial. +la ..... Angle prefactor lambda. +zeta ... Angle term exponent zeta. +rc ..... Cutoff radius / right cutoff radius for polynomial. +a ...... Free parameter alpha (e.g. cutoff alpha). +ln ..... Line number in settings file. +mi ..... Member index. +sfi .... Symmetry function index. +e ...... Recalculate exponential term. + +Short range atomic symmetry function groups element H : +---------------------------------------------------------------------------------------------------------- + ind ec tp sbtp e1 e2 eta rs/rl rc angl angr la zeta a ln mi sfi e +---------------------------------------------------------------------------------------------------------- + 1 H 2 ct2 H * * 8.000E+00 0.00 * * * + - - - - - 1.000E-03 0.000E+00 - - 59 1 1 + - - - - - 1.000E-02 0.000E+00 - - 60 2 3 + - - - - - 3.000E-02 0.000E+00 - - 61 3 5 + - - - - - 6.000E-02 0.000E+00 - - 62 4 7 + - - - - - 1.500E-01 1.900E+00 - - 63 5 10 + - - - - - 3.000E-01 1.900E+00 - - 64 6 12 + - - - - - 6.000E-01 1.900E+00 - - 65 7 14 + - - - - - 1.500E+00 1.900E+00 - - 66 8 16 + 2 H 2 ct2 O * * 8.000E+00 0.00 * * * + - - - - - 1.000E-03 0.000E+00 - - 69 1 2 + - - - - - 1.000E-02 0.000E+00 - - 70 2 4 + - - - - - 3.000E-02 0.000E+00 - - 71 3 6 + - - - - - 6.000E-02 0.000E+00 - - 72 4 8 + - - - - - 1.500E-01 9.000E-01 - - 73 5 9 + - - - - - 3.000E-01 9.000E-01 - - 74 6 11 + - - - - - 6.000E-01 9.000E-01 - - 75 7 13 + - - - - - 1.500E+00 9.000E-01 - - 76 8 15 + 3 H 3 ct2 H O * * 8.000E+00 * * 0.00 * * * * + - - - - - - 1.000E-02 0.000E+00 - -1 4.0 - 113 1 19 1 + - - - - - - 1.000E-02 0.000E+00 - 1 4.0 - 111 2 20 0 + - - - - - - 3.000E-02 0.000E+00 - -1 1.0 - 108 3 21 1 + - - - - - - 3.000E-02 0.000E+00 - 1 1.0 - 106 4 23 0 + - - - - - - 7.000E-02 0.000E+00 - -1 1.0 - 103 5 25 1 + - - - - - - 7.000E-02 0.000E+00 - 1 1.0 - 101 6 26 0 + - - - - - - 2.000E-01 0.000E+00 - 1 1.0 - 98 7 27 1 + 4 H 3 ct2 O O * * 8.000E+00 * * 0.00 * * * * + - - - - - - 1.000E-03 0.000E+00 - -1 4.0 - 123 1 17 1 + - - - - - - 1.000E-03 0.000E+00 - 1 4.0 - 122 2 18 0 + - - - - - - 3.000E-02 0.000E+00 - -1 1.0 - 121 3 22 1 + - - - - - - 3.000E-02 0.000E+00 - 1 1.0 - 120 4 24 0 +---------------------------------------------------------------------------------------------------------- +Short range atomic symmetry function groups element O : +---------------------------------------------------------------------------------------------------------- + ind ec tp sbtp e1 e2 eta rs/rl rc angl angr la zeta a ln mi sfi e +---------------------------------------------------------------------------------------------------------- + 1 O 2 ct2 H * * 8.000E+00 0.00 * * * + - - - - - 1.000E-03 0.000E+00 - - 78 1 1 + - - - - - 1.000E-02 0.000E+00 - - 79 2 3 + - - - - - 3.000E-02 0.000E+00 - - 80 3 5 + - - - - - 6.000E-02 0.000E+00 - - 81 4 7 + - - - - - 1.500E-01 9.000E-01 - - 82 5 9 + - - - - - 3.000E-01 9.000E-01 - - 83 6 11 + - - - - - 6.000E-01 9.000E-01 - - 84 7 13 + - - - - - 1.500E+00 9.000E-01 - - 85 8 15 + 2 O 2 ct2 O * * 8.000E+00 0.00 * * * + - - - - - 1.000E-03 0.000E+00 - - 88 1 2 + - - - - - 1.000E-02 0.000E+00 - - 89 2 4 + - - - - - 3.000E-02 0.000E+00 - - 90 3 6 + - - - - - 6.000E-02 0.000E+00 - - 91 4 8 + - - - - - 1.500E-01 4.000E+00 - - 92 5 10 + - - - - - 3.000E-01 4.000E+00 - - 93 6 12 + - - - - - 6.000E-01 4.000E+00 - - 94 7 14 + - - - - - 1.500E+00 4.000E+00 - - 95 8 16 + 3 O 3 ct2 H H * * 8.000E+00 * * 0.00 * * * * + - - - - - - 1.000E-02 0.000E+00 - -1 4.0 - 112 1 19 1 + - - - - - - 1.000E-02 0.000E+00 - 1 4.0 - 110 2 20 0 + - - - - - - 3.000E-02 0.000E+00 - -1 1.0 - 107 3 21 1 + - - - - - - 3.000E-02 0.000E+00 - 1 1.0 - 105 4 23 0 + - - - - - - 7.000E-02 0.000E+00 - -1 1.0 - 102 5 25 1 + - - - - - - 7.000E-02 0.000E+00 - 1 1.0 - 100 6 26 0 + 4 O 3 ct2 H O * * 8.000E+00 * * 0.00 * * * * + - - - - - - 1.000E-03 0.000E+00 - -1 4.0 - 118 1 17 1 + - - - - - - 1.000E-03 0.000E+00 - 1 4.0 - 117 2 18 0 + - - - - - - 3.000E-02 0.000E+00 - -1 1.0 - 116 3 22 1 + - - - - - - 3.000E-02 0.000E+00 - 1 1.0 - 115 4 24 0 +---------------------------------------------------------------------------------------------------------- +******************************************************************************* + +*** SETUP: NEURAL NETWORKS **************************************************** + +Normalize neurons (all elements): 0 +------------------------------------------------------------------------------- +Atomic electronegativity NN for element H : +Number of weights : 645 +Number of biases : 31 +Number of connections: 676 +Architecture 27 15 15 1 +------------------------------------------------------------------------------- + 1 G t t l + 2 G t t + 3 G t t + 4 G t t + 5 G t t + 6 G t t + 7 G t t + 8 G t t + 9 G t t + 10 G t t + 11 G t t + 12 G t t + 13 G t t + 14 G t t + 15 G t t + 16 G + 17 G + 18 G + 19 G + 20 G + 21 G + 22 G + 23 G + 24 G + 25 G + 26 G + 27 G +------------------------------------------------------------------------------- +Atomic electronegativity NN for element O : +Number of weights : 630 +Number of biases : 31 +Number of connections: 661 +Architecture 26 15 15 1 +------------------------------------------------------------------------------- + 1 G t t l + 2 G t t + 3 G t t + 4 G t t + 5 G t t + 6 G t t + 7 G t t + 8 G t t + 9 G t t + 10 G t t + 11 G t t + 12 G t t + 13 G t t + 14 G t t + 15 G t t + 16 G + 17 G + 18 G + 19 G + 20 G + 21 G + 22 G + 23 G + 24 G + 25 G + 26 G +------------------------------------------------------------------------------- +Atomic short range NN for element H : +Number of weights : 660 +Number of biases : 31 +Number of connections: 691 +Architecture 28 15 15 1 +------------------------------------------------------------------------------- + 1 G t t l + 2 G t t + 3 G t t + 4 G t t + 5 G t t + 6 G t t + 7 G t t + 8 G t t + 9 G t t + 10 G t t + 11 G t t + 12 G t t + 13 G t t + 14 G t t + 15 G t t + 16 G + 17 G + 18 G + 19 G + 20 G + 21 G + 22 G + 23 G + 24 G + 25 G + 26 G + 27 G + 28 G +------------------------------------------------------------------------------- +Atomic short range NN for element O : +Number of weights : 645 +Number of biases : 31 +Number of connections: 676 +Architecture 27 15 15 1 +------------------------------------------------------------------------------- + 1 G t t l + 2 G t t + 3 G t t + 4 G t t + 5 G t t + 6 G t t + 7 G t t + 8 G t t + 9 G t t + 10 G t t + 11 G t t + 12 G t t + 13 G t t + 14 G t t + 15 G t t + 16 G + 17 G + 18 G + 19 G + 20 G + 21 G + 22 G + 23 G + 24 G + 25 G + 26 G + 27 G +------------------------------------------------------------------------------- +******************************************************************************* + +*** SETUP: SYMMETRY FUNCTION SCALING ****************************************** + +Equal scaling type for all symmetry functions: +Scaling type::ST_SCALECENTER (3) +Gs = Smin + (Smax - Smin) * (G - Gmean) / (Gmax - Gmin) +WARNING: Keyword "scale_min_short" not found. + Default value for Smin = 0.0. +WARNING: Keyword "scale_max_short" not found. + Default value for Smax = 1.0. +Smin = 0.000000 +Smax = 1.000000 +Symmetry function scaling statistics from file: nnp-data/scaling.data +------------------------------------------------------------------------------- + +Abbreviations: +-------------- +ind ..... Symmetry function index. +min ..... Minimum symmetry function value. +max ..... Maximum symmetry function value. +mean .... Mean symmetry function value. +sigma ... Standard deviation of symmetry function values. +sf ...... Scaling factor for derivatives. +Smin .... Desired minimum scaled symmetry function value. +Smax .... Desired maximum scaled symmetry function value. +t ....... Scaling type. + +Scaling data for symmetry functions element H : +------------------------------------------------------------------------------- + ind min max mean sigma sf Smin Smax t +------------------------------------------------------------------------------- + 1 3.33E-01 8.02E-01 5.29E-01 0.00E+00 2.13E+00 0.00 1.00 3 + 2 3.02E-01 5.60E-01 4.45E-01 0.00E+00 3.89E+00 0.00 1.00 3 + 3 2.79E-01 6.89E-01 4.47E-01 0.00E+00 2.44E+00 0.00 1.00 3 + 4 2.82E-01 5.01E-01 4.06E-01 0.00E+00 4.57E+00 0.00 1.00 3 + 5 1.85E-01 5.01E-01 3.16E-01 0.00E+00 3.16E+00 0.00 1.00 3 + 6 2.47E-01 4.12E-01 3.40E-01 0.00E+00 6.06E+00 0.00 1.00 3 + 7 1.08E-01 3.22E-01 1.97E-01 0.00E+00 4.69E+00 0.00 1.00 3 + 8 2.07E-01 3.33E-01 2.75E-01 0.00E+00 7.91E+00 0.00 1.00 3 + 9 1.92E-01 3.37E-01 2.69E-01 0.00E+00 6.89E+00 0.00 1.00 3 + 10 1.38E-01 4.39E-01 2.58E-01 0.00E+00 3.32E+00 0.00 1.00 3 + 11 1.23E-01 2.64E-01 2.11E-01 0.00E+00 7.08E+00 0.00 1.00 3 + 12 7.90E-02 3.24E-01 1.65E-01 0.00E+00 4.08E+00 0.00 1.00 3 + 13 6.03E-02 2.24E-01 1.49E-01 0.00E+00 6.11E+00 0.00 1.00 3 + 14 2.79E-02 2.04E-01 9.19E-02 0.00E+00 5.67E+00 0.00 1.00 3 + 15 8.30E-03 1.47E-01 6.13E-02 0.00E+00 7.20E+00 0.00 1.00 3 + 16 2.35E-03 1.05E-01 2.86E-02 0.00E+00 9.72E+00 0.00 1.00 3 + 17 3.01E-06 5.58E-03 1.55E-03 0.00E+00 1.79E+02 0.00 1.00 3 + 18 1.99E-05 5.24E-04 2.16E-04 0.00E+00 1.98E+03 0.00 1.00 3 + 19 1.49E-05 3.70E-03 6.87E-04 0.00E+00 2.71E+02 0.00 1.00 3 + 20 1.42E-02 3.38E-02 2.22E-02 0.00E+00 5.10E+01 0.00 1.00 3 + 21 9.23E-04 6.11E-03 2.65E-03 0.00E+00 1.93E+02 0.00 1.00 3 + 22 7.17E-06 2.12E-03 5.29E-04 0.00E+00 4.73E+02 0.00 1.00 3 + 23 1.19E-02 2.92E-02 1.88E-02 0.00E+00 5.78E+01 0.00 1.00 3 + 24 7.56E-06 3.78E-04 1.04E-04 0.00E+00 2.70E+03 0.00 1.00 3 + 25 3.24E-04 2.42E-03 1.01E-03 0.00E+00 4.78E+02 0.00 1.00 3 + 26 4.38E-03 1.39E-02 8.12E-03 0.00E+00 1.05E+02 0.00 1.00 3 + 27 2.47E-04 2.44E-03 8.54E-04 0.00E+00 4.55E+02 0.00 1.00 3 +------------------------------------------------------------------------------- +Scaling data for symmetry functions element O : +------------------------------------------------------------------------------- + ind min max mean sigma sf Smin Smax t +------------------------------------------------------------------------------- + 1 6.94E-01 1.10E+00 8.90E-01 0.00E+00 2.48E+00 0.00 1.00 3 + 2 5.45E-02 2.05E-01 1.28E-01 0.00E+00 6.66E+00 0.00 1.00 3 + 3 6.41E-01 9.93E-01 8.12E-01 0.00E+00 2.84E+00 0.00 1.00 3 + 4 3.89E-02 1.58E-01 9.77E-02 0.00E+00 8.37E+00 0.00 1.00 3 + 5 5.52E-01 8.21E-01 6.81E-01 0.00E+00 3.72E+00 0.00 1.00 3 + 6 1.85E-02 9.30E-02 5.38E-02 0.00E+00 1.34E+01 0.00 1.00 3 + 7 4.57E-01 6.67E-01 5.50E-01 0.00E+00 4.76E+00 0.00 1.00 3 + 8 6.11E-03 4.23E-02 2.24E-02 0.00E+00 2.77E+01 0.00 1.00 3 + 9 4.37E-01 6.65E-01 5.38E-01 0.00E+00 4.38E+00 0.00 1.00 3 + 10 2.91E-02 1.67E-01 9.41E-02 0.00E+00 7.25E+00 0.00 1.00 3 + 11 3.21E-01 5.14E-01 4.22E-01 0.00E+00 5.18E+00 0.00 1.00 3 + 12 1.54E-02 1.37E-01 6.98E-02 0.00E+00 8.21E+00 0.00 1.00 3 + 13 1.97E-01 4.09E-01 2.98E-01 0.00E+00 4.72E+00 0.00 1.00 3 + 14 4.54E-03 1.00E-01 4.13E-02 0.00E+00 1.04E+01 0.00 1.00 3 + 15 5.00E-02 2.46E-01 1.23E-01 0.00E+00 5.09E+00 0.00 1.00 3 + 16 1.29E-04 4.20E-02 1.14E-02 0.00E+00 2.39E+01 0.00 1.00 3 + 17 9.81E-06 4.48E-04 1.70E-04 0.00E+00 2.28E+03 0.00 1.00 3 + 18 1.93E-03 1.78E-02 8.60E-03 0.00E+00 6.32E+01 0.00 1.00 3 + 19 2.33E-03 1.04E-02 5.88E-03 0.00E+00 1.23E+02 0.00 1.00 3 + 20 9.56E-04 1.06E-02 3.17E-03 0.00E+00 1.04E+02 0.00 1.00 3 + 21 7.04E-03 2.24E-02 1.29E-02 0.00E+00 6.51E+01 0.00 1.00 3 + 22 1.89E-05 4.71E-04 1.54E-04 0.00E+00 2.21E+03 0.00 1.00 3 + 23 4.52E-03 1.56E-02 8.55E-03 0.00E+00 9.02E+01 0.00 1.00 3 + 24 3.79E-04 5.67E-03 2.38E-03 0.00E+00 1.89E+02 0.00 1.00 3 + 25 2.69E-03 9.40E-03 5.67E-03 0.00E+00 1.49E+02 0.00 1.00 3 + 26 1.50E-03 6.70E-03 3.47E-03 0.00E+00 1.93E+02 0.00 1.00 3 +------------------------------------------------------------------------------- +******************************************************************************* + +*** SETUP: SYMMETRY FUNCTION STATISTICS *************************************** + +Equal symmetry function statistics for all elements. +Collect min/max/mean/sigma : 0 +Collect extrapolation warnings : 1 +Write extrapolation warnings immediately to stderr: 0 +Halt on any extrapolation warning : 0 +******************************************************************************* + +*** SETUP: NEURAL NETWORK WEIGHTS ********************************************* + +Electronegativity weight file name format: nnp-data/weightse.%03zu.data +Setting weights for element H from file: nnp-data/weightse.001.data +Setting weights for element O from file: nnp-data/weightse.008.data +Short range weight file name format: nnp-data/weights.%03zu.data +Setting weights for element H from file: nnp-data/weights.001.data +Setting weights for element O from file: nnp-data/weights.008.data +******************************************************************************* + +*** SETUP: LAMMPS INTERFACE *************************************************** + +Individual extrapolation warnings will not be shown. +Extrapolation warning summary will be shown every 10 timesteps. +The simulation will be stopped when 1000000 extrapolation warnings are exceeded. +Extrapolation warnings are accumulated over all time steps. +------------------------------------------------------------------------------- +CAUTION: If the LAMMPS unit system differs from the one used + during NN training, appropriate conversion factors + must be provided (see keywords cflength and cfenergy). + +Length unit conversion factor: 1.8897261327999999E+00 +Energy unit conversion factor: 3.6749325399999998E-02 + +Checking consistency of cutoff radii (in LAMMPS units): +LAMMPS Cutoff (via pair_coeff) : 8.010E+00 +Maximum symmetry function cutoff: 4.233E+00 +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +WARNING: Potential length units mismatch! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +------------------------------------------------------------------------------- +Element mapping string from LAMMPS to n2p2: "1:H,2:O" + +CAUTION: Please ensure that this mapping between LAMMPS + atom types and NNP elements is consistent: + +--------------------------- +LAMMPS type | NNP element +--------------------------- + 1 <-> H ( 1) + 2 <-> O ( 8) +--------------------------- + +NNP setup for LAMMPS completed. +******************************************************************************* +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8.01 + ghost atom cutoff = 8.01 + binsize = 4.005, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair nnp, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) fix nnp, perpetual + attributes: full, newton off, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard +Atom 0 ( O) chi: 1.32744350E+00 +Atom 1 ( H) chi: -2.34154430E+00 +Atom 2 ( H) chi: -2.47544439E+00 +Atom 3 ( O) chi: 1.37054573E+00 +Atom 4 ( H) chi: -2.38041261E+00 +Atom 5 ( H) chi: -2.68788187E+00 +Atom 6 ( O) chi: 7.83265412E-01 +Atom 7 ( H) chi: -2.39782316E+00 +Atom 8 ( H) chi: -2.10666442E+00 +Atom 9 ( O) chi: 1.37651319E+00 +Atom 10 ( H) chi: -2.82342306E+00 +Atom 11 ( H) chi: -2.45968247E+00 +Atom 12 ( O) chi: 1.57788880E+00 +Atom 13 ( H) chi: -2.63492101E+00 +Atom 14 ( H) chi: -2.35496629E+00 +Atom 15 ( O) chi: 1.83844024E+00 +Atom 16 ( H) chi: -2.55933146E+00 +Atom 17 ( H) chi: -2.53238022E+00 +Atom 18 ( O) chi: 1.77039513E+00 +Atom 19 ( H) chi: -2.49117519E+00 +Atom 20 ( H) chi: -2.42597796E+00 +Atom 21 ( O) chi: 1.49996979E+00 +Atom 22 ( H) chi: -2.70470146E+00 +Atom 23 ( H) chi: -2.60024499E+00 +Atom 24 ( O) chi: 1.52430839E+00 +Atom 25 ( H) chi: -2.53497556E+00 +Atom 26 ( H) chi: -2.27618087E+00 +Atom 27 ( O) chi: 1.99229517E+00 +Atom 28 ( H) chi: -2.52750267E+00 +Atom 29 ( H) chi: -2.69086858E+00 +Atom 30 ( O) chi: 1.63498189E+00 +Atom 31 ( H) chi: -2.44051600E+00 +Atom 32 ( H) chi: -2.57291983E+00 +Atom 33 ( O) chi: 1.15902315E+00 +Atom 34 ( H) chi: -2.79320027E+00 +Atom 35 ( H) chi: -2.85239673E+00 +Atom 36 ( O) chi: 1.73691753E+00 +Atom 37 ( H) chi: -2.59356329E+00 +Atom 38 ( H) chi: -2.66531701E+00 +Atom 39 ( O) chi: 1.66822440E+00 +Atom 40 ( H) chi: -2.28076067E+00 +Atom 41 ( H) chi: -2.58138799E+00 +Atom 42 ( O) chi: 1.36577003E+00 +Atom 43 ( H) chi: -2.09380089E+00 +Atom 44 ( H) chi: -2.80293938E+00 +Atom 45 ( O) chi: 1.24256450E+00 +Atom 46 ( H) chi: -2.48110746E+00 +Atom 47 ( H) chi: -2.23923531E+00 +Atom 48 ( O) chi: 1.45168712E+00 +Atom 49 ( H) chi: -2.28442707E+00 +Atom 50 ( H) chi: -2.70441738E+00 +Atom 51 ( O) chi: 1.17996546E+00 +Atom 52 ( H) chi: -2.28543051E+00 +Atom 53 ( H) chi: -2.24494421E+00 +Atom 54 ( O) chi: 1.52312032E+00 +Atom 55 ( H) chi: -1.62800140E+00 +Atom 56 ( H) chi: -2.67816817E+00 +Atom 57 ( O) chi: 1.81049726E+00 +Atom 58 ( H) chi: -2.66962572E+00 +Atom 59 ( H) chi: -2.60151640E+00 +Atom 60 ( O) chi: 1.83655501E+00 +Atom 61 ( H) chi: -2.57983061E+00 +Atom 62 ( H) chi: -2.67347795E+00 +Atom 63 ( O) chi: 1.22388362E+00 +Atom 64 ( H) chi: -2.52125112E+00 +Atom 65 ( H) chi: -2.62908685E+00 +Atom 66 ( O) chi: 1.62044249E+00 +Atom 67 ( H) chi: -2.54439906E+00 +Atom 68 ( H) chi: -2.61889185E+00 +Atom 69 ( O) chi: 1.44135771E+00 +Atom 70 ( H) chi: -2.76799645E+00 +Atom 71 ( H) chi: -2.72812341E+00 +Atom 72 ( O) chi: 1.06057300E+00 +Atom 73 ( H) chi: -2.58593549E+00 +Atom 74 ( H) chi: -2.66855962E+00 +Atom 75 ( O) chi: 1.03873264E+00 +Atom 76 ( H) chi: -2.35153158E+00 +Atom 77 ( H) chi: -2.41127796E+00 +Atom 78 ( O) chi: 1.43790473E+00 +Atom 79 ( H) chi: -2.58881450E+00 +Atom 80 ( H) chi: -2.57083773E+00 +Atom 81 ( O) chi: 1.44830800E+00 +Atom 82 ( H) chi: -2.25093383E+00 +Atom 83 ( H) chi: -2.63552078E+00 +Atom 84 ( O) chi: 1.56517723E+00 +Atom 85 ( H) chi: -2.31676584E+00 +Atom 86 ( H) chi: -2.75408485E+00 +Atom 87 ( O) chi: 1.43166972E+00 +Atom 88 ( H) chi: -2.50098594E+00 +Atom 89 ( H) chi: -2.04761468E+00 +Atom 90 ( O) chi: 1.11663179E+00 +Atom 91 ( H) chi: -2.57072029E+00 +Atom 92 ( H) chi: -2.57169583E+00 +Atom 93 ( O) chi: 8.98411176E-01 +Atom 94 ( H) chi: -2.48626581E+00 +Atom 95 ( H) chi: -2.87106601E+00 +Atom 96 ( O) chi: 1.71115290E+00 +Atom 97 ( H) chi: -2.82570312E+00 +Atom 98 ( H) chi: -2.29977513E+00 +Atom 99 ( O) chi: 1.34376056E+00 +Atom 100 ( H) chi: -2.45181357E+00 +Atom 101 ( H) chi: -2.63918328E+00 +Atom 102 ( O) chi: 1.24628458E+00 +Atom 103 ( H) chi: -2.76876738E+00 +Atom 104 ( H) chi: -2.31260960E+00 +Atom 105 ( O) chi: 1.55170688E+00 +Atom 106 ( H) chi: -2.64019765E+00 +Atom 107 ( H) chi: -2.60127303E+00 +Atom 108 ( O) chi: 1.42217709E+00 +Atom 109 ( H) chi: -2.62962503E+00 +Atom 110 ( H) chi: -2.48878831E+00 +Atom 111 ( O) chi: 1.85764037E+00 +Atom 112 ( H) chi: -2.54250015E+00 +Atom 113 ( H) chi: -2.73154287E+00 +Atom 114 ( O) chi: 1.39854181E+00 +Atom 115 ( H) chi: -2.35124535E+00 +Atom 116 ( H) chi: -2.65203496E+00 +Atom 117 ( O) chi: 5.91677981E-01 +Atom 118 ( H) chi: -2.35744666E+00 +Atom 119 ( H) chi: -1.83556477E+00 +Atom 120 ( O) chi: 1.76539151E+00 +Atom 121 ( H) chi: -2.45013524E+00 +Atom 122 ( H) chi: -2.39960049E+00 +Atom 123 ( O) chi: 1.39743705E+00 +Atom 124 ( H) chi: -2.65928967E+00 +Atom 125 ( H) chi: -2.76473685E+00 +Atom 126 ( O) chi: 8.64268127E-01 +Atom 127 ( H) chi: -2.29272308E+00 +Atom 128 ( H) chi: -2.54823880E+00 +Atom 129 ( O) chi: 1.50911825E+00 +Atom 130 ( H) chi: -2.29827355E+00 +Atom 131 ( H) chi: -2.54767822E+00 +Atom 132 ( O) chi: 1.30165556E+00 +Atom 133 ( H) chi: -2.78269307E+00 +Atom 134 ( H) chi: -2.36302368E+00 +Atom 135 ( O) chi: 1.00898811E+00 +Atom 136 ( H) chi: -2.81691626E+00 +Atom 137 ( H) chi: -2.41438622E+00 +Atom 138 ( O) chi: 1.62358869E+00 +Atom 139 ( H) chi: -2.16263553E+00 +Atom 140 ( H) chi: -2.69933392E+00 +Atom 141 ( O) chi: 1.37323082E+00 +Atom 142 ( H) chi: -2.42106810E+00 +Atom 143 ( H) chi: -2.37214375E+00 +Atom 144 ( O) chi: 1.48317723E+00 +Atom 145 ( H) chi: -2.31835571E+00 +Atom 146 ( H) chi: -2.26282990E+00 +Atom 147 ( O) chi: 1.43036242E+00 +Atom 148 ( H) chi: -2.69603208E+00 +Atom 149 ( H) chi: -2.32186308E+00 +Atom 150 ( O) chi: 1.01916117E+00 +Atom 151 ( H) chi: -2.79824562E+00 +Atom 152 ( H) chi: -2.92134805E+00 +Atom 153 ( O) chi: 1.25527057E+00 +Atom 154 ( H) chi: -2.41015064E+00 +Atom 155 ( H) chi: -2.69773128E+00 +Atom 156 ( O) chi: 1.31441748E+00 +Atom 157 ( H) chi: -2.69099699E+00 +Atom 158 ( H) chi: -2.74433916E+00 +Atom 159 ( O) chi: 1.34746909E+00 +Atom 160 ( H) chi: -2.40114562E+00 +Atom 161 ( H) chi: -2.63583669E+00 +Atom 162 ( O) chi: 1.85309618E+00 +Atom 163 ( H) chi: -2.03462403E+00 +Atom 164 ( H) chi: -2.51914645E+00 +Atom 165 ( O) chi: 9.32046162E-01 +Atom 166 ( H) chi: -2.68941941E+00 +Atom 167 ( H) chi: -2.32595327E+00 +Atom 168 ( O) chi: 1.49683279E+00 +Atom 169 ( H) chi: -2.28863018E+00 +Atom 170 ( H) chi: -2.73102596E+00 +Atom 171 ( O) chi: 1.64115592E+00 +Atom 172 ( H) chi: -2.75068731E+00 +Atom 173 ( H) chi: -2.28263445E+00 +Atom 174 ( O) chi: 1.76189743E+00 +Atom 175 ( H) chi: -2.21728393E+00 +Atom 176 ( H) chi: -2.22926686E+00 +Atom 177 ( O) chi: 1.15379861E+00 +Atom 178 ( H) chi: -2.93455851E+00 +Atom 179 ( H) chi: -2.68103644E+00 +Atom 180 ( O) chi: 1.85048698E+00 +Atom 181 ( H) chi: -2.59804022E+00 +Atom 182 ( H) chi: -2.43128805E+00 +Atom 183 ( O) chi: 1.70376019E+00 +Atom 184 ( H) chi: -2.61249104E+00 +Atom 185 ( H) chi: -2.51564986E+00 +Atom 186 ( O) chi: 1.06675874E+00 +Atom 187 ( H) chi: -2.95999867E+00 +Atom 188 ( H) chi: -2.78307501E+00 +Atom 189 ( O) chi: 1.14027052E+00 +Atom 190 ( H) chi: -2.50685368E+00 +Atom 191 ( H) chi: -2.53012096E+00 +Atom 192 ( O) chi: 1.26093778E+00 +Atom 193 ( H) chi: -2.61117206E+00 +Atom 194 ( H) chi: -2.48874199E+00 +Atom 195 ( O) chi: 1.47996794E+00 +Atom 196 ( H) chi: -2.65961548E+00 +Atom 197 ( H) chi: -2.47502721E+00 +Atom 198 ( O) chi: 1.04061268E+00 +Atom 199 ( H) chi: -2.44248781E+00 +Atom 200 ( H) chi: -2.72608824E+00 +Atom 201 ( O) chi: 1.35379866E+00 +Atom 202 ( H) chi: -2.54881545E+00 +Atom 203 ( H) chi: -2.64787318E+00 +Atom 204 ( O) chi: 8.62888425E-01 +Atom 205 ( H) chi: -2.47996066E+00 +Atom 206 ( H) chi: -2.42308589E+00 +Atom 207 ( O) chi: 1.56703529E+00 +Atom 208 ( H) chi: -2.37064548E+00 +Atom 209 ( H) chi: -2.53747029E+00 +Atom 210 ( O) chi: 1.29731775E+00 +Atom 211 ( H) chi: -2.53273201E+00 +Atom 212 ( H) chi: -2.66563240E+00 +Atom 213 ( O) chi: 1.04047238E+00 +Atom 214 ( H) chi: -2.32675127E+00 +Atom 215 ( H) chi: -2.69157033E+00 +Atom 216 ( O) chi: 1.74623317E+00 +Atom 217 ( H) chi: -2.30840928E+00 +Atom 218 ( H) chi: -2.51086107E+00 +Atom 219 ( O) chi: 1.74647008E+00 +Atom 220 ( H) chi: -2.43687830E+00 +Atom 221 ( H) chi: -2.58793022E+00 +Atom 222 ( O) chi: 1.35836969E+00 +Atom 223 ( H) chi: -2.15695767E+00 +Atom 224 ( H) chi: -2.81633633E+00 +Atom 225 ( O) chi: 1.69869523E+00 +Atom 226 ( H) chi: -2.33656834E+00 +Atom 227 ( H) chi: -2.32074904E+00 +Atom 228 ( O) chi: 1.36270241E+00 +Atom 229 ( H) chi: -2.63599457E+00 +Atom 230 ( H) chi: -2.77409068E+00 +Atom 231 ( O) chi: 1.71436550E+00 +Atom 232 ( H) chi: -2.43756528E+00 +Atom 233 ( H) chi: -2.66602886E+00 +Atom 234 ( O) chi: 1.83071413E+00 +Atom 235 ( H) chi: -2.13660231E+00 +Atom 236 ( H) chi: -2.32732203E+00 +Atom 237 ( O) chi: 1.65032252E+00 +Atom 238 ( H) chi: -2.49156891E+00 +Atom 239 ( H) chi: -2.51383084E+00 +Atom 240 ( O) chi: 1.34923990E+00 +Atom 241 ( H) chi: -2.34514235E+00 +Atom 242 ( H) chi: -2.30908548E+00 +Atom 243 ( O) chi: 9.71807036E-01 +Atom 244 ( H) chi: -2.63739634E+00 +Atom 245 ( H) chi: -2.25171754E+00 +Atom 246 ( O) chi: 9.61500491E-01 +Atom 247 ( H) chi: -2.19820009E+00 +Atom 248 ( H) chi: -2.66095276E+00 +Atom 249 ( O) chi: 1.52774773E+00 +Atom 250 ( H) chi: -2.49471454E+00 +Atom 251 ( H) chi: -2.41863043E+00 +Atom 252 ( O) chi: 1.51195072E+00 +Atom 253 ( H) chi: -2.26908836E+00 +Atom 254 ( H) chi: -2.73387850E+00 +Atom 255 ( O) chi: 9.25685456E-01 +Atom 256 ( H) chi: -2.26610614E+00 +Atom 257 ( H) chi: -2.66276546E+00 +Atom 258 ( O) chi: 1.47489274E+00 +Atom 259 ( H) chi: -2.49984788E+00 +Atom 260 ( H) chi: -2.61888462E+00 +Atom 261 ( O) chi: 1.54874275E+00 +Atom 262 ( H) chi: -2.17919514E+00 +Atom 263 ( H) chi: -2.73896597E+00 +Atom 264 ( O) chi: 1.78661459E+00 +Atom 265 ( H) chi: -2.42222421E+00 +Atom 266 ( H) chi: -2.45433821E+00 +Atom 267 ( O) chi: 1.57713448E+00 +Atom 268 ( H) chi: -2.53208105E+00 +Atom 269 ( H) chi: -2.58106326E+00 +Atom 270 ( O) chi: 1.47465849E+00 +Atom 271 ( H) chi: -2.49771269E+00 +Atom 272 ( H) chi: -2.29259544E+00 +Atom 273 ( O) chi: 1.50296735E+00 +Atom 274 ( H) chi: -2.53179862E+00 +Atom 275 ( H) chi: -2.37418080E+00 +Atom 276 ( O) chi: 9.08766310E-01 +Atom 277 ( H) chi: -2.76948356E+00 +Atom 278 ( H) chi: -2.62560593E+00 +Atom 279 ( O) chi: 1.81907961E+00 +Atom 280 ( H) chi: -2.08086150E+00 +Atom 281 ( H) chi: -2.45480127E+00 +Atom 282 ( O) chi: 9.01561897E-01 +Atom 283 ( H) chi: -2.70333859E+00 +Atom 284 ( H) chi: -2.68898661E+00 +Atom 285 ( O) chi: 1.71895159E+00 +Atom 286 ( H) chi: -2.51419705E+00 +Atom 287 ( H) chi: -2.25917995E+00 +Atom 288 ( O) chi: 1.55816314E+00 +Atom 289 ( H) chi: -2.67303716E+00 +Atom 290 ( H) chi: -2.67079070E+00 +Atom 291 ( O) chi: 1.54543252E+00 +Atom 292 ( H) chi: -1.99990695E+00 +Atom 293 ( H) chi: -2.30012734E+00 +Atom 294 ( O) chi: 1.48755312E+00 +Atom 295 ( H) chi: -2.44240340E+00 +Atom 296 ( H) chi: -2.77139163E+00 +Atom 297 ( O) chi: 1.41639868E+00 +Atom 298 ( H) chi: -2.42909665E+00 +Atom 299 ( H) chi: -2.52285496E+00 +Atom 300 ( O) chi: 1.26617131E+00 +Atom 301 ( H) chi: -2.34377333E+00 +Atom 302 ( H) chi: -2.05952071E+00 +Atom 303 ( O) chi: 1.02860655E+00 +Atom 304 ( H) chi: -2.31694496E+00 +Atom 305 ( H) chi: -2.19784708E+00 +Atom 306 ( O) chi: 1.63326828E+00 +Atom 307 ( H) chi: -2.44769277E+00 +Atom 308 ( H) chi: -2.19998762E+00 +Atom 309 ( O) chi: 9.39732871E-01 +Atom 310 ( H) chi: -2.85674015E+00 +Atom 311 ( H) chi: -2.44458714E+00 +Atom 312 ( O) chi: 1.00790220E+00 +Atom 313 ( H) chi: -2.37474232E+00 +Atom 314 ( H) chi: -2.58572049E+00 +Atom 315 ( O) chi: 1.45787992E+00 +Atom 316 ( H) chi: -2.30834552E+00 +Atom 317 ( H) chi: -2.31734960E+00 +Atom 318 ( O) chi: 1.88761981E+00 +Atom 319 ( H) chi: -2.49363696E+00 +Atom 320 ( H) chi: -2.34540419E+00 +Atom 321 ( O) chi: 1.61223057E+00 +Atom 322 ( H) chi: -2.50737308E+00 +Atom 323 ( H) chi: -2.31589646E+00 +Atom 324 ( O) chi: 1.34427343E+00 +Atom 325 ( H) chi: -2.66629645E+00 +Atom 326 ( H) chi: -2.42422974E+00 +Atom 327 ( O) chi: 1.14431967E+00 +Atom 328 ( H) chi: -2.57947461E+00 +Atom 329 ( H) chi: -2.39142387E+00 +Atom 330 ( O) chi: 1.53000095E+00 +Atom 331 ( H) chi: -2.80070866E+00 +Atom 332 ( H) chi: -2.35334825E+00 +Atom 333 ( O) chi: 1.28593937E+00 +Atom 334 ( H) chi: -2.28513315E+00 +Atom 335 ( H) chi: -2.71057228E+00 +Atom 336 ( O) chi: 1.46270067E+00 +Atom 337 ( H) chi: -2.54851169E+00 +Atom 338 ( H) chi: -2.72833209E+00 +Atom 339 ( O) chi: 1.14842983E+00 +Atom 340 ( H) chi: -2.17243127E+00 +Atom 341 ( H) chi: -2.79630829E+00 +Atom 342 ( O) chi: 1.25696850E+00 +Atom 343 ( H) chi: -2.36453780E+00 +Atom 344 ( H) chi: -2.32308865E+00 +Atom 345 ( O) chi: 1.60020280E+00 +Atom 346 ( H) chi: -2.40460304E+00 +Atom 347 ( H) chi: -2.40578276E+00 +Atom 348 ( O) chi: 1.32854320E+00 +Atom 349 ( H) chi: -2.58534785E+00 +Atom 350 ( H) chi: -2.80772433E+00 +Atom 351 ( O) chi: 1.12976453E+00 +Atom 352 ( H) chi: -2.71083530E+00 +Atom 353 ( H) chi: -2.21643628E+00 +Atom 354 ( O) chi: 1.48643897E+00 +Atom 355 ( H) chi: -2.41419508E+00 +Atom 356 ( H) chi: -2.05483676E+00 +Atom 357 ( O) chi: 1.36000602E+00 +Atom 358 ( H) chi: -2.46263590E+00 +Atom 359 ( H) chi: -2.31070553E+00 +Atom 360 ( O) chi: 1.53276022E+00 +Atom 361 ( H) chi: -2.52636862E+00 +Atom 362 ( H) chi: -2.54304526E+00 +Atom 363 ( O) chi: 1.86236501E+00 +Atom 364 ( H) chi: -2.51686843E+00 +Atom 365 ( H) chi: -2.41942470E+00 +Atom 366 ( O) chi: 1.43399182E+00 +Atom 367 ( H) chi: -2.68806868E+00 +Atom 368 ( H) chi: -2.30073226E+00 +Atom 369 ( O) chi: 1.14839348E+00 +Atom 370 ( H) chi: -2.45132489E+00 +Atom 371 ( H) chi: -2.72428151E+00 +Atom 372 ( O) chi: 1.12501785E+00 +Atom 373 ( H) chi: -2.78334160E+00 +Atom 374 ( H) chi: -2.64955121E+00 +Atom 375 ( O) chi: 1.47639082E+00 +Atom 376 ( H) chi: -2.64436444E+00 +Atom 377 ( H) chi: -2.45184708E+00 +Atom 378 ( O) chi: 1.72404512E+00 +Atom 379 ( H) chi: -2.63924415E+00 +Atom 380 ( H) chi: -2.62278970E+00 +Atom 381 ( O) chi: 1.90017696E+00 +Atom 382 ( H) chi: -2.60559120E+00 +Atom 383 ( H) chi: -2.15796164E+00 +Atom 384 ( O) chi: 1.57341338E+00 +Atom 385 ( H) chi: -2.50051609E+00 +Atom 386 ( H) chi: -2.58283551E+00 +Atom 387 ( O) chi: 1.74000652E+00 +Atom 388 ( H) chi: -2.44704028E+00 +Atom 389 ( H) chi: -2.30352161E+00 +Atom 390 ( O) chi: 1.00240332E+00 +Atom 391 ( H) chi: -2.33330677E+00 +Atom 392 ( H) chi: -2.57672689E+00 +Atom 393 ( O) chi: 1.58165335E+00 +Atom 394 ( H) chi: -2.58201998E+00 +Atom 395 ( H) chi: -2.38455400E+00 +Atom 396 ( O) chi: 1.30038469E+00 +Atom 397 ( H) chi: -2.64535872E+00 +Atom 398 ( H) chi: -2.70221535E+00 +Atom 399 ( O) chi: 1.47514029E+00 +Atom 400 ( H) chi: -2.38673608E+00 +Atom 401 ( H) chi: -2.71873847E+00 +Atom 402 ( O) chi: 1.11612501E+00 +Atom 403 ( H) chi: -2.80884642E+00 +Atom 404 ( H) chi: -2.60673216E+00 +Atom 405 ( O) chi: 1.34083509E+00 +Atom 406 ( H) chi: -2.23509385E+00 +Atom 407 ( H) chi: -2.68094944E+00 +Atom 408 ( O) chi: 1.31285393E+00 +Atom 409 ( H) chi: -2.33923091E+00 +Atom 410 ( H) chi: -2.56659500E+00 +Atom 411 ( O) chi: 1.48594715E+00 +Atom 412 ( H) chi: -2.25872236E+00 +Atom 413 ( H) chi: -2.61418741E+00 +Atom 414 ( O) chi: 1.32994657E+00 +Atom 415 ( H) chi: -2.43022490E+00 +Atom 416 ( H) chi: -2.45800461E+00 +Atom 417 ( O) chi: 1.51611543E+00 +Atom 418 ( H) chi: -2.40572669E+00 +Atom 419 ( H) chi: -2.56123999E+00 +Atom 420 ( O) chi: 1.46605955E+00 +Atom 421 ( H) chi: -2.55701348E+00 +Atom 422 ( H) chi: -2.46554050E+00 +Atom 423 ( O) chi: 1.52651797E+00 +Atom 424 ( H) chi: -2.11960351E+00 +Atom 425 ( H) chi: -2.63325717E+00 +Atom 426 ( O) chi: 1.62636328E+00 +Atom 427 ( H) chi: -2.38936032E+00 +Atom 428 ( H) chi: -2.42473348E+00 +Atom 429 ( O) chi: 1.44231420E+00 +Atom 430 ( H) chi: -2.66501399E+00 +Atom 431 ( H) chi: -2.44678936E+00 +Atom 432 ( O) chi: 1.63699990E+00 +Atom 433 ( H) chi: -2.48577061E+00 +Atom 434 ( H) chi: -2.50909996E+00 +Atom 435 ( O) chi: 1.42190472E+00 +Atom 436 ( H) chi: -2.61313866E+00 +Atom 437 ( H) chi: -2.62817882E+00 +Atom 438 ( O) chi: 1.28763713E+00 +Atom 439 ( H) chi: -2.51223445E+00 +Atom 440 ( H) chi: -2.47638484E+00 +Atom 441 ( O) chi: 9.44021925E-01 +Atom 442 ( H) chi: -2.91553187E+00 +Atom 443 ( H) chi: -2.57036038E+00 +Atom 444 ( O) chi: 1.74157127E+00 +Atom 445 ( H) chi: -2.54710879E+00 +Atom 446 ( H) chi: -2.34636700E+00 +Atom 447 ( O) chi: 1.19343707E+00 +Atom 448 ( H) chi: -2.69233658E+00 +Atom 449 ( H) chi: -2.61318894E+00 +Atom 450 ( O) chi: 1.60967278E+00 +Atom 451 ( H) chi: -2.42270517E+00 +Atom 452 ( H) chi: -2.49008232E+00 +Atom 453 ( O) chi: 1.16721377E+00 +Atom 454 ( H) chi: -2.49633369E+00 +Atom 455 ( H) chi: -2.57967608E+00 +Atom 456 ( O) chi: 1.44006445E+00 +Atom 457 ( H) chi: -2.44095596E+00 +Atom 458 ( H) chi: -2.47094723E+00 +Atom 459 ( O) chi: 1.35065725E+00 +Atom 460 ( H) chi: -2.60441886E+00 +Atom 461 ( H) chi: -2.58976123E+00 +Atom 462 ( O) chi: 1.82450265E+00 +Atom 463 ( H) chi: -2.49241190E+00 +Atom 464 ( H) chi: -1.93148816E+00 +Atom 465 ( O) chi: 1.32238340E+00 +Atom 466 ( H) chi: -2.81987833E+00 +Atom 467 ( H) chi: -2.54169373E+00 +Atom 468 ( O) chi: 1.59042287E+00 +Atom 469 ( H) chi: -2.15772582E+00 +Atom 470 ( H) chi: -2.51698154E+00 +Atom 471 ( O) chi: 1.60194068E+00 +Atom 472 ( H) chi: -2.31998862E+00 +Atom 473 ( H) chi: -2.44477207E+00 +Atom 474 ( O) chi: 1.62356295E+00 +Atom 475 ( H) chi: -2.49356671E+00 +Atom 476 ( H) chi: -2.43303022E+00 +Atom 477 ( O) chi: 1.39075579E+00 +Atom 478 ( H) chi: -2.70334993E+00 +Atom 479 ( H) chi: -2.57186746E+00 +Atom 480 ( O) chi: 1.29436136E+00 +Atom 481 ( H) chi: -2.61102688E+00 +Atom 482 ( H) chi: -2.24470010E+00 +Atom 483 ( O) chi: 1.63069406E+00 +Atom 484 ( H) chi: -2.28250398E+00 +Atom 485 ( H) chi: -2.51415690E+00 +Atom 486 ( O) chi: 1.29837728E+00 +Atom 487 ( H) chi: -2.32881016E+00 +Atom 488 ( H) chi: -2.76994093E+00 +Atom 489 ( O) chi: 1.46320393E+00 +Atom 490 ( H) chi: -2.24277649E+00 +Atom 491 ( H) chi: -2.56612144E+00 +Atom 492 ( O) chi: 1.48096134E+00 +Atom 493 ( H) chi: -2.46204973E+00 +Atom 494 ( H) chi: -2.07443367E+00 +Atom 495 ( O) chi: 1.67423054E+00 +Atom 496 ( H) chi: -2.40871539E+00 +Atom 497 ( H) chi: -2.14026363E+00 +Atom 498 ( O) chi: 8.85541838E-01 +Atom 499 ( H) chi: -2.34064954E+00 +Atom 500 ( H) chi: -2.20636235E+00 +Atom 501 ( O) chi: 1.09415576E+00 +Atom 502 ( H) chi: -2.89143770E+00 +Atom 503 ( H) chi: -2.68291579E+00 +Atom 504 ( O) chi: 1.26296103E+00 +Atom 505 ( H) chi: -2.64230471E+00 +Atom 506 ( H) chi: -2.46672479E+00 +Atom 507 ( O) chi: 1.58415111E+00 +Atom 508 ( H) chi: -2.36924045E+00 +Atom 509 ( H) chi: -2.56343838E+00 +Atom 510 ( O) chi: 1.44038489E+00 +Atom 511 ( H) chi: -2.74038520E+00 +Atom 512 ( H) chi: -2.65508917E+00 +Atom 513 ( O) chi: 1.60838514E+00 +Atom 514 ( H) chi: -2.41245189E+00 +Atom 515 ( H) chi: -2.18394665E+00 +Atom 516 ( O) chi: 1.68747698E+00 +Atom 517 ( H) chi: -2.27127087E+00 +Atom 518 ( H) chi: -2.47993434E+00 +Atom 519 ( O) chi: 8.10561381E-01 +Atom 520 ( H) chi: -2.31059320E+00 +Atom 521 ( H) chi: -2.65806416E+00 +Atom 522 ( O) chi: 1.60671647E+00 +Atom 523 ( H) chi: -2.67893280E+00 +Atom 524 ( H) chi: -2.28895908E+00 +Atom 525 ( O) chi: 1.51612752E+00 +Atom 526 ( H) chi: -2.50998289E+00 +Atom 527 ( H) chi: -2.31510046E+00 +Atom 528 ( O) chi: 8.85345151E-01 +Atom 529 ( H) chi: -2.62039633E+00 +Atom 530 ( H) chi: -2.70886233E+00 +Atom 531 ( O) chi: 1.91609207E+00 +Atom 532 ( H) chi: -2.43397631E+00 +Atom 533 ( H) chi: -2.65558000E+00 +Atom 534 ( O) chi: 1.45392620E+00 +Atom 535 ( H) chi: -2.66525879E+00 +Atom 536 ( H) chi: -2.59210301E+00 +Atom 537 ( O) chi: 1.14806590E+00 +Atom 538 ( H) chi: -2.28279280E+00 +Atom 539 ( H) chi: -2.42122608E+00 +Atom 540 ( O) chi: 1.19049257E+00 +Atom 541 ( H) chi: -2.52989709E+00 +Atom 542 ( H) chi: -2.76375763E+00 +Atom 543 ( O) chi: 8.62861155E-01 +Atom 544 ( H) chi: -2.24422542E+00 +Atom 545 ( H) chi: -2.15942795E+00 +Atom 546 ( O) chi: 1.24427389E+00 +Atom 547 ( H) chi: -2.68404184E+00 +Atom 548 ( H) chi: -2.70178974E+00 +Atom 549 ( O) chi: 1.61987408E+00 +Atom 550 ( H) chi: -1.96715117E+00 +Atom 551 ( H) chi: -2.60241903E+00 +Atom 552 ( O) chi: 1.67101542E+00 +Atom 553 ( H) chi: -2.51074393E+00 +Atom 554 ( H) chi: -2.41772580E+00 +Atom 555 ( O) chi: 1.36753262E+00 +Atom 556 ( H) chi: -2.09665334E+00 +Atom 557 ( H) chi: -2.52114890E+00 +Atom 558 ( O) chi: 4.45170631E-01 +Atom 559 ( H) chi: -2.29169868E+00 +Atom 560 ( H) chi: -2.57223451E+00 +Atom 561 ( O) chi: 1.38957554E+00 +Atom 562 ( H) chi: -2.34776745E+00 +Atom 563 ( H) chi: -2.55226650E+00 +Atom 564 ( O) chi: 9.00608019E-01 +Atom 565 ( H) chi: -2.40548126E+00 +Atom 566 ( H) chi: -2.90325925E+00 +Atom 567 ( O) chi: 1.58118846E+00 +Atom 568 ( H) chi: -2.17741392E+00 +Atom 569 ( H) chi: -2.32268788E+00 +Atom 570 ( O) chi: 7.42226083E-01 +Atom 571 ( H) chi: -2.71331405E+00 +Atom 572 ( H) chi: -2.54743085E+00 +Atom 573 ( O) chi: 1.54000141E+00 +Atom 574 ( H) chi: -2.51202836E+00 +Atom 575 ( H) chi: -2.12094118E+00 +Atom 576 ( O) chi: 1.40831843E+00 +Atom 577 ( H) chi: -2.19083384E+00 +Atom 578 ( H) chi: -2.29274428E+00 +Atom 579 ( O) chi: 1.22543658E+00 +Atom 580 ( H) chi: -2.76296004E+00 +Atom 581 ( H) chi: -2.49832041E+00 +Atom 582 ( O) chi: 1.36533042E+00 +Atom 583 ( H) chi: -2.28607046E+00 +Atom 584 ( H) chi: -2.67901452E+00 +Atom 585 ( O) chi: 1.14933593E+00 +Atom 586 ( H) chi: -2.29193134E+00 +Atom 587 ( H) chi: -2.66943745E+00 +Atom 588 ( O) chi: 1.57776505E+00 +Atom 589 ( H) chi: -2.47094447E+00 +Atom 590 ( H) chi: -2.74624357E+00 +Atom 591 ( O) chi: 1.62646909E+00 +Atom 592 ( H) chi: -2.62880215E+00 +Atom 593 ( H) chi: -2.04231074E+00 +Atom 594 ( O) chi: 1.73499095E+00 +Atom 595 ( H) chi: -2.32200446E+00 +Atom 596 ( H) chi: -2.22937275E+00 +Atom 597 ( O) chi: 1.40465068E+00 +Atom 598 ( H) chi: -2.44374291E+00 +Atom 599 ( H) chi: -2.45561119E+00 +Atom 600 ( O) chi: 1.81560539E+00 +Atom 601 ( H) chi: -2.19566931E+00 +Atom 602 ( H) chi: -2.36542605E+00 +Atom 603 ( O) chi: 9.67865773E-01 +Atom 604 ( H) chi: -2.95235713E+00 +Atom 605 ( H) chi: -2.61644123E+00 +Atom 606 ( O) chi: 1.64647830E+00 +Atom 607 ( H) chi: -2.39467083E+00 +Atom 608 ( H) chi: -2.39327321E+00 +Atom 609 ( O) chi: 1.27613121E+00 +Atom 610 ( H) chi: -2.55982543E+00 +Atom 611 ( H) chi: -2.16559164E+00 +Atom 612 ( O) chi: 1.51716783E+00 +Atom 613 ( H) chi: -2.56898592E+00 +Atom 614 ( H) chi: -2.45225752E+00 +Atom 615 ( O) chi: 9.39169578E-01 +Atom 616 ( H) chi: -2.68543483E+00 +Atom 617 ( H) chi: -2.68779488E+00 +Atom 618 ( O) chi: 9.62518773E-01 +Atom 619 ( H) chi: -1.95992041E+00 +Atom 620 ( H) chi: -2.28778972E+00 +Atom 621 ( O) chi: 1.10366442E+00 +Atom 622 ( H) chi: -2.71887243E+00 +Atom 623 ( H) chi: -2.23098473E+00 +Atom 624 ( O) chi: 1.69103349E+00 +Atom 625 ( H) chi: -2.43888762E+00 +Atom 626 ( H) chi: -2.20810362E+00 +Atom 627 ( O) chi: 1.26672901E+00 +Atom 628 ( H) chi: -1.98263874E+00 +Atom 629 ( H) chi: -2.40589109E+00 +Atom 630 ( O) chi: 1.28182203E+00 +Atom 631 ( H) chi: -2.47980974E+00 +Atom 632 ( H) chi: -2.54691335E+00 +Atom 633 ( O) chi: 1.42224737E+00 +Atom 634 ( H) chi: -2.54213137E+00 +Atom 635 ( H) chi: -2.42236666E+00 +Atom 636 ( O) chi: 1.14657720E+00 +Atom 637 ( H) chi: -2.65953143E+00 +Atom 638 ( H) chi: -2.50820359E+00 +Atom 639 ( O) chi: 1.37822626E+00 +Atom 640 ( H) chi: -2.84884849E+00 +Atom 641 ( H) chi: -2.58182955E+00 +Atom 642 ( O) chi: 1.80789468E+00 +Atom 643 ( H) chi: -2.23391983E+00 +Atom 644 ( H) chi: -1.73641319E+00 +Atom 645 ( O) chi: 1.39388039E+00 +Atom 646 ( H) chi: -2.27534248E+00 +Atom 647 ( H) chi: -2.71186404E+00 +Atom 648 ( O) chi: 1.26163305E+00 +Atom 649 ( H) chi: -2.35370988E+00 +Atom 650 ( H) chi: -2.35186790E+00 +Atom 651 ( O) chi: 1.11790748E+00 +Atom 652 ( H) chi: -2.48097542E+00 +Atom 653 ( H) chi: -2.45994847E+00 +Atom 654 ( O) chi: 8.61192687E-01 +Atom 655 ( H) chi: -2.34484167E+00 +Atom 656 ( H) chi: -2.79070620E+00 +Atom 657 ( O) chi: 1.01406776E+00 +Atom 658 ( H) chi: -2.92224046E+00 +Atom 659 ( H) chi: -2.48818750E+00 +Atom 660 ( O) chi: 1.34687219E+00 +Atom 661 ( H) chi: -2.09527597E+00 +Atom 662 ( H) chi: -2.80556642E+00 +Atom 663 ( O) chi: 1.07136870E+00 +Atom 664 ( H) chi: -2.32648066E+00 +Atom 665 ( H) chi: -2.90152553E+00 +Atom 666 ( O) chi: 9.06115005E-01 +Atom 667 ( H) chi: -2.51434865E+00 +Atom 668 ( H) chi: -2.29773133E+00 +Atom 669 ( O) chi: 1.17111382E+00 +Atom 670 ( H) chi: -2.49840797E+00 +Atom 671 ( H) chi: -2.49286426E+00 +Atom 672 ( O) chi: 1.23605559E+00 +Atom 673 ( H) chi: -2.54248962E+00 +Atom 674 ( H) chi: -2.80502825E+00 +Atom 675 ( O) chi: 9.86820942E-01 +Atom 676 ( H) chi: -2.70730977E+00 +Atom 677 ( H) chi: -2.65771977E+00 +Atom 678 ( O) chi: 1.11871619E+00 +Atom 679 ( H) chi: -2.33701638E+00 +Atom 680 ( H) chi: -2.43069509E+00 +Atom 681 ( O) chi: 1.67252477E+00 +Atom 682 ( H) chi: -2.15554015E+00 +Atom 683 ( H) chi: -2.27867265E+00 +Atom 684 ( O) chi: 1.49069148E+00 +Atom 685 ( H) chi: -2.31708591E+00 +Atom 686 ( H) chi: -2.52061184E+00 +Atom 687 ( O) chi: 1.64034778E+00 +Atom 688 ( H) chi: -2.21210382E+00 +Atom 689 ( H) chi: -2.47505766E+00 +Atom 690 ( O) chi: 1.31828191E+00 +Atom 691 ( H) chi: -2.68169278E+00 +Atom 692 ( H) chi: -2.41275351E+00 +Atom 693 ( O) chi: 1.53074202E+00 +Atom 694 ( H) chi: -2.48709694E+00 +Atom 695 ( H) chi: -2.36406382E+00 +Atom 696 ( O) chi: 1.13834613E+00 +Atom 697 ( H) chi: -2.80875892E+00 +Atom 698 ( H) chi: -2.45333951E+00 +Atom 699 ( O) chi: 9.14499064E-01 +Atom 700 ( H) chi: -2.58129820E+00 +Atom 701 ( H) chi: -2.29513982E+00 +Atom 702 ( O) chi: 1.33133630E+00 +Atom 703 ( H) chi: -2.74104105E+00 +Atom 704 ( H) chi: -2.55612573E+00 +Atom 705 ( O) chi: 1.22525885E+00 +Atom 706 ( H) chi: -2.26412399E+00 +Atom 707 ( H) chi: -2.54732032E+00 +Atom 708 ( O) chi: 9.42613062E-01 +Atom 709 ( H) chi: -2.49193282E+00 +Atom 710 ( H) chi: -2.39970484E+00 +Atom 711 ( O) chi: 1.33195867E+00 +Atom 712 ( H) chi: -2.72587813E+00 +Atom 713 ( H) chi: -2.03495007E+00 +Atom 714 ( O) chi: 1.34592189E+00 +Atom 715 ( H) chi: -2.53553242E+00 +Atom 716 ( H) chi: -2.29558385E+00 +Atom 717 ( O) chi: 1.27929551E+00 +Atom 718 ( H) chi: -2.39713438E+00 +Atom 719 ( H) chi: -2.47686550E+00 +Atom 720 ( O) chi: 1.73680989E+00 +Atom 721 ( H) chi: -2.24208832E+00 +Atom 722 ( H) chi: -2.36100824E+00 +Atom 723 ( O) chi: 9.83077045E-01 +Atom 724 ( H) chi: -2.57338363E+00 +Atom 725 ( H) chi: -2.22067099E+00 +Atom 726 ( O) chi: 1.53865577E+00 +Atom 727 ( H) chi: -2.06714578E+00 +Atom 728 ( H) chi: -2.20873947E+00 +Atom 729 ( O) chi: 1.38542987E+00 +Atom 730 ( H) chi: -2.54158827E+00 +Atom 731 ( H) chi: -2.39158411E+00 +Atom 732 ( O) chi: 1.22504691E+00 +Atom 733 ( H) chi: -2.41900480E+00 +Atom 734 ( H) chi: -2.71190784E+00 +Atom 735 ( O) chi: 1.10192251E+00 +Atom 736 ( H) chi: -2.22998460E+00 +Atom 737 ( H) chi: -2.60418707E+00 +Atom 738 ( O) chi: 1.62642655E+00 +Atom 739 ( H) chi: -2.23852718E+00 +Atom 740 ( H) chi: -2.53077287E+00 +Atom 741 ( O) chi: 9.99406036E-01 +Atom 742 ( H) chi: -2.66425712E+00 +Atom 743 ( H) chi: -2.76362285E+00 +Atom 744 ( O) chi: 1.15464958E+00 +Atom 745 ( H) chi: -2.70910297E+00 +Atom 746 ( H) chi: -2.77985734E+00 +Atom 747 ( O) chi: 1.55208830E+00 +Atom 748 ( H) chi: -2.69808074E+00 +Atom 749 ( H) chi: -2.42234110E+00 +Atom 750 ( O) chi: 1.37585990E+00 +Atom 751 ( H) chi: -2.05526505E+00 +Atom 752 ( H) chi: -2.46422630E+00 +Atom 753 ( O) chi: 1.84897391E+00 +Atom 754 ( H) chi: -2.06437208E+00 +Atom 755 ( H) chi: -2.23565833E+00 +Atom 756 ( O) chi: 1.14197894E+00 +Atom 757 ( H) chi: -2.68837014E+00 +Atom 758 ( H) chi: -2.39018189E+00 +Atom 759 ( O) chi: 1.05480664E+00 +Atom 760 ( H) chi: -2.25407323E+00 +Atom 761 ( H) chi: -2.41568512E+00 +Atom 762 ( O) chi: 1.10484464E+00 +Atom 763 ( H) chi: -2.20217654E+00 +Atom 764 ( H) chi: -2.36190640E+00 +Atom 765 ( O) chi: 5.41193596E-01 +Atom 766 ( H) chi: -2.49707440E+00 +Atom 767 ( H) chi: -2.42119588E+00 +Atom 0 ( O) energy: -2.51335470E+00 +Atom 1 ( H) energy: 9.24031167E-01 +Atom 2 ( H) energy: 1.12674944E+00 +Atom 3 ( O) energy: -3.22202013E+00 +Atom 4 ( H) energy: 4.70042351E-01 +Atom 5 ( H) energy: 1.67264621E+00 +Atom 6 ( O) energy: -2.09975623E+00 +Atom 7 ( H) energy: 1.13112496E+00 +Atom 8 ( H) energy: 3.61245391E-01 +Atom 9 ( O) energy: -3.02399206E+00 +Atom 10 ( H) energy: 1.87094168E+00 +Atom 11 ( H) energy: 1.59333894E+00 +Atom 12 ( O) energy: -3.38200350E+00 +Atom 13 ( H) energy: 1.85713851E+00 +Atom 14 ( H) energy: 4.85182356E-01 +Atom 15 ( O) energy: -2.89307867E+00 +Atom 16 ( H) energy: 1.11518306E+00 +Atom 17 ( H) energy: 1.24663825E+00 +Atom 18 ( O) energy: -2.84556230E+00 +Atom 19 ( H) energy: 1.38428649E+00 +Atom 20 ( H) energy: 1.56173031E+00 +Atom 21 ( O) energy: -3.32571003E+00 +Atom 22 ( H) energy: 1.46056968E+00 +Atom 23 ( H) energy: 1.17989765E+00 +Atom 24 ( O) energy: -3.92218624E+00 +Atom 25 ( H) energy: 1.57546832E+00 +Atom 26 ( H) energy: 1.31177303E+00 +Atom 27 ( O) energy: -2.27379348E+00 +Atom 28 ( H) energy: 1.27655905E+00 +Atom 29 ( H) energy: 1.50150904E+00 +Atom 30 ( O) energy: -2.84651310E+00 +Atom 31 ( H) energy: 1.32508994E+00 +Atom 32 ( H) energy: 1.06004621E+00 +Atom 33 ( O) energy: -2.98675410E+00 +Atom 34 ( H) energy: 1.42741157E+00 +Atom 35 ( H) energy: 1.76627350E+00 +Atom 36 ( O) energy: -2.66334948E+00 +Atom 37 ( H) energy: 1.36980172E+00 +Atom 38 ( H) energy: 1.47406631E+00 +Atom 39 ( O) energy: -3.04840062E+00 +Atom 40 ( H) energy: 6.56152669E-01 +Atom 41 ( H) energy: 1.80542604E+00 +Atom 42 ( O) energy: -2.85491950E+00 +Atom 43 ( H) energy: 3.36331854E-01 +Atom 44 ( H) energy: 1.59342478E+00 +Atom 45 ( O) energy: -3.12965745E+00 +Atom 46 ( H) energy: 1.26359901E+00 +Atom 47 ( H) energy: -3.40956444E-01 +Atom 48 ( O) energy: -2.84580963E+00 +Atom 49 ( H) energy: 1.12439450E+00 +Atom 50 ( H) energy: 1.54494281E+00 +Atom 51 ( O) energy: -2.38520657E+00 +Atom 52 ( H) energy: 5.80667481E-01 +Atom 53 ( H) energy: -2.20753763E-01 +Atom 54 ( O) energy: -3.05425094E+00 +Atom 55 ( H) energy: -3.87335976E-01 +Atom 56 ( H) energy: 1.67676920E+00 +Atom 57 ( O) energy: -2.45077602E+00 +Atom 58 ( H) energy: 1.19277114E+00 +Atom 59 ( H) energy: 1.25523887E+00 +Atom 60 ( O) energy: -2.42271333E+00 +Atom 61 ( H) energy: 1.34034348E+00 +Atom 62 ( H) energy: 1.52927666E+00 +Atom 63 ( O) energy: -3.54147273E+00 +Atom 64 ( H) energy: 1.18636011E+00 +Atom 65 ( H) energy: 1.38181345E+00 +Atom 66 ( O) energy: -2.80403751E+00 +Atom 67 ( H) energy: 1.86181769E+00 +Atom 68 ( H) energy: 1.66229746E+00 +Atom 69 ( O) energy: -2.94119054E+00 +Atom 70 ( H) energy: 1.52546003E+00 +Atom 71 ( H) energy: 1.60423413E+00 +Atom 72 ( O) energy: -2.52145285E+00 +Atom 73 ( H) energy: 1.41499286E+00 +Atom 74 ( H) energy: 2.49725565E+00 +Atom 75 ( O) energy: -2.24715119E+00 +Atom 76 ( H) energy: -2.54999274E-01 +Atom 77 ( H) energy: 1.15856062E+00 +Atom 78 ( O) energy: -3.48538255E+00 +Atom 79 ( H) energy: 1.20598329E+00 +Atom 80 ( H) energy: 1.52747682E+00 +Atom 81 ( O) energy: -3.02819072E+00 +Atom 82 ( H) energy: 9.80528624E-01 +Atom 83 ( H) energy: 1.98849343E+00 +Atom 84 ( O) energy: -2.91522041E+00 +Atom 85 ( H) energy: 1.21485246E-01 +Atom 86 ( H) energy: 1.59007189E+00 +Atom 87 ( O) energy: -3.07696027E+00 +Atom 88 ( H) energy: 1.45036509E+00 +Atom 89 ( H) energy: -2.18573328E-01 +Atom 90 ( O) energy: -2.39591036E+00 +Atom 91 ( H) energy: 1.70356011E+00 +Atom 92 ( H) energy: 1.20358415E+00 +Atom 93 ( O) energy: -2.40909747E+00 +Atom 94 ( H) energy: 1.49994217E+00 +Atom 95 ( H) energy: 1.76943446E+00 +Atom 96 ( O) energy: -3.11465532E+00 +Atom 97 ( H) energy: 1.81158943E+00 +Atom 98 ( H) energy: 4.43102152E-01 +Atom 99 ( O) energy: -3.14725005E+00 +Atom 100 ( H) energy: 9.19876430E-01 +Atom 101 ( H) energy: 1.66817428E+00 +Atom 102 ( O) energy: -3.19329262E+00 +Atom 103 ( H) energy: 1.72288462E+00 +Atom 104 ( H) energy: 1.31564123E+00 +Atom 105 ( O) energy: -2.94234456E+00 +Atom 106 ( H) energy: 1.63992381E+00 +Atom 107 ( H) energy: 1.71633132E+00 +Atom 108 ( O) energy: -3.19675998E+00 +Atom 109 ( H) energy: 1.64023960E+00 +Atom 110 ( H) energy: 1.22139665E+00 +Atom 111 ( O) energy: -2.61627712E+00 +Atom 112 ( H) energy: 1.32797224E+00 +Atom 113 ( H) energy: 1.75381797E+00 +Atom 114 ( O) energy: -3.23205660E+00 +Atom 115 ( H) energy: 4.89135526E-01 +Atom 116 ( H) energy: 1.73551776E+00 +Atom 117 ( O) energy: -1.61717697E+00 +Atom 118 ( H) energy: 2.31847410E-01 +Atom 119 ( H) energy: -1.73972977E-01 +Atom 120 ( O) energy: -2.78089641E+00 +Atom 121 ( H) energy: 8.42486191E-01 +Atom 122 ( H) energy: 7.77714272E-01 +Atom 123 ( O) energy: -3.08116144E+00 +Atom 124 ( H) energy: 6.93501892E-01 +Atom 125 ( H) energy: 1.54143889E+00 +Atom 126 ( O) energy: -1.89759554E+00 +Atom 127 ( H) energy: 9.76260801E-01 +Atom 128 ( H) energy: 9.63529669E-01 +Atom 129 ( O) energy: -3.17260701E+00 +Atom 130 ( H) energy: 9.05247665E-01 +Atom 131 ( H) energy: 8.82856276E-01 +Atom 132 ( O) energy: -3.20760447E+00 +Atom 133 ( H) energy: 1.76719170E+00 +Atom 134 ( H) energy: 8.65023155E-01 +Atom 135 ( O) energy: -2.42761052E+00 +Atom 136 ( H) energy: 2.19901478E+00 +Atom 137 ( H) energy: 1.31927939E+00 +Atom 138 ( O) energy: -3.10651770E+00 +Atom 139 ( H) energy: 4.74047992E-01 +Atom 140 ( H) energy: 1.84106527E+00 +Atom 141 ( O) energy: -3.01611215E+00 +Atom 142 ( H) energy: -1.26500946E-01 +Atom 143 ( H) energy: 1.54327912E+00 +Atom 144 ( O) energy: -2.39712437E+00 +Atom 145 ( H) energy: 1.74210099E-01 +Atom 146 ( H) energy: 4.96508774E-01 +Atom 147 ( O) energy: -3.20226305E+00 +Atom 148 ( H) energy: 1.34853976E+00 +Atom 149 ( H) energy: 9.95956957E-01 +Atom 150 ( O) energy: -3.41892143E+00 +Atom 151 ( H) energy: 1.71078097E+00 +Atom 152 ( H) energy: 1.85676678E+00 +Atom 153 ( O) energy: -2.48655283E+00 +Atom 154 ( H) energy: 1.00665954E+00 +Atom 155 ( H) energy: 1.50550502E+00 +Atom 156 ( O) energy: -2.81798255E+00 +Atom 157 ( H) energy: 1.79093502E+00 +Atom 158 ( H) energy: 2.27136020E+00 +Atom 159 ( O) energy: -3.20905226E+00 +Atom 160 ( H) energy: 1.23500131E+00 +Atom 161 ( H) energy: 1.16004035E+00 +Atom 162 ( O) energy: -2.98274315E+00 +Atom 163 ( H) energy: -2.58636083E-01 +Atom 164 ( H) energy: 1.66319953E+00 +Atom 165 ( O) energy: -2.36699359E+00 +Atom 166 ( H) energy: 1.43444296E+00 +Atom 167 ( H) energy: 9.84628406E-02 +Atom 168 ( O) energy: -3.12109677E+00 +Atom 169 ( H) energy: 9.11740919E-01 +Atom 170 ( H) energy: 1.77057034E+00 +Atom 171 ( O) energy: -3.30871097E+00 +Atom 172 ( H) energy: 1.51741844E+00 +Atom 173 ( H) energy: 9.09296771E-01 +Atom 174 ( O) energy: -3.00134439E+00 +Atom 175 ( H) energy: 1.29021067E+00 +Atom 176 ( H) energy: 8.50207317E-01 +Atom 177 ( O) energy: -2.73071441E+00 +Atom 178 ( H) energy: 1.79384135E+00 +Atom 179 ( H) energy: 1.32202626E+00 +Atom 180 ( O) energy: -2.78119869E+00 +Atom 181 ( H) energy: 1.53924099E+00 +Atom 182 ( H) energy: -5.80096894E-02 +Atom 183 ( O) energy: -2.78271861E+00 +Atom 184 ( H) energy: 1.60448478E+00 +Atom 185 ( H) energy: 1.26976667E+00 +Atom 186 ( O) energy: -3.11626761E+00 +Atom 187 ( H) energy: 1.78165685E+00 +Atom 188 ( H) energy: 1.44602962E+00 +Atom 189 ( O) energy: -1.86824610E+00 +Atom 190 ( H) energy: 1.45198780E+00 +Atom 191 ( H) energy: 1.21109584E+00 +Atom 192 ( O) energy: -2.47481768E+00 +Atom 193 ( H) energy: 1.33421980E+00 +Atom 194 ( H) energy: 1.49619593E+00 +Atom 195 ( O) energy: -3.62934920E+00 +Atom 196 ( H) energy: 1.39087432E+00 +Atom 197 ( H) energy: 1.33279423E+00 +Atom 198 ( O) energy: -2.79698184E+00 +Atom 199 ( H) energy: 1.47166623E+00 +Atom 200 ( H) energy: 1.61641275E+00 +Atom 201 ( O) energy: -3.18574199E+00 +Atom 202 ( H) energy: 1.49921168E+00 +Atom 203 ( H) energy: 1.56606398E+00 +Atom 204 ( O) energy: -2.31070319E+00 +Atom 205 ( H) energy: 1.28475488E+00 +Atom 206 ( H) energy: 2.17351939E+00 +Atom 207 ( O) energy: -2.76288185E+00 +Atom 208 ( H) energy: 8.35996185E-01 +Atom 209 ( H) energy: 1.65052876E+00 +Atom 210 ( O) energy: -2.67833889E+00 +Atom 211 ( H) energy: 1.27868459E+00 +Atom 212 ( H) energy: 1.59427214E+00 +Atom 213 ( O) energy: -2.47544595E+00 +Atom 214 ( H) energy: 4.49393197E-01 +Atom 215 ( H) energy: 1.42455530E+00 +Atom 216 ( O) energy: -3.03506271E+00 +Atom 217 ( H) energy: 6.57973008E-01 +Atom 218 ( H) energy: 1.33827799E+00 +Atom 219 ( O) energy: -2.72906382E+00 +Atom 220 ( H) energy: 1.63831096E+00 +Atom 221 ( H) energy: 1.49813537E+00 +Atom 222 ( O) energy: -3.05381741E+00 +Atom 223 ( H) energy: 2.54824359E-01 +Atom 224 ( H) energy: 1.89446475E+00 +Atom 225 ( O) energy: -3.07929051E+00 +Atom 226 ( H) energy: 9.49992379E-01 +Atom 227 ( H) energy: 4.51368802E-01 +Atom 228 ( O) energy: -2.83328507E+00 +Atom 229 ( H) energy: 1.53798336E+00 +Atom 230 ( H) energy: 1.86060033E+00 +Atom 231 ( O) energy: -2.83375156E+00 +Atom 232 ( H) energy: 1.12367127E+00 +Atom 233 ( H) energy: 1.50981552E+00 +Atom 234 ( O) energy: -3.11266637E+00 +Atom 235 ( H) energy: 2.38472129E-01 +Atom 236 ( H) energy: 1.47598775E-01 +Atom 237 ( O) energy: -2.87350246E+00 +Atom 238 ( H) energy: 1.41364649E+00 +Atom 239 ( H) energy: 1.51246637E+00 +Atom 240 ( O) energy: -2.60579029E+00 +Atom 241 ( H) energy: 1.01093147E+00 +Atom 242 ( H) energy: 6.07495525E-01 +Atom 243 ( O) energy: -2.37803379E+00 +Atom 244 ( H) energy: 1.83453670E+00 +Atom 245 ( H) energy: 5.68740291E-01 +Atom 246 ( O) energy: -1.97453702E+00 +Atom 247 ( H) energy: 6.93392250E-01 +Atom 248 ( H) energy: 1.35628486E+00 +Atom 249 ( O) energy: -3.08596965E+00 +Atom 250 ( H) energy: -4.09215588E-01 +Atom 251 ( H) energy: 1.16368280E+00 +Atom 252 ( O) energy: -2.69816071E+00 +Atom 253 ( H) energy: 9.03461858E-01 +Atom 254 ( H) energy: 1.43677911E+00 +Atom 255 ( O) energy: -2.17310506E+00 +Atom 256 ( H) energy: 5.42422720E-01 +Atom 257 ( H) energy: 1.37655972E+00 +Atom 258 ( O) energy: -2.89267327E+00 +Atom 259 ( H) energy: 1.35059167E+00 +Atom 260 ( H) energy: 1.69244212E+00 +Atom 261 ( O) energy: -3.26935156E+00 +Atom 262 ( H) energy: -4.81322416E-02 +Atom 263 ( H) energy: 1.61991810E+00 +Atom 264 ( O) energy: -2.69721691E+00 +Atom 265 ( H) energy: 1.06190382E+00 +Atom 266 ( H) energy: 1.57195278E+00 +Atom 267 ( O) energy: -2.83285536E+00 +Atom 268 ( H) energy: 1.33117845E+00 +Atom 269 ( H) energy: 1.41098755E+00 +Atom 270 ( O) energy: -2.85369147E+00 +Atom 271 ( H) energy: 9.07763305E-01 +Atom 272 ( H) energy: -1.79114046E-01 +Atom 273 ( O) energy: -3.25081268E+00 +Atom 274 ( H) energy: 1.15975462E+00 +Atom 275 ( H) energy: 3.52075391E-01 +Atom 276 ( O) energy: -1.94666793E+00 +Atom 277 ( H) energy: 2.26738718E+00 +Atom 278 ( H) energy: 2.25998999E+00 +Atom 279 ( O) energy: -2.81481690E+00 +Atom 280 ( H) energy: 2.10438121E-01 +Atom 281 ( H) energy: 1.51978689E+00 +Atom 282 ( O) energy: -2.21133922E+00 +Atom 283 ( H) energy: 2.36692865E+00 +Atom 284 ( H) energy: 1.36843780E+00 +Atom 285 ( O) energy: -2.83236769E+00 +Atom 286 ( H) energy: 1.36718369E+00 +Atom 287 ( H) energy: 1.32040017E+00 +Atom 288 ( O) energy: -2.69022909E+00 +Atom 289 ( H) energy: 1.55767869E+00 +Atom 290 ( H) energy: 1.80293592E+00 +Atom 291 ( O) energy: -2.63296859E+00 +Atom 292 ( H) energy: 1.25159690E-01 +Atom 293 ( H) energy: 8.97623831E-01 +Atom 294 ( O) energy: -3.12207722E+00 +Atom 295 ( H) energy: 9.62270772E-01 +Atom 296 ( H) energy: 1.77640922E+00 +Atom 297 ( O) energy: -3.12431216E+00 +Atom 298 ( H) energy: 1.81162584E+00 +Atom 299 ( H) energy: 1.35388710E+00 +Atom 300 ( O) energy: -2.28465610E+00 +Atom 301 ( H) energy: 1.02783528E+00 +Atom 302 ( H) energy: 4.55544801E-01 +Atom 303 ( O) energy: -1.90609380E+00 +Atom 304 ( H) energy: 7.97518787E-01 +Atom 305 ( H) energy: 6.21458735E-02 +Atom 306 ( O) energy: -3.11952256E+00 +Atom 307 ( H) energy: 1.37324810E+00 +Atom 308 ( H) energy: 9.85715617E-01 +Atom 309 ( O) energy: -2.29651076E+00 +Atom 310 ( H) energy: 2.56284065E+00 +Atom 311 ( H) energy: 1.46665971E+00 +Atom 312 ( O) energy: -2.49130442E+00 +Atom 313 ( H) energy: 9.57518768E-01 +Atom 314 ( H) energy: 1.52034012E+00 +Atom 315 ( O) energy: -3.53928877E+00 +Atom 316 ( H) energy: 8.75223180E-01 +Atom 317 ( H) energy: 7.01039315E-01 +Atom 318 ( O) energy: -2.73875035E+00 +Atom 319 ( H) energy: 1.39712977E+00 +Atom 320 ( H) energy: 1.10018353E+00 +Atom 321 ( O) energy: -3.35138908E+00 +Atom 322 ( H) energy: 1.50311016E+00 +Atom 323 ( H) energy: 6.94478755E-01 +Atom 324 ( O) energy: -3.33793450E+00 +Atom 325 ( H) energy: 1.67666073E+00 +Atom 326 ( H) energy: 9.16624972E-01 +Atom 327 ( O) energy: -2.99145105E+00 +Atom 328 ( H) energy: 1.52187432E+00 +Atom 329 ( H) energy: 1.13244161E+00 +Atom 330 ( O) energy: -3.35981619E+00 +Atom 331 ( H) energy: 1.85979889E+00 +Atom 332 ( H) energy: 1.61117478E-01 +Atom 333 ( O) energy: -3.28928967E+00 +Atom 334 ( H) energy: 1.01099093E+00 +Atom 335 ( H) energy: 1.83900333E+00 +Atom 336 ( O) energy: -3.67934700E+00 +Atom 337 ( H) energy: 1.54215468E+00 +Atom 338 ( H) energy: 1.59202755E+00 +Atom 339 ( O) energy: -3.02602420E+00 +Atom 340 ( H) energy: 9.07538466E-01 +Atom 341 ( H) energy: 1.74379557E+00 +Atom 342 ( O) energy: -3.28375373E+00 +Atom 343 ( H) energy: 1.21158455E+00 +Atom 344 ( H) energy: 1.02230065E+00 +Atom 345 ( O) energy: -3.14782610E+00 +Atom 346 ( H) energy: 1.64069527E+00 +Atom 347 ( H) energy: 1.81617414E+00 +Atom 348 ( O) energy: -2.56258045E+00 +Atom 349 ( H) energy: 1.51706541E+00 +Atom 350 ( H) energy: 1.70225584E+00 +Atom 351 ( O) energy: -2.78434464E+00 +Atom 352 ( H) energy: 1.65944484E+00 +Atom 353 ( H) energy: 5.49110524E-01 +Atom 354 ( O) energy: -2.39920423E+00 +Atom 355 ( H) energy: 1.31976847E+00 +Atom 356 ( H) energy: -1.99262811E-01 +Atom 357 ( O) energy: -3.49167215E+00 +Atom 358 ( H) energy: 1.99006003E+00 +Atom 359 ( H) energy: 9.42207751E-01 +Atom 360 ( O) energy: -3.93685411E+00 +Atom 361 ( H) energy: 1.25272125E+00 +Atom 362 ( H) energy: 1.85218906E+00 +Atom 363 ( O) energy: -2.66553669E+00 +Atom 364 ( H) energy: 1.35588713E+00 +Atom 365 ( H) energy: 1.25373258E+00 +Atom 366 ( O) energy: -3.52275963E+00 +Atom 367 ( H) energy: 1.88499003E+00 +Atom 368 ( H) energy: 5.55616810E-01 +Atom 369 ( O) energy: -2.49577714E+00 +Atom 370 ( H) energy: 1.49393654E+00 +Atom 371 ( H) energy: 1.53663204E+00 +Atom 372 ( O) energy: -3.21699439E+00 +Atom 373 ( H) energy: 1.68611914E+00 +Atom 374 ( H) energy: 1.54786116E+00 +Atom 375 ( O) energy: -3.22140479E+00 +Atom 376 ( H) energy: 1.52323439E+00 +Atom 377 ( H) energy: 1.33633178E+00 +Atom 378 ( O) energy: -2.58688249E+00 +Atom 379 ( H) energy: 1.31461940E+00 +Atom 380 ( H) energy: 1.29662687E+00 +Atom 381 ( O) energy: -3.03642307E+00 +Atom 382 ( H) energy: 1.70283637E+00 +Atom 383 ( H) energy: 6.10384241E-01 +Atom 384 ( O) energy: -2.74206296E+00 +Atom 385 ( H) energy: 1.52799152E+00 +Atom 386 ( H) energy: 1.72926824E+00 +Atom 387 ( O) energy: -2.77506728E+00 +Atom 388 ( H) energy: 1.75606357E+00 +Atom 389 ( H) energy: 1.53570724E+00 +Atom 390 ( O) energy: -2.50070926E+00 +Atom 391 ( H) energy: 5.82194242E-01 +Atom 392 ( H) energy: 1.11315847E+00 +Atom 393 ( O) energy: -3.68015767E+00 +Atom 394 ( H) energy: 1.50232286E+00 +Atom 395 ( H) energy: 5.72155201E-01 +Atom 396 ( O) energy: -3.27304125E+00 +Atom 397 ( H) energy: 1.41437302E+00 +Atom 398 ( H) energy: 1.85986469E+00 +Atom 399 ( O) energy: -3.30941315E+00 +Atom 400 ( H) energy: 1.17356935E+00 +Atom 401 ( H) energy: 1.62166145E+00 +Atom 402 ( O) energy: -2.99288656E+00 +Atom 403 ( H) energy: 1.79818910E+00 +Atom 404 ( H) energy: 2.62059926E+00 +Atom 405 ( O) energy: -2.83496485E+00 +Atom 406 ( H) energy: 2.98808985E-01 +Atom 407 ( H) energy: 1.65323865E+00 +Atom 408 ( O) energy: -2.71792804E+00 +Atom 409 ( H) energy: 7.82369695E-01 +Atom 410 ( H) energy: 1.58727351E+00 +Atom 411 ( O) energy: -3.23340291E+00 +Atom 412 ( H) energy: 2.45969550E-01 +Atom 413 ( H) energy: 1.46759412E+00 +Atom 414 ( O) energy: -2.54133565E+00 +Atom 415 ( H) energy: 9.04443813E-01 +Atom 416 ( H) energy: 1.12671679E+00 +Atom 417 ( O) energy: -3.11078364E+00 +Atom 418 ( H) energy: 8.28814202E-01 +Atom 419 ( H) energy: 1.60523917E+00 +Atom 420 ( O) energy: -3.41093173E+00 +Atom 421 ( H) energy: 1.66052735E+00 +Atom 422 ( H) energy: 3.33323408E-01 +Atom 423 ( O) energy: -3.39846387E+00 +Atom 424 ( H) energy: 7.03274138E-01 +Atom 425 ( H) energy: 1.57515235E+00 +Atom 426 ( O) energy: -3.15345362E+00 +Atom 427 ( H) energy: 6.25189211E-01 +Atom 428 ( H) energy: 8.62345053E-01 +Atom 429 ( O) energy: -3.22331276E+00 +Atom 430 ( H) energy: 1.55408267E+00 +Atom 431 ( H) energy: 9.97642933E-01 +Atom 432 ( O) energy: -2.81346516E+00 +Atom 433 ( H) energy: 1.38941022E+00 +Atom 434 ( H) energy: 1.54089158E+00 +Atom 435 ( O) energy: -2.90912839E+00 +Atom 436 ( H) energy: 1.12542415E+00 +Atom 437 ( H) energy: 1.34352202E+00 +Atom 438 ( O) energy: -2.80185135E+00 +Atom 439 ( H) energy: 1.61689376E+00 +Atom 440 ( H) energy: 1.55282294E+00 +Atom 441 ( O) energy: -2.23750931E+00 +Atom 442 ( H) energy: 1.75704428E+00 +Atom 443 ( H) energy: 1.56967236E+00 +Atom 444 ( O) energy: -2.97333656E+00 +Atom 445 ( H) energy: 1.52606737E+00 +Atom 446 ( H) energy: 1.37724243E+00 +Atom 447 ( O) energy: -3.16942172E+00 +Atom 448 ( H) energy: 1.45063833E+00 +Atom 449 ( H) energy: 1.87629496E+00 +Atom 450 ( O) energy: -2.99882301E+00 +Atom 451 ( H) energy: 1.52365440E+00 +Atom 452 ( H) energy: 1.63967233E+00 +Atom 453 ( O) energy: -2.54278242E+00 +Atom 454 ( H) energy: 9.07390084E-01 +Atom 455 ( H) energy: 1.08206192E+00 +Atom 456 ( O) energy: -3.09864994E+00 +Atom 457 ( H) energy: 1.20696935E+00 +Atom 458 ( H) energy: 2.59297305E-01 +Atom 459 ( O) energy: -3.53007469E+00 +Atom 460 ( H) energy: 7.47581602E-01 +Atom 461 ( H) energy: 1.62216418E+00 +Atom 462 ( O) energy: -2.71074597E+00 +Atom 463 ( H) energy: 1.22290028E+00 +Atom 464 ( H) energy: 1.42293884E-01 +Atom 465 ( O) energy: -3.19919355E+00 +Atom 466 ( H) energy: 1.73637929E+00 +Atom 467 ( H) energy: 1.64887847E+00 +Atom 468 ( O) energy: -3.30349541E+00 +Atom 469 ( H) energy: 4.83093964E-01 +Atom 470 ( H) energy: 1.78418459E+00 +Atom 471 ( O) energy: -3.32493349E+00 +Atom 472 ( H) energy: 4.11313898E-01 +Atom 473 ( H) energy: 8.11737244E-01 +Atom 474 ( O) energy: -3.18780911E+00 +Atom 475 ( H) energy: 1.44212843E+00 +Atom 476 ( H) energy: 1.52800815E+00 +Atom 477 ( O) energy: -3.06388037E+00 +Atom 478 ( H) energy: 1.55444297E+00 +Atom 479 ( H) energy: 1.42818062E+00 +Atom 480 ( O) energy: -2.78956308E+00 +Atom 481 ( H) energy: 1.44440073E+00 +Atom 482 ( H) energy: 6.68777147E-01 +Atom 483 ( O) energy: -2.83482913E+00 +Atom 484 ( H) energy: 4.58374762E-01 +Atom 485 ( H) energy: 1.28919382E+00 +Atom 486 ( O) energy: -2.69136858E+00 +Atom 487 ( H) energy: 1.03601789E+00 +Atom 488 ( H) energy: 1.60500285E+00 +Atom 489 ( O) energy: -2.72482694E+00 +Atom 490 ( H) energy: 1.15731243E-01 +Atom 491 ( H) energy: 1.58348025E+00 +Atom 492 ( O) energy: -2.51253003E+00 +Atom 493 ( H) energy: 1.55767304E+00 +Atom 494 ( H) energy: 8.24324817E-01 +Atom 495 ( O) energy: -3.46552582E+00 +Atom 496 ( H) energy: 1.37156569E+00 +Atom 497 ( H) energy: 3.05126369E-01 +Atom 498 ( O) energy: -2.05163520E+00 +Atom 499 ( H) energy: 1.37606668E+00 +Atom 500 ( H) energy: 9.22303489E-02 +Atom 501 ( O) energy: -2.86669251E+00 +Atom 502 ( H) energy: 2.17760269E+00 +Atom 503 ( H) energy: 2.23621829E+00 +Atom 504 ( O) energy: -3.80660706E+00 +Atom 505 ( H) energy: 1.50160830E+00 +Atom 506 ( H) energy: 1.91876713E+00 +Atom 507 ( O) energy: -3.54071303E+00 +Atom 508 ( H) energy: 8.01184806E-01 +Atom 509 ( H) energy: 1.54157228E+00 +Atom 510 ( O) energy: -3.04403448E+00 +Atom 511 ( H) energy: 1.35126321E+00 +Atom 512 ( H) energy: 1.23796508E+00 +Atom 513 ( O) energy: -3.51944844E+00 +Atom 514 ( H) energy: 1.76678059E+00 +Atom 515 ( H) energy: 5.22759641E-01 +Atom 516 ( O) energy: -3.20389618E+00 +Atom 517 ( H) energy: 1.22312572E+00 +Atom 518 ( H) energy: 1.51063431E+00 +Atom 519 ( O) energy: -1.68864877E+00 +Atom 520 ( H) energy: 5.43149135E-01 +Atom 521 ( H) energy: 1.83455215E+00 +Atom 522 ( O) energy: -3.49069368E+00 +Atom 523 ( H) energy: 1.25955987E+00 +Atom 524 ( H) energy: 5.23679983E-01 +Atom 525 ( O) energy: -3.35788787E+00 +Atom 526 ( H) energy: 1.23444714E+00 +Atom 527 ( H) energy: 1.13393680E+00 +Atom 528 ( O) energy: -3.42610046E+00 +Atom 529 ( H) energy: 1.41728581E+00 +Atom 530 ( H) energy: 1.75191468E+00 +Atom 531 ( O) energy: -2.61292073E+00 +Atom 532 ( H) energy: 1.27782879E+00 +Atom 533 ( H) energy: 1.56584663E+00 +Atom 534 ( O) energy: -3.33775003E+00 +Atom 535 ( H) energy: 1.60625091E+00 +Atom 536 ( H) energy: 1.36691311E+00 +Atom 537 ( O) energy: -2.68442893E+00 +Atom 538 ( H) energy: 6.80900491E-01 +Atom 539 ( H) energy: 8.84721822E-01 +Atom 540 ( O) energy: -2.62093498E+00 +Atom 541 ( H) energy: 1.77634983E+00 +Atom 542 ( H) energy: 1.62192540E+00 +Atom 543 ( O) energy: -2.19239633E+00 +Atom 544 ( H) energy: 1.28287814E+00 +Atom 545 ( H) energy: 4.81951070E-01 +Atom 546 ( O) energy: -3.15852495E+00 +Atom 547 ( H) energy: 1.77814914E+00 +Atom 548 ( H) energy: 1.60852954E+00 +Atom 549 ( O) energy: -2.82047336E+00 +Atom 550 ( H) energy: -2.88889455E-01 +Atom 551 ( H) energy: 1.85331575E+00 +Atom 552 ( O) energy: -2.88119830E+00 +Atom 553 ( H) energy: 1.42817327E+00 +Atom 554 ( H) energy: 1.04160560E+00 +Atom 555 ( O) energy: -3.44430740E+00 +Atom 556 ( H) energy: 9.38428703E-01 +Atom 557 ( H) energy: 3.78215012E-01 +Atom 558 ( O) energy: -9.78698028E-01 +Atom 559 ( H) energy: 1.10793802E+00 +Atom 560 ( H) energy: 1.18450432E+00 +Atom 561 ( O) energy: -3.23982110E+00 +Atom 562 ( H) energy: 1.34144780E+00 +Atom 563 ( H) energy: 1.39530566E+00 +Atom 564 ( O) energy: -2.56843497E+00 +Atom 565 ( H) energy: 1.80944528E+00 +Atom 566 ( H) energy: 1.81333247E+00 +Atom 567 ( O) energy: -3.75857119E+00 +Atom 568 ( H) energy: 8.13745448E-01 +Atom 569 ( H) energy: 8.25204654E-01 +Atom 570 ( O) energy: -1.76361025E+00 +Atom 571 ( H) energy: 1.29136980E+00 +Atom 572 ( H) energy: 1.93590840E+00 +Atom 573 ( O) energy: -2.97405499E+00 +Atom 574 ( H) energy: 1.67918018E+00 +Atom 575 ( H) energy: -3.51982136E-01 +Atom 576 ( O) energy: -2.37061621E+00 +Atom 577 ( H) energy: 1.13677098E-01 +Atom 578 ( H) energy: 2.23965105E-01 +Atom 579 ( O) energy: -3.34535382E+00 +Atom 580 ( H) energy: 1.84577860E+00 +Atom 581 ( H) energy: 1.77576797E+00 +Atom 582 ( O) energy: -2.99613625E+00 +Atom 583 ( H) energy: 9.98168257E-01 +Atom 584 ( H) energy: 1.50445040E+00 +Atom 585 ( O) energy: -2.52761279E+00 +Atom 586 ( H) energy: 7.93406097E-01 +Atom 587 ( H) energy: 1.42298480E+00 +Atom 588 ( O) energy: -2.92443029E+00 +Atom 589 ( H) energy: 1.11421386E+00 +Atom 590 ( H) energy: 1.59733538E+00 +Atom 591 ( O) energy: -2.60462016E+00 +Atom 592 ( H) energy: 1.58523060E+00 +Atom 593 ( H) energy: 2.60559023E-01 +Atom 594 ( O) energy: -2.69666860E+00 +Atom 595 ( H) energy: 1.55231631E+00 +Atom 596 ( H) energy: 3.65045023E-01 +Atom 597 ( O) energy: -3.35562424E+00 +Atom 598 ( H) energy: 8.52584528E-01 +Atom 599 ( H) energy: 1.28039647E+00 +Atom 600 ( O) energy: -2.76512786E+00 +Atom 601 ( H) energy: 1.12198471E+00 +Atom 602 ( H) energy: 1.32962690E+00 +Atom 603 ( O) energy: -2.47432992E+00 +Atom 604 ( H) energy: 1.72195813E+00 +Atom 605 ( H) energy: 1.34106574E+00 +Atom 606 ( O) energy: -3.65408128E+00 +Atom 607 ( H) energy: 1.66869137E+00 +Atom 608 ( H) energy: 1.45181582E+00 +Atom 609 ( O) energy: -2.64893370E+00 +Atom 610 ( H) energy: 1.34155202E+00 +Atom 611 ( H) energy: 2.17051020E-01 +Atom 612 ( O) energy: -3.53354882E+00 +Atom 613 ( H) energy: 1.42884157E+00 +Atom 614 ( H) energy: 1.00330289E+00 +Atom 615 ( O) energy: -2.23404886E+00 +Atom 616 ( H) energy: 2.05182152E+00 +Atom 617 ( H) energy: 2.04630988E+00 +Atom 618 ( O) energy: -2.02172295E+00 +Atom 619 ( H) energy: 1.12215738E-01 +Atom 620 ( H) energy: 4.26805400E-01 +Atom 621 ( O) energy: -2.47923078E+00 +Atom 622 ( H) energy: 1.43222481E+00 +Atom 623 ( H) energy: 1.01017493E+00 +Atom 624 ( O) energy: -3.48136286E+00 +Atom 625 ( H) energy: 1.20722995E+00 +Atom 626 ( H) energy: 1.08672210E-01 +Atom 627 ( O) energy: -2.51475257E+00 +Atom 628 ( H) energy: -2.19151670E-01 +Atom 629 ( H) energy: 8.20408654E-01 +Atom 630 ( O) energy: -2.35426089E+00 +Atom 631 ( H) energy: 1.46862036E+00 +Atom 632 ( H) energy: 9.13369188E-01 +Atom 633 ( O) energy: -2.93053723E+00 +Atom 634 ( H) energy: 1.93311429E+00 +Atom 635 ( H) energy: 1.41007952E+00 +Atom 636 ( O) energy: -2.63929942E+00 +Atom 637 ( H) energy: 1.97105761E+00 +Atom 638 ( H) energy: 8.21825743E-01 +Atom 639 ( O) energy: -3.01165931E+00 +Atom 640 ( H) energy: 1.88323479E+00 +Atom 641 ( H) energy: 1.69458227E+00 +Atom 642 ( O) energy: -2.46039402E+00 +Atom 643 ( H) energy: 1.14016813E+00 +Atom 644 ( H) energy: -4.06138826E-01 +Atom 645 ( O) energy: -3.46618671E+00 +Atom 646 ( H) energy: 7.21901840E-01 +Atom 647 ( H) energy: 1.54366888E+00 +Atom 648 ( O) energy: -3.31612142E+00 +Atom 649 ( H) energy: 1.25652708E+00 +Atom 650 ( H) energy: 1.63430767E+00 +Atom 651 ( O) energy: -2.49567410E+00 +Atom 652 ( H) energy: 1.06700349E+00 +Atom 653 ( H) energy: 1.17743495E+00 +Atom 654 ( O) energy: -2.10005681E+00 +Atom 655 ( H) energy: -5.60033923E-02 +Atom 656 ( H) energy: 2.09252323E+00 +Atom 657 ( O) energy: -2.81545633E+00 +Atom 658 ( H) energy: 2.45833359E+00 +Atom 659 ( H) energy: 2.18460453E+00 +Atom 660 ( O) energy: -2.71648814E+00 +Atom 661 ( H) energy: -1.31601837E-01 +Atom 662 ( H) energy: 1.85195349E+00 +Atom 663 ( O) energy: -3.00027425E+00 +Atom 664 ( H) energy: 1.02955285E+00 +Atom 665 ( H) energy: 1.78562473E+00 +Atom 666 ( O) energy: -2.35515614E+00 +Atom 667 ( H) energy: 1.33508754E+00 +Atom 668 ( H) energy: 7.91862064E-01 +Atom 669 ( O) energy: -2.91616440E+00 +Atom 670 ( H) energy: 1.14430082E+00 +Atom 671 ( H) energy: 1.45142620E+00 +Atom 672 ( O) energy: -3.35217224E+00 +Atom 673 ( H) energy: 1.00703998E+00 +Atom 674 ( H) energy: 2.12916531E+00 +Atom 675 ( O) energy: -2.05679346E+00 +Atom 676 ( H) energy: 1.77644466E+00 +Atom 677 ( H) energy: 8.76124485E-01 +Atom 678 ( O) energy: -2.14993297E+00 +Atom 679 ( H) energy: 6.00587968E-01 +Atom 680 ( H) energy: 1.17698736E+00 +Atom 681 ( O) energy: -3.09967992E+00 +Atom 682 ( H) energy: 1.83192913E-01 +Atom 683 ( H) energy: 7.98580118E-01 +Atom 684 ( O) energy: -3.52974994E+00 +Atom 685 ( H) energy: 1.49883041E+00 +Atom 686 ( H) energy: 1.41564180E+00 +Atom 687 ( O) energy: -3.28998460E+00 +Atom 688 ( H) energy: 1.24349523E+00 +Atom 689 ( H) energy: 5.80633720E-01 +Atom 690 ( O) energy: -3.64567959E+00 +Atom 691 ( H) energy: 1.58239988E+00 +Atom 692 ( H) energy: 1.14460189E+00 +Atom 693 ( O) energy: -3.39767923E+00 +Atom 694 ( H) energy: 1.57694556E+00 +Atom 695 ( H) energy: 7.42145643E-01 +Atom 696 ( O) energy: -2.31529833E+00 +Atom 697 ( H) energy: 2.12959183E+00 +Atom 698 ( H) energy: 8.23859582E-01 +Atom 699 ( O) energy: -2.16627130E+00 +Atom 700 ( H) energy: 1.04231091E+00 +Atom 701 ( H) energy: 5.44004400E-01 +Atom 702 ( O) energy: -2.85327017E+00 +Atom 703 ( H) energy: 1.58058817E+00 +Atom 704 ( H) energy: 1.80696841E+00 +Atom 705 ( O) energy: -2.26730283E+00 +Atom 706 ( H) energy: 8.53205185E-01 +Atom 707 ( H) energy: 9.58161155E-01 +Atom 708 ( O) energy: -2.15107695E+00 +Atom 709 ( H) energy: 1.44331751E+00 +Atom 710 ( H) energy: 5.76049848E-01 +Atom 711 ( O) energy: -2.36715383E+00 +Atom 712 ( H) energy: 1.45652993E+00 +Atom 713 ( H) energy: 1.70178465E-01 +Atom 714 ( O) energy: -3.31954219E+00 +Atom 715 ( H) energy: 1.59242224E+00 +Atom 716 ( H) energy: 9.20828972E-01 +Atom 717 ( O) energy: -2.94018870E+00 +Atom 718 ( H) energy: 8.37201837E-01 +Atom 719 ( H) energy: 1.43687486E+00 +Atom 720 ( O) energy: -3.09454788E+00 +Atom 721 ( H) energy: 9.80956631E-01 +Atom 722 ( H) energy: 1.56527031E+00 +Atom 723 ( O) energy: -2.06337427E+00 +Atom 724 ( H) energy: 1.81412263E+00 +Atom 725 ( H) energy: 6.17334404E-01 +Atom 726 ( O) energy: -3.08724627E+00 +Atom 727 ( H) energy: -3.36159285E-01 +Atom 728 ( H) energy: 1.13725417E+00 +Atom 729 ( O) energy: -3.42709327E+00 +Atom 730 ( H) energy: 1.00534034E+00 +Atom 731 ( H) energy: 8.82614162E-01 +Atom 732 ( O) energy: -2.95254521E+00 +Atom 733 ( H) energy: 1.37384511E+00 +Atom 734 ( H) energy: 1.64131678E+00 +Atom 735 ( O) energy: -2.09466753E+00 +Atom 736 ( H) energy: 5.76542515E-01 +Atom 737 ( H) energy: 1.87069005E+00 +Atom 738 ( O) energy: -2.70665264E+00 +Atom 739 ( H) energy: 4.91806417E-01 +Atom 740 ( H) energy: 1.06096339E+00 +Atom 741 ( O) energy: -2.68775575E+00 +Atom 742 ( H) energy: 1.25905098E+00 +Atom 743 ( H) energy: 1.70087306E+00 +Atom 744 ( O) energy: -2.65443204E+00 +Atom 745 ( H) energy: 1.64109963E+00 +Atom 746 ( H) energy: 1.65444647E+00 +Atom 747 ( O) energy: -3.33990266E+00 +Atom 748 ( H) energy: 1.47801014E+00 +Atom 749 ( H) energy: 1.07018876E+00 +Atom 750 ( O) energy: -2.30719216E+00 +Atom 751 ( H) energy: 2.00943215E-01 +Atom 752 ( H) energy: 1.07610242E+00 +Atom 753 ( O) energy: -2.69495982E+00 +Atom 754 ( H) energy: 4.29814506E-03 +Atom 755 ( H) energy: 9.34148646E-01 +Atom 756 ( O) energy: -2.38245236E+00 +Atom 757 ( H) energy: 1.54676902E+00 +Atom 758 ( H) energy: 4.08949340E-01 +Atom 759 ( O) energy: -2.93469804E+00 +Atom 760 ( H) energy: 6.57183244E-01 +Atom 761 ( H) energy: 1.20662577E+00 +Atom 762 ( O) energy: -2.36354378E+00 +Atom 763 ( H) energy: 6.87591097E-01 +Atom 764 ( H) energy: 1.02471791E+00 +Atom 765 ( O) energy: -9.16810221E-01 +Atom 766 ( H) energy: 9.27010525E-01 +Atom 767 ( H) energy: 6.81116308E-01 +### NNP EW SUMMARY ### TS: 0 EW 1005 EWPERSTEP 1.005E+02 +Per MPI rank memory allocation (min/avg/max) = 1.325e+04 | 1.325e+04 | 1.325e+04 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -531673.47 0 -531673.47 -331056.7 +Loop time of 1e-06 on 1 procs for 0 steps with 768 atoms + +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1e-06 | | |100.00 + +Nlocal: 768.000 ave 768 max 768 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 3814.00 ave 3814 max 3814 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0.00000 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 164592.0 ave 164592 max 164592 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 164592 +Ave neighs/atom = 214.31250 +Neighbor list builds = 0 +Dangerous builds = 0 +ERROR: Trying to delete non-existent Atom::grow() callback (../atom.cpp:2280) +Last command: run ${numSteps} diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/md.lmp b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/md.lmp new file mode 100644 index 0000000000..4e47f915a6 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/md.lmp @@ -0,0 +1,59 @@ +############################################################################### +# MD simulation for carbon chain +############################################################################### + +############################################################################### +# VARIABLES +############################################################################### +clear +# Configuration files +variable cfgFile string "water.data" +# Timesteps +variable numSteps equal 0 +variable dt equal 0.0005 +# NN +variable nnpCutoff equal 8.01 +variable nnpDir string "nnp-data" +# Masses +variable mass_H equal 1.00794 +variable mass_O equal 15.9994 + +# Conversions +variable c1 equal 1.8897261328 +variable c2 equal 0.0367493254 +#variable c1 equal 1.0 +#variable c2 equal 1.0 + +############################################################################### +# GENERAL SETUP +############################################################################### +units metal +boundary p p p +atom_style charge +atom_modify map yes +read_data ${cfgFile} +mass 1 ${mass_H} +mass 2 ${mass_O} +timestep ${dt} +thermo 1 + +neighbor 0.0 bin + +############################################################################### +# NN +############################################################################### +pair_style nnp dir ${nnpDir} showew no showewsum 10 resetew no maxew 1000000 cflength ${c1} cfenergy ${c2} emap "1:H,2:O" +pair_coeff * * ${nnpCutoff} +fix 1 all nnp 1 1.0e-4 1.0e-4 1.0e-2 20 nnp + + +############################################################################### +# INTEGRATOR +############################################################################### +fix INT all nve +#dump 1 all atom 1 traj.dump + +############################################################################### +# SIMULATION +############################################################################### +run ${numSteps} diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/nnp-data/hardness.001.data b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/nnp-data/hardness.001.data new file mode 100644 index 0000000000..eeccca8ba7 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/nnp-data/hardness.001.data @@ -0,0 +1 @@ + 12.5140142151 diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/nnp-data/hardness.008.data b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/nnp-data/hardness.008.data new file mode 100644 index 0000000000..2f8cbafd74 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/nnp-data/hardness.008.data @@ -0,0 +1 @@ + 9.0176209746 diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/nnp-data/input.nn b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/nnp-data/input.nn new file mode 100755 index 0000000000..9876aad244 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/nnp-data/input.nn @@ -0,0 +1,175 @@ +## ############################################################# +### This is the input file for RuNNer +### ############################################################# +### General remarks: +### - commands can be switched off by using the # character at the BEGINNING of the line +### - the input file can be structured by blank lines and comment lines +### - the order of the keywords is arbitrary +### - if keywords are missing, default values will be used and written to runner.out +### - if mandatory keywords or keyword options are missing, RuNNer will stop with an error message + +### THIS INPUT.NN IS AN EXAMPLE, IT IS NOT A REALISTIC CASE +### It contains only a subset of all keywords + +######################################################################################################################## +### general keywords +######################################################################################################################## +use_electrostatics +use_short_nn +nnp_gen 4 # nnp_type_gen --> nnp_gen +runner_mode 2 +parallel_mode 1 +number_of_elements 2 +elements H O +random_seed 10 +random_number_type 5 +remove_atom_energies +atom_energy H -0.458907306351869 +atom_energy O -74.94518524 +initial_hardness H 10.0 ## fixed_atomhardness--> initial_hardness +initial_hardness O 10.0 +fixed_gausswidth H 0.585815056466 +fixed_gausswidth O 1.379499971678 +energy_threshold 100.0d0 +bond_threshold 0.4d0 +ewald_prec 1.0e-6 # for optimal combination of ewald parameters +screen_electrostatics 4.8 8.0 +######################################################################################################################## +### NN structure of the electrostatic-range NN +######################################################################################################################## +global_hidden_layers_electrostatic 2 +global_nodes_electrostatic 15 15 +global_activation_electrostatic t t l +global_hidden_layers_short 2 +global_nodes_short 15 15 +global_activation_short t t l +## element_hidden_layers_electrostatic needs to take care !!! should check the output +######################################################################################################################## +### symmetry function generation ( mode 1): +######################################################################################################################## +test_fraction 0.1 + +######################################################################################################################## +### symmetry function definitions (all modes): +######################################################################################################################## +cutoff_type 2 + + +# radial H H +symfunction H 2 H 0.001 0.0 8.00 +symfunction H 2 H 0.01 0.0 8.00 +symfunction H 2 H 0.03 0.0 8.00 +symfunction H 2 H 0.06 0.0 8.00 +symfunction H 2 H 0.15 1.9 8.00 +symfunction H 2 H 0.30 1.9 8.00 +symfunction H 2 H 0.60 1.9 8.00 +symfunction H 2 H 1.50 1.9 8.00 + +# radial H O / O H +symfunction H 2 O 0.001 0.0 8.00 +symfunction H 2 O 0.01 0.0 8.00 +symfunction H 2 O 0.03 0.0 8.00 +symfunction H 2 O 0.06 0.0 8.00 +symfunction H 2 O 0.15 0.9 8.00 +symfunction H 2 O 0.30 0.9 8.00 +symfunction H 2 O 0.60 0.9 8.00 +symfunction H 2 O 1.50 0.9 8.00 + +symfunction O 2 H 0.001 0.0 8.00 +symfunction O 2 H 0.01 0.0 8.00 +symfunction O 2 H 0.03 0.0 8.00 +symfunction O 2 H 0.06 0.0 8.00 +symfunction O 2 H 0.15 0.9 8.00 +symfunction O 2 H 0.30 0.9 8.00 +symfunction O 2 H 0.60 0.9 8.00 +symfunction O 2 H 1.50 0.9 8.00 + +# radial O O +symfunction O 2 O 0.001 0.0 8.00 +symfunction O 2 O 0.01 0.0 8.00 +symfunction O 2 O 0.03 0.0 8.00 +symfunction O 2 O 0.06 0.0 8.00 +symfunction O 2 O 0.15 4.0 8.00 +symfunction O 2 O 0.30 4.0 8.00 +symfunction O 2 O 0.60 4.0 8.00 +symfunction O 2 O 1.50 4.0 8.00 + +# angular +symfunction H 3 O H 0.2 1.0 1.0 8.00000 + +symfunction O 3 H H 0.07 1.0 1.0 8.00000 +symfunction H 3 O H 0.07 1.0 1.0 8.00000 +symfunction O 3 H H 0.07 -1.0 1.0 8.00000 +symfunction H 3 O H 0.07 -1.0 1.0 8.00000 + +symfunction O 3 H H 0.03 1.0 1.0 8.00000 +symfunction H 3 O H 0.03 1.0 1.0 8.00000 +symfunction O 3 H H 0.03 -1.0 1.0 8.00000 +symfunction H 3 O H 0.03 -1.0 1.0 8.00000 + +symfunction O 3 H H 0.01 1.0 4.0 8.00000 +symfunction H 3 O H 0.01 1.0 4.0 8.00000 +symfunction O 3 H H 0.01 -1.0 4.0 8.00000 +symfunction H 3 O H 0.01 -1.0 4.0 8.00000 + +symfunction O 3 O H 0.03 1.0 1.0 8.00000 +symfunction O 3 O H 0.03 -1.0 1.0 8.00000 +symfunction O 3 O H 0.001 1.0 4.0 8.00000 +symfunction O 3 O H 0.001 -1.0 4.0 8.00000 + +symfunction H 3 O O 0.03 1.0 1.0 8.00000 +symfunction H 3 O O 0.03 -1.0 1.0 8.00000 +symfunction H 3 O O 0.001 1.0 4.0 8.00000 +symfunction H 3 O O 0.001 -1.0 4.0 8.00000 + +#symfunction O 3 O O 0.03 1.0 1.0 8.00000 +#symfunction O 3 O O 0.03 -1.0 1.0 8.00000 +#symfunction O 3 O O 0.001 1.0 4.0 8.00000 +#symfunction O 3 O O 0.001 -1.0 4.0 8.00000 + +######################################################################################################################## +### fitting (mode 2):general inputs for electrostatic range AND electrostatic part: +######################################################################################################################## +epochs 30 +points_in_memory 500 +mix_all_points +scale_symmetry_functions +center_symmetry_functions +fitting_unit eV +######################################################################################################################## +### fitting options ( mode 2): electrostatic range part only: +######################################################################################################################## +optmode_short_energy 1 +optmode_short_force 1 +short_energy_error_threshold 0.8 +short_force_error_threshold 0.8 +kalman_lambda_charge 0.98000 +kalman_nue_charge 0.99870 +kalman_lambda_short 0.98000 +kalman_nue_short 0.99870 +#use_old_weights_electrostatic +#force_update_scaling -1.0d0 +#electrostatic_energy_group 1 +#electrostatic_energy_fraction 1.00 +#electrostatic_force_group 1 + +#short_force_fraction 0.025 +#use_short_forces +weights_min -1.0 +weights_max 1.0 +#precondition_weights +#repeated_energy_update +#nguyen_widrow_weights_short +regularize_fit_param 0.00001 ## 4G cases L2 regularization +######################################################################################################################## +### output options for mode 2 (fitting): +######################################################################################################################## +#write_trainpoints +#write_trainforces +write_traincharges +######################################################################################################################## +### output options for mode 3 (prediction): +######################################################################################################################## +calculate_forces +#calculate_stress + diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/nnp-data/log.lammps b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/nnp-data/log.lammps new file mode 100644 index 0000000000..cf83fbbd76 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/nnp-data/log.lammps @@ -0,0 +1 @@ +ERROR on proc 0: Cannot open input script md.lmp: No such file or directory (../lammps.cpp:461) diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/nnp-data/scaling.data b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/nnp-data/scaling.data new file mode 100644 index 0000000000..bf9ab69d26 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/nnp-data/scaling.data @@ -0,0 +1,54 @@ + 1 1 0.332976205 0.801624245 0.529022897 + 1 2 0.302337347 0.559557103 0.444982986 + 1 3 0.279156661 0.689216779 0.447398011 + 1 4 0.281666680 0.500530512 0.405813837 + 1 5 0.184597589 0.500915675 0.315606906 + 1 6 0.246938750 0.411905369 0.340350304 + 1 7 0.108144137 0.321581311 0.196758358 + 1 8 0.206524003 0.332910999 0.275222988 + 1 9 0.192266492 0.337437016 0.268862686 + 1 10 0.137888800 0.438702601 0.258407517 + 1 11 0.123155815 0.264414914 0.211036382 + 1 12 0.079044824 0.323909809 0.164714948 + 1 13 0.060252990 0.223808509 0.148947959 + 1 14 0.027902463 0.204282365 0.091898588 + 1 15 0.008301924 0.147213416 0.061276132 + 1 16 0.002347157 0.105178649 0.028579526 + 1 17 0.000003005 0.005579422 0.001547947 + 1 18 0.000019930 0.000524387 0.000216322 + 1 19 0.000014927 0.003701946 0.000686603 + 1 20 0.014211691 0.033835238 0.022236736 + 1 21 0.000923120 0.006114561 0.002645102 + 1 22 0.000007167 0.002120404 0.000529206 + 1 23 0.011944886 0.029242703 0.018758239 + 1 24 0.000007559 0.000378023 0.000104479 + 1 25 0.000324117 0.002415409 0.001014563 + 1 26 0.004378590 0.013887358 0.008122121 + 1 27 0.000247127 0.002444197 0.000854440 + 2 1 0.693621490 1.096065781 0.889965972 + 2 2 0.054518807 0.204722516 0.128280243 + 2 3 0.640580762 0.993246230 0.811627675 + 2 4 0.038923431 0.158395358 0.097711184 + 2 5 0.551807090 0.820610595 0.680700608 + 2 6 0.018487600 0.093003263 0.053784777 + 2 7 0.456675414 0.666767988 0.550445975 + 2 8 0.006106326 0.042261243 0.022350937 + 2 9 0.436638353 0.665201432 0.537725373 + 2 10 0.029120590 0.167003997 0.094121049 + 2 11 0.321348553 0.514230878 0.422072764 + 2 12 0.015448674 0.137320836 0.069828762 + 2 13 0.196593790 0.408515108 0.297895918 + 2 14 0.004538808 0.100407427 0.041347516 + 2 15 0.049968528 0.246264120 0.122552265 + 2 16 0.000129041 0.042031039 0.011393965 + 2 17 0.000009812 0.000447566 0.000169694 + 2 18 0.001933554 0.017758036 0.008603827 + 2 19 0.002325650 0.010442752 0.005875043 + 2 20 0.000956077 0.010566084 0.003169792 + 2 21 0.007035328 0.022388524 0.012854532 + 2 22 0.000018894 0.000470842 0.000153842 + 2 23 0.004523457 0.015610385 0.008548809 + 2 24 0.000379375 0.005673761 0.002380896 + 2 25 0.002690099 0.009402971 0.005666492 + 2 26 0.001503235 0.006697403 0.003470192 + -0.2343807221 -0.2306674948 diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/nnp-data/weights.001.data b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/nnp-data/weights.001.data new file mode 100644 index 0000000000..30a89860ba --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/nnp-data/weights.001.data @@ -0,0 +1,691 @@ + -1.0108086508 + -0.4063663554 + 0.0997905118 + 0.1496758881 + -0.3728702687 + -0.6242685691 + -0.0731018640 + 0.5497653336 + 0.6024910151 + -0.3040664027 + 0.6924758664 + -0.6148612519 + -0.3989104530 + -0.2792913772 + 0.1083424370 + -0.4016810328 + 0.3869011778 + -0.8308101387 + 0.6630042845 + 0.3087878566 + -0.6529802213 + 0.7240913602 + 0.7553524138 + -0.3910621159 + -0.0828722319 + -0.4462967782 + 0.8389875415 + 0.0647787133 + -0.6524117794 + -0.9591270219 + -0.8037115662 + 0.2139278425 + 0.2419666750 + -0.0728430588 + -0.3006482076 + -0.4381858755 + -0.3576447499 + 0.1046233590 + 0.8349084289 + 0.3107069919 + -0.0389986918 + 0.6458083020 + -0.5592733671 + 0.0929129503 + 0.0652092662 + 0.4616230871 + -0.3966487678 + 0.7164264983 + 0.4511269025 + -0.2931179441 + 0.3278662363 + 0.5467598208 + -0.2612069522 + 0.4934161340 + 0.1816151650 + 0.3424085696 + 0.7296457167 + 0.9487580419 + -0.7910595470 + 0.2244351997 + -0.9167123761 + -0.9276226617 + -0.6728144962 + -0.6394223640 + 0.7202150446 + 0.8778680888 + 0.3177579052 + 0.7965630851 + -0.0332930774 + 0.4811707981 + -0.9683972704 + 0.6747745743 + 0.5376834932 + -0.7033101947 + -0.3775183127 + 0.3043494788 + -0.1943169213 + 0.0367716602 + 0.2323127271 + 0.3976186966 + -0.4445245032 + -0.4932026960 + -0.6822734440 + 0.7541001322 + 0.3661915456 + -0.4029040758 + -0.2755890816 + -0.4773880961 + 1.0073492676 + 0.7757164708 + -0.3483317429 + -0.8823907987 + 0.0287641580 + -0.7541663375 + 0.8166014310 + -0.0802836211 + -0.7609975801 + -0.1866903095 + 0.3991158910 + -0.6854962195 + -0.2362840715 + 0.3486616751 + 0.7451392558 + 0.5843169919 + 0.0967533952 + 0.4564779874 + -0.9465214543 + -0.2937514750 + -0.3022628743 + 0.9809794659 + 0.1074412272 + -0.0266822792 + 0.1134461794 + 0.7885748462 + -0.4975736308 + -0.1596640416 + 0.1996072075 + -0.7117057633 + -0.6958213401 + -0.3984238401 + 0.8430580043 + 0.5081395135 + -0.9008237892 + -0.7031364362 + -0.4420874340 + -0.8035118067 + -0.2316094790 + -0.1707264799 + 0.5909350520 + -0.6433184469 + 0.7364065812 + 0.0494434551 + 0.0436276133 + 0.6300581455 + 0.7044348186 + 0.7407537430 + 0.9904523301 + -0.0397241399 + 0.7251104510 + -0.0907267797 + 0.8017896641 + 0.1079662350 + 0.1063500213 + -0.0248428011 + 0.6730157861 + -0.8051601230 + -0.1752355956 + 0.3013435394 + 0.0588034432 + 0.7917469089 + 0.3037798796 + 0.2468894195 + -0.4455038100 + 1.0124815941 + -0.5866596495 + -0.4123842021 + -0.4530855672 + 0.0689902679 + -0.5988989771 + -0.9363435506 + -0.0489443809 + 0.5498798384 + 0.8220307370 + -0.9352282116 + -0.4527921958 + -0.9865415143 + -0.4729046705 + -0.1487459046 + -0.0691838973 + -0.7966852488 + -0.3729497590 + 0.7071539206 + 0.8195632651 + 0.2660470455 + 0.4215550094 + 0.3281586389 + 0.0547071125 + -0.3002714119 + 0.6819208435 + 0.1234354133 + 0.0127722085 + 0.0754876067 + -0.7888024398 + -0.3446456937 + 0.0634456178 + -0.6895579906 + 0.6051424155 + -0.7715755846 + -0.0320391638 + 0.2176343675 + 0.4151663710 + -0.8538315513 + -0.9601109068 + -0.6514228758 + 0.0890264622 + 0.2279071245 + 0.0270116254 + -0.3250242044 + -0.2313455849 + -0.5090848391 + 0.7903161908 + -0.9699363774 + 0.7213300370 + 0.1173203002 + 0.0206178640 + 0.7950974374 + -0.2476338679 + -0.7171182771 + -0.9137581059 + -0.7171489317 + 0.5569068195 + 0.5654137009 + -0.1628553102 + -0.3793505307 + 0.4157624246 + -0.6789123062 + -0.9746429955 + -0.8191569599 + -0.1993933590 + -0.6175252882 + 0.7078899577 + -0.4729162710 + 0.2988690623 + 0.3008183492 + -0.7639350491 + 0.7776780767 + 0.3534168779 + 0.6707836528 + 0.9800935332 + -0.6690996698 + 0.3356633556 + 0.7840937914 + -0.1205307687 + -0.1951626029 + 0.0059230365 + 0.7733788322 + -0.6742305797 + -0.0870329070 + -0.6826899096 + -0.7248902527 + 0.6385681101 + -0.2025917569 + 0.3787889609 + -0.8692976225 + 0.3112999011 + -0.7734874278 + 0.9839729568 + 0.0746247975 + -0.3948559851 + -0.6697361979 + -0.9895916052 + -0.9874504654 + 0.4965971632 + -0.4442215346 + -0.6113089068 + -0.6383501419 + 0.6337665115 + 0.5596922464 + -0.8986636407 + -0.2715133766 + -0.8501475608 + -0.4334051701 + 0.8553748725 + 0.6480082613 + 0.2730005075 + -0.3944211943 + -0.7271328834 + -0.7563670023 + 0.6552272266 + 0.8163523206 + 0.0156022404 + -0.0496342605 + 0.8018638374 + 0.3646656957 + 0.8442604225 + 0.6761327332 + 0.5476913156 + 0.6419198512 + -0.5344152369 + 0.6393907939 + 0.9060584580 + -0.7954258800 + 0.8465016946 + 0.6859367348 + -0.0991485538 + -0.5865703065 + -0.2341761764 + 1.0012867224 + -0.9813269816 + 0.5713245273 + -0.4326929355 + 0.1598448743 + 0.7911692504 + 0.1287053011 + -0.2958700939 + -0.9901745793 + -0.6240566595 + -0.2492733925 + 0.9123414887 + 0.8919375851 + 0.9084204775 + 0.0502351047 + 0.3927653896 + -0.3498602187 + 0.1297827439 + 0.9667903526 + -0.4627759634 + -0.6482029482 + 1.0188910524 + -0.6554456651 + 0.2774892241 + -0.4726288832 + 0.0722029574 + 0.7855515125 + -0.3850551749 + -0.9293966391 + -0.1478586233 + 0.2422803542 + 0.6975273730 + 0.2032705981 + -0.7449618847 + 0.1383037729 + -0.2250418747 + -0.6782357344 + -0.2882629908 + -0.4120689012 + -0.7952576110 + 0.7750959202 + -0.6290700172 + -0.3664905904 + 0.1908088730 + 0.4340509086 + 0.8989940094 + -0.0644772483 + 0.5445337606 + 0.7608237585 + 0.5826006109 + 0.5894362122 + 0.3896376541 + 0.1000611253 + 0.4242639970 + 0.5246669515 + -0.6826952455 + -0.4294880731 + -0.5894440148 + -0.1030039260 + 0.1652754215 + -0.2432171387 + -0.5811882867 + 0.1799245113 + -0.6771524991 + 0.2226100816 + -1.0041649133 + -0.8700328363 + 0.7234150342 + 0.0631589521 + 0.3937810637 + -0.1801243620 + -0.1348918177 + -0.4960505970 + -0.4279630100 + -0.7124452484 + 0.4930798230 + -0.1537234945 + -0.0801260142 + -0.6338977385 + 0.3191552321 + 0.3825793623 + -0.0397351556 + -0.1282792252 + 0.8975332519 + 0.1299339088 + -0.6717249827 + -0.5369609739 + 0.2255264820 + -0.8445812338 + -0.8104383294 + -0.2199770354 + 0.6522713429 + 0.0580869319 + 0.8404801457 + 0.9039374048 + 0.6199675754 + 0.0713476317 + 0.4394419527 + -0.9339204139 + 0.9234949587 + 0.6338722551 + 0.2571977306 + -0.9545287407 + 0.6809170353 + -0.0298245470 + -0.2197523991 + -0.8629857608 + 0.7192972207 + -0.6153713114 + 0.3299484455 + -0.0806768548 + 0.7819361237 + -0.6716538782 + 0.6826576195 + -0.4458832118 + 0.2127106769 + -0.8239690652 + -0.2637918308 + 0.5920496674 + -0.6824974054 + 0.4311439436 + 0.7198293149 + -0.7862512907 + -0.8113096883 + -0.9308973942 + -0.5647724471 + 0.5168445785 + -0.5651647755 + 0.0908140464 + 0.4088569120 + 0.2125489536 + -0.5382772278 + 0.9479784325 + -0.0899655038 + 0.5446007586 + 0.1207292233 + -0.6126430999 + 0.0109684009 + 0.0180297932 + 0.6687187696 + -0.1915894848 + 0.8896864013 + 0.7219668095 + 0.5124497928 + -0.4155908737 + 0.2171486545 + 0.6346425976 + -0.0987497729 + -0.9285396121 + 0.1248484569 + -0.4318506146 + 0.6132856985 + 0.7764454468 + 0.4749163209 + -0.1816787550 + 0.6246662507 + -0.2568025918 + -0.2638717041 + -0.5421911446 + 0.5450567114 + 0.9177959504 + 0.0728488278 + -0.6972702035 + -0.8152420925 + -0.5134957946 + 0.0330122155 + 0.1660287444 + 0.1167239680 + -0.2201319871 + 0.5020111450 + 0.1982816812 + 0.0649546385 + -0.5090785315 + -0.7309718364 + 0.9595939622 + -0.1063862665 + 0.2396045375 + 0.8900337450 + 0.0269569959 + 0.2253213543 + 0.3274122207 + -0.7032473502 + -0.7925060046 + -0.6940665496 + -0.0937036264 + -0.9389014841 + 0.5132011654 + 0.9519149514 + -0.3829265970 + 0.6158482439 + 0.6437973331 + 0.4892355004 + -0.2785170137 + -0.5553798611 + 0.5732818496 + -0.3776245411 + 0.5304791386 + 0.9112785293 + 0.3815473214 + -0.3186497390 + 0.0239311776 + 0.1647744611 + 0.3912368438 + 0.9965435631 + -0.0129836494 + 0.4456922474 + 0.6203364675 + 0.1077646520 + -0.2714441886 + -0.4356683263 + -0.5893000638 + 0.2584061519 + 0.0318961359 + -0.6655155955 + 0.4338038753 + -0.5295093953 + -0.3231374214 + 0.0481137770 + 0.3274020066 + -0.0831087233 + 0.2192634968 + -0.0593774809 + 0.2725774461 + -0.5048651710 + 0.0166340629 + 0.7293522829 + -0.6426126633 + -0.6987909817 + -0.6422250566 + 0.8775819233 + -0.5673046561 + 0.9186812160 + 0.0913544457 + -0.1935155887 + -0.6402226719 + 0.3944473206 + 0.3211656791 + -0.1333123055 + 0.5499676610 + 0.2467585340 + -0.4378101754 + -0.0547036480 + -0.1969332807 + -0.8652249407 + 0.3769225547 + 0.4039673705 + -0.1538612377 + 0.2664504512 + 0.1042415697 + 0.4397813531 + -0.5015112213 + -0.4508009983 + 0.2105088458 + -0.6945392207 + -0.8826036249 + -0.1274003808 + 0.2523034102 + -0.4661258481 + -0.4334687235 + -0.7835915194 + 0.4660020933 + 0.3867548199 + 0.1519665104 + -0.3085263819 + 0.9501214489 + 0.6773085377 + -0.3406853777 + -0.8688593382 + 0.2605073675 + -0.3851106720 + 0.0600765534 + -0.8903389040 + -0.2939200485 + 0.6855100787 + -0.6224204735 + 0.4183142351 + 0.8694519134 + -0.9281540055 + -0.6504770751 + -0.9270056372 + -0.4270157392 + 0.4130005403 + 0.2758940416 + -0.1392742493 + -0.7888698409 + 0.2894141572 + 0.6465329158 + 0.6200302788 + 0.2472373707 + -0.3943794184 + 0.8801009833 + 0.8436714235 + -0.9616849866 + 0.3232515884 + 0.2125990988 + -0.6482512105 + 0.7053750716 + 0.2409215776 + -0.2890882188 + 0.8850652726 + -0.0803918088 + 0.4565844264 + -0.8961415873 + 0.2137101456 + -0.0439441983 + 0.8896625770 + -0.7875265743 + -0.4411801064 + -0.3117046319 + -0.4520710878 + -0.3369855179 + -0.9250683494 + -0.3313407860 + -0.1334278615 + -0.1154551302 + 0.0794425653 + 0.2981789940 + 0.2296310630 + -0.5931458929 + -0.4266141517 + -0.5667894885 + -0.9171832155 + 0.7880214915 + 1.0074100754 + -0.8945211247 + 0.8610518496 + 0.2191627283 + -0.7989520748 + 0.5832026260 + -1.0198828648 + -0.3624703237 + -0.2589827330 + 0.3574208645 + 0.2541823689 + 0.5405553002 + -0.1360348234 + -0.2906767238 + -0.5511762741 + -0.3565563334 + 0.0889084670 + 0.8313777418 + -0.5443561545 + -0.4078952739 + -0.3162864093 + -0.3464320363 + -0.4137060283 + -0.8516811380 + 0.7247865100 + 0.3775857099 + 0.0358668453 + 0.3238954196 + -0.7370110796 + -0.0493240440 + 0.9547425623 + -0.2373579550 + 0.2828355306 + -0.3529608985 + 0.8297727147 + -0.6759352738 + -0.1703388158 + 0.4452373968 + 0.2260172256 + -0.0819724862 + -0.5436886307 + 0.1572542723 + -0.1770796357 + -0.1297736531 + -0.8013203332 + 0.9362203267 + -0.6612830914 + -0.6425690412 + 0.2197215600 + 0.1197623579 + -0.6194158760 + 0.3469437375 + -0.2803600778 + 1.0632764487 + -0.6111100721 + 0.8826775264 + 0.3693041231 + -0.1264408092 + 0.4001674392 + -0.2241126106 + -0.5693101383 + -0.5787257978 + 0.5772308454 + 0.7452780602 + 0.3499319707 + -0.3758392741 + 0.7489877231 + 0.4119817851 + -0.6447050754 + 0.4402220484 + 0.5960408732 + -0.6259280548 + -0.5285062872 + -0.2648450940 + -0.8035646837 + -0.3555768716 + -0.5099510586 + -0.8558474409 + -0.3855440480 + -0.6369858674 + 0.7816873995 diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/nnp-data/weights.008.data b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/nnp-data/weights.008.data new file mode 100644 index 0000000000..739b0de948 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/nnp-data/weights.008.data @@ -0,0 +1,676 @@ + 0.2222784853 + 0.5463480993 + 0.4833330714 + 0.4496531686 + -0.3571127566 + 0.9591269481 + 0.3190036232 + 0.9480306779 + -0.0215490439 + -0.8071741453 + 0.3587169121 + 0.9032415481 + 0.4357476123 + 0.7844471029 + -0.1642112587 + 0.0270627048 + -0.9229477279 + -0.3701403759 + -0.3805811860 + 0.0494263278 + -0.5760419579 + -0.6246410070 + -0.3115132195 + -0.0946932066 + -0.8812979368 + 0.6671024504 + 0.0338392000 + 0.9635576561 + -0.7717830480 + -0.2751344389 + 0.4354903709 + -0.7215660212 + 0.7248314432 + -0.0114508274 + 0.9447400044 + -0.8584486766 + 0.7229551167 + 0.6001330114 + -0.7912763946 + -0.3341225938 + 0.5311991963 + -0.8913609129 + 0.6066222358 + -0.9308849345 + -0.3765184670 + -0.2316884522 + -0.2587782261 + -0.7261280027 + 0.9346373032 + 0.6747065373 + -0.6120106543 + 0.5936663462 + -0.5897604876 + -0.4473628850 + -0.4163059813 + -0.1197579078 + 0.9855013819 + 0.0456378129 + 0.0358027941 + -0.8854936859 + -0.2840712722 + 0.5072434532 + 0.1581313489 + 0.5666751854 + 0.0372753092 + -0.8674466389 + -0.5417039683 + -0.6582717128 + -0.9577239730 + -0.2806105273 + -0.8476396011 + 0.3163994349 + 1.0026256316 + -0.1812679757 + -0.0887842794 + 0.9453885358 + 0.1886582659 + -0.2224440162 + -0.4017756428 + 0.1226884028 + 0.4475432182 + 0.6724565281 + -0.9654227506 + -0.7018920264 + 0.4722961194 + 0.2964397470 + 0.8281587738 + 0.3583402685 + -0.8966492410 + 0.2573729006 + 0.1924439625 + 0.1404445861 + -0.0375899489 + 0.3527422836 + 0.5895059941 + 0.6760030631 + -0.5076126006 + -0.7392623422 + 0.0132692437 + -0.8346161573 + 0.2026807499 + -0.7218313657 + 0.9589786171 + -0.6229051838 + -0.9547711429 + 0.4061259555 + 0.4579649616 + 0.4615444960 + -0.3919750480 + -0.9267557834 + -0.5710993981 + 0.2005682987 + 0.5248500691 + 0.4046681284 + 0.7308473124 + 0.7855321513 + -0.7746103978 + -0.4845300285 + -0.1966284167 + -0.5933739539 + 0.6007168759 + -0.0342825473 + 0.5962257648 + -0.2454026165 + 0.7687166914 + -0.1321004419 + -0.6106033038 + 0.5933472509 + 0.4459810402 + -0.7914373725 + 0.5849022239 + 0.1777308507 + 0.8010165132 + 0.2092244219 + -0.6510281161 + 0.9328737485 + 0.5291249630 + 0.2595942231 + -0.7559767551 + 0.5710066181 + 0.3717779884 + -0.3262483532 + 0.9166803943 + 0.5773037344 + 0.7171216283 + -0.7359247687 + 0.5392165830 + 0.6608359611 + 0.7553789760 + -0.5522299969 + 0.5443030110 + -0.1607857902 + 0.5310334874 + -0.8317164287 + -0.2528936422 + 0.8255494461 + 0.5279435395 + -0.4122358537 + 0.6060879867 + -0.8197901949 + 0.2554582232 + 0.1810220658 + 0.8964682553 + -0.4380934547 + 0.4857699882 + 0.9781173501 + 0.7195456320 + 0.0284250304 + 0.9728349674 + -0.1803011733 + -0.3577765834 + -1.0266185804 + -0.0947395773 + -0.7834041777 + 0.6033552460 + 0.4493940382 + -0.8512709924 + -0.2329562336 + 0.2683477489 + -0.3264257718 + 0.9717097594 + -0.4497752812 + 0.8988156210 + -0.2153016111 + 0.5056696510 + -0.1896210815 + 0.7277435433 + -0.3173184136 + 0.3362553063 + 0.6469075237 + -0.9913954730 + -0.4065041244 + -0.0041164546 + 0.3800137280 + 0.9355221483 + 0.9683722221 + -0.8915159476 + 0.0093641279 + -0.6348801358 + 0.8740168688 + 0.4709464855 + -0.8392846216 + 0.5669099358 + -0.1921021314 + -0.0618402692 + -0.1031965207 + 0.9627667640 + 0.5338355430 + 0.1629296396 + 0.7797567623 + -0.3006163914 + 0.8332474460 + -0.1261913535 + 0.8331925823 + 0.3328949809 + 0.0903138561 + -0.6950751074 + -0.0898254967 + -0.9833441172 + -0.8903603141 + -0.5748690121 + 0.6467078397 + -0.6496717638 + -0.1372357298 + 0.3085304731 + 0.8290296110 + -0.2489603231 + -0.4722871724 + -0.3443414826 + -0.0062130483 + 0.1452338989 + 0.4912973114 + 0.0675005021 + 0.1604254547 + 0.3402383194 + -0.7632570584 + 0.8809147941 + 0.1915587024 + 0.7922473200 + -0.7199044340 + -0.5805599445 + -0.6742127870 + -0.5894669056 + -0.1785797245 + -0.3786720616 + 0.2956393572 + 0.4528662060 + -0.0247784914 + 0.5018312559 + -0.9328920933 + 0.3126197050 + -0.3855751009 + -0.5656185036 + -0.2151892773 + 0.8362469127 + 0.6297846005 + 0.1978396801 + -0.3025116783 + 0.7648811586 + 0.3837422790 + 0.2487965899 + -0.4685132601 + -0.1271186091 + -0.8634090696 + 0.0170306733 + -0.1015943291 + 0.9055501165 + -0.0448870321 + 0.2910608621 + -0.3812695249 + -0.9082529625 + 0.2833036740 + -0.3677467734 + 0.6166230485 + 0.1183197708 + 0.6608863038 + -0.5772403000 + -0.5470672905 + 0.8715508467 + 0.3717581856 + -0.5474937115 + 0.5548923876 + -0.5984551143 + 0.7967770796 + -0.2284826479 + -0.3151070967 + 0.2427160490 + -0.3746707011 + -0.1548492066 + 0.0132892968 + -0.3149808889 + 0.2552878787 + -0.5383015430 + 0.4076411702 + -0.1726142402 + -0.6566115637 + 0.5334769423 + 0.0191115815 + -0.6466781741 + -0.6960827829 + -0.2654510817 + 0.2313016831 + -0.3622966551 + -0.4829493076 + -0.2971117435 + -0.6326009139 + -0.3947439000 + 0.2670287063 + -0.1495154191 + -0.1658961943 + 0.9435646116 + -0.4852909807 + -0.0534898530 + 0.7225623791 + 0.9378465881 + 0.2609465927 + -0.2495287509 + -0.9511974364 + -0.5520646011 + -0.2053242285 + 0.4140109731 + 0.7909505735 + 0.4047620743 + 0.3534255655 + -0.7112809380 + -0.9956953188 + 0.5072225898 + -0.4107874280 + 0.0974594237 + 0.5072222467 + -0.3585552533 + 0.0493966680 + 0.1095156192 + 0.4059948288 + 0.2555250260 + 0.5154085549 + 0.1721115592 + -0.1193801425 + 0.6065908942 + -0.1637487563 + 0.5310889325 + 0.8397475861 + 0.9340955070 + 0.8508671992 + 0.8647427875 + -0.3332267162 + 0.8739981196 + 0.7645937362 + 0.3596009176 + 0.9224035417 + -0.3227578101 + 0.7414840008 + -0.9627168306 + 0.6613699771 + 0.4599671694 + -0.0545567338 + -0.1295071404 + 0.0487249759 + 0.5516470691 + -0.4681848486 + 0.2394680558 + 0.1159050205 + -0.6733051246 + -0.8635570473 + 0.6441690214 + 0.0112435127 + 0.2058878611 + -0.1600446876 + 0.4495196451 + -0.2550121414 + -0.4063662315 + -0.5068572168 + -0.9512594119 + 0.1005229143 + -0.8840001761 + -0.4713289281 + -0.6167753261 + -0.9220990861 + 0.3728886894 + 0.5871447121 + 0.7215845259 + 0.8014524172 + -0.3937772339 + -0.1210609583 + -0.5421447456 + -0.4246492924 + -0.0289298294 + -0.9859879470 + -0.0247458006 + -0.5807406590 + -0.8584462082 + 0.7542516942 + 0.2624979464 + 0.5769681421 + -0.5956735069 + 0.3118632786 + 0.5591593223 + -0.0154406070 + 0.1772751848 + 0.8785491036 + 0.3580697516 + -0.5349736008 + 0.4386911868 + -0.9055824376 + 0.7130386421 + 0.4571054522 + -0.1601640411 + -0.4419555421 + 1.0612822844 + -0.4186982557 + 0.9106682853 + 0.2413858553 + 0.8083791402 + 0.1470830023 + 0.2493111916 + -0.2327571190 + 0.4945731027 + 0.9239340212 + 0.0016529266 + -0.4876669918 + 0.2794132839 + -0.4996922364 + 0.4475313219 + -0.7489620152 + -0.3017885278 + -0.3229844086 + -0.4055481096 + -0.9017506628 + 0.3151169088 + 0.6016466430 + 0.8594429110 + 0.0867742174 + -0.7153427216 + 0.6450007069 + 0.6559758759 + -0.8352342085 + -0.3782614090 + 0.2647803432 + -0.6266534370 + 0.5259610309 + 0.1102622147 + -0.8440107365 + 0.9512701477 + -0.7143339348 + 0.8247199919 + 0.9735593513 + -0.6214924624 + -0.0623794894 + -0.6615987519 + 0.9256782800 + 0.1015085351 + -0.0170811481 + 0.6305888997 + -0.6340887394 + -0.3547316262 + -0.6779836150 + -0.7108818523 + 0.6967969719 + 0.8660282160 + -0.3932739293 + -0.3669251924 + 0.5657274972 + -0.4090309415 + -0.0663775104 + -0.1397750444 + 0.2507005779 + -0.0053645495 + 0.5921298712 + 0.3938309775 + 0.5718104232 + -0.1067650069 + 0.8692014157 + -0.7053458944 + -0.1690888816 + -0.3586512646 + 0.0138747101 + -0.0976174681 + 0.6858033183 + -0.6626115389 + -0.4544376060 + -0.1177146850 + 0.1806165443 + 0.5304920241 + 0.0436130702 + -0.7979616352 + 0.1069534182 + -0.7134526121 + -0.8245171071 + -0.4733570772 + 0.4987410925 + -0.3111956221 + 0.2363179635 + -0.5114211513 + -0.9099994518 + 0.0452048243 + 0.4248975704 + 0.1337406251 + 0.2481348141 + -0.3418195097 + 0.9924347951 + 0.6894843331 + 0.6310231111 + 0.0350748618 + 0.0281270560 + -0.6519263435 + -0.8518614290 + -0.1838735936 + -0.0396026405 + 0.1822824969 + -0.3911053332 + -0.1825701917 + -1.0439847016 + -0.4028521629 + 0.9152187966 + 0.9021261334 + 0.1425833668 + 0.0595993136 + 0.7787929575 + -0.7298665228 + -0.6752066308 + -0.3528689951 + -0.7975196961 + 0.4563602652 + 0.2532123669 + 0.3651736956 + -0.3071541247 + -0.2901063057 + -0.6652505911 + 0.7476464913 + -0.5193000517 + -0.4352398596 + -0.9647132567 + -0.0789378000 + -0.8213319999 + -0.3797297225 + -0.5805284270 + -0.7834258540 + 0.5752607048 + 0.1419524385 + 0.8746330358 + -0.8087281097 + -0.3639061775 + -0.5389342101 + 0.0951326425 + -0.0680046812 + 0.1861368140 + -0.4740268218 + 0.7165121545 + -0.8603270819 + -0.1828170357 + 0.1890127733 + 0.5177855955 + -0.5681711656 + 0.0069677449 + -0.2349627849 + 0.7163461706 + -0.1694876718 + 0.6896230197 + 0.7233887293 + 0.6562295033 + 0.2478838483 + -0.9826015740 + 1.0137290737 + -0.1714205610 + -0.7405327117 + -0.4500346672 + 0.4154490413 + -0.7295605812 + 0.9463435955 + -0.2152926870 + -0.0342632158 + -0.1414486034 + 0.8905344280 + -0.6620320487 + 0.3419034596 + 0.8805711929 + -0.9685558623 + -0.3603368568 + 0.3613168525 + 0.5848540248 + -0.6203652346 + -0.4010136576 + 0.9528242934 + 0.7172550284 + -0.2746106563 + 0.1580671038 + 0.7504150095 + 0.5642660945 + -0.8559551540 + -0.1861070920 + -0.3532219958 + -0.9187184396 + 0.8481077732 + -0.7405647920 + 0.4512765746 + -0.6378843322 + -0.8796848209 + 0.6961003967 + -0.6115673805 + 0.5738496364 + -0.3478128014 + 0.9487228000 + -1.0255869204 + -0.4756552045 + -0.0332890699 + 0.4551526775 + 0.8530763932 + -0.4392807111 + -0.6422561727 + 0.0909061414 + -0.2429604577 + 0.8984193965 + 0.7512657781 + -0.1256755081 + 0.1678192396 + 0.1347802465 + 0.2962302919 + 0.8543295985 + 0.2315345037 + 1.0160554257 + 1.0036471797 + -0.1694772507 + -0.0061540061 + 0.9241748048 + 0.9721038225 + -0.9926291310 + -0.1620663497 + 0.0237579356 + -0.9478753275 + 0.5305655653 + -0.7166330095 + -0.0270316567 + -0.8150030286 + 0.8194337056 + 0.9377724316 + 0.0758792170 + -0.0720361451 + -0.8399096407 + -0.5120174359 + -0.0176462784 + 0.4332125757 + -0.2402356222 + 0.5653615587 + 0.4322524407 + -0.1540767613 + 0.5348785360 + -0.4215213352 + -0.1178492527 + -0.1749253872 + 0.3009615481 + -0.9348721871 + 0.7081780788 + 0.0330368039 + 0.8448207613 + -0.7919317663 + -0.5551772904 + -0.8337667349 + 0.2140841243 + -0.2484494330 + -0.5599993356 + -0.1396220306 + -0.5109235048 + 0.3935796123 + -0.5231329129 + -0.4430366552 + 0.4953939785 + -0.4597203016 + 0.4831267076 + 0.0994882849 + 0.5948925412 + 0.7753819682 + 0.5631191173 + -0.5575669292 + -0.6850529220 + -0.3845978557 + 0.6217256627 diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/nnp-data/weightse.001.data b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/nnp-data/weightse.001.data new file mode 100644 index 0000000000..b78e6646bc --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/nnp-data/weightse.001.data @@ -0,0 +1,676 @@ + -0.9204217177 + -0.3890858779 + 0.1521122945 + 0.2613280526 + -0.3567201299 + -0.6461570957 + -0.0441428519 + 0.5420807739 + 0.5648284188 + -0.2377346778 + 0.6862632106 + -0.8302633101 + -0.4467073815 + -0.3360848462 + 0.1456261973 + -0.5163967785 + 0.1896649811 + -1.0115718142 + 0.6333721129 + 0.2237274188 + -0.6943733935 + 0.6970659266 + 0.9190671189 + -0.6454718038 + -0.1743897900 + -0.4170389847 + 0.7979440593 + -0.0533545376 + -0.4959685003 + -0.9575307928 + -0.7249866419 + 0.2206363085 + 0.2908236758 + 0.0384912204 + -0.2982328606 + -0.4584913341 + -0.3407314060 + 0.1080736610 + 0.7893851597 + 0.3558930755 + -0.0354569427 + 0.4364743743 + -0.6143987877 + 0.0394154021 + 0.0875184608 + 0.3490990106 + -0.4188663336 + 0.5909632236 + 0.4141922129 + -0.3623026683 + 0.2708877613 + 0.5190823762 + -0.1230414847 + 0.3401389303 + 0.0950719456 + 0.3690174115 + 0.7106941470 + 0.8790184988 + -0.7031185473 + 0.2259705351 + -0.8526761142 + -0.8890342314 + -0.6128242750 + -0.5272410640 + 0.6997458877 + 0.8516500822 + 0.3093138675 + 0.7945475208 + -0.0601771759 + 0.4956716939 + -0.9547226252 + 0.4992308887 + 0.4830997428 + -0.7504965008 + -0.3790367776 + 0.2121268663 + 0.0793343913 + 0.0496074318 + 0.1874274282 + 0.3455440981 + -0.5100807839 + -0.5157029450 + -0.6166086500 + 0.8021516599 + 0.3051231571 + -0.3718978204 + -0.2485058108 + -0.4449659770 + 0.9542125244 + 0.7860366573 + -0.2917252706 + -0.7566073539 + 0.1060796867 + -0.6408517055 + 0.7920461175 + -0.1008356177 + -0.7729678157 + -0.2077229096 + 0.4197309940 + -0.6892459767 + -0.2319349185 + 0.2117164295 + 0.7409949472 + 0.5077629501 + 0.0680416198 + 0.3829313976 + -0.5089400560 + -0.1631809407 + -0.3364894607 + 0.9296199676 + 0.0320694475 + -0.0521532542 + 0.0919121071 + 0.9784421402 + -0.5042410746 + -0.1445438461 + 0.2479916188 + -0.6423714677 + -0.8195377758 + -0.3745485984 + 0.7852541856 + 0.8018313033 + -0.7542161353 + -0.7153326346 + -0.4909420700 + -0.8563994734 + -0.2532803327 + -0.2187218676 + 0.7496354442 + -0.6004513110 + 0.7274579841 + 0.0976898591 + 0.0422463941 + 0.5256472938 + 0.7065485629 + 0.7805437722 + 1.1556267715 + 0.0629576645 + 0.8375307155 + -0.1080594206 + 0.7743804777 + 0.0822927063 + 0.0655056596 + 0.0415101685 + 0.6475648753 + -0.8005221990 + -0.2890034330 + 0.3179704194 + -0.0250782299 + 0.7391866907 + 0.2379482236 + 0.1125129463 + -0.4003888637 + 1.0326482136 + -0.7180332999 + -0.4440658862 + -0.4578492465 + 0.0277047476 + -0.6573816278 + -0.8888682382 + -0.0826936053 + 0.5215676856 + 0.6764770552 + -0.8610984349 + -0.4357482313 + -0.9028832087 + -0.1152628572 + -0.0058134993 + 0.0216406102 + -0.7868699543 + -0.4010374489 + 0.7015871589 + 0.7039298604 + 0.4439695878 + 0.3949770702 + 0.3055608647 + -0.0063678433 + -0.1215328990 + 0.5438868105 + 0.0826708069 + -0.0398920167 + -0.1854806333 + -0.7783358378 + -0.2913606710 + -0.0991221463 + -0.7029883280 + 0.6152251521 + -0.8311144423 + -0.1471106359 + 0.2306460250 + 0.3642303156 + -0.9321690080 + -1.0659020644 + -0.5275848806 + 0.1343225237 + 0.3376967770 + 0.3663144636 + -0.2531958558 + -0.2208428091 + -0.4934455740 + 0.7521798463 + -0.9388075859 + 0.6081966336 + 0.2414131572 + 0.0079783212 + 0.7730937392 + -0.2685874538 + -0.4438010075 + -1.0423683407 + -0.7071854376 + 0.5207335077 + 0.3306960433 + -0.1230041501 + -0.3023567720 + 0.2544679335 + -0.6839722918 + -0.9484962125 + -0.9070855858 + -0.2821478438 + -0.6008364327 + 0.6379239243 + -0.5768482168 + 0.2234581630 + 0.3893983635 + -0.7063708520 + 0.8415828394 + 0.3639918839 + 0.4892545222 + 0.8738531877 + -0.6551700369 + 0.3408395701 + 0.7971687044 + -0.1025292245 + -0.3639453211 + -0.0518147644 + 0.7621671642 + -0.6399979051 + 0.0580168419 + -0.6875592557 + -0.6526407085 + 0.6103087980 + 0.2819999171 + 0.5220447876 + -0.8960923867 + 0.3341731426 + -0.8100023659 + 0.9329035925 + 0.0459493647 + -0.1749454628 + -0.5956392738 + -0.9691299718 + -0.8394415936 + 0.5159942281 + -0.6107283568 + -0.6672452476 + -0.5797933886 + 0.5166717385 + 0.6112393703 + -0.7574325464 + -0.2564593884 + -0.7600458275 + -0.4694910032 + 0.7508229176 + 0.5695288420 + 0.2422886802 + -0.4408669927 + -0.7063695571 + -0.3944821754 + 0.5695451096 + 0.7978964308 + 0.0430504691 + 0.2979298582 + 0.9495187916 + 0.3385043471 + 0.7592163836 + 0.5927491362 + 0.5757295943 + 0.5938435614 + -0.3605557384 + 0.6200631160 + 0.8709291909 + -0.7718974395 + 0.9020602047 + 0.6447130871 + -0.1266142435 + -0.5740083616 + -0.6424576985 + 0.8517608325 + -0.9777361841 + 0.2613851733 + -0.4392103809 + 0.1031834545 + 0.9205686815 + -0.1449926198 + -0.3546307773 + -1.0060947549 + -0.6473112267 + -0.5051473602 + 1.0420027806 + 0.8818097648 + 0.9323399324 + -0.2931164567 + 0.2933135889 + -0.2889429464 + -0.0100941623 + 0.9459692000 + -0.4809195009 + -0.5681108361 + 0.8079438015 + -0.6404084327 + 0.2446745314 + -0.5837393280 + -0.0632273299 + 0.8939935504 + -0.4589441061 + -0.9939418726 + -0.1049859793 + 0.2375121653 + 0.6340748577 + 0.1736986580 + -0.7853849257 + 0.1016152971 + -0.1050792955 + -0.7098523035 + -0.2475290039 + -0.4169170393 + -0.6571069657 + 0.5610073939 + -0.6352328657 + -0.4613245312 + 0.2319687192 + 0.0424861456 + 0.7556534379 + -0.0278704582 + 0.3298208919 + 0.7604167431 + 0.5260335361 + 0.6662856946 + 0.0879100698 + 0.1106085153 + 0.4211525260 + 0.4559003766 + -0.9030857586 + -0.3286532544 + -0.5987238268 + -0.1802436895 + 0.0362355121 + -0.2316400628 + -0.4780609094 + 0.3170233775 + -0.6719928182 + 0.2690834901 + -0.9859283131 + -0.8579330847 + 0.4971897165 + 0.0565629941 + 0.2975622712 + 0.0558968169 + -0.1020887844 + -0.4846765724 + -0.3474658620 + -0.5760512782 + 0.5173047490 + -0.0736302259 + -0.0437536043 + -0.6348289885 + 0.3168088316 + 0.3015661169 + -0.0267930139 + -0.0982616470 + 0.8711151865 + 0.0524821343 + -0.5016022941 + -0.6291017543 + 0.1884788113 + -0.7659746799 + -0.7653583955 + -0.2425399788 + 0.6633875577 + 0.0020665091 + 0.8360598786 + 0.8797299847 + 0.5484591177 + -0.0069701399 + 0.4569649457 + -0.9203322632 + 0.9098328250 + 0.6286545650 + 0.2048504006 + -0.8960668511 + 0.7502217654 + -0.0678398871 + -0.3358807767 + -0.9257081984 + 0.6498511387 + -0.5966120086 + 0.3189843273 + -0.0912916594 + 0.6292409481 + -0.6652094658 + 0.6730520272 + -0.4332730113 + 0.1973808051 + -0.8090908292 + -0.1254508679 + 0.8658045063 + -0.6713264536 + 0.5819810700 + 1.0661800176 + -1.0355761262 + -0.7773518424 + -0.9705845772 + -0.5567817638 + 0.5024687158 + -0.7612534181 + -0.0883371593 + 0.1988845043 + 0.2108837265 + -0.6198379316 + 0.9299995657 + -0.0321128184 + 0.6333458884 + 0.2343779829 + -0.6612172105 + -0.0599368490 + -0.0115454758 + 0.7856875000 + -0.2882082848 + 0.8750069522 + 0.5471763945 + 0.6136709763 + -0.3654908766 + 0.2173816318 + 0.5131433324 + -0.2161771815 + -0.9972779197 + 0.1560030849 + -0.4195355367 + 0.8297057432 + 0.7598486331 + 0.5529076930 + -0.2334067313 + 0.5701923739 + -0.2050598133 + -0.3152051906 + -0.5561276676 + 0.3335449171 + 0.7772411170 + -0.2143847174 + -0.6648071571 + -0.8148231389 + -0.3726263363 + 0.0860034645 + -0.1000979727 + 0.1370102865 + -0.2096973296 + 0.4621685249 + 0.2362775165 + 0.0114329133 + -0.4256142419 + -0.7591580347 + 1.0309618190 + -0.0615346348 + 0.2603055476 + 0.8878466402 + 0.1933188386 + 0.3167411587 + 0.4101989369 + -0.7757794029 + -0.8342456254 + -0.9096189171 + 0.0252971177 + -0.8677268266 + 0.4998131651 + 0.9192183943 + -0.2495374796 + 0.7233753604 + 0.6979226814 + 0.5574512037 + -0.2480090605 + -0.4801191238 + 0.3688933249 + -0.3280987216 + 0.6674443088 + 0.9704012046 + 0.5922874894 + -0.3384011991 + -0.0900780479 + 0.2169386247 + 0.3529824269 + 1.0545666323 + -0.0641055864 + 0.1904011598 + 0.4106505021 + 0.1197348177 + -0.2373999687 + -0.4642325377 + -0.5984005043 + 0.2695392789 + 0.0899761156 + -0.5752805296 + 0.5018346381 + -0.6529092787 + -0.3612750238 + -0.0923432543 + 0.3595105840 + -0.1120658675 + 0.0424358443 + 0.0449633853 + 0.1565843240 + -0.4554082695 + 0.0171294341 + 0.6714629488 + -0.5181393910 + -0.6359065538 + -0.4538151075 + 0.8439399383 + -0.5788203436 + 0.9606415119 + 0.0448854643 + -0.1030940137 + -0.6017035171 + 0.3516757186 + 0.0754367580 + -0.1591802274 + 0.3908837748 + 0.3682369227 + -0.4704085351 + 0.0445802898 + -0.0193954481 + -0.6748698223 + 0.2863819691 + 0.4304279664 + -0.2218729376 + 0.3588861753 + 0.0420791890 + 0.3336474155 + -0.4472791468 + -0.3441409599 + 0.3196127034 + -0.7394329978 + -0.8734724392 + -0.2364006734 + 0.1578315400 + -0.5038725010 + -0.3107255834 + -0.7982290033 + 0.5956309614 + 0.3423890266 + 0.2542794079 + -0.4197012379 + 1.0839639421 + 0.8457189682 + 0.0783291919 + -0.8484079547 + 0.3269404584 + -0.2283401028 + 0.0749115058 + -0.7726331677 + -0.2065598801 + 0.6288774077 + -0.5710251501 + 0.3633560553 + 0.8497310157 + -0.9667799755 + -0.5840146559 + -0.9022470872 + -0.4453182459 + 0.3475609780 + 0.2699015342 + -0.1264272742 + -0.7891420963 + 0.3890616963 + 0.5287746382 + 0.5609912201 + 0.2970037217 + -0.2510486401 + 0.8066394080 + 0.7608862506 + -1.0039248525 + 0.4007339509 + 0.2194547203 + -0.2928265392 + 0.7400064947 + 0.2408622193 + -0.1807236957 + 0.8597936762 + -0.0745409051 + 0.4347072825 + -0.8532634007 + 0.1962545948 + 0.0062879915 + 0.8094743780 + -0.7843338177 + -0.5971673179 + -0.2286995565 + -0.4006405280 + -0.4472324511 + -0.7752305267 + -0.4181793622 + -0.1944009917 + -0.0735536381 + 0.0237522430 + 0.4684326615 + 0.2538676151 + -0.5923000848 + -0.4464468236 + -0.4840185890 + -0.8360238550 + 0.7984587459 + 0.7708632631 + -0.8563149299 + 0.9073131219 + 0.2177380799 + -0.6416847576 + 0.5542756149 + -1.0566988762 + -0.3469116612 + -0.2373341680 + 0.4289643534 + 0.0743749663 + 0.5117984128 + -0.1725958291 + -0.2775141489 + -0.5130770067 + -0.4160606972 + 0.0533607400 + 0.6639604439 + -0.6555556249 + -0.5070151151 + -0.4281135235 + -0.2931071771 + -0.3531345679 + -0.8364375769 + 0.7117064021 + 0.1662706556 + -0.0173748525 + 0.3659003309 + -0.7650361424 + 0.0373456976 + 0.8584659059 + -0.2358130440 + 0.3515398519 + -0.2182691659 + 0.8681659528 + -0.6495171517 + -0.1119565890 + 0.5165285820 + 0.0710607524 + -0.1370656072 + -0.7757654327 + 0.1629299537 + -0.1275905788 + -0.1572958718 + -0.7478543233 + 0.8760268397 + -0.5332872297 + -0.4564493938 + 0.3919373820 + 0.1563630252 + -0.7175775332 + 0.1806125865 + -0.5339425819 + 1.2569759324 + -0.3351099315 + 0.9695197520 + -0.1140691463 + 0.1771659523 + 0.1073161514 + 0.1570879856 + -0.5316120061 + -0.3638474465 + 0.5728392999 + 0.5175599335 + 0.2082137126 + -0.6523690003 diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/nnp-data/weightse.008.data b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/nnp-data/weightse.008.data new file mode 100644 index 0000000000..a66d6f4b13 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/nnp-data/weightse.008.data @@ -0,0 +1,661 @@ + 0.7059554103 + 0.3270412537 + -0.6963072690 + 0.4828653898 + 0.6190307873 + -0.3971467595 + -0.3646026957 + -0.2638451975 + -0.8311291101 + -0.3419711978 + -0.5877899591 + -0.9151864942 + -0.4032204242 + -0.4977239920 + 0.7244821531 + 0.1528812032 + 0.5538013131 + 0.4762048876 + 0.4556612132 + -0.4217569019 + 1.0219615978 + 0.2426934306 + 1.0145197870 + 0.0329143433 + -0.7387239956 + 0.3613246978 + 0.8464444538 + 0.4800979841 + 0.8205410166 + -0.0812493876 + -0.1211564161 + -0.8456188148 + -0.3427793119 + -0.4461146297 + -0.1214226224 + -0.4889760945 + -0.5590590217 + -0.1730208609 + -0.0606903949 + -0.8269620951 + 0.6654235395 + 0.1063133877 + 1.0505137389 + -0.7024411699 + -0.3724995030 + 0.3523677251 + -0.6936501368 + 0.7202337121 + -0.0175267838 + 0.9000005311 + -0.8051382526 + 0.6396746655 + 0.6557206370 + -0.7355887491 + -0.2765013777 + 0.5292359475 + -0.9256712517 + 0.6430024820 + -0.8855477024 + -0.3040939309 + -0.4433099932 + -0.1671520180 + -0.6965270066 + 0.8184425718 + 0.5423414979 + -0.5705334850 + 0.6239640436 + -0.4577322290 + -0.4307841871 + -0.3826968529 + -0.1352089703 + 1.0807869608 + 0.1350552438 + 0.0317740184 + -0.9562139253 + -0.3787643344 + 0.5428644473 + 0.1631198805 + 0.5287867198 + 0.0503579316 + -0.8578403944 + -0.6181312980 + -0.6192929940 + -0.9108655601 + -0.2401901548 + -0.8432702735 + 0.2913583369 + 1.0217828593 + -0.1469501597 + -0.0454864853 + 0.6794456753 + 0.2520971139 + -0.2113302928 + -0.5281641398 + 0.0606237138 + 0.4326204002 + 0.6757805417 + -0.8601729777 + -0.7093728958 + 0.4693928765 + 0.2736509008 + 0.9172010060 + 0.4279067929 + -0.9459062048 + 0.2259274537 + 0.0829568610 + 0.1878528064 + -0.0321063353 + 0.2871537117 + 0.6435521318 + 0.6262316468 + -0.5810463993 + -0.7225771294 + 0.0415269976 + -0.8118365276 + 0.2011729030 + -0.7260314490 + 0.9623633088 + -0.5923454799 + -0.9356450096 + 0.1586216112 + 0.4557248930 + 0.4428769137 + -0.5245196059 + -0.9146085985 + -0.6256241184 + 0.2031465807 + 0.5786816820 + 0.3631946180 + 0.7029151471 + 0.7637275288 + -0.7078935499 + -0.4315845700 + -0.2646786613 + -0.5731113301 + 0.4771943559 + 0.0303182521 + 0.6017677399 + -0.2983815903 + 0.8080161767 + -0.1537251560 + -0.6949005887 + 0.6175611126 + 0.4774319444 + -0.7650953288 + 0.5631676529 + 0.1663279174 + 0.8179838488 + 0.2403684215 + -0.6010828028 + 0.7134608182 + 0.4405474098 + 0.1997630579 + -0.6755784858 + 0.5744394349 + 0.3946970633 + -0.3674425188 + 0.9570614798 + 0.6009063044 + 0.6201114158 + -0.6367458351 + 0.5313332424 + 0.6402980756 + 0.6988587163 + -0.4688690930 + 0.4034112949 + -0.0881560400 + 0.5307253256 + -0.9227331785 + -0.1764710118 + 0.7447439544 + 0.4514772310 + -0.4052826702 + 0.6207360752 + -0.8063669442 + 0.2373649412 + 0.1772478293 + 0.8887463218 + -0.4072251632 + 0.4898660165 + 0.8043190315 + 0.6079675002 + -0.0520789526 + 1.2730302548 + -0.2029390929 + -0.2057965602 + -1.1044891482 + -0.0414825400 + -0.7019718727 + 0.4536885957 + 0.6265883694 + -0.8907649268 + -0.2901156678 + 0.2371009614 + -0.1985319826 + 0.8446351093 + -0.3835965198 + 0.8860820088 + -0.3434191963 + 0.5942708655 + -0.3151702181 + 0.6692082089 + -0.3454416214 + 0.3452339579 + 0.6332216728 + -0.9700023198 + -0.4055381926 + -0.0355149584 + 0.3993968037 + 0.8704729420 + 0.7604167805 + -0.9467715231 + -0.0538438193 + -0.3568811236 + 0.8729153053 + 0.6064032025 + -0.9018643963 + 0.6096202633 + -0.1629901482 + -0.2102066800 + 0.0418629788 + 0.9461284119 + 0.4613308589 + 0.1256943942 + 0.8828697808 + -0.2766490154 + 0.7811020735 + -0.1545083060 + 0.8004130438 + 0.3679158189 + -0.0265489216 + -0.7118616309 + -0.1264359181 + -0.9277114325 + -0.9355174106 + -0.4718635331 + 0.5817545548 + -0.6982732602 + -0.1671310049 + 0.1898598368 + 0.7099377849 + -0.4315402269 + -0.5776648746 + -0.3974497971 + -0.0331213292 + 0.0646055872 + 0.4276625592 + 0.1290703082 + 0.2219742921 + 0.2753971848 + -0.7072481023 + 0.8105753204 + 0.2247370729 + 0.7730055000 + -0.6209426987 + -0.5411414259 + -0.7731702568 + -0.6559320148 + -0.0755143701 + -0.4271403361 + 0.3461391136 + 0.3417807216 + 0.0184106155 + 0.5513405590 + -0.9229149080 + 0.3778375365 + -0.5859511746 + -0.5101791615 + -0.1856282699 + 0.9710670331 + 0.5635923003 + -0.1112938287 + -0.3242495229 + 0.8414739826 + 0.3827220295 + 0.3038715732 + -0.4112382338 + -0.0920345335 + -0.8762491125 + -0.0290280828 + -0.1545475389 + 0.5126446354 + -0.0427995278 + 0.2226437635 + -0.2097325805 + -0.8791256965 + 0.5245989490 + -0.2850807242 + 0.2915403972 + 0.0388828733 + 0.4712610496 + -0.4763792207 + -0.6202220605 + 0.7065563132 + 0.4389203799 + -0.6202401377 + 0.4799276035 + -0.3919167546 + 0.7818915886 + -0.4150139967 + -0.5392546384 + 0.1999568255 + -0.4016607533 + -0.2214671535 + 0.0185862788 + -0.3383099818 + 0.2341326634 + -0.4936292943 + 0.3704642374 + -0.1905999828 + -0.6392079429 + 0.5426081711 + 0.0577432910 + -0.7137274551 + -0.6305892988 + -0.2896260228 + 0.2198150488 + -0.2953854579 + -0.3291196787 + -0.3184137743 + -0.5783357391 + -0.3965853066 + 0.2753442744 + -0.1381662878 + -0.2153889807 + 0.8826328638 + -0.5031027535 + -0.0169396930 + 0.5905112079 + 0.8329543750 + 0.5040034097 + -0.4057313868 + -0.9032904717 + -0.0420881092 + -0.5384331098 + 0.7157622261 + 0.7444845842 + 0.3982970713 + 0.3807439306 + -0.7093090571 + -0.9186332195 + 0.1758165519 + -0.2936914364 + 0.0916198723 + 0.5356016954 + -0.3221428577 + -0.0415891409 + 0.0620953366 + 0.4467405457 + 0.1981172492 + 0.5285643340 + 0.1085165576 + -0.1184786705 + 0.6077267684 + -0.1420929770 + 0.5731801739 + 0.6227406456 + 0.9620074715 + 0.8490074878 + 0.9362903172 + -0.5057953427 + 0.7232282422 + 0.6995187786 + 0.5711734509 + 0.8734445410 + -0.2051459396 + 0.6597777224 + -0.8903637293 + 0.6837552666 + 0.3306572551 + 0.0570701747 + -0.1489858225 + 0.0359842033 + 0.4906376652 + -0.3606952376 + 0.3330177582 + 0.1465340738 + -0.6217662946 + -0.5705314998 + 0.4410674000 + 0.1219662330 + 0.1473201459 + -0.2329137189 + 0.4086990983 + -0.3294037942 + -0.3072180886 + -0.5955341346 + -0.8755348844 + 0.1293538474 + -0.8731595053 + 0.0908548875 + -0.8553159417 + -0.9554948917 + 0.5162502107 + 0.6595608439 + 0.6658005530 + 0.8071896899 + -0.5075111258 + -0.3702491150 + -0.8165489848 + -0.3544039739 + 0.0640174136 + -0.8874649470 + 0.3488438078 + -0.6485081734 + -0.8894295941 + 0.6620174977 + 0.1436414822 + 0.5153693607 + -0.5055985622 + 0.3475276708 + 0.5959987026 + -0.1391022732 + 0.1675133773 + 0.8193941177 + 0.4471004159 + -0.5270840497 + 0.4290683737 + -0.8979001370 + 0.7832581113 + 0.6417166144 + -0.1368274109 + -0.3522653815 + 1.0441250654 + -0.2395379537 + 0.8580799449 + -0.0389485442 + 0.6100646644 + 0.4963950500 + 0.3918289484 + -0.3973449051 + 0.4852352488 + 0.8959630161 + 0.0037728442 + -0.5389766063 + 0.3209411781 + -0.4118207699 + 0.3170692058 + -0.6112952942 + -0.1783209683 + -0.3613652756 + -0.4437654874 + -0.8162848193 + 0.5383884320 + 0.6206342410 + 0.7399253915 + 0.2576662702 + -0.6991193103 + 0.6458670116 + 0.6359505144 + -0.8614888917 + -0.4364971410 + 0.3140537477 + -0.7007379188 + 0.5574459567 + 0.0968387286 + -0.8535521100 + 0.8683360982 + -0.8004420276 + 0.8172673232 + 1.0194018870 + -0.7115632942 + -0.0332603046 + -0.7047725535 + 0.8689103772 + -0.2153443938 + -0.1033774054 + 0.6260273257 + -0.8350477063 + -0.0386191740 + -0.6929678282 + -0.7384682172 + 0.6416105171 + 0.7622353252 + -0.3876754987 + -0.0976554640 + 0.4329428562 + -0.3921009642 + -0.1309682176 + -0.2247897804 + -0.0168939603 + 0.0183562826 + 0.6505278435 + 0.3453244872 + 0.4130576111 + -0.1728616074 + 0.8693078578 + -0.6829366270 + -0.2191063461 + -0.2831385089 + 0.2284952515 + -0.0279698201 + 0.6989477888 + -0.6133666784 + -0.4987286386 + -0.1452792866 + 0.0712386228 + 0.6156780866 + -0.0400875824 + -0.7615680754 + 0.1290922112 + -0.6658924258 + -0.8345649568 + -0.5443670820 + 0.4816110824 + -0.3449383811 + 0.2886147595 + -0.4378887623 + -0.9371529312 + 0.1045406164 + 0.3932260783 + 0.2752084607 + 0.1814527216 + -0.1775405112 + 1.0685752108 + 0.5990474503 + 0.6021958194 + 0.0551747631 + 0.1055465704 + -0.6053510840 + -0.6506144476 + -0.0741603451 + 0.0090392873 + 0.2045025063 + -0.4781022051 + -0.2293780166 + -0.9960570834 + -0.5201790586 + 1.0164998384 + 0.7288111916 + 0.1417528795 + 0.1071142373 + 0.7881410576 + -0.4822513208 + -0.7156728419 + -0.3935481577 + -0.7733693160 + 0.5246759825 + 0.3407302981 + 0.4548641558 + -0.2068535967 + -0.1649316036 + -0.6315615834 + 0.9700455187 + -0.5779436236 + -0.4218804285 + -0.9606854545 + -0.0983985000 + -0.7261310067 + -0.3436863506 + -0.6817386964 + -0.6446186946 + 0.4362963755 + 0.1893713211 + 0.9115416413 + -0.5887616141 + -0.2896035883 + -0.5783337128 + 0.1599300242 + 0.0087457405 + 0.1721412119 + -0.4867249018 + 0.7378585555 + -0.7026878933 + -0.1655095163 + 0.2094691226 + 0.6002739629 + -0.5171355385 + -0.0173132561 + -0.2380956229 + 0.6635455096 + -0.2501503261 + 0.6133652264 + 0.5780862620 + 0.6577902668 + 0.2769433310 + -0.9776496994 + 0.8134599042 + -0.0190719027 + -0.7318424178 + -0.4826918411 + 0.3888605289 + -0.6819514697 + 0.9505006296 + -0.1485141208 + 0.0939239244 + -0.1520702891 + 0.7338668220 + -0.6425614935 + 0.3192698130 + 0.9165973613 + -0.9669436343 + -0.4954173590 + 0.4112375957 + 0.5458122867 + -0.8229239184 + -0.5429910248 + 0.9275309325 + 0.7127841454 + -0.2567688469 + -0.1854437513 + 0.7619540377 + 0.6155455350 + -0.8155913346 + -0.1551608561 + -0.4265190006 + -0.9237142868 + 0.6865251218 + -0.7229777878 + 0.4915316231 + -0.2854209783 + -0.8598012727 + 0.7645933695 + -0.5502033158 + 0.4798885599 + -0.3823706115 + 1.0391022343 + -1.0530272356 + -0.4066625689 + -0.1466145889 + 0.4000785355 + 0.8121005453 + -0.3908539269 + -0.4503908647 + 0.1629499183 + -0.0915027514 + 0.8615411937 + 0.7777514854 + -0.0702736026 + 0.0317188077 + 0.0321728247 + 0.2638355092 + 0.9873595251 + 0.1372122762 + 0.9002071334 + 0.9683609528 + -0.1434027270 + 0.0115974373 + 0.7104187075 + 0.9803357208 + -0.8746257674 + -0.1268704133 + 0.0259584427 + -0.9617033357 + 0.5290441297 + -1.1523602359 + 0.2565233342 + -0.5561208083 + 0.2822574217 + 0.9562597424 + -0.1492012448 + -0.1082100677 + -0.3810973294 + -0.3577272526 + 0.0341348973 + 0.5814419788 + -0.2362748063 + 0.2740130803 + 0.2005358826 + -0.1874268796 + 0.7040305804 diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/test_water.xyz b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/test_water.xyz new file mode 100644 index 0000000000..3c5fc446f6 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/test_water.xyz @@ -0,0 +1,20 @@ + 18 + 5.6465 + 1 2 0.0 -1.600732 1.490781 -0.275754 + 2 1 0.0 -1.277518 2.319882 -0.731960 + 3 1 0.0 -1.647985 1.649802 0.710390 + 4 2 0.0 2.740434 -2.304142 2.071012 + 5 1 0.0 2.371580 -1.629880 2.710792 + 6 1 0.0 2.042891 -2.537110 1.393399 + 7 2 0.0 0.499379 0.298025 1.302547 + 8 1 0.0 -0.356883 0.561037 0.857981 + 9 1 0.0 0.312095 -0.383911 2.009575 + 10 2 0.0 -0.642215 -0.959652 -1.908036 + 11 1 0.0 -0.606823 -0.543719 -0.999329 + 12 1 0.0 0.033734 -1.694407 -1.964850 + 13 2 0.0 2.297569 -0.302917 -1.344200 + 14 1 0.0 1.925404 -0.329823 -2.271977 + 15 1 0.0 1.563621 -0.098605 -0.696452 + 16 2 0.0 0.575178 2.127069 -2.083820 + 17 1 0.0 0.532673 1.184612 -1.752204 + 18 1 0.0 1.517092 2.349803 -2.335193 diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/water.data b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/water.data new file mode 100644 index 0000000000..dbc80fc733 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/water.data @@ -0,0 +1,785 @@ +LAMMPS data file via BUILD_WATER.f + +768 atoms +2 atom types + + 0.0 19.7309 xlo xhi + 0.0 19.7309 ylo yhi + 0.0 19.7309 zlo zhi + 0.0 0.0 0.0 xy xz yz + +Masses + +1 1.00794 +2 15.9994 + +Atoms # atomic + + 1 2 0.0 8.146092 8.175816 9.503143 + 2 1 0.0 8.695513 7.381915 9.763635 + 3 1 0.0 7.445590 7.895530 8.846838 + 4 2 0.0 -0.648941 -2.340617 -6.986901 + 5 1 0.0 -1.261110 -3.117675 -7.133292 + 6 1 0.0 0.047713 -2.587406 -6.313277 + 7 2 0.0 1.457827 9.545324 1.240768 + 8 1 0.0 1.750316 9.523045 2.196777 + 9 1 0.0 1.719245 8.690652 0.792219 +10 2 0.0 3.050964 6.967016 9.109649 +11 1 0.0 3.119442 7.771068 9.700252 +12 1 0.0 3.453080 6.177573 9.573420 +13 2 0.0 5.411645 8.246592 1.238461 +14 1 0.0 5.042420 8.839551 0.522869 +15 1 0.0 4.748851 7.528694 1.451360 +16 2 0.0 -0.312447 4.555391 -4.768318 +17 1 0.0 0.555938 4.273801 -4.360133 +18 1 0.0 -0.136922 5.192778 -5.518603 +19 2 0.0 -2.746843 1.568327 -4.415606 +20 1 0.0 -1.894341 2.090891 -4.428560 +21 1 0.0 -2.702711 0.841498 -5.101005 +22 2 0.0 7.830666 -8.864947 -0.826576 +23 1 0.0 7.829396 -9.598479 -0.146923 +24 1 0.0 8.691264 -8.358901 -0.769222 +25 2 0.0 5.859306 -0.348997 3.613676 +26 1 0.0 5.903731 -1.320701 3.381689 +27 1 0.0 6.244709 0.190386 2.864989 +28 2 0.0 0.216545 3.043623 7.834498 +29 1 0.0 1.062774 2.566764 7.596799 +30 1 0.0 -0.316154 3.210819 7.004873 +31 2 0.0 7.317199 2.132506 -7.458793 +32 1 0.0 8.268678 2.438977 -7.486438 +33 1 0.0 6.908322 2.393222 -6.584238 +34 2 0.0 -4.489069 9.737456 -5.378497 +35 1 0.0 -3.915846 8.975169 -5.679051 +36 1 0.0 -3.915952 -9.292732 -4.953524 +37 2 0.0 -1.601990 -9.056354 5.986024 +38 1 0.0 -1.063218 -8.271736 5.679266 +39 1 0.0 -1.114855 -9.528398 6.720784 +40 2 0.0 -5.639013 2.992153 3.547275 +41 1 0.0 -5.043844 2.958397 2.744383 +42 1 0.0 -6.022792 2.084292 3.716097 +43 2 0.0 -0.552248 -4.307806 0.651525 +44 1 0.0 -0.568731 -5.269545 0.378054 +45 1 0.0 -1.322177 -4.121591 1.261880 +46 2 0.0 -4.070723 -1.892089 8.339834 +47 1 0.0 -4.406641 -2.708358 8.809796 +48 1 0.0 -3.617193 -1.291351 8.998183 +49 2 0.0 3.665194 -7.341317 -6.939547 +50 1 0.0 4.309453 -8.050832 -6.654031 +51 1 0.0 3.734576 -7.206284 -7.927956 +52 2 0.0 2.374664 -6.849559 -2.935218 +53 1 0.0 3.180464 -7.423653 -3.080486 +54 1 0.0 1.766832 -6.922032 -3.725969 +55 2 0.0 -4.552459 -6.461823 -6.117266 +56 1 0.0 -3.664306 -6.284179 -6.541091 +57 1 0.0 -4.455275 -7.179941 -5.428164 +58 2 0.0 -2.121390 -1.693805 2.414748 +59 1 0.0 -2.037666 -2.684947 2.311654 +60 1 0.0 -1.412169 -1.241366 1.874097 +61 2 0.0 1.988704 -9.356247 8.570822 +62 1 0.0 1.230994 -8.762854 8.842412 +63 1 0.0 1.658850 9.435420 8.475315 +64 2 0.0 -3.409299 6.436516 -4.652317 +65 1 0.0 -3.012075 5.959257 -3.868457 +66 1 0.0 -3.026182 7.358389 -4.710395 +67 2 0.0 -6.399535 5.640999 -7.697066 +68 1 0.0 -5.903897 4.799105 -7.910508 +69 1 0.0 -6.853846 5.978466 -8.521516 +70 2 0.0 -7.254331 -3.300686 -3.255012 +71 1 0.0 -7.802127 -2.465167 -3.297771 +72 1 0.0 -6.508803 -3.177302 -2.600059 +73 2 0.0 0.674346 -2.989249 5.966171 +74 1 0.0 1.260206 -2.248103 6.293997 +75 1 0.0 0.091964 -2.651540 5.226722 +76 2 0.0 -9.629974 4.871715 6.989957 +77 1 0.0 -9.595904 5.032189 7.976408 +78 1 0.0 -8.777844 4.441000 6.692702 +79 2 0.0 8.815069 4.809842 -7.012005 +80 1 0.0 9.489868 5.023925 -7.718273 +81 1 0.0 8.689892 5.604986 -6.418645 +82 2 0.0 -8.236796 2.863286 9.359241 +83 1 0.0 -8.261452 2.078400 -9.752465 +84 1 0.0 -7.780286 3.629863 9.810858 +85 2 0.0 -2.442904 -7.880466 -2.565553 +86 1 0.0 -1.699702 -7.233648 -2.736657 +87 1 0.0 -2.269993 -8.727442 -3.068279 +88 2 0.0 0.784306 1.886938 -1.544831 +89 1 0.0 0.370614 1.166947 -0.987631 +90 1 0.0 1.524116 1.499243 -2.094717 +91 2 0.0 -5.122708 -9.596547 9.805119 +92 1 0.0 -4.654734 9.400495 9.312659 +93 1 0.0 -4.466814 -9.113090 -9.346020 +94 2 0.0 3.646996 5.375810 -8.345535 +95 1 0.0 3.740407 6.115227 -7.678799 +96 1 0.0 2.736378 4.969945 -8.267765 +97 2 0.0 -4.525966 -4.803608 -1.527062 +98 1 0.0 -3.564429 -4.755876 -1.256565 +99 1 0.0 -4.995770 -5.487300 -0.968627 +100 2 0.0 -7.888477 0.962955 -6.906463 +101 1 0.0 -7.669991 1.057944 -7.877669 +102 1 0.0 -8.651010 0.325305 -6.797175 +103 2 0.0 -2.791735 4.221761 5.851349 +104 1 0.0 -2.395400 3.700634 6.607223 +105 1 0.0 -2.064496 4.699226 5.358246 +106 2 0.0 6.380223 7.145988 -2.043507 +107 1 0.0 6.604816 7.877112 -2.687724 +108 1 0.0 6.396842 7.506680 -1.110970 +109 2 0.0 6.324263 5.470732 6.300853 +110 1 0.0 6.164663 6.117189 7.046924 +111 1 0.0 5.835940 5.777449 5.483868 +112 2 0.0 -7.303614 1.201642 -2.417690 +113 1 0.0 -6.510124 0.623206 -2.606863 +114 1 0.0 -7.036984 2.163521 -2.478502 +115 2 0.0 -7.418771 9.022069 5.400086 +116 1 0.0 -7.403966 8.757654 6.364381 +117 1 0.0 -6.782475 8.446205 4.886756 +118 2 0.0 -1.124527 5.892657 3.708795 +119 1 0.0 -0.759406 5.034448 4.069578 +120 1 0.0 -1.088008 6.595305 4.419395 +121 2 0.0 7.862676 2.667454 8.141660 +122 1 0.0 7.870703 3.485347 8.716975 +123 1 0.0 7.562431 2.911500 7.219546 +124 2 0.0 -3.432235 4.549089 -9.835016 +125 1 0.0 -4.155623 5.024928 9.395551 +126 1 0.0 -2.803984 4.120810 9.246318 +127 2 0.0 9.308164 -1.464703 -7.164929 +128 1 0.0 9.474730 -1.990145 -6.330564 +129 1 0.0 8.669044 -1.963108 -7.750692 +130 2 0.0 -5.772827 -0.029641 1.579903 +131 1 0.0 -4.848102 0.019179 1.202410 +132 1 0.0 -6.429013 -0.166263 0.837775 +133 2 0.0 2.786796 -3.213622 2.212127 +134 1 0.0 2.304196 -3.992386 2.612907 +135 1 0.0 2.335610 -2.364571 2.486978 +136 2 0.0 5.143558 9.806757 -3.222747 +137 1 0.0 5.881948 -9.404640 -2.792696 +138 1 0.0 4.790817 9.130821 -2.575688 +139 2 0.0 -7.871195 3.421956 0.726159 +140 1 0.0 -8.367353 4.277970 0.871309 +141 1 0.0 -7.472189 3.419329 -0.190785 +142 2 0.0 -8.083693 -3.677550 4.327839 +143 1 0.0 -7.628094 -3.315249 3.514716 +144 1 0.0 -9.058546 -3.795703 4.138893 +145 2 0.0 8.708323 7.472737 2.766567 +146 1 0.0 8.190471 8.123070 3.322351 +147 1 0.0 9.597398 7.304380 3.192244 +148 2 0.0 2.144425 -8.829829 -1.081773 +149 1 0.0 1.901563 -8.884327 -2.050302 +150 1 0.0 1.538740 -9.423827 -0.552328 +151 2 0.0 0.628307 -5.429599 9.688035 +152 1 0.0 1.422720 -6.036432 9.713742 +153 1 0.0 0.776660 -4.715086 9.004322 +154 2 0.0 -5.930370 8.612388 -2.524866 +155 1 0.0 -6.547238 8.853755 -3.274009 +156 1 0.0 -5.707887 9.433149 -1.998697 +157 2 0.0 -9.270072 1.916333 2.981610 +158 1 0.0 -9.537950 1.348799 2.203056 +159 1 0.0 9.727661 2.563692 3.190076 +160 2 0.0 1.707058 0.129196 7.489601 +161 1 0.0 2.415723 0.775503 7.772587 +162 1 0.0 2.104489 -0.554131 6.877136 +163 2 0.0 9.247027 -0.305438 -4.153472 +164 1 0.0 9.255133 -1.302845 -4.224973 +165 1 0.0 9.363782 -0.038893 -3.196747 +166 2 0.0 -8.621631 -9.299146 2.494840 +167 1 0.0 -8.487351 -9.292756 3.485763 +168 1 0.0 -9.572306 -9.069956 2.285821 +169 2 0.0 5.102113 -7.126110 -2.308541 +170 1 0.0 4.886138 -8.058325 -2.598937 +171 1 0.0 6.046700 -7.089003 -1.982384 +172 2 0.0 5.133104 -7.455012 9.613800 +173 1 0.0 4.963233 -7.664664 8.650894 +174 1 0.0 5.847991 -6.759138 9.682324 +175 2 0.0 -7.357778 -5.085727 0.653667 +176 1 0.0 -7.893148 -5.606131 1.318919 +177 1 0.0 -6.401376 -5.374653 0.696294 +178 2 0.0 -1.698588 7.899402 8.616415 +179 1 0.0 -2.695834 7.931060 8.549340 +180 1 0.0 -1.436120 7.480145 9.485515 +181 2 0.0 4.116086 -4.920753 8.459567 +182 1 0.0 4.811257 -5.167047 7.784232 +183 1 0.0 3.991872 -3.928505 8.463386 +184 2 0.0 -4.431477 8.026773 2.024374 +185 1 0.0 -3.589613 7.584588 2.333790 +186 1 0.0 -5.003937 8.243923 2.815029 +187 2 0.0 -4.413204 5.329754 0.238133 +188 1 0.0 -4.809559 5.499234 1.140451 +189 1 0.0 -5.123696 4.993958 -0.380285 +190 2 0.0 -5.358914 2.470083 -8.403967 +191 1 0.0 -4.605309 2.199592 -7.804874 +192 1 0.0 -5.021452 2.569208 -9.340073 +193 2 0.0 6.618430 7.538342 -7.715023 +194 1 0.0 6.701058 6.964786 -8.530012 +195 1 0.0 5.907798 8.226326 -7.862267 +196 2 0.0 3.936896 4.145693 2.651834 +197 1 0.0 4.274548 3.479083 3.316380 +198 1 0.0 3.290906 4.764322 3.099043 +199 2 0.0 9.394972 -0.642165 7.293398 +200 1 0.0 -9.582162 -0.228934 7.804420 +201 1 0.0 9.020355 -1.409351 7.814059 +202 2 0.0 -8.595830 -6.770640 -9.352237 +203 1 0.0 -8.685624 -5.875901 -8.914768 +204 1 0.0 -9.176349 -7.432984 -8.878637 +205 2 0.0 0.876002 1.243773 -4.421983 +206 1 0.0 0.502946 0.975305 -5.310102 +207 1 0.0 1.671281 1.834274 -4.559241 +208 2 0.0 -7.448560 -4.533663 8.886024 +209 1 0.0 -8.209191 -4.690866 9.515888 +210 1 0.0 -6.726844 -4.024900 9.355371 +211 2 0.0 -8.116472 4.101557 4.482834 +212 1 0.0 -8.326429 3.887364 3.528875 +213 1 0.0 -7.621934 4.969513 4.528509 +214 2 0.0 9.087291 -7.502163 5.326608 +215 1 0.0 9.661746 -7.476452 6.144741 +216 1 0.0 8.819388 -6.571329 5.078058 +217 2 0.0 5.868089 -4.246555 -7.090597 +218 1 0.0 5.297481 -4.329382 -6.273563 +219 1 0.0 5.425287 -3.634421 -7.745745 +220 2 0.0 9.421949 -4.498548 7.297052 +221 1 0.0 8.838440 -5.178714 7.740776 +222 1 0.0 8.864048 -3.914573 6.707375 +223 2 0.0 6.698764 9.066894 7.181988 +224 1 0.0 5.820211 8.871518 6.746129 +225 1 0.0 7.180313 9.771181 6.660365 +226 2 0.0 -3.712577 -5.929718 3.881319 +227 1 0.0 -3.700617 -5.317478 3.090737 +228 1 0.0 -4.337025 -6.690469 3.704339 +229 2 0.0 7.273276 9.694908 3.594331 +230 1 0.0 6.677032 -9.239315 3.693679 +231 1 0.0 6.957844 9.136062 2.827394 +232 2 0.0 -7.759655 -7.439841 5.636521 +233 1 0.0 -8.279714 -8.193580 5.234755 +234 1 0.0 -7.264863 -6.954711 4.915530 +235 2 0.0 -4.015040 6.527266 4.848873 +236 1 0.0 -3.082725 6.172318 4.779590 +237 1 0.0 -4.549707 5.942806 5.459232 +238 2 0.0 -6.227861 3.572288 -5.186352 +239 1 0.0 -6.817031 3.475884 -4.384115 +240 1 0.0 -6.193620 2.703891 -5.681039 +241 2 0.0 -4.259415 -4.800757 9.795822 +242 1 0.0 -4.013172 -4.586617 8.850567 +243 1 0.0 -3.723027 -5.583753 -9.620066 +244 2 0.0 -0.023555 -6.771664 -4.594676 +245 1 0.0 0.813481 -7.315567 -4.535191 +246 1 0.0 -0.582301 -6.929684 -3.780531 +247 2 0.0 3.198847 0.966297 -2.637015 +248 1 0.0 2.457974 1.158101 -3.280690 +249 1 0.0 3.909862 1.663317 -2.729867 +250 2 0.0 7.405683 -1.158627 -9.342166 +251 1 0.0 6.457217 -0.890865 -9.172709 +252 1 0.0 8.010818 -0.644752 -8.734100 +253 2 0.0 -4.863641 -9.546506 6.927163 +254 1 0.0 -4.442015 9.783831 6.113642 +255 1 0.0 -4.230176 -9.613255 7.698050 +256 2 0.0 3.554390 -2.760560 -7.525742 +257 1 0.0 4.197761 -2.220737 -6.982912 +258 1 0.0 3.062352 -2.158887 -8.154939 +259 2 0.0 5.790796 4.342776 -2.657404 +260 1 0.0 6.081752 3.764874 -1.894925 +261 1 0.0 6.333443 4.123086 -3.468127 +262 2 0.0 9.077585 -5.107375 -2.867577 +263 1 0.0 8.790411 -4.250612 -2.439220 +264 1 0.0 8.433046 -5.832960 -2.626547 +265 2 0.0 8.430582 0.933430 0.349905 +266 1 0.0 8.244280 0.794876 -0.622769 +267 1 0.0 7.600787 1.255530 0.805636 +268 2 0.0 -7.101550 -8.934833 -6.853252 +269 1 0.0 -7.661523 -9.474065 -6.224237 +270 1 0.0 -6.320736 -8.551801 -6.359678 +271 2 0.0 7.462820 -4.360788 -0.135335 +272 1 0.0 6.952387 -3.672086 -0.650260 +273 1 0.0 7.158626 -4.357976 0.817271 +274 2 0.0 -7.573806 7.473411 2.699432 +275 1 0.0 -8.453263 7.644038 2.255088 +276 1 0.0 -7.404956 8.179945 3.386672 +277 2 0.0 9.110124 5.543813 9.611053 +278 1 0.0 9.763755 4.869367 9.267705 +279 1 0.0 9.116434 6.347230 9.015668 +280 2 0.0 3.871859 3.027359 9.719076 +281 1 0.0 3.959369 3.799889 9.090157 +282 1 0.0 3.685563 2.193720 9.199134 +283 2 0.0 7.750245 -6.674759 -4.620366 +284 1 0.0 8.408725 -6.623014 -5.371183 +285 1 0.0 7.615821 -5.763320 -4.231509 +286 2 0.0 4.022740 -6.755903 0.447577 +287 1 0.0 4.745458 -6.098102 0.235500 +288 1 0.0 3.271331 -6.646856 -0.203186 +289 2 0.0 1.337742 9.515378 -7.876257 +290 1 0.0 2.105829 8.889188 -8.010152 +291 1 0.0 1.537023 -9.343246 -8.322911 +292 2 0.0 -8.366464 -0.945224 -9.047274 +293 1 0.0 -8.934292 -0.185352 -8.730783 +294 1 0.0 -7.444493 -0.851398 -8.671553 +295 2 0.0 6.796349 -2.433627 7.273050 +296 1 0.0 6.225920 -1.873691 6.672149 +297 1 0.0 6.216506 -3.058280 7.796110 +298 2 0.0 6.029855 -7.158037 2.307396 +299 1 0.0 6.054712 -8.133167 2.087163 +300 1 0.0 6.392533 -6.633077 1.537408 +301 2 0.0 -2.801225 7.622347 -1.294480 +302 1 0.0 -2.760764 8.480277 -0.782309 +303 1 0.0 -2.327585 7.733102 -2.168207 +304 2 0.0 2.660795 -3.983464 -2.992304 +305 1 0.0 3.000453 -4.450746 -3.808564 +306 1 0.0 3.102390 -3.089872 -2.911760 +307 2 0.0 -9.637999 8.581355 7.280744 +308 1 0.0 9.244006 8.082383 7.455329 +309 1 0.0 -8.884242 7.931922 7.180310 +310 2 0.0 3.180759 0.156765 3.844718 +311 1 0.0 2.497145 0.469586 3.185314 +312 1 0.0 3.287966 -0.834566 3.768764 +313 2 0.0 4.433119 -8.866661 6.074526 +314 1 0.0 4.600341 -9.602598 6.730600 +315 1 0.0 4.423239 -9.242186 5.147766 +316 2 0.0 6.110623 1.966616 5.081876 +317 1 0.0 6.947708 2.095931 5.613446 +318 1 0.0 5.354098 1.749905 5.698890 +319 2 0.0 -3.929548 -2.356438 -5.030748 +320 1 0.0 -4.457271 -2.834068 -5.733156 +321 1 0.0 -4.529512 -1.732976 -4.529411 +322 2 0.0 -2.090869 -7.272756 0.987889 +323 1 0.0 -1.442905 -8.033841 1.017742 +324 1 0.0 -1.653683 -6.479206 0.564634 +325 2 0.0 -2.459980 -2.061770 6.125679 +326 1 0.0 -1.953251 -2.838250 5.751105 +327 1 0.0 -1.833155 -1.465248 6.626929 +328 2 0.0 -6.788122 5.323385 -3.171212 +329 1 0.0 -5.903059 5.712268 -2.915413 +330 1 0.0 -7.466263 5.549748 -2.472009 +331 2 0.0 -0.176237 -1.258054 -4.418823 +332 1 0.0 0.462430 -1.475519 -3.680708 +333 1 0.0 0.231696 -0.571986 -5.021236 +334 2 0.0 6.873923 4.792593 3.511261 +335 1 0.0 6.176717 5.465129 3.759454 +336 1 0.0 7.761961 5.087394 3.864079 +337 2 0.0 1.958748 7.192444 -3.148737 +338 1 0.0 1.005709 6.912889 -3.032269 +339 1 0.0 2.014095 8.190832 -3.161284 +340 2 0.0 -2.812414 0.663610 -0.065130 +341 1 0.0 -3.164274 0.466041 0.849835 +342 1 0.0 -1.829416 0.839773 -0.013359 +343 2 0.0 1.285095 -1.213281 -8.926999 +344 1 0.0 1.918044 -0.440211 -8.968695 +345 1 0.0 0.548660 -1.077225 -9.589685 +346 2 0.0 9.284252 -8.944012 -3.233563 +347 1 0.0 8.506420 -8.335960 -3.392464 +348 1 0.0 9.027028 -9.648316 -2.571906 +349 2 0.0 1.026062 6.687290 5.748419 +350 1 0.0 0.051248 6.475281 5.817630 +351 1 0.0 1.539612 6.103435 6.377211 +352 2 0.0 4.317142 6.835462 3.324124 +353 1 0.0 4.455392 6.944195 4.308534 +354 1 0.0 5.107247 6.369333 2.926057 +355 2 0.0 -4.869548 0.424979 -6.656699 +356 1 0.0 -5.682750 0.349545 -6.079627 +357 1 0.0 -5.021689 1.121826 -7.357597 +358 2 0.0 -7.606322 2.295211 6.680292 +359 1 0.0 -7.383543 1.888541 5.794296 +360 1 0.0 -8.439520 2.841745 6.596133 +361 2 0.0 6.568463 -1.532435 0.108478 +362 1 0.0 5.980321 -0.934506 0.653061 +363 1 0.0 6.149661 -1.686806 -0.786382 +364 2 0.0 -1.112442 -1.769848 -1.416762 +365 1 0.0 -1.162294 -1.505675 -2.379948 +366 1 0.0 -0.154367 -1.827461 -1.136098 +367 2 0.0 -1.345945 -6.303124 7.832518 +368 1 0.0 -2.221823 -6.608063 8.206483 +369 1 0.0 -0.886558 -5.714168 8.497419 +370 2 0.0 -9.458086 3.113072 -4.583654 +371 1 0.0 9.833051 3.642433 -3.858103 +372 1 0.0 -8.813456 2.464393 -4.179096 +373 2 0.0 -5.469477 7.055455 9.665181 +374 1 0.0 -4.526603 7.295811 -9.834984 +375 1 0.0 -5.509656 6.096837 9.383336 +376 2 0.0 -5.635593 -3.416325 3.009528 +377 1 0.0 -6.544023 -3.575720 2.623072 +378 1 0.0 -5.507285 -4.000147 3.811207 +379 2 0.0 0.090257 5.862392 -9.413984 +380 1 0.0 0.292515 6.516051 9.587610 +381 1 0.0 -0.583749 5.198827 -9.738635 +382 2 0.0 -8.891406 -0.882347 3.231834 +383 1 0.0 -8.341960 -0.123146 3.580722 +384 1 0.0 -9.803671 -0.848753 3.640054 +385 2 0.0 -2.336468 6.027634 -7.185886 +386 1 0.0 -1.603688 6.681302 -6.996809 +387 1 0.0 -2.958351 6.412196 -7.868069 +388 2 0.0 2.253219 -5.270065 5.273186 +389 1 0.0 1.598465 -5.325522 4.519381 +390 1 0.0 2.078302 -4.442365 5.806400 +391 2 0.0 0.749866 3.761148 4.025411 +392 1 0.0 0.044131 4.388740 4.354145 +393 1 0.0 1.589668 4.271455 3.840156 +394 2 0.0 0.058719 -5.317676 -7.261317 +395 1 0.0 0.046547 -4.860609 -6.371968 +396 1 0.0 -0.776009 -5.091893 -7.763563 +397 2 0.0 -0.780276 0.791576 4.351884 +398 1 0.0 0.036013 0.272672 4.605679 +399 1 0.0 -0.641438 1.758023 4.567994 +400 2 0.0 -5.068889 0.039612 6.124301 +401 1 0.0 -4.171327 -0.368663 6.290716 +402 1 0.0 -4.978440 0.786194 5.465185 +403 2 0.0 -9.317453 -6.539071 -0.860282 +404 1 0.0 -8.877151 -6.810862 -1.716006 +405 1 0.0 -9.584079 -7.355800 -0.348555 +406 2 0.0 1.466844 -9.703353 4.410279 +407 1 0.0 0.731342 9.366914 4.259747 +408 1 0.0 2.347105 9.597884 4.208862 +409 2 0.0 -2.566626 -0.128880 -9.534465 +410 1 0.0 -1.895767 -0.859772 -9.659946 +411 1 0.0 -3.183281 -0.103764 9.409558 +412 2 0.0 -9.093310 -5.991537 2.927458 +413 1 0.0 -9.489133 -6.623645 2.261303 +414 1 0.0 -9.825515 -5.481953 3.379343 +415 2 0.0 3.476298 -4.764137 -5.597214 +416 1 0.0 3.113871 -4.033587 -6.175956 +417 1 0.0 3.817811 -5.507048 -6.172933 +418 2 0.0 -0.196336 5.026832 0.428892 +419 1 0.0 0.461963 4.458281 0.922240 +420 1 0.0 -0.770368 5.517359 1.084536 +421 2 0.0 -9.664811 -3.225047 1.681090 +422 1 0.0 9.163429 -3.051783 1.287054 +423 1 0.0 -8.978787 -2.685812 1.192626 +424 2 0.0 5.878143 -3.213972 -3.508662 +425 1 0.0 6.871295 -3.101866 -3.475765 +426 1 0.0 5.644436 -3.920831 -4.176294 +427 2 0.0 6.936540 6.229052 -4.648912 +428 1 0.0 6.960295 6.356998 -5.640409 +429 1 0.0 5.990566 6.098064 -4.352307 +430 2 0.0 -8.875361 8.433170 -7.622522 +431 1 0.0 -9.176878 8.180155 -8.541799 +432 1 0.0 -8.164252 9.133388 -7.685902 +433 2 0.0 -8.960429 7.939382 -4.721064 +434 1 0.0 -9.612114 8.028855 -3.967870 +435 1 0.0 -8.998289 7.009056 -5.085839 +436 2 0.0 -8.412653 -0.928094 -0.235733 +437 1 0.0 -7.980981 -1.570696 0.397293 +438 1 0.0 -8.162090 0.006746 0.015845 +439 2 0.0 -5.446621 4.476118 6.490451 +440 1 0.0 -6.065906 5.131853 6.058598 +441 1 0.0 -4.883755 4.037863 5.789656 +442 2 0.0 -4.526831 -5.290946 1.285536 +443 1 0.0 -4.089361 -4.399626 1.166507 +444 1 0.0 -4.197234 -5.920615 0.582057 +445 2 0.0 3.000268 5.882226 -0.653164 +446 1 0.0 3.320318 4.977029 -0.932781 +447 1 0.0 3.221941 6.548703 -1.364971 +448 2 0.0 4.724913 0.302536 -9.456871 +449 1 0.0 3.863261 -0.143322 -9.699291 +450 1 0.0 5.124623 -0.154407 -8.662242 +451 2 0.0 -7.584899 -6.387555 -4.225738 +452 1 0.0 -7.357361 -5.457301 -3.937895 +453 1 0.0 -8.449105 -6.378816 -4.728801 +454 2 0.0 9.740005 3.747920 -1.823561 +455 1 0.0 -9.535142 3.466059 -2.667886 +456 1 0.0 -9.519766 4.542080 -1.439647 +457 2 0.0 4.384458 -2.258322 5.471334 +458 1 0.0 4.482899 -1.528602 6.147958 +459 1 0.0 3.961198 -1.890326 4.643428 +460 2 0.0 6.002497 0.613883 -4.801514 +461 1 0.0 6.454039 1.136452 -5.524723 +462 1 0.0 5.192541 1.109626 -4.488127 +463 2 0.0 5.978181 4.858329 -6.888922 +464 1 0.0 6.128913 4.649246 -5.922711 +465 1 0.0 5.109690 5.342866 -6.993552 +466 2 0.0 9.669363 8.796950 -0.469741 +467 1 0.0 9.222476 9.032155 0.393376 +468 1 0.0 -9.296001 8.178794 -0.291122 +469 2 0.0 -4.103366 -5.431198 7.023719 +470 1 0.0 -4.927234 -4.993813 6.663254 +471 1 0.0 -3.403288 -5.462497 6.310339 +472 2 0.0 3.701686 3.371320 -5.982586 +473 1 0.0 3.632450 4.027175 -6.734291 +474 1 0.0 3.226921 2.527254 -6.231887 +475 2 0.0 0.019939 -9.471047 -5.620556 +476 1 0.0 -0.127643 -8.649392 -6.171103 +477 1 0.0 -0.557286 9.519527 -5.965221 +478 2 0.0 -3.900892 4.285350 -2.688832 +479 1 0.0 -4.720367 4.056054 -2.163585 +480 1 0.0 -3.148067 4.485134 -2.061664 +481 2 0.0 -9.785483 -7.834236 -6.038113 +482 1 0.0 9.560885 -8.071786 -6.930155 +483 1 0.0 9.204597 -7.610043 -5.404875 +484 2 0.0 0.636994 -6.718220 1.547091 +485 1 0.0 0.208169 -6.988899 0.685208 +486 1 0.0 0.641337 -5.720776 1.618404 +487 2 0.0 4.636460 7.092764 -5.904051 +488 1 0.0 4.792782 7.461356 -6.820405 +489 1 0.0 5.021362 7.716505 -5.223759 +490 2 0.0 -7.892644 -2.139954 6.923376 +491 1 0.0 -8.749158 -1.629466 6.999453 +492 1 0.0 -7.139822 -1.581757 7.272195 +493 2 0.0 -6.920410 -5.015973 -6.734548 +494 1 0.0 -7.324962 -5.487325 -7.518234 +495 1 0.0 -7.638754 -4.547693 -6.220061 +496 2 0.0 5.374210 1.682544 -0.747411 +497 1 0.0 6.011735 1.805309 -1.507996 +498 1 0.0 4.960070 0.774027 -0.802953 +499 2 0.0 -0.867631 8.710880 3.343337 +500 1 0.0 0.064041 8.357396 3.259459 +501 1 0.0 -1.312564 8.693580 2.447940 +502 2 0.0 5.942948 -9.295135 -6.406698 +503 1 0.0 6.721824 -8.667986 -6.412700 +504 1 0.0 6.153739 9.647998 -5.827853 +505 2 0.0 8.162466 -9.289707 -8.450675 +506 1 0.0 8.094324 -8.352756 -8.793427 +507 1 0.0 8.802704 -9.806723 -9.018821 +508 2 0.0 6.074197 5.588351 0.997491 +509 1 0.0 6.214966 6.258138 1.726579 +510 1 0.0 5.118959 5.612437 0.702633 +511 2 0.0 1.154649 -0.659420 0.099565 +512 1 0.0 1.551042 -0.486708 -0.802124 +513 1 0.0 1.887545 -0.753874 0.773317 +514 2 0.0 6.400963 5.211357 9.489401 +515 1 0.0 5.802048 4.818291 -9.543744 +516 1 0.0 7.353414 5.003441 9.712128 +517 2 0.0 8.073922 -3.094983 4.038137 +518 1 0.0 7.674007 -3.431133 3.185453 +519 1 0.0 7.362565 -2.662556 4.592194 +520 2 0.0 -2.672207 3.632735 1.537366 +521 1 0.0 -3.140570 4.229505 0.885827 +522 1 0.0 -3.224490 2.814389 1.696401 +523 2 0.0 -2.401667 0.867477 6.631391 +524 1 0.0 -3.070485 1.375616 6.088733 +525 1 0.0 -1.653678 0.565082 6.040570 +526 2 0.0 -4.148572 -9.294840 -0.222844 +527 1 0.0 -4.647977 -8.467877 0.035470 +528 1 0.0 -3.607990 -9.614517 0.555345 +529 2 0.0 7.741721 -5.999161 -9.583093 +530 1 0.0 8.453928 -6.332126 -8.965116 +531 1 0.0 7.146408 -5.362277 -9.093215 +532 2 0.0 -4.566492 -1.391229 -1.097981 +533 1 0.0 -3.624199 -1.128435 -0.890562 +534 1 0.0 -4.716045 -1.343816 -2.085597 +535 2 0.0 1.767707 6.176714 -5.945167 +536 1 0.0 1.827964 7.083915 -5.528808 +537 1 0.0 2.256331 5.515562 -5.375847 +538 2 0.0 -7.754320 6.448400 -0.388657 +539 1 0.0 -8.162399 5.756174 0.206568 +540 1 0.0 -7.229787 5.998933 -1.111737 +541 2 0.0 -7.216562 6.599528 6.927787 +542 1 0.0 -6.930965 5.674770 7.179297 +543 1 0.0 -6.576311 7.262991 7.314951 +544 2 0.0 -3.210799 1.376868 3.069266 +545 1 0.0 -3.647001 0.745750 2.427846 +546 1 0.0 -2.941075 2.209747 2.585984 +547 2 0.0 -1.899788 -4.680197 -4.031667 +548 1 0.0 -1.424792 -3.866773 -4.367407 +549 1 0.0 -2.213668 -4.520376 -3.095753 +550 2 0.0 -1.368197 -8.654252 -9.205426 +551 1 0.0 -1.649366 -9.517834 -8.786893 +552 1 0.0 -0.668153 -8.221071 -8.637718 +553 2 0.0 6.409938 -5.096248 5.345428 +554 1 0.0 5.779633 -4.710580 6.019205 +555 1 0.0 7.217152 -5.457190 5.812468 +556 2 0.0 -5.463623 -3.065327 -7.988372 +557 1 0.0 -5.164973 -3.527312 -8.823464 +558 1 0.0 -4.906521 -2.247841 -7.842249 +559 2 0.0 -9.129716 -3.564718 -5.923817 +560 1 0.0 -9.605475 -3.025646 -6.618839 +561 1 0.0 -9.569057 -3.426383 -5.036211 +562 2 0.0 -1.306045 3.483277 -2.187652 +563 1 0.0 -1.317521 2.625198 -2.701041 +564 1 0.0 -1.746921 4.200492 -2.727309 +565 2 0.0 4.493734 0.432920 7.162944 +566 1 0.0 4.387574 1.425177 7.227417 +567 1 0.0 5.363592 0.163231 7.575998 +568 2 0.0 -1.540145 -3.501814 -9.540307 +569 1 0.0 -0.766366 -4.135098 -9.555037 +570 1 0.0 -1.278382 -2.666914 -9.056136 +571 2 0.0 -0.213936 -6.596434 -1.260748 +572 1 0.0 0.417849 -7.240900 -1.691458 +573 1 0.0 -0.641446 -6.028360 -1.963974 +574 2 0.0 -7.547599 -8.677182 -0.265295 +575 1 0.0 -7.891266 -9.330115 0.409665 +576 1 0.0 -8.217426 -7.945645 -0.392512 +577 2 0.0 3.857495 4.794498 7.546310 +578 1 0.0 3.414581 5.446790 8.161406 +579 1 0.0 4.442486 5.287792 6.902534 +580 2 0.0 -0.562608 -5.179646 4.794169 +581 1 0.0 -0.843278 -5.273528 3.838967 +582 1 0.0 -1.251270 -5.597758 5.386560 +583 2 0.0 4.360924 -3.275960 -0.124951 +584 1 0.0 3.494483 -3.292817 0.374044 +585 1 0.0 4.541590 -4.181087 -0.509795 +586 2 0.0 9.744953 -7.960508 8.038522 +587 1 0.0 -9.817657 -8.053313 7.057155 +588 1 0.0 -9.201343 -8.316332 8.546317 +589 2 0.0 1.419073 2.536121 1.317813 +590 1 0.0 0.731593 2.694004 0.608980 +591 1 0.0 2.331506 2.565517 0.909643 +592 2 0.0 3.786552 -0.121799 -6.348594 +593 1 0.0 3.154173 -0.896449 -6.352276 +594 1 0.0 4.723702 -0.457018 -6.251749 +595 2 0.0 -5.870062 -7.118455 8.550116 +596 1 0.0 -6.010467 -8.108071 8.580882 +597 1 0.0 -5.094312 -6.873625 9.131727 +598 2 0.0 2.934218 3.728937 -3.063100 +599 1 0.0 2.702521 3.094547 -2.325627 +600 1 0.0 2.236746 3.678122 -3.777908 +601 2 0.0 -0.404232 3.127205 -8.148191 +602 1 0.0 -1.306196 2.697391 -8.106706 +603 1 0.0 0.254690 2.482531 -8.535770 +604 2 0.0 -1.148565 7.885646 -3.469412 +605 1 0.0 -0.506952 8.603494 -3.199176 +606 1 0.0 -1.398448 7.342824 -2.667599 +607 2 0.0 5.713284 9.362029 -9.682151 +608 1 0.0 5.957776 -9.740643 -8.943497 +609 1 0.0 6.142050 9.665228 9.197687 +610 2 0.0 1.491357 6.825538 2.163088 +611 1 0.0 1.660452 7.541321 2.840630 +612 1 0.0 1.444050 7.233930 1.251508 +613 2 0.0 3.134732 -9.203705 -4.926177 +614 1 0.0 2.415855 -9.167812 -4.231967 +615 1 0.0 3.818068 -8.499040 -4.735128 +616 2 0.0 -4.288759 -7.218257 -8.708826 +617 1 0.0 -4.946448 -7.968835 -8.644972 +618 1 0.0 -3.493046 -7.516277 -9.236106 +619 2 0.0 0.899046 -1.522513 3.647752 +620 1 0.0 1.601420 -0.811026 3.626369 +621 1 0.0 1.047042 -2.113248 4.440929 +622 2 0.0 9.606280 1.204683 -9.123393 +623 1 0.0 9.128286 2.070553 -9.271017 +624 1 0.0 -9.482647 1.046202 9.857255 +625 2 0.0 9.184315 -3.599434 -9.382440 +626 1 0.0 9.673820 -3.715253 -8.518166 +627 1 0.0 8.893590 -4.493487 -9.723246 +628 2 0.0 3.565391 -8.165977 3.486427 +629 1 0.0 3.899669 -8.616004 4.314517 +630 1 0.0 2.681480 -8.556186 3.228671 +631 2 0.0 -5.453383 -0.619622 -9.168003 +632 1 0.0 -6.096369 0.064778 -8.824248 +633 1 0.0 -4.890639 -0.956988 -8.413349 +634 2 0.0 -4.998375 2.051672 8.551119 +635 1 0.0 -5.568849 1.781513 9.326731 +636 1 0.0 -4.950325 1.298952 7.894534 +637 2 0.0 5.944265 -3.797362 2.292083 +638 1 0.0 6.248616 -4.628109 1.826004 +639 1 0.0 5.531905 -3.174315 1.627424 +640 2 0.0 -5.459638 -7.814248 2.455630 +641 1 0.0 -5.945488 -7.073422 2.919449 +642 1 0.0 -4.497948 -7.563749 2.344268 +643 2 0.0 1.884861 -5.109989 -0.420513 +644 1 0.0 2.006072 -4.938730 -1.398254 +645 1 0.0 1.174218 -5.801095 -0.288763 +646 2 0.0 -5.674425 -7.303301 -1.992769 +647 1 0.0 -5.719494 -7.970667 -1.249404 +648 1 0.0 -6.239066 -6.510426 -1.763573 +649 2 0.0 -1.293020 0.608890 -6.792698 +650 1 0.0 -0.545594 1.140933 -6.394848 +651 1 0.0 -0.948657 -0.283675 -7.083802 +652 2 0.0 -0.624308 -1.493986 8.545425 +653 1 0.0 0.033181 -1.073413 7.920264 +654 1 0.0 -1.511177 -1.575934 8.090729 +655 2 0.0 8.691683 -7.823837 2.352285 +656 1 0.0 9.392671 -8.505384 2.142265 +657 1 0.0 8.692224 -7.116425 1.645484 +658 2 0.0 -1.952947 8.897197 -7.704368 +659 1 0.0 -2.561741 8.850762 -8.496336 +660 1 0.0 -1.840753 9.851000 -7.425669 +661 2 0.0 9.790596 5.336687 1.442731 +662 1 0.0 9.577289 6.205698 1.889184 +663 1 0.0 8.946194 4.821734 1.295056 +664 2 0.0 -6.392568 -0.720599 -4.377259 +665 1 0.0 -6.266328 -1.244265 -3.534741 +666 1 0.0 -7.091508 -1.160199 -4.941381 +667 2 0.0 0.373017 7.694447 -0.626037 +668 1 0.0 -0.102239 7.336748 0.177817 +669 1 0.0 1.285191 8.007805 -0.361946 +670 2 0.0 1.936090 1.629205 -7.824072 +671 1 0.0 2.593176 0.942590 -8.135195 +672 1 0.0 1.851750 1.582912 -6.828711 +673 2 0.0 2.542080 -2.537819 8.209340 +674 1 0.0 2.073423 -2.089998 8.970797 +675 1 0.0 3.518825 -2.327085 8.248835 +676 2 0.0 -2.037549 -7.180008 -6.924573 +677 1 0.0 -2.705699 -7.810255 -6.529144 +678 1 0.0 -1.665969 -6.593522 -6.204877 +679 2 0.0 3.499988 -1.490533 -3.827849 +680 1 0.0 3.643479 -2.289932 -3.244435 +681 1 0.0 4.005752 -0.711839 -3.456583 +682 2 0.0 2.976770 2.217011 5.591272 +683 1 0.0 3.129689 1.423622 5.002077 +684 1 0.0 3.018203 1.933594 6.549373 +685 2 0.0 5.951528 2.145151 2.116645 +686 1 0.0 5.875687 3.142262 2.112398 +687 1 0.0 5.253045 1.760315 2.719989 +688 2 0.0 -7.704530 8.875539 9.420313 +689 1 0.0 -6.729879 8.878292 9.196601 +690 1 0.0 -7.856232 8.326998 -9.488296 +691 2 0.0 7.884819 1.732905 -2.710871 +692 1 0.0 8.050732 2.233910 -3.560263 +693 1 0.0 8.540220 2.028744 -2.015940 +694 2 0.0 8.582664 0.012687 4.566386 +695 1 0.0 8.270897 -0.693864 5.201671 +696 1 0.0 9.146351 0.677026 5.057213 +697 2 0.0 3.892730 -0.590689 -0.156211 +698 1 0.0 3.833727 0.135981 0.528237 +699 1 0.0 3.370773 -1.384868 0.154982 +700 2 0.0 6.198942 -1.590434 -6.404031 +701 1 0.0 6.371520 -2.178077 -5.613530 +702 1 0.0 5.512945 -2.017316 -6.993251 +703 2 0.0 -4.362625 -9.822350 4.221312 +704 1 0.0 -3.850240 -9.024827 3.902850 +705 1 0.0 -5.037811 -9.535182 4.900766 +706 2 0.0 -2.906446 -4.446404 -7.030401 +707 1 0.0 -2.708927 -5.391640 -7.290239 +708 1 0.0 -2.707116 -4.319225 -6.058756 +709 2 0.0 -1.643268 9.451290 0.666300 +710 1 0.0 -1.905310 9.156012 1.585074 +711 1 0.0 -0.797212 8.991235 0.396968 +712 2 0.0 -5.115127 2.559399 0.630311 +713 1 0.0 -5.057170 1.762251 0.029314 +714 1 0.0 -4.334301 3.161089 0.462143 +715 2 0.0 9.696324 6.350811 -2.610263 +716 1 0.0 9.480896 7.118593 -2.006853 +717 1 0.0 -9.141013 5.974665 -2.365034 +718 2 0.0 -5.862573 -3.638541 5.948732 +719 1 0.0 -5.979396 -2.706039 6.290481 +720 1 0.0 -6.749375 -4.100323 5.930298 +721 2 0.0 1.135919 -7.172323 7.110141 +722 1 0.0 0.355559 -6.585093 6.895204 +723 1 0.0 1.816291 -7.102825 6.380576 +724 2 0.0 3.544529 8.527325 -1.205607 +725 1 0.0 3.766522 9.084743 -2.005610 +726 1 0.0 2.904714 9.024846 -0.619852 +727 2 0.0 8.327165 8.952148 -6.070697 +728 1 0.0 7.614462 9.592112 -6.357926 +729 1 0.0 8.081757 8.027425 -6.361664 +730 2 0.0 7.054117 -6.971004 7.716356 +731 1 0.0 6.275752 -7.593400 7.798637 +732 1 0.0 7.704558 -7.336904 7.050740 +733 2 0.0 8.896396 -2.349278 -2.015362 +734 1 0.0 8.083769 -2.900269 -2.205219 +735 1 0.0 9.211029 -2.529504 -1.083415 +736 2 0.0 -1.646867 7.793483 5.793610 +737 1 0.0 -1.534382 8.038011 6.756705 +738 1 0.0 -0.752487 7.592114 5.394191 +739 2 0.0 -9.438580 6.601830 4.840975 +740 1 0.0 -9.771615 5.988721 5.557345 +741 1 0.0 -9.090929 6.061388 4.074775 +742 2 0.0 4.343136 7.744506 6.688535 +743 1 0.0 3.608899 7.080514 6.547077 +744 1 0.0 4.025369 8.467083 7.302462 +745 2 0.0 -3.054340 2.768169 -6.940667 +746 1 0.0 -3.152662 3.382358 -7.723677 +747 1 0.0 -3.804881 2.924027 -6.298486 +748 2 0.0 -8.594168 3.556138 -7.737653 +749 1 0.0 -8.773203 4.475556 -7.387486 +750 1 0.0 -7.777622 3.184404 -7.295989 +751 2 0.0 8.585571 -5.116291 -6.989340 +752 1 0.0 9.092254 -4.306698 -6.692977 +753 1 0.0 7.988593 -5.425383 -6.249016 +754 2 0.0 -5.897007 7.402459 -5.399563 +755 1 0.0 -5.002266 7.047487 -5.128577 +756 1 0.0 -5.888173 8.401212 -5.350437 +757 2 0.0 9.042980 2.606157 5.259188 +758 1 0.0 8.468486 3.418297 5.361094 +759 1 0.0 9.731869 2.771605 4.553455 +760 2 0.0 -7.766789 -9.246336 -3.453035 +761 1 0.0 -7.533139 9.547163 -3.194636 +762 1 0.0 -7.143066 -8.610103 -2.998966 +763 2 0.0 -7.374246 0.236145 8.416042 +764 1 0.0 -7.906872 0.650781 9.153868 +765 1 0.0 -7.983938 -0.010426 7.662730 +766 2 0.0 8.295453 -2.789003 -4.684871 +767 1 0.0 9.282659 -2.923191 -4.598742 +768 1 0.0 8.104543 -2.225449 -5.488587 diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/water.data-12 b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/water.data-12 new file mode 100644 index 0000000000..7f48b57008 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/water.data-12 @@ -0,0 +1,28 @@ +Generated by RuNNerUC, original comment lines: 4.9327 + +12 atoms +2 atom types + +-10.0 3.0 xlo xhi +-10.0 3.0 ylo yhi +-10.0 3.0 zlo zhi + +Masses + +1 1.0079 +2 15.9994 + +Atoms + + 1 2 0.0 0.734968 -2.075503 2.093259 + 2 1 0.0 -0.150954 -1.621777 2.189569 + 3 1 0.0 1.110712 -2.268840 -1.933123 + 4 2 0.0 -1.961861 1.605897 -0.329587 + 5 1 0.0 -1.259205 2.302559 -0.474285 + 6 1 0.0 -1.545266 0.790954 0.073297 + 7 2 0.0 -1.676959 -0.790916 1.785121 + 8 1 0.0 -2.374457 -0.580287 -2.462661 + 9 1 0.0 -1.755449 -0.150063 1.021480 + 10 2 0.0 0.333928 -0.201711 -0.547698 + 11 1 0.0 0.900045 0.522343 -0.153673 + 12 1 0.0 -0.615876 0.107266 -0.596754 diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/water.data-36np b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/water.data-36np new file mode 100644 index 0000000000..5501c0d17a --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/water.data-36np @@ -0,0 +1,52 @@ +Generated by RuNNerUC, original comment lines: 7.1142 + +36 atoms +2 atom types + +-4.0 4.0 xlo xhi +-4.0 4.0 ylo yhi +-4.0 4.0 zlo zhi + +Masses + +1 1.0079 +2 15.9994 + +Atoms + + 1 2 0.0 0.544077 -3.475781 -2.618007 + 2 1 0.0 1.081703 -3.556415 -1.778688 + 3 1 0.0 1.083753 -3.004392 -3.315533 + 4 2 0.0 -1.191307 2.646627 1.223969 + 5 1 0.0 -1.724920 2.459640 0.399170 + 6 1 0.0 -0.719194 3.522487 1.124081 + 7 2 0.0 -2.931925 1.598787 -3.456225 + 8 1 0.0 -2.428998 1.041042 2.997688 + 9 1 0.0 -3.038337 1.089462 -2.602255 + 10 2 0.0 -2.947261 -1.617169 -1.266127 + 11 1 0.0 -2.241175 -2.258399 -0.965683 + 12 1 0.0 -2.823269 -1.416117 -2.237829 + 13 2 0.0 2.058883 -2.737490 0.983363 + 14 1 0.0 1.934859 -3.121965 0.068597 + 15 1 0.0 2.139471 -3.479642 1.648732 + 16 2 0.0 2.533993 -0.743316 3.466309 + 17 1 0.0 2.483157 0.058869 2.871402 + 18 1 0.0 2.962327 -0.488699 -2.780889 + 19 2 0.0 2.592498 1.794439 -0.178947 + 20 1 0.0 2.122268 1.276868 -0.893792 + 21 1 0.0 1.918028 2.261622 0.392743 + 22 2 0.0 -1.135168 -0.397887 2.351273 + 23 1 0.0 -1.102596 -0.145078 3.318241 + 24 1 0.0 -0.237429 -0.731470 2.063547 + 25 2 0.0 -0.359413 0.081378 -1.756088 + 26 1 0.0 -1.161017 0.672602 -1.844886 + 27 1 0.0 0.447276 0.640221 -1.563866 + 28 2 0.0 -2.457273 -2.790500 3.260410 + 29 1 0.0 -3.151585 -3.426150 -3.516333 + 30 1 0.0 -2.501820 -1.939593 -3.330369 + 31 2 0.0 1.659226 1.974005 2.566723 + 32 1 0.0 1.365996 1.154625 2.074144 + 33 1 0.0 2.578998 2.230303 2.269518 + 34 2 0.0 -0.395367 -2.086709 -0.067560 + 35 1 0.0 -0.713219 -2.709677 0.647199 + 36 1 0.0 -1.068895 -1.359421 -0.199518 diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/water.data-36p b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/water.data-36p new file mode 100644 index 0000000000..ef19c5b37a --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/water.data-36p @@ -0,0 +1,55 @@ +Generated by RuNNerUC, original comment lines: 7.1142 + +36 atoms +2 atom types + +#-4.0 4.0 xlo xhi +#-4.0 4.0 ylo yhi +#-4.0 4.0 zlo zhi +0.0 7.1142 xlo xhi +0.0 7.1142 ylo yhi +0.0 7.1142 zlo zhi + +Masses + +1 1.0079 +2 15.9994 + +Atoms + + 1 2 0.0 0.544077 -3.475781 -2.618007 + 2 1 0.0 1.081703 -3.556415 -1.778688 + 3 1 0.0 1.083753 -3.004392 -3.315533 + 4 2 0.0 -1.191307 2.646627 1.223969 + 5 1 0.0 -1.724920 2.459640 0.399170 + 6 1 0.0 -0.719194 3.522487 1.124081 + 7 2 0.0 -2.931925 1.598787 -3.456225 + 8 1 0.0 -2.428998 1.041042 2.997688 + 9 1 0.0 -3.038337 1.089462 -2.602255 + 10 2 0.0 -2.947261 -1.617169 -1.266127 + 11 1 0.0 -2.241175 -2.258399 -0.965683 + 12 1 0.0 -2.823269 -1.416117 -2.237829 + 13 2 0.0 2.058883 -2.737490 0.983363 + 14 1 0.0 1.934859 -3.121965 0.068597 + 15 1 0.0 2.139471 -3.479642 1.648732 + 16 2 0.0 2.533993 -0.743316 3.466309 + 17 1 0.0 2.483157 0.058869 2.871402 + 18 1 0.0 2.962327 -0.488699 -2.780889 + 19 2 0.0 2.592498 1.794439 -0.178947 + 20 1 0.0 2.122268 1.276868 -0.893792 + 21 1 0.0 1.918028 2.261622 0.392743 + 22 2 0.0 -1.135168 -0.397887 2.351273 + 23 1 0.0 -1.102596 -0.145078 3.318241 + 24 1 0.0 -0.237429 -0.731470 2.063547 + 25 2 0.0 -0.359413 0.081378 -1.756088 + 26 1 0.0 -1.161017 0.672602 -1.844886 + 27 1 0.0 0.447276 0.640221 -1.563866 + 28 2 0.0 -2.457273 -2.790500 3.260410 + 29 1 0.0 -3.151585 -3.426150 -3.516333 + 30 1 0.0 -2.501820 -1.939593 -3.330369 + 31 2 0.0 1.659226 1.974005 2.566723 + 32 1 0.0 1.365996 1.154625 2.074144 + 33 1 0.0 2.578998 2.230303 2.269518 + 34 2 0.0 -0.395367 -2.086709 -0.067560 + 35 1 0.0 -0.713219 -2.709677 0.647199 + 36 1 0.0 -1.068895 -1.359421 -0.199518 diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/water.data-h2o-12 b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/water.data-h2o-12 new file mode 100644 index 0000000000..384c87d63d --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/water.data-h2o-12 @@ -0,0 +1,25 @@ +Generated by RuNNerUC, original comment lines: 4.9327 + +12 atoms +2 atom types + + +Masses + +1 1.0079 +2 15.9994 + +Atoms + + 1 2 0.0 0.734968 -2.075503 2.093259 + 2 1 0.0 -0.150954 -1.621777 2.189569 + 3 1 0.0 1.110712 -2.268840 -1.933123 + 4 2 0.0 -1.961861 1.605897 -0.329587 + 5 1 0.0 -1.259205 2.302559 -0.474285 + 6 1 0.0 -1.545266 0.790954 0.073297 + 7 2 0.0 -1.676959 -0.790916 1.785121 + 8 1 0.0 -2.374457 -0.580287 -2.462661 + 9 1 0.0 -1.755449 -0.150063 1.021480 + 10 2 0.0 0.333928 -0.201711 -0.547698 + 11 1 0.0 0.900045 0.522343 -0.153673 + 12 1 0.0 -0.615876 0.107266 -0.596754 diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/water.data-h2o-192 b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/water.data-h2o-192 new file mode 100644 index 0000000000..91288fca54 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/water.data-h2o-192 @@ -0,0 +1,205 @@ +Generated by RuNNerUC, original comment lines: 12.4297 + +192 atoms +2 atom types + + +Masses + +1 1.0079 +2 15.9994 + +Atoms + + 1 2 0.0 -1.684799 -6.060277 0.103358 + 2 1 0.0 -2.004773 5.443139 0.302580 + 3 1 0.0 -1.312084 -5.650143 0.935748 + 4 2 0.0 -2.881779 -0.560467 -0.019653 + 5 1 0.0 -3.243064 -1.437590 -0.336082 + 6 1 0.0 -2.169216 -0.247440 -0.647561 + 7 2 0.0 -2.130460 1.097485 5.423893 + 8 1 0.0 -2.707652 0.408407 4.985692 + 9 1 0.0 -2.209338 1.962438 4.928278 + 10 2 0.0 -1.088161 -2.968607 -2.835601 + 11 1 0.0 -0.497730 -3.558695 -2.284977 + 12 1 0.0 -2.011871 -2.970532 -2.452513 + 13 2 0.0 -4.696679 1.799700 -4.090380 + 14 1 0.0 -5.267386 1.498846 -3.326325 + 15 1 0.0 -3.815885 1.327551 -4.054630 + 16 2 0.0 -4.114973 4.760104 -3.584536 + 17 1 0.0 -4.613670 5.150158 -4.358589 + 18 1 0.0 -3.132148 4.809045 -3.762468 + 19 2 0.0 -2.455172 -5.434441 -3.774117 + 20 1 0.0 -2.963017 -5.039298 -4.539594 + 21 1 0.0 -1.501554 -5.136577 -3.817591 + 22 2 0.0 3.303917 -6.166988 4.876182 + 23 1 0.0 2.708005 -5.899993 5.633548 + 24 1 0.0 4.055082 5.702086 5.224744 + 25 2 0.0 6.174471 4.479508 3.389573 + 26 1 0.0 -5.397281 4.968662 3.546802 + 27 1 0.0 5.552766 5.058159 2.861702 + 28 2 0.0 -2.458357 5.798269 2.870581 + 29 1 0.0 -1.785664 5.708389 2.136139 + 30 1 0.0 -3.248174 -6.116087 2.537939 + 31 2 0.0 -4.522279 2.704990 1.328500 + 32 1 0.0 -4.538914 1.993212 0.626293 + 33 1 0.0 -3.987065 2.388221 2.111573 + 34 2 0.0 1.341880 -2.473928 2.924941 + 35 1 0.0 2.102513 -2.870369 3.439015 + 36 1 0.0 1.420573 -1.477037 2.928909 + 37 2 0.0 4.362379 1.478700 1.575016 + 38 1 0.0 4.399797 0.649150 2.132192 + 39 1 0.0 3.419370 1.808577 1.531262 + 40 2 0.0 4.195528 5.785078 -1.753438 + 41 1 0.0 4.499475 5.118004 -2.433606 + 42 1 0.0 3.981015 5.314382 -0.897617 + 43 2 0.0 -6.112761 -2.722499 1.589009 + 44 1 0.0 -5.905215 -2.106175 0.829358 + 45 1 0.0 -5.388459 -2.660800 2.275726 + 46 2 0.0 4.420255 -2.565694 3.975853 + 47 1 0.0 3.537424 -2.602078 3.507573 + 48 1 0.0 4.692381 -1.611536 4.100470 + 49 2 0.0 2.251191 -3.794097 -2.869020 + 50 1 0.0 2.621973 -3.726174 -3.795253 + 51 1 0.0 2.746460 -4.500010 -2.362666 + 52 2 0.0 2.107228 -1.486141 -4.368072 + 53 1 0.0 1.319627 -1.916090 -3.926679 + 54 1 0.0 2.911949 -2.068922 -4.254978 + 55 2 0.0 -6.098648 -5.773346 0.752384 + 56 1 0.0 -5.987073 -5.172163 -0.038900 + 57 1 0.0 -6.199880 -5.220412 1.579437 + 58 2 0.0 1.741833 -0.351918 -0.236489 + 59 1 0.0 1.014339 0.121871 -0.732752 + 60 1 0.0 1.486445 -1.309763 -0.104925 + 61 2 0.0 -3.183464 -5.394994 5.460639 + 62 1 0.0 -2.342848 -4.932890 5.178106 + 63 1 0.0 -3.971865 -4.924167 5.064727 + 64 2 0.0 -4.859859 -3.232809 5.157996 + 65 1 0.0 -5.672482 -2.703055 4.915088 + 66 1 0.0 -4.575433 -2.999338 6.087831 + 67 2 0.0 5.092713 -5.571901 -4.906986 + 68 1 0.0 6.069415 -5.425610 -5.063998 + 69 1 0.0 4.584497 -5.350548 -5.739284 + 70 2 0.0 0.215597 2.622788 -6.059661 + 71 1 0.0 -0.503799 2.818436 5.703522 + 72 1 0.0 0.529508 1.680372 -6.175036 + 73 2 0.0 5.126466 3.320205 -3.330533 + 74 1 0.0 5.692113 2.622281 -2.891277 + 75 1 0.0 5.711238 3.949734 -3.842134 + 76 2 0.0 -5.414261 -0.053970 2.447626 + 77 1 0.0 -5.963211 0.304734 1.692652 + 78 1 0.0 -5.678641 0.401463 3.297735 + 79 2 0.0 6.159585 1.248308 -1.079355 + 80 1 0.0 6.185027 2.007231 -1.730039 + 81 1 0.0 5.413576 1.391692 -0.429039 + 82 2 0.0 1.725733 5.472273 -0.629721 + 83 1 0.0 0.857272 5.405113 -0.138534 + 84 1 0.0 2.434604 5.807488 -0.009130 + 85 2 0.0 0.828033 2.829222 3.739893 + 86 1 0.0 0.869621 2.665701 4.725556 + 87 1 0.0 1.752530 2.808418 3.359272 + 88 2 0.0 -5.425616 1.927664 5.000717 + 89 1 0.0 -5.015089 2.839464 4.991322 + 90 1 0.0 -6.120569 1.882398 5.718346 + 91 2 0.0 1.902244 5.866846 2.457404 + 92 1 0.0 1.861895 -6.076935 3.330498 + 93 1 0.0 2.849168 5.834122 2.137615 + 94 2 0.0 6.133369 -2.264550 -4.384985 + 95 1 0.0 -5.843429 -2.027755 -3.525424 + 96 1 0.0 -5.737182 -2.925770 -4.885169 + 97 2 0.0 2.371385 6.070309 -4.782287 + 98 1 0.0 2.648388 5.326323 -4.174213 + 99 1 0.0 2.954078 -5.562773 -4.621251 + 100 2 0.0 -3.326326 -3.153349 0.913007 + 101 1 0.0 -4.198156 -3.059396 0.432292 + 102 1 0.0 -3.489607 -3.168909 1.899464 + 103 2 0.0 -2.175096 3.698318 -0.138868 + 104 1 0.0 -1.566908 2.974916 -0.465665 + 105 1 0.0 -2.094672 3.777839 0.854715 + 106 2 0.0 -0.890081 -1.780517 5.722169 + 107 1 0.0 -0.151938 -1.899207 5.058048 + 108 1 0.0 -1.722994 -2.211788 5.375382 + 109 2 0.0 -2.156232 3.861395 5.471527 + 110 1 0.0 -2.929867 4.037608 6.080162 + 111 1 0.0 -2.449244 3.265233 4.724041 + 112 2 0.0 3.520437 2.002611 5.775008 + 113 1 0.0 4.517416 1.925662 5.785595 + 114 1 0.0 3.254700 2.821151 5.265719 + 115 2 0.0 4.289063 -2.339736 -0.648419 + 116 1 0.0 4.864289 -1.820379 -1.280387 + 117 1 0.0 3.697673 -1.711439 -0.142948 + 118 2 0.0 0.826767 2.414669 0.780118 + 119 1 0.0 0.085812 2.770288 1.349786 + 120 1 0.0 0.440828 1.904142 0.011735 + 121 2 0.0 0.763649 -3.900163 5.373770 + 122 1 0.0 0.034103 -4.577614 5.279843 + 123 1 0.0 0.520885 -3.246042 6.090143 + 124 2 0.0 1.682608 2.183830 -2.188396 + 125 1 0.0 1.104204 1.614168 -2.772292 + 126 1 0.0 1.113365 2.842317 -1.696098 + 127 2 0.0 -1.865852 0.476611 -3.361031 + 128 1 0.0 -2.590150 -0.200353 -3.491845 + 129 1 0.0 -2.253618 1.396165 -3.424733 + 130 2 0.0 -5.451384 4.959717 6.032314 + 131 1 0.0 -5.379749 4.445625 5.177576 + 132 1 0.0 -6.109154 5.704401 5.919248 + 133 2 0.0 -2.640019 -0.078671 2.761108 + 134 1 0.0 -2.601296 0.270220 1.824745 + 135 1 0.0 -3.193034 0.536224 3.323316 + 136 2 0.0 1.482256 -0.366755 4.667777 + 137 1 0.0 1.837862 0.229030 3.947648 + 138 1 0.0 2.024971 -0.245552 5.498902 + 139 2 0.0 -0.738929 4.388469 -3.143530 + 140 1 0.0 -0.582944 3.548192 -3.662764 + 141 1 0.0 -0.214216 4.356875 -2.292838 + 142 2 0.0 -3.715003 -1.014868 -5.330166 + 143 1 0.0 -3.214790 -0.541642 -4.605015 + 144 1 0.0 -3.082567 -1.263580 -6.063764 + 145 2 0.0 0.400215 -4.090087 -0.711806 + 146 1 0.0 0.645050 -4.193102 0.252270 + 147 1 0.0 0.868948 -4.789529 -1.251316 + 148 2 0.0 -5.629291 -3.974186 -1.660954 + 149 1 0.0 -4.947003 -4.382179 -2.267605 + 150 1 0.0 -5.413299 -3.008283 -1.518202 + 151 2 0.0 4.093899 -4.648511 2.029597 + 152 1 0.0 3.403667 -4.364663 2.695186 + 153 1 0.0 4.159260 -5.646345 2.022135 + 154 2 0.0 5.435511 -0.134973 5.979386 + 155 1 0.0 5.179388 -1.100297 5.928876 + 156 1 0.0 5.873838 0.138811 5.123284 + 157 2 0.0 -0.270620 5.816377 4.901602 + 158 1 0.0 0.394341 -5.866405 4.902490 + 159 1 0.0 -0.858091 5.892180 5.707289 + 160 2 0.0 -0.528477 -1.111305 1.429879 + 161 1 0.0 -1.197408 -0.606002 0.884718 + 162 1 0.0 -0.718780 -2.090997 1.366725 + 163 2 0.0 -5.635860 4.252550 -1.351189 + 164 1 0.0 -6.073457 4.823935 -0.656906 + 165 1 0.0 -5.631624 4.736056 -2.226520 + 166 2 0.0 -1.568994 2.488742 2.497858 + 167 1 0.0 -2.330183 2.917372 2.984547 + 168 1 0.0 -1.822093 2.348533 1.540631 + 169 2 0.0 4.228264 3.998557 0.334220 + 170 1 0.0 4.789327 4.433971 1.038225 + 171 1 0.0 4.818879 3.644218 -0.390775 + 172 2 0.0 -0.412904 -4.912596 2.410280 + 173 1 0.0 -0.927616 -5.204995 3.216242 + 174 1 0.0 -0.457189 -5.625054 1.709964 + 175 2 0.0 5.895860 -5.408636 4.309900 + 176 1 0.0 5.437813 6.198653 3.972410 + 177 1 0.0 -6.100726 -5.605517 5.189493 + 178 2 0.0 4.251864 -0.301918 -3.180249 + 179 1 0.0 4.092113 -1.120875 -2.629079 + 180 1 0.0 4.869654 0.313771 -2.691104 + 181 2 0.0 -4.393010 -0.410815 -2.468928 + 182 1 0.0 -5.228243 -0.897501 -2.724901 + 183 1 0.0 -3.904295 -0.932472 -1.769619 + 184 2 0.0 3.491824 3.790349 3.554151 + 185 1 0.0 3.077936 3.152583 4.203729 + 186 1 0.0 2.779638 4.366109 3.152539 + 187 2 0.0 3.288375 -3.467401 -6.126581 + 188 1 0.0 3.372683 -4.236232 -5.492711 + 189 1 0.0 3.288950 -3.808746 5.363142 + 190 2 0.0 -2.417564 -2.802786 3.477418 + 191 1 0.0 -2.613169 -3.436359 2.728871 + 192 1 0.0 -1.763795 -2.112445 3.167553 diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/water.data-h2o-36 b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/water.data-h2o-36 new file mode 100644 index 0000000000..5501c0d17a --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/water.data-h2o-36 @@ -0,0 +1,52 @@ +Generated by RuNNerUC, original comment lines: 7.1142 + +36 atoms +2 atom types + +-4.0 4.0 xlo xhi +-4.0 4.0 ylo yhi +-4.0 4.0 zlo zhi + +Masses + +1 1.0079 +2 15.9994 + +Atoms + + 1 2 0.0 0.544077 -3.475781 -2.618007 + 2 1 0.0 1.081703 -3.556415 -1.778688 + 3 1 0.0 1.083753 -3.004392 -3.315533 + 4 2 0.0 -1.191307 2.646627 1.223969 + 5 1 0.0 -1.724920 2.459640 0.399170 + 6 1 0.0 -0.719194 3.522487 1.124081 + 7 2 0.0 -2.931925 1.598787 -3.456225 + 8 1 0.0 -2.428998 1.041042 2.997688 + 9 1 0.0 -3.038337 1.089462 -2.602255 + 10 2 0.0 -2.947261 -1.617169 -1.266127 + 11 1 0.0 -2.241175 -2.258399 -0.965683 + 12 1 0.0 -2.823269 -1.416117 -2.237829 + 13 2 0.0 2.058883 -2.737490 0.983363 + 14 1 0.0 1.934859 -3.121965 0.068597 + 15 1 0.0 2.139471 -3.479642 1.648732 + 16 2 0.0 2.533993 -0.743316 3.466309 + 17 1 0.0 2.483157 0.058869 2.871402 + 18 1 0.0 2.962327 -0.488699 -2.780889 + 19 2 0.0 2.592498 1.794439 -0.178947 + 20 1 0.0 2.122268 1.276868 -0.893792 + 21 1 0.0 1.918028 2.261622 0.392743 + 22 2 0.0 -1.135168 -0.397887 2.351273 + 23 1 0.0 -1.102596 -0.145078 3.318241 + 24 1 0.0 -0.237429 -0.731470 2.063547 + 25 2 0.0 -0.359413 0.081378 -1.756088 + 26 1 0.0 -1.161017 0.672602 -1.844886 + 27 1 0.0 0.447276 0.640221 -1.563866 + 28 2 0.0 -2.457273 -2.790500 3.260410 + 29 1 0.0 -3.151585 -3.426150 -3.516333 + 30 1 0.0 -2.501820 -1.939593 -3.330369 + 31 2 0.0 1.659226 1.974005 2.566723 + 32 1 0.0 1.365996 1.154625 2.074144 + 33 1 0.0 2.578998 2.230303 2.269518 + 34 2 0.0 -0.395367 -2.086709 -0.067560 + 35 1 0.0 -0.713219 -2.709677 0.647199 + 36 1 0.0 -1.068895 -1.359421 -0.199518 diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/water_charge.data b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/water_charge.data new file mode 100644 index 0000000000..fc972a2e90 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/water_charge.data @@ -0,0 +1,8657 @@ +LAMMPS data file via write_data, version 11 Aug 2017, timestep = 4000000 + +8640 atoms +2 atom types + +-3.2819324253026849e-01 4.5250693242527888e+01 xlo xhi +-3.4106819274526146e-01 4.7025868192729938e+01 ylo yhi +-3.2156223769001357e-01 4.4336422237685404e+01 zlo zhi +0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 xy xz yz + +Masses + +1 1.00794 +2 15.9994 + +Atoms # atomic + +3791 1 0.0 1.6008666373327329e+00 -4.9126005439609932e-02 2.5055609599106323e+00 +8571 1 0.0 1.9526752437770063e+00 8.0292814103758570e-01 2.4000828179486722e-01 +3790 2 0.0 1.1178391832328887e+00 1.5515453925548139e-01 3.3841161516446476e+00 +8570 1 0.0 3.3204838069660298e+00 1.2797530996917250e-01 4.8199032657161134e-01 +3643 2 0.0 2.3226130647484529e+00 2.9114842240804601e+00 2.9779959101728890e+00 +8569 2 0.0 2.7196266572829577e+00 8.2992287659823982e-01 8.3148665117339071e-01 +3792 1 0.0 1.1279293032586206e+00 1.1286834145070108e+00 3.4879293545790904e+00 +3644 1 0.0 2.5829235677481077e+00 2.6596195935451457e+00 2.0450920325305986e+00 +2839 2 0.0 1.1732257634842524e-01 1.8891526949140256e+00 -1.6627610215656008e-02 +1277 1 0.0 4.4430810556611080e+00 3.2355357958943554e+00 4.1337751747822509e+00 +2841 1 0.0 -1.6216128249735967e-01 2.2070409723013085e+00 8.9311784996396582e-01 +3888 1 0.0 8.1972737457188072e-01 3.0840146587628579e+00 6.5837350094436413e+00 +1844 1 0.0 -2.4701800857062756e-01 3.0493236212766410e+00 8.9427805291639118e+00 +2359 2 0.0 3.3387991665555545e+00 2.0160126155632812e+00 9.4365037141395423e+00 +6535 2 0.0 9.8469083060522933e-01 -5.4845309086806460e-02 7.4918810751485179e+00 +2875 2 0.0 5.1162855595342878e+00 1.1248525090341861e+00 6.8999885543230892e+00 +2360 1 0.0 3.4358229798221638e+00 1.5481424646636084e+00 8.5516514625290885e+00 +1845 1 0.0 3.4263625931358077e-01 2.7517154882724273e+00 1.0358938962036662e+01 +2361 1 0.0 4.2438257264102521e+00 2.3384150687752761e+00 9.4325204152901598e+00 +3887 1 0.0 1.8733756587121786e-01 1.7039526123530035e+00 6.9490012096920148e+00 +3886 2 0.0 -2.2642640722228047e-02 2.6948254664417335e+00 6.7398388397755005e+00 +1843 2 0.0 -2.9047839515697721e-01 3.3700749370637855e+00 9.8692555174822800e+00 +4389 1 0.0 4.7639686566741855e+00 -2.7906450625957407e-01 5.6006777021312395e+00 +2709 1 0.0 3.1108338452562854e+00 1.8689110501446335e+00 1.4805959512348442e+01 +7006 2 0.0 1.6383988883290872e+00 1.5424466467358098e+00 1.1444818116848193e+01 +7007 1 0.0 1.8914485385893385e+00 1.6977448505166683e+00 1.2392447819900616e+01 +3899 1 0.0 5.2639786340544725e-02 6.3430149349255127e-01 1.1719254324870558e+01 +2707 2 0.0 3.0873742486936480e+00 2.3802379409893732e+00 1.3986838460750901e+01 +2708 1 0.0 4.0346043834463812e+00 2.3796534944978829e+00 1.3606725156144611e+01 +3808 2 0.0 5.3296333632344224e+00 2.4560808224817801e+00 1.2287336027283192e+01 +6451 2 0.0 4.9154845037098616e+00 1.4970470223624543e+00 1.6238289976369714e+01 +7008 1 0.0 2.5054048881573547e+00 1.5232177896054353e+00 1.0953460658566042e+01 +3407 1 0.0 5.2137179415743207e+00 5.9038368386366336e-01 1.9538050860339649e+01 +322 2 0.0 3.9895926496811827e+00 3.1261732062082155e+00 1.8437581340760687e+01 +4537 2 0.0 2.4289327430533172e+00 1.8710574065218011e+00 2.0544201250879034e+01 +5172 1 0.0 2.2046383303072261e+00 3.9257437304131471e-01 1.7563979438759517e+01 +4711 2 0.0 1.2460552496590069e+00 2.1358019733097233e+00 1.7280768673627971e+01 +4539 1 0.0 2.9857347081934509e+00 2.2955045893908173e+00 1.9883283195177786e+01 +324 1 0.0 4.2282578573994360e+00 2.4812117569753624e+00 1.7701211381453366e+01 +4538 1 0.0 3.0319229603134783e+00 1.6562014178028117e+00 2.1330716875076678e+01 +4712 1 0.0 1.7124855911992705e+00 2.7415633786048605e+00 1.7862547963603824e+01 +5014 2 0.0 -2.7916797577052715e-01 2.0702634957322390e+00 2.1924699322071312e+01 +4713 1 0.0 9.8427145526707593e-01 2.6873358690926055e+00 1.6544803892136233e+01 +5016 1 0.0 6.6020340586231074e-01 2.1606983187092510e+00 2.1696363616860538e+01 +3406 2 0.0 4.8208239916240201e+00 -2.7964396274810310e-01 1.9567220324511261e+01 +323 1 0.0 4.7938855543796670e+00 3.4099110855474586e+00 1.8876315444667064e+01 +5171 1 0.0 3.4242879637416337e+00 -3.3502703667111128e-01 1.8187199506349575e+01 +8041 2 0.0 4.3953348165969617e+00 2.6075598282097454e+00 2.7052110102272493e+01 +769 2 0.0 4.2999262450635394e+00 2.2887091685681620e+00 2.2714583868049207e+01 +5856 1 0.0 1.1847191929965426e+00 5.3107193452776358e-01 2.4431977562515858e+01 +4682 1 0.0 1.1014036126174629e+00 2.6340144445163096e+00 2.5832753471745146e+01 +7432 2 0.0 5.0737537910626731e+00 6.3304750136240329e-01 2.5058709565263811e+01 +4681 2 0.0 1.5310002784347216e+00 3.4453791156182043e+00 2.6166283009198786e+01 +8042 1 0.0 3.4226844550396009e+00 2.8444732778271269e+00 2.6987685885883383e+01 +5854 2 0.0 4.5631628667812107e-01 1.1175356042994167e+00 2.4512706259402126e+01 +8043 1 0.0 4.5667610216212688e+00 2.0369809666608338e+00 2.6258476702470301e+01 +770 1 0.0 4.4867225229743886e+00 1.7001179180779373e+00 2.3487616837382109e+01 +7433 1 0.0 4.3550963204287125e+00 -4.0284105821217220e-02 2.5049858918126588e+01 +5855 1 0.0 2.7320563053961677e-01 1.2783757153034183e+00 2.3608761583608970e+01 +771 1 0.0 5.1169641079654253e+00 2.8805163707631065e+00 2.2494465544866063e+01 +4258 2 0.0 2.9512144543512142e-01 2.7207784469021656e+00 3.1459993924772697e+01 +4260 1 0.0 1.1443937247853619e-01 3.5038750888393193e+00 3.0846296268864727e+01 +2598 1 0.0 3.2851294384109431e+00 1.7207121607714106e+00 3.1238553224172772e+01 +2596 2 0.0 3.7684486805898292e+00 2.1731835524801189e+00 3.0521075205477199e+01 +4259 1 0.0 1.2451019167501187e+00 2.6155255554574062e+00 3.1325979247351864e+01 +2597 1 0.0 4.0417564658435063e+00 2.9993812437509622e+00 3.0910637266560439e+01 +2243 1 0.0 4.1002103718421443e+00 -1.8360780409336269e-01 2.8622511966180287e+01 +978 1 0.0 2.9285679459181888e+00 4.6377264688469055e-01 3.3171443993181768e+01 +1833 1 0.0 4.8378738032169490e+00 1.5496875005857130e-01 3.1366490346868325e+01 +471 1 0.0 7.1125277661877506e-01 -2.7004573629379797e-01 2.8048232327443554e+01 +5588 1 0.0 1.3181595283051406e+00 8.9324970422624705e-01 3.6900691971555361e+01 +977 1 0.0 1.9865656709599468e+00 1.5506264148298978e+00 3.3770789742757856e+01 +713 1 0.0 -2.8904494494047933e-01 2.9875763409414771e+00 3.4907855472815598e+01 +712 2 0.0 -1.8751669511623006e-01 2.1795814814171908e+00 3.4296310864957235e+01 +3975 1 0.0 5.0064100801497400e+00 1.7016114424078732e+00 3.4342424421098045e+01 +976 2 0.0 2.9304607653931978e+00 1.3885091099769031e+00 3.3460408921647598e+01 +6072 1 0.0 2.6343754770741112e+00 2.6694833220259033e+00 3.6470970815752139e+01 +6070 2 0.0 2.4527840898462605e+00 3.5292414958607452e+00 3.6836652823018298e+01 +714 1 0.0 -1.4823292912900454e-01 2.4341607366338600e+00 3.3364854002756744e+01 +6071 1 0.0 2.4017306881653711e+00 3.3124060291800705e+00 3.7766031715914039e+01 +6686 1 0.0 5.3634818670010551e+00 2.0508424896631468e+00 3.8356515765733093e+01 +5589 1 0.0 4.6906635580204925e-01 -1.1331155234501808e-01 3.7690356589726264e+01 +5587 2 0.0 1.0420553720874854e+00 -3.8134823413191243e-02 3.6872035008503815e+01 +5985 1 0.0 3.3350262313680847e+00 3.2232429855423144e+00 4.1831712134148390e+01 +2789 1 0.0 3.1158918349706282e+00 2.2998295542188318e-01 4.0051518236481300e+01 +5426 1 0.0 1.3063479898763004e+00 2.0364643731412584e+00 4.0069198371299137e+01 +5425 2 0.0 2.0355659439336966e+00 1.8829159800688875e+00 3.9437162833538636e+01 +5984 1 0.0 4.2746108244027301e+00 2.3096433946449304e+00 4.2472782757396132e+01 +2840 1 0.0 -5.8393034094813057e-02 2.6502142659700292e+00 4.4093478253240008e+01 +5983 2 0.0 4.0213718828374967e+00 2.6149838878941822e+00 4.1583640560400511e+01 +2790 1 0.0 4.3341008382863908e+00 2.2613312243174111e-01 4.0923651895643701e+01 +5427 1 0.0 2.7783500628023972e+00 2.2049568241697970e+00 3.9962527688957294e+01 +2788 2 0.0 3.8965985578825784e+00 -2.9149056393465628e-01 4.0219028056195896e+01 +4141 2 0.0 1.1787537732153082e+00 3.5751936062339920e+00 4.2329910033563237e+01 +7422 1 0.0 5.3123610843935465e+00 5.7359083977286307e+00 2.8203632785239729e-01 +7167 1 0.0 1.4481346932905341e+00 5.4790388332984383e+00 5.9184230952981420e-01 +7997 1 0.0 2.4281198459056528e+00 5.5780228570547754e+00 4.7309348765483215e+00 +7147 2 0.0 -1.3692789843251357e-01 5.5071185305951005e+00 2.1983503246977203e+00 +1278 1 0.0 4.2039224454867208e+00 4.5886617314095135e+00 3.6263325758777696e+00 +1276 2 0.0 4.7011096755242168e+00 4.1601233557022743e+00 4.3477643809239126e+00 +7996 2 0.0 1.8486654765938528e+00 5.9639341649265747e+00 4.0670930324576577e+00 +7149 1 0.0 2.6567372813194745e-01 5.6518616514656301e+00 3.0493467237593306e+00 +7420 2 0.0 4.7106018663659528e+00 4.9869145012938461e+00 -5.9247414218552563e-02 +6515 1 0.0 4.8567552370989882e+00 7.1751669742712147e+00 4.8805009435628905e+00 +7998 1 0.0 2.0069973419605511e+00 6.8830220559169808e+00 4.2300493216608839e+00 +7165 2 0.0 1.9464165341529398e+00 5.3887850454309936e+00 -3.0117106265923704e-01 +3645 1 0.0 1.8822471884797465e+00 3.7567515913681007e+00 2.9256697801331621e+00 +7421 1 0.0 3.7781535267590360e+00 5.3308042346394240e+00 -1.0291990882541688e-01 +2113 2 0.0 5.1690733222699237e+00 4.7150742499139104e+00 1.0176684613466115e+01 +1623 1 0.0 2.0627839590875663e+00 5.5300863606380810e+00 1.0287075684645242e+01 +1010 1 0.0 3.9816334724528601e-01 4.6859453178531973e+00 9.4243755684286548e+00 +6191 1 0.0 3.5658456414174480e+00 4.2049252644672883e+00 6.3244935903808592e+00 +6190 2 0.0 2.7216481476357544e+00 4.5571336281716093e+00 6.5373791958150962e+00 +1009 2 0.0 8.8606061509133016e-01 5.3923525516468054e+00 8.9582184301426810e+00 +1011 1 0.0 2.9025955616340371e-01 6.1549484584659515e+00 8.6955816402696477e+00 +6192 1 0.0 2.8241095964753109e+00 4.8957589683567484e+00 7.4144241150507604e+00 +4036 2 0.0 5.2585779671053867e+00 6.4329320615611794e+00 6.7130986942678179e+00 +2115 1 0.0 4.2278242599765896e+00 4.5678276902453394e+00 1.0471497594873162e+01 +7094 1 0.0 5.8530957177006437e-01 4.4248331636285325e+00 1.3782793434903569e+01 +8094 1 0.0 3.1362751782501772e+00 7.3337702561614995e+00 1.1283686830358693e+01 +7093 2 0.0 1.4853532298473255e+00 4.7033029000025266e+00 1.3892210282919711e+01 +1985 1 0.0 2.0644116875316763e+00 6.3736097443269903e+00 1.4897908157560135e+01 +1622 1 0.0 1.9175300833885034e+00 5.3496746218869662e+00 1.1870586887945061e+01 +1984 2 0.0 2.1740121073406136e+00 7.2122387925503499e+00 1.5442377405819865e+01 +8219 1 0.0 4.2712225918579838e+00 5.8478189823884286e+00 1.6084445563584755e+01 +1621 2 0.0 2.5530228860024189e+00 5.5420672156638737e+00 1.1150402849964541e+01 +8218 2 0.0 5.1614440984343037e+00 5.9221491553116579e+00 1.5687143088563772e+01 +7095 1 0.0 2.0439992954655697e+00 3.9050420564402355e+00 1.3908318677001546e+01 +8220 1 0.0 4.9904650541488165e+00 6.2008006098877866e+00 1.4765426168122907e+01 +5697 1 0.0 5.2681049848665413e+00 7.3163074696241157e+00 1.2071635442224604e+01 +2025 1 0.0 2.5219377494625612e+00 6.4522028134249938e+00 1.7121842011173346e+01 +2023 2 0.0 2.5526715169916430e+00 6.0471441519466458e+00 1.8041805256173202e+01 +309 1 0.0 5.2453499572306606e-01 6.0230244613992383e+00 2.0606252954271742e+01 +308 1 0.0 1.2179107361657431e+00 6.7238711891904845e+00 1.9423355482153639e+01 +2024 1 0.0 2.9599409663454015e+00 5.1266010969700275e+00 1.8062464022951918e+01 +307 2 0.0 4.0248487577156566e-01 6.7668879709162333e+00 1.9916973620905893e+01 +7436 1 0.0 3.4224355530918305e-01 5.3934396839284187e+00 1.7776006653176996e+01 +8067 1 0.0 1.2416234709735035e+00 7.2994182623618533e+00 2.4990482875188064e+01 +6547 2 0.0 2.9988246349814012e+00 7.0623513878678903e+00 2.4255402894000856e+01 +6549 1 0.0 3.9142917516812155e+00 7.0353072928481950e+00 2.4597411622280621e+01 +1460 1 0.0 3.1423375891440930e-01 4.7525403942295741e+00 2.2889788171099539e+01 +8065 2 0.0 3.0478854329139382e-01 7.2223155059751845e+00 2.4844553914589408e+01 +1513 2 0.0 2.2488867792085729e+00 4.3296968045456596e+00 2.3414175426630738e+01 +4683 1 0.0 8.7461977029804405e-01 4.1305355961298353e+00 2.6291508529076644e+01 +6548 1 0.0 2.7947314755567492e+00 6.1892702419447074e+00 2.3838706801579626e+01 +1514 1 0.0 2.0690059636337370e+00 4.1556154416931648e+00 2.4317183736459466e+01 +1515 1 0.0 2.8436017166432381e+00 3.6233669720147788e+00 2.3154155933939606e+01 +7117 2 0.0 2.4274060969455835e+00 6.3029046831022608e+00 3.2965470146298131e+01 +7218 1 0.0 1.1288225481585181e+00 5.6203558073427535e+00 2.9622193082672904e+01 +7217 1 0.0 7.6465454275645273e-02 4.7578443569934068e+00 2.8827593872103407e+01 +7216 2 0.0 3.9509137421760088e-01 4.9699788245930483e+00 2.9745543605060714e+01 +2599 2 0.0 1.9569674729918205e+00 7.1848713956334542e+00 2.9289262587556482e+01 +1877 1 0.0 4.3216290637046901e+00 5.1546527402246474e+00 3.2598032165948283e+01 +1876 2 0.0 4.9024572830467585e+00 4.9095649661157230e+00 3.1853848388877292e+01 +7119 1 0.0 2.5810836100966870e+00 7.1907405294745770e+00 3.2553358097966040e+01 +2600 1 0.0 2.8145416576272555e+00 7.1351119380775749e+00 2.8796915622245738e+01 +1878 1 0.0 4.9806900987505935e+00 5.6341534691460149e+00 3.1173318493955044e+01 +8301 1 0.0 4.9874666326244803e+00 4.1074002310700148e+00 3.4751301133435121e+01 +8254 2 0.0 -1.8775998599244650e-01 4.4376008583262312e+00 3.6163902548162511e+01 +7118 1 0.0 2.4779858949297857e+00 6.2868786321191097e+00 3.3946643313554176e+01 +8299 2 0.0 4.4723041016242044e+00 4.8644228921405910e+00 3.5134622444276275e+01 +8255 1 0.0 8.0010007736859223e-01 4.2521396728580161e+00 3.6255514606303080e+01 +2760 1 0.0 5.0899155819570190e+00 5.2601947351404856e+00 3.6886705047789093e+01 +3277 2 0.0 -3.2003807948167201e-01 7.3723556856444885e+00 3.8726130621983913e+01 +2820 1 0.0 3.9256238875463483e+00 6.8659248597234184e+00 3.8287768441501612e+01 +8300 1 0.0 3.7217250495207299e+00 4.4082244176834768e+00 3.5573833422651489e+01 +2758 2 0.0 5.3654240908238879e+00 5.8658201545532327e+00 3.7629505473821567e+01 +242 1 0.0 -5.0760521231973776e-02 7.4984201674183435e+00 3.4297112778911881e+01 +2818 2 0.0 3.1314699119497851e+00 7.1233291351423516e+00 3.8797596763372482e+01 +8039 1 0.0 5.3131455334795474e-01 5.5921216143164765e+00 3.8786124981630493e+01 +8040 1 0.0 1.0460054912269114e+00 5.3960121721440419e+00 4.0195350933771124e+01 +4142 1 0.0 4.0336364102937183e-01 3.7538364008309903e+00 4.1779976710491994e+01 +7166 1 0.0 1.7919270893245840e+00 6.2508114915883475e+00 4.3981009028414064e+01 +2819 1 0.0 2.5595628988089785e+00 6.3268766407345076e+00 3.8783255147910253e+01 +4143 1 0.0 1.1996659011063491e+00 4.1878906727309433e+00 4.3085804670525718e+01 +8038 2 0.0 1.2686096386760604e+00 5.1344372525353830e+00 3.9282242606044292e+01 +1225 2 0.0 1.0882398304317999e+00 9.8572336212901970e+00 4.9914467213276137e-01 +4612 2 0.0 3.3253160319830566e+00 1.0462264666647794e+01 5.1834191593616046e+00 +7807 2 0.0 4.7763884512920107e+00 7.8600609071520005e+00 9.9119093549361392e-01 +1227 1 0.0 1.9004958410978237e+00 1.0175888938733186e+01 9.4926771068157656e-01 +4286 1 0.0 5.3260720275283377e+00 1.0583765500175094e+01 -1.3686242208461497e-01 +7809 1 0.0 4.6733011763763352e+00 7.8244668402046447e+00 1.9389378918899252e+00 +8432 1 0.0 3.1364016911255490e+00 1.0570851914030898e+01 2.9553260920813083e+00 +7808 1 0.0 4.3548795819993789e+00 8.5324004567629039e+00 4.6961268718137228e-01 +8431 2 0.0 3.2619748824683690e+00 1.0826577658021327e+01 2.0002108089084696e+00 +8433 1 0.0 3.9476919390859333e+00 1.0288537329356023e+01 1.5913539596040043e+00 +6514 2 0.0 5.0234417478060323e+00 7.5878900686688242e+00 4.0095691285533483e+00 +4746 1 0.0 -1.7914486437015467e-01 9.5620230548803367e+00 1.7395785357153439e+00 +1226 1 0.0 8.0464186482024025e-01 1.0710065629036297e+01 5.2165933192864333e-02 +8167 2 0.0 2.5736725202114035e+00 8.3032003952224525e+00 6.5206331704686997e+00 +7211 1 0.0 1.3705254052995615e+00 1.0082655536880214e+01 8.5031800652001657e+00 +7212 1 0.0 1.3528955449064308e+00 1.1144005470801455e+01 9.5904342648245056e+00 +7210 2 0.0 1.5430091119565881e+00 1.1006943209818603e+01 8.6400457775261064e+00 +4613 1 0.0 3.2861784967071608e+00 9.6082619613297506e+00 5.7069392956490859e+00 +8093 1 0.0 2.7737080713907445e+00 8.5374084192358701e+00 1.0549175533726906e+01 +4614 1 0.0 2.5904719576623170e+00 1.0942237272035367e+01 5.5563719101608484e+00 +8168 1 0.0 1.7669636193953964e+00 8.4506642517952173e+00 7.1264434057764552e+00 +8560 2 0.0 6.6006767587653337e-02 8.4961198073417918e+00 8.5504068553922306e+00 +4659 1 0.0 4.9405391386983961e+00 1.1135260777096844e+01 5.3114066381881502e+00 +8169 1 0.0 3.0814617571620024e+00 7.6377854462036376e+00 7.0142520882223547e+00 +5230 2 0.0 1.5088632480621675e+00 1.1148579229527540e+01 1.5335906296972579e+01 +8092 2 0.0 3.3200239430358791e+00 8.3199270065614179e+00 1.1296055944212569e+01 +4440 1 0.0 3.2492839106362936e+00 9.1326341015175050e+00 1.2987346789066901e+01 +4438 2 0.0 3.2252975270746944e+00 9.5017080015597077e+00 1.3901554334316643e+01 +7920 1 0.0 5.1098406568818628e+00 1.0711275660069015e+01 1.3838114981188275e+01 +3518 1 0.0 6.2406698084843404e-01 8.1170852177712671e+00 1.6109998446956403e+01 +4439 1 0.0 2.6344416036088605e+00 1.0219259507340903e+01 1.3965730040394998e+01 +3519 1 0.0 1.3377982451487508e-01 9.5535363620798837e+00 1.6066758348478864e+01 +1986 1 0.0 2.5382533921038437e+00 7.9579971226198669e+00 1.4926303522760959e+01 +3517 2 0.0 -2.2099563088516871e-01 8.6414373956423276e+00 1.6009525716972018e+01 +5153 1 0.0 2.9824519263987965e+00 1.1282103633101503e+01 1.1184305207123794e+01 +5232 1 0.0 6.9939269992536479e-01 1.1371919309208430e+01 1.4823694226762093e+01 +1365 1 0.0 3.7720420829978041e+00 1.0313419532377742e+01 1.8158376559894982e+01 +7522 2 0.0 3.6763597930330754e+00 8.6503079769624396e+00 1.9443191498214883e+01 +1363 2 0.0 4.2040639600957164e+00 1.1145876947742284e+01 1.7901215294026990e+01 +7995 1 0.0 -3.2718739263873653e-01 9.0798680712527453e+00 1.9744884779518895e+01 +7523 1 0.0 3.2225586857134467e+00 8.8595105319936387e+00 2.0280796631100007e+01 +7524 1 0.0 3.2168854668872937e+00 7.8387486043576367e+00 1.9143768844298084e+01 +3156 1 0.0 5.3320291127495150e+00 7.9969986668588966e+00 1.9531813534210222e+01 +6639 1 0.0 1.8203175815286088e-01 1.0602155646080924e+01 2.4449053543897335e+01 +2751 1 0.0 3.5604897161226039e+00 9.4885711725061590e+00 2.2553459592075043e+01 +2749 2 0.0 2.7362496831026304e+00 9.1820162988132825e+00 2.2184610827497583e+01 +6637 2 0.0 4.2933540707092432e-02 9.8328174891047038e+00 2.3793739751072501e+01 +8066 1 0.0 6.9246748638105537e-02 8.0245937687004290e+00 2.4318985298322296e+01 +6638 1 0.0 8.9964443427849905e-01 9.7531622326355301e+00 2.3294732264481329e+01 +4312 2 0.0 4.8949146651743902e+00 1.0691566896299685e+01 2.2981637052774300e+01 +2750 1 0.0 2.5637655557436156e+00 8.4243913522022034e+00 2.2790674439753442e+01 +6318 1 0.0 2.1344945003609894e-01 7.9610216972005627e+00 2.6662634330356994e+01 +6316 2 0.0 -3.1660922254505675e-02 8.3984265866214169e+00 2.7547333803771476e+01 +671 1 0.0 4.5093462324265534e+00 1.0771777242088058e+01 2.7141097094401967e+01 +4313 1 0.0 4.2922840168984049e+00 1.1446170580755728e+01 2.3144243274129320e+01 +7128 1 0.0 6.2895335999763191e-01 9.6558745985776770e+00 3.1326487208373301e+01 +4452 1 0.0 2.3221322690100274e+00 8.3377331001586139e+00 3.0719908087481500e+01 +4450 2 0.0 2.3907812836942406e+00 8.7909596578895908e+00 3.1604836998659451e+01 +7255 2 0.0 5.0213483883588115e+00 9.8569224624860752e+00 3.1331969629902197e+01 +4451 1 0.0 3.2572898782714090e+00 9.3377362593829041e+00 3.1395760257008810e+01 +670 2 0.0 4.4832183174234190e+00 9.9931923315337468e+00 2.7765779492262649e+01 +672 1 0.0 4.9133509135683413e+00 1.0366851764413886e+01 2.8575425385135375e+01 +6317 1 0.0 5.0082168656651238e-01 9.2187378488156817e+00 2.7664079646648030e+01 +2601 1 0.0 1.2945415858611546e+00 7.6399312732940219e+00 2.8739628293016519e+01 +2614 2 0.0 1.6281835213363545e+00 1.0847934121064998e+01 2.8221898001474319e+01 +2616 1 0.0 1.5375454892944485e+00 1.1288547994356847e+01 2.9106842326416039e+01 +2615 1 0.0 2.4823082152279610e+00 1.0264362193560805e+01 2.8171750963632562e+01 +7126 2 0.0 -2.9541664426806125e-01 9.9246366317722963e+00 3.1425883147563795e+01 +3516 1 0.0 4.8170577848167122e+00 7.8739681906892507e+00 3.4442153196294356e+01 +3023 1 0.0 1.7212410712431820e+00 8.6254562195979698e+00 3.6971441757482225e+01 +3784 2 0.0 1.8168569945953705e-01 9.4310051203042526e+00 3.4269631046709137e+01 +3022 2 0.0 2.3536668887057459e+00 8.8570175445578236e+00 3.6286713242897505e+01 +3024 1 0.0 3.1328652897603226e+00 8.3109990887012568e+00 3.6567700012402085e+01 +3786 1 0.0 8.4729877912902163e-01 1.0094006406039593e+01 3.4404231171517168e+01 +3785 1 0.0 -1.7583354280092742e-01 9.8036532137128773e+00 3.3432237390276171e+01 +5755 2 0.0 7.6297422480337374e-01 1.1452803560906025e+01 3.7954521405248258e+01 +5756 1 0.0 9.8598786763746504e-02 1.1482455544946490e+01 3.8646481494091034e+01 +2408 1 0.0 1.7751476325301256e+00 8.4964715884614197e+00 4.3631311178183807e+01 +3931 2 0.0 4.4982898177963691e+00 8.5629270564165143e+00 4.0862430575010606e+01 +4285 2 0.0 4.4832069343052483e+00 1.0201734182232748e+01 4.4132061075425085e+01 +3932 1 0.0 3.9148945453796502e+00 7.9106634979634318e+00 4.0295054497689463e+01 +2407 2 0.0 2.0335385160965043e+00 7.8669615433216116e+00 4.2921933693586993e+01 +2409 1 0.0 2.9612862875967916e+00 8.0491374435519258e+00 4.2787490618600145e+01 +3278 1 0.0 1.5121584681501432e-01 7.9608029179663262e+00 3.9355764082974261e+01 +6262 2 0.0 1.3551778765480036e+00 9.2286752833676395e+00 4.0180686413904041e+01 +3628 2 0.0 4.1998258952691891e+00 1.0787493753083996e+01 3.9394354428818033e+01 +6264 1 0.0 1.7139234069761873e+00 8.9159482497195661e+00 4.1046582812931931e+01 +4287 1 0.0 3.7415531919504357e+00 1.0900675011991700e+01 4.4109946804171628e+01 +6263 1 0.0 7.8295308517935558e-01 9.9508416028358297e+00 4.0333410859010897e+01 +3629 1 0.0 4.3413210193254717e+00 9.9928745689067373e+00 3.9975175089467243e+01 +3630 1 0.0 3.3669920102542568e+00 1.0514666962769711e+01 3.9006946100351641e+01 +3933 1 0.0 5.3310549146585595e+00 8.1282217089673647e+00 4.0923782133698197e+01 +5423 1 0.0 3.6796177610059262e+00 1.2723247429777112e+01 2.0259386759156461e+00 +5422 2 0.0 3.7119856077610551e+00 1.3601453651552610e+01 2.4958513720362552e+00 +5424 1 0.0 4.6404825131617660e+00 1.3770265287821946e+01 2.7150829975484574e+00 +451 2 0.0 2.4977487758769930e+00 1.5250322411102934e+01 8.1113865574646793e-01 +453 1 0.0 3.1957255499735058e+00 1.4817697367673061e+01 1.4688843294411964e+00 +6911 1 0.0 2.2539850574268754e+00 1.3995918573458662e+01 4.0192563496595692e+00 +1073 1 0.0 6.7290499493550593e-01 1.4380040675103732e+01 6.2734149077048351e-01 +8480 1 0.0 -2.3716703894833938e-01 1.4351868515209278e+01 4.7063366103535147e+00 +1072 2 0.0 -1.2301681575772022e-01 1.3862320413157192e+01 4.4831806031692045e-01 +6910 2 0.0 1.6066152028547396e+00 1.4281075375555432e+01 4.6925440514798016e+00 +6912 1 0.0 2.0819520302934942e+00 1.4939249631977722e+01 5.2579082472140088e+00 +3668 1 0.0 9.4429537793527207e-01 1.2669869766589839e+01 5.7865206376544256e+00 +3669 1 0.0 1.0849593409560583e+00 1.1629255844259347e+01 7.0155724988823360e+00 +1169 1 0.0 3.5723551364120860e+00 1.5040420413858127e+01 1.0220273706771533e+01 +1170 1 0.0 3.2796581067633430e+00 1.3742763710159572e+01 9.2780127778003454e+00 +1168 2 0.0 2.9413816910401431e+00 1.4264202049913179e+01 1.0069579659574972e+01 +3667 2 0.0 1.0511206574597667e+00 1.1756454296187560e+01 6.0229684311172207e+00 +5231 1 0.0 1.9617071059459210e+00 1.1969458553258326e+01 1.5432874675495556e+01 +3337 2 0.0 5.2137957883856352e+00 1.1784705943740606e+01 1.0873402418862211e+01 +1722 1 0.0 3.2717990217213830e+00 1.4085007352159241e+01 1.4010491774770124e+01 +1721 1 0.0 2.7602397674048649e+00 1.2614063426072629e+01 1.3474210336099766e+01 +1720 2 0.0 3.0610574619652202e+00 1.3073847279013783e+01 1.4280835977102623e+01 +5152 2 0.0 2.1701664146968551e+00 1.1855780517443318e+01 1.1267327093203511e+01 +5465 1 0.0 4.0095918682501730e-01 1.1922260270228987e+01 1.2168931169384608e+01 +5154 1 0.0 2.4158517538121314e+00 1.2790693822504277e+01 1.1017018083748638e+01 +2422 2 0.0 2.1924089053181883e+00 1.2265200384862142e+01 1.9995363196539834e+01 +2424 1 0.0 2.3091025258603035e+00 1.3243037797563639e+01 2.0052965477836914e+01 +2423 1 0.0 2.9270385806481083e+00 1.1972572327127777e+01 1.9334764281606390e+01 +7124 1 0.0 2.0733987278711723e+00 1.4621430004245703e+01 1.7192602701500405e+01 +6951 1 0.0 5.1461879266735595e+00 1.5121816334757797e+01 2.1676104931567366e+01 +4560 1 0.0 1.4048964682084053e-03 1.1914592991480408e+01 2.0131135789852394e+01 +4984 2 0.0 2.3730393824483613e+00 1.5165730960243353e+01 2.0248086190169762e+01 +7123 2 0.0 2.8505210159352568e+00 1.5066705947984111e+01 1.7538974402745172e+01 +4796 1 0.0 4.7860000748234350e+00 1.4294428741350782e+01 1.7662171263505552e+01 +7125 1 0.0 2.6861352061961141e+00 1.5023418841226551e+01 1.8506791887194307e+01 +4985 1 0.0 3.2068218187997006e+00 1.5201892771247024e+01 2.0852997360811049e+01 +3861 1 0.0 2.4352362560574359e+00 1.2529564643522377e+01 2.1867617836627268e+01 +1364 1 0.0 3.7253408327763244e+00 1.1548862841868399e+01 1.7107062274924520e+01 +6949 2 0.0 4.2240987357067947e+00 1.5200154854436216e+01 2.1994073586565257e+01 +2388 1 0.0 5.0398457430779615e+00 1.2941611062162176e+01 2.6139625470551085e+01 +4545 1 0.0 1.4932826967151562e+00 1.2406072183581468e+01 2.4434392021799951e+01 +8545 2 0.0 6.8524585062460575e-01 1.5447209792157603e+01 2.5714550734763829e+01 +3860 1 0.0 3.0798275953385792e+00 1.3444495257198540e+01 2.2831670074019424e+01 +3859 2 0.0 2.5641280500862660e+00 1.2647787697391523e+01 2.2795870610819232e+01 +3617 1 0.0 2.4351664338887327e+00 1.2682704919536448e+01 2.7253688527942852e+01 +3618 1 0.0 2.6267747539992672e+00 1.4083672947565692e+01 2.6537014724773776e+01 +4544 1 0.0 7.9861103406815603e-01 1.3432142097528930e+01 2.5457996308833891e+01 +3616 2 0.0 3.0584378706105424e+00 1.3283420273733737e+01 2.6785560498783248e+01 +4543 2 0.0 7.9470588734712955e-01 1.2532465351820514e+01 2.5075263310306514e+01 +188 1 0.0 -8.5498258372042973e-02 1.2958991155196477e+01 3.2522900868516388e+01 +3683 1 0.0 5.2120725027587671e+00 1.2622850521518780e+01 2.9707897704948504e+01 +2951 1 0.0 3.3002032479709804e+00 1.2754583646465733e+01 3.1025857250990796e+01 +2950 2 0.0 3.3882089112034892e+00 1.2630920811908357e+01 3.0054330763785956e+01 +2952 1 0.0 2.8777703851312109e+00 1.3376382133072914e+01 2.9636979270118378e+01 +3342 1 0.0 1.8461159476382372e-01 1.5252878703526644e+01 3.0481345573263955e+01 +8363 1 0.0 4.1523723567789306e+00 1.5227696219620286e+01 3.6338983485511392e+01 +8614 2 0.0 4.1605684295324230e-01 1.4420844970778900e+01 3.7280115651397665e+01 +187 2 0.0 -2.3594429306121648e-01 1.3008102761466262e+01 3.3481501393599629e+01 +8362 2 0.0 4.2461532011082745e+00 1.4228756606021120e+01 3.6351279877800536e+01 +3765 1 0.0 3.2291241619913755e+00 1.2542777577282020e+01 3.3705762785038928e+01 +5757 1 0.0 6.3824074727464619e-01 1.2336057656984318e+01 3.7545600970228847e+01 +8616 1 0.0 6.6044468128973077e-01 1.4448641306382672e+01 3.8268313172936203e+01 +2106 1 0.0 8.3131147957456175e-01 1.2311022052234682e+01 3.4637246981954988e+01 +8364 1 0.0 4.3980629331927785e+00 1.3959643390057725e+01 3.5468646205014537e+01 +2104 2 0.0 1.6857593564424640e+00 1.1896016283347416e+01 3.4842267465746062e+01 +2105 1 0.0 1.5986394263602697e+00 1.1702043427858897e+01 3.5793025839490241e+01 +3764 1 0.0 3.6843940060063387e+00 1.4035411933215133e+01 3.3207842997873783e+01 +3763 2 0.0 3.8851943906526261e+00 1.3074893993378703e+01 3.3214132774935834e+01 +7949 1 0.0 3.5059847095878074e+00 1.3799793163772822e+01 4.0739521313088787e+01 +7950 1 0.0 3.3564563139972519e+00 1.2312967541167547e+01 4.0352630232752830e+01 +2467 2 0.0 -6.9936156265026916e-03 1.1619537382778894e+01 4.3209646744069147e+01 +7450 2 0.0 9.5308368396862075e-01 1.4898181907566775e+01 3.9902603156268256e+01 +2077 2 0.0 2.8836148580335377e+00 1.2501398951720395e+01 4.3528462343594015e+01 +2078 1 0.0 2.7133248504376475e+00 1.3365183474208107e+01 4.4042160270457671e+01 +7451 1 0.0 1.6661922825551694e+00 1.4288703214178621e+01 4.0115633506406468e+01 +7948 2 0.0 2.8624461400816088e+00 1.3113744810147894e+01 4.0820095836076092e+01 +2079 1 0.0 3.0491017948696992e+00 1.2698856270726079e+01 4.2596562212757462e+01 +2469 1 0.0 9.0132214221804552e-01 1.1891652110637702e+01 4.3151654957186381e+01 +4368 1 0.0 5.3324802159447922e+00 1.5008391502645292e+01 4.1127701917613237e+01 +7298 1 0.0 1.5757276101376072e+00 1.7825564541319029e+01 3.7771015813289219e+00 +7786 2 0.0 1.2080387021414210e+00 1.7326279631994407e+01 2.0699955031194275e+00 +7787 1 0.0 3.4497130328581849e-01 1.7518596747279751e+01 1.6163912658195518e+00 +7788 1 0.0 1.5347101125765765e+00 1.6556845267593939e+01 1.5253468348203252e+00 +5484 1 0.0 2.4872475492690529e+00 1.8584980735250294e+01 8.6799594074923214e-01 +5482 2 0.0 2.8534334155751404e+00 1.9117722630694441e+01 8.2943882116944145e-02 +7299 1 0.0 4.8266857339854208e-01 1.8182174190346789e+01 4.9705090348777361e+00 +7297 2 0.0 1.4497543072111165e+00 1.8167675164030978e+01 4.6997398953046252e+00 +452 1 0.0 3.0956236142794271e+00 1.5751297832451137e+01 1.7350177587757709e-01 +4952 1 0.0 5.2313766593264202e+00 1.5906552075430501e+01 5.1149476375084122e+00 +4710 1 0.0 2.1269514138940391e+00 1.7653142219712251e+01 7.7924786261952192e+00 +1600 2 0.0 5.2859512675279197e+00 1.6237388367772983e+01 6.8480377259337137e+00 +4708 2 0.0 1.8673483943536326e+00 1.7960179977188236e+01 8.7295669143816337e+00 +8377 2 0.0 2.6244167781452328e+00 1.6380650944241399e+01 6.4592703344643523e+00 +8378 1 0.0 3.6422553323299511e+00 1.6473600289414961e+01 6.6701168237071995e+00 +4709 1 0.0 1.2599977812454861e+00 1.7256257598592114e+01 9.0518840890753793e+00 +8379 1 0.0 2.3768172268593237e+00 1.7090948646800438e+01 5.8294363329813290e+00 +700 2 0.0 1.9295942511700570e-01 1.6043364557663004e+01 1.0495475944682386e+01 +7098 1 0.0 3.0008287465651464e+00 1.8026372715286431e+01 1.0756798060309190e+01 +702 1 0.0 9.9541881439144331e-01 1.5493597939511947e+01 1.0724570972659857e+01 +7097 1 0.0 2.8867279448715899e+00 1.8298432467731892e+01 1.2283913617686146e+01 +701 1 0.0 -2.5606938172891841e-01 1.6282627711453433e+01 1.1375605929700514e+01 +361 2 0.0 3.7266985540344404e+00 1.7352042363183820e+01 1.5803202090825593e+01 +7858 2 0.0 3.1853009823330125e+00 1.5795155548141025e+01 1.3607729092037669e+01 +2245 2 0.0 1.8048300218833169e+00 1.8384652931068608e+01 1.3781818207690341e+01 +1223 1 0.0 5.9569684257131261e-01 1.7040950119188949e+01 1.5474650250864128e+01 +7859 1 0.0 3.5992588736244944e+00 1.6210915487578170e+01 1.4459488543706481e+01 +7096 2 0.0 3.5140974308872672e+00 1.8152405078726812e+01 1.1567437729234916e+01 +7860 1 0.0 3.8915296031471929e+00 1.6027293752311461e+01 1.2936569442479900e+01 +1222 2 0.0 -3.2486456998756613e-01 1.7284886424502719e+01 1.5860435310214370e+01 +2246 1 0.0 2.5046996112618216e+00 1.8245536015815478e+01 1.4436511741470015e+01 +2247 1 0.0 1.4108116795938948e+00 1.9256886163869368e+01 1.3900160251330512e+01 +362 1 0.0 3.9917365855683791e+00 1.8159806157943045e+01 1.6262900435280528e+01 +975 1 0.0 5.0745529076085880e+00 1.9173440495988100e+01 1.1246193267866122e+01 +7531 2 0.0 4.4768366973070872e+00 1.9359153915675446e+01 1.7842480772201046e+01 +2864 1 0.0 -2.4807836316761106e-01 1.8424164978434369e+01 1.7627232791142333e+01 +2863 2 0.0 -2.9784684085322161e-01 1.8636495369112314e+01 1.8515059446108967e+01 +363 1 0.0 3.4675805520032887e+00 1.6679250419664033e+01 1.6457254517733265e+01 +8204 1 0.0 1.7944857920379249e+00 1.8891683167199815e+01 1.9280184185429032e+01 +4986 1 0.0 1.7349506945174817e+00 1.5580878418456066e+01 2.0788738969605266e+01 +8205 1 0.0 3.3173107746188792e+00 1.9210684437578962e+01 1.9089741528564232e+01 +8203 2 0.0 2.6060100370083910e+00 1.8985097128465750e+01 1.9791072530138308e+01 +1486 2 0.0 -1.7137683835209791e-01 1.6577351209118984e+01 2.1892681902132196e+01 +7533 1 0.0 5.3136125339337248e+00 1.8867599946403370e+01 1.8129342034713357e+01 +1488 1 0.0 -3.3067859071571337e-02 1.7562026467988424e+01 2.1889084731764044e+01 +7847 1 0.0 4.9057282426078848e+00 1.7404891963991208e+01 2.4182604978155947e+01 +8546 1 0.0 7.5136298472833540e-01 1.6102024669426704e+01 2.4913718703420447e+01 +8547 1 0.0 -2.8640656538584830e-01 1.5492804791185476e+01 2.5931265889277078e+01 +7848 1 0.0 3.3700387655301762e+00 1.7282535228033332e+01 2.4444504572930789e+01 +7846 2 0.0 4.1851912577710184e+00 1.6719361718018817e+01 2.4296661268867332e+01 +535 2 0.0 1.3280358786936290e+00 1.8637582947354698e+01 2.4606443591121042e+01 +536 1 0.0 4.2156299480224979e-01 1.8921968684011425e+01 2.4309576852605648e+01 +6950 1 0.0 4.1897399972420954e+00 1.5793651552332150e+01 2.2777665701403095e+01 +5333 1 0.0 -1.0035827298082489e-01 1.8943002080453464e+01 2.9286156681721767e+01 +2618 1 0.0 4.1286620791229955e+00 1.7581781953004999e+01 3.0094788800318405e+01 +3991 2 0.0 1.3449168760147374e+00 1.5487927262326934e+01 2.8773811292185183e+01 +2617 2 0.0 3.9434670585959113e+00 1.6617357206777630e+01 3.0083042299361058e+01 +8628 1 0.0 3.0153463024215692e+00 1.6052488299573827e+01 3.2959293968642896e+01 +8626 2 0.0 3.8307753078119680e+00 1.5637882413981048e+01 3.2643656663561870e+01 +8627 1 0.0 3.8250042734004390e+00 1.5853155025287823e+01 3.1682267412343212e+01 +3188 1 0.0 1.9392490597619885e+00 1.7999673832388648e+01 3.2264138563925755e+01 +3187 2 0.0 1.5320358512699108e+00 1.7235982674016608e+01 3.2687820769397959e+01 +2619 1 0.0 4.7635553838682014e+00 1.6158878090694884e+01 2.9780798579477207e+01 +8331 1 0.0 -8.1059378606301025e-02 1.9211905204860216e+01 3.2859519389873029e+01 +3993 1 0.0 2.2179810945600540e+00 1.5840075579481248e+01 2.8894483393029194e+01 +3992 1 0.0 1.1289110107417417e+00 1.5894110869359839e+01 2.7893349033249159e+01 +3341 1 0.0 -4.0616877352173175e-02 1.5521328511038885e+01 3.2022842317221375e+01 +1080 1 0.0 2.1010247553068728e+00 1.7350293884953274e+01 3.6360063564002502e+01 +2225 1 0.0 1.3639999138208876e+00 1.8888614253408285e+01 3.8144141405118006e+01 +1079 1 0.0 1.8718177664101616e+00 1.5869688638769215e+01 3.6364682928233293e+01 +3189 1 0.0 1.3353992513546917e+00 1.7438054893093309e+01 3.3650102069465490e+01 +2224 2 0.0 1.7271802644862220e+00 1.9179949735815715e+01 3.7319200114543392e+01 +1078 2 0.0 2.5122442842656612e+00 1.6504128208593670e+01 3.6208747996652107e+01 +683 1 0.0 5.3516952686444661e+00 1.6209071708886690e+01 3.3601386315751910e+01 +5553 1 0.0 5.0337433996103007e+00 1.8524103354484811e+01 3.4406568089834522e+01 +1664 1 0.0 5.0560853297187025e+00 1.8946606708677955e+01 3.7942155272316526e+01 +5455 2 0.0 9.0118166240337483e-01 1.7587454829721498e+01 3.9979256451601799e+01 +5457 1 0.0 -5.5899721232580468e-02 1.7680226026922046e+01 3.9819613868891508e+01 +3651 1 0.0 4.2224979569578336e+00 1.6395491577175257e+01 4.2772706206812146e+01 +3650 1 0.0 5.0810639875599639e+00 1.7092660139741035e+01 4.3976060580935226e+01 +7452 1 0.0 1.3300585909273754e+00 1.5792829594314487e+01 3.9960799634826984e+01 +5456 1 0.0 1.2094549186306078e+00 1.7915490878460030e+01 4.0792272597041062e+01 +3649 2 0.0 4.2694599527215491e+00 1.6535804076138753e+01 4.3772560692259447e+01 +5483 1 0.0 2.9172783098021915e+00 1.8436162645450906e+01 4.3971910036577270e+01 +4367 1 0.0 4.5355583931925896e+00 1.6045630937449506e+01 4.0201371687084844e+01 +6344 1 0.0 3.8442535686159718e-01 1.9065637880612503e+01 4.3376029983721196e+01 +440 1 0.0 3.5000413566280897e+00 1.8831808411929281e+01 4.1520339406563835e+01 +439 2 0.0 2.5438529980183708e+00 1.9069727003409096e+01 4.1788183675607314e+01 +6343 2 0.0 -2.0981741842922139e-01 1.8528808880349491e+01 4.2842136825202061e+01 +4366 2 0.0 4.4617735842223532e+00 1.5519082110736967e+01 4.1042562332010789e+01 +1898 1 0.0 4.8072947624324938e+00 2.1427981964866962e+01 1.7509519161425176e+00 +1104 1 0.0 4.1066780043626316e-01 2.1133206513038896e+01 2.4314883384008779e-02 +1897 2 0.0 4.7303770953275235e+00 2.1284038996597701e+01 8.1721021987950460e-01 +5206 2 0.0 4.4182135700659995e+00 2.1890791382261060e+01 3.7421917694851015e+00 +5207 1 0.0 4.2258839760718061e+00 2.2761072105004004e+01 4.0990943653246754e+00 +3659 1 0.0 3.7271978238294032e+00 2.2864269589509608e+01 1.5230272033029119e-01 +7397 1 0.0 -2.3379409204373031e-01 2.2334315941666127e+01 2.5527307734826086e+00 +5208 1 0.0 3.5445000025789546e+00 2.1416720799161112e+01 3.8788489257244363e+00 +1899 1 0.0 4.2574424185492363e+00 2.0458056999493625e+01 7.3290650383606204e-01 +2084 1 0.0 1.6611589078875990e+00 2.0095513588166689e+01 4.7203051209336513e+00 +2083 2 0.0 1.7589012185755406e+00 2.1115233866077801e+01 4.8120261969765270e+00 +7398 1 0.0 -2.3455870399603454e-01 2.3320616639998839e+01 1.4817542999540150e+00 +5531 1 0.0 4.8761660552761645e+00 2.0732550007031865e+01 9.2341383452501198e+00 +7877 1 0.0 1.9771994759485709e+00 2.2077096972151551e+01 1.0738250569639712e+01 +53 1 0.0 2.7346294701663552e+00 2.1125747355955447e+01 8.2768391512721671e+00 +2085 1 0.0 1.7654668982985493e+00 2.1157679183468812e+01 5.7910928383126183e+00 +5532 1 0.0 4.8681875412114222e+00 2.2256664162888377e+01 9.3417868811590701e+00 +54 1 0.0 1.7247137385557947e+00 1.9911516906968362e+01 8.0993191008325258e+00 +5530 2 0.0 4.4744523206616584e+00 2.1556563379554404e+01 8.8277699382468473e+00 +52 2 0.0 1.8640987495815455e+00 2.0929322673791827e+01 7.9612637530410009e+00 +7611 1 0.0 2.6919388823999213e-01 2.1467704610576096e+01 8.7760797861403201e+00 +7876 2 0.0 2.2240236943714757e+00 2.1308418050457011e+01 1.1380831874506930e+01 +2533 2 0.0 7.0781576507927402e-01 2.2934523850827699e+01 1.5952856919989806e+01 +4404 1 0.0 6.6221663744070458e-01 2.1727213361037521e+01 1.4533450169026615e+01 +4403 1 0.0 1.0513378504705608e+00 2.1242988000968001e+01 1.3056475131879301e+01 +662 1 0.0 3.4506614657031180e+00 2.2061057161083614e+01 1.2273530260172372e+01 +4402 2 0.0 5.5266821499894447e-01 2.0966063999237598e+01 1.3907778724434737e+01 +3463 2 0.0 5.1998232806046136e+00 1.9962009973733490e+01 1.4095881745481771e+01 +661 2 0.0 4.3117709761541034e+00 2.2268039307946051e+01 1.2861051118144657e+01 +663 1 0.0 4.5144099242781550e+00 2.1307454095595087e+01 1.3109157246575482e+01 +7878 1 0.0 2.1324420511882267e+00 2.0460383804104445e+01 1.0927876735390781e+01 +7532 1 0.0 4.8642938616733904e+00 2.0278653252288404e+01 1.7662148007165982e+01 +7699 2 0.0 2.9276796356014172e+00 2.3279688648181509e+01 1.8092194809187450e+01 +7700 1 0.0 3.5724945191255411e+00 2.2577530363075461e+01 1.8096298642201667e+01 +704 1 0.0 2.1258896198929382e+00 2.0605886197907161e+01 2.1020851067991270e+01 +3775 2 0.0 2.5988986869483111e-01 2.2777564320124473e+01 1.9110938937334563e+01 +2310 1 0.0 3.2002390387488506e+00 2.2842917310009270e+01 2.1371529220091219e+01 +705 1 0.0 1.1752075847926251e+00 2.1877937755851573e+01 2.0816119706151042e+01 +703 2 0.0 1.9352988354728047e+00 2.1572778389795570e+01 2.1338823303692742e+01 +3334 2 0.0 4.8574448927398421e+00 1.9711585455194950e+01 2.1397506215316838e+01 +2535 1 0.0 8.5974656892243928e-01 2.2564644127816852e+01 1.6884000764500936e+01 +3776 1 0.0 1.1238051869836387e+00 2.2781270150267662e+01 1.8739928482394980e+01 +3336 1 0.0 3.9015827038534736e+00 1.9510617858557865e+01 2.1182014896461535e+01 +2309 1 0.0 4.4080812689107765e+00 2.3131624687045036e+01 2.0601519806598557e+01 +6049 2 0.0 2.0796615506423737e+00 2.2216091875039908e+01 2.4587158029209441e+01 +6050 1 0.0 2.8847643331091946e+00 2.2148738861700735e+01 2.4074006838743905e+01 +8136 1 0.0 3.1637774954800397e+00 2.1089990559027267e+01 2.5814614663098325e+01 +8134 2 0.0 3.7700689009058070e+00 2.0437862328404012e+01 2.6192530734181616e+01 +6051 1 0.0 1.3848056434072757e+00 2.2588831596993842e+01 2.3954077765189581e+01 +8135 1 0.0 4.1000435534396882e+00 2.0827867145065120e+01 2.7004976970890308e+01 +3335 1 0.0 4.8498966760125155e+00 2.0356661007426219e+01 2.2108904998562089e+01 +1077 1 0.0 4.8747747158652954e+00 2.2403572957207412e+01 2.2555773526447787e+01 +1075 2 0.0 5.0810702797138516e+00 2.1675737229960035e+01 2.3199627560975173e+01 +6441 1 0.0 5.2557697893187880e+00 1.9506104459014647e+01 2.5252389754194141e+01 +537 1 0.0 1.6746349592810588e+00 1.9476436380893031e+01 2.4848382248802206e+01 +4547 1 0.0 8.3195198944241144e-01 2.1162417354870147e+01 2.9046087970686319e+01 +654 1 0.0 4.6450512185186339e+00 2.2855743070204650e+01 3.2431004760853995e+01 +1731 1 0.0 5.1938809400001595e+00 2.1493805942177246e+01 2.8671050582336136e+01 +4546 2 0.0 8.4203384537595327e-01 2.2122880815742015e+01 2.9074603928123473e+01 +652 2 0.0 3.8848660262819275e+00 2.2491776936243088e+01 3.2000822405567035e+01 +653 1 0.0 3.3965325848754344e+00 2.2122853720428786e+01 3.2733539667403974e+01 +4896 1 0.0 4.0658058425362249e+00 2.2783685649215936e+01 3.0056469535833909e+01 +7757 1 0.0 2.2893555780189505e+00 1.9748428421023174e+01 3.0611716916407079e+01 +4894 2 0.0 3.6579202845744025e+00 2.2919579823880383e+01 2.9126656109529019e+01 +4548 1 0.0 1.8006471762917720e+00 2.2335850646722442e+01 2.9183716929908858e+01 +7023 1 0.0 2.9252834025764307e-01 2.1985370802129214e+01 3.1106713664737349e+01 +7021 2 0.0 3.9535176622475587e-01 2.2162427501071438e+01 3.2057003806647003e+01 +7758 1 0.0 3.4901420425388405e+00 2.0374956096903240e+01 3.1306044401870377e+01 +5332 2 0.0 2.7162083295884332e-01 1.9547750355524958e+01 3.0020037537232000e+01 +8330 1 0.0 3.8655410799908074e-01 2.0620418721264713e+01 3.3012417833340862e+01 +7756 2 0.0 3.2707455709826641e+00 1.9602725086286451e+01 3.0759999277911646e+01 +2262 1 0.0 2.2050572922489855e+00 2.3330594076434554e+01 3.5392002481913750e+01 +2261 1 0.0 3.4256340414176578e+00 2.3042473584036088e+01 3.6239065946756355e+01 +6519 1 0.0 1.7828599957716484e+00 2.2539513918350799e+01 3.7733617571032752e+01 +5551 2 0.0 5.3160034451703249e+00 1.9452094959473342e+01 3.4200285766181381e+01 +1940 1 0.0 2.8386461935343963e+00 2.1245782266368771e+01 3.4923084746613583e+01 +1941 1 0.0 2.2136643037565129e+00 2.0440820784335855e+01 3.3700948268922943e+01 +2260 2 0.0 2.5734184749386415e+00 2.2652528899527624e+01 3.5990138051051048e+01 +6517 2 0.0 1.3487908132558759e+00 2.2319007824833772e+01 3.8583013696457215e+01 +1939 2 0.0 3.0122792968742740e+00 2.0757553008875743e+01 3.4039953675084732e+01 +2226 1 0.0 2.5867926677949415e+00 1.9552609980160589e+01 3.7515276011870895e+01 +8329 2 0.0 5.5706438743296105e-01 1.9706416791247175e+01 3.3413836448378404e+01 +5552 1 0.0 4.5504429009227758e+00 1.9990665944356309e+01 3.3947385484078652e+01 +1663 2 0.0 5.0243180555886067e+00 1.9855208870875373e+01 3.7520548643914722e+01 +5240 1 0.0 -6.3123241461692237e-02 2.0711209680336868e+01 3.8613407425778007e+01 +1713 1 0.0 -3.1647086849631723e-01 1.9628101860988274e+01 3.6400458723177863e+01 +2320 2 0.0 3.2913561998742056e+00 2.1990782560392290e+01 4.0376676431722572e+01 +2322 1 0.0 4.2217532348598574e+00 2.2314696317043648e+01 4.0104417630751414e+01 +1103 1 0.0 1.7212730885989878e+00 2.0413431233657239e+01 4.4253716262513066e+01 +2321 1 0.0 2.6686087163591998e+00 2.2114649816991022e+01 3.9630686553106955e+01 +6030 1 0.0 2.0316022257553592e+00 2.2885024937713400e+01 4.1917535918363001e+01 +6029 1 0.0 1.0193008105796904e+00 2.2526503090454060e+01 4.2983783138699664e+01 +441 1 0.0 2.5124006253759865e+00 1.9985073388480881e+01 4.1413423267725832e+01 +1102 2 0.0 9.8309167566573064e-01 2.0964343547678489e+01 4.3940658138144784e+01 +6028 2 0.0 1.2956885264154139e+00 2.3268916286746677e+01 4.2385087616163887e+01 +6518 1 0.0 5.1856267948224455e-01 2.2802713431791982e+01 3.8881330149422979e+01 +85 2 0.0 2.9424328819304608e+00 2.5651018696348551e+01 2.2597451413567988e+00 +7137 1 0.0 3.7774531053921123e+00 2.5062910411643895e+01 4.1168548912898046e+00 +4087 2 0.0 3.0481509153216235e-01 2.7016089961825092e+01 3.0918203024899902e+00 +4088 1 0.0 -1.9442150324913235e-01 2.6592264894603112e+01 3.8649231914920588e+00 +7135 2 0.0 4.3832435743257374e+00 2.4634133762767298e+01 4.7942998780490038e+00 +87 1 0.0 2.7201745165837194e+00 2.4884988389036856e+01 1.7271579794233025e+00 +86 1 0.0 2.1483339329833973e+00 2.6081939446577540e+01 2.6088700904988928e+00 +3658 2 0.0 3.3543842086835172e+00 2.3777873974509760e+01 8.3055742148311462e-02 +966 1 0.0 4.3975419704083074e-01 2.5244397980920468e+01 1.2557432879370967e-01 +5249 1 0.0 4.0510034645425179e+00 2.6958872908343267e+01 1.4094390945204252e+00 +964 2 0.0 -1.2121639527618250e-01 2.5016958093940605e+01 9.4131885606048971e-01 +965 1 0.0 -1.2152243173061145e-01 2.5863464380141885e+01 1.4671616540462542e+00 +2988 1 0.0 4.4566363527133399e+00 2.4505878603896239e+01 9.2312980123081125e+00 +842 1 0.0 3.3972883594384280e+00 2.5774492005180118e+01 7.7138760378334457e+00 +1110 1 0.0 7.7831937436732779e-01 2.4406967316370874e+01 8.0759348540374827e+00 +3174 1 0.0 -7.1026256132982912e-02 2.5423608920193136e+01 5.8703527736951688e+00 +841 2 0.0 3.8815174571850877e+00 2.4986660586300186e+01 7.5377880302642737e+00 +843 1 0.0 3.1794369047575666e+00 2.4349127730807567e+01 7.4420608872908360e+00 +1108 2 0.0 9.1796655158148854e-01 2.4183640152386616e+01 7.1382342847023423e+00 +7072 2 0.0 1.8022096178229035e+00 2.3797124887741465e+01 1.0306784293068047e+01 +2986 2 0.0 4.9285465077274093e+00 2.4243521952140565e+01 1.0109881271536320e+01 +7073 1 0.0 2.4847565905017244e+00 2.4368811442561444e+01 1.0714622020311731e+01 +2987 1 0.0 4.7410398479082776e+00 2.4938411157058127e+01 1.0787377681659722e+01 +1109 1 0.0 3.6678618837071586e-01 2.3368692773703952e+01 6.8984844379982899e+00 +5641 2 0.0 8.3505186630823069e-02 2.7160721047823021e+01 8.5927893461411919e+00 +7136 1 0.0 4.0929280831409303e+00 2.4918433360029557e+01 5.6935921357098129e+00 +7074 1 0.0 1.0086627983043894e+00 2.4131447796775351e+01 1.0778665895576882e+01 +4393 2 0.0 5.3593471079377970e+00 2.5443589712870157e+01 1.6106428537517147e+01 +7742 1 0.0 8.5682132863811766e-01 2.5732573114093579e+01 1.2947333532357172e+01 +673 2 0.0 3.4821370103493714e+00 2.4303043023398399e+01 1.4795214612270311e+01 +321 1 0.0 3.3176149450680086e+00 2.6715729303458719e+01 1.2733865635461669e+01 +2534 1 0.0 1.5413825152626510e+00 2.3474031331417830e+01 1.5914209494456202e+01 +320 1 0.0 2.3678725766747615e+00 2.7223143911232309e+01 1.4003490198464677e+01 +7741 2 0.0 9.6223713034288338e-02 2.5151439385116138e+01 1.2560882147425872e+01 +319 2 0.0 2.5075287771586092e+00 2.6511441607567523e+01 1.3268717718132546e+01 +675 1 0.0 3.6558785655760779e+00 2.3464145015029601e+01 1.4250403371428689e+01 +674 1 0.0 2.9791829922320319e+00 2.4985842562148783e+01 1.4205388527489024e+01 +4395 1 0.0 4.7409879244549078e+00 2.4776077850466685e+01 1.5771342943107520e+01 +1756 2 0.0 5.0324026056594908e+00 2.6774730799936641e+01 1.1871400785017840e+01 +7752 1 0.0 4.3226952295894909e+00 2.6302041054199908e+01 2.0048776304032160e+01 +3777 1 0.0 3.4874905922216426e-02 2.3736849568735906e+01 1.9036782442331912e+01 +7750 2 0.0 3.6422486084219869e+00 2.6890377435851775e+01 1.9661899008827401e+01 +7701 1 0.0 3.4004537147846263e+00 2.4003829872214300e+01 1.8475687857106152e+01 +2308 2 0.0 3.8904138292818793e+00 2.3585096247645325e+01 2.1283403108948473e+01 +7751 1 0.0 3.7600558369644661e+00 2.6815063797885429e+01 1.8729113338299687e+01 +728 1 0.0 1.5507198279646728e+00 2.6979426636545266e+01 2.1835583538982359e+01 +5054 1 0.0 4.4480348639809986e+00 2.6962627278479459e+01 1.6449459335722391e+01 +7235 1 0.0 2.1613677557899522e+00 2.5219231502630901e+01 2.6317402529207243e+01 +7596 1 0.0 3.8869580363558294e+00 2.5733942340867110e+01 2.4576611993629019e+01 +778 2 0.0 7.7460758424337195e-01 2.5609180704451383e+01 2.3128100227534766e+01 +7234 2 0.0 2.1934505991001241e+00 2.4887351170298142e+01 2.5432685154560257e+01 +780 1 0.0 1.4336177208891190e+00 2.5626834274591928e+01 2.3874005950615292e+01 +7236 1 0.0 1.9882342949580685e+00 2.3920824903155655e+01 2.5432869587903586e+01 +779 1 0.0 4.4650289336963955e-01 2.4695344280952565e+01 2.3120156336438448e+01 +7594 2 0.0 4.5550977408692770e+00 2.6447940299977549e+01 2.4557927129129851e+01 +7595 1 0.0 4.3388620242153468e+00 2.7038145939358341e+01 2.5261070648520391e+01 +6000 1 0.0 5.1240920034792810e+00 2.6250734273651450e+01 2.2500411807072158e+01 +5396 1 0.0 3.7829180990469169e+00 2.5873116339401825e+01 2.8217739892955546e+01 +5395 2 0.0 2.8860904948914232e+00 2.5537507970526125e+01 2.8199680944379747e+01 +5904 1 0.0 2.8925698475453698e+00 2.4267993231439039e+01 3.1513071295777277e+01 +5903 1 0.0 1.7692246147561459e+00 2.5147463467218532e+01 3.0956638479750186e+01 +5902 2 0.0 2.6427513702837904e+00 2.5187993063656531e+01 3.1520983768659246e+01 +180 1 0.0 3.1035213653792351e+00 2.6876083712115719e+01 3.1138582700489327e+01 +5397 1 0.0 2.5666121183873565e+00 2.6415719420975961e+01 2.8498946700216500e+01 +4895 1 0.0 3.5795912868631752e+00 2.3910968451006639e+01 2.9054426519480522e+01 +4762 2 0.0 3.4942035821109219e-02 2.5613861039917605e+01 3.0588794254365464e+01 +8587 2 0.0 5.2948912036517504e+00 2.6888935048530847e+01 2.8960163426162293e+01 +4764 1 0.0 -1.9083285771105610e-01 2.6334658988992128e+01 3.0042422298366883e+01 +6890 1 0.0 2.1802816538860714e+00 2.4969884386969039e+01 3.3590304635615269e+01 +3666 1 0.0 1.1570063860184023e+00 2.5631366103346537e+01 3.5636413516722286e+01 +1279 2 0.0 3.7828733412278650e+00 2.5973186362978371e+01 3.5723691147527973e+01 +6889 2 0.0 1.5570625423170545e+00 2.4474945759145537e+01 3.4093452112528169e+01 +3664 2 0.0 5.1504165348178432e-01 2.6230221080557619e+01 3.6107369809332951e+01 +4230 1 0.0 4.6474835790975595e+00 2.4726494159546018e+01 3.6728494424729021e+01 +6891 1 0.0 7.7302772907334227e-01 2.4455624625563377e+01 3.3504558638178537e+01 +1281 1 0.0 4.4966463601106996e+00 2.6124089386159799e+01 3.4997858696731228e+01 +4228 2 0.0 5.0436153905380445e+00 2.3876553176988232e+01 3.7054231204042736e+01 +3665 1 0.0 1.2378211461215333e-01 2.6873965928280008e+01 3.5502850723703844e+01 +1280 1 0.0 4.0332537817019887e+00 2.6677262470316226e+01 3.6323188150667818e+01 +1302 1 0.0 5.2011135500860295e+00 2.6046552703476792e+01 4.1789515807612460e+01 +4804 2 0.0 4.9974857385616742e+00 2.3997554571271749e+01 4.2217055489092715e+01 +5610 1 0.0 1.0228625969301930e+00 2.6751298194173778e+01 4.3002946000005579e+01 +5609 1 0.0 1.8416176071122061e+00 2.5339007632053033e+01 4.2954483060551524e+01 +5608 2 0.0 1.6128353097101051e+00 2.6146783974283515e+01 4.3460453997948392e+01 +4806 1 0.0 4.3973583313362425e+00 2.4128335867101590e+01 4.3026835728560499e+01 +3660 1 0.0 2.5979516538983702e+00 2.3616629635648444e+01 4.4203114469652363e+01 +4805 1 0.0 4.4807155073729659e+00 2.3645894019957595e+01 4.1476070305468212e+01 +5250 1 0.0 4.3710866215198871e+00 2.8009377322554503e+01 3.5410588020004963e-01 +6486 1 0.0 1.0120822250377877e+00 3.0027742028772728e+01 3.4892344897754115e+00 +7745 1 0.0 5.2000211182908522e+00 2.8933297559369695e+01 3.8164041694930528e+00 +6485 1 0.0 2.4033371607793428e+00 2.9492025005490408e+01 4.0279129668141778e+00 +5248 2 0.0 4.6791825034377981e+00 2.7657809582231426e+01 1.1970374922380191e+00 +273 1 0.0 5.1794442219197245e-01 3.0499035717797529e+01 1.4568005197165581e+00 +6484 2 0.0 1.5196038317249347e+00 2.9854809694053539e+01 4.3094742023269177e+00 +7744 2 0.0 4.3133060649794572e+00 2.9241230696606060e+01 3.5734417805111747e+00 +7746 1 0.0 4.1978648014259443e+00 2.8853077266167183e+01 2.6234935159826160e+00 +271 2 0.0 -1.4194774994293785e-01 3.0073998393978009e+01 2.0172028980394781e+00 +7162 2 0.0 1.6459390467828279e+00 3.1041877254738932e+01 -1.7779921600507065e-02 +4089 1 0.0 2.4405655500353096e-01 2.7971993528599757e+01 3.3307051481533123e+00 +1998 1 0.0 4.3965724232322501e+00 3.0886988472753579e+01 4.0490856958957169e+00 +2502 1 0.0 -2.9807018240004535e-01 2.9289563243562135e+01 5.1100221068415790e+00 +7041 1 0.0 3.4308145113969535e+00 2.9210244065525956e+01 8.4548770460097149e+00 +5643 1 0.0 9.7365601872277274e-02 2.7558178275847375e+01 9.4810308418135225e+00 +1931 1 0.0 4.8647845612272844e+00 2.9423198049529965e+01 9.9975234003405138e+00 +2647 2 0.0 6.1907802721663496e-01 3.0551561675580288e+01 8.2526380275247231e+00 +2131 2 0.0 2.6871043155531820e+00 2.7646513844685163e+01 7.1968011686955649e+00 +7039 2 0.0 3.2492817117485790e+00 3.0009221308238310e+01 8.9714732786945905e+00 +2132 1 0.0 2.6008595434972706e+00 2.7925826727083944e+01 6.2651689116088010e+00 +2649 1 0.0 1.5341661128031099e+00 3.0226737870230860e+01 8.3743665334140882e+00 +7040 1 0.0 3.8058171433219572e+00 3.0637871544978228e+01 8.4489213825211795e+00 +2648 1 0.0 1.0388299964032349e-01 2.9766665997557670e+01 7.9978379620501521e+00 +2133 1 0.0 1.7924798845160903e+00 2.7441501714207671e+01 7.4913738899168267e+00 +6337 2 0.0 1.5176624927896230e+00 2.8360273364222031e+01 1.5362421095244432e+01 +6338 1 0.0 5.8922995776752307e-01 2.8306435668912542e+01 1.5458792116412861e+01 +5383 2 0.0 2.0125373666635680e+00 3.0768355138333710e+01 1.4014260166552097e+01 +6339 1 0.0 1.6976683079785682e+00 2.9169865865402176e+01 1.4849459847730639e+01 +3256 2 0.0 8.3546956728156219e-01 3.0941688570147814e+01 1.1406517136747752e+01 +5385 1 0.0 1.5128138602110468e+00 3.0662741928430783e+01 1.3143833258784390e+01 +6801 1 0.0 5.0305593836858149e+00 2.9934143268148880e+01 1.2542395524906059e+01 +1757 1 0.0 5.2653657788065784e+00 2.7409826676323821e+01 1.1184019419542210e+01 +6799 2 0.0 4.6479461350517726e+00 3.0686367277210664e+01 1.3011103121878600e+01 +5384 1 0.0 2.9136730724674158e+00 3.0703266309247734e+01 1.3780990418100906e+01 +5055 1 0.0 3.0366870654045024e+00 2.7813217097469138e+01 1.6363682569211544e+01 +942 1 0.0 4.9235875271862806e-01 2.8419654988431141e+01 2.0685009490899425e+01 +970 2 0.0 4.8440763897413568e+00 2.9675451240535416e+01 2.0148336216332083e+01 +971 1 0.0 4.6294845060652330e+00 3.0050478554581673e+01 2.1041078015765958e+01 +729 1 0.0 2.5782622014481080e+00 2.7649008653894931e+01 2.0841123378417208e+01 +7521 1 0.0 4.8003313917043160e+00 2.9256895750518197e+01 1.6589969279319003e+01 +727 2 0.0 1.9033436959803725e+00 2.7865874106754418e+01 2.1558821759193528e+01 +5053 2 0.0 3.8711216321677817e+00 2.7607856389673877e+01 1.6877266248946889e+01 +972 1 0.0 4.2883303776019233e+00 2.8887168188090897e+01 2.0164845629821070e+01 +2550 1 0.0 3.3008963233618127e+00 2.9622088145384101e+01 2.5844370961029718e+01 +867 1 0.0 1.8908282209990626e+00 3.0617538302590027e+01 2.2874692674764077e+01 +6107 1 0.0 -2.0600314023761138e-01 2.8949749541814604e+01 2.6816340904809003e+01 +2548 2 0.0 3.1999210173598347e+00 2.8875931937260976e+01 2.6470111974844507e+01 +865 2 0.0 1.9323880753172409e+00 3.0035518173003556e+01 2.3630805454118619e+01 +4605 1 0.0 3.7093486147122823e+00 2.9842930261391356e+01 2.3857741307638403e+01 +4603 2 0.0 4.5340346364761031e+00 2.9346131622939780e+01 2.3607827258018030e+01 +866 1 0.0 1.9023462473622881e+00 2.9160070726072551e+01 2.3207723087455761e+01 +4604 1 0.0 4.2454503653968096e+00 2.8572940588542714e+01 2.3154929657645905e+01 +6108 1 0.0 1.1799357847707233e+00 2.9726316490307784e+01 2.6694166781205197e+01 +2549 1 0.0 3.7974534265806037e+00 2.9054152587865484e+01 2.7218309060366472e+01 +6106 2 0.0 3.3004980369118708e-01 2.9691495005161876e+01 2.7239263322396518e+01 +178 2 0.0 3.3435202816494574e+00 2.7770223696075512e+01 3.0750937970381205e+01 +6616 2 0.0 7.8349768333664160e-01 2.8971459770038191e+01 3.0176113247995080e+01 +1229 1 0.0 6.7527847591054746e-01 3.0385795511201508e+01 3.1884738832578446e+01 +6618 1 0.0 1.1351317367313933e+00 2.9410843424597040e+01 2.9399913635630256e+01 +6617 1 0.0 1.5382424681217430e+00 2.8446497198597168e+01 3.0437145900957596e+01 +1228 2 0.0 8.1016634514679708e-01 3.0921596214829968e+01 3.2699894617823517e+01 +179 1 0.0 3.7833310151754009e+00 2.8194346011023590e+01 3.1487151287132821e+01 +1788 1 0.0 4.7042856908523945e+00 3.0832862979398818e+01 2.9465807100407652e+01 +8589 1 0.0 4.7822510625092676e+00 2.7419269542948463e+01 2.9560992745078899e+01 +2902 2 0.0 4.6201643291025540e+00 2.8815758116776642e+01 3.2869599458399463e+01 +1786 2 0.0 4.5776386295729505e+00 3.0948721225944009e+01 2.8495434378599494e+01 +7643 1 0.0 2.7205909603287859e+00 3.1140308241183405e+01 3.3029517446094360e+01 +2487 1 0.0 3.9162539063095476e+00 3.0944456590528311e+01 3.7339185839599637e+01 +1230 1 0.0 4.1948246326509020e-01 3.0433764949327458e+01 3.3461595051995431e+01 +2662 2 0.0 1.3380423091637195e+00 2.8407102123444400e+01 3.8010942672331396e+01 +2485 2 0.0 3.0916007067699378e+00 3.0917918052132073e+01 3.6792234613420916e+01 +2486 1 0.0 3.4509401331761045e+00 3.0999969865301122e+01 3.5939588084734609e+01 +2663 1 0.0 1.3451543069506047e+00 2.9161650837967983e+01 3.7387633725489124e+01 +2664 1 0.0 1.4293170305653067e+00 2.7551802235138844e+01 3.7480879663573575e+01 +2904 1 0.0 4.3549657748895525e+00 2.9685403229592797e+01 3.3267274525862319e+01 +371 1 0.0 5.2542260031138346e+00 2.8465241755623396e+01 3.8148919021919539e+01 +4928 1 0.0 3.1707009362808041e+00 2.8145277345793204e+01 3.9034496041788302e+01 +4927 2 0.0 3.8165861244526358e+00 2.8386333742541339e+01 3.9691589856395609e+01 +3047 1 0.0 3.8537604627623709e+00 3.0369099556380416e+01 4.0792632438933708e+01 +523 2 0.0 3.6406740424481114e+00 2.8227659472863095e+01 4.3171369383447981e+01 +524 1 0.0 2.8852051825889999e+00 2.7623627912543746e+01 4.3081121484617825e+01 +525 1 0.0 3.3990131228047451e+00 2.8991987162522676e+01 4.2560263201506061e+01 +1301 1 0.0 5.0006852234898282e+00 2.7465684040337923e+01 4.2363230686096287e+01 +4929 1 0.0 3.8418755700048601e+00 2.7763715335959134e+01 4.0407770609249667e+01 +8548 2 0.0 -2.6592707359680084e-01 2.7609981180268672e+01 4.2198888982806139e+01 +3046 2 0.0 3.6647579699988082e+00 3.1211026972996024e+01 4.1189006844955969e+01 +1997 1 0.0 3.4652219451539845e+00 3.2144352469971381e+01 4.0943451667966952e+00 +5002 2 0.0 1.5634428858844767e+00 3.2847176354441189e+01 3.3742630593403344e+00 +5004 1 0.0 1.9402742020223274e+00 3.2857166408035212e+01 2.4409529324912538e+00 +3391 2 0.0 -2.2749278026872724e-01 3.4876192024754623e+01 3.7448608143920872e+00 +1996 2 0.0 4.3869391125698627e+00 3.1849736270270405e+01 4.2880439376884221e+00 +5003 1 0.0 9.0411912454882915e-01 3.3604139250893688e+01 3.3661465029898072e+00 +1306 2 0.0 4.4973949212072375e+00 3.2406602060387755e+01 6.5478217101579228e-01 +1308 1 0.0 4.1948361879319362e+00 3.3340737796424591e+01 4.5677067257599768e-01 +7164 1 0.0 2.5160129595006295e+00 3.1359765934393177e+01 2.1606676235194244e-01 +1307 1 0.0 4.9061247698020383e+00 3.2199039650147171e+01 -2.4742516697334685e-01 +1196 1 0.0 1.9301067608028157e+00 3.4230868027980016e+01 7.6199425539243970e+00 +1197 1 0.0 2.2254244545490489e+00 3.3491383063854947e+01 6.4058353725841979e+00 +203 1 0.0 4.3173949083946397e+00 3.1727936307789747e+01 6.1757337574197928e+00 +204 1 0.0 3.8106281802514994e+00 3.2610375087757028e+01 7.2642865256850806e+00 +202 2 0.0 4.5205566739819441e+00 3.1991950882636019e+01 7.1248182026438576e+00 +2362 2 0.0 9.2285353595351460e-01 3.2081798923672388e+01 6.0738415942329862e+00 +2363 1 0.0 9.1319277408280786e-01 3.1606438727565052e+01 6.9188208796530644e+00 +133 2 0.0 2.7037437545266680e+00 3.3610049087838654e+01 1.0121423609227589e+01 +135 1 0.0 3.1150866215394415e+00 3.4365904787191852e+01 9.7223595162890284e+00 +1195 2 0.0 2.5621452826429900e+00 3.4291713552730606e+01 6.8788016831028145e+00 +3257 1 0.0 1.4729952408825342e+00 3.1348386904595337e+01 1.0818100061222879e+01 +2364 1 0.0 1.1958222802016942e+00 3.1367273459489578e+01 5.4170117455883506e+00 +134 1 0.0 3.3935603875816285e+00 3.3373043391954738e+01 1.0779740581588749e+01 +4941 1 0.0 1.4210881068451842e+00 3.2300324992084917e+01 1.4699519510858719e+01 +4939 2 0.0 1.1234295893220583e+00 3.3147666674748109e+01 1.5123428299258212e+01 +4940 1 0.0 4.0383015959852364e-01 3.2842021947242323e+01 1.5641625996857947e+01 +6145 2 0.0 5.3052452730579649e+00 3.3646070564991675e+01 1.5040922704899982e+01 +6146 1 0.0 4.7377109086953464e+00 3.3244416101231913e+01 1.5776838317829206e+01 +4977 1 0.0 4.5290820355758390e+00 3.4010272047128424e+01 1.3442129116099959e+01 +1901 1 0.0 -5.5516484431883284e-02 3.3875442533118594e+01 1.3822420941237358e+01 +4976 1 0.0 3.8578471803152823e+00 3.5022787174118129e+01 1.2562031241504698e+01 +6035 1 0.0 1.3713570140722577e+00 3.4666559026856810e+01 1.6113740006678768e+01 +4975 2 0.0 4.2619101136430597e+00 3.4175825303458076e+01 1.2536279432595437e+01 +3258 1 0.0 6.9145295527693551e-02 3.1497935869468495e+01 1.1377571574011480e+01 +3565 2 0.0 3.8759051816438834e+00 3.2189794115384338e+01 1.7203505931251275e+01 +5554 2 0.0 2.0475064229910114e+00 3.3702767851252275e+01 1.8884361704166384e+01 +6036 1 0.0 1.4615725828187438e+00 3.4924478322045594e+01 1.7572794457063328e+01 +3836 1 0.0 4.8031223547768569e+00 3.4213885528037927e+01 2.1157079194373228e+01 +8392 2 0.0 -6.6520589262564767e-02 3.1911211050584704e+01 2.0333843449893081e+01 +5555 1 0.0 2.3729258689719162e+00 3.4531039418979006e+01 1.9235453742823001e+01 +3566 1 0.0 4.5771715677037506e+00 3.1553362077938388e+01 1.7332615056075568e+01 +3567 1 0.0 3.4699397890269381e+00 3.2520070407422089e+01 1.7997585169879201e+01 +5556 1 0.0 1.4106638784325383e+00 3.3289186559079631e+01 1.9467663032584355e+01 +1320 1 0.0 2.3393331468510214e+00 3.3263442680431787e+01 2.1881382112442537e+01 +420 1 0.0 4.8725445174708613e+00 3.4259429927020534e+01 2.5536376028629050e+01 +486 1 0.0 1.6133579710692991e-01 3.4371224154771710e+01 2.3407589605466562e+01 +3870 1 0.0 2.2194329156194117e+00 3.4910342909640526e+01 2.5791523314090345e+01 +2656 2 0.0 5.2666430143198921e+00 3.3060433490027577e+01 2.3660129416763017e+01 +4527 1 0.0 1.0276351584503174e+00 3.1595083089684085e+01 2.5006503118859872e+01 +4526 1 0.0 1.2137317823832816e+00 3.2986775515002783e+01 2.5570848792358571e+01 +484 2 0.0 4.4355595544722737e-01 3.4974659587181151e+01 2.2663137179495763e+01 +1318 2 0.0 2.5867045878738248e+00 3.2628334901837420e+01 2.2546877150275790e+01 +3868 2 0.0 1.3132740573871198e+00 3.4764242070843629e+01 2.6252954794471151e+01 +4525 2 0.0 1.7338060621343403e+00 3.2269843638953752e+01 2.5233198729941900e+01 +418 2 0.0 4.2231397307442480e+00 3.4903362988983893e+01 2.5871655310242119e+01 +1319 1 0.0 2.1260708444064051e+00 3.2791914615312415e+01 2.3455566506363219e+01 +2658 1 0.0 4.3517663419124997e+00 3.2786202725567513e+01 2.3421379209105051e+01 +1787 1 0.0 3.8305647410159303e+00 3.1549835711768672e+01 2.8437413085044092e+01 +5255 1 0.0 1.5064448527524619e+00 3.3121606162520990e+01 2.9597573118568405e+01 +5275 2 0.0 6.3429161126524736e-01 3.3205374122690799e+01 3.1326314418834507e+01 +5254 2 0.0 2.1787988887310874e+00 3.3011381339550049e+01 2.8890341894312957e+01 +5256 1 0.0 1.5955560773379402e+00 3.3154550409124056e+01 2.8095458673305089e+01 +5277 1 0.0 4.1609250282520605e-01 3.2419563292318699e+01 3.1886856050117029e+01 +5924 1 0.0 1.9178924923994507e+00 3.4584770782646636e+01 3.1540093488266610e+01 +2665 2 0.0 4.2465448628055142e+00 3.5072588296252263e+01 2.8637884998361422e+01 +2666 1 0.0 3.8900081843133041e+00 3.4273226730004538e+01 2.9002500955393629e+01 +7644 1 0.0 4.1393020230606892e+00 3.1508412626904949e+01 3.2602282791376510e+01 +2667 1 0.0 4.3295140226452267e+00 3.5058871292141511e+01 2.7704670259245407e+01 +8 1 0.0 4.6453508604271869e+00 3.4878548279275108e+01 3.1957826868725189e+01 +5276 1 0.0 -2.8629048655116790e-01 3.3626118820584949e+01 3.1159911145969499e+01 +5923 2 0.0 2.7347958033873154e+00 3.5101561129459519e+01 3.1479550330385969e+01 +1141 2 0.0 2.4554795482076646e+00 3.4051157629559356e+01 3.7751870830120339e+01 +4493 1 0.0 9.4257216269545641e-01 3.5011199914706232e+01 3.8166164446068365e+01 +1142 1 0.0 3.1988228602375184e+00 3.4499087745528342e+01 3.8200266360411604e+01 +1143 1 0.0 2.4706525717119519e+00 3.3078146758333148e+01 3.7646114552581551e+01 +6791 1 0.0 2.9965040050726848e+00 3.3901941660615478e+01 3.5710307821613924e+01 +6790 2 0.0 3.5714818640894728e+00 3.4013213974830748e+01 3.4894963993692102e+01 +7642 2 0.0 3.6080325354838481e+00 3.1443076500486502e+01 3.3387655142035356e+01 +6792 1 0.0 3.2445238858393202e+00 3.3409611954588982e+01 3.4223316845412441e+01 +2450 1 0.0 2.5996159887919990e-01 3.1565753858001486e+01 3.7381932964321010e+01 +5763 1 0.0 4.6528021166340787e+00 3.4530867961359121e+01 4.2842459025658172e+01 +4664 1 0.0 9.9060887919574625e-02 3.3341279777962619e+01 4.0696651021051395e+01 +8100 1 0.0 5.3671271292449341e-01 3.1474574635856321e+01 4.1846752358405553e+01 +7163 1 0.0 1.4753650163962317e+00 3.1576365386655098e+01 4.3838851679926520e+01 +8099 1 0.0 2.0251599907365190e+00 3.1901649125555330e+01 4.1793696981450296e+01 +5761 2 0.0 5.0997991449698166e+00 3.4624817454822882e+01 4.2034287195299470e+01 +8098 2 0.0 1.1229764621570950e+00 3.2206803403440759e+01 4.2050883755106312e+01 +3048 1 0.0 4.4192608292224138e+00 3.1437414556779849e+01 4.1809270018974615e+01 +175 2 0.0 3.0542471179177273e+00 3.5007944638727949e+01 4.4102863405056752e+01 +831 1 0.0 3.7389424849775352e+00 3.6374776967421163e+01 1.4404732430273222e+00 +2092 2 0.0 7.1725150069218380e-01 3.7449433200370365e+01 3.9493671751353441e+00 +829 2 0.0 4.6105543918368310e+00 3.6642806985802565e+01 1.8009646464638140e+00 +8120 1 0.0 6.8554303109484471e-01 3.8005294167999871e+01 1.0075628521234152e+00 +2094 1 0.0 1.5146994561592950e+00 3.7272075626554241e+01 4.5270490823045790e+00 +8121 1 0.0 1.5298858096576111e+00 3.7573901880478068e+01 2.1671930558467696e+00 +8119 2 0.0 1.6406416222885822e+00 3.7993442203138940e+01 1.3023507543372881e+00 +2093 1 0.0 3.6512389559786329e-01 3.8327466875077519e+01 3.9788431090781744e+00 +7841 1 0.0 4.4700001858847367e+00 3.7004181918609476e+01 4.8704581194334544e+00 +2901 1 0.0 4.1036844887994048e+00 3.8281509977964681e+01 7.9860282677767291e-02 +7842 1 0.0 5.0654831459530314e+00 3.7139960291404478e+01 3.5269365679764832e+00 +5319 1 0.0 4.6196797607935967e+00 3.8986469594894842e+01 4.5319797965387272e+00 +830 1 0.0 5.3105128073239083e+00 3.6160434439935209e+01 1.2796995880034210e+00 +3393 1 0.0 3.9005155054703367e-02 3.5829404384988095e+01 3.6358431701668241e+00 +7840 2 0.0 5.3346317714166052e+00 3.7266543523288831e+01 4.4164057300542465e+00 +4297 2 0.0 3.0412221277548896e+00 3.8588941683010255e+01 7.5511133539406750e+00 +7770 1 0.0 2.6084241854809349e+00 3.7279762180902729e+01 6.3492179733987744e+00 +7769 1 0.0 2.4562627346439116e+00 3.5746648648357308e+01 5.7889021889884766e+00 +5303 1 0.0 8.3999247934720866e-01 3.6118988941454653e+01 1.0367691704548561e+01 +2033 1 0.0 4.7366345557587524e+00 3.7112354112839611e+01 9.5935838987638107e+00 +2034 1 0.0 3.7992004359143356e+00 3.6434496761550086e+01 8.5544474091599056e+00 +4298 1 0.0 3.2284735247226619e+00 3.8917564502560381e+01 8.4775275969057091e+00 +4070 1 0.0 1.4752634814199981e+00 3.8581353628271046e+01 1.0632589852952078e+01 +4299 1 0.0 3.7230879451739023e+00 3.9080162672095206e+01 7.0441161213731167e+00 +2032 2 0.0 4.2797852995360257e+00 3.6252940706943512e+01 9.4134685951611381e+00 +5845 2 0.0 1.7593322610931261e-01 3.5663916683253596e+01 8.8380863281351054e+00 +7768 2 0.0 2.5521231815661607e+00 3.6651011720572249e+01 5.5423103058751391e+00 +5846 1 0.0 -2.3037013953595625e-01 3.6199710057027460e+01 8.1034951486163678e+00 +5853 1 0.0 3.7675465567942794e+00 3.7657544546623271e+01 1.3842609454874502e+01 +1902 1 0.0 2.8972405907118526e-02 3.5212074963188591e+01 1.3014012822057113e+01 +5302 2 0.0 8.8209197920501814e-01 3.6521652520029257e+01 1.1328156750823048e+01 +5304 1 0.0 1.7973254917612711e+00 3.6413640359660349e+01 1.1574729451962044e+01 +5851 2 0.0 3.6643503092677432e+00 3.7345452938906689e+01 1.2918390201225701e+01 +5852 1 0.0 4.3376081226221510e+00 3.7801855970122965e+01 1.2405043403811247e+01 +3130 2 0.0 3.0133289570554207e+00 3.7333588517216512e+01 1.5845830909101625e+01 +3131 1 0.0 2.5786339751835947e+00 3.6491553303825000e+01 1.6013727493018386e+01 +8184 1 0.0 1.7634003439293746e+00 3.8463814552818761e+01 1.6268747836913807e+01 +5336 1 0.0 3.2605952535838747e+00 3.6330226952047916e+01 2.1546035758266338e+01 +6061 2 0.0 4.0922447338748809e+00 3.7961240003641549e+01 2.1817706869808596e+01 +6034 2 0.0 1.2807227729509330e+00 3.5412849127130841e+01 1.6776690200099058e+01 +4025 1 0.0 1.1158006415505446e+00 3.8800593813733066e+01 2.1775435278791385e+01 +4024 2 0.0 1.6314677715454227e+00 3.9063310838852480e+01 2.0985611604502033e+01 +6063 1 0.0 4.9973294814080766e+00 3.7838168201488287e+01 2.1293803656592537e+01 +4026 1 0.0 1.1765597642515326e+00 3.8633884827512453e+01 2.0199037644908742e+01 +6062 1 0.0 3.4206790488604373e+00 3.8413420745868827e+01 2.1267589532865181e+01 +5335 2 0.0 2.8993972398424104e+00 3.5456077562608272e+01 2.1250012864387756e+01 +3157 2 0.0 -1.5932933008331396e-01 3.8227016902460022e+01 1.8852542646409034e+01 +3159 1 0.0 4.1336874584997174e-01 3.8484755962097246e+01 1.8093021136024451e+01 +5337 1 0.0 2.3022567195209773e+00 3.5339748133129994e+01 2.2001427640033544e+01 +5941 2 0.0 5.3430852585303983e+00 3.7541766704259842e+01 1.7489107560342699e+01 +3132 1 0.0 3.7551890624658517e+00 3.7411938923758171e+01 1.6480018066059376e+01 +7875 1 0.0 4.0025505210344097e+00 3.7404902773516753e+01 2.3680448104439144e+01 +7874 1 0.0 4.8882103186594783e+00 3.7990808620410256e+01 2.4635065046103801e+01 +7873 2 0.0 4.1219050191682296e+00 3.7424934886331599e+01 2.4615343983244955e+01 +1635 1 0.0 2.9282036734901506e+00 3.8769912150118856e+01 2.5429316523279759e+01 +419 1 0.0 4.3186343686279374e+00 3.5774928499646023e+01 2.5475426408220105e+01 +3869 1 0.0 7.3412049507040589e-01 3.5287525457627922e+01 2.5709590181016861e+01 +3205 2 0.0 -3.2289455706712933e-01 3.8321745459226946e+01 2.3444659919653375e+01 +4893 1 0.0 1.5672012385377598e-01 3.6200763685332802e+01 3.2076908747076772e+01 +5656 2 0.0 2.0181533010940278e-02 3.6725161613261399e+01 2.8546515313863210e+01 +5657 1 0.0 -2.1187642872288470e-02 3.7004329793387733e+01 2.7647035031783773e+01 +5925 1 0.0 2.6214004253185954e+00 3.5983067412598054e+01 3.1102984408909428e+01 +3997 2 0.0 2.5836213626457907e+00 3.7437241585927211e+01 2.9460230946501472e+01 +3999 1 0.0 1.8773152554303358e+00 3.7170806640561288e+01 2.8886632481583160e+01 +3998 1 0.0 3.4258824547475637e+00 3.6877768833026387e+01 2.9243579520767295e+01 +1657 2 0.0 2.0028875132717912e+00 3.6575048495275738e+01 3.4952651800903894e+01 +1659 1 0.0 2.2599643992361131e+00 3.6666403608200973e+01 3.5875433554108369e+01 +1658 1 0.0 2.3149915147924109e+00 3.5776411183469968e+01 3.4533154291617066e+01 +4076 1 0.0 4.1440886670450610e+00 3.8937635930831036e+01 3.6400366973275183e+01 +1841 1 0.0 1.0494977237951639e+00 3.8596493494939999e+01 3.3881398761521709e+01 +5411 1 0.0 3.0806304344447522e-01 3.6198433532893766e+01 3.5321562416975979e+01 +4492 2 0.0 2.3160164384182580e-01 3.5688942158615362e+01 3.8435400608134785e+01 +4075 2 0.0 5.0115004795098743e+00 3.8515350788937276e+01 3.6186914545443216e+01 +1840 2 0.0 1.6291633303376440e-01 3.8941483370064425e+01 3.3725367503927245e+01 +5502 1 0.0 5.1818218857748350e+00 3.7363246283625223e+01 3.4316238819212515e+01 +196 2 0.0 2.6585863162660290e+00 3.8813283054182904e+01 3.7532465421712502e+01 +5412 1 0.0 -2.6598836557417938e-01 3.5717210932722303e+01 3.6537695889435483e+01 +1974 1 0.0 3.1956944373331087e-01 3.5672886010039747e+01 4.2331804298156797e+01 +176 1 0.0 3.6041073510499393e+00 3.5809874019014629e+01 4.4133315559573361e+01 +1972 2 0.0 9.7896324290776171e-01 3.6142170133956085e+01 4.2753722953820471e+01 +1522 2 0.0 1.8639727435205562e+00 3.7675460436883171e+01 4.0179972360111009e+01 +1973 1 0.0 6.3606862730351399e-01 3.6771655844718204e+01 4.3469565536159834e+01 +2899 2 0.0 4.2458966848665414e+00 3.8220311300720283e+01 4.3720309538331250e+01 +8367 1 0.0 4.7028061810316260e+00 3.6144660543856276e+01 3.9062634578225001e+01 +2900 1 0.0 3.8197968056465479e+00 3.8994524096610206e+01 4.3312611736616589e+01 +1524 1 0.0 2.7103746257144135e+00 3.7500196224966153e+01 3.9766473629133344e+01 +1523 1 0.0 1.8269445677430527e+00 3.7076686939589173e+01 4.0986469260247958e+01 +4494 1 0.0 7.3854194339416934e-01 3.6300435362934671e+01 3.8999369280544286e+01 +8365 2 0.0 3.9221522015603894e+00 3.5723181104940380e+01 3.9457533188664513e+01 +177 1 0.0 2.2702072258539685e+00 3.5321840708556572e+01 4.3551938892639399e+01 +8366 1 0.0 4.2154448878204445e+00 3.5421653182150351e+01 4.0374347054480737e+01 +6907 2 0.0 2.8551979537262884e-01 4.2191046172143686e+01 9.0756503229406782e-01 +5318 1 0.0 5.1328900549229912e+00 4.0242648161034069e+01 5.1652562099501127e+00 +5317 2 0.0 4.3151057094762963e+00 3.9732591280010851e+01 5.1287054621716157e+00 +6760 2 0.0 2.4341837434573912e+00 4.0747752844647053e+01 2.0805691976527476e+00 +6908 1 0.0 1.0463047929262417e+00 4.1738441487291205e+01 1.3396570837246662e+00 +6761 1 0.0 2.3369686109724239e+00 4.0802732472340701e+01 3.0407099457955873e+00 +6278 1 0.0 3.7738781423259626e-01 4.0724721757358878e+01 5.1497380884973998e+00 +6762 1 0.0 2.2780511343414771e+00 3.9793420770527291e+01 1.8131804228198649e+00 +4016 1 0.0 4.5396010538701059e+00 4.2963875976660212e+01 2.0156725121663759e+00 +7650 1 0.0 1.7634484728799125e+00 4.2568770084446541e+01 4.7168610633594561e+00 +821 1 0.0 3.9432559090710519e+00 4.2613560029616494e+01 -3.2478399094134136e-02 +2513 1 0.0 7.8931397867846698e-02 4.2305157162837112e+01 9.0911759263604530e+00 +4309 2 0.0 2.0499060930562907e+00 4.1414723772456107e+01 6.0900570252284414e+00 +6016 2 0.0 2.9882992373733899e+00 4.2677069229827282e+01 8.8679548881638119e+00 +4069 2 0.0 1.7569608054012100e+00 3.9223009891396501e+01 9.9654430145886366e+00 +4354 2 0.0 1.3383516521253180e-01 4.0745462382420179e+01 8.1506853518485762e+00 +4311 1 0.0 1.4081704434025077e+00 4.0970322870819309e+01 6.6701945385532522e+00 +4310 1 0.0 2.7035106976965979e+00 4.0707403753229293e+01 5.8161119357556235e+00 +4355 1 0.0 6.2319215620198742e-01 4.0099851141990548e+01 8.7004123121296928e+00 +6017 1 0.0 2.8322361608574331e+00 4.2361500069126990e+01 7.9669444250937538e+00 +4071 1 0.0 2.1541519531202580e+00 3.9922582208178582e+01 1.0482677259614270e+01 +4615 2 0.0 1.3025577675298767e+00 4.2920693326546022e+01 1.3615660211184098e+01 +8183 1 0.0 6.0263882976547800e-01 3.9457934485390929e+01 1.5720723668481352e+01 +6975 1 0.0 3.8276474851333244e+00 4.2104665766014513e+01 1.2370550808945600e+01 +4616 1 0.0 1.9493029230015391e+00 4.2210208422785357e+01 1.3460329589949783e+01 +4617 1 0.0 9.3687215471457241e-01 4.2786492156597433e+01 1.4568851333558582e+01 +6973 2 0.0 3.4129294959434335e+00 4.1476496161592024e+01 1.1809156243644919e+01 +6974 1 0.0 3.2963928573718801e+00 4.2015120727282714e+01 1.0986379568115446e+01 +417 1 0.0 5.2535678011090159e+00 4.0275559281257792e+01 1.5741294599163595e+01 +6134 1 0.0 2.9407687690808162e+00 4.1281338930640821e+01 1.8482546368961298e+01 +8182 2 0.0 1.0298177335740677e+00 3.9141169564246646e+01 1.6532627879832269e+01 +7656 1 0.0 2.6365887764084728e-01 4.2559756963868111e+01 1.8396440505754484e+01 +6135 1 0.0 2.2863163676953309e+00 4.0505032762009861e+01 1.7282497231252371e+01 +7941 1 0.0 3.0881240985561478e+00 4.0496781445945743e+01 2.0569856278112063e+01 +6133 2 0.0 2.9662948478682578e+00 4.1122962740560212e+01 1.7512329082580148e+01 +7939 2 0.0 3.3949797395268728e+00 4.1344787654510661e+01 2.0182023351098948e+01 +7940 1 0.0 4.3676942991946293e+00 4.1370344805404741e+01 2.0285411691067644e+01 +416 1 0.0 4.2778485898195449e+00 4.0304501295278399e+01 1.6935621670071015e+01 +5882 1 0.0 3.3670741547951568e+00 4.2723408767725459e+01 1.6501180368781853e+01 +7654 2 0.0 3.7453731951297153e-01 4.2195506332833013e+01 1.9309919853539277e+01 +7641 1 0.0 1.3344146276106945e+00 4.2215019669313108e+01 2.1494622450338014e+01 +415 2 0.0 5.2069604845155730e+00 4.0036313650428049e+01 1.6658148126589957e+01 +3207 1 0.0 -1.4793493880365796e-01 3.9269243820356941e+01 2.3628945171819705e+01 +7639 2 0.0 1.1240813698401761e+00 4.2697042297408387e+01 2.2321503375632137e+01 +1727 1 0.0 1.3545508173818257e+00 4.0368034340454663e+01 2.5179501512079234e+01 +1726 2 0.0 6.4698367762602771e-01 4.0922358439123435e+01 2.4734952856736378e+01 +1633 2 0.0 2.3852358573733690e+00 3.9403619408490620e+01 2.5969797295019639e+01 +1728 1 0.0 1.0484907331815321e+00 4.1647824623641128e+01 2.4137906309373545e+01 +1634 1 0.0 3.0106391117089406e+00 3.9814702866794363e+01 2.6599640852526367e+01 +8258 1 0.0 1.8360876997647622e+00 4.2747806953441312e+01 2.6794550871471721e+01 +8257 2 0.0 2.4335373856864457e+00 4.2438282347280015e+01 2.7480168685342910e+01 +7640 1 0.0 1.4243579178962418e-01 4.2851466966069907e+01 2.2228278470779031e+01 +7233 1 0.0 1.1099344870493104e+00 4.0961980023136867e+01 3.2764187164387280e+01 +7231 2 0.0 1.8938062461942358e+00 4.1431584589809724e+01 3.3058552404011692e+01 +4497 1 0.0 8.9105385834027295e-01 4.0599571166619562e+01 3.0221349829102330e+01 +2230 2 0.0 2.3938567113664933e+00 4.0335868984835457e+01 2.9328631672106138e+01 +2231 1 0.0 2.4133908500510501e+00 3.9315358436500155e+01 2.9268111867080947e+01 +7232 1 0.0 2.5253169503621251e+00 4.1328009008587301e+01 3.2331096398757609e+01 +2232 1 0.0 3.1678844231024725e+00 4.0630826924759212e+01 2.9784804854820099e+01 +4495 2 0.0 -9.6514167337086149e-02 4.0824184235638690e+01 3.0274222020788908e+01 +8334 1 0.0 5.2161474643908781e+00 4.2515156646060447e+01 3.0998888525428917e+01 +8332 2 0.0 4.9878958056516467e+00 4.1572266579719361e+01 3.0733416402128636e+01 +8259 1 0.0 2.0356826746340069e+00 4.1739154767830406e+01 2.7964176434995370e+01 +4496 1 0.0 -2.7225369755350554e-01 4.0973613215905807e+01 2.9294683820840408e+01 +6400 2 0.0 7.8335034973193984e-01 4.2382253361035545e+01 3.6887217598533454e+01 +6401 1 0.0 5.9493221266057794e-01 4.1448669582185822e+01 3.6688658960573036e+01 +197 1 0.0 2.7596979876842531e+00 3.9292563588763578e+01 3.8417743008597952e+01 +8384 1 0.0 1.9045744907225248e-01 4.2799220144225629e+01 3.8731695346031017e+01 +6402 1 0.0 1.6335891576441144e+00 4.2573900521549781e+01 3.6496769132955066e+01 +198 1 0.0 1.7427479739202134e+00 3.9192132626712464e+01 3.7347948256951383e+01 +6586 2 0.0 2.8740043499716377e+00 4.0332560828548651e+01 4.2645930699973661e+01 +6587 1 0.0 3.3611250136982536e+00 4.1118959391121855e+01 4.3065201696136526e+01 +6588 1 0.0 1.9933247484690289e+00 4.0081871908073140e+01 4.2988400296225606e+01 +1435 2 0.0 -1.8301203170338665e-01 3.9785065662451281e+01 4.0600850808040065e+01 +4424 1 0.0 2.9616713898643203e+00 4.0376505826294981e+01 4.0807351980828017e+01 +4425 1 0.0 3.7643819395522362e+00 4.1564858137186889e+01 4.0062558433570800e+01 +4423 2 0.0 3.2912345504475065e+00 4.0672834762321557e+01 3.9956619658393834e+01 +820 2 0.0 4.1535874292719042e+00 4.2377807500153587e+01 4.3743487486963886e+01 +7109 1 0.0 5.2382393074889722e+00 3.9937068053243912e+01 3.9942833838594552e+01 +2107 2 0.0 1.4117333596590836e-01 4.0082605248726132e+01 4.3422968672251343e+01 +1436 1 0.0 6.3205248175999951e-01 3.9341510278716932e+01 4.0253913999578216e+01 +2108 1 0.0 -9.8090081622271841e-02 4.0836481127425394e+01 4.4010864371959585e+01 +2109 1 0.0 -2.0945905572577783e-01 4.0357869287809848e+01 4.2507758371542437e+01 +1910 1 0.0 4.6151585711737155e+00 4.5313422352990102e+01 9.5881511802185959e-01 +8013 1 0.0 4.6181511532794295e-01 4.4018049717413348e+01 6.1908418024904788e-01 +4015 2 0.0 4.0265310608281428e+00 4.3694003926887916e+01 1.6643634964362946e+00 +8011 2 0.0 3.1035924435192652e-01 4.4949003726503499e+01 3.5967289543935044e-01 +4388 1 0.0 3.7558220390407531e+00 4.6527511603309982e+01 4.6506113183145654e+00 +7587 1 0.0 6.7679144075684494e-01 4.6065438163659223e+01 4.7949466937083569e+00 +1909 2 0.0 4.4010540700962046e+00 4.6065587849825761e+01 4.1738124006798272e-01 +7649 1 0.0 1.2424404334006454e+00 4.3947189801252456e+01 4.4401188229091995e+00 +1911 1 0.0 5.2563659925847972e+00 4.6288536350691885e+01 1.4295081242353180e-02 +7648 2 0.0 1.7151593033478605e+00 4.3174194620737659e+01 3.9812982743979832e+00 +4017 1 0.0 3.1435651020992905e+00 4.3601085398890461e+01 2.0393048479172839e+00 +4387 2 0.0 4.7224847041444189e+00 4.6468351670724864e+01 4.8064780496866684e+00 +71 1 0.0 4.8463251459936680e+00 4.4549791290696248e+01 5.1049406879081038e+00 +72 1 0.0 3.7549737588653018e+00 4.3549533502729950e+01 4.8846237347450376e+00 +4700 1 0.0 3.0985110658301154e+00 4.5869487703377224e+01 7.7940456185692728e+00 +4699 2 0.0 3.8360893690653173e+00 4.5620905442204219e+01 8.3586937175421241e+00 +2512 2 0.0 2.6695669746257300e-01 4.3134753790358957e+01 9.6136098414454612e+00 +6537 1 0.0 8.1117945741462161e-01 4.6844897104698617e+01 6.6113212588965178e+00 +70 2 0.0 4.5141989971757024e+00 4.3721505164120408e+01 5.5014598167435240e+00 +6536 1 0.0 4.7136963499245210e-01 4.6820341016815973e+01 8.1822266216939159e+00 +3965 1 0.0 3.8719554288151201e+00 4.5431817025754874e+01 1.0274873017584499e+01 +4701 1 0.0 4.6148156237245059e+00 4.5437747190028936e+01 7.7197781161892465e+00 +6018 1 0.0 3.4498194683035983e+00 4.3594666906899633e+01 8.7163657317331964e+00 +2514 1 0.0 1.2934901413607731e+00 4.3183396887520928e+01 9.5854238928840214e+00 +7585 2 0.0 6.0935241572181886e-01 4.5242395166351891e+01 5.3858197861611181e+00 +7959 1 0.0 1.4015672970611288e+00 4.4790057115391306e+01 1.2985456474332439e+01 +5175 1 0.0 1.9007543393727677e+00 4.5952114580599861e+01 1.4699269949481236e+01 +5883 1 0.0 2.8235018995398291e+00 4.3970669501447311e+01 1.5819019572599466e+01 +5173 2 0.0 1.6935901944197407e+00 4.5626638313233144e+01 1.5570139952276854e+01 +7958 1 0.0 2.6317501641281180e+00 4.5505506407325846e+01 1.2413102388528804e+01 +3964 2 0.0 4.1167536222680825e+00 4.5400108674902278e+01 1.1198594395575885e+01 +3966 1 0.0 4.4979478478754302e+00 4.4541492820291069e+01 1.1450707737853232e+01 +7957 2 0.0 1.7594349856264637e+00 4.5672596189570122e+01 1.2783731904766013e+01 +5881 2 0.0 3.6477954426007457e+00 4.3515382193112025e+01 1.5995681022935088e+01 +5818 2 0.0 5.0357985422174849e+00 4.3319985704755254e+01 1.3456146529721572e+01 +1869 1 0.0 5.3086188317744876e+00 4.6707739193031117e+01 1.1682326863345693e+01 +5820 1 0.0 4.5685241900945623e+00 4.3574621748648752e+01 1.4283722388069256e+01 +118 2 0.0 -6.1907863759384618e-02 4.3155341204104964e+01 1.5998542894666478e+01 +119 1 0.0 9.2277461731046895e-02 4.4102786486606490e+01 1.6222276087872253e+01 +5174 1 0.0 2.1327156442138206e+00 4.6181052312981947e+01 1.6230702144402262e+01 +1100 1 0.0 -2.9819841113763806e-01 4.6350364586476537e+01 1.5576616177986530e+01 +3900 1 0.0 3.2745182205734080e-01 4.6473086485682217e+01 1.2198084309489758e+01 +863 1 0.0 2.2683416220946668e+00 4.5113436859948351e+01 2.1496020343577641e+01 +7466 1 0.0 2.5034027938380934e+00 4.5125439014908963e+01 1.8714113982204548e+01 +4758 1 0.0 4.3637728761135524e+00 4.4070691892738928e+01 1.9754250350334466e+01 +7465 2 0.0 2.6256917789227932e+00 4.4591112936252223e+01 1.9497665682857932e+01 +7467 1 0.0 2.2675989936913963e+00 4.3712169496101239e+01 1.9304342164238133e+01 +473 1 0.0 5.2490221506995907e+00 4.4195611226987673e+01 1.6782810655191078e+01 +5170 2 0.0 2.5677788179810452e+00 4.6852384022112126e+01 1.7794400606799204e+01 +3408 1 0.0 4.8277798909270642e+00 4.6672578316860253e+01 2.0481570729526247e+01 +862 2 0.0 2.8189492065807946e+00 4.4895169181040416e+01 2.2262994710961706e+01 +3290 1 0.0 2.5691804042970592e+00 4.6167227214868952e+01 2.3495632358981229e+01 +864 1 0.0 2.6173019875147761e+00 4.3909971487462542e+01 2.2356802701062062e+01 +3289 2 0.0 2.6999044819144258e+00 4.6515143335015637e+01 2.4457758196445063e+01 +8274 1 0.0 3.0544483434449421e-01 4.5419521626211463e+01 2.6538253885126498e+01 +3291 1 0.0 2.1374356746279126e+00 4.6012723948222344e+01 2.5033405415355862e+01 +8272 2 0.0 6.8380307513371652e-01 4.5175384105466513e+01 2.5718577462311579e+01 +8273 1 0.0 -1.9973929623838371e-02 4.4800875874288494e+01 2.5207208883005585e+01 +4721 1 0.0 4.6879159041925291e+00 4.5305677157896000e+01 2.2283745523070895e+01 +1092 1 0.0 -1.1035095529479463e-01 4.4422518954269606e+01 3.1029208935619032e+01 +3916 2 0.0 8.0565871933996736e-01 4.6086774072846325e+01 3.1729088474452627e+01 +2712 1 0.0 4.9569116718291335e+00 4.5124953113798661e+01 3.0991410636356768e+01 +3917 1 0.0 1.6057007839081205e+00 4.6094453689148558e+01 3.1185788521097873e+01 +3918 1 0.0 2.1427632348646108e-01 4.6646113022237842e+01 3.1172411871822394e+01 +469 2 0.0 1.2852396197246452e+00 4.6242945351239257e+01 2.8248330472247289e+01 +470 1 0.0 2.1756795903993589e+00 4.6475570553434004e+01 2.8531079388602603e+01 +2242 2 0.0 3.7934906481881177e+00 4.6590159664824320e+01 2.9312449881574270e+01 +2244 1 0.0 4.1262369487602912e+00 4.5712883009128447e+01 2.8933441013591896e+01 +550 2 0.0 4.6542101384644132e+00 4.4176709936630282e+01 2.7869815547902711e+01 +552 1 0.0 4.9890714171628154e+00 4.3915561125170875e+01 2.8733965275001697e+01 +551 1 0.0 3.9255420965375443e+00 4.3551208508223660e+01 2.7852218911262813e+01 +1831 2 0.0 4.7465692086306541e+00 4.7010735968924116e+01 3.2165848283661546e+01 +6613 2 0.0 2.3931685649680245e+00 4.4257876669404482e+01 3.3714383673307722e+01 +7379 1 0.0 2.6834950348677573e+00 4.4408923253064209e+01 3.5358013434760707e+01 +1697 1 0.0 4.8560775549001320e+00 4.3883114893683292e+01 3.4581031119612177e+01 +6614 1 0.0 2.1049945092611004e+00 4.3307721517731473e+01 3.3630252785244721e+01 +8342 1 0.0 4.4540591136191896e+00 4.4942096868841034e+01 3.7599782817056337e+01 +8343 1 0.0 4.9508293009102911e+00 4.5870211458498716e+01 3.8720754767611851e+01 +7380 1 0.0 2.1158802102159284e+00 4.5367676109500422e+01 3.6431864973902648e+01 +7378 2 0.0 2.7761283518930342e+00 4.4674403135313916e+01 3.6303195889119863e+01 +8341 2 0.0 5.0791643548608292e+00 4.4915036348863048e+01 3.8417400971724703e+01 +6615 1 0.0 1.6076980259902438e+00 4.4640031646005824e+01 3.3230782704885385e+01 +1000 2 0.0 2.9693039469427869e+00 4.5076189755041383e+01 4.2341093891854086e+01 +6809 1 0.0 3.7174742082784276e+00 4.3743079553173970e+01 4.0893816099880212e+01 +6810 1 0.0 4.8819135227272028e+00 4.3843531360799176e+01 3.9906143788474481e+01 +1001 1 0.0 3.2586449917314262e+00 4.5834275369965283e+01 4.1882170827910187e+01 +680 1 0.0 8.5278369427310685e-01 4.5105323313491951e+01 4.1806479284385503e+01 +1002 1 0.0 3.1427178791862818e+00 4.5227741805045405e+01 4.3337746659041457e+01 +822 1 0.0 4.3382536686774040e+00 4.3172595202746777e+01 4.3187102127971770e+01 +681 1 0.0 -1.9345047543156912e-02 4.5670055545253312e+01 4.0661680871632726e+01 +679 2 0.0 -8.0618561038269254e-02 4.5017732596644414e+01 4.1412130617518898e+01 +6808 2 0.0 4.4759107294928624e+00 4.3239170848078153e+01 4.0589953488483843e+01 +8012 1 0.0 5.9860958774324979e-01 4.5096296001060423e+01 4.4071972065835027e+01 +5370 1 0.0 9.7602658716710149e+00 4.5316059351955618e-01 1.7875524038139112e-01 +6720 1 0.0 5.5980597662969744e+00 3.1566723941662982e+00 2.8718404159132904e-01 +639 1 0.0 8.5080585033432445e+00 2.5497704800255923e+00 4.0043632111605492e+00 +8345 1 0.0 9.1411621105954417e+00 3.2627491768798560e+00 1.2609287364580433e+00 +206 1 0.0 1.0424253464498019e+01 -3.8084163450958775e-02 2.2922388675811791e+00 +6719 1 0.0 5.6109040684310409e+00 2.0591326116378004e+00 1.3091891271271447e+00 +637 2 0.0 8.3716994000038660e+00 1.7763968592721966e+00 4.5386970551229853e+00 +3737 1 0.0 6.6425188366861470e+00 1.1106265184976094e+00 3.8930920990382294e+00 +207 1 0.0 9.5655835343628368e+00 2.6867773630594094e-01 3.5928648721282883e+00 +3736 2 0.0 5.8902041520183444e+00 1.0233471220769530e+00 3.2832487266011237e+00 +3944 1 0.0 7.8791760202528920e+00 2.0041164979403128e+00 4.2358874103913957e-01 +3943 2 0.0 8.6539573303257917e+00 2.1719975841761689e+00 -1.0260019197587569e-01 +6718 2 0.0 5.8792320425551861e+00 2.2531962235383309e+00 4.4352765742270450e-01 +3738 1 0.0 5.5438606869425460e+00 1.5258982933261572e-01 3.5474861807716542e+00 +5368 2 0.0 1.0263922318320315e+01 -2.7373638115435844e-01 4.2918939251778931e-01 +8344 2 0.0 9.3729010739302492e+00 3.5638098482099876e+00 2.1635578246513338e+00 +205 2 0.0 1.0340181925225414e+01 -2.9034169030240170e-01 3.2586222947959689e+00 +5129 1 0.0 6.5739552529274548e+00 4.1213185677011932e-01 9.7785656000778207e+00 +5128 2 0.0 6.9568881880209164e+00 8.5839470468375878e-01 8.9560628928971671e+00 +5130 1 0.0 7.7474746649422848e+00 2.8659729384579813e-01 8.6961437237993398e+00 +4396 2 0.0 1.0455059814923082e+01 6.1678436700695793e-01 7.3615574759210025e+00 +4398 1 0.0 9.7471938444680699e+00 -8.4686541197132315e-02 7.2970256024111890e+00 +6702 1 0.0 7.9495413353406104e+00 2.8723054094471223e+00 9.7706586694851172e+00 +8415 1 0.0 9.5273263086567379e+00 2.5826033595086741e+00 7.5960027580528813e+00 +8413 2 0.0 8.9685249021209579e+00 3.3148849776396547e+00 7.2889366470409795e+00 +2876 1 0.0 5.6778933466390775e+00 8.0964933185923060e-01 7.6414913514414966e+00 +6700 2 0.0 8.1822323405802102e+00 3.5697132805069063e+00 1.0340021763865531e+01 +638 1 0.0 8.5839422809095911e+00 2.1235520642499441e+00 5.4084323592850527e+00 +4397 1 0.0 1.0864732212943107e+01 6.9913959190481401e-01 6.4548375982918031e+00 +2877 1 0.0 5.5788516922314422e+00 1.9154266515533269e+00 6.6061579003378554e+00 +752 1 0.0 9.8677502188278901e+00 2.4304145667575980e+00 1.5777299317903363e+01 +3810 1 0.0 6.1646964596866916e+00 2.8641979137395794e+00 1.2535056095791262e+01 +6452 1 0.0 5.6935024817366555e+00 2.0848417968013004e+00 1.5999350550115757e+01 +1023 1 0.0 8.9745825890090494e+00 5.6987100429930815e-01 1.5094579732521625e+01 +3370 2 0.0 1.0516731272080047e+01 2.8460641339716366e+00 1.2509928620885555e+01 +3371 1 0.0 1.0442118711621054e+01 2.4157181721967929e+00 1.3379899926830468e+01 +751 2 0.0 1.0178322224078991e+01 1.7872138126994175e+00 1.5125842881672018e+01 +6701 1 0.0 8.9200148739685883e+00 3.2039947944239393e+00 1.0876950217967005e+01 +753 1 0.0 1.0905989206186645e+01 1.2539621633458138e+00 1.5522143240616161e+01 +1021 2 0.0 8.1996192157829313e+00 1.5118246693148762e-02 1.4920310273653937e+01 +1867 2 0.0 6.0788397467700381e+00 -7.4256147224902147e-02 1.1601092034874162e+01 +3809 1 0.0 5.5364317406878403e+00 1.5272207643249449e+00 1.2061013739322085e+01 +5098 2 0.0 1.0924574771098415e+01 2.8543828798757733e+00 1.8665942873731336e+01 +3590 1 0.0 9.3371923630290645e+00 6.9985185125631411e-01 2.0694288588824968e+01 +6181 2 0.0 6.4575003043278008e+00 2.7382303875366878e+00 1.9519281597992844e+01 +4838 1 0.0 7.4462379540772137e+00 -1.4610814482039944e-01 1.6725667090674349e+01 +3589 2 0.0 9.6488088749843222e+00 1.3737636576184766e+00 2.1349335407934863e+01 +4837 2 0.0 6.7511082210162909e+00 -2.0498666713640920e-01 1.7448283099735065e+01 +5099 1 0.0 1.0550250135153352e+01 1.9811274713555220e+00 1.8661181032568862e+01 +6183 1 0.0 7.3317548134301704e+00 2.3600238122334014e+00 1.9456765291569791e+01 +6182 1 0.0 6.3769027108164931e+00 3.1852511457483041e+00 2.0393994064516068e+01 +6453 1 0.0 5.4182437275309470e+00 7.5608554540072848e-01 1.6723811243524057e+01 +5100 1 0.0 1.0232126836251179e+01 3.4840447147655440e+00 1.8965018872969242e+01 +5986 2 0.0 9.3059886387055695e+00 1.2595034699848882e+00 2.4884120923211871e+01 +5987 1 0.0 9.1573563556013973e+00 2.1313680932548711e+00 2.4462670999617540e+01 +4500 1 0.0 1.0855205323109452e+01 3.1732625619882615e-01 2.4900506694778411e+01 +8531 1 0.0 9.3848090686276233e+00 1.0742334922349344e+00 2.6959080986680753e+01 +5988 1 0.0 8.5006668152401677e+00 7.6477407537881859e-01 2.4678171293966400e+01 +5518 2 0.0 9.0565238527342267e+00 3.5817518979848608e+00 2.3353510225458699e+01 +7434 1 0.0 5.9538816151611265e+00 2.4580187036749057e-01 2.4908607954207536e+01 +5519 1 0.0 9.6053730438970515e+00 3.3076117650815928e+00 2.2583868892143645e+01 +3591 1 0.0 9.7830547031513433e+00 8.0162523951718168e-01 2.2143745792480829e+01 +8532 1 0.0 1.0233062374624561e+01 2.3241359534656643e+00 2.7387133959826510e+01 +7725 1 0.0 7.5866223743854615e+00 2.7255896075824717e+00 3.2034867399601978e+01 +1012 2 0.0 1.0710038224875982e+01 2.6399700707577369e+00 3.2277693532969181e+01 +517 2 0.0 6.8224378638634029e+00 1.3470131949847222e+00 2.9136198826909357e+01 +7724 1 0.0 7.3134455949160220e+00 1.8538784577838441e+00 3.0690493869471585e+01 +8530 2 0.0 9.5695358821188030e+00 1.7125593217766153e+00 2.7723236790476427e+01 +1014 1 0.0 9.8540178520020394e+00 2.9087227402780158e+00 3.1956705058378457e+01 +518 1 0.0 6.0488183191437779e+00 1.8235644631845429e+00 2.8900238631096244e+01 +519 1 0.0 7.3481042523246289e+00 1.1936643393748707e+00 2.8367199481110323e+01 +6288 1 0.0 1.0336235303530216e+01 -2.0189877456945837e-02 2.8774654734619041e+01 +7723 2 0.0 7.3471806538166442e+00 1.8158876552992829e+00 3.1670778513644361e+01 +183 1 0.0 1.0470778947341241e+01 9.5866649191286335e-01 3.3141270726760098e+01 +1832 1 0.0 5.5933502162080071e+00 -2.2742812600199178e-01 3.2634388652459549e+01 +8286 1 0.0 1.0189728880713657e+01 1.6153846839194115e+00 3.5512957023447072e+01 +3974 1 0.0 6.5321323432734886e+00 2.1655128648888060e+00 3.4365797130449309e+01 +8284 2 0.0 1.0162356534813963e+01 1.8363848127189994e+00 3.6451075746606207e+01 +3973 2 0.0 5.6703948153887049e+00 2.2661902166090941e+00 3.4783722229936885e+01 +181 2 0.0 1.0424776344547176e+01 2.8853232456590350e-01 3.3836854886999745e+01 +6685 2 0.0 5.4115500274130346e+00 1.4979374119230235e+00 3.7571766461212007e+01 +2762 1 0.0 7.0680213502092846e+00 7.7829135535229321e-01 3.7872383643454015e+01 +2761 2 0.0 7.8051480640916644e+00 2.2783728785355606e-01 3.8220469615757708e+01 +6687 1 0.0 5.4314163965497810e+00 2.0102048533053511e+00 3.6713732401938586e+01 +8285 1 0.0 1.0854983212873549e+01 2.4836030424521436e+00 3.6666322148926795e+01 +8191 2 0.0 8.2204817047756364e+00 3.2897941662614296e+00 3.8675139338684758e+01 +2763 1 0.0 8.5789464612808697e+00 2.9592554974384466e-01 3.7610759218940103e+01 +8193 1 0.0 8.1664680232565630e+00 3.4919326053432660e+00 3.7700744958177069e+01 +8294 1 0.0 1.0675850487024805e+01 4.3355853046122483e-01 3.7522117452729432e+01 +8192 1 0.0 8.3234143082244501e+00 2.3172716013830290e+00 3.8641260034687775e+01 +3945 1 0.0 8.2457755253499752e+00 2.4582911650806314e+00 4.3700648537243552e+01 +1701 1 0.0 5.8631113695369876e+00 1.0914677460893016e+00 4.3462095477897265e+01 +1700 1 0.0 6.4312782718074004e+00 1.2023120266930293e-01 4.2340796339392369e+01 +4576 2 0.0 7.7839636260416221e+00 3.1593312462490064e+00 4.2054646146334932e+01 +4577 1 0.0 8.4445240167205000e+00 2.9938702621854927e+00 4.1353820992327613e+01 +1699 2 0.0 5.7918557882519943e+00 1.9323733446516123e-01 4.3049509550590500e+01 +3367 2 0.0 1.1016767105107636e+01 2.6069180696734384e+00 4.1704441601638635e+01 +8630 1 0.0 6.9921074674794221e+00 5.8523106608335551e+00 3.7912845134196171e+00 +8631 1 0.0 7.4835465693047265e+00 6.4471289182702254e+00 2.4777625123687712e+00 +8346 1 0.0 8.7591210043429193e+00 4.2872986813505181e+00 2.4621603785003696e+00 +1942 2 0.0 7.6265620573921096e+00 7.2961321747472923e+00 6.6236143712003137e-01 +819 1 0.0 9.6671145939065912e+00 6.4448221888777022e+00 3.4784483077671404e+00 +818 1 0.0 1.0805795131726072e+01 6.1621738501737005e+00 2.5901017859713451e+00 +8629 2 0.0 7.6577896901598050e+00 5.7789994385501871e+00 3.1532988099543444e+00 +817 2 0.0 1.0639492817610915e+01 6.6475214869782944e+00 3.4217974433786966e+00 +3426 1 0.0 1.0698194659001910e+01 3.9968717957542710e+00 2.7713353653266548e-02 +1944 1 0.0 6.6574843235713868e+00 7.4891492818345275e+00 6.0680885427754405e-01 +1212 1 0.0 7.4264397078242288e+00 6.5185518307588843e+00 9.5175944514413349e+00 +689 1 0.0 9.9271828104079969e+00 6.2756628732333004e+00 9.8177723340726395e+00 +7115 1 0.0 6.9602122654557270e+00 3.7221871477531012e+00 7.6981168408631788e+00 +6667 2 0.0 1.0882151077494473e+01 7.2699607461241742e+00 6.9945245480396725e+00 +6668 1 0.0 1.0285135516595204e+01 6.7689752267313130e+00 7.5887359782521289e+00 +690 1 0.0 9.1162581812371482e+00 5.2534706835898204e+00 9.0281124704879527e+00 +1210 2 0.0 6.5352942980357653e+00 6.9044491128340724e+00 9.6391780348034573e+00 +688 2 0.0 9.1831202539164813e+00 6.2695379098744892e+00 9.0649630472798286e+00 +1211 1 0.0 5.8759221052579838e+00 6.2366200035181487e+00 1.0046425931983615e+01 +7116 1 0.0 5.8425840722939926e+00 4.1324964214551576e+00 8.5917425333225630e+00 +7114 2 0.0 5.9873419647072215e+00 3.9145203759544911e+00 7.6023082778280466e+00 +8414 1 0.0 9.7078360990056627e+00 3.8971083575425807e+00 6.9479795543893204e+00 +4038 1 0.0 5.4727257229782964e+00 5.4612287123650578e+00 6.6085581206073600e+00 +4037 1 0.0 5.7795395085118475e+00 6.7307321899427972e+00 7.4900125834354458e+00 +4847 1 0.0 8.9932514243398494e+00 5.3168782185716896e+00 1.6299642070435581e+01 +2114 1 0.0 5.6578774394151452e+00 4.2347082158326588e+00 1.0871577590174072e+01 +5695 2 0.0 5.6940589789567708e+00 6.9861343770055750e+00 1.2836743289062209e+01 +4848 1 0.0 1.0312470690870867e+01 5.1636231003715762e+00 1.5643933328579790e+01 +5060 1 0.0 5.9327439485353999e+00 4.0372394085516499e+00 1.4791072871487613e+01 +4846 2 0.0 9.3866190254299973e+00 5.1073525001127447e+00 1.5363612070514595e+01 +5324 1 0.0 8.6726321855836126e+00 6.7585027673888733e+00 1.4129104577104467e+01 +5061 1 0.0 7.5217046373385115e+00 4.2321035176027229e+00 1.4846857747148016e+01 +5696 1 0.0 6.5511256072022688e+00 7.4329601088694357e+00 1.2936524042787200e+01 +5059 2 0.0 6.8047954774582768e+00 3.6087798670009481e+00 1.4639934896933319e+01 +788 1 0.0 1.0385668861441534e+01 5.3792425129827883e+00 2.0765540056096949e+01 +2787 1 0.0 6.6165148579774229e+00 5.8107595485865566e+00 1.7353094991283214e+01 +787 2 0.0 9.7961510247128754e+00 4.8707860687605571e+00 2.0150573540656975e+01 +3155 1 0.0 6.6107116778358197e+00 7.1468788423932130e+00 1.9002921124869673e+01 +2785 2 0.0 7.5259876503476457e+00 6.0347557152787825e+00 1.7665529274301349e+01 +2447 1 0.0 6.4684617098614021e+00 7.4005235106516336e+00 2.1388425022249159e+01 +789 1 0.0 9.3570147170371900e+00 5.6308555089403107e+00 1.9685915621530757e+01 +2786 1 0.0 7.5672250440523223e+00 6.9248732848246481e+00 1.7231371829185715e+01 +4364 1 0.0 9.8579082530248563e+00 7.0373485385610719e+00 2.4567228258645461e+01 +4363 2 0.0 1.0000392568415045e+01 6.0922275171801603e+00 2.4667307898768641e+01 +4365 1 0.0 9.8858957838885413e+00 5.9280463287513081e+00 2.5635126924163067e+01 +6541 2 0.0 6.2531176214351252e+00 5.0086117587936680e+00 2.7222590804084124e+01 +8283 1 0.0 7.2066456619863262e+00 3.9629705689322154e+00 2.2544966026372666e+01 +8281 2 0.0 6.3092601375706003e+00 4.0629988582401797e+00 2.2159805978783531e+01 +2446 2 0.0 6.1424706206761090e+00 7.1485411187153955e+00 2.2320499651180512e+01 +3111 1 0.0 6.0886498238478461e+00 6.8758757661494059e+00 2.4467497883589189e+01 +6543 1 0.0 5.7383737389626308e+00 5.6576905147300982e+00 2.6661453493490455e+01 +1387 2 0.0 8.8344209144017452e+00 5.6098023431840147e+00 2.7589260971488613e+01 +5520 1 0.0 9.3899321694799909e+00 4.5012521378678496e+00 2.3717908192849240e+01 +3109 2 0.0 5.4316144968165885e+00 6.9499434639680526e+00 2.5223353764334973e+01 +6542 1 0.0 5.6688081067080907e+00 4.2340691671095474e+00 2.7242054165408188e+01 +8282 1 0.0 6.1933974772670091e+00 4.9785086542355916e+00 2.2373601386015345e+01 +8439 1 0.0 6.8078949013443575e+00 4.9460930396746638e+00 3.2546298740470675e+01 +437 1 0.0 9.3082007206036419e+00 5.7209260118041456e+00 3.2433031898571414e+01 +3348 1 0.0 6.4192933506894576e+00 5.7527315634401095e+00 2.9090906425486658e+01 +436 2 0.0 1.0002179818911882e+01 6.1910967161383139e+00 3.1931380692844559e+01 +3347 1 0.0 7.1120534686754953e+00 6.7332376027727374e+00 2.9994765001344184e+01 +3032 1 0.0 1.0572442717296768e+01 5.8564738079507856e+00 3.0182741026155384e+01 +8437 2 0.0 7.6891396431931742e+00 4.5836360508646141e+00 3.2738441712332801e+01 +438 1 0.0 1.0609243188318839e+01 6.5268157146637336e+00 3.2663434416706409e+01 +3346 2 0.0 6.2687720129828026e+00 6.3938027635001227e+00 2.9783457486582233e+01 +3031 2 0.0 1.1040953170348024e+01 5.7540387863401516e+00 2.9347162305289721e+01 +1389 1 0.0 9.2380732829560035e+00 5.0676694291147317e+00 2.8303052512285195e+01 +4649 1 0.0 9.1344549582563186e+00 7.2611947056573731e+00 2.8442057435817969e+01 +1388 1 0.0 7.8693251717898036e+00 5.4693687561124520e+00 2.7621959465329045e+01 +8048 1 0.0 8.2036858412102074e+00 5.4404432900652484e+00 3.6214133809957431e+01 +4301 1 0.0 1.0931658574579700e+01 6.8829161590335719e+00 3.5700814241866951e+01 +8047 2 0.0 8.3489777053814791e+00 4.4962398449989731e+00 3.6031392856371838e+01 +5217 1 0.0 6.3487296010415273e+00 6.9455314188842872e+00 3.6785187543347106e+01 +8438 1 0.0 7.9004377047302530e+00 4.7801507893704240e+00 3.3660565582645845e+01 +4300 2 0.0 1.0013055973311335e+01 6.5707269423802330e+00 3.5389512726625853e+01 +4302 1 0.0 9.6103604536389255e+00 7.3898645759799342e+00 3.5182022743184532e+01 +8049 1 0.0 9.3398134376364244e+00 4.5523342064401353e+00 3.6150015713278108e+01 +2759 1 0.0 5.4763185645784027e+00 5.2271419371576693e+00 3.8318843940951069e+01 +5215 2 0.0 7.2636903793477829e+00 7.2018431564334096e+00 3.6485430019530710e+01 +4578 1 0.0 8.1378352812484298e+00 3.9686607076689278e+00 4.2517187749597440e+01 +7504 2 0.0 6.2461041017347956e+00 4.6041524604092157e+00 4.0038586272652665e+01 +1093 2 0.0 9.0178375971150810e+00 5.1222334333986357e+00 4.3647461505696143e+01 +7313 1 0.0 6.7882826142437303e+00 6.3577247363465270e+00 4.0877662325476976e+01 +7312 2 0.0 6.9579437016543242e+00 7.2791474087567227e+00 4.1071002943347978e+01 +1095 1 0.0 9.7203527543924313e+00 5.7558181928797758e+00 4.3405322173912509e+01 +7506 1 0.0 6.9827629596814065e+00 4.0648454800252374e+00 3.9613988977767605e+01 +7505 1 0.0 5.8977329725088516e+00 4.1123539417357842e+00 4.0807954397125442e+01 +1094 1 0.0 8.4248232157468319e+00 5.6284842762506528e+00 4.4121400065508183e+01 +627 1 0.0 7.5417629038703753e+00 1.0984049340960604e+01 1.0128597469923453e+00 +6516 1 0.0 5.8764095248919626e+00 8.0837261067027004e+00 4.1147189023904227e+00 +6836 1 0.0 9.1093422477644594e+00 9.0782480150161913e+00 5.1609090621939773e+00 +625 2 0.0 6.5775466911229454e+00 1.1004812835799616e+01 1.3226413177972984e+00 +3572 1 0.0 7.3709060333187209e+00 9.7290218121146115e+00 2.9574026754024509e+00 +3573 1 0.0 7.1050874698804449e+00 1.0038954723910797e+01 4.4045962567596213e+00 +807 1 0.0 9.6881636484874516e+00 1.0405624563058279e+01 9.6085636127132368e-01 +3571 2 0.0 7.6020524110562917e+00 9.4590744226880474e+00 3.7967330752691018e+00 +805 2 0.0 8.8515054307204792e+00 1.0006498488246240e+01 6.3167568626669091e-01 +1943 1 0.0 8.0314212111202803e+00 8.2082253209253260e+00 6.1110900386682621e-01 +6835 2 0.0 9.4603596172410516e+00 9.3249761435871914e+00 6.0719521962164045e+00 +5669 1 0.0 1.0155008606445325e+01 1.1176914778637119e+01 6.0588578491587022e+00 +8473 2 0.0 7.0682450002289476e+00 9.9373575538169963e+00 7.4277376142418463e+00 +6837 1 0.0 9.9890656493910495e+00 8.5560665868643326e+00 6.4587760742148195e+00 +8474 1 0.0 7.1144424043234524e+00 1.0106682982908454e+01 8.4101111172428951e+00 +8475 1 0.0 7.8768920594858223e+00 9.4712241544892368e+00 7.1996163698604745e+00 +8357 1 0.0 9.1049612213522408e+00 9.9791307342491979e+00 9.8790494922311129e+00 +4658 1 0.0 6.1712851558559851e+00 1.0888553690001514e+01 6.1984897260809770e+00 +8356 2 0.0 1.0047103905122910e+01 1.0227662119103162e+01 1.0002466535008894e+01 +936 1 0.0 6.8751349384845906e+00 8.5765495112334502e+00 9.8115798253941477e+00 +934 2 0.0 7.1574455056552404e+00 9.5589978442273242e+00 9.9968760504420420e+00 +935 1 0.0 6.4158072390757006e+00 9.7976100119300895e+00 1.0554573084062994e+01 +4657 2 0.0 5.8844711864621990e+00 1.1362699817344943e+01 5.4034322910893069e+00 +8358 1 0.0 1.0524652094991684e+01 9.5067254308940754e+00 9.4970775980816988e+00 +2653 2 0.0 9.9783733398926842e+00 1.0028645386329739e+01 1.3279577575793683e+01 +739 2 0.0 8.6242857337035055e+00 9.1597156874217855e+00 1.6269132509985926e+01 +7918 2 0.0 5.9017223157362784e+00 1.1218601941468100e+01 1.4084358869868582e+01 +2655 1 0.0 1.0111994035116304e+01 9.9506416152326516e+00 1.2336699593367079e+01 +5325 1 0.0 8.3939172788223892e+00 8.1725649539223788e+00 1.4752871370349833e+01 +2654 1 0.0 9.5853062083911738e+00 9.1530993266509650e+00 1.3447912558282695e+01 +5323 2 0.0 8.4681472184216222e+00 7.7287580782603307e+00 1.3896298765855992e+01 +2016 1 0.0 1.0799752363211562e+01 1.1261587719954228e+01 1.4172934380623230e+01 +6464 1 0.0 6.5614526584399737e+00 1.1378360973581172e+01 1.5788770908808157e+01 +740 1 0.0 8.2397645372192976e+00 1.0078454010691466e+01 1.6335788948692930e+01 +2089 2 0.0 1.0889491167899372e+01 8.3843913013832232e+00 1.7925485710992159e+01 +8117 1 0.0 1.0750734433285450e+01 1.1405074425401777e+01 1.8510672521113392e+01 +4621 2 0.0 7.9783679327346047e+00 1.0043559131273913e+01 1.9932654702637805e+01 +3154 2 0.0 6.3179570220105630e+00 7.8643929226997606e+00 1.9604157448553490e+01 +4622 1 0.0 7.2790518983188441e+00 9.3183963950974160e+00 1.9833725882439960e+01 +4623 1 0.0 8.8292978699378661e+00 9.6331211391780975e+00 1.9703038091747256e+01 +5115 1 0.0 7.6733000510539178e+00 1.1220661608287099e+01 2.1230930252972311e+01 +741 1 0.0 9.2762397226033979e+00 8.9670318062045773e+00 1.6985096674530606e+01 +6465 1 0.0 5.9925652210795137e+00 1.1253803821958384e+01 1.7203139248973212e+01 +4869 1 0.0 8.5604595177427800e+00 9.0022126973168213e+00 2.4206980458243923e+01 +2769 1 0.0 1.0321431711410220e+01 1.0755099793087622e+01 2.7354713097885579e+01 +4867 2 0.0 9.5648590163726048e+00 9.0049386073928357e+00 2.4071309335354261e+01 +4868 1 0.0 9.8334168236578368e+00 9.2458780995532077e+00 2.3146524454342813e+01 +2767 2 0.0 1.0242958814185146e+01 9.9038193866594728e+00 2.6939026904457538e+01 +2768 1 0.0 1.0205938664654260e+01 9.9236501150910179e+00 2.5964019789825457e+01 +2448 1 0.0 5.4719961574838267e+00 7.8754166718334044e+00 2.2467654378819248e+01 +3110 1 0.0 5.5082473050556935e+00 7.9052094542527023e+00 2.5519495855344786e+01 +7933 2 0.0 6.5730185778260726e+00 9.3072422854713839e+00 2.5264924712775816e+01 +7934 1 0.0 6.0549185547700350e+00 9.9446686131573401e+00 2.4716854116850328e+01 +7935 1 0.0 6.7856117660359292e+00 9.9363935109968704e+00 2.5966114971070244e+01 +4314 1 0.0 5.7253644311077121e+00 1.1121184782171149e+01 2.2569716078379077e+01 +4650 1 0.0 9.7096626260042633e+00 8.7252964787855394e+00 2.8180562982742089e+01 +7257 1 0.0 5.8013629448791075e+00 9.2672630500367319e+00 3.1342509667472985e+01 +3983 1 0.0 8.4843391594092044e+00 8.6137564146243530e+00 3.0741661629006998e+01 +3982 2 0.0 8.0100472743263573e+00 9.1578046305403511e+00 3.1419698450470872e+01 +3984 1 0.0 8.1173641365949383e+00 1.0087404033428010e+01 3.1074054964660661e+01 +4648 2 0.0 9.4593362611820471e+00 8.0977998210907156e+00 2.8844328035529184e+01 +7001 1 0.0 1.0870310694012636e+01 8.3477336593673996e+00 3.0010276892154316e+01 +7256 1 0.0 5.3774450772742988e+00 1.0678334787250503e+01 3.1695510572383522e+01 +1826 1 0.0 8.3477917991761057e+00 9.0723942443205416e+00 3.3140927797864791e+01 +1827 1 0.0 9.6906093329942902e+00 8.8672014168194657e+00 3.3867764476951137e+01 +1825 2 0.0 8.7824791837527183e+00 9.0448666074542299e+00 3.4077989514278983e+01 +3515 1 0.0 5.8646221412337631e+00 8.9753754935905601e+00 3.3901557362067081e+01 +5216 1 0.0 7.1734914935149829e+00 7.5555455978936843e+00 3.5566822605985905e+01 +4257 1 0.0 1.0249905338856335e+01 9.7551310736425751e+00 3.8164398613147313e+01 +3534 1 0.0 8.1608212868370860e+00 8.3722804331104932e+00 3.7697482523490848e+01 +3532 2 0.0 8.6528814659782523e+00 8.7786339366418265e+00 3.8411008308532416e+01 +4989 1 0.0 8.5056362511710191e+00 1.0526669608118748e+01 3.4834511912327912e+01 +2204 1 0.0 6.1383392423935206e+00 1.1246034363019382e+01 3.8400087550493623e+01 +4987 2 0.0 8.1633338709900691e+00 1.1230884063794544e+01 3.5430109181353401e+01 +3514 2 0.0 5.7767148369910366e+00 8.0202335046750317e+00 3.4141273405247958e+01 +3533 1 0.0 8.1048402987350219e+00 9.5303891145015243e+00 3.8714304620158487e+01 +2203 2 0.0 7.0745949935269534e+00 1.1061900835358040e+01 3.8311000670463883e+01 +7314 1 0.0 7.5285242448209626e+00 7.5683852046321256e+00 4.0321679668199081e+01 +7141 2 0.0 8.3189921088192822e+00 9.6493948992375476e+00 4.2406344837907596e+01 +7143 1 0.0 8.0286447166201320e+00 1.0532761114019495e+01 4.2023718965077805e+01 +4514 1 0.0 1.0224015234186608e+01 9.9207906108193047e+00 4.2313170474851873e+01 +7142 1 0.0 7.7815992683852144e+00 8.8770909036436443e+00 4.2189367457914003e+01 +2345 1 0.0 1.0839278998782779e+01 7.7613512596847070e+00 3.9654094472856215e+01 +4515 1 0.0 1.0922882083601182e+01 1.0913507134084146e+01 4.3331101520800701e+01 +806 1 0.0 8.9071418264626789e+00 9.9263112800828388e+00 4.4312557059966935e+01 +1501 2 0.0 7.0943846964583734e+00 1.2930965675404137e+01 3.4536853072810056e+00 +1503 1 0.0 6.7685763666380927e+00 1.2313795889044327e+01 4.1127350468964918e+00 +626 1 0.0 6.5890429073122583e+00 1.1812607609227385e+01 1.8547585811335718e+00 +191 1 0.0 9.9322550868826394e+00 1.4635261862324560e+01 2.2542236343976665e+00 +1502 1 0.0 6.7207745890262798e+00 1.3771705380575140e+01 3.8367382986303786e+00 +7513 2 0.0 9.8850059045833927e+00 1.3200360212262861e+01 3.0552182947476352e+00 +7514 1 0.0 1.0400684629360477e+01 1.3284649113320764e+01 3.8472898988644859e+00 +7515 1 0.0 8.8969636819245324e+00 1.3006882154115473e+01 3.3032062485416929e+00 +6983 1 0.0 8.3422822802456729e+00 1.4496956477254423e+01 9.6496807342134794e+00 +2268 1 0.0 5.7770107546651479e+00 1.2551276954192385e+01 7.6572810606060111e+00 +5540 1 0.0 1.0208761236280004e+01 1.3206955434874153e+01 8.7706493350287928e+00 +5541 1 0.0 1.0601458620432240e+01 1.1733701999116253e+01 9.0633200688176530e+00 +6984 1 0.0 8.6693669633532444e+00 1.4911817571056355e+01 8.1701040718522204e+00 +6982 2 0.0 8.5067972056387511e+00 1.4184688309672124e+01 8.7307269052348495e+00 +5668 2 0.0 1.0390899471783097e+01 1.2171665908761964e+01 5.9745162426216680e+00 +2267 1 0.0 6.7164509126214176e+00 1.3555825906539397e+01 8.3197122666934771e+00 +5670 1 0.0 1.0655374253735136e+01 1.2288413052011400e+01 6.8935172262558231e+00 +2266 2 0.0 5.7594353515176344e+00 1.3288612053711446e+01 8.3231091552557004e+00 +1601 1 0.0 5.4043068307284239e+00 1.5357298573631171e+01 7.2741260966740322e+00 +3339 1 0.0 5.3852709786835380e+00 1.2217466311763536e+01 9.9513344139481266e+00 +5539 2 0.0 1.1040717945922621e+01 1.2627840648503133e+01 8.8641879920229396e+00 +7424 1 0.0 7.8827725938169539e+00 1.4723857629771013e+01 1.2316461843532190e+01 +7423 2 0.0 8.1638048360396365e+00 1.5424601846120103e+01 1.1572894666356001e+01 +6813 1 0.0 1.0046683624617840e+01 1.3277853677036878e+01 1.4829013608761096e+01 +6812 1 0.0 9.2849030784500517e+00 1.4015953417046445e+01 1.6028532927234096e+01 +4990 2 0.0 7.8332331519708180e+00 1.2278067912412700e+01 1.2012384382926655e+01 +2154 1 0.0 7.7474623890585299e+00 1.4490581216275380e+01 1.4472184485782678e+01 +6811 2 0.0 9.4303174088358368e+00 1.3999947274193838e+01 1.5065930871640914e+01 +3338 1 0.0 6.0389794935172780e+00 1.1921478641141309e+01 1.1311849059001744e+01 +2152 2 0.0 6.8089133043133394e+00 1.4659276084318439e+01 1.4083363064482064e+01 +7919 1 0.0 5.6440156948836702e+00 1.2152502583658698e+01 1.4162815516487489e+01 +4992 1 0.0 8.6601114636796215e+00 1.1936478167472806e+01 1.1740635493255901e+01 +4991 1 0.0 7.8454748793688598e+00 1.2045336486224818e+01 1.2992926242596880e+01 +4797 1 0.0 5.9121179772429597e+00 1.3384648750414263e+01 1.7242142800634145e+01 +4886 1 0.0 5.8848148645228031e+00 1.4206820303193087e+01 1.9943233845451765e+01 +4887 1 0.0 6.8753651147186536e+00 1.3599743563811924e+01 2.0858399829538989e+01 +4885 2 0.0 6.4380325944693997e+00 1.4417224698038149e+01 2.0681928852287889e+01 +6463 2 0.0 6.7161767547453675e+00 1.1687915444110818e+01 1.6694629210844020e+01 +3895 2 0.0 9.2628856722979052e+00 1.1906211106332657e+01 1.8252216938020013e+01 +5311 2 0.0 8.5305058400386589e+00 1.4547046173396838e+01 1.8094069359223436e+01 +3897 1 0.0 9.0220969860703217e+00 1.2845489374184243e+01 1.8069579551884296e+01 +725 1 0.0 1.0926298750486586e+01 1.3041393746494087e+01 1.9760244225257793e+01 +5312 1 0.0 7.5857478934374853e+00 1.4690751933057481e+01 1.8296687247622369e+01 +5113 2 0.0 7.2607684033303315e+00 1.1882880930888794e+01 2.1849765042507087e+01 +4795 2 0.0 5.6625070483149997e+00 1.3998870371766126e+01 1.7983424526006779e+01 +4598 1 0.0 9.0574519759722705e+00 1.4986528999367087e+01 2.0665206050666871e+01 +5313 1 0.0 8.7218262751577349e+00 1.5361778117570667e+01 1.7575028012890559e+01 +3896 1 0.0 8.4637388097298611e+00 1.1617902897932217e+01 1.8698316711576368e+01 +2354 1 0.0 8.2143865727195049e+00 1.4504623350657718e+01 2.5048073277520235e+01 +8253 1 0.0 1.0031160908271451e+01 1.3409230713535523e+01 2.3347681222004059e+01 +8252 1 0.0 8.7817200471513885e+00 1.4190498260893367e+01 2.2845142010070369e+01 +5114 1 0.0 8.0208131595810350e+00 1.2098432302781728e+01 2.2520020610964263e+01 +8251 2 0.0 9.0815174433728725e+00 1.3415354216297082e+01 2.3408540165830836e+01 +2387 1 0.0 6.6066115967560908e+00 1.3048829272131481e+01 2.6000656627175314e+01 +2353 2 0.0 7.9202913223243083e+00 1.4559787712690177e+01 2.5974397025646827e+01 +2386 2 0.0 5.8892392290240450e+00 1.2461378015189640e+01 2.6222849758173414e+01 +5027 1 0.0 9.5461352768267140e+00 1.5082978157209878e+01 2.7261316388256290e+01 +960 1 0.0 9.2018668793659071e+00 1.1632455762526448e+01 2.9802738992478783e+01 +959 1 0.0 7.5248624815964567e+00 1.1832210039920806e+01 2.9808209560612831e+01 +1812 1 0.0 8.6114615205653902e+00 1.2856911609661722e+01 3.1700576305187457e+01 +1810 2 0.0 8.9374037998128131e+00 1.3143031321052975e+01 3.2544618850810039e+01 +958 2 0.0 8.3641337261820841e+00 1.1562633983720850e+01 3.0350392142531636e+01 +3682 2 0.0 6.0204516031790858e+00 1.2895850323623089e+01 2.9171893423136314e+01 +7727 1 0.0 1.0317789237722064e+01 1.3288716910464068e+01 2.8394366151024531e+01 +3684 1 0.0 5.6199673740416047e+00 1.2744547024194910e+01 2.8279159909005937e+01 +7726 2 0.0 1.0497301713811606e+01 1.2282102001592152e+01 2.8559958922013688e+01 +1811 1 0.0 8.3820717063731998e+00 1.2575405386902464e+01 3.3065351938615862e+01 +107 1 0.0 6.2242588165571417e+00 1.4659306152606833e+01 2.9042496102469997e+01 +5026 2 0.0 1.0315950602379143e+01 1.5094331679530741e+01 2.7905563490270563e+01 +2560 2 0.0 1.0376149950409381e+01 1.3373697391195050e+01 3.5633281909907154e+01 +4344 1 0.0 8.6238295411263088e+00 1.5039324593882684e+01 3.3529575148438056e+01 +5213 1 0.0 5.4935545402904271e+00 1.2393593211963438e+01 3.3420764566054132e+01 +4988 1 0.0 8.9393286945628176e+00 1.1838032995988957e+01 3.5671115742179168e+01 +2562 1 0.0 9.7982580270542226e+00 1.4080863715999596e+01 3.5308441134256284e+01 +7441 2 0.0 7.1655209903995196e+00 1.4866789596079217e+01 3.6372028862500898e+01 +7443 1 0.0 7.4388110619544383e+00 1.5062143679352289e+01 3.7324583302365482e+01 +5214 1 0.0 6.6965401501018356e+00 1.1804580134811347e+01 3.4193588926530239e+01 +5212 2 0.0 6.2797816279327963e+00 1.1894939069504272e+01 3.3344150645819440e+01 +7442 1 0.0 6.3405085555601186e+00 1.4316749544363697e+01 3.6344828578521529e+01 +2561 1 0.0 1.0884174939336337e+01 1.3136563046743834e+01 3.4840715267666170e+01 +4342 2 0.0 8.8575791581958647e+00 1.5435961457665577e+01 3.4406142817964280e+01 +2205 1 0.0 7.2722101552153413e+00 1.1503430914621241e+01 3.7475509239593919e+01 +3134 1 0.0 8.2778502207689524e+00 1.1883051117670593e+01 3.9788249395565444e+01 +3730 2 0.0 7.2531716736696064e+00 1.4339539252923288e+01 4.1617668599090891e+01 +3135 1 0.0 9.5549075854611889e+00 1.2489378169198567e+01 4.0454839826127085e+01 +861 1 0.0 7.9146200799385920e+00 1.5348993099131826e+01 3.9752002945674761e+01 +3133 2 0.0 8.6796229544971570e+00 1.2107190849404157e+01 4.0659691901707376e+01 +3731 1 0.0 7.5444354762941837e+00 1.3489674164485917e+01 4.1266133491450091e+01 +3732 1 0.0 7.7765899967456740e+00 1.4670237534920654e+01 4.2350349411361535e+01 +7600 2 0.0 1.0608156499950059e+01 1.7946406184397688e+01 2.7842683812514273e+00 +192 1 0.0 8.9090983292509875e+00 1.5751035816485320e+01 2.4492803455774412e+00 +4953 1 0.0 5.7742588655533762e+00 1.6402067271916593e+01 3.7417317831805761e+00 +8459 1 0.0 7.0256136141356267e+00 1.8073024810867654e+01 2.8058090282294157e+00 +8458 2 0.0 6.8301906628635054e+00 1.7128888488140600e+01 2.5246144603600609e+00 +7601 1 0.0 1.0659750949761248e+01 1.7003386644573418e+01 2.5334418856707881e+00 +190 2 0.0 9.6297483994360480e+00 1.5564339699312992e+01 1.8677821797613743e+00 +8460 1 0.0 6.7440227677597377e+00 1.7219701437820561e+01 1.5557988114252908e+00 +7602 1 0.0 1.0993183843625188e+01 1.7919512840360245e+01 3.6509965356008287e+00 +4951 2 0.0 5.4153610355025279e+00 1.5616698440747443e+01 4.2234933286652767e+00 +7290 1 0.0 8.7180841882160500e+00 1.5480913722029479e+01 1.6940110965392519e-01 +6056 1 0.0 8.8609935200679661e+00 1.7172560446085502e+01 7.1538851256135745e+00 +6057 1 0.0 9.9004418281119673e+00 1.6585895877407253e+01 8.2983127433049191e+00 +6055 2 0.0 9.4561769683931320e+00 1.6435915342771054e+01 7.4426110377098471e+00 +4019 1 0.0 7.2793011461633075e+00 1.8598963034187904e+01 5.8185776131417466e+00 +7265 1 0.0 1.0530572295246861e+01 1.7393778356710666e+01 1.0584839050535919e+01 +1602 1 0.0 6.0340559212296032e+00 1.6851168290564420e+01 7.0858987534528666e+00 +4018 2 0.0 7.3615712072135757e+00 1.8355874277377762e+01 6.7593854260703949e+00 +7264 2 0.0 1.0577067237602375e+01 1.6451402457933451e+01 1.0274123316427550e+01 +4020 1 0.0 7.1387128611697745e+00 1.9235190782016410e+01 7.1088261403912716e+00 +7266 1 0.0 9.8447356299671327e+00 1.6001068153972181e+01 1.0707689746626256e+01 +3619 2 0.0 1.0968594767633103e+01 1.6603195854351817e+01 1.4423803087883050e+01 +5356 2 0.0 6.9267671385668095e+00 1.7746127617520298e+01 1.3814534158730392e+01 +5358 1 0.0 7.7956990349742732e+00 1.8182641620219925e+01 1.3611726290208336e+01 +3585 1 0.0 1.0215199953140448e+01 1.8677851752042319e+01 1.3940352322045497e+01 +5357 1 0.0 6.8554962894593920e+00 1.7695281528721736e+01 1.4801296688590416e+01 +3465 1 0.0 5.6232592012381506e+00 1.9055077409560635e+01 1.3951792527805132e+01 +3583 2 0.0 9.5487856356009537e+00 1.9286583183632732e+01 1.3683267788512714e+01 +2153 1 0.0 6.8667065179702638e+00 1.5606319530815924e+01 1.4053886835902556e+01 +3621 1 0.0 1.0617012906195226e+01 1.5625404947554534e+01 1.4329370551461441e+01 +7425 1 0.0 7.4469104126874113e+00 1.6056768857226118e+01 1.1709695346621555e+01 +7197 1 0.0 1.0390520345478484e+01 1.7112219577212930e+01 1.6309635664747091e+01 +1489 2 0.0 9.9019110123642520e+00 1.8796034732912048e+01 1.9494120414143186e+01 +4491 1 0.0 7.5251287739468973e+00 1.8932942391669190e+01 2.0027632895439822e+01 +7195 2 0.0 9.8131111217092837e+00 1.7104798828382652e+01 1.7120774223562133e+01 +4489 2 0.0 6.6350317309665270e+00 1.8875674401510171e+01 1.9648881721081583e+01 +1490 1 0.0 1.0251710746904335e+01 1.8379129281619157e+01 2.0310590654077750e+01 +7196 1 0.0 9.9993274491368958e+00 1.7839964739994777e+01 1.7747830939780265e+01 +2075 1 0.0 5.8655460344817287e+00 1.7365873226534596e+01 2.1159325263672240e+01 +4490 1 0.0 6.0021224213171624e+00 1.9220114491311264e+01 2.0279698342229043e+01 +1548 1 0.0 6.2812355180990433e+00 1.6655853125390990e+01 1.7348357325577119e+01 +5633 1 0.0 1.0190028240271275e+01 1.6793332842627663e+01 2.1903743077247629e+01 +1547 1 0.0 7.6186995764982566e+00 1.7480161611079776e+01 1.7273809619819232e+01 +1546 2 0.0 6.6926564828839892e+00 1.7383111446740102e+01 1.6911754745639080e+01 +4599 1 0.0 8.0466381022466020e+00 1.5910292659743980e+01 2.1328517333342830e+01 +5632 2 0.0 1.0992162843448819e+01 1.7358607963368570e+01 2.1803977038702879e+01 +4597 2 0.0 8.9628534793968910e+00 1.5573425065204567e+01 2.1417766636177813e+01 +2074 2 0.0 6.3256211239430744e+00 1.6989621171957793e+01 2.1971706009402460e+01 +4864 2 0.0 7.4260241522215935e+00 1.7166086184442310e+01 2.6825554857444804e+01 +2076 1 0.0 6.5365910694737419e+00 1.7643175459784594e+01 2.2736430879810893e+01 +2355 1 0.0 7.7950676990056138e+00 1.5530133315800624e+01 2.6218741809064610e+01 +4181 1 0.0 8.5026250654875604e+00 1.9218677866429584e+01 2.6385508373681891e+01 +6439 2 0.0 5.9276708392896280e+00 1.8883097690591995e+01 2.4805091862232189e+01 +4866 1 0.0 6.7368104855010520e+00 1.7697117318124519e+01 2.6287717340757315e+01 +4865 1 0.0 7.2120285817123184e+00 1.6988075599331125e+01 2.7747483177906350e+01 +5654 1 0.0 7.3831639035367829e+00 1.6757540237784220e+01 3.2692242930991085e+01 +5653 2 0.0 7.7287622287714726e+00 1.6714799635300206e+01 3.1785255303451581e+01 +5655 1 0.0 8.7158923591074124e+00 1.6812407313320055e+01 3.1803809893700187e+01 +1771 2 0.0 1.0179076249933017e+01 1.6789173902861414e+01 3.0316544668802504e+01 +106 2 0.0 6.4508428088252936e+00 1.5568972769428486e+01 2.9229838273514606e+01 +3125 1 0.0 6.7692836057557564e+00 1.8359831151093200e+01 3.0799189907547635e+01 +108 1 0.0 6.7677064435528358e+00 1.5606657036801835e+01 3.0108327601877530e+01 +1773 1 0.0 1.0044483001053564e+01 1.6128126859606681e+01 2.9626021918729975e+01 +3124 2 0.0 6.8493817854679770e+00 1.9279808661130058e+01 3.0399771199802178e+01 +1772 1 0.0 1.0267227625775641e+01 1.7633264814998476e+01 2.9780540771322634e+01 +8528 1 0.0 1.0965762153748951e+01 1.9011408573215999e+01 3.2409313019964685e+01 +3449 1 0.0 1.0523412517260184e+01 1.6630097587125604e+01 3.7292207212683905e+01 +7302 1 0.0 1.0136356342048220e+01 1.6718701181372740e+01 3.5005761675620747e+01 +3448 2 0.0 1.0661104858011253e+01 1.6371703205634841e+01 3.8289292414575215e+01 +684 1 0.0 6.0957141491591535e+00 1.6125108641889348e+01 3.4981184968615224e+01 +4343 1 0.0 8.0899658873396891e+00 1.5586633040362305e+01 3.4963757831388122e+01 +7301 1 0.0 1.0685960072055183e+01 1.8165263237222558e+01 3.5366693578542026e+01 +682 2 0.0 6.0572934861454737e+00 1.6642280043807467e+01 3.4144681138890675e+01 +7300 2 0.0 1.0772834456874868e+01 1.7194862170945896e+01 3.5560143802259731e+01 +504 1 0.0 7.7703661274684279e+00 1.7168157073192916e+01 4.3837966753870248e+01 +7288 2 0.0 8.7401439697473506e+00 1.5478580651112237e+01 4.3882216519242533e+01 +7289 1 0.0 9.6734531172270266e+00 1.5641094326048533e+01 4.3701231224059597e+01 +503 1 0.0 7.2549180256468437e+00 1.8555199247044381e+01 4.4043775988898901e+01 +8593 2 0.0 5.6476536936911907e+00 1.7550079223687835e+01 3.8961042560986812e+01 +1350 1 0.0 6.1565743905205297e+00 1.8323445782987715e+01 4.2102210089717360e+01 +8594 1 0.0 5.7019053657276970e+00 1.7881750783040683e+01 3.9852736299586084e+01 +1348 2 0.0 5.7441846941132182e+00 1.8800905009231837e+01 4.1359680938388308e+01 +859 2 0.0 7.9897245789488682e+00 1.5848989434004665e+01 3.8957569943690885e+01 +860 1 0.0 8.9048156299122816e+00 1.6055441851558108e+01 3.8836475929874325e+01 +7468 2 0.0 1.0628765734112736e+01 1.8056436081938468e+01 4.1104432438870489e+01 +7470 1 0.0 1.0338857441677710e+01 1.7610818516031479e+01 4.0279661939484853e+01 +8595 1 0.0 6.3665593324893077e+00 1.6949566207859302e+01 3.8757854488327823e+01 +502 2 0.0 6.9269702959596353e+00 1.7694932373468205e+01 4.3920767572053734e+01 +1349 1 0.0 6.4413894847768605e+00 1.9380772156170039e+01 4.1050822410022874e+01 +5286 1 0.0 9.0101019887565457e+00 1.9376191837372655e+01 4.0184224199544275e+01 +7155 1 0.0 9.7051649175760009e+00 2.2813478852013208e+01 2.0577167509019556e-02 +4335 1 0.0 9.7726857248026597e+00 2.1153262129791869e+01 2.9213979046094134e+00 +7153 2 0.0 8.9184616919984911e+00 2.2392139984100375e+01 4.5741153233710086e-01 +3823 2 0.0 6.8324444234629205e+00 1.9410000921025077e+01 4.1752937733613695e+00 +7154 1 0.0 8.7445470380845780e+00 2.2900400951514364e+01 1.2784621154938689e+00 +4639 2 0.0 1.0821272178190153e+01 2.0659698673015406e+01 1.8098880483172102e+00 +4640 1 0.0 1.0602837343179100e+01 1.9722055161449973e+01 1.8140183920177266e+00 +4641 1 0.0 1.0100469450887546e+01 2.1140695097026562e+01 1.3528180843343520e+00 +4333 2 0.0 9.0723991350633160e+00 2.1445824070306742e+01 3.5444709394888632e+00 +4334 1 0.0 9.3329400895033690e+00 2.2170126628700888e+01 4.1556451743636869e+00 +3825 1 0.0 7.5013787787296042e+00 2.0025453560021980e+01 3.7720040940965696e+00 +3824 1 0.0 6.1533765651238221e+00 2.0113188228897023e+01 4.3546120070451089e+00 +1769 1 0.0 1.0297707285575473e+01 2.0667875816207768e+01 4.8694612366799692e+00 +1835 1 0.0 1.0309126311068432e+01 2.3218981619204541e+01 8.3816768543405509e+00 +7658 1 0.0 6.6738420995062615e+00 2.1747524488618406e+01 6.1463786131467559e+00 +7542 1 0.0 8.8585963276060120e+00 2.0329752972786409e+01 8.5393243238949275e+00 +7657 2 0.0 6.6775960669900369e+00 2.1412693385766396e+01 7.0813501186322219e+00 +7659 1 0.0 5.8337239848150677e+00 2.1730985700944306e+01 7.3634903530408842e+00 +149 1 0.0 8.3536085339132544e+00 2.2876912355104523e+01 7.7364468753586983e+00 +1768 2 0.0 1.0564139657222142e+01 2.0307586260588931e+01 5.7445512325957662e+00 +104 1 0.0 1.0456881220595584e+01 1.9969318464590113e+01 1.0199983905168166e+01 +7541 1 0.0 9.9364137464855116e+00 2.0663442119697905e+01 7.5367538789295141e+00 +7540 2 0.0 9.7216639994341492e+00 2.0866935676667946e+01 8.4618400200962114e+00 +5965 2 0.0 6.7286335200129068e+00 2.3307305110741808e+01 1.2660821338260726e+01 +1784 1 0.0 9.1855594775243752e+00 2.1136459194223541e+01 1.4426809731541070e+01 +5966 1 0.0 5.8470101837860540e+00 2.2927967219070915e+01 1.2881286226211770e+01 +1783 2 0.0 8.7309561625662973e+00 2.1961578436164849e+01 1.4457740969100854e+01 +1785 1 0.0 8.6691013474846752e+00 2.2217896499382650e+01 1.5430157027337081e+01 +974 1 0.0 6.0263371023709729e+00 2.0325245011126967e+01 1.1427850487311881e+01 +5967 1 0.0 7.4267329344687685e+00 2.2829008582766182e+01 1.3172411221269190e+01 +3464 1 0.0 5.8507037362037666e+00 2.0397682055678093e+01 1.4654801548768582e+01 +973 2 0.0 5.8968258976965462e+00 1.9557309641278913e+01 1.0864282466835609e+01 +3584 1 0.0 9.6869084124673766e+00 1.9533447557812565e+01 1.2726946062254116e+01 +103 2 0.0 1.0761558104446440e+01 1.9403634434705001e+01 1.0969009604995142e+01 +1491 1 0.0 1.0471148829553490e+01 1.9589437884517285e+01 1.9462397582909162e+01 +730 2 0.0 7.7883931078027810e+00 2.2951892876840194e+01 2.0744841407195697e+01 +6960 1 0.0 9.7552309835906321e+00 2.2366292993599640e+01 1.7916778254667786e+01 +732 1 0.0 8.8353154907053373e+00 2.2883701658039421e+01 2.0723747318921831e+01 +595 2 0.0 5.5647433058172773e+00 2.1837959655793902e+01 1.8902019513920283e+01 +731 1 0.0 7.5884214275422224e+00 2.2497087249958692e+01 2.1614806888204999e+01 +6958 2 0.0 9.3512063174669766e+00 2.2860318220480885e+01 1.7203216321916887e+01 +597 1 0.0 6.3557745839600619e+00 2.2357885660773647e+01 1.9092728014860214e+01 +6259 2 0.0 1.0621926142684167e+01 2.3223831705269106e+01 2.0559495549898696e+01 +596 1 0.0 5.5973690808908723e+00 2.1122296989592055e+01 1.9569298128695856e+01 +1076 1 0.0 6.0235431530699453e+00 2.1733694011578539e+01 2.3321591787304655e+01 +4182 1 0.0 8.6269829169656091e+00 2.0770936616931106e+01 2.6133678882840982e+01 +784 2 0.0 1.0603364578294551e+01 2.0349445112381765e+01 2.3359608211381840e+01 +5012 1 0.0 8.3216819449747970e+00 2.2649167940864416e+01 2.3957588001865684e+01 +5013 1 0.0 8.6169141129379447e+00 2.1430960006926941e+01 2.3040893383067552e+01 +5011 2 0.0 7.9062182825533203e+00 2.1951505165923869e+01 2.3405854909838688e+01 +4180 2 0.0 8.5506402513047668e+00 1.9897644292339788e+01 2.5676539838529600e+01 +3365 1 0.0 7.8803871153394258e+00 2.3194787758233335e+01 2.7353828099689540e+01 +786 1 0.0 1.0238214245429530e+01 2.0108031207597204e+01 2.4255569924011795e+01 +3364 2 0.0 7.9184967903231271e+00 2.2187547423024490e+01 2.7249849387274104e+01 +6440 1 0.0 6.7737682333386546e+00 1.9414477153900851e+01 2.4759138628808756e+01 +785 1 0.0 1.0627622551820608e+01 1.9494254381194768e+01 2.2856702538974936e+01 +3126 1 0.0 6.7891190291530101e+00 1.9856386796510773e+01 3.1239583224414218e+01 +1736 1 0.0 9.1232116717409024e+00 2.0482628720566517e+01 2.8427794168774522e+01 +1735 2 0.0 9.2931754117445120e+00 1.9630165799907033e+01 2.8877702960602008e+01 +4003 2 0.0 7.4497265202741803e+00 2.0463775440295926e+01 3.2715478583515846e+01 +1729 2 0.0 5.8249643436749778e+00 2.0784264947216045e+01 2.8337915658740148e+01 +1730 1 0.0 6.1701559491390414e+00 2.0220561435602331e+01 2.9140610785548251e+01 +3600 1 0.0 7.1463916735372202e+00 2.2905827105364402e+01 3.2568550301405892e+01 +4005 1 0.0 8.3732011282383709e+00 2.0115870289799844e+01 3.2895557023688369e+01 +1737 1 0.0 8.4473945869044353e+00 1.9564554321666886e+01 2.9382035386676812e+01 +8527 2 0.0 1.0331638259412795e+01 1.9474792965552062e+01 3.3058879433821403e+01 +8529 1 0.0 1.0808309645215020e+01 2.0279443431755350e+01 3.3102888901416691e+01 +3366 1 0.0 7.1420939591129970e+00 2.1735326865405224e+01 2.7649160405509971e+01 +6020 1 0.0 5.4716636996604207e+00 2.2969489379374284e+01 3.8628177407824779e+01 +8131 2 0.0 7.5152128099991016e+00 2.3273353623821098e+01 3.5719948053590230e+01 +8483 1 0.0 9.7313873423881496e+00 2.1786364749647230e+01 3.7689867949188212e+01 +4004 1 0.0 6.8434205391588749e+00 2.0073498469799954e+01 3.3403688737036148e+01 +8482 2 0.0 9.0241926229687408e+00 2.1307551176908380e+01 3.7256047690796976e+01 +8484 1 0.0 9.5618374555076606e+00 2.0713743408940630e+01 3.6681907772235050e+01 +6729 1 0.0 1.0561640277165701e+01 2.2843755730791198e+01 3.4072596638176606e+01 +8133 1 0.0 8.0006887549831713e+00 2.2593862554295928e+01 3.6213798487329314e+01 +1665 1 0.0 5.4588275212627337e+00 1.9813185703639022e+01 3.6597942810179532e+01 +5284 2 0.0 8.2867014749826939e+00 2.0002638696143354e+01 3.9938571834908402e+01 +8488 2 0.0 6.9121859892325803e+00 2.0555369453503499e+01 4.3687356875968746e+01 +6647 1 0.0 9.9253210013112518e+00 2.2747383130114788e+01 3.9497465137108094e+01 +6646 2 0.0 1.0788951654810621e+01 2.2396405764477059e+01 3.9112693116160472e+01 +6019 2 0.0 5.8744990176964667e+00 2.2539340590782977e+01 3.9405936084670316e+01 +5285 1 0.0 8.4303160205855328e+00 2.0107277143843678e+01 3.8976476909828904e+01 +6021 1 0.0 6.2114925567714039e+00 2.1641527110455240e+01 3.9047037647279964e+01 +8490 1 0.0 7.5191509076003920e+00 2.1251800349010193e+01 4.3982106090341162e+01 +8489 1 0.0 6.1346206420975919e+00 2.0887627069104354e+01 4.4068496841210390e+01 +2013 1 0.0 8.1963069768193471e+00 2.5259067017986673e+01 2.5687762715276032e+00 +2011 2 0.0 8.8264948651883071e+00 2.4537855785810141e+01 2.7916557387831555e+00 +4765 2 0.0 1.0960036058228534e+01 2.6270627129465126e+01 3.4777832373890289e+00 +2454 1 0.0 7.5169192945100729e+00 2.7086395332482152e+01 9.5651803122440571e-01 +2012 1 0.0 8.4306534080161804e+00 2.4171487314774367e+01 3.6057686438943612e+00 +949 2 0.0 7.2705983726371999e+00 2.3582672589421165e+01 4.9817057918407253e+00 +4767 1 0.0 1.0529372857586598e+01 2.7136587389001924e+01 3.4109445424206277e+00 +4766 1 0.0 1.0313577225890702e+01 2.5564787682776114e+01 3.3513096798114113e+00 +2452 2 0.0 7.4197033313840306e+00 2.7067804301955370e+01 1.8952625848809324e+00 +950 1 0.0 6.3833707749115129e+00 2.3898125939256719e+01 4.8353098836484456e+00 +1406 1 0.0 1.0723430718559591e+01 2.4772946782176174e+01 5.2362862786054576e+00 +951 1 0.0 7.6815686587887022e+00 2.3928508764053451e+01 5.8133319065937048e+00 +7390 2 0.0 8.6373780648208704e+00 2.6913084841859728e+01 9.4126958050512091e+00 +7391 1 0.0 9.5074917425031220e+00 2.7070360880695915e+01 9.8059341364233141e+00 +150 1 0.0 8.3084258728705613e+00 2.4148724732783435e+01 8.5946360365833758e+00 +7392 1 0.0 8.2752433078502659e+00 2.6220667309395409e+01 9.9781993577858934e+00 +3820 2 0.0 6.6171281701588356e+00 2.6995287741003036e+01 7.0611264279227770e+00 +148 2 0.0 8.5740964933909218e+00 2.3852303751511645e+01 7.7044442188189084e+00 +2701 2 0.0 7.8009402007346669e+00 2.4362999757540795e+01 1.0379928202155000e+01 +1407 1 0.0 1.0812805188057050e+01 2.5300498327334918e+01 6.6916421396125010e+00 +3822 1 0.0 5.9028604227527230e+00 2.6457668066002547e+01 7.3807156666167204e+00 +3821 1 0.0 7.1777241127656382e+00 2.7104588550001978e+01 7.8610061389358883e+00 +2702 1 0.0 8.6152926767638149e+00 2.4140467968223483e+01 1.0824428348741476e+01 +4666 2 0.0 9.9605909145882379e+00 2.4098085056890252e+01 1.2753247631667618e+01 +1448 1 0.0 7.5598212844243431e+00 2.4960717719755095e+01 1.3651577793537419e+01 +1758 1 0.0 5.8104795469748804e+00 2.6968624022396909e+01 1.2510623978544222e+01 +1449 1 0.0 8.2406056269345278e+00 2.5184137611148390e+01 1.5039332691703155e+01 +1447 2 0.0 7.6227269419545793e+00 2.5574993588203647e+01 1.4390559108185050e+01 +4668 1 0.0 9.4221499996887719e+00 2.3545533543692084e+01 1.3323253307060581e+01 +4220 1 0.0 1.0640403535846708e+01 2.5833733066499040e+01 1.3219922311852363e+01 +2703 1 0.0 7.1151959948242114e+00 2.4053247209880862e+01 1.0997116433431655e+01 +4394 1 0.0 6.0392769521440828e+00 2.5499803549917434e+01 1.5401773239283511e+01 +4667 1 0.0 1.0788828708373293e+01 2.3571813589689736e+01 1.2477895637971976e+01 +7082 1 0.0 1.0172774566526202e+01 2.6272901688002690e+01 1.6419725591277501e+01 +4318 2 0.0 1.0436368748728810e+01 2.5940715304055701e+01 1.9639128513482568e+01 +2277 1 0.0 6.4538166830378003e+00 2.5344121187450686e+01 1.9270626626914098e+01 +8422 2 0.0 8.1022490284624595e+00 2.7018719662766831e+01 2.0704867082636692e+01 +7083 1 0.0 9.5759695070892104e+00 2.5803750850569166e+01 1.7721583876778180e+01 +8423 1 0.0 7.3369678808676335e+00 2.6567258102176201e+01 2.1062074013915318e+01 +7081 2 0.0 9.4316704683571206e+00 2.5755509625156087e+01 1.6780255254168125e+01 +4320 1 0.0 9.6994462667845074e+00 2.6182943652000841e+01 2.0195254946129335e+01 +2276 1 0.0 5.5404759366949179e+00 2.5120731747206040e+01 1.8022121804369490e+01 +5998 2 0.0 5.4386674653198552e+00 2.5890796633220930e+01 2.1684132125410517e+01 +6959 1 0.0 9.6917469078663139e+00 2.3794107583948126e+01 1.7271084578778183e+01 +2275 2 0.0 5.6635793364422042e+00 2.4859328011321484e+01 1.8985177599583363e+01 +6260 1 0.0 1.0706517454704265e+01 2.4044800378137356e+01 2.0021654869100111e+01 +5999 1 0.0 5.3704959830280208e+00 2.4921686629333525e+01 2.1829834324606018e+01 +6261 1 0.0 1.0875354896495695e+01 2.3464725370886789e+01 2.1458651009991101e+01 +7032 1 0.0 8.0413931907538689e+00 2.6226898670222301e+01 2.7582781549328530e+01 +4880 1 0.0 8.6485673355001627e+00 2.4377085001039756e+01 2.5733695236807545e+01 +4881 1 0.0 8.9902624606039190e+00 2.4690107262354658e+01 2.4212428601998532e+01 +7030 2 0.0 8.1386333780301179e+00 2.5224742294619872e+01 2.7478328973410772e+01 +4879 2 0.0 8.9515722671425593e+00 2.3984241143872421e+01 2.4875719917347155e+01 +2961 1 0.0 9.8977726319713515e+00 2.6887379560753310e+01 2.5099887482079819e+01 +2959 2 0.0 9.3086654948949441e+00 2.6690447455098042e+01 2.4319070349800118e+01 +2960 1 0.0 8.4877116799436116e+00 2.7176175974737081e+01 2.4446962011601173e+01 +6979 2 0.0 1.0251015613757277e+01 2.5295111853592864e+01 2.9059530224708300e+01 +8016 1 0.0 6.3851011967126663e+00 2.5929784661732405e+01 3.0142448418447053e+01 +8014 2 0.0 7.1923602313263890e+00 2.5424418763479732e+01 3.0394365079885240e+01 +3356 1 0.0 1.0404450078928042e+01 2.6620728927504320e+01 3.0550689122220582e+01 +3599 1 0.0 6.8894429763741218e+00 2.4048577763995901e+01 3.1545753147084731e+01 +8015 1 0.0 7.5048276538780492e+00 2.5309717159650532e+01 2.9467018336390112e+01 +6980 1 0.0 1.0772431508019988e+01 2.4533009709715849e+01 2.9412722213525523e+01 +3598 2 0.0 6.6477330102739565e+00 2.3713808726572775e+01 3.2456410915762390e+01 +7031 1 0.0 9.0333536336221254e+00 2.5063243879223606e+01 2.7872977245088730e+01 +6981 1 0.0 1.0857488977134183e+01 2.5649897836504572e+01 2.8421421862396439e+01 +7789 2 0.0 6.1829738221420349e+00 2.6142596277565850e+01 3.4274210640924593e+01 +2741 1 0.0 8.2520127499435105e+00 2.5107865629507543e+01 3.6855396206130081e+01 +2622 1 0.0 9.7579390578021119e+00 2.5510196454468293e+01 3.4504963025872783e+01 +7791 1 0.0 6.5565754667509140e+00 2.6132601562019911e+01 3.5160108976438423e+01 +2742 1 0.0 8.4843902729908365e+00 2.6493544714759743e+01 3.6398572518229273e+01 +2740 2 0.0 7.8544959704636614e+00 2.5991386650032585e+01 3.6914663951334987e+01 +2620 2 0.0 9.2737747515798734e+00 2.4685709265464208e+01 3.4241646458551074e+01 +7790 1 0.0 6.2391020990943851e+00 2.5212774704606542e+01 3.3939901639718528e+01 +2621 1 0.0 8.7169149711764291e+00 2.4953824760945981e+01 3.3457201146868002e+01 +4229 1 0.0 5.9351991137546758e+00 2.3823972831903379e+01 3.6520130856663982e+01 +8132 1 0.0 8.1402335964160599e+00 2.3678596529601208e+01 3.5083601976610382e+01 +3078 1 0.0 1.1051849781117919e+01 2.7070223425826196e+01 3.6691784569929553e+01 +8031 1 0.0 7.8701433250492130e+00 2.5994267065784037e+01 3.9838647065488416e+01 +1951 2 0.0 8.2257498747611457e+00 2.3918122127154973e+01 4.0008186873065384e+01 +1953 1 0.0 7.4305827851542778e+00 2.3445392183612750e+01 3.9717866783184903e+01 +8029 2 0.0 7.7755451187181546e+00 2.6966211734428470e+01 4.0009934147110243e+01 +8030 1 0.0 7.0113168785510824e+00 2.7078681315887902e+01 4.0574867726894624e+01 +1952 1 0.0 8.1987069214111443e+00 2.3944400043188061e+01 4.0983246803403958e+01 +5605 2 0.0 8.3855442518797894e+00 2.7090188651203054e+01 4.3571477544029364e+01 +1300 2 0.0 5.5996538855340878e+00 2.6888545948070153e+01 4.1870274975705811e+01 +5607 1 0.0 7.6742718268078267e+00 2.6426055867638585e+01 4.3273079979714055e+01 +7228 2 0.0 9.5319288206577397e+00 2.9219791827580110e+01 2.7859955574356321e+00 +4780 2 0.0 6.8075143430974157e+00 2.8488629810445090e+01 4.3500962653258020e+00 +4519 2 0.0 7.9770959874581262e+00 3.1039269362676734e+01 5.0181099858872500e+00 +7229 1 0.0 1.0265827649156654e+01 2.9111258988476663e+01 2.0493677727385613e+00 +5889 1 0.0 9.9712799730454442e+00 2.8996979266819711e+01 4.5909444502538985e+00 +7230 1 0.0 8.8387346571719867e+00 2.8491719806263283e+01 2.5738321737264043e+00 +4781 1 0.0 7.3672298572133652e+00 2.9201705393615189e+01 4.8136851930421720e+00 +4782 1 0.0 6.6425865921892822e+00 2.7787317082897900e+01 4.9606638539874073e+00 +2453 1 0.0 6.7345948861328928e+00 2.7700762845738794e+01 2.0476090987689664e+00 +1930 2 0.0 5.6893001942239811e+00 2.9074351368982299e+01 1.0430405227048123e+01 +1932 1 0.0 6.4778295883559585e+00 2.9642620426007792e+01 1.0175696852391191e+01 +5887 2 0.0 1.0273428043374139e+01 2.8954427431051460e+01 5.5828838477232186e+00 +7049 1 0.0 1.0678846052548261e+01 3.0886370251774441e+01 5.7691893305415087e+00 +2280 1 0.0 8.8201560803442103e+00 2.8685151034247845e+01 8.5895117926811775e+00 +2278 2 0.0 9.2579403070100348e+00 2.9558001321738960e+01 8.2084653179771454e+00 +2279 1 0.0 9.3629632822879465e+00 2.9325462330224930e+01 7.2811486572434223e+00 +5901 1 0.0 8.4210776572551680e+00 3.1090402463794380e+01 9.1347828949940411e+00 +8613 1 0.0 6.8122773983798748e+00 3.0554525993823841e+01 1.5058293097839512e+01 +6351 1 0.0 7.4225749571123085e+00 2.7370795769672323e+01 1.4283533987873549e+01 +6350 1 0.0 7.9463932987356589e+00 2.8488542497468217e+01 1.3325860801648377e+01 +5651 1 0.0 1.0418675293932491e+01 3.0854721908817918e+01 1.2392418389910542e+01 +6349 2 0.0 7.1850559738279181e+00 2.8227838520775069e+01 1.3841436785870661e+01 +5650 2 0.0 1.0972481818159766e+01 3.0346935301466861e+01 1.1821491972859782e+01 +6800 1 0.0 5.4369599501668517e+00 3.0936250943681408e+01 1.3605268275341309e+01 +8382 1 0.0 1.0877507777360083e+01 2.7339787421256730e+01 1.1623737349511639e+01 +8381 1 0.0 1.1003749474777388e+01 2.8696378445056538e+01 1.0950123122081596e+01 +393 1 0.0 9.2360640542380441e+00 2.9211101498849516e+01 1.7621039014438391e+01 +392 1 0.0 1.0524522135423938e+01 2.8658975219939759e+01 1.6944330956928876e+01 +6565 2 0.0 8.9010162008516538e+00 3.0941176443886185e+01 2.0490747345870695e+01 +6200 1 0.0 7.9024355308975380e+00 2.9598890783293708e+01 1.9630902915031424e+01 +7519 2 0.0 5.4466124066141344e+00 3.0049029138149773e+01 1.6524053782962252e+01 +6201 1 0.0 6.3846582296919170e+00 2.9287001066139918e+01 1.9435975923231801e+01 +7520 1 0.0 6.0467900362406679e+00 2.9798218325637542e+01 1.7284656996150364e+01 +6199 2 0.0 7.2979383867260399e+00 2.9123534411879376e+01 1.9038610274419632e+01 +391 2 0.0 1.0236067091046436e+01 2.9303925098839787e+01 1.7639771144434324e+01 +8424 1 0.0 7.7483274646543574e+00 2.7658438655200840e+01 2.0026917759624080e+01 +8316 1 0.0 1.1060243663423028e+01 3.0715364410021657e+01 1.6440989417071144e+01 +6566 1 0.0 9.8086351743221059e+00 3.1215391703811715e+01 2.0234033250465899e+01 +7077 1 0.0 6.0608012405464713e+00 2.8701772026011206e+01 2.4503010275058930e+01 +7753 2 0.0 9.8855185762107958e+00 2.9383047238914799e+01 2.2854837255546098e+01 +7076 1 0.0 7.2321253763399156e+00 2.9577215163819115e+01 2.4663208344225840e+01 +7754 1 0.0 9.5392414588950114e+00 2.8654669808810020e+01 2.3439018085427112e+01 +4351 2 0.0 7.7983509967629754e+00 2.7905082527372219e+01 2.7466220050513499e+01 +4353 1 0.0 7.5812884906231615e+00 2.8112173583517581e+01 2.6546460650193342e+01 +7755 1 0.0 1.0150765451243332e+01 2.8984012734000842e+01 2.2044702935250399e+01 +7075 2 0.0 6.9531890547580648e+00 2.8674795862811280e+01 2.4893821773609730e+01 +3956 1 0.0 8.3937543045430445e+00 3.1088633741784420e+01 2.2996062977848290e+01 +5936 1 0.0 5.5770170079605279e+00 3.0150003446637083e+01 3.1445894476293372e+01 +3355 2 0.0 1.0281189778117929e+01 2.7425348208730160e+01 3.1095537013762875e+01 +4352 1 0.0 8.5269176519370049e+00 2.8503785733846147e+01 2.7771957041353215e+01 +7479 1 0.0 1.0498662406260111e+01 2.9895372196670024e+01 2.8732184949794160e+01 +7477 2 0.0 1.0021267353011320e+01 2.9053920473971289e+01 2.8580156299907376e+01 +8588 1 0.0 5.9698863909135218e+00 2.7341971468682456e+01 2.8460268773436852e+01 +5935 2 0.0 5.4470056634097075e+00 3.1041517781346705e+01 3.1144448975966124e+01 +7478 1 0.0 1.0204525534884496e+01 2.8548919998093609e+01 2.9444420876377553e+01 +2578 2 0.0 6.7176515167729054e+00 2.9895830926921775e+01 3.5182803150143457e+01 +2579 1 0.0 7.6481962812450863e+00 3.0030886775418772e+01 3.5147507484454991e+01 +5721 1 0.0 1.0164881362999425e+01 2.9666509116123439e+01 3.5650868466783166e+01 +2580 1 0.0 6.4272574042835213e+00 2.9462565968785068e+01 3.6022406372316240e+01 +5720 1 0.0 9.8408345370992496e+00 3.1096823370337376e+01 3.5050435533134504e+01 +5719 2 0.0 9.5248951535969120e+00 3.0332969778846461e+01 3.5673624400262739e+01 +6403 2 0.0 8.4956605050738894e+00 3.0972837780615862e+01 3.8220583508973959e+01 +370 2 0.0 5.8741187409030307e+00 2.8026132361155604e+01 3.7599769933931483e+01 +6405 1 0.0 8.9254009749127956e+00 3.0734014130708573e+01 3.7309127362501812e+01 +3076 2 0.0 1.0892814177858151e+01 2.7316363286657133e+01 3.5798322823772040e+01 +2429 1 0.0 6.6645649805104181e+00 3.1065355223697271e+01 3.8147270319161066e+01 +2428 2 0.0 5.7254318917508504e+00 3.0945655026403539e+01 3.8346554815516072e+01 +372 1 0.0 6.6703059750163147e+00 2.7866883056795576e+01 3.8071984800718923e+01 +2903 1 0.0 5.5105688895700107e+00 2.8469853240022768e+01 3.3215511957885511e+01 +3744 1 0.0 1.0126994404467570e+01 2.9226792138498755e+01 4.0133918208631798e+01 +3743 1 0.0 8.8113867830413621e+00 2.8534457640609173e+01 4.0314110003901405e+01 +1965 1 0.0 8.7180180022335936e+00 3.0487780840697248e+01 4.1763304228000024e+01 +3742 2 0.0 9.2142402411003879e+00 2.9420715671514508e+01 4.0377004249528937e+01 +5606 1 0.0 8.3254870879779812e+00 2.7807421420583164e+01 4.2920056621170289e+01 +4108 2 0.0 1.0562265652339629e+01 3.1165258382042609e+01 4.4298129692575273e+01 +2430 1 0.0 5.6289605596522794e+00 3.1090962452216203e+01 3.9329335510686988e+01 +6404 1 0.0 8.7208423977153355e+00 3.0399183001364314e+01 3.8982861888316222e+01 +5402 1 0.0 9.5490681664789427e+00 3.1299287600063927e+01 2.4477963767933257e+00 +2080 2 0.0 6.9796021056795654e+00 3.3072783198686835e+01 1.9467064075278708e+00 +5401 2 0.0 9.6757250016967031e+00 3.2160354724628924e+01 2.0721739902240741e+00 +1585 2 0.0 9.3257578542080886e+00 3.4214795007432386e+01 4.1362901704736617e+00 +1587 1 0.0 8.3544886071081290e+00 3.4079054736750926e+01 3.9173626521012146e+00 +1586 1 0.0 9.8301045433948566e+00 3.3538340601750249e+01 3.5878221310584082e+00 +5403 1 0.0 8.7362341597852957e+00 3.2383020746631949e+01 1.8771184084897730e+00 +8350 2 0.0 6.5293908551856799e+00 3.4306550291090709e+01 4.1805177869251962e+00 +4109 1 0.0 1.0539151583309138e+01 3.1793892323523245e+01 3.8496810427883688e-01 +2081 1 0.0 6.7210887625739186e+00 3.3524566403964769e+01 1.0673458837834460e+00 +5593 2 0.0 6.7126221510891151e+00 3.5115309646016009e+01 2.9128609914775538e-01 +2082 1 0.0 6.4015958903419570e+00 3.2344335961949767e+01 2.0469282011246803e+00 +8351 1 0.0 6.0144741229851713e+00 3.3567227674246425e+01 3.7585716990788445e+00 +8352 1 0.0 5.8761017692076809e+00 3.5038257679568694e+01 4.2483834869855457e+00 +4521 1 0.0 7.3817201448658754e+00 3.1239940325949370e+01 4.2494853648944586e+00 +5899 2 0.0 7.9741318112020405e+00 3.1331295211846935e+01 1.0008952711983289e+01 +8425 2 0.0 7.2622521541198406e+00 3.3092873729715812e+01 6.7196386588128396e+00 +8427 1 0.0 7.1358616595945499e+00 3.3676117767217697e+01 5.9091213127685958e+00 +7048 2 0.0 1.0702917265402556e+01 3.1834661230492216e+01 5.8317002533224169e+00 +7050 1 0.0 9.8446930146336094e+00 3.2145078479676783e+01 5.5385675931740863e+00 +5969 1 0.0 7.0916273190371681e+00 3.4954176340922231e+01 9.6172003056788125e+00 +8426 1 0.0 6.3570832744436077e+00 3.2898502071055567e+01 7.0436731218647388e+00 +5970 1 0.0 7.3886984107046851e+00 3.4439034724559953e+01 8.1974377785416443e+00 +5900 1 0.0 7.2795966563899377e+00 3.1985274051006066e+01 9.9291499239880618e+00 +4520 1 0.0 7.8086705130748069e+00 3.1786447633256323e+01 5.7163196498504556e+00 +4948 2 0.0 6.8285817104060653e+00 3.3898533349440292e+01 1.1176942923111644e+01 +8373 1 0.0 8.4304528015496825e+00 3.2423867562044705e+01 1.5881179929651935e+01 +8371 2 0.0 8.8438338648560890e+00 3.3177101029497500e+01 1.6416882925285034e+01 +8372 1 0.0 8.7268812137041412e+00 3.3837204798344871e+01 1.5729287253687399e+01 +4695 1 0.0 8.8931034698399056e+00 3.2792277333814383e+01 1.2458742644018459e+01 +4949 1 0.0 7.3121392591674912e+00 3.4668562887507512e+01 1.1658132032548288e+01 +2038 2 0.0 1.0729189748835038e+01 3.4080997576123842e+01 1.4003201274169262e+01 +4950 1 0.0 5.9262241027960014e+00 3.3991774114177673e+01 1.1444001853592143e+01 +6147 1 0.0 5.9883884732800290e+00 3.2948629859476448e+01 1.4917877229380164e+01 +8611 2 0.0 7.0501110897800574e+00 3.1511158084233031e+01 1.4798768028005531e+01 +4693 2 0.0 8.7809879417912207e+00 3.1818701094616294e+01 1.2653424231264072e+01 +4694 1 0.0 8.4193654125283377e+00 3.1503168861200660e+01 1.1796799649454643e+01 +8612 1 0.0 7.6311224402692712e+00 3.1549523839125172e+01 1.3933882851893122e+01 +6567 1 0.0 8.2821294240098915e+00 3.1611093607524580e+01 2.0160061898868001e+01 +3835 2 0.0 5.7566191530869837e+00 3.4184620435014835e+01 2.0937172030817205e+01 +6684 1 0.0 8.1889294810862143e+00 3.3240195004396291e+01 1.8203082041350786e+01 +6683 1 0.0 6.8847000925948674e+00 3.3573491117327592e+01 1.8984155383264344e+01 +6682 2 0.0 7.8026317056243837e+00 3.3366961203962461e+01 1.9133988283973927e+01 +1408 2 0.0 1.0211732242875941e+01 3.4980848040165540e+01 1.9804194832615210e+01 +1409 1 0.0 9.3615296650754232e+00 3.4598178581431988e+01 1.9474176005979050e+01 +3837 1 0.0 5.9478333827027612e+00 3.5108687124014892e+01 2.0599837799309228e+01 +3957 1 0.0 7.1142528044357141e+00 3.1817858370849663e+01 2.3512318345616546e+01 +3811 2 0.0 5.7869836117361535e+00 3.2199138275315327e+01 2.6307531945039564e+01 +1028 1 0.0 1.0659772023042011e+01 3.2759311204689375e+01 2.5803267650421862e+01 +3813 1 0.0 6.0380740253874192e+00 3.1782104083888193e+01 2.5436645174134458e+01 +2657 1 0.0 5.7483484719200755e+00 3.3638322124363455e+01 2.3025819066356991e+01 +3955 2 0.0 7.8509648675714292e+00 3.1255148330834896e+01 2.3783321394427322e+01 +3575 1 0.0 8.8429688038727452e+00 3.3068255124687347e+01 2.4546420020174182e+01 +3576 1 0.0 8.9824635195372959e+00 3.4446551602869292e+01 2.5378680678734973e+01 +3574 2 0.0 9.4916876646352755e+00 3.3674931581765080e+01 2.5019186774260419e+01 +3812 1 0.0 5.6976103571906096e+00 3.1503745294235543e+01 2.7010283198485634e+01 +4204 2 0.0 7.3732539709750249e+00 3.2835082838509145e+01 3.2279957120819148e+01 +4206 1 0.0 7.0750009744924141e+00 3.3637705539382040e+01 3.1813835357892668e+01 +8572 2 0.0 8.3038727000602286e+00 3.3665344138962340e+01 2.8486837856720079e+01 +8573 1 0.0 7.7150790518663381e+00 3.4281568287898949e+01 2.9029444778695545e+01 +2887 2 0.0 9.8974177718341743e+00 3.3595850730602699e+01 3.0679289704660953e+01 +2888 1 0.0 9.5226206326059746e+00 3.3406452052326095e+01 3.1568666576698249e+01 +2889 1 0.0 9.1909538763250183e+00 3.3550677726726803e+01 2.9964375332628833e+01 +8574 1 0.0 7.5724907436796096e+00 3.2981920638792239e+01 2.8345265420640370e+01 +9 1 0.0 6.0727644633686815e+00 3.5115701638460799e+01 3.1316716627140625e+01 +5937 1 0.0 6.0124963424653650e+00 3.1608726294912163e+01 3.1686467723645674e+01 +3636 1 0.0 1.0980442954645705e+01 3.2160016589389343e+01 2.9976263346861355e+01 +7 2 0.0 5.5580271034258812e+00 3.5002802380784530e+01 3.2179628710886064e+01 +811 2 0.0 9.8808143128867378e+00 3.4704127001655358e+01 3.3579710833733586e+01 +813 1 0.0 9.2971726113643225e+00 3.5103820039153895e+01 3.4306500966328770e+01 +7869 1 0.0 6.3923359704649139e+00 3.2707338032585312e+01 3.5668596531120656e+01 +8610 1 0.0 8.9788783485065586e+00 3.2621964406212392e+01 3.8351706690041354e+01 +8608 2 0.0 9.3897875113105354e+00 3.3498412272271239e+01 3.8408199213505895e+01 +8609 1 0.0 1.0304346586240648e+01 3.3433527715383619e+01 3.7992355429844295e+01 +7867 2 0.0 6.4121945742500595e+00 3.3451830999796677e+01 3.5038849160175587e+01 +7868 1 0.0 5.4577779758024292e+00 3.3521733004397468e+01 3.4755079411556366e+01 +2265 1 0.0 1.0308832293974623e+01 3.3061413191449518e+01 3.4220586657603334e+01 +2263 2 0.0 1.0525972429333672e+01 3.2113248582655764e+01 3.4177469255347475e+01 +4205 1 0.0 7.2402476113053291e+00 3.3033378366003603e+01 3.3278696477111609e+01 +7913 1 0.0 1.0631867166046870e+01 3.4386199885561233e+01 4.2124689146925149e+01 +5799 1 0.0 9.1547456509061202e+00 3.3642536631358468e+01 4.0251799506337207e+01 +3830 1 0.0 5.8080557728174966e+00 3.2931945680683995e+01 4.2434926044801642e+01 +1963 2 0.0 8.4640996490520681e+00 3.1269574792371966e+01 4.2340277687506173e+01 +5797 2 0.0 9.0114536043717859e+00 3.3653562119967773e+01 4.1248509459983410e+01 +5798 1 0.0 8.8226646596835412e+00 3.2729903826238328e+01 4.1609998497556617e+01 +3829 2 0.0 5.8313363787353012e+00 3.1999100148207610e+01 4.2782069210454239e+01 +3831 1 0.0 6.8003785867050386e+00 3.1713523237925990e+01 4.2708630649149370e+01 +1964 1 0.0 8.9998310455541244e+00 3.1252317058525705e+01 4.3162018536137751e+01 +5594 1 0.0 7.3516005123309087e+00 3.5559310257714365e+01 9.0118579819498512e-01 +1716 1 0.0 8.7271407327421802e+00 3.5309425963657830e+01 2.5340383539622300e+00 +7709 1 0.0 7.2760070889055708e+00 3.8466317739401958e+01 3.1622148037158326e+00 +1051 2 0.0 9.8844594929285101e+00 3.9030502018740982e+01 4.9658582126176087e+00 +1715 1 0.0 9.5701276175519716e+00 3.5780102761996964e+01 1.3274553644428029e+00 +7708 2 0.0 8.2055488523133810e+00 3.8576015222181276e+01 2.9436506660841197e+00 +7710 1 0.0 8.3655355180635738e+00 3.7782823310235692e+01 2.4147731496804536e+00 +1714 2 0.0 8.7771949517862637e+00 3.6005772771127830e+01 1.8033264624677052e+00 +1053 1 0.0 9.2776449466121829e+00 3.8782250349318844e+01 4.2575792285777867e+00 +5864 1 0.0 8.3164723607539983e+00 3.8077397297317887e+01 9.7549372558343173e+00 +8554 2 0.0 7.2865239231234691e+00 3.8159601244782095e+01 8.0007710792000832e+00 +8555 1 0.0 8.1628151916474003e+00 3.8224133918507270e+01 7.5926975948382323e+00 +8556 1 0.0 7.0143917717510931e+00 3.7232232500032083e+01 8.1258512218117662e+00 +6943 2 0.0 9.9367967702004076e+00 3.5238248693354670e+01 9.2428141748078758e+00 +5863 2 0.0 8.5114037058381644e+00 3.8261788614047560e+01 1.0692079967141716e+01 +4134 1 0.0 9.8764730967662420e+00 3.5367739055413558e+01 5.7431917725930006e+00 +4132 2 0.0 1.0497803756738957e+01 3.5697194133234071e+01 6.3417588146288697e+00 +648 1 0.0 1.0813767563921422e+01 3.8430434213412425e+01 8.2785838490577301e+00 +6945 1 0.0 1.0095219465077594e+01 3.5653283664864915e+01 8.3575634552902933e+00 +5968 2 0.0 7.1636079677343032e+00 3.5247097988792859e+01 8.7017081594635268e+00 +647 1 0.0 1.0054319964730617e+01 3.8833450627024632e+01 6.9122685437328961e+00 +6944 1 0.0 8.9449547198796626e+00 3.5212115533957565e+01 9.2868441047859314e+00 +4729 2 0.0 7.5045511302425485e+00 3.8084538302589756e+01 1.4681447857105866e+01 +5702 1 0.0 6.7243359320257969e+00 3.6883671418454810e+01 1.5446341372278161e+01 +5444 1 0.0 7.8933088246293757e+00 3.6331686238596411e+01 1.3387491631778062e+01 +5648 1 0.0 1.0402287324562073e+01 3.7483302226778328e+01 1.5337764769679437e+01 +4731 1 0.0 7.9956405253783380e+00 3.8577868304463244e+01 1.5416957990889593e+01 +5443 2 0.0 8.4288113841264440e+00 3.5803303350443116e+01 1.2720812135733015e+01 +5701 2 0.0 6.9801212389587546e+00 3.5967686870823762e+01 1.5874850361412928e+01 +8335 2 0.0 5.7925888627402111e+00 3.9090235040619490e+01 1.0975469402583924e+01 +5445 1 0.0 9.0043418264591946e+00 3.5223133474928019e+01 1.3292671212482068e+01 +4730 1 0.0 7.1067593928892805e+00 3.8833081446281447e+01 1.4148725736475027e+01 +5647 2 0.0 1.0711679664778499e+01 3.7658614425655571e+01 1.4413079507723090e+01 +5649 1 0.0 1.0024005402088129e+01 3.8123516384451918e+01 1.3932998572560930e+01 +5865 1 0.0 8.4231353684103567e+00 3.7409011561707310e+01 1.1147918664754972e+01 +8277 1 0.0 1.0156523377973953e+01 3.8734261661369395e+01 1.1222488495415931e+01 +5703 1 0.0 6.2804820313382752e+00 3.5390220727010352e+01 1.5587835051943252e+01 +8275 2 0.0 1.1064975203094535e+01 3.9084318073323487e+01 1.1414451965184533e+01 +8336 1 0.0 6.7635639139542905e+00 3.9114330245783222e+01 1.1015165457316206e+01 +5943 1 0.0 5.6162636068654459e+00 3.8470805479903852e+01 1.7341363731394573e+01 +7160 1 0.0 7.0923882687743873e+00 3.7270475995051484e+01 2.0259415075602849e+01 +5942 1 0.0 6.0323246192731572e+00 3.6975944680710008e+01 1.7084920192497673e+01 +8472 1 0.0 8.2748997557566355e+00 3.9040775965725551e+01 1.9958056618148650e+01 +5066 1 0.0 9.5350597272112658e+00 3.6934285340499237e+01 2.0498327248271508e+01 +7161 1 0.0 5.9165439611988466e+00 3.7073649645609997e+01 1.9254293206463128e+01 +8089 2 0.0 9.6127846750802188e+00 3.6446194776152595e+01 1.6823125690314555e+01 +5065 2 0.0 8.8391807195617638e+00 3.7468402733170869e+01 2.0894592250386882e+01 +5067 1 0.0 9.0939305889160718e+00 3.7943375457473572e+01 2.1726639128511820e+01 +7159 2 0.0 6.1361196700519569e+00 3.7073733047643799e+01 2.0211408783948162e+01 +8090 1 0.0 1.0033212446851238e+01 3.5597017981822304e+01 1.7170153958781420e+01 +1410 1 0.0 1.0724971990245610e+01 3.5270730386278956e+01 1.9008712619661708e+01 +8091 1 0.0 8.7923812593965867e+00 3.6118622735667785e+01 1.6452389068662878e+01 +6377 1 0.0 9.5069543754843746e+00 3.6533921295970984e+01 2.6611699937991617e+01 +6378 1 0.0 8.3443843511818940e+00 3.5546526311769931e+01 2.7015226966016591e+01 +6376 2 0.0 8.6593689247151655e+00 3.6035104924124198e+01 2.6240369788497702e+01 +7626 1 0.0 1.0845473005573300e+01 3.8533654949883022e+01 2.6297105698554883e+01 +8442 1 0.0 6.7854851487773207e+00 3.8213376376058115e+01 2.5958842986112984e+01 +7473 1 0.0 6.7897990378965343e+00 3.6282170609050937e+01 2.2495854981625314e+01 +5878 2 0.0 1.1065089846772894e+01 3.6986652477221924e+01 2.7217655247431289e+01 +7471 2 0.0 6.4759109010816500e+00 3.6598881503495356e+01 2.3343534774733630e+01 +5956 2 0.0 8.8613655817936898e+00 3.8513133948624457e+01 2.3544987192675514e+01 +7472 1 0.0 7.3073481746036819e+00 3.6806829185715245e+01 2.3750403486473644e+01 +5958 1 0.0 9.2205042094875527e+00 3.8650971825997694e+01 2.4435517624837651e+01 +8440 2 0.0 6.3626345981764176e+00 3.9104369779797949e+01 2.5865316551058026e+01 +512 1 0.0 1.0452810547662233e+01 3.7400810197389298e+01 3.2324997138657409e+01 +4946 1 0.0 7.0038031880883223e+00 3.6450154634586497e+01 2.9701342218084541e+01 +3925 2 0.0 1.0446845731857955e+01 3.6513857690327903e+01 3.0207229806113915e+01 +6631 2 0.0 7.5373447601380157e+00 3.8030947465541999e+01 3.0453047467556594e+01 +5880 1 0.0 1.0817049375752042e+01 3.6884342859421068e+01 2.8172170883162590e+01 +6632 1 0.0 8.5287650187641102e+00 3.8028208634080670e+01 3.0518288085495993e+01 +6633 1 0.0 7.1929032067331669e+00 3.8549740626703347e+01 3.1261721237801325e+01 +511 2 0.0 1.0297469570992657e+01 3.8071342458932826e+01 3.2995783558263128e+01 +4945 2 0.0 6.7296588957000418e+00 3.5499027028130463e+01 2.9727803335235514e+01 +4947 1 0.0 5.8363920006487007e+00 3.5396971808227462e+01 2.9284401167438848e+01 +3927 1 0.0 1.0178916811443521e+01 3.5585121626082021e+01 3.0468578498578808e+01 +8584 2 0.0 6.1975256001462169e+00 3.7347024558535551e+01 3.8597445627540878e+01 +351 1 0.0 7.8799997309236662e+00 3.6465104958189265e+01 3.8217117022639727e+01 +350 1 0.0 8.8405046753902017e+00 3.5344698582464645e+01 3.8448433217520900e+01 +147 1 0.0 1.0312229678684124e+01 3.7654752169325462e+01 3.8141287544305115e+01 +5500 2 0.0 5.8368771036911395e+00 3.7347169579517740e+01 3.3662420033377430e+01 +349 2 0.0 8.7875906515422049e+00 3.6201654598138568e+01 3.8044005905544196e+01 +2972 1 0.0 8.7114335243269352e+00 3.6442179832377747e+01 3.6243421142855283e+01 +2971 2 0.0 8.6433568995898078e+00 3.6667354659811473e+01 3.5310260294371830e+01 +2973 1 0.0 7.7358813430607061e+00 3.7003331414085835e+01 3.5177205843868535e+01 +5501 1 0.0 5.6782342612707062e+00 3.6457922303513790e+01 3.3206189965585722e+01 +513 1 0.0 9.6736982681592387e+00 3.7704431271948202e+01 3.3717631747192755e+01 +8586 1 0.0 5.8014159413741462e+00 3.7626880140038530e+01 3.7716937552600115e+01 +812 1 0.0 1.0407396243717548e+01 3.5456829121363434e+01 3.3389697931775189e+01 +5762 1 0.0 5.8390440859089621e+00 3.5262369114320776e+01 4.2175908516079005e+01 +7979 1 0.0 7.6622802630909659e+00 3.6947519132427303e+01 4.2231452930248679e+01 +4179 1 0.0 6.1945726122363913e+00 3.8716207531250078e+01 4.3026252799628068e+01 +7199 1 0.0 1.1008958996309536e+01 3.6792650457392426e+01 4.1403863446774494e+01 +7978 2 0.0 7.3841662200934230e+00 3.5985966052860960e+01 4.2457877334887741e+01 +146 1 0.0 1.1030202701458437e+01 3.8098638628526764e+01 3.9443898965165886e+01 +7198 2 0.0 1.0813731285127563e+01 3.7730054243986409e+01 4.1188805494572676e+01 +7200 1 0.0 1.0727349437447304e+01 3.8209282698505234e+01 4.2019266939311080e+01 +7980 1 0.0 8.0611226515076471e+00 3.5438740034674495e+01 4.1988150241897387e+01 +8585 1 0.0 6.4035970509846090e+00 3.8219187874124970e+01 3.8941987498968544e+01 +5595 1 0.0 7.0318081891879238e+00 3.5354750762344622e+01 4.4105118862833223e+01 +2271 1 0.0 1.0094617419297775e+01 3.8846470594185789e+01 4.4119910700811772e+01 +2269 2 0.0 1.1007050963616049e+01 3.8880166561914130e+01 4.3777365669192903e+01 +360 1 0.0 8.4013536231959431e+00 3.9787189189615773e+01 1.1516501732068887e+00 +4697 1 0.0 6.4458906013524269e+00 4.1872586644802801e+01 1.8071357320442858e+00 +4698 1 0.0 5.9613264998932172e+00 4.1555326479214877e+01 3.1680878940724786e+00 +4696 2 0.0 5.6826305579808585e+00 4.1461809612081233e+01 2.2553768325969603e+00 +358 2 0.0 8.5799468460124526e+00 4.0184589451212737e+01 2.8426375643078605e-01 +359 1 0.0 8.7291634587533142e+00 4.1067517488483197e+01 5.3705278831465619e-01 +8452 2 0.0 8.0993862160609122e+00 4.3054113590443180e+01 2.8844694919503500e-01 +1567 2 0.0 9.1183549963898365e+00 4.2154579021814058e+01 4.8251627002940287e+00 +7038 1 0.0 7.3218039246749287e+00 4.2254254344031771e+01 5.0269802219600335e+00 +1052 1 0.0 1.0700166967137417e+01 3.9288437606547049e+01 4.4697004262275701e+00 +7036 2 0.0 6.4439192519595077e+00 4.1879307400822121e+01 5.2260359164886951e+00 +1569 1 0.0 9.9766477125126336e+00 4.2558330493953100e+01 4.7063658891019458e+00 +8454 1 0.0 7.2472376105968284e+00 4.2909145263711252e+01 -1.8602615904795414e-01 +5973 1 0.0 6.9683551076137400e+00 4.0108076400233507e+01 7.7237925951808215e+00 +5971 2 0.0 6.8030102553498226e+00 4.1094323470284507e+01 7.8998703083826260e+00 +5559 1 0.0 9.4008597482909764e+00 4.0784535093533783e+01 1.0309714710980108e+01 +2445 1 0.0 5.7563375141540218e+00 4.2473267837136817e+01 9.3172087601890592e+00 +5557 2 0.0 9.1742950195113266e+00 4.1671246284037721e+01 1.0091276623476093e+01 +5558 1 0.0 8.6618213974140303e+00 4.1628949411718658e+01 9.3037420285524828e+00 +7037 1 0.0 5.8047796338402424e+00 4.2618538215460248e+01 5.3344073040177671e+00 +5972 1 0.0 6.5540525448634277e+00 4.1490872130302144e+01 6.9813445564834327e+00 +2444 1 0.0 6.8795399653505473e+00 4.2631022476510438e+01 1.0201657701670459e+01 +646 2 0.0 1.0236268279824152e+01 3.9162014328196008e+01 7.8312515501714088e+00 +1568 1 0.0 9.3635193799239449e+00 4.1326157578394309e+01 5.2763324744712818e+00 +8337 1 0.0 5.5403883920576327e+00 3.9682578135057895e+01 1.0268926226893065e+01 +5946 1 0.0 1.0928638786221978e+01 4.0656189905870107e+01 1.2893651640841373e+01 +3228 1 0.0 8.3462321106680744e+00 4.0547932642670723e+01 1.6286733980311599e+01 +4802 1 0.0 6.9444992664319507e+00 4.1274516277073339e+01 1.3699533858256965e+01 +2056 2 0.0 8.4506124642655998e+00 4.2633700911165292e+01 1.3789488861179585e+01 +4803 1 0.0 5.6371075493157496e+00 4.0510445218642310e+01 1.3214560856225150e+01 +4801 2 0.0 6.4107695653820755e+00 4.0501584787807630e+01 1.3823778529724063e+01 +2058 1 0.0 9.3006916486967324e+00 4.2235395982644619e+01 1.3601385157010116e+01 +3226 2 0.0 8.8573486121483747e+00 3.9687845490654873e+01 1.6311785445204457e+01 +6236 1 0.0 6.8437154260696271e+00 4.0925644011476052e+01 2.0188104833793467e+01 +6237 1 0.0 6.4750852476149872e+00 4.1354308125614139e+01 2.1720962695849465e+01 +6235 2 0.0 6.2086220351773322e+00 4.1440826105146655e+01 2.0743548672452771e+01 +3227 1 0.0 8.7185746135203015e+00 3.9447536686511917e+01 1.7305185824465877e+01 +47 1 0.0 1.0845314388978167e+01 4.1817803096063372e+01 1.9993310943294631e+01 +46 2 0.0 1.0967596708319508e+01 4.0824655073464641e+01 1.9817823365427060e+01 +8471 1 0.0 8.8038865444204610e+00 4.0393284496222279e+01 1.9350232548737321e+01 +8470 2 0.0 8.1335638164963875e+00 3.9732510684186721e+01 1.9263138865440332e+01 +7576 2 0.0 6.8564806284094164e+00 4.0465610640490638e+01 2.3475593417650686e+01 +7577 1 0.0 7.3179718734197552e+00 4.1087247520480986e+01 2.4121484071708878e+01 +1234 2 0.0 8.3658270388294955e+00 4.2582364220369641e+01 2.4922034078597914e+01 +1235 1 0.0 8.5790032142746444e+00 4.2061703851546980e+01 2.5723817292482842e+01 +7578 1 0.0 6.1192008845664088e+00 4.0058159596227831e+01 2.4059531384192564e+01 +7624 2 0.0 1.0526528643249469e+01 3.9359771881523308e+01 2.5868209999079614e+01 +8441 1 0.0 6.3380423265573445e+00 3.9544674593680689e+01 2.6724870481310230e+01 +7625 1 0.0 1.0005179956294189e+01 3.9859589144512221e+01 2.6534438488297635e+01 +6227 1 0.0 1.0597653414381035e+01 3.9386406565840552e+01 2.2771604798158922e+01 +8071 2 0.0 9.1511294609999840e+00 4.1277850686588778e+01 2.7296712250963566e+01 +5957 1 0.0 8.0731624749196005e+00 3.9184530168722077e+01 2.3415678599096406e+01 +1236 1 0.0 9.2438026002471965e+00 4.2920603038257269e+01 2.4535977286363035e+01 +8073 1 0.0 9.6907994556715344e+00 4.1832586078994602e+01 2.7888871818948104e+01 +781 2 0.0 1.0214463715030803e+01 4.0389029137529278e+01 3.0639465851479738e+01 +783 1 0.0 1.0173424722000881e+01 3.9958679849079665e+01 3.1511300814604390e+01 +1615 2 0.0 6.4316468927507158e+00 3.9893293586913899e+01 3.2271825976783418e+01 +1180 2 0.0 1.0425930689452981e+01 4.2551913355674344e+01 3.2963538909084846e+01 +1182 1 0.0 1.0418390162093790e+01 4.2014959728315070e+01 3.2094211355572426e+01 +494 1 0.0 6.2892625137173646e+00 4.0857215121812764e+01 2.9154040478118919e+01 +1617 1 0.0 7.0197947428270542e+00 4.0420052383224586e+01 3.2840633519275357e+01 +495 1 0.0 6.9045402408442564e+00 3.9450791719214969e+01 2.8886058409262237e+01 +493 2 0.0 6.7803803809894614e+00 4.0307790865918292e+01 2.8491438388123200e+01 +4888 2 0.0 7.3653269864188795e+00 4.2835289832573821e+01 3.2345123316766418e+01 +8333 1 0.0 5.6877828764914513e+00 4.1019658104019797e+01 3.1283852093075012e+01 +8072 1 0.0 8.3808824260054031e+00 4.1037532798476271e+01 2.7840754533130305e+01 +1616 1 0.0 5.9446748967528880e+00 3.9242862080897055e+01 3.2851817549514863e+01 +1507 2 0.0 7.6706920008250741e+00 4.1477986187022857e+01 3.8166614892757437e+01 +4901 1 0.0 9.3528083751396700e+00 4.0656877327110635e+01 3.5449532757348038e+01 +4900 2 0.0 9.1102543263300042e+00 4.0667063419581083e+01 3.4499212061416600e+01 +1508 1 0.0 7.4506137138657618e+00 4.2432455165573579e+01 3.8167868624530925e+01 +8148 1 0.0 9.1603194992662154e+00 4.0781765193407296e+01 3.7474936661180791e+01 +128 1 0.0 5.9081387050289553e+00 4.1495460675457622e+01 3.4873068392870124e+01 +129 1 0.0 6.6842906625295919e+00 4.1078669016966451e+01 3.6258113163920157e+01 +8146 2 0.0 9.9726800896507726e+00 4.0407930896214843e+01 3.7056643582129794e+01 +8147 1 0.0 1.0379329344365503e+01 3.9661538079203680e+01 3.7623953104252209e+01 +127 2 0.0 6.5021309333269084e+00 4.0821542491711050e+01 3.5321224374331564e+01 +4902 1 0.0 8.1948313337767384e+00 4.0951161499555951e+01 3.4500850635608629e+01 +1181 1 0.0 9.9028500239639197e+00 4.1946435678689326e+01 3.3588573551874632e+01 +4077 1 0.0 5.5878241295511817e+00 3.9254040298884732e+01 3.5913753607183040e+01 +4890 1 0.0 6.8716352549430226e+00 4.2928828136311488e+01 3.3172280335741789e+01 +1016 1 0.0 1.0585055676363691e+01 4.1580465756402617e+01 4.2188647857736427e+01 +7108 2 0.0 6.2447213938076249e+00 3.9885607947684733e+01 3.9962250519039486e+01 +7110 1 0.0 6.4353357600230465e+00 3.9728995839115633e+01 4.0882298544603870e+01 +1521 1 0.0 8.5304712926431012e+00 4.0596058637036379e+01 4.1212891817857141e+01 +1519 2 0.0 9.0068340069209381e+00 4.1416114952946444e+01 4.1610216099506246e+01 +1520 1 0.0 8.3593337720444030e+00 4.2053368474153181e+01 4.1925207620174064e+01 +2180 1 0.0 9.6058348299052323e+00 4.2726106134640546e+01 4.0302621799443926e+01 +4178 1 0.0 7.3870117492766418e+00 3.9641992368434167e+01 4.3463950161953150e+01 +1509 1 0.0 7.1325437404410978e+00 4.1052394053457675e+01 3.8867096361112587e+01 +2270 1 0.0 1.0923689832019546e+01 3.9817955854190245e+01 4.3530188922481017e+01 +4177 2 0.0 6.9959411216929235e+00 3.9138128181011304e+01 4.2687837412980372e+01 +743 1 0.0 8.1916968654297424e+00 4.6314293248508008e+01 1.1104995462128744e+00 +1890 1 0.0 1.0408467430295174e+01 4.4479073935448149e+01 2.8006687327903634e+00 +4651 2 0.0 7.5733376532961785e+00 4.5004732073237925e+01 4.5523680929226780e+00 +742 2 0.0 7.4527058037887501e+00 4.6056749003412712e+01 1.6830451754125031e+00 +4652 1 0.0 8.4297307913458646e+00 4.4699129219080831e+01 4.1843040746064259e+00 +1889 1 0.0 9.7036206261208555e+00 4.3470020937921419e+01 1.9573861595329078e+00 +744 1 0.0 6.9344455688853035e+00 4.6854297703864084e+01 1.7971682344948938e+00 +4653 1 0.0 7.3135427247914651e+00 4.5591911645696797e+01 3.7713102605975530e+00 +1888 2 0.0 1.0533837694680972e+01 4.3572972278715334e+01 2.3873193081264579e+00 +8453 1 0.0 8.7483132205857714e+00 4.3443741090337639e+01 -3.1171122419474812e-01 +2207 1 0.0 6.4432446674171304e+00 4.3848059067265091e+01 7.4998938946853260e+00 +1287 1 0.0 8.0912364762664613e+00 4.5602174516092333e+01 8.2399321237612533e+00 +2443 2 0.0 6.0781536907674347e+00 4.3102871037473484e+01 9.9878223177560645e+00 +1286 1 0.0 9.3787749554796047e+00 4.5655731332726226e+01 9.0317464264447693e+00 +1285 2 0.0 8.7758833725053957e+00 4.6234880380875680e+01 8.5718102559574518e+00 +979 2 0.0 9.8597313020754811e+00 4.4567183095519958e+01 1.0558282461766698e+01 +980 1 0.0 9.6200903364121135e+00 4.3631945198060563e+01 1.0396388536282352e+01 +2206 2 0.0 6.7275040808619222e+00 4.4745490764999829e+01 7.2726264267209340e+00 +2208 1 0.0 6.9862225376597502e+00 4.4827695572524597e+01 6.3254327624402586e+00 +981 1 0.0 1.0810872649913314e+01 4.4529338754798239e+01 1.0775055615356790e+01 +3530 1 0.0 8.2446408224950378e+00 4.6000176489257626e+01 1.3106283964168782e+01 +3529 2 0.0 8.2107932371753165e+00 4.5168246127583252e+01 1.2562124947755247e+01 +2021 1 0.0 8.6517119777430675e+00 4.3175506565043392e+01 1.5940377947610074e+01 +3531 1 0.0 8.8493689407722851e+00 4.5047957519187484e+01 1.1873246154853563e+01 +2057 1 0.0 8.3602746173741398e+00 4.3401323452943515e+01 1.3184621244075748e+01 +5819 1 0.0 5.9545592411489761e+00 4.3700151641008389e+01 1.3522819102013800e+01 +1868 1 0.0 6.8043448676382114e+00 4.6701181116755549e+01 1.1885698670124151e+01 +1022 1 0.0 8.5352032567229159e+00 4.6481280267940107e+01 1.5165701800528831e+01 +5452 2 0.0 1.0834617567703230e+01 4.3577693172130338e+01 2.0477847714715896e+01 +1719 1 0.0 8.5387936838743776e+00 4.5691309652840076e+01 2.1935259453620514e+01 +6577 2 0.0 1.0791415204913344e+01 4.4556938634854653e+01 1.7944133460473580e+01 +474 1 0.0 5.9990483357239777e+00 4.4114818234166023e+01 1.8137598372873200e+01 +5454 1 0.0 1.0389672935709912e+01 4.4153474374065112e+01 2.1144810882959288e+01 +2022 1 0.0 7.8439017302463174e+00 4.3800187874580445e+01 1.7069826650178531e+01 +6579 1 0.0 1.0126877136696013e+01 4.3947748403616139e+01 1.7481720306627796e+01 +472 2 0.0 6.1367776919000505e+00 4.4353574433328056e+01 1.7166209822577098e+01 +1884 1 0.0 7.7715259503571357e+00 4.6562251710517742e+01 1.9060282637756263e+01 +6578 1 0.0 1.1054112098077661e+01 4.4250926215733578e+01 1.8817014366721750e+01 +4839 1 0.0 6.3389842195431294e+00 4.6272109123127798e+01 1.7346467953306764e+01 +1883 1 0.0 9.2026458237970594e+00 4.5846739488596647e+01 1.9372979357354104e+01 +1882 2 0.0 8.5313149457384636e+00 4.6468162831640583e+01 1.9716362964189230e+01 +2020 2 0.0 8.6858329785952240e+00 4.3284593747360887e+01 1.6878648413854780e+01 +4722 1 0.0 5.8035933481845561e+00 4.4926013106283918e+01 2.1336188624039742e+01 +4757 1 0.0 5.5886326119496346e+00 4.3123171488779654e+01 2.0284132200063326e+01 +4756 2 0.0 5.4008169062698563e+00 4.3975258375057820e+01 1.9796204778525922e+01 +4073 1 0.0 6.6779324673586862e+00 4.5901437208361457e+01 2.3592976057349958e+01 +2739 1 0.0 9.1239920765454059e+00 4.4315594096347965e+01 2.7103172377864517e+01 +5710 2 0.0 7.1901269174302893e+00 4.4483855291910601e+01 2.6483918130958056e+01 +5711 1 0.0 6.2736218281077347e+00 4.4320537462340170e+01 2.6746986019611469e+01 +4074 1 0.0 7.4538790753806721e+00 4.5686056891477527e+01 2.5013564968322960e+01 +5712 1 0.0 7.4180915955957598e+00 4.3637789720611252e+01 2.6137577090618144e+01 +1718 1 0.0 9.3959442729967222e+00 4.5486566872034089e+01 2.3294864883197480e+01 +4072 2 0.0 7.3065181749226991e+00 4.6313311462913326e+01 2.4266690804296577e+01 +4720 2 0.0 5.6196188296977798e+00 4.5563828671782282e+01 2.2092776043754160e+01 +344 1 0.0 1.0705364292768262e+01 4.3708629110914508e+01 2.5752072934721305e+01 +2737 2 0.0 1.0055825806395962e+01 4.4248442279392371e+01 2.7230889658520923e+01 +1717 2 0.0 9.2934083021742548e+00 4.5211919917954759e+01 2.2356559612309649e+01 +343 2 0.0 1.0881948197323949e+01 4.3296615499073866e+01 2.4832500994134154e+01 +4889 1 0.0 8.2343809897499565e+00 4.3287918899827638e+01 3.2464795058008932e+01 +6758 1 0.0 9.4708652105734465e+00 4.5755659270181319e+01 3.0606728068001051e+01 +6759 1 0.0 8.0505737223713414e+00 4.5071596805013968e+01 3.0675892358614458e+01 +6757 2 0.0 8.8672050066503303e+00 4.5312478956585707e+01 3.1188701490960142e+01 +2711 1 0.0 6.2583249776154304e+00 4.4312695958814366e+01 3.1105639245675729e+01 +2710 2 0.0 5.4927937923038250e+00 4.4466013788936351e+01 3.0526931503428440e+01 +6286 2 0.0 1.0545080786294852e+01 4.6519005710021602e+01 2.9262625718231721e+01 +6006 1 0.0 7.7016023755747600e+00 4.7003928383091406e+01 3.2748234187730787e+01 +2738 1 0.0 1.0248566426753701e+01 4.5092996209286859e+01 2.7645808253001274e+01 +7720 2 0.0 9.9140238529631137e+00 4.4506356864393560e+01 3.7028877458080217e+01 +5316 1 0.0 8.1000035049165646e+00 4.4242951781404940e+01 3.6971308688980770e+01 +5315 1 0.0 6.6166689224472028e+00 4.4707031886011613e+01 3.7469020879966848e+01 +7721 1 0.0 1.0460092387239401e+01 4.3810930116849953e+01 3.7429262532408302e+01 +7722 1 0.0 1.0295514457204282e+01 4.5368519371646926e+01 3.7278684215845374e+01 +5848 2 0.0 9.9303230934729196e+00 4.5092569767753538e+01 3.4134723962731755e+01 +5849 1 0.0 9.9732202312614415e+00 4.4857895976985539e+01 3.5086606658273482e+01 +1698 1 0.0 6.1778638837809998e+00 4.3557542998869081e+01 3.5364161769510218e+01 +1696 2 0.0 5.5355477431556679e+00 4.3207057331484769e+01 3.4711713485780365e+01 +5314 2 0.0 7.1501484253663774e+00 4.3991467074794436e+01 3.7011363592989554e+01 +5850 1 0.0 1.0173587571082797e+01 4.4307604056686401e+01 3.3687009932637622e+01 +6004 2 0.0 7.2749270148199896e+00 4.6681981394084325e+01 3.3536933547697544e+01 +6005 1 0.0 7.9662450737982091e+00 4.6138650382929562e+01 3.3890702597951517e+01 +182 1 0.0 1.0198330223241248e+01 4.6719621795747884e+01 3.3665919647738647e+01 +8293 2 0.0 1.0925048252245416e+01 4.6957406886459580e+01 3.8021800841256834e+01 +8207 1 0.0 1.0190134260453277e+01 4.4815502736638081e+01 4.2744146081883102e+01 +3580 2 0.0 7.5917005147264733e+00 4.6611339646255963e+01 4.0889561055521241e+01 +5020 2 0.0 7.0486333069583997e+00 4.3753570369078410e+01 4.1968686423115571e+01 +5022 1 0.0 6.1481674956015109e+00 4.3588151217525329e+01 4.1645618653131692e+01 +3582 1 0.0 7.5469046007748037e+00 4.6789485301768281e+01 3.9911500290029892e+01 +2179 2 0.0 1.0292063258873819e+01 4.3320297407120989e+01 3.9891310757731333e+01 +5021 1 0.0 7.3069518039472330e+00 4.4680336160555214e+01 4.1706262700667509e+01 +8208 1 0.0 1.0629707802309209e+01 4.5090149587119036e+01 4.4213558023473553e+01 +6292 2 0.0 1.0282539967593470e+01 4.5545895653746506e+01 4.1368902967031474e+01 +6294 1 0.0 1.0438557676757679e+01 4.4734891728452887e+01 4.0844864749240472e+01 +3581 1 0.0 8.5198180874399547e+00 4.6427040122243902e+01 4.1086782947050153e+01 +8206 2 0.0 1.0313409858471751e+01 4.4378527024199549e+01 4.3614766676114783e+01 +5032 2 0.0 1.5934692251881525e+01 1.3511661376787707e+00 2.0519464435191082e-01 +7169 1 0.0 1.2190308649356339e+01 2.0524300780587703e+00 2.1496109196546820e-02 +7572 1 0.0 1.4832288313972215e+01 3.0516701735511389e+00 1.0471239886303982e+00 +5369 1 0.0 1.1191556663069031e+01 6.6629694742115886e-02 2.8053539052570886e-01 +8024 1 0.0 1.3518717252755009e+01 2.0031959839884506e-01 2.0636733136459169e+00 +7170 1 0.0 1.3292225482099196e+01 8.9286888638285888e-01 -1.8201984200338422e-01 +8046 1 0.0 1.1845303191329625e+01 5.2332617028803752e-01 4.3248888952589413e+00 +7168 2 0.0 1.2491908392098052e+01 1.1207425308597270e+00 3.1345774654749980e-01 +8044 2 0.0 1.2425290425575426e+01 7.7349484462496187e-01 5.0482234966084878e+00 +5562 1 0.0 1.3978403907607555e+01 2.6359799171312455e+00 5.2169830310792014e+00 +8045 1 0.0 1.2797539276334065e+01 -7.7214527110039732e-02 5.2577347427167034e+00 +7951 2 0.0 1.5142037849230620e+01 1.0663274396103071e+00 7.6220847370815434e+00 +4922 1 0.0 1.2284972532078820e+01 1.4203943700245898e+00 1.0097183068436710e+01 +7953 1 0.0 1.4284749498138146e+01 7.0661212820400454e-01 7.8661158931502335e+00 +5560 2 0.0 1.4373884428941606e+01 3.2671298318683051e+00 5.8457554133513696e+00 +4921 2 0.0 1.2501731326726889e+01 2.0328862421551732e+00 1.0733213275779908e+01 +4923 1 0.0 1.2916680587146184e+01 2.8480737563719756e+00 1.0303905870071169e+01 +7952 1 0.0 1.4941549324726422e+01 1.8436689206041699e+00 7.0031608143654562e+00 +4654 2 0.0 1.6289043220166437e+01 2.5137276245217488e-01 1.3326287128757834e+01 +1482 1 0.0 1.3276139265937827e+01 1.5309879330523148e+00 1.2402142143439754e+01 +1481 1 0.0 1.4615370924769177e+01 9.9593683640877861e-01 1.3188177841868525e+01 +1480 2 0.0 1.3664486763512835e+01 1.1870540789079862e+00 1.3255909168295275e+01 +4656 1 0.0 1.6325587915022918e+01 9.9904800583575815e-02 1.4311909964626690e+01 +7967 1 0.0 1.3297268245067071e+01 2.3550484355878800e+00 1.5217881628335670e+01 +7966 2 0.0 1.3280642044203033e+01 2.2627133193979421e+00 1.6204080945747755e+01 +3372 1 0.0 1.1343156322483868e+01 2.4372682471367737e+00 1.2184368980911563e+01 +306 1 0.0 1.5014922775628012e+01 3.7210992575221202e-02 1.7140437304772078e+01 +8504 1 0.0 1.6185960050090948e+01 2.2212650982899635e+00 1.8107339230611846e+01 +3009 1 0.0 1.5097458334880054e+01 7.7488621100538357e-01 1.9435977058431494e+01 +8503 2 0.0 1.5644199431259002e+01 3.0341695215042690e+00 1.7844826086327782e+01 +2633 1 0.0 1.2187318699428353e+01 5.0556129636617209e-01 2.1933807221482109e+01 +3007 2 0.0 1.5423275843380875e+01 8.8156432767007309e-01 2.0331332091249369e+01 +305 1 0.0 1.3527223227405361e+01 2.8910077131229150e-01 1.7623791596860123e+01 +3008 1 0.0 1.4744307230942331e+01 7.5432779982046316e-01 2.1032519118072369e+01 +304 2 0.0 1.4429550505758463e+01 2.1927767066495163e-01 1.7916344569566053e+01 +8505 1 0.0 1.6209543828869172e+01 3.4785322152027205e+00 1.7224833626285935e+01 +7968 1 0.0 1.4209707599482574e+01 2.2264369491076081e+00 1.6498715981410324e+01 +645 1 0.0 1.5630039237682622e+01 -1.5476950335598655e-01 2.4341328111506176e+01 +7675 2 0.0 1.3355466452604897e+01 2.9602364807584465e+00 2.3547102268647240e+01 +6893 1 0.0 1.6447524645058511e+01 1.0386281600261056e+00 2.6613861492610603e+01 +1799 1 0.0 1.1995463615757590e+01 3.2170659775906798e+00 2.5271875490363971e+01 +6892 2 0.0 1.5793204567568441e+01 8.8763448557673041e-01 2.5827156021845713e+01 +7676 1 0.0 1.3545976045325331e+01 2.0313387822587212e+00 2.3424726919375395e+01 +2632 2 0.0 1.3065225642364092e+01 3.6508168333209801e-02 2.2120385569088135e+01 +6894 1 0.0 1.4875549534402440e+01 1.0175151172474928e+00 2.6076497515727532e+01 +2006 1 0.0 1.2789100135530921e+01 2.0552513113153630e+00 2.7244465283722665e+01 +7677 1 0.0 1.4089821047631965e+01 3.4529158191897338e+00 2.3067255835579974e+01 +4498 2 0.0 1.1765602512804699e+01 9.1855793687265208e-02 2.5155587402866473e+01 +1798 2 0.0 1.1968048349370036e+01 3.5425346842353034e+00 2.6151794190699675e+01 +2766 1 0.0 1.6429544090681397e+01 2.3447958504628148e+00 2.8254155844619650e+01 +6956 1 0.0 1.2753557988438409e+01 2.7846040791845255e+00 2.9808825004052224e+01 +7487 1 0.0 1.4827531679843272e+01 1.4143923187396037e+00 3.2934012866171201e+01 +2330 1 0.0 1.2340388417238200e+01 6.4703628537517399e-01 3.1415208613794491e+01 +2228 1 0.0 1.5639886956312536e+01 3.5212461210758770e+00 3.0175225624632681e+01 +7488 1 0.0 1.3711933843168159e+01 2.3347253646720931e+00 3.2701960801804333e+01 +1013 1 0.0 1.1404789900862761e+01 2.9270885459362916e+00 3.1544416424530674e+01 +2329 2 0.0 1.3184540850628153e+01 2.5189541119577796e-01 3.1242152988101946e+01 +2007 1 0.0 1.3285251404207571e+01 7.0263561751627046e-01 2.7953724149304215e+01 +2331 1 0.0 1.3343031647821871e+01 -2.0372276003666759e-01 3.2131610180504993e+01 +2005 2 0.0 1.3313569057604568e+01 1.6783434546973872e+00 2.8016501432430932e+01 +2765 1 0.0 1.4851878180791177e+01 2.6414795525573491e+00 2.8159371630213109e+01 +6955 2 0.0 1.2790995347584451e+01 3.5347227494904048e+00 3.0434159333606427e+01 +2764 2 0.0 1.5714747560170998e+01 3.0876184196447647e+00 2.8300451906417685e+01 +2229 1 0.0 1.5878272244380259e+01 3.2028121163856262e+00 3.1671070780792430e+01 +3409 2 0.0 1.6145113823564774e+01 -2.8194028753935407e-01 3.2444987519950374e+01 +7932 1 0.0 1.5414474992771879e+01 3.2955677889794286e+00 3.4573403194890730e+01 +4193 1 0.0 1.3564567626949511e+01 2.8445177561021433e+00 3.7476410210392771e+01 +833 1 0.0 1.2107568125213616e+01 -2.7692986369448447e-01 3.3967003016020385e+01 +7525 2 0.0 1.5144724718684543e+01 2.4117889089909554e+00 3.7916735192550945e+01 +7526 1 0.0 1.5806303719268769e+01 2.6556415766053627e+00 3.7282764599801709e+01 +3656 1 0.0 1.6005009449160980e+01 1.7296077979051594e-01 3.5732896110560674e+01 +5040 1 0.0 1.4227168213550410e+01 5.9656403794668467e-01 3.8548455691481223e+01 +4192 2 0.0 1.2646781546823972e+01 3.2691762095516870e+00 3.7329298908678965e+01 +3657 1 0.0 1.5091500577090736e+01 1.5010143647998826e+00 3.5599457360696746e+01 +3655 2 0.0 1.5119595306305200e+01 5.3505343700207175e-01 3.5642784572703007e+01 +834 1 0.0 1.3654284480335326e+01 -1.1308679311180922e-01 3.4485790775122396e+01 +8295 1 0.0 1.1823945047591172e+01 -2.5082029753165014e-01 3.8399913899423794e+01 +7527 1 0.0 1.5393060988633533e+01 2.9578615867924758e+00 3.8688236906604857e+01 +7486 2 0.0 1.4503762799865104e+01 2.3054190037227231e+00 3.3229566061201936e+01 +5033 1 0.0 1.5467636057509889e+01 8.5113918033323710e-01 4.4169294040596597e+01 +5038 2 0.0 1.3628978819117599e+01 -9.4629713458013021e-02 3.8890009044907984e+01 +3029 1 0.0 1.2850504008104126e+01 1.9975347956243517e-01 4.0471970867322455e+01 +3028 2 0.0 1.2366970440258555e+01 1.0005287672942725e-01 4.1327883594337692e+01 +3030 1 0.0 1.2109244738501667e+01 1.0398885655749182e+00 4.1610249596165218e+01 +3369 1 0.0 1.1424152854957574e+01 3.1795074672680288e+00 4.1005603737699687e+01 +4679 1 0.0 1.6677635696186336e+01 3.2245243897652984e+00 4.1069780454952422e+01 +3368 1 0.0 1.1103519424319654e+01 2.9779026828858326e+00 4.2626862236340344e+01 +1494 1 0.0 1.3081022462095955e+01 7.1474851729025124e+00 4.0300381889910097e+00 +3990 1 0.0 1.5438242764011221e+01 3.8180469657497831e+00 4.6462463080970124e+00 +7570 2 0.0 1.4486805759208568e+01 3.7769689556013741e+00 1.6105410800751161e+00 +6408 1 0.0 1.1576690434201433e+01 4.3487419002747298e+00 4.9982277112771545e+00 +4510 2 0.0 1.4923480695113525e+01 6.4431942240247304e+00 -3.1163062523833845e-01 +4511 1 0.0 1.4774213107014553e+01 5.7420541371976164e+00 3.4534371617728532e-01 +4078 2 0.0 1.2089449426412891e+01 3.8210244711130867e+00 2.9236060303526141e+00 +1492 2 0.0 1.3723282479877666e+01 6.4019304366907646e+00 4.2020641479535401e+00 +1493 1 0.0 1.3503168812510255e+01 5.6767230595691407e+00 3.5982278493247932e+00 +3240 1 0.0 1.6433408287348502e+01 7.5041369878828617e+00 1.2121617106235425e+00 +3988 2 0.0 1.6022607634839680e+01 3.8614206732744254e+00 3.8230640023014359e+00 +7571 1 0.0 1.5141771747086215e+01 3.7279824355312936e+00 2.3312659765842638e+00 +4080 1 0.0 1.1182076280211730e+01 3.6792002293540165e+00 2.6234706363434475e+00 +4079 1 0.0 1.2682135905046877e+01 3.6577928659727639e+00 2.1564054755831665e+00 +5375 1 0.0 1.3957651556667090e+01 5.8865718577438315e+00 6.4589680782828554e+00 +5374 2 0.0 1.4568634351822137e+01 6.1245105900546726e+00 7.1931690771531551e+00 +6406 2 0.0 1.1786691931690608e+01 4.4879635121685499e+00 5.9492112090462168e+00 +6557 1 0.0 1.3983425899222167e+01 4.8507020358641260e+00 8.8140089055990458e+00 +6556 2 0.0 1.3879428459315044e+01 4.3448232449040596e+00 9.6660514318229840e+00 +5561 1 0.0 1.3586323414557677e+01 3.8540842373432316e+00 5.8817262552595677e+00 +5376 1 0.0 1.4155570715319998e+01 6.8724986280637710e+00 7.6783670640642141e+00 +6407 1 0.0 1.1605184198979495e+01 5.4504327337115424e+00 6.0123961037522315e+00 +2129 1 0.0 1.2378978996783808e+01 5.6247376958976449e+00 1.0184398100138953e+01 +3081 1 0.0 1.6445451242218436e+01 5.9642984617551749e+00 7.0538678605574630e+00 +6558 1 0.0 1.4729253924804302e+01 4.5973264471058215e+00 1.0043027963239282e+01 +2128 2 0.0 1.1847705222852698e+01 6.3545537073421103e+00 1.0578159719726203e+01 +8590 2 0.0 1.6417843363285659e+01 4.4975089844163954e+00 1.0738205814265138e+01 +5235 1 0.0 1.2755754797949278e+01 7.5381392782971224e+00 9.5428717341635352e+00 +6419 1 0.0 1.5794209857942132e+01 3.9912847754219545e+00 1.2657372910730684e+01 +6418 2 0.0 1.5213315841773808e+01 4.1128316030777059e+00 1.3438237096067885e+01 +2867 1 0.0 1.6270305722986571e+01 4.8027767297232105e+00 1.4703890782028390e+01 +6420 1 0.0 1.4404000354717718e+01 4.4296602976650332e+00 1.3072737241332892e+01 +2130 1 0.0 1.1659982954974350e+01 6.2148847452601723e+00 1.1566951303210221e+01 +5507 1 0.0 1.1855519507605646e+01 4.3175830368187587e+00 1.3148669454636348e+01 +5506 2 0.0 1.2512952028345511e+01 4.9351179001722256e+00 1.3440955478279532e+01 +5508 1 0.0 1.2318440211380757e+01 5.1110126590190470e+00 1.4325961457515509e+01 +5306 1 0.0 1.5189301593135461e+01 6.8139848799984009e+00 1.4846274071039186e+01 +8591 1 0.0 1.6726012616718581e+01 5.3847902042649105e+00 1.0843315145472005e+01 +2868 1 0.0 1.6655615704724926e+01 6.0242396216521827e+00 1.5464681249412711e+01 +5625 1 0.0 1.3570196896834084e+01 6.3537859952366498e+00 1.8579017796683718e+01 +3593 1 0.0 1.4137233242094807e+01 3.8043988263089377e+00 1.8663302232370377e+01 +3592 2 0.0 1.3416446221180832e+01 4.3682319362357793e+00 1.8984877214197844e+01 +5623 2 0.0 1.3342583948924057e+01 7.2203988956103915e+00 1.8928635147014237e+01 +1627 2 0.0 1.4304292248379765e+01 4.7374466305381393e+00 2.1641801412036884e+01 +8087 1 0.0 1.2420697048219791e+01 4.7585668947316941e+00 1.7053971616366589e+01 +1629 1 0.0 1.5066928800383947e+01 5.2976101928651351e+00 2.1468185616544684e+01 +3594 1 0.0 1.2602934120617595e+01 3.7998759682312464e+00 1.9019145508222003e+01 +1628 1 0.0 1.4014852957388353e+01 4.2979729391327401e+00 2.0795358185467091e+01 +8513 1 0.0 1.2100537562845393e+01 7.2421892963024330e+00 2.1588348648602320e+01 +8512 2 0.0 1.1396079645504573e+01 7.3660842282204824e+00 2.0967727604071644e+01 +8088 1 0.0 1.1958846340392453e+01 6.3116759676391956e+00 1.7018902296877105e+01 +8086 2 0.0 1.2189055514462282e+01 5.4883722717801833e+00 1.6469131564467183e+01 +3177 1 0.0 1.3919324622721486e+01 6.2148953830338840e+00 2.5269780738828874e+01 +3175 2 0.0 1.3614853403205652e+01 5.9064520520200352e+00 2.6177180661924837e+01 +8419 2 0.0 1.2760197775564313e+01 6.4211212295504474e+00 2.3186350943322715e+01 +1661 1 0.0 1.6051184999523091e+01 6.6364503831179569e+00 2.3091209437342428e+01 +1660 2 0.0 1.5474826517632790e+01 7.3239984686116797e+00 2.2706810642303761e+01 +8420 1 0.0 1.1922243670067081e+01 6.1723434659425589e+00 2.3657398972182794e+01 +1662 1 0.0 1.4594417834923659e+01 7.1176091944153201e+00 2.3000266051362093e+01 +1800 1 0.0 1.2418593725822308e+01 4.3958510056372360e+00 2.6161929063088323e+01 +3176 1 0.0 1.3314139152254779e+01 6.7597888656155076e+00 2.6603817807752613e+01 +8421 1 0.0 1.3122822178092068e+01 5.5535367701619061e+00 2.2833946526647267e+01 +1215 1 0.0 1.4180716988460960e+01 5.8138177287280559e+00 3.3078795061483333e+01 +2227 2 0.0 1.5471940610099146e+01 3.8824118058962265e+00 3.1070681518214737e+01 +3033 1 0.0 1.1843698801775229e+01 5.2888480362081927e+00 2.9705479284911235e+01 +6162 1 0.0 1.1987952899231786e+01 7.3277914730385572e+00 2.8435615120048205e+01 +5194 2 0.0 1.6021497710467273e+01 6.1726131567090095e+00 2.8188642480246351e+01 +1214 1 0.0 1.4621500202230898e+01 5.4810112570427414e+00 3.1699748192723018e+01 +1213 2 0.0 1.4092133538599242e+01 6.1407986749795924e+00 3.2191207022343292e+01 +5195 1 0.0 1.5679979694749523e+01 5.4866305530850150e+00 2.7589777629953073e+01 +6957 1 0.0 1.3718764733514808e+01 3.6204880207697343e+00 3.0782836255098886e+01 +7960 2 0.0 1.5067324790419095e+01 6.6660844611016197e+00 3.5199997189900387e+01 +7962 1 0.0 1.5709473573670977e+01 6.9604447161204295e+00 3.4547285529259540e+01 +851 1 0.0 1.3506483011320507e+01 7.4142135179085082e+00 3.6163480603229800e+01 +7961 1 0.0 1.5345829012777719e+01 5.7364342174881608e+00 3.5408956880058454e+01 +1429 2 0.0 1.1625415255951015e+01 4.4740122604196824e+00 3.4780200460448484e+01 +1430 1 0.0 1.1520784472757537e+01 3.9219315380972173e+00 3.3978097241500350e+01 +4194 1 0.0 1.2806380557649382e+01 3.7721256612293681e+00 3.6491789166685180e+01 +7930 2 0.0 1.5837758365698267e+01 3.6372294637910838e+00 3.5359743972224493e+01 +1431 1 0.0 1.1079933130718061e+01 5.2539401589551824e+00 3.4861054185685006e+01 +2870 1 0.0 1.4588313246529330e+01 6.3078012041617422e+00 4.1002975141815625e+01 +2871 1 0.0 1.3641047842141344e+01 5.1425933611025387e+00 4.1226938156925158e+01 +3425 1 0.0 1.2076679473811238e+01 4.5740632757738346e+00 4.4083985344864857e+01 +7129 2 0.0 1.2075611607842577e+01 4.4747287442198687e+00 3.9842186747793207e+01 +7130 1 0.0 1.2261762919864472e+01 4.2039697407521910e+00 3.8911028243186863e+01 +4512 1 0.0 1.4724658433268297e+01 6.0393656400778379e+00 4.3465347179135819e+01 +4680 1 0.0 1.5416541165867644e+01 4.1258659070786559e+00 4.0780158782564541e+01 +2869 2 0.0 1.4350229384120532e+01 5.6346692417498661e+00 4.1644252692978014e+01 +545 1 0.0 1.1270292108514829e+01 6.9366476045779777e+00 4.2251695625406640e+01 +7131 1 0.0 1.1426018535988177e+01 5.1637143044087646e+00 3.9912790636514615e+01 +544 2 0.0 1.1436558541023974e+01 6.7461836117527261e+00 4.3186277328944783e+01 +2344 2 0.0 1.1358346121621381e+01 7.1807322583461177e+00 4.0206844317594147e+01 +4678 2 0.0 1.6218159558559908e+01 3.6802187223785667e+00 4.0345325793701278e+01 +3424 2 0.0 1.1602508456596599e+01 3.7377953016871190e+00 4.4326628412003316e+01 +7900 2 0.0 1.1583280304113083e+01 9.3960846768549828e+00 2.6550289748031042e+00 +4463 1 0.0 1.4578919405265330e+01 1.1310386608758556e+01 1.8252341834193309e+00 +4462 2 0.0 1.4553336627394621e+01 1.0571453976039500e+01 2.4441698343340952e+00 +7798 2 0.0 1.3634472933119065e+01 8.8685170349099955e+00 6.3098697316910934e-01 +4464 1 0.0 1.3867294329937186e+01 1.0746509070924052e+01 3.1415242405450035e+00 +1343 1 0.0 1.1692151742197350e+01 1.1231982929527476e+01 1.2540623897748522e+00 +7800 1 0.0 1.4331145194992757e+01 9.2644206977500776e+00 1.2355053051496918e+00 +240 1 0.0 1.6715266031506854e+01 9.7457616017873967e+00 4.3865515404752093e+00 +7782 1 0.0 1.2057016215341584e+01 1.0315414185779408e+01 4.2003583303812775e+00 +7780 2 0.0 1.2679472041594011e+01 1.0856142282168390e+01 4.6696132684482166e+00 +3238 2 0.0 1.6379907041517512e+01 8.3998202885237827e+00 1.6034440257726881e+00 +7901 1 0.0 1.2255803324073561e+01 9.2493612075002591e+00 2.0006387405629069e+00 +7799 1 0.0 1.4038527864356540e+01 8.0038928561720439e+00 3.9002767738975896e-01 +7902 1 0.0 1.1203951773239378e+01 8.4919256587038436e+00 2.8251909657802248e+00 +5344 2 0.0 1.5966045670222190e+01 1.1488708613897865e+01 9.9867293498290959e+00 +5234 1 0.0 1.2949138325315714e+01 8.9929466062575596e+00 8.9962445829517392e+00 +2995 2 0.0 1.5512425421372107e+01 9.7173154022795210e+00 5.7301894620393945e+00 +2997 1 0.0 1.5866692184290905e+01 8.9161661342965957e+00 6.1721590353526485e+00 +5233 2 0.0 1.2476775548665417e+01 8.0947389134261751e+00 8.7825523979880202e+00 +1814 1 0.0 1.2925244964703049e+01 1.1055861237040782e+01 1.0652699917706954e+01 +1815 1 0.0 1.4133294659714464e+01 1.0703404980460075e+01 9.9764953407790955e+00 +1813 2 0.0 1.3285605331860179e+01 1.0253252097789971e+01 1.0226202552480153e+01 +6669 1 0.0 1.1598338289736395e+01 7.5751511664837077e+00 7.5758252402727218e+00 +2996 1 0.0 1.4603712113721016e+01 9.6076290289044479e+00 5.5228409220133283e+00 +8517 1 0.0 1.6650929453641780e+01 1.0743752703344059e+01 1.4084468696955755e+01 +8307 1 0.0 1.4088686157413086e+01 8.9039206283386765e+00 1.2419688360944955e+01 +8306 1 0.0 1.4915922027103806e+01 9.8978026413089015e+00 1.3183498231656925e+01 +8305 2 0.0 1.4985733301970861e+01 8.9840828339359788e+00 1.2752813988298954e+01 +3441 1 0.0 1.6361992784951244e+01 8.3700956801059156e+00 1.1647879466077827e+01 +1177 2 0.0 1.3621965471406959e+01 1.1328005544575701e+01 1.5928620504474196e+01 +5307 1 0.0 1.5372407865409093e+01 8.1263968663109445e+00 1.4266399535687178e+01 +8515 2 0.0 1.5741349502192886e+01 1.1123796664438897e+01 1.3974423928830369e+01 +5305 2 0.0 1.5527678875165414e+01 7.6836032266847347e+00 1.5110022331112816e+01 +1178 1 0.0 1.3943981759176712e+01 1.0436624211048480e+01 1.5971169357637987e+01 +2980 2 0.0 1.5291240064076000e+01 8.9022596178076689e+00 1.7821002475891095e+01 +2982 1 0.0 1.5857177569271606e+01 8.8381108950906064e+00 1.8610929840266763e+01 +8118 1 0.0 1.1436139849466345e+01 1.0911145298895713e+01 1.9850812670336989e+01 +2981 1 0.0 1.5848940737487140e+01 8.7111193987567894e+00 1.7057480743002582e+01 +8116 2 0.0 1.1508231077467336e+01 1.0841179862358008e+01 1.8865324343827478e+01 +2090 1 0.0 1.1624238816990715e+01 7.7982416493219251e+00 1.8388721756110396e+01 +5624 1 0.0 1.3969732393815491e+01 7.8422232097142430e+00 1.8444086431790659e+01 +7693 2 0.0 1.5077723708388458e+01 1.0936602458565895e+01 2.1262494394141537e+01 +7694 1 0.0 1.4436322038993472e+01 1.1308495110365900e+01 2.0618429180248278e+01 +7695 1 0.0 1.5694130984343555e+01 1.0359212028048347e+01 2.0743776631493500e+01 +4316 1 0.0 1.1325711048180427e+01 9.2663466659290936e+00 2.1297658766946086e+01 +1676 1 0.0 1.6671244996739333e+01 7.8931908135557443e+00 2.0883602653740137e+01 +4315 2 0.0 1.1356060889484665e+01 1.0228049350506952e+01 2.1584875385485262e+01 +2091 1 0.0 1.1257405756002202e+01 9.3228156340499773e+00 1.8108622249352347e+01 +2646 1 0.0 1.4637110020607775e+01 1.1259141130958067e+01 1.8174684019206456e+01 +8514 1 0.0 1.1820216219997160e+01 7.5819456556377904e+00 2.0145852225857855e+01 +6058 2 0.0 1.4393390334633116e+01 9.0475610344794699e+00 2.5185345415580493e+01 +6059 1 0.0 1.5223108181205516e+01 9.2193833662713978e+00 2.4680455115434409e+01 +923 1 0.0 1.3484705414645177e+01 1.0506578238671095e+01 2.4367887284168738e+01 +922 2 0.0 1.3093180801947945e+01 1.0996519922108687e+01 2.3606686410778508e+01 +5592 1 0.0 1.6704319851096024e+01 8.9040957639755227e+00 2.2939395464197990e+01 +6060 1 0.0 1.4583073373207478e+01 9.2615079249686882e+00 2.6146814051409368e+01 +4317 1 0.0 1.2069181861062818e+01 1.0176080841264410e+01 2.2243140079014221e+01 +924 1 0.0 1.3866588060902350e+01 1.1180774606460046e+01 2.3038648416808588e+01 +4554 1 0.0 1.5778327316681690e+01 8.0301317918248483e+00 2.7942414475936729e+01 +4553 1 0.0 1.4430259781079481e+01 8.5139720367658676e+00 2.8520214089868752e+01 +4552 2 0.0 1.5314223187931784e+01 8.9003139350406109e+00 2.8208518516865336e+01 +6048 1 0.0 1.6184800499358673e+01 9.6536353641097179e+00 2.9659958520334037e+01 +6046 2 0.0 1.6636417378408179e+01 1.0004000533856994e+01 3.0456125931147081e+01 +7000 2 0.0 1.1526222003747968e+01 8.9608043397934534e+00 3.0482464089914100e+01 +4254 1 0.0 1.1224402884535635e+01 8.7050457717547243e+00 3.2394598282348554e+01 +7457 1 0.0 1.4829128491903758e+01 7.8516739877730739e+00 3.2786101531739050e+01 +5226 1 0.0 1.1964442736641580e+01 1.0794232627225565e+01 3.0512638600360976e+01 +7458 1 0.0 1.5921595404913532e+01 9.0173000372868461e+00 3.2471940179698748e+01 +7002 1 0.0 1.2397377269680707e+01 8.6762902626745184e+00 3.0126657899785890e+01 +7456 2 0.0 1.5250602071867057e+01 8.6961237953601387e+00 3.3076182879592821e+01 +6160 2 0.0 1.2522773637428800e+01 7.9049450971989632e+00 2.7907640683149193e+01 +6161 1 0.0 1.1838882688016326e+01 8.6276244672132218e+00 2.7715633725649898e+01 +850 2 0.0 1.2673043976575796e+01 7.8840146261425907e+00 3.6419054138249010e+01 +6126 1 0.0 1.4454960284243413e+01 1.0153289653114351e+01 3.4012281484046269e+01 +7801 2 0.0 1.6412955647161176e+01 9.3514804368625271e+00 3.8004295301538704e+01 +6124 2 0.0 1.3792862994737126e+01 1.0581757869943136e+01 3.4607078091926752e+01 +4256 1 0.0 1.1818040535744256e+01 9.5806183119094630e+00 3.7700089322320295e+01 +4253 1 0.0 1.1951620975123586e+01 9.5169338256897884e+00 3.3574113486528830e+01 +4255 2 0.0 1.1207893312351903e+01 9.9026954773947082e+00 3.8419094491906890e+01 +6125 1 0.0 1.3178840435571663e+01 1.1246497763026650e+01 3.4129550874722341e+01 +4209 1 0.0 1.6332451385119569e+01 8.8681737353046266e+00 3.4611781094061897e+01 +852 1 0.0 1.2932131597816179e+01 8.7227068613694474e+00 3.5993234989683586e+01 +4252 2 0.0 1.1495867749813195e+01 8.6633788393670716e+00 3.3333052316923556e+01 +7803 1 0.0 1.5787427387324858e+01 1.0092721444630079e+01 3.7905198448707083e+01 +483 1 0.0 1.4655530750126641e+01 1.1223290159938957e+01 3.6535444968564434e+01 +481 2 0.0 1.4264366349203042e+01 1.1334475078442560e+01 3.7381017161992844e+01 +4124 1 0.0 1.3907302302561645e+01 9.2128611445002981e+00 4.3090783002630147e+01 +546 1 0.0 1.1327064373836761e+01 7.5711459316458578e+00 4.3646045027725265e+01 +4226 1 0.0 1.4270114146027442e+01 8.8367838401006349e+00 4.0909481072144786e+01 +4227 1 0.0 1.4755099631853451e+01 8.4503945589378606e+00 3.9387503267494182e+01 +4125 1 0.0 1.2676883552229960e+01 9.7745127820739359e+00 4.2447837887966713e+01 +6474 1 0.0 1.6243802662628067e+01 8.7692575116105829e+00 4.1506652480165343e+01 +4225 2 0.0 1.4387043158923051e+01 8.0835916348668260e+00 4.0233161069463222e+01 +4123 2 0.0 1.3659923072942213e+01 9.7320329348248524e+00 4.2308801166444567e+01 +2346 1 0.0 1.2326860507992926e+01 7.5652380694430201e+00 4.0182814945280228e+01 +4513 2 0.0 1.1127040521475864e+01 1.0183302216280556e+01 4.2679110140417649e+01 +1562 1 0.0 1.2444714347322963e+01 1.4465101356930882e+01 1.5926726511541320e+00 +7781 1 0.0 1.2132429781171712e+01 1.1647723212485177e+01 4.8859261467415429e+00 +1200 1 0.0 1.6084133530186879e+01 1.4032877333583793e+01 -3.0479815396108717e-01 +1561 2 0.0 1.2926004993271444e+01 1.3647716763874552e+01 1.8171980071921956e+00 +8522 1 0.0 1.6440590515053479e+01 1.1744904866300288e+01 2.4947731318191195e+00 +1342 2 0.0 1.1366115331857946e+01 1.1633981479253615e+01 4.6061628864366611e-01 +88 2 0.0 1.2704627220646623e+01 1.4038467815749655e+01 4.7885181108633104e+00 +1563 1 0.0 1.2818445383682732e+01 1.3640133886721260e+01 2.7705515236809251e+00 +1344 1 0.0 1.1523183656860780e+01 1.2559633945400691e+01 5.9997887552893636e-01 +4747 2 0.0 1.3509670060450004e+01 1.4108367138733653e+01 7.6106970203640056e+00 +5346 1 0.0 1.5748291790613901e+01 1.2085169572965670e+01 9.2146001238274327e+00 +3069 1 0.0 1.6408798995785048e+01 1.3039855291451824e+01 6.1452399000846194e+00 +5345 1 0.0 1.6261451328600184e+01 1.2070781477355043e+01 1.0729057863803119e+01 +4748 1 0.0 1.4371964951158343e+01 1.3601083941237754e+01 7.4751119631395051e+00 +3067 2 0.0 1.5775052991273618e+01 1.2774371913042538e+01 6.9128573686959633e+00 +4749 1 0.0 1.2854985108106517e+01 1.3522586117979468e+01 8.0853487750341646e+00 +3068 1 0.0 1.5357049533005993e+01 1.1986551664509141e+01 6.5507727335635551e+00 +89 1 0.0 1.3060508400236651e+01 1.3516487088943244e+01 5.5130737617518433e+00 +90 1 0.0 1.2649807899844800e+01 1.4911279669959336e+01 5.2982814649933250e+00 +5516 1 0.0 1.5867389889642535e+01 1.3963761077416002e+01 1.2272529818318651e+01 +2015 1 0.0 1.1987170515584063e+01 1.1821478360899867e+01 1.5026379896545095e+01 +2136 1 0.0 1.2516933799937872e+01 1.2286664863709007e+01 1.2616454223783817e+01 +2134 2 0.0 1.2436747134312755e+01 1.2511261744078029e+01 1.1681856761011986e+01 +2135 1 0.0 1.1509797396933829e+01 1.2627184890254352e+01 1.1507856998057376e+01 +8516 1 0.0 1.5735959698549447e+01 1.2052471123008653e+01 1.4282242317802346e+01 +6298 2 0.0 1.4178318170452588e+01 1.5215753450168750e+01 1.2102303770743990e+01 +6299 1 0.0 1.3723637194584322e+01 1.4415183652301289e+01 1.2186624382722613e+01 +4728 1 0.0 1.6305730701160602e+01 1.4508739012571658e+01 1.4753331350475509e+01 +4727 1 0.0 1.4845171481943177e+01 1.4222769044728603e+01 1.5169281126805517e+01 +5515 2 0.0 1.6507107530525357e+01 1.3399718849648226e+01 1.1857429234478738e+01 +4726 2 0.0 1.5617455573873119e+01 1.3805400597843438e+01 1.4744151585509643e+01 +2014 2 0.0 1.1246228035890045e+01 1.2131370679343656e+01 1.4430749392894562e+01 +1179 1 0.0 1.4276508765763380e+01 1.1698428831024769e+01 1.5317857716410719e+01 +6645 1 0.0 1.6127398740946713e+01 1.4349240704059635e+01 1.7116445566391128e+01 +6771 1 0.0 1.1911859291754929e+01 1.5230259702437284e+01 1.9264628554355436e+01 +6643 2 0.0 1.5533766196415103e+01 1.4618368374877825e+01 1.7853600540692213e+01 +6644 1 0.0 1.5438121028153311e+01 1.3836752102595625e+01 1.8444968608031726e+01 +2644 2 0.0 1.4176409094103647e+01 1.1849625829965991e+01 1.8777598086856102e+01 +2645 1 0.0 1.3268714751778464e+01 1.1853927534978286e+01 1.8416569549973261e+01 +724 2 0.0 1.1267232291629655e+01 1.3791631413550267e+01 2.0216549757066602e+01 +726 1 0.0 1.1580265210960619e+01 1.3519292041603999e+01 2.1082432436767522e+01 +1819 2 0.0 1.2139837640811903e+01 1.3289053800624371e+01 2.2757034021724422e+01 +894 1 0.0 1.6353304249484239e+01 1.2385680833389390e+01 2.2228160063805916e+01 +694 2 0.0 1.4886698566451988e+01 1.2514847584213015e+01 2.5873797053644640e+01 +3909 1 0.0 1.4921134060989575e+01 1.3521116930121071e+01 2.7415864238851540e+01 +1820 1 0.0 1.2468215917679219e+01 1.4101409791896025e+01 2.3201270920527254e+01 +1821 1 0.0 1.2546619595172249e+01 1.2508884083378977e+01 2.3319933568603261e+01 +696 1 0.0 1.5394730454581566e+01 1.1675586651431846e+01 2.5962077463719709e+01 +5028 1 0.0 1.1084700770093725e+01 1.5265959003345245e+01 2.7371253661763067e+01 +695 1 0.0 1.4146191011748577e+01 1.2297970826291110e+01 2.5196837863186623e+01 +6446 1 0.0 1.2840261431723874e+01 1.5395237288604132e+01 2.6088107083312373e+01 +6447 1 0.0 1.3333782732803034e+01 1.4958885971195153e+01 2.7511205936247098e+01 +7172 1 0.0 1.4706679897278923e+01 1.4179693419750631e+01 3.1803925859233676e+01 +7171 2 0.0 1.4401041604573493e+01 1.4849001764083900e+01 3.2407369644299521e+01 +109 2 0.0 1.4875389766253653e+01 1.2503620800367672e+01 3.0924642193338357e+01 +3908 1 0.0 1.5486367033839462e+01 1.4497081796949235e+01 2.8505546593742626e+01 +7173 1 0.0 1.3696168984455710e+01 1.5374567244913340e+01 3.1926829384080502e+01 +5225 1 0.0 1.3087074556717536e+01 1.1860032628422008e+01 3.0585718881549692e+01 +5224 2 0.0 1.2129765904734453e+01 1.1762068662791116e+01 3.0674984225810412e+01 +111 1 0.0 1.4954421418402926e+01 1.2830146607334228e+01 3.0013758247156471e+01 +7728 1 0.0 1.1240376749692514e+01 1.2186665679990011e+01 2.9231440060025740e+01 +3907 2 0.0 1.4784020401961589e+01 1.3894194666994526e+01 2.8314086900900023e+01 +572 1 0.0 1.1767911896734493e+01 1.2175269369773204e+01 3.2610602592707778e+01 +110 1 0.0 1.5472804491237298e+01 1.1737594865773188e+01 3.0862293338827207e+01 +5278 2 0.0 1.2248808082667562e+01 1.3982643877825327e+01 3.7626961662269579e+01 +571 2 0.0 1.2009274407147480e+01 1.2507794376069052e+01 3.3541249397000172e+01 +5279 1 0.0 1.1978320349676586e+01 1.3470291464152533e+01 3.8452582201096504e+01 +4524 1 0.0 1.4013506429511907e+01 1.4910166314858778e+01 3.7404662542435489e+01 +4522 2 0.0 1.5011140376141199e+01 1.5040312188277900e+01 3.7506338067160272e+01 +573 1 0.0 1.2663022231617351e+01 1.3180836783111797e+01 3.3251515875640337e+01 +4523 1 0.0 1.5370193276181482e+01 1.4751028582897534e+01 3.6692299093044809e+01 +6272 1 0.0 1.5773733994577555e+01 1.3722168927334506e+01 3.4300375284209295e+01 +6271 2 0.0 1.6357622144636160e+01 1.3858457506721503e+01 3.5059821554726454e+01 +5280 1 0.0 1.1707939714853845e+01 1.3749903842681015e+01 3.6844056399137202e+01 +482 1 0.0 1.4106773939105357e+01 1.2318136996344636e+01 3.7505706090079585e+01 +403 2 0.0 1.4212223685181474e+01 1.2542870091902225e+01 4.3872819334322941e+01 +952 2 0.0 1.3369585799977587e+01 1.3843194823989281e+01 4.1593759202808187e+01 +2496 1 0.0 1.2074565790755344e+01 1.2702188403521907e+01 4.0626367357614953e+01 +953 1 0.0 1.3647243561218868e+01 1.3344755471715274e+01 4.2405762666959546e+01 +7991 1 0.0 1.6509536774153013e+01 1.3828478900556608e+01 4.0328272134334199e+01 +954 1 0.0 1.4142456302166122e+01 1.3813819580911094e+01 4.0986071845907347e+01 +7992 1 0.0 1.5678915327383493e+01 1.3860129471298853e+01 3.8971602997640730e+01 +7990 2 0.0 1.5796075206997671e+01 1.3399597434862875e+01 3.9782249558721006e+01 +405 1 0.0 1.4541016979851339e+01 1.1799310270766433e+01 4.3283276047734986e+01 +7274 1 0.0 1.2253065823145107e+01 1.5111818443591861e+01 4.2266863464011180e+01 +2495 1 0.0 1.1586495339205596e+01 1.1598914794041034e+01 3.9497401412544477e+01 +2494 2 0.0 1.1438381803162114e+01 1.2556641668348131e+01 3.9841796269336541e+01 +404 1 0.0 1.3317525417399255e+01 1.2273622182390728e+01 4.4150580955839757e+01 +1199 1 0.0 1.6411566181202588e+01 1.5553102848785564e+01 -2.4858069617422041e-02 +6781 2 0.0 1.2990953382722726e+01 1.6344155217590281e+01 6.7381464365125643e-01 +8635 2 0.0 1.6271737913552741e+01 1.7368232436211915e+01 8.6040546435047105e-01 +6783 1 0.0 1.2973881030068469e+01 1.7360351078139175e+01 8.8139196662996033e-01 +6776 1 0.0 1.5448222793955592e+01 1.6569233508878682e+01 4.1862804089567840e+00 +8637 1 0.0 1.5768341164996265e+01 1.7190941368934350e+01 1.6542173831156439e+00 +6775 2 0.0 1.5650991276196525e+01 1.5880928646243028e+01 3.4800759101710006e+00 +6782 1 0.0 1.2550075163076288e+01 1.6224446255749601e+01 -2.2015712398208662e-01 +6777 1 0.0 1.4758067044690250e+01 1.5476144000103394e+01 3.3156510469429650e+00 +1463 1 0.0 1.2352704009000721e+01 1.6380681515747614e+01 1.0027982982884057e+01 +1291 2 0.0 1.4900118943353361e+01 1.8206725433742591e+01 1.0327364929658021e+01 +6712 2 0.0 1.4595183036198019e+01 1.7765384134482108e+01 5.6196292906938181e+00 +1462 2 0.0 1.3225001905996530e+01 1.6324250922231723e+01 9.6403631494022886e+00 +6713 1 0.0 1.4813819790149237e+01 1.7943018063111438e+01 6.5656429185573746e+00 +1125 1 0.0 1.1158398244155761e+01 1.6893573812147793e+01 6.1321501381540182e+00 +1646 1 0.0 1.6059875247920740e+01 1.8109136464299286e+01 8.8714185769351399e+00 +1645 2 0.0 1.6481449250583967e+01 1.8034296507581818e+01 7.9467268821083579e+00 +1123 2 0.0 1.1776983717335728e+01 1.6799110872263402e+01 5.3997977802739330e+00 +1292 1 0.0 1.4096280912646250e+01 1.7632786697648140e+01 1.0139728996028095e+01 +1124 1 0.0 1.2603592093177312e+01 1.7169534116987975e+01 5.6848590468030746e+00 +1464 1 0.0 1.3288052824735393e+01 1.5674868514029317e+01 8.8809243570564327e+00 +6714 1 0.0 1.4272563507821708e+01 1.8619263244307408e+01 5.3175585197234394e+00 +4528 2 0.0 1.4949626008098065e+01 1.8651724543472941e+01 1.5722841535878924e+01 +6640 2 0.0 1.5309894818640103e+01 1.9011238287939950e+01 1.3006966118657049e+01 +3620 1 0.0 1.2002026819353020e+01 1.6522216576523245e+01 1.4372914175679478e+01 +733 2 0.0 1.3722877017523501e+01 1.6164104516345738e+01 1.4697387764690454e+01 +735 1 0.0 1.4161161556565812e+01 1.6166793591257179e+01 1.3794681070174118e+01 +734 1 0.0 1.3893187694157339e+01 1.7077094278596338e+01 1.5036745963676898e+01 +1293 1 0.0 1.5044240528913779e+01 1.8371492211255475e+01 1.1263656984063998e+01 +6641 1 0.0 1.5248830531430517e+01 1.8944846156662962e+01 1.3970153800348594e+01 +2400 1 0.0 1.6700249612701143e+01 1.6706439850349113e+01 1.3315412122103726e+01 +6300 1 0.0 1.3954231783113860e+01 1.5654974104243740e+01 1.1226762255240818e+01 +4530 1 0.0 1.5631995696858286e+01 1.8340664019708420e+01 1.6403468265413853e+01 +4529 1 0.0 1.4359304733397479e+01 1.9244196514438087e+01 1.6267569288604008e+01 +6112 2 0.0 1.4489622777049080e+01 1.7304451496735687e+01 1.9248665777222314e+01 +6113 1 0.0 1.5192867007465296e+01 1.6804430607588724e+01 1.8813839710383519e+01 +6769 2 0.0 1.2030750745743871e+01 1.6185468851785483e+01 1.9034592279060845e+01 +6138 1 0.0 1.5724853829570065e+01 1.9204622600755876e+01 2.1129288255841850e+01 +6137 1 0.0 1.4546364586832459e+01 1.8427514328007071e+01 2.1077805550275496e+01 +6114 1 0.0 1.3656112677801715e+01 1.6818185945416968e+01 1.9064339745056014e+01 +930 1 0.0 1.4173622330040546e+01 1.8958015137193023e+01 1.8522580997207374e+01 +5634 1 0.0 1.1425191405473281e+01 1.7060397380091111e+01 2.0946214011259428e+01 +6136 2 0.0 1.5149457544942909e+01 1.8766864604972341e+01 2.1733005430224132e+01 +6770 1 0.0 1.1399120251017019e+01 1.6322582218028302e+01 1.8325083645707739e+01 +4385 1 0.0 1.3472892773033657e+01 1.7047575971951055e+01 2.6363797308889282e+01 +5830 2 0.0 1.5413562886139085e+01 1.6775203335173305e+01 2.4283445632378324e+01 +5832 1 0.0 1.6220973916728187e+01 1.6463837236991768e+01 2.4697153498362873e+01 +4384 2 0.0 1.3913730499005400e+01 1.7929947127103826e+01 2.6173626137910482e+01 +7382 1 0.0 1.2085268456013214e+01 1.6342344324053126e+01 2.3299636608433421e+01 +4386 1 0.0 1.4471534258161171e+01 1.7771081002090828e+01 2.5404986713540904e+01 +5831 1 0.0 1.5590244552879085e+01 1.7203284775855217e+01 2.3428276616275991e+01 +7383 1 0.0 1.3553253248432025e+01 1.6248077257091925e+01 2.4016907128209912e+01 +7381 2 0.0 1.2667204243795327e+01 1.5814112757345132e+01 2.3903752195600880e+01 +5859 1 0.0 1.5326753524451611e+01 1.8302647818288172e+01 2.7533371999900577e+01 +6445 2 0.0 1.2790703277830961e+01 1.5674626252027174e+01 2.7055501470791739e+01 +799 2 0.0 1.2920483114432848e+01 1.7442985629032822e+01 3.2038433774018060e+01 +2939 1 0.0 1.6517562218359796e+01 1.6538725748874263e+01 2.8518877013201845e+01 +6357 1 0.0 1.4696210792301397e+01 1.8771759772503053e+01 2.9482648469125582e+01 +5857 2 0.0 1.5829514790154853e+01 1.8153854862862790e+01 2.8376799325370222e+01 +6355 2 0.0 1.4083419023060083e+01 1.9055310739451532e+01 3.0194318558776754e+01 +801 1 0.0 1.3537392801926755e+01 1.7805741456845684e+01 3.1387347507936017e+01 +5858 1 0.0 1.6642451536898641e+01 1.8730789850219711e+01 2.8358752499694788e+01 +800 1 0.0 1.2200417417563834e+01 1.7064289783947409e+01 3.1529621152428639e+01 +7904 1 0.0 1.5619198712199303e+01 1.6483164890767473e+01 3.2899556606596875e+01 +1111 2 0.0 1.5509982346025613e+01 1.7717422590163114e+01 3.8518152815438327e+01 +1113 1 0.0 1.6017613995158289e+01 1.7750381479777186e+01 3.7689399399712002e+01 +1112 1 0.0 1.5176728390630931e+01 1.6810976738048655e+01 3.8377784681640634e+01 +6734 1 0.0 1.3055750639467018e+01 1.9313924628564745e+01 3.8602741727100508e+01 +284 1 0.0 1.3851734422829976e+01 1.7361947878680546e+01 3.4339602684199590e+01 +3450 1 0.0 1.1361411572024140e+01 1.5639553381321335e+01 3.8214448686682445e+01 +283 2 0.0 1.3728955674427031e+01 1.7446487745705099e+01 3.5272467328297893e+01 +285 1 0.0 1.2796889847520545e+01 1.7259413626773853e+01 3.5438907653272068e+01 +7903 2 0.0 1.6452798632832579e+01 1.6557157150709784e+01 3.3415229173230543e+01 +6735 1 0.0 1.4155659613726730e+01 1.8837193248233991e+01 3.7559881160633864e+01 +7273 2 0.0 1.1667845817406008e+01 1.5832962929270547e+01 4.2613715809453083e+01 +6041 1 0.0 1.3959254196631830e+01 1.8316702708827844e+01 4.2544294679382517e+01 +6040 2 0.0 1.4227792328118094e+01 1.9193393118626748e+01 4.2275651928803597e+01 +6042 1 0.0 1.3766667500331661e+01 1.9302617173697875e+01 4.1434555020778930e+01 +7275 1 0.0 1.1453997044149986e+01 1.6406744351610552e+01 4.1887529376467199e+01 +7469 1 0.0 1.1186811996537973e+01 1.8781243085410665e+01 4.0774476704590157e+01 +8457 1 0.0 1.6173432283793392e+01 1.9296237677898130e+01 4.2141282602658208e+01 +2833 2 0.0 1.3674756444022867e+01 2.2849090396102039e+01 4.5112403877640590e+00 +5141 1 0.0 1.4358704614455238e+01 2.1336132850332447e+01 3.9457924851920962e+00 +7865 1 0.0 1.2658538447752690e+01 1.9875807147676170e+01 1.3344702013892882e+00 +5142 1 0.0 1.5434574074530072e+01 2.0117166806607798e+01 3.5525271664002651e+00 +5140 2 0.0 1.4523490966210828e+01 2.0329059303263133e+01 3.7354111621991199e+00 +4563 1 0.0 1.3914095902487459e+01 2.0730700213817769e+01 2.2591340774990176e-01 +4326 1 0.0 1.4455693892399038e+01 2.3215675791039622e+01 7.5885533583714282e-01 +7866 1 0.0 1.3932263443588466e+01 1.9794198141476770e+01 2.1814308527238868e+00 +7864 2 0.0 1.3533615355336808e+01 1.9531998367234436e+01 1.3340507682875544e+00 +2909 1 0.0 1.3472945308157936e+01 2.1577566928388940e+01 7.5502154204291427e+00 +2908 2 0.0 1.3445529049234111e+01 2.2488485499248856e+01 7.2556409619152697e+00 +2910 1 0.0 1.2791510080866876e+01 2.2927497209211555e+01 7.8739775031026831e+00 +2834 1 0.0 1.3754541704978211e+01 2.2974033996804756e+01 5.4725005895832997e+00 +1836 1 0.0 1.1372096381051888e+01 2.3174142200301379e+01 9.5564802981235921e+00 +3263 1 0.0 1.3054440173402412e+01 1.9430639956426418e+01 8.1751067231131902e+00 +6829 2 0.0 1.6196761066013824e+01 2.3296505093322491e+01 7.2637327559613940e+00 +6830 1 0.0 1.6365867658918489e+01 2.2292545478832636e+01 7.3153838590698470e+00 +3262 2 0.0 1.3878903923201548e+01 1.9931970959562218e+01 8.0955740525666489e+00 +3264 1 0.0 1.4392288991377502e+01 1.9491774333438681e+01 8.7974068618474508e+00 +1770 1 0.0 1.1247299226792141e+01 2.0950591103240011e+01 5.9935028405138793e+00 +6831 1 0.0 1.5218376466462864e+01 2.3208080972875546e+01 7.4104822388653071e+00 +478 2 0.0 1.2051656749793203e+01 2.1545820467697386e+01 1.5892904408487311e+01 +1938 1 0.0 1.2427375863405111e+01 2.2061565450039222e+01 1.2238623127370836e+01 +6642 1 0.0 1.5944202246476376e+01 1.9811848480880080e+01 1.2992294199387256e+01 +5622 1 0.0 1.2603602744182096e+01 2.0956591862695298e+01 1.4132488179032491e+01 +5621 1 0.0 1.3669511654914229e+01 2.0424578773341700e+01 1.3246081419156164e+01 +1636 2 0.0 1.4543649304736908e+01 2.3056252793848252e+01 1.6345799647843233e+01 +479 1 0.0 1.1230565797770453e+01 2.2087422882892977e+01 1.5785077178979119e+01 +5620 2 0.0 1.2726786754904868e+01 2.0679287854343947e+01 1.3214377396378119e+01 +1936 2 0.0 1.2160065134821522e+01 2.2848201972157071e+01 1.1669842109713134e+01 +105 1 0.0 1.1652798256069493e+01 1.9646930604102351e+01 1.1145221627513626e+01 +1638 1 0.0 1.3734049525197046e+01 2.2611442724904023e+01 1.6050462421960408e+01 +6530 1 0.0 1.6665182970746315e+01 2.2490910169856651e+01 1.3105405403750854e+01 +3958 2 0.0 1.1473020000766095e+01 2.1080662726913918e+01 1.8651071324411202e+01 +5386 2 0.0 1.5534949151455542e+01 2.1650337619602400e+01 1.9801293875885598e+01 +5388 1 0.0 1.5203673768415154e+01 2.2340206848958051e+01 2.0341230515030830e+01 +3959 1 0.0 1.1469214120478672e+01 2.1727202007963232e+01 1.9391109085434710e+01 +5387 1 0.0 1.6453207747346539e+01 2.1984343862946062e+01 1.9491114198305986e+01 +928 2 0.0 1.3941817707389824e+01 1.9846152662337850e+01 1.8131213369227936e+01 +929 1 0.0 1.4740775377733158e+01 2.0381572684091193e+01 1.8246381730595097e+01 +3960 1 0.0 1.2316262510440145e+01 2.0674631536681723e+01 1.8596184364863216e+01 +480 1 0.0 1.1917899214206576e+01 2.1082081394174242e+01 1.6725492297799693e+01 +3601 2 0.0 1.3598196857321719e+01 2.0910852787260197e+01 2.5876378290885444e+01 +2556 1 0.0 1.3581520300434693e+01 2.2022701328041265e+01 2.7057174505612185e+01 +2178 1 0.0 1.3557637013698557e+01 2.0393676729859529e+01 2.2771034754010039e+01 +3603 1 0.0 1.3393873795538548e+01 2.1074981910492156e+01 2.4935707886348638e+01 +8620 2 0.0 1.6579666896913725e+01 2.1153616451655878e+01 2.6345183788697121e+01 +2176 2 0.0 1.3159964105440430e+01 2.1127483581156152e+01 2.3265660258412478e+01 +8621 1 0.0 1.5712736346233815e+01 2.0837986170342926e+01 2.6018397494231053e+01 +2177 1 0.0 1.2211056757346451e+01 2.0998821802397131e+01 2.3218134175363950e+01 +3602 1 0.0 1.3091463432712199e+01 2.0133849675609742e+01 2.6185121921412811e+01 +5800 2 0.0 1.5575627547739442e+01 2.1947714564395184e+01 2.9213963082327378e+01 +2554 2 0.0 1.3358905345173827e+01 2.2609105974732771e+01 2.7889367669021915e+01 +5802 1 0.0 1.4739994015029895e+01 2.2279761613796371e+01 2.8831485015356765e+01 +2169 1 0.0 1.5306558742441469e+01 2.0175519592022489e+01 3.1283608565221552e+01 +4399 2 0.0 1.1726611716858125e+01 2.3309400871714942e+01 3.0185676033117179e+01 +2167 2 0.0 1.5872191963333428e+01 2.0711813692194333e+01 3.1880679035194245e+01 +2168 1 0.0 1.6115040413809332e+01 2.1470277885485579e+01 3.1291698801155952e+01 +5801 1 0.0 1.6000244163826054e+01 2.1484051942080598e+01 2.8438447629927381e+01 +4400 1 0.0 1.2334155433286639e+01 2.2987779263588838e+01 2.9479574161717178e+01 +4401 1 0.0 1.1440008849489283e+01 2.2433108545830098e+01 3.0558189599290053e+01 +7474 2 0.0 1.2033883307471051e+01 2.0574984806426244e+01 2.9102221913587648e+01 +7476 1 0.0 1.2320693443673465e+01 2.1065917232653913e+01 2.8293930589709412e+01 +6356 1 0.0 1.3443974289740261e+01 1.9735220686514975e+01 2.9864332171582518e+01 +7475 1 0.0 1.1189406737412909e+01 2.0191207914937351e+01 2.8892205697177829e+01 +3146 1 0.0 1.5626953266036390e+01 2.1600730874655337e+01 3.6592046264608442e+01 +6898 2 0.0 1.3796622836028972e+01 2.2376148772007632e+01 3.3989207020834328e+01 +6728 1 0.0 1.2065629373812019e+01 2.2264939726039600e+01 3.4237743923981895e+01 +6504 1 0.0 1.2015348017658900e+01 1.9638757542330264e+01 3.6402550347275778e+01 +3147 1 0.0 1.4170911999990148e+01 2.1282578342502678e+01 3.6909979510842433e+01 +6733 2 0.0 1.3556196437129726e+01 1.9579030734637531e+01 3.7766335755947409e+01 +6900 1 0.0 1.4319687176210756e+01 2.1811807028775245e+01 3.3432907472796430e+01 +6727 2 0.0 1.1086399031954418e+01 2.2048690534706171e+01 3.4189830932217859e+01 +6899 1 0.0 1.4217389226026020e+01 2.2255371051821324e+01 3.4866886865063250e+01 +3145 2 0.0 1.4706450638806402e+01 2.1977542620907311e+01 3.6514269610843485e+01 +6846 1 0.0 1.6457788396402165e+01 2.0662594802870174e+01 3.3734865514908819e+01 +6502 2 0.0 1.1137332324856958e+01 1.9935076739594852e+01 3.6023652532215422e+01 +6503 1 0.0 1.1231547070909855e+01 2.0809102750432842e+01 3.5500443552687472e+01 +4874 1 0.0 1.1653189632638854e+01 2.0931654776916201e+01 3.9770412423349967e+01 +5247 1 0.0 1.5776310486161584e+01 2.2432873221575658e+01 4.1237987374277765e+01 +4873 2 0.0 1.2065033766249936e+01 2.0196253332112612e+01 4.0281959478314491e+01 +4875 1 0.0 1.2008950101178302e+01 2.0532649444207074e+01 4.1214610778631112e+01 +5245 2 0.0 1.4860069719067623e+01 2.2701211166464034e+01 4.1479662068596738e+01 +4562 1 0.0 1.4224755523393663e+01 2.1270859773895552e+01 4.3454442505577859e+01 +8242 2 0.0 1.1501385617439846e+01 2.2960350085210990e+01 4.3714072480365985e+01 +4561 2 0.0 1.3864223765938689e+01 2.1540708129639114e+01 4.4327798596738504e+01 +6648 1 0.0 1.1400872690514580e+01 2.3133820565191872e+01 3.9408912129349588e+01 +8244 1 0.0 1.2361975179893582e+01 2.2578911571443253e+01 4.4075314711875961e+01 +5808 1 0.0 1.1681129721065204e+01 2.5678898242462889e+01 1.4719255112817091e+00 +4324 2 0.0 1.5106989154243051e+01 2.3963186633729574e+01 9.0440260555228869e-01 +5807 1 0.0 1.1252511522929675e+01 2.6726245729399938e+01 5.3456107254913099e-01 +6882 1 0.0 1.4080012576384719e+01 2.6294540528255361e+01 3.1218166459544392e+00 +6881 1 0.0 1.5362001273477450e+01 2.5589188119304282e+01 3.6308685350013383e+00 +5806 2 0.0 1.1286306730792145e+01 2.5762705771262137e+01 5.8503057300285721e-01 +6880 2 0.0 1.4499664172834805e+01 2.5429909242637390e+01 3.1951312712858666e+00 +2835 1 0.0 1.3753947665154943e+01 2.3733058849315853e+01 4.0163902521070858e+00 +4325 1 0.0 1.4885104304925155e+01 2.4391391842008034e+01 1.7280935134616637e+00 +8060 1 0.0 1.6741524168153472e+01 2.3566172265647673e+01 5.4446152025979555e-01 +5025 1 0.0 1.5191309525617168e+01 2.6047555547275092e+01 7.1567451177253831e+00 +1834 2 0.0 1.1222254913950801e+01 2.3453843789136421e+01 8.6613102781947706e+00 +5023 2 0.0 1.5216402515501210e+01 2.6147755335287826e+01 8.1460698521797124e+00 +5024 1 0.0 1.4296412169738694e+01 2.6163268375466885e+01 8.5106533000529350e+00 +3117 1 0.0 1.2127137418606468e+01 2.5215979230851563e+01 8.8131900637390803e+00 +1405 2 0.0 1.1229109096840601e+01 2.4655672626917863e+01 6.0711983399391451e+00 +3115 2 0.0 1.2355725678354368e+01 2.6100360379698426e+01 8.6105836343456090e+00 +3116 1 0.0 1.1964493641806840e+01 2.6705158526265937e+01 9.2605970949485208e+00 +6863 1 0.0 1.6561632040865760e+01 2.4174662518729168e+01 5.8202759410682372e+00 +2292 1 0.0 1.2590461143831940e+01 2.6738651944896521e+01 6.9826118554585959e+00 +2291 1 0.0 1.2505665188304031e+01 2.6645059439930542e+01 5.5006651772289796e+00 +2290 2 0.0 1.2755041203251686e+01 2.7286267472932607e+01 6.1873471757421390e+00 +1173 1 0.0 1.6657229462874188e+01 2.5474335435020777e+01 1.0726712296124756e+01 +4219 2 0.0 1.1242553450461822e+01 2.6576677910135889e+01 1.3255973480587084e+01 +5163 1 0.0 1.4089511149010656e+01 2.4762201303152821e+01 1.3068809582519474e+01 +4221 1 0.0 1.2171215296379165e+01 2.6298518263724485e+01 1.3043313714737996e+01 +5162 1 0.0 1.4264768971323704e+01 2.5704450134265741e+01 1.1897803373485042e+01 +1937 1 0.0 1.2887875526273708e+01 2.3495785459480288e+01 1.1878803290980075e+01 +37 2 0.0 1.5491991480253285e+01 2.3965426252605877e+01 1.3854704178780024e+01 +5161 2 0.0 1.3543898566663715e+01 2.5274441192647448e+01 1.2397078628491299e+01 +39 1 0.0 1.6211839091835678e+01 2.4638493134962037e+01 1.3855123280663838e+01 +38 1 0.0 1.5511232512184405e+01 2.3578642304923790e+01 1.4776138642578028e+01 +1171 2 0.0 1.6388751989268581e+01 2.5983937756215024e+01 1.1517301453934252e+01 +1172 1 0.0 1.5959283894143443e+01 2.6775182230819354e+01 1.1136047964635797e+01 +3807 1 0.0 1.4917532653753357e+01 2.6957125194152653e+01 1.6161444375986765e+01 +1637 1 0.0 1.4295474149930607e+01 2.3932055687293968e+01 1.6615495688846142e+01 +5137 2 0.0 1.4178889669181583e+01 2.6973023100859983e+01 1.9472800514024897e+01 +4319 1 0.0 1.1303720207098950e+01 2.6328586203837460e+01 1.9948029413077414e+01 +3285 1 0.0 1.2797696340212756e+01 2.6601965296693304e+01 2.1450491374111110e+01 +3805 2 0.0 1.4977578984488510e+01 2.6060925229594137e+01 1.6648737929901923e+01 +3806 1 0.0 1.4516114324679055e+01 2.6255370739147295e+01 1.7472330273294290e+01 +8019 1 0.0 1.4873248985314191e+01 2.4586299188494426e+01 2.5822619930898629e+01 +3284 1 0.0 1.2320185395710753e+01 2.5927203487394422e+01 2.2820027948636735e+01 +3283 2 0.0 1.2278740329119522e+01 2.6735558932943317e+01 2.2301209435749680e+01 +2555 1 0.0 1.3411832178448794e+01 2.3539073009171389e+01 2.7525172550243703e+01 +6424 2 0.0 1.3701649245610792e+01 2.5561993149956969e+01 2.6846626240021752e+01 +6425 1 0.0 1.2835599693452163e+01 2.6067529781231734e+01 2.6894400166259359e+01 +8017 2 0.0 1.5717976139525732e+01 2.4425322733355397e+01 2.5326172254704616e+01 +7816 2 0.0 1.2118800562072833e+01 2.4166590954013472e+01 2.3250436229624754e+01 +7817 1 0.0 1.1453101536303631e+01 2.4178776137194017e+01 2.4028610904844548e+01 +8018 1 0.0 1.5572586165267113e+01 2.3588724269600220e+01 2.4727032492081488e+01 +7818 1 0.0 1.2769289578940297e+01 2.3473797810318207e+01 2.3378540508329241e+01 +8197 2 0.0 1.3048973576320584e+01 2.6619195813573874e+01 3.1726891621978307e+01 +1606 2 0.0 1.4861165567617327e+01 2.7210991022337534e+01 2.8777465739237638e+01 +8199 1 0.0 1.3473604608511302e+01 2.5866504957190184e+01 3.2165876371571997e+01 +8198 1 0.0 1.3580755382670572e+01 2.6794476607156231e+01 3.0920136330665979e+01 +1608 1 0.0 1.5715362589140927e+01 2.6754753530155579e+01 2.8714019397221371e+01 +1081 2 0.0 1.6488620184720119e+01 2.6858585685228622e+01 3.3122271491800760e+01 +6426 1 0.0 1.4158053469183040e+01 2.6013017483230740e+01 2.7606271735719073e+01 +3690 1 0.0 1.3578725100379140e+01 2.4018000319540125e+01 3.6874294737693461e+01 +6815 1 0.0 1.3723836021860311e+01 2.6784165698296032e+01 3.7791891584177577e+01 +3190 2 0.0 1.4278910222863615e+01 2.5243397292898599e+01 3.4109534116817784e+01 +3688 2 0.0 1.2883047635912458e+01 2.4732488184569487e+01 3.7110858836217787e+01 +3191 1 0.0 1.3388860876179727e+01 2.5043020425597728e+01 3.4456667541364112e+01 +3192 1 0.0 1.4474907863830589e+01 2.4340672476065766e+01 3.3838276653498298e+01 +3689 1 0.0 1.2307170846393687e+01 2.4404244547968286e+01 3.7843728749634366e+01 +1082 1 0.0 1.5874990676159783e+01 2.6293852769658205e+01 3.3576057558817965e+01 +1670 1 0.0 1.5813168827724418e+01 2.5989651597479288e+01 3.8717309655209121e+01 +7827 1 0.0 1.2221869065240465e+01 2.6774782851221499e+01 4.1447137814459595e+01 +1669 2 0.0 1.6698663434609330e+01 2.6360793808475368e+01 3.8776456965383304e+01 +1268 1 0.0 1.4347718991971975e+01 2.5522977474501786e+01 4.3000954453623550e+01 +7826 1 0.0 1.1419626662365957e+01 2.6176665348819014e+01 4.2570757541275739e+01 +7825 2 0.0 1.2201654398731360e+01 2.5973754966848549e+01 4.2048480395605196e+01 +1269 1 0.0 1.5239719610936383e+01 2.4645187106276605e+01 4.3995360572978072e+01 +446 1 0.0 1.2279555830434509e+01 2.4542268355312171e+01 4.0915137415050125e+01 +1267 2 0.0 1.5191018240933204e+01 2.5001251435849859e+01 4.3038492974539423e+01 +445 2 0.0 1.2600285106164193e+01 2.4028400615382800e+01 4.0121786758884596e+01 +5246 1 0.0 1.4995389209617512e+01 2.3426919961477626e+01 4.2091387626818005e+01 +8243 1 0.0 1.1480421355896137e+01 2.3931629317106289e+01 4.3810094875986778e+01 +447 1 0.0 1.3457887613131959e+01 2.3580545677146745e+01 4.0313150806677058e+01 +1315 2 0.0 1.5850126765785788e+01 2.8318476989780137e+01 4.1775454220488661e-01 +4980 1 0.0 1.3993524159778227e+01 2.8934339460124910e+01 3.6052073086606606e+00 +4978 2 0.0 1.4414246661084700e+01 2.8227682463620592e+01 3.1040208621001537e+00 +4979 1 0.0 1.5032249464027833e+01 2.8572106608688944e+01 2.4388454147843914e+00 +1317 1 0.0 1.6166511965248091e+01 2.7444593908414799e+01 7.4187116426628719e-01 +6291 1 0.0 1.6327681134669948e+01 3.1138354599977767e+01 2.9987286412873719e+00 +1333 2 0.0 1.1512382744635302e+01 2.8790074310416948e+01 9.2382146838670964e-01 +1335 1 0.0 1.1165025790571333e+01 2.9525556456745790e+01 3.2759004190426355e-01 +6289 2 0.0 1.6586270660930428e+01 3.0389898385661169e+01 3.5964983855550146e+00 +1334 1 0.0 1.2471005784719281e+01 2.8896561193184500e+01 1.1628211080272501e+00 +1316 1 0.0 1.5121659522286166e+01 2.8096768253917318e+01 -1.9924824743175112e-01 +7975 2 0.0 1.5351745762810221e+01 2.8279296820434585e+01 1.0652865143177225e+01 +7976 1 0.0 1.5044498160320320e+01 2.8670422763741076e+01 9.8149035432308054e+00 +6250 2 0.0 1.5422099682530440e+01 2.8559116555467313e+01 6.0901068894963677e+00 +162 1 0.0 1.4632504346144346e+01 2.9687124161796593e+01 7.3533279951411146e+00 +6251 1 0.0 1.4702298732363772e+01 2.7918027213950229e+01 6.0843984182428805e+00 +161 1 0.0 1.5217167903162418e+01 3.0717973669889574e+01 8.1800969553383389e+00 +160 2 0.0 1.4518726679928431e+01 3.0094548862288221e+01 8.1899721478747765e+00 +1734 1 0.0 1.2970169427704665e+01 3.0994517066156011e+01 9.1443944455217423e+00 +5888 1 0.0 1.1078199923059074e+01 2.8399479588870612e+01 5.6800113990528684e+00 +8380 2 0.0 1.1211187893226557e+01 2.7732855070628876e+01 1.0733345436428719e+01 +6252 1 0.0 1.5462721807750720e+01 2.9036775494185346e+01 5.2663425770737931e+00 +5652 1 0.0 1.1530520823521078e+01 3.0872072497251693e+01 1.1250865113840081e+01 +6786 1 0.0 1.2859678024741592e+01 2.9436825187394096e+01 1.2609251529155857e+01 +1976 1 0.0 1.1618582099244978e+01 2.7447703783488883e+01 1.5169013083019744e+01 +5077 2 0.0 1.4335614487403831e+01 2.8719828349951694e+01 1.6028783943365742e+01 +6784 2 0.0 1.3793994012123113e+01 2.9250706790110094e+01 1.2666058057046651e+01 +7716 1 0.0 1.6274069296824951e+01 3.0991977789969777e+01 1.2541140151879631e+01 +7714 2 0.0 1.5903421591692965e+01 3.0677147366727887e+01 1.3386908026796624e+01 +6785 1 0.0 1.4289913235363541e+01 3.0068058133507559e+01 1.2973087590397128e+01 +5078 1 0.0 1.4479579460022688e+01 2.8824714801413528e+01 1.5029739109447029e+01 +1977 1 0.0 1.2488415562384860e+01 2.8258586299885710e+01 1.6251441312154345e+01 +7977 1 0.0 1.4794898759961486e+01 2.8870235528979229e+01 1.1233983451880583e+01 +1975 2 0.0 1.1687359156476038e+01 2.7780552433383463e+01 1.6087630414780314e+01 +5138 1 0.0 1.5042738643777529e+01 2.7405046718884211e+01 1.9663672896980660e+01 +7584 1 0.0 1.2162453947952836e+01 2.9658611413928902e+01 1.9909829970576759e+01 +7582 2 0.0 1.2085572923452480e+01 2.8692332798150019e+01 1.9755354462109715e+01 +7583 1 0.0 1.1292910106620475e+01 2.8594012531870860e+01 1.9183706024072904e+01 +5139 1 0.0 1.3656971826622097e+01 2.7805210354145093e+01 1.9442942381373399e+01 +5079 1 0.0 1.4671490984017096e+01 2.9561342032470957e+01 1.6428520296602755e+01 +8619 1 0.0 1.3408228055857171e+01 2.8746293842182546e+01 2.4420131324502314e+01 +7409 1 0.0 1.1238154778097686e+01 2.9715487956329362e+01 2.3856666522060166e+01 +7410 1 0.0 1.1595700331017639e+01 3.0527699169533140e+01 2.5126842464394905e+01 +8543 1 0.0 1.5949882803060721e+01 3.0381808347294228e+01 2.6734073850953461e+01 +7482 1 0.0 1.5841461576126594e+01 2.7906823435186396e+01 2.2845083978832221e+01 +5645 1 0.0 1.5494409603105728e+01 2.8126083803397112e+01 2.5341540080264100e+01 +8617 2 0.0 1.3775725413080419e+01 2.7864716348719188e+01 2.4470029724837381e+01 +7408 2 0.0 1.1995292373353168e+01 2.9944986206156990e+01 2.4457765891729110e+01 +7480 2 0.0 1.6540619133164093e+01 2.8548003409447759e+01 2.2639282440270769e+01 +560 1 0.0 1.2022256854447361e+01 2.8244653374538707e+01 2.5892698659891039e+01 +5644 2 0.0 1.6037507508448066e+01 2.8501110384002601e+01 2.6098984519365473e+01 +8542 2 0.0 1.5611638451115324e+01 3.1015541029112327e+01 2.7432179814089057e+01 +6996 1 0.0 1.6431755971447913e+01 3.0481848106692052e+01 2.2960335102267543e+01 +561 1 0.0 1.1160014699853374e+01 2.8104693255783239e+01 2.7189724278849550e+01 +559 2 0.0 1.1609600995944673e+01 2.7551537643944631e+01 2.6508397345388051e+01 +8618 1 0.0 1.3496421887550010e+01 2.7470892032825240e+01 2.3641039221204551e+01 +1607 1 0.0 1.4851661933189620e+01 2.7671319559446165e+01 2.7934955064542923e+01 +640 2 0.0 1.3648827982112238e+01 3.0093360119309413e+01 3.0656679452243733e+01 +642 1 0.0 1.4452947181455226e+01 3.0101765542264658e+01 3.0084713187044077e+01 +641 1 0.0 1.3897892924665188e+01 3.0874613188946100e+01 3.1257850077405024e+01 +3357 1 0.0 1.1135782204554337e+01 2.7590185039032495e+01 3.1449209159072904e+01 +6816 1 0.0 1.4211081523841317e+01 2.8193393873036317e+01 3.8012845200404414e+01 +7965 1 0.0 1.6242227155552165e+01 2.8532654457974818e+01 3.3777757013442738e+01 +3646 2 0.0 1.3033598003470480e+01 2.8395224752644243e+01 3.4238230537805009e+01 +3077 1 0.0 1.1792410793700599e+01 2.7622211824130886e+01 3.5433569986004727e+01 +7389 1 0.0 1.5753895006502155e+01 2.9157365568720177e+01 3.6293980794094139e+01 +7388 1 0.0 1.6252442859123310e+01 2.8025362920212785e+01 3.7309759005942936e+01 +7387 2 0.0 1.5553807610168969e+01 2.8710242660913281e+01 3.7130668207577600e+01 +3647 1 0.0 1.3910391718739641e+01 2.8406214703748734e+01 3.4705629801179796e+01 +7963 2 0.0 1.5985726415130728e+01 2.9377326738427467e+01 3.4207264526945806e+01 +7964 1 0.0 1.5443052917230464e+01 2.9897470899798055e+01 3.3594729112858460e+01 +3525 1 0.0 1.4726219043524546e+01 3.1167646799480885e+01 3.7157492227240638e+01 +6814 2 0.0 1.3634020439487930e+01 2.7536326823965112e+01 3.8405284729287331e+01 +3648 1 0.0 1.3352407281891674e+01 2.7966970877678893e+01 3.3388245441913526e+01 +2826 1 0.0 1.2551803744169588e+01 2.8126460857108704e+01 3.9741974504160510e+01 +7393 2 0.0 1.5727169239001775e+01 3.0915153037094008e+01 4.0829686346845548e+01 +613 2 0.0 1.4186016342870916e+01 2.9011816084585558e+01 4.2259749848543137e+01 +614 1 0.0 1.5062988513213963e+01 2.9401729855032908e+01 4.1946321699014163e+01 +2825 1 0.0 1.2779178980879157e+01 2.8841479766481985e+01 4.1105705956799781e+01 +2824 2 0.0 1.2122609770784358e+01 2.8438267120529034e+01 4.0552847048126566e+01 +615 1 0.0 1.3786168347086335e+01 2.9791831988194044e+01 4.2753161447124810e+01 +7394 1 0.0 1.5150935106470572e+01 3.1072760266201023e+01 4.0080425956016512e+01 +4517 1 0.0 1.4827621102936803e+01 3.4291441280178965e+01 3.3266131680722895e+00 +3694 2 0.0 1.2939717824607010e+01 3.3051522331569011e+01 1.2416149045535880e+00 +3696 1 0.0 1.2889670064255053e+01 3.2435624881146353e+01 2.0254366375071382e+00 +8000 1 0.0 1.1898421812472284e+01 3.4628453761952514e+01 8.6055667749602138e-01 +3695 1 0.0 1.3707494398140566e+01 3.3636193232714149e+01 1.4641538831362646e+00 +4516 2 0.0 1.5092749286499229e+01 3.4594250098509747e+01 2.4813888850997174e+00 +6649 2 0.0 1.3351027023533788e+01 3.1288605015129281e+01 3.6380464470508462e+00 +6079 2 0.0 1.5091576617274645e+01 3.2878886118212307e+01 5.0510114028790660e+00 +1686 1 0.0 1.6626049547450879e+01 3.3340973952917963e+01 2.2772204509897804e+00 +6651 1 0.0 1.3975567449696250e+01 3.1809061623418614e+01 4.1350199921122144e+00 +6650 1 0.0 1.2601296292868543e+01 3.1310556687416195e+01 4.1639689812689937e+00 +869 1 0.0 1.3841868786646106e+01 3.4211710081562877e+01 7.7422777168109906e+00 +870 1 0.0 1.4576658865588302e+01 3.4132849198514030e+01 9.1578353705518953e+00 +3941 1 0.0 1.2823921132387188e+01 3.3124796006546084e+01 1.0661053567826819e+01 +868 2 0.0 1.4742298607777776e+01 3.4348561035204128e+01 8.2323181809104522e+00 +5351 1 0.0 1.1927385947814351e+01 3.3164824681119711e+01 6.4688344147868913e+00 +3940 2 0.0 1.3675206026768073e+01 3.3626006951639290e+01 1.0808743603346894e+01 +5352 1 0.0 1.1930492546586565e+01 3.4671991865489147e+01 6.2991678132350302e+00 +5350 2 0.0 1.2577340359841786e+01 3.3912417298153009e+01 6.4861385057813283e+00 +6081 1 0.0 1.4460734164434674e+01 3.3407292191943064e+01 5.6567012974632469e+00 +6080 1 0.0 1.5606710556680227e+01 3.2414492522303313e+01 5.7182736320016989e+00 +3294 1 0.0 1.5798507160610960e+01 3.2997938914353199e+01 8.0787371382254154e+00 +1732 2 0.0 1.2196775228948734e+01 3.1489261320490872e+01 9.5210126827652743e+00 +1733 1 0.0 1.1587750514950947e+01 3.1508271965110865e+01 8.7814662397471572e+00 +3292 2 0.0 1.6293134232384979e+01 3.2166168160315280e+01 7.9308061590907712e+00 +3826 2 0.0 1.6059728412346100e+01 3.3829217739843081e+01 1.5681775060490708e+01 +3828 1 0.0 1.6136943905946836e+01 3.4713279691025683e+01 1.6059573595426432e+01 +3827 1 0.0 1.6561228681631654e+01 3.3835496517034969e+01 1.4790914802703906e+01 +1345 2 0.0 1.4078998547175869e+01 3.2817490941841996e+01 1.3477190891899971e+01 +2040 1 0.0 1.1452062593104483e+01 3.4588851499476313e+01 1.4472849885396123e+01 +1346 1 0.0 1.4044735625785284e+01 3.3434523521335542e+01 1.2734942893559262e+01 +2039 1 0.0 1.1195055368027631e+01 3.3254083218123931e+01 1.3829075103869947e+01 +7715 1 0.0 1.5509072237293001e+01 3.1499174971267870e+01 1.3769189200467441e+01 +1347 1 0.0 1.4295596375807310e+01 3.3409044017099333e+01 1.4248285914175337e+01 +8314 2 0.0 1.1619775702510266e+01 3.1418325187957691e+01 1.6025516639204568e+01 +3867 1 0.0 1.3544552924452743e+01 3.1527686310314483e+01 1.6256779978832270e+01 +3866 1 0.0 1.4948758984567590e+01 3.2185282644346593e+01 1.6203146458726302e+01 +8315 1 0.0 1.1164310649350634e+01 3.2273452643418544e+01 1.6327715668096438e+01 +3942 1 0.0 1.3318484426125242e+01 3.4589546005116354e+01 1.0964520587125918e+01 +2374 2 0.0 1.1624907001212064e+01 3.2293425970793763e+01 2.0444850676873848e+01 +2375 1 0.0 1.1135157602975571e+01 3.3132741637944960e+01 2.0406365509525060e+01 +7672 2 0.0 1.3598965431054410e+01 3.3056369499633519e+01 1.8762899465829868e+01 +2376 1 0.0 1.2426426386877203e+01 3.2488718499810780e+01 1.9883897681359961e+01 +2406 1 0.0 1.2422955926631099e+01 3.4209736282610400e+01 1.7820021334718600e+01 +7673 1 0.0 1.4086628028989555e+01 3.2281948552517164e+01 1.8354732816751635e+01 +6180 1 0.0 1.5930809624500672e+01 3.4323971513759297e+01 2.0231192754418064e+01 +6178 2 0.0 1.5959734489149596e+01 3.4271542859326956e+01 1.9267799851420929e+01 +7674 1 0.0 1.4307861467073780e+01 3.3731888923842220e+01 1.9084264947580220e+01 +3865 2 0.0 1.4461249506741160e+01 3.1407543494969957e+01 1.6581866662495269e+01 +2404 2 0.0 1.1920347941732270e+01 3.4970171488340895e+01 1.7464785907082053e+01 +6179 1 0.0 1.6309591053098863e+01 3.5175781436750022e+01 1.9000265393777500e+01 +8544 1 0.0 1.4777788930376701e+01 3.1362187065375871e+01 2.6984690199910450e+01 +583 2 0.0 1.3252256248828244e+01 3.2021493135224702e+01 2.2895434699631380e+01 +2640 1 0.0 1.3268828335975011e+01 3.4646651794004953e+01 2.6092720526080907e+01 +6833 1 0.0 1.1778147120344100e+01 3.4877758448550679e+01 2.2710816913319608e+01 +2110 2 0.0 1.3703052528645239e+01 3.2804165765739988e+01 2.5855778340317205e+01 +1027 2 0.0 1.1163473736247306e+01 3.1991164313727005e+01 2.6168360587851328e+01 +2111 1 0.0 1.2797492622363063e+01 3.2482408800224512e+01 2.6025142696234145e+01 +4967 1 0.0 1.4575239610893528e+01 3.3579893912270222e+01 2.2477506739739315e+01 +2112 1 0.0 1.3849986029614582e+01 3.3032780174305898e+01 2.4894932529862324e+01 +4968 1 0.0 1.4311746446014139e+01 3.5049909386766643e+01 2.2389244623826990e+01 +4966 2 0.0 1.4976959893697170e+01 3.4416901745317716e+01 2.2176624764927510e+01 +6994 2 0.0 1.6131741099131087e+01 3.1401708532609497e+01 2.2867840717027221e+01 +6995 1 0.0 1.5167287663122950e+01 3.1300407723973855e+01 2.2862941196267531e+01 +1029 1 0.0 1.1168164101240643e+01 3.2048314870721953e+01 2.7131272889919710e+01 +584 1 0.0 1.2702543804010334e+01 3.1457493081427252e+01 2.3553302128467159e+01 +8525 1 0.0 1.6679613929254902e+01 3.4490868414382135e+01 2.7362528524416398e+01 +585 1 0.0 1.2594433765128690e+01 3.2323588596213050e+01 2.2212643336758024e+01 +5076 1 0.0 1.3491692748820311e+01 3.3376594467087408e+01 2.9104382134725693e+01 +3634 2 0.0 1.1377730949602093e+01 3.1636752743220104e+01 2.9244924365901383e+01 +268 2 0.0 1.5022271718043061e+01 3.2484504169258045e+01 3.2100747095129520e+01 +5074 2 0.0 1.4205873195318500e+01 3.3828270817197215e+01 2.9578875682276202e+01 +270 1 0.0 1.4497304731438581e+01 3.2913980127124091e+01 3.1361075660372652e+01 +5075 1 0.0 1.4915791075289027e+01 3.3897166636258198e+01 2.8900708983061591e+01 +269 1 0.0 1.5903523504736476e+01 3.2569102758363996e+01 3.1811493190538602e+01 +8524 2 0.0 1.6051056207500856e+01 3.5018224381704975e+01 2.7948442556372608e+01 +3635 1 0.0 1.2251154347699112e+01 3.1307612662500230e+01 2.9669123678970202e+01 +6512 1 0.0 1.5022796227775556e+01 3.3849042511281198e+01 3.4981365156040980e+01 +6513 1 0.0 1.5871138471594620e+01 3.4846137367407501e+01 3.5974224326356961e+01 +6511 2 0.0 1.5930967753181989e+01 3.4054884054718400e+01 3.5405097312912730e+01 +2313 1 0.0 1.2325272392902921e+01 3.4723387711302230e+01 3.7355587981753146e+01 +3524 1 0.0 1.5112277185340998e+01 3.2525494740881221e+01 3.7253535595065230e+01 +6976 2 0.0 1.3618357687648770e+01 3.3402350927181992e+01 3.4302585576495076e+01 +6977 1 0.0 1.3060919496638114e+01 3.4160045196368202e+01 3.3949231431455928e+01 +3523 2 0.0 1.4365697441020268e+01 3.1999210020875672e+01 3.7515118442652721e+01 +2312 1 0.0 1.2528678105026604e+01 3.3242481309741805e+01 3.6984979190600910e+01 +2311 2 0.0 1.1820688789451447e+01 3.3818030123430795e+01 3.7247060331783288e+01 +2264 1 0.0 1.1509561938701260e+01 3.2094963369518879e+01 3.4287360077421454e+01 +6978 1 0.0 1.4035099025616972e+01 3.2942309856291971e+01 3.3504186256942702e+01 +855 1 0.0 1.2314030751478763e+01 3.2738185645800975e+01 3.9517024634031458e+01 +7914 1 0.0 1.1585817043566889e+01 3.5087570353816290e+01 4.3289497366738686e+01 +853 2 0.0 1.2919576323418971e+01 3.2747422076918667e+01 4.0302452671419985e+01 +4110 1 0.0 1.1272377887960481e+01 3.1513720116152260e+01 4.3695485470292127e+01 +7912 2 0.0 1.1447910357018928e+01 3.4851225031138014e+01 4.2391762461740669e+01 +8222 1 0.0 1.3781971067833561e+01 3.2205957013704058e+01 4.2742468262738228e+01 +854 1 0.0 1.2479116656027758e+01 3.3042937544005760e+01 4.1161925807827075e+01 +8221 2 0.0 1.3210936572097268e+01 3.1695631094211627e+01 4.3395990204451110e+01 +3225 1 0.0 1.5527906940375683e+01 3.3980486431375596e+01 4.2749761878369625e+01 +3288 1 0.0 1.3679487455978540e+01 3.4731568129114727e+01 4.0220606082937479e+01 +3223 2 0.0 1.5952481240012581e+01 3.3140524185565056e+01 4.2389809706426462e+01 +7395 1 0.0 1.5735621782038304e+01 3.1794032449169784e+01 4.1276988722163921e+01 +3224 1 0.0 1.6604677349421319e+01 3.2924326989111023e+01 4.3090634771127014e+01 +8223 1 0.0 1.3206161156093994e+01 3.2063026562682197e+01 4.4329500158345098e+01 +6852 1 0.0 1.1401764807507927e+01 3.8648764872447757e+01 9.8999356746035572e-01 +6850 2 0.0 1.1372762753089626e+01 3.8108891096882303e+01 1.7766222339079261e+00 +4518 1 0.0 1.5573399843717567e+01 3.5476594538080498e+01 2.5626655756742402e+00 +8001 1 0.0 1.1933213427543778e+01 3.6185719693126423e+01 1.1847826353693378e+00 +6851 1 0.0 1.1854571984452040e+01 3.8662588887447221e+01 2.4108835607966230e+00 +4359 1 0.0 1.6132624396279127e+01 3.7995934642942615e+01 2.3377462014417083e+00 +4357 2 0.0 1.6543932071103132e+01 3.7064964939902453e+01 2.3006812551496827e+00 +7999 2 0.0 1.1461237402886105e+01 3.5522625021713559e+01 6.7652974513679465e-01 +1032 1 0.0 1.4651801846287329e+01 3.9110355367005120e+01 8.6419595886846978e-01 +4358 1 0.0 1.6724114774800722e+01 3.6896963660930453e+01 1.3782252227711158e+00 +5496 1 0.0 1.4856059400645169e+01 3.8040007234067048e+01 6.2392061568391428e+00 +2072 1 0.0 1.2988408239195122e+01 3.7712430925334637e+01 7.9351006884267985e+00 +3818 1 0.0 1.5766204591190515e+01 3.5736882689083984e+01 7.2246214968348097e+00 +2071 2 0.0 1.2351318676744473e+01 3.7154129024660627e+01 8.4159328152033765e+00 +4014 1 0.0 1.1146292712484803e+01 3.5882451135473893e+01 1.0612480401528893e+01 +2073 1 0.0 1.2852246651325403e+01 3.6966748366628892e+01 9.2436422907026792e+00 +3817 2 0.0 1.6136990645390817e+01 3.6618842251480935e+01 7.1013844583562822e+00 +5494 2 0.0 1.3979811159096176e+01 3.8484139703546646e+01 6.2331403528271059e+00 +4611 1 0.0 1.6596754794910130e+01 3.8461576550045137e+01 9.4176917925531445e+00 +333 1 0.0 1.6542490010758975e+01 3.6688746631318963e+01 1.0794728908113493e+01 +4133 1 0.0 1.1107022484459492e+01 3.6381891795617300e+01 5.9018946764441989e+00 +6522 1 0.0 1.5572281929783728e+01 3.8047052392691043e+01 1.6046595819228482e+01 +6520 2 0.0 1.5469821628687773e+01 3.7062965721210524e+01 1.5912015583551273e+01 +5672 1 0.0 1.5489407908375110e+01 3.8843256285090696e+01 1.2498296838203897e+01 +5106 1 0.0 1.3898840967055218e+01 3.6452870709068691e+01 1.5025259729486502e+01 +5671 2 0.0 1.4567953202458288e+01 3.8620749401926055e+01 1.2213233693702163e+01 +5104 2 0.0 1.3001370788461950e+01 3.6081246396031773e+01 1.4915620214935061e+01 +332 1 0.0 1.5486041698285351e+01 3.7008022494398006e+01 1.1847065174317722e+01 +4013 1 0.0 1.1632097798742388e+01 3.5926382149518737e+01 1.2037237737795270e+01 +331 2 0.0 1.6202105054290193e+01 3.6383065479900822e+01 1.1647162131147208e+01 +8276 1 0.0 1.1583805975920788e+01 3.8232206182378611e+01 1.1494145713824697e+01 +5105 1 0.0 1.2318323095970985e+01 3.6827647728096828e+01 1.4729889442443511e+01 +4012 2 0.0 1.1989469895020727e+01 3.6060511460627851e+01 1.1151348886840585e+01 +5673 1 0.0 1.4047008750652456e+01 3.8695040931056404e+01 1.3049811474425287e+01 +5631 1 0.0 1.2200980378788948e+01 3.8836210794056967e+01 1.4757100691766066e+01 +6521 1 0.0 1.5657634177856821e+01 3.6709002819539329e+01 1.6819272779410980e+01 +4934 1 0.0 1.5620426107920322e+01 3.7576045758264918e+01 1.8799327838842103e+01 +2405 1 0.0 1.2424705304859820e+01 3.5380218715572319e+01 1.6771240790880576e+01 +4186 2 0.0 1.2970841339574946e+01 3.7886842896422507e+01 2.1339592176442622e+01 +5750 1 0.0 1.3690571194683088e+01 3.8557045713929469e+01 1.9997398715769030e+01 +4188 1 0.0 1.2366679344535006e+01 3.8590429709164013e+01 2.1635298445878519e+01 +4933 2 0.0 1.6256459610822667e+01 3.6844197759026542e+01 1.8469826080619697e+01 +5749 2 0.0 1.4492668550582151e+01 3.8874387531182443e+01 1.9458685255197135e+01 +4187 1 0.0 1.2671119041897363e+01 3.7043002098318105e+01 2.1731633768937513e+01 +6834 1 0.0 1.2059146351683752e+01 3.5528886096757596e+01 2.4097170968479993e+01 +5879 1 0.0 1.1858002841314507e+01 3.6514760692254505e+01 2.6841174163098778e+01 +8526 1 0.0 1.5789313489225361e+01 3.5777931837324260e+01 2.7438069652516393e+01 +2638 2 0.0 1.2988835474896348e+01 3.5576188460810052e+01 2.5853348022607616e+01 +4468 2 0.0 1.5249661811416512e+01 3.7108375038305596e+01 2.5963579329399661e+01 +2441 1 0.0 1.6157940075837320e+01 3.8050746432524399e+01 2.2628988821042533e+01 +6832 2 0.0 1.2310046458016648e+01 3.5537538667836110e+01 2.3121238133727644e+01 +4469 1 0.0 1.5821349635151840e+01 3.6720975528684974e+01 2.5301403019329694e+01 +2639 1 0.0 1.3790657833880529e+01 3.6144108588950161e+01 2.5920225768687644e+01 +2442 1 0.0 1.4859251041949728e+01 3.8515157811647043e+01 2.2079727271985973e+01 +4470 1 0.0 1.5205512588560113e+01 3.8014935698734270e+01 2.5621882450958729e+01 +2440 2 0.0 1.5715307903898903e+01 3.8831989297900442e+01 2.2272065824439146e+01 +2967 1 0.0 1.3685566322181057e+01 3.6913575753693259e+01 2.9874450710821577e+01 +6198 1 0.0 1.5197813053978592e+01 3.8524628739580862e+01 2.9240459727634217e+01 +6196 2 0.0 1.4431595786818468e+01 3.8368067289154631e+01 2.8681715660867319e+01 +6197 1 0.0 1.4859473516474480e+01 3.8037625206468412e+01 2.7865151936709175e+01 +2966 1 0.0 1.3591642319172760e+01 3.5369190587138512e+01 3.0217302949197045e+01 +279 1 0.0 1.5370709364866853e+01 3.8067647530526891e+01 3.2019143332755803e+01 +2965 2 0.0 1.3364271349207931e+01 3.6242414390769973e+01 3.0583841250857354e+01 +6240 1 0.0 1.3009897159075679e+01 3.6078284897559222e+01 3.2526029633318757e+01 +277 2 0.0 1.5694551526156179e+01 3.8581715013274000e+01 3.1260247290726529e+01 +3926 1 0.0 1.1392353636447373e+01 3.6458219281095118e+01 3.0111844429711926e+01 +4595 1 0.0 1.6109716460775815e+01 3.5868015136910699e+01 3.2916878978468119e+01 +1295 1 0.0 1.4694232880497568e+01 3.7392196002759768e+01 3.5022568160232737e+01 +5874 1 0.0 1.4180913119302717e+01 3.8743826568786218e+01 3.8010798831829149e+01 +6238 2 0.0 1.2705687036232082e+01 3.5727790729078961e+01 3.3381121753545585e+01 +1296 1 0.0 1.3628876497891234e+01 3.7114595285497529e+01 3.6122208317307212e+01 +500 1 0.0 1.2263951653287686e+01 3.6615088099247629e+01 3.7950976416046643e+01 +1294 2 0.0 1.3814468083822590e+01 3.7651390742235030e+01 3.5350824776769585e+01 +4596 1 0.0 1.6648685846835697e+01 3.7228250275521781e+01 3.3453861423392681e+01 +499 2 0.0 1.3080189670650418e+01 3.6218876256393209e+01 3.7691450702250862e+01 +501 1 0.0 1.3435910476371919e+01 3.5931567360831366e+01 3.8581710392103247e+01 +6324 1 0.0 1.6247727554712853e+01 3.5884347062720032e+01 3.8444583861729996e+01 +6239 1 0.0 1.2812677182551498e+01 3.6468813196382634e+01 3.3970524620052956e+01 +6322 2 0.0 1.6518544506747361e+01 3.5959170260889877e+01 3.7497659948813947e+01 +4594 2 0.0 1.5829138664781262e+01 3.6676390490249076e+01 3.3344902401781653e+01 +145 2 0.0 1.1125560733202031e+01 3.8146330890166233e+01 3.8440407133477223e+01 +2498 1 0.0 1.3042575496925954e+01 3.9054678847764364e+01 3.4553225846765571e+01 +2949 1 0.0 1.3485965210101288e+01 3.8574837732399523e+01 4.3526172634856636e+01 +3286 2 0.0 1.4337865669153810e+01 3.5411133663022056e+01 4.0021224521937839e+01 +3095 1 0.0 1.5161557943041252e+01 3.8450592451028662e+01 4.0526780457206954e+01 +3072 1 0.0 1.4455625559927903e+01 3.5841419605183837e+01 4.4123072162705242e+01 +2948 1 0.0 1.5074676333746137e+01 3.8243922884177145e+01 4.3345390336949748e+01 +2947 2 0.0 1.4329704573561807e+01 3.8439299658954859e+01 4.3990215475668776e+01 +3287 1 0.0 1.4097834945092616e+01 3.6127796816345104e+01 4.0589133694078683e+01 +3094 2 0.0 1.5296809648682615e+01 3.7984298720729058e+01 4.1383276704260965e+01 +3096 1 0.0 1.5842855172438679e+01 3.7178139475576131e+01 4.1237254051087305e+01 +3071 1 0.0 1.5913071992597757e+01 3.5920822077621303e+01 4.3583563960774185e+01 +3070 2 0.0 1.5073902332022449e+01 3.5394348924595931e+01 4.3452725699014422e+01 +5416 2 0.0 1.3076523424739602e+01 4.2377111717388289e+01 3.3136245790043675e+00 +1031 1 0.0 1.4288635878319267e+01 3.9488900331556799e+01 2.3738157882089581e+00 +3526 2 0.0 1.3093337910096182e+01 4.1266464762272783e+01 7.5733829504960148e-01 +7070 1 0.0 1.2502382929153692e+01 4.2842315667018397e+01 4.9321133770575329e+00 +3527 1 0.0 1.2527993670392869e+01 4.0693335660660971e+01 2.3723925004604007e-01 +2727 1 0.0 1.2797310267173666e+01 4.0682250928340366e+01 3.4086027986728533e+00 +1030 2 0.0 1.5024508682856014e+01 3.9367339413981654e+01 1.7401278056508325e+00 +3528 1 0.0 1.4018411604336260e+01 4.1089332659794515e+01 3.3543400017190661e-01 +5417 1 0.0 1.2333544130054923e+01 4.2801487077976191e+01 2.8060155119579622e+00 +5418 1 0.0 1.3863119426455171e+01 4.2871076368450886e+01 2.9614068314850877e+00 +2725 2 0.0 1.2693239420597381e+01 3.9711243274950789e+01 3.6693047974978019e+00 +3492 1 0.0 1.3068781368973987e+01 4.2677506436769740e+01 -1.7189807385302730e-01 +2726 1 0.0 1.3218446135016725e+01 3.9638615470125409e+01 4.4979268914287367e+00 +7972 2 0.0 1.5013148204899668e+01 4.1634956817811165e+01 6.7073370821719420e+00 +7973 1 0.0 1.5231522477552941e+01 4.2407366676354727e+01 6.1533160193241105e+00 +7071 1 0.0 1.2072161401256283e+01 4.2667488593786935e+01 6.4414789539190691e+00 +7681 2 0.0 1.2429461162973144e+01 4.1404129995615804e+01 8.0769313095702042e+00 +7974 1 0.0 1.4137767210197962e+01 4.1856336299719246e+01 6.9951603158589428e+00 +4247 1 0.0 1.6253112267985902e+01 4.1144785664352455e+01 7.9182924163280148e+00 +7682 1 0.0 1.2486202933634273e+01 4.1608542753647029e+01 9.0248505769740888e+00 +7683 1 0.0 1.1663052676198101e+01 4.0780170063662851e+01 7.9069767934752413e+00 +5495 1 0.0 1.4127423928473400e+01 3.9314251036860647e+01 6.7267051532165061e+00 +6661 2 0.0 1.2817576569047517e+01 4.1735697242853867e+01 1.0861301294227601e+01 +2849 1 0.0 1.4820288776340218e+01 3.9765714558165804e+01 1.5845985780357470e+01 +5944 2 0.0 1.1134908196796260e+01 4.1444959848275403e+01 1.3484385767756866e+01 +6663 1 0.0 1.2683278378169943e+01 4.0761848065001288e+01 1.0946153962381425e+01 +6662 1 0.0 1.3768521407293552e+01 4.1989188732216064e+01 1.1081191839876327e+01 +5945 1 0.0 1.1719042473336758e+01 4.1961171130400359e+01 1.2936054907125014e+01 +25 2 0.0 1.5233011107085437e+01 4.1977129225742658e+01 1.2008063571704605e+01 +5630 1 0.0 1.2552013885053215e+01 4.0233683929811576e+01 1.4429226769224769e+01 +2850 1 0.0 1.6318757739905170e+01 4.0101969141789851e+01 1.5869750377100338e+01 +5629 2 0.0 1.3014805062260688e+01 3.9396773001293518e+01 1.4772977492480733e+01 +26 1 0.0 1.5295319991721378e+01 4.1015672932424799e+01 1.2198223893651347e+01 +27 1 0.0 1.4988634936367019e+01 4.2348754438957506e+01 1.2885169212772213e+01 +5751 1 0.0 1.3942325359905373e+01 3.9387925109453349e+01 1.8737863784163693e+01 +246 1 0.0 1.2232865808888889e+01 4.0085447185564981e+01 1.6758000724626779e+01 +7608 1 0.0 1.5464851612585109e+01 4.2128870588443640e+01 1.9062201808310569e+01 +7607 1 0.0 1.5792458988728171e+01 4.1315733279319396e+01 1.7708065508502699e+01 +245 1 0.0 1.1980540696839828e+01 4.0627951212151494e+01 1.8338605616165481e+01 +5681 1 0.0 1.5149894471661913e+01 4.0682521796455298e+01 2.0832876275641429e+01 +244 2 0.0 1.2610666530774905e+01 4.0564489033743705e+01 1.7570055997771046e+01 +5680 2 0.0 1.5194358715767114e+01 4.1669315955425034e+01 2.0900329628421094e+01 +5682 1 0.0 1.6098329080603008e+01 4.1771870113739027e+01 2.1404870663351041e+01 +48 1 0.0 1.1130160879469139e+01 4.0435778125350339e+01 2.0765377784834392e+01 +6603 1 0.0 1.2884629144608702e+01 4.2382453008031412e+01 1.7239235690887416e+01 +7606 2 0.0 1.6042547095225956e+01 4.2058765753403186e+01 1.8228661331803014e+01 +2848 2 0.0 1.5559662212468004e+01 3.9844246503724470e+01 1.6468548788390333e+01 +1068 1 0.0 1.1708749612036209e+01 4.0331040018327208e+01 2.4861769601605456e+01 +345 1 0.0 1.1257581465255281e+01 4.2455308398357339e+01 2.5108697807188463e+01 +7365 1 0.0 1.5428205571701342e+01 4.0722517734003205e+01 2.5082964593764149e+01 +1066 2 0.0 1.2288368409902576e+01 4.0927037337141769e+01 2.4424711243716047e+01 +1067 1 0.0 1.3204193740794024e+01 4.0643256932667406e+01 2.4513683065513231e+01 +6228 1 0.0 1.1799312617394428e+01 4.0361978159692036e+01 2.2930446329478244e+01 +7363 2 0.0 1.4884996889283611e+01 3.9983739087794305e+01 2.4701985979680789e+01 +6226 2 0.0 1.1305387657730430e+01 3.9819058285084026e+01 2.2288893360373027e+01 +7364 1 0.0 1.5251352852975328e+01 3.9798662022441896e+01 2.3824275426528452e+01 +4962 1 0.0 1.6078428779299088e+01 4.2962820157379774e+01 2.5734416386393292e+01 +506 1 0.0 1.3561408690465251e+01 4.2342677177131250e+01 2.9022281859350645e+01 +7936 2 0.0 1.2974880605876255e+01 4.0597784399969932e+01 2.9343793031980269e+01 +4972 2 0.0 1.4128488434998260e+01 4.1236528934212679e+01 3.2116523255963543e+01 +7937 1 0.0 1.3585311341466772e+01 4.0046343778510945e+01 2.8772328497643972e+01 +4974 1 0.0 1.3640311730693469e+01 4.0907167838345316e+01 3.2936912415917760e+01 +7938 1 0.0 1.3572665397913179e+01 4.0623543417057398e+01 3.0140410170581717e+01 +4973 1 0.0 1.4023148356286583e+01 4.2182512845501307e+01 3.2205844090211897e+01 +278 1 0.0 1.5355357051720105e+01 3.9502659672509445e+01 3.1390225491548367e+01 +782 1 0.0 1.1143406645145477e+01 4.0246878877886260e+01 3.0360114878343179e+01 +764 1 0.0 1.6692441469623827e+01 4.2929511749872937e+01 3.1958123209301657e+01 +465 1 0.0 1.6528803765882753e+01 4.2375895154935669e+01 2.9303470669184541e+01 +5271 1 0.0 1.1672453223754882e+01 4.1334423595885497e+01 3.6649865956250054e+01 +248 1 0.0 1.6638233644411468e+01 4.2603661408829382e+01 3.5769586536149077e+01 +2499 1 0.0 1.1741296364005935e+01 3.9215442096922558e+01 3.3793296698519939e+01 +2497 2 0.0 1.2581582339030794e+01 3.9627980499024474e+01 3.3878246537129627e+01 +1338 1 0.0 1.4189446449642029e+01 4.2718821179755537e+01 3.6180910680064727e+01 +5269 2 0.0 1.2650716524465004e+01 4.1361322533576768e+01 3.6497788469157783e+01 +5270 1 0.0 1.2815745211389324e+01 4.0973232395102166e+01 3.5615803593821965e+01 +5872 2 0.0 1.4804161526860485e+01 3.9158654901086727e+01 3.8602817216871827e+01 +5873 1 0.0 1.5658286408084381e+01 3.9325680909424690e+01 3.8160794892254870e+01 +3854 1 0.0 1.4166288144396242e+01 4.1593410942123022e+01 3.9937128909779716e+01 +3855 1 0.0 1.5700255722637355e+01 4.1632665177171972e+01 4.0124282494192471e+01 +3254 1 0.0 1.2130131241363575e+01 4.1066045453275031e+01 4.0916938619001868e+01 +1017 1 0.0 1.1721227879424822e+01 4.2438367770149725e+01 4.2745650371596028e+01 +3853 2 0.0 1.4984776168386443e+01 4.2214134217969573e+01 3.9913055182284140e+01 +2181 1 0.0 1.1118028456005176e+01 4.2796263010449117e+01 3.9791045524022294e+01 +3253 2 0.0 1.2257082378204586e+01 4.1369188473432537e+01 3.9965103389883907e+01 +1015 2 0.0 1.1495381676369757e+01 4.1507893507612074e+01 4.2624965083800774e+01 +267 1 0.0 1.6070762515430406e+01 4.0542607419170743e+01 4.3198560726723528e+01 +266 1 0.0 1.5610075943203118e+01 4.2035212984189826e+01 4.2911557839489760e+01 +3255 1 0.0 1.2222260788198572e+01 4.0643008357459571e+01 3.9290881935553585e+01 +265 2 0.0 1.5616844016213317e+01 4.1340496972194316e+01 4.3561052247239843e+01 +7244 1 0.0 1.6163645258598571e+01 4.5894993647693042e+01 2.2204778757960053e-01 +7243 2 0.0 1.5490133501394613e+01 4.5504968253470835e+01 8.1494477922977082e-01 +6736 2 0.0 1.5688571784250165e+01 4.3466692404896349e+01 3.2222309257884496e+00 +7245 1 0.0 1.4887984849626642e+01 4.4890680931016846e+01 3.7610388040571496e-01 +8023 2 0.0 1.3924683365016241e+01 4.6857502958564211e+01 2.5867431453014200e+00 +6738 1 0.0 1.5865140774603212e+01 4.4078969552041308e+01 2.5434573458491547e+00 +6737 1 0.0 1.5668623530041955e+01 4.3950820697598267e+01 4.0320267649387365e+00 +8025 1 0.0 1.4508516676875676e+01 4.6302802144732723e+01 1.9232847685397698e+00 +6396 1 0.0 1.5865599681312801e+01 4.6094218051195490e+01 4.9271050602560189e+00 +6394 2 0.0 1.6069163332338150e+01 4.6802379977487185e+01 4.2499722597936609e+00 +6395 1 0.0 1.5189912174806619e+01 4.6842518181837356e+01 3.7573409454164803e+00 +1383 1 0.0 1.2807368350786481e+01 4.5737273636035660e+01 7.3521409172849772e+00 +1382 1 0.0 1.2616930664468661e+01 4.4981503759609666e+01 5.9240315268413966e+00 +3001 2 0.0 1.4976974832574788e+01 4.5146278485582286e+01 9.8689112477690060e+00 +2744 1 0.0 1.6568509974210816e+01 4.4664668588615257e+01 6.2760520149038719e+00 +2743 2 0.0 1.5735343410716524e+01 4.4527943325851680e+01 5.8215016241638375e+00 +3003 1 0.0 1.5325062504584764e+01 4.5755850741010654e+01 9.2370337196065488e+00 +3220 2 0.0 1.2789915128975757e+01 4.6731785456546547e+01 8.9769879298418775e+00 +3221 1 0.0 1.2666675529016235e+01 4.6061894818849964e+01 9.7679236146648769e+00 +3002 1 0.0 1.5691621679942873e+01 4.5129169501760636e+01 1.0530357786119051e+01 +1381 2 0.0 1.3111628288075023e+01 4.5716532796161822e+01 6.4114850593967629e+00 +2745 1 0.0 1.4941186304156567e+01 4.4844389383270133e+01 6.3653383669576753e+00 +2628 1 0.0 1.3251906277692676e+01 4.4340860393040430e+01 1.0740587257491102e+01 +3222 1 0.0 1.1820460092920738e+01 4.6978877897167727e+01 8.7202950177258103e+00 +7069 2 0.0 1.2140154650929414e+01 4.3281273478174512e+01 5.7486103437504052e+00 +2001 1 0.0 1.5277354197861044e+01 4.3716416066216425e+01 1.4742710395359437e+01 +4779 1 0.0 1.3162031408852281e+01 4.7023718500445050e+01 1.3709136850300629e+01 +1999 2 0.0 1.4382065468779921e+01 4.3714935782865361e+01 1.4246362139014062e+01 +4778 1 0.0 1.3642025649638551e+01 4.5578415226961091e+01 1.3974573434591186e+01 +432 1 0.0 1.1564661751008368e+01 4.6468267207859270e+01 1.5495436261486969e+01 +4777 2 0.0 1.2834115024535514e+01 4.6119061358472926e+01 1.3966446728961646e+01 +2627 1 0.0 1.2592961098130935e+01 4.4982790425955898e+01 1.2020223103333219e+01 +4156 2 0.0 1.6447893502924462e+01 4.6782404052816382e+01 1.5991431796250868e+01 +2000 1 0.0 1.3673446239265559e+01 4.3457876383471948e+01 1.4950610344421898e+01 +2626 2 0.0 1.2405352263628984e+01 4.4707764954172582e+01 1.1098247109002433e+01 +1741 2 0.0 1.6444004114523803e+01 4.4061365123371260e+01 1.5877856186349803e+01 +430 2 0.0 1.1696985875833345e+01 4.6799296362315090e+01 1.6396700367048307e+01 +2372 1 0.0 1.6698582580206018e+01 4.5870893744289333e+01 1.2756624122060499e+01 +4157 1 0.0 1.6353283714242419e+01 4.5773148920394966e+01 1.6000532507424147e+01 +5665 2 0.0 1.4607689792058780e+01 4.5023580316111577e+01 1.9229327243794689e+01 +1743 1 0.0 1.6464426913192714e+01 4.3455533862456960e+01 1.6619122864043895e+01 +5667 1 0.0 1.4623598350220178e+01 4.5931998819967987e+01 1.8940092994750547e+01 +215 1 0.0 1.5867581603048993e+01 4.5108618600666219e+01 2.0809213619332816e+01 +6602 1 0.0 1.2423270516808005e+01 4.3774460456039940e+01 1.7435664728539091e+01 +7277 1 0.0 1.3729727760048876e+01 4.4405291929715673e+01 2.0639339401505186e+01 +431 1 0.0 1.1342348520619741e+01 4.6080692920548543e+01 1.6923592290651207e+01 +5666 1 0.0 1.4417453737701811e+01 4.4434235798224442e+01 1.8423459084164154e+01 +6601 2 0.0 1.3230878333530727e+01 4.3305434957170405e+01 1.7132204935974059e+01 +5453 1 0.0 1.1701705168466258e+01 4.3462565373851945e+01 2.0893980802040041e+01 +7276 2 0.0 1.3575771499905995e+01 4.3984174025146245e+01 2.1549784875147843e+01 +214 2 0.0 1.6627317001727462e+01 4.5302857761579375e+01 2.1370776539496731e+01 +7278 1 0.0 1.4395711170160206e+01 4.3448601573091253e+01 2.1589426237785155e+01 +4168 2 0.0 1.3043200552523466e+01 4.4809897592176817e+01 2.4273872610655133e+01 +216 1 0.0 1.6167601112923816e+01 4.5757524874947080e+01 2.2122985531957230e+01 +644 1 0.0 1.5013832489598483e+01 4.5898930321425809e+01 2.4008177525788820e+01 +4169 1 0.0 1.2318368283721336e+01 4.4190363741542534e+01 2.4272567968625811e+01 +4170 1 0.0 1.3351929220998674e+01 4.4542397923906378e+01 2.3362478622958349e+01 +643 2 0.0 1.5693194683288155e+01 4.6488971326000609e+01 2.3707656800552183e+01 +4499 1 0.0 1.1975505220277775e+01 4.6512192276523912e+01 2.5028406412946449e+01 +4961 1 0.0 1.4954148459908456e+01 4.3959662685206560e+01 2.5241831505149872e+01 +4960 2 0.0 1.5408853165601661e+01 4.3611449347789339e+01 2.6068563731238058e+01 +2634 1 0.0 1.2851978884261788e+01 4.6842762192631028e+01 2.2922791209484529e+01 +4723 2 0.0 1.5530251696284424e+01 4.4473836358924508e+01 3.1161930411864734e+01 +3700 2 0.0 1.3700157514623140e+01 4.6248281144950816e+01 2.8684423954130015e+01 +3702 1 0.0 1.4019196944002850e+01 4.6525925694930223e+01 2.9563511662736463e+01 +3701 1 0.0 1.3946423048133303e+01 4.5327213686141846e+01 2.8482268400946172e+01 +6287 1 0.0 1.1433861931547575e+01 4.6712588822565600e+01 2.9684953351109662e+01 +3411 1 0.0 1.5896249964212764e+01 4.6296172124700767e+01 3.1933092301206830e+01 +505 2 0.0 1.3583793043498451e+01 4.3175439479285110e+01 2.8513521713511452e+01 +4724 1 0.0 1.4575260358075271e+01 4.4170771052103404e+01 3.1197328523207354e+01 +5722 2 0.0 1.6590457598585495e+01 4.4526389496960867e+01 2.8638758336764102e+01 +4725 1 0.0 1.5885401837290072e+01 4.4464955589433124e+01 3.0240541888468783e+01 +2756 1 0.0 1.2519190102220248e+01 4.3872421450528655e+01 3.2878163888883620e+01 +2755 2 0.0 1.3453418520387633e+01 4.4023850529851451e+01 3.2976518375707158e+01 +2757 1 0.0 1.3464477718404439e+01 4.5006975967373116e+01 3.3137026720674882e+01 +5724 1 0.0 1.6270589310894366e+01 4.4507948246863393e+01 2.7704691868345559e+01 +507 1 0.0 1.4206445676431645e+01 4.3138629153712053e+01 2.7733679606462417e+01 +2140 2 0.0 1.5472008838438573e+01 4.4851962476338677e+01 3.8084468569265951e+01 +1336 2 0.0 1.4752001281545752e+01 4.3409686761162142e+01 3.5767693210071315e+01 +6885 1 0.0 1.6653133259742287e+01 4.4721379999659398e+01 3.4611233550294841e+01 +2142 1 0.0 1.5093372113929155e+01 4.4730592033843109e+01 3.7182961487168214e+01 +3410 1 0.0 1.6623735537651314e+01 4.6639989805273039e+01 3.3241768350045461e+01 +832 2 0.0 1.3027092341837410e+01 4.6799301413440830e+01 3.3831399003348508e+01 +1337 1 0.0 1.4421934506036582e+01 4.3369569692669231e+01 3.4875644897970787e+01 +2141 1 0.0 1.5590470191513202e+01 4.3958494529655397e+01 3.8509702292817082e+01 +7838 1 0.0 1.5163661665370526e+01 4.6000206801277287e+01 4.2379646523699336e+01 +8145 1 0.0 1.4458715639880191e+01 4.3725260870291471e+01 4.2954680127765258e+01 +7837 2 0.0 1.4881013874979503e+01 4.6865984508857828e+01 4.2725247248121434e+01 +3490 2 0.0 1.3299605594089776e+01 4.3603956011913034e+01 4.4152642383377554e+01 +8144 1 0.0 1.4844137778813105e+01 4.3691138310105309e+01 4.1476238892615697e+01 +8143 2 0.0 1.5170536683751846e+01 4.3976205061284048e+01 4.2324735431787417e+01 +7839 1 0.0 1.3964968445670987e+01 4.6986262555326029e+01 4.2375946063027399e+01 +3491 1 0.0 1.2451299173409224e+01 4.3999026925192645e+01 4.3939795447223290e+01 +6293 1 0.0 1.1083423145122380e+01 4.6189845892778379e+01 4.1300945770169804e+01 +5039 1 0.0 1.4160668070549791e+01 4.6517644335545434e+01 3.8906393834411233e+01 +5073 1 0.0 2.0610839384164301e+01 2.8076781910771937e+00 1.5773090598574937e+00 +1853 1 0.0 1.9303738356315044e+01 1.2956644197849088e+00 2.5090953851164688e-01 +5071 2 0.0 1.9640653489522947e+01 2.5699889653574761e+00 1.5261971852846383e+00 +1192 2 0.0 2.1417907882042396e+01 4.5636233398649950e-01 3.7706715010416225e+00 +1193 1 0.0 2.1243163328318875e+01 1.0788579925923838e+00 3.0845776462758185e+00 +7192 2 0.0 1.8194071214262745e+01 1.6977253367857581e+00 4.0595415951360039e+00 +5034 1 0.0 1.6837983687950214e+01 1.3599062199168295e+00 -1.4542009411252582e-01 +5072 1 0.0 1.9208167729943220e+01 3.3193640678427943e+00 1.0524024259151048e+00 +1194 1 0.0 2.2029369026728752e+01 -2.1040766017329168e-01 3.3668201112167226e+00 +7193 1 0.0 1.8738139054845064e+01 1.5372109986092419e+00 3.2400353251053038e+00 +2807 1 0.0 1.9456409930978914e+01 2.9750450492650455e+00 4.8147420765889564e+00 +3989 1 0.0 1.6776954324619258e+01 3.2778351316979046e+00 3.9508568778539059e+00 +7194 1 0.0 1.7541361743437797e+01 9.1266885310978840e-01 4.0397086297752445e+00 +1854 1 0.0 1.8893712024779223e+01 -1.7669188072369654e-01 -1.7637395906734096e-01 +2808 1 0.0 2.0878015857428945e+01 3.5214382563482132e+00 4.8190534454428064e+00 +209 1 0.0 1.7337504105075801e+01 6.7048201948471498e-01 7.9132455337654761e+00 +1121 1 0.0 2.1159602982204113e+01 3.1569676575850347e-01 1.0776486275830612e+01 +1411 2 0.0 2.1808135607397009e+01 1.9268362620007307e-02 8.7669938474638851e+00 +22 2 0.0 1.8581913703319856e+01 3.3056744333457533e+00 9.6879180539103302e+00 +208 2 0.0 1.8249232588518751e+01 5.7677096501116720e-01 8.2006706456601144e+00 +1412 1 0.0 2.1131841076469733e+01 -2.5844057584759272e-02 8.0121155247199702e+00 +24 1 0.0 1.9321234368937557e+01 3.1862796849027717e+00 1.0330041579018745e+01 +210 1 0.0 1.8478474571760319e+01 1.5227134079331288e+00 8.4938127501364171e+00 +7499 1 0.0 1.9478172307235056e+01 -2.9723253548094458e-01 6.5941258631542015e+00 +4655 1 0.0 1.7079850547290778e+01 8.3734663079171434e-01 1.3228554957529791e+01 +2257 2 0.0 1.8590926628524780e+01 1.7120442638596871e+00 1.3133679989247511e+01 +1120 2 0.0 2.1163933348656236e+01 6.3052320608884116e-01 1.1718361806959820e+01 +5766 1 0.0 1.9464792289117732e+01 3.3877230843377486e+00 1.6071029936870737e+01 +2258 1 0.0 1.8908261130374868e+01 2.3729274362652850e+00 1.3741513848603658e+01 +2259 1 0.0 1.9373869715634349e+01 1.3988225861695589e+00 1.2607892927987464e+01 +1122 1 0.0 2.1321533870805581e+01 1.5944263826457838e+00 1.1682369200679135e+01 +6628 2 0.0 2.2215281784019506e+01 1.0151000791983291e+00 1.5997373712623563e+01 +3108 1 0.0 1.9096150468457889e+01 9.8236771710049742e-01 1.8192514908597879e+01 +3106 2 0.0 1.8408601842853898e+01 9.3167827150239790e-01 1.7387106166485896e+01 +4176 1 0.0 1.7107894348833955e+01 1.4764750960954853e+00 2.0889251090630495e+01 +6221 1 0.0 2.0981635226066089e+01 9.2324043229482067e-01 1.9745280767873062e+01 +3107 1 0.0 1.8946814090090403e+01 1.1563689592050583e+00 1.6623516666083212e+01 +4174 2 0.0 1.7949959014549098e+01 1.9683890317044006e+00 2.1174595465144787e+01 +6630 1 0.0 2.2189783021088800e+01 1.7915347853621260e+00 1.6623850540938754e+01 +4175 1 0.0 1.8671428117225357e+01 1.5024626792395441e+00 2.0713312603236631e+01 +6220 2 0.0 2.0000172909695056e+01 9.0713685170029290e-01 1.9845896735137121e+01 +6222 1 0.0 1.9689866588994768e+01 -2.3669267929546156e-02 1.9765952907604429e+01 +3195 1 0.0 2.1972429068649546e+01 1.0658897963499272e+00 2.5801546565460484e+01 +7247 1 0.0 2.0867465958457593e+01 9.6730339601143689e-02 2.3918024829870603e+01 +887 1 0.0 2.1187523882658233e+01 2.5255825789958344e+00 2.2583797485979254e+01 +3295 2 0.0 1.9006412905143421e+01 -1.3693418784283221e-01 2.4660857899921353e+01 +2914 2 0.0 1.7442258663306209e+01 2.5683478470466006e+00 2.4127995280449714e+01 +8213 1 0.0 1.8829025836420531e+01 3.2090162773389683e+00 2.5688032404542788e+01 +8214 1 0.0 2.0250701801172305e+01 2.7629474382385339e+00 2.6168294204144708e+01 +886 2 0.0 2.1733717833529813e+01 3.1663375088632546e+00 2.2160773654506176e+01 +7246 2 0.0 2.1636386788917800e+01 -3.0308067791480819e-02 2.3323082720750946e+01 +8212 2 0.0 1.9437236156318065e+01 3.1630765718191873e+00 2.6471747155918237e+01 +3193 2 0.0 2.1809694562759177e+01 1.8832156739944650e+00 2.6260286445532898e+01 +2916 1 0.0 1.7385530886199991e+01 2.3937099575826020e+00 2.3132903644826648e+01 +7374 1 0.0 1.8361287967699123e+01 2.0119791100388595e+00 2.7470291955037069e+01 +2915 1 0.0 1.6765142887277513e+01 2.0198091511153913e+00 2.4545306151627592e+01 +3296 1 0.0 1.9233856673991266e+01 -3.3890816833187909e-01 2.5592657840672697e+01 +50 1 0.0 1.9583335520649580e+01 2.1672538965712140e-02 3.2028046580743521e+01 +7372 2 0.0 1.7648241008164504e+01 1.3644881933372768e+00 2.7654281916314471e+01 +3420 1 0.0 1.7160040582195837e+01 6.9051267842772623e-01 3.1762851223555142e+01 +7373 1 0.0 1.7982883224227454e+01 6.3249607355233961e-01 2.8216823978879518e+01 +3418 2 0.0 1.7731337873669556e+01 1.5615464775150778e+00 3.1627697583059398e+01 +3478 2 0.0 2.2112460246836491e+01 1.0581121137064950e+00 3.2380886424014662e+01 +3419 1 0.0 1.8150388606036909e+01 1.5596739019023831e+00 3.0747813287862812e+01 +2478 1 0.0 1.9684314974840067e+01 3.4378481391614222e+00 2.8803441290697922e+01 +2476 2 0.0 1.9627825328554806e+01 3.2801022181333308e+00 2.9738772712322927e+01 +1386 1 0.0 1.7922434768934448e+01 2.4893378110734061e+00 3.2915409472976918e+01 +3479 1 0.0 2.1370483183743417e+01 1.3112446056257581e+00 3.1794413818541617e+01 +2477 1 0.0 2.0600488432554485e+01 3.3059174783282823e+00 2.9890327537503843e+01 +3552 1 0.0 2.1074711156897035e+01 5.1854708057967103e-01 2.7681127709106736e+01 +3480 1 0.0 2.2209587971089935e+01 1.1957821806868724e-01 3.2036451224636565e+01 +1385 1 0.0 1.9042591877262151e+01 2.9834273789275469e+00 3.3877808141536335e+01 +2437 2 0.0 2.1343451823996858e+01 1.2977713810746514e+00 3.5645348693973418e+01 +2439 1 0.0 2.1299146443043576e+01 1.0657742029450410e+00 3.6575133746184335e+01 +2438 1 0.0 2.1432747696779838e+01 4.7652939774268954e-01 3.5177784878080459e+01 +1384 2 0.0 1.8072059439815678e+01 3.1068260269353591e+00 3.3683399860992310e+01 +7931 1 0.0 1.6780660504041194e+01 3.6043060875804040e+00 3.5171765592141782e+01 +6459 1 0.0 2.1008729725953639e+01 2.3240509186690534e+00 3.8739853622029074e+01 +1852 2 0.0 1.8803686505917785e+01 7.9950825826454386e-01 4.4264791119594136e+01 +7052 1 0.0 2.0419797132200756e+01 5.2535851139449330e-01 3.9508136393699090e+01 +3322 2 0.0 1.8400647956247528e+01 2.2331161868976137e+00 4.1851879054554573e+01 +3324 1 0.0 1.8331496167264380e+01 1.6977881041849110e+00 4.2623055179643487e+01 +6457 2 0.0 2.1529365002525807e+01 1.5843970286509739e+00 3.8983544032636487e+01 +7053 1 0.0 1.9214565595845087e+01 5.2424394298409438e-01 4.0464967373793598e+01 +6458 1 0.0 2.2045495514514403e+01 2.0106251562792679e+00 3.9717565759255635e+01 +3323 1 0.0 1.9118053508472958e+01 2.8778307119970461e+00 4.2091300057508207e+01 +7051 2 0.0 1.9581448417057189e+01 8.8270553890049119e-03 3.9737214667961723e+01 +4338 1 0.0 2.0460321918267265e+01 5.3141841443264246e+00 4.0502416804474599e+00 +4337 1 0.0 1.9381484803443211e+01 6.0832437322882926e+00 3.2882227019162120e+00 +4336 2 0.0 2.0291518061048144e+01 6.1605490828375009e+00 3.5273509872707871e+00 +2817 1 0.0 2.1072811160630998e+01 5.8697343164036351e+00 1.3402712283121054e+00 +3914 1 0.0 1.7741845712809617e+01 4.7507336812812015e+00 1.1373599669106629e+00 +2816 1 0.0 2.1058178337976351e+01 5.0586390823606546e+00 4.3070729226207416e-02 +7204 2 0.0 1.7464134344327817e+01 6.0134807913712729e+00 2.8152351421951511e+00 +7205 1 0.0 1.6937805382320853e+01 5.3431318491092403e+00 3.2422769783322698e+00 +7206 1 0.0 1.7320746181128737e+01 6.8530555109995639e+00 3.1813443409474957e+00 +2815 2 0.0 2.1617902416933344e+01 5.5985837571892887e+00 6.1135288064605176e-01 +3913 2 0.0 1.8183514561612569e+01 4.4601982148425847e+00 3.4002590353259943e-01 +2806 2 0.0 1.9932916900134625e+01 3.7719126917904875e+00 5.0554816099263418e+00 +6585 1 0.0 2.2218999280226452e+01 3.7954754700057558e+00 1.1143061400883063e+00 +3915 1 0.0 1.8500768652266284e+01 5.2760458956006442e+00 -5.5911970554004709e-02 +5718 1 0.0 1.8850799596413875e+01 5.3259301944535871e+00 7.3745613746144700e+00 +3079 2 0.0 1.7345229473596671e+01 6.2138450300718695e+00 7.3123030722543803e+00 +3749 1 0.0 2.0351732470946086e+01 6.8975325082608263e+00 7.8486345037221241e+00 +5717 1 0.0 1.9767682389395901e+01 4.4265381303274109e+00 6.5648418759521423e+00 +3080 1 0.0 1.7611913861034147e+01 7.1915365957121820e+00 7.1636051083212164e+00 +5716 2 0.0 1.9674055677487157e+01 4.8470349767537542e+00 7.5348371964923642e+00 +1969 2 0.0 2.2218810754102218e+01 4.5928669679288516e+00 9.1153854154793947e+00 +1971 1 0.0 2.1509451269385949e+01 4.6221098446592261e+00 8.3917215306902992e+00 +8592 1 0.0 1.7132276777735431e+01 3.9912946996124017e+00 1.0323803523002598e+01 +2537 1 0.0 2.1285370210515740e+01 4.1212376962000388e+00 1.0735733294784739e+01 +23 1 0.0 1.9014944416139823e+01 3.9437396718088866e+00 9.0781412702177047e+00 +5765 1 0.0 1.8701911221828887e+01 4.3806769713175324e+00 1.5010612961643115e+01 +7622 1 0.0 1.9231784717902311e+01 5.6099675670455778e+00 1.1770698884473825e+01 +3349 2 0.0 2.2368280443484675e+01 4.4951958134094809e+00 1.3834176115656877e+01 +3350 1 0.0 2.1594172398442680e+01 4.2103452001827133e+00 1.4389651532443873e+01 +7623 1 0.0 1.8268341529804459e+01 6.8706575570838559e+00 1.1975827294099910e+01 +2538 1 0.0 2.0991624517708772e+01 4.0249715833055264e+00 1.2336402066552656e+01 +7621 2 0.0 1.9129421724246100e+01 6.4626406807183132e+00 1.2243347345223293e+01 +5764 2 0.0 1.9476223912226153e+01 3.7825854800030250e+00 1.5139714241700013e+01 +2866 2 0.0 1.6808832487355559e+01 5.0396249325700717e+00 1.5451616964862591e+01 +2536 2 0.0 2.0712837894324444e+01 3.6568938092359446e+00 1.1391501324561657e+01 +7630 2 0.0 1.7521191649729261e+01 4.7743786334470668e+00 2.0094602052367726e+01 +4114 2 0.0 2.0465784067576973e+01 3.9726267728453521e+00 1.7500112787347909e+01 +7321 2 0.0 2.0373058671868499e+01 5.2897992892747698e+00 1.9960193142236019e+01 +7323 1 0.0 2.0792045052705966e+01 4.6704227468478861e+00 2.0569170838479337e+01 +7632 1 0.0 1.7548785150159983e+01 3.9522521494564780e+00 2.0635320222627755e+01 +7322 1 0.0 1.9386132266484129e+01 5.1703122003388415e+00 2.0043589978988905e+01 +7559 1 0.0 2.1126513351577135e+01 6.9653956328858753e+00 1.8680623464224304e+01 +4116 1 0.0 2.0525800885051485e+01 4.1646545054815105e+00 1.8452085488938149e+01 +7631 1 0.0 1.6870658712199951e+01 4.4896384736323611e+00 1.9441626841001369e+01 +4115 1 0.0 2.0192053137443658e+01 4.8795728071320132e+00 1.7226106525804994e+01 +2426 1 0.0 1.9779123920306013e+01 7.2066181387375234e+00 2.0425862573221703e+01 +6203 1 0.0 1.8171416187588878e+01 5.8561000313644804e+00 2.4510540597446859e+01 +8478 1 0.0 2.1826121054313472e+01 6.4783387765283287e+00 2.2659451576581844e+01 +6930 1 0.0 2.1117596516542676e+01 5.6813653833721052e+00 2.4886506221462795e+01 +6202 2 0.0 1.7202583594593168e+01 5.6019694703756988e+00 2.4439577233967871e+01 +6928 2 0.0 2.1698025556643696e+01 5.1531110858554454e+00 2.4305441149127891e+01 +6204 1 0.0 1.7069196763407323e+01 4.6020151343296902e+00 2.4331552089660626e+01 +8476 2 0.0 2.2096768411937280e+01 7.3352066119348223e+00 2.2232717911275582e+01 +825 1 0.0 1.8080100624327539e+01 7.2394541492011539e+00 2.7461370481026922e+01 +888 1 0.0 2.1900099174364762e+01 3.7552819359052796e+00 2.2953857515698012e+01 +5196 1 0.0 1.6775975249221048e+01 5.7109430904407477e+00 2.8696562413154123e+01 +336 1 0.0 1.8782488646346039e+01 7.2505635485159834e+00 3.0417350989292743e+01 +3041 1 0.0 2.2172744991958968e+01 4.8025411345928006e+00 3.0736929591527392e+01 +984 1 0.0 1.7263796857641964e+01 5.5996349327313872e+00 3.0764058455257320e+01 +3040 2 0.0 2.2188829068961152e+01 3.8974613425768654e+00 3.1025854290515163e+01 +3042 1 0.0 2.2074567036380209e+01 3.7948526236330560e+00 3.1965073133103314e+01 +983 1 0.0 1.8471040630364953e+01 4.7727904654564268e+00 3.0141932978340499e+01 +4911 1 0.0 2.1638581060718735e+01 6.2643922524909854e+00 2.8723425561191910e+01 +982 2 0.0 1.7897962060912814e+01 5.6028157896137927e+00 3.0005184459418469e+01 +3121 2 0.0 1.7154601494288553e+01 6.0791737615637746e+00 3.2894739750182282e+01 +3122 1 0.0 1.7024799983266568e+01 5.1250425073386587e+00 3.2968708345285904e+01 +6217 2 0.0 1.8676751021877141e+01 6.7447760933344689e+00 3.5988987808062816e+01 +3163 2 0.0 2.1359210283650270e+01 5.5516027149012235e+00 3.6906283416183228e+01 +3165 1 0.0 2.1915886814382823e+01 5.8695094163076167e+00 3.7668414058093830e+01 +6249 1 0.0 2.1787592397829886e+01 4.4596335406114154e+00 3.5163651932616517e+01 +6219 1 0.0 1.8154364222709589e+01 6.4592256290128134e+00 3.6819856323795534e+01 +3164 1 0.0 2.0979958475865498e+01 6.2614807762194697e+00 3.6372616118951370e+01 +3123 1 0.0 1.8030539057519960e+01 6.0933986949729633e+00 3.3278786963327704e+01 +3414 1 0.0 2.0139135650285940e+01 4.3068711870155187e+00 3.7728175883879189e+01 +6247 2 0.0 2.2343564628741774e+01 4.3056425642333789e+00 3.4346006343764884e+01 +6218 1 0.0 1.8120901107383681e+01 7.5019915235994556e+00 3.5691729099172022e+01 +3412 2 0.0 1.9897692320090840e+01 3.6340765498080225e+00 3.8480880544211061e+01 +3841 2 0.0 1.7711391212664438e+01 5.5570303122881226e+00 3.8970498008486715e+01 +6284 1 0.0 2.1643705950776670e+01 4.2918310016028940e+00 3.9843121346766480e+01 +4905 1 0.0 1.9688202787009327e+01 5.2736466237319553e+00 4.2515075645263451e+01 +3153 1 0.0 1.9918128513629945e+01 7.3207201587457824e+00 4.2821283615301837e+01 +3842 1 0.0 1.7193523490433233e+01 4.9989871621163147e+00 3.9629665417725306e+01 +3151 2 0.0 1.9106731095573728e+01 6.7924205654682392e+00 4.2892102755902812e+01 +3843 1 0.0 1.7671758806840444e+01 6.4772302341148214e+00 3.9281380557754630e+01 +6283 2 0.0 2.2156972754067262e+01 4.1841369877902759e+00 4.0634355392061323e+01 +4904 1 0.0 2.0869604230013049e+01 4.3548049840106229e+00 4.1864126308696683e+01 +4903 2 0.0 2.0144924275339836e+01 4.4187572858601643e+00 4.2516313595630862e+01 +3152 1 0.0 1.8341455631244585e+01 7.2182230138228585e+00 4.2545678716700976e+01 +3413 1 0.0 1.9303586663023733e+01 4.2219803151601347e+00 3.9012706382861182e+01 +5536 2 0.0 2.2447262202688346e+01 7.0067345900919369e+00 3.9149698683888687e+01 +2931 1 0.0 2.1761994189807819e+01 7.4430348987083175e+00 4.1294001582248754e+01 +5598 1 0.0 2.0726971751395933e+01 9.1960577861291544e+00 5.0220463189941400e+00 +3038 1 0.0 2.0827511649712445e+01 8.5158317413180438e+00 9.5790668702347914e-01 +238 2 0.0 1.7338527828543331e+01 9.2751650479905692e+00 3.8507002009276201e+00 +3239 1 0.0 1.6866406318359839e+01 8.8276967400927031e+00 8.7998606460704654e-01 +3037 2 0.0 2.1023345510947458e+01 9.4611952396048604e+00 8.4005001611096008e-01 +3039 1 0.0 2.2005027293537378e+01 9.3511775203885250e+00 9.4274323750426769e-01 +8318 1 0.0 1.8850194956418548e+01 1.0380567479193433e+01 3.9439567852826274e+00 +5596 2 0.0 2.1422083924092256e+01 8.5815207419555861e+00 5.1725666173132581e+00 +8317 2 0.0 1.9597018602519224e+01 1.0863183671701098e+01 4.4181136117397051e+00 +5597 1 0.0 2.1313694710036891e+01 7.7320401594280401e+00 4.6403549195678924e+00 +239 1 0.0 1.6882719697191455e+01 9.1386312812809525e+00 2.9638718192276143e+00 +8149 2 0.0 1.7157876791491493e+01 9.9890074647860843e+00 -3.0834240445551114e-01 +3748 2 0.0 2.0865537932584772e+01 7.7054198510318432e+00 8.0201425298981519e+00 +3440 1 0.0 1.7498811206810448e+01 8.5683240446141635e+00 1.0468618313241125e+01 +3508 2 0.0 2.0458984292507122e+01 1.1086468029351302e+01 7.1677852322892122e+00 +1325 1 0.0 1.8640124075553672e+01 9.1194680104473083e+00 7.4025583045670897e+00 +3509 1 0.0 2.1390537145652580e+01 1.1081126954320274e+01 7.3991460041547148e+00 +3710 1 0.0 1.9468472225295791e+01 9.5441854210664712e+00 1.0014659028742312e+01 +1324 2 0.0 1.8141373311128760e+01 8.7265055874706352e+00 6.6100968628239825e+00 +3709 2 0.0 1.8732635993056604e+01 9.7963057447296134e+00 9.4509167141291996e+00 +1326 1 0.0 1.8297221148548608e+01 9.1992412831645485e+00 5.7778881527870976e+00 +3510 1 0.0 2.0395291007060088e+01 1.0928275837950288e+01 6.2193013715874361e+00 +3750 1 0.0 2.0848301228489067e+01 8.1979657965387762e+00 7.1617632608337205e+00 +3711 1 0.0 1.8419979913416718e+01 1.0670524650907700e+01 9.6563388307478721e+00 +3439 2 0.0 1.7092286711121350e+01 7.9496968553703162e+00 1.1153200724747119e+01 +5160 1 0.0 1.8779824355241914e+01 9.6641094315943867e+00 1.4072566208305519e+01 +5159 1 0.0 1.8407747043897643e+01 1.0421929237851932e+01 1.5332442015298074e+01 +101 1 0.0 2.1079069735313350e+01 8.1215584028961292e+00 1.3810391143955624e+01 +5158 2 0.0 1.8353779417128262e+01 1.0479772188466463e+01 1.4367680563982850e+01 +100 2 0.0 2.0318777870325096e+01 8.4999318095722245e+00 1.3245700569223148e+01 +3677 1 0.0 2.1140830537932590e+01 9.1874726324302500e+00 1.2108792968744561e+01 +102 1 0.0 2.0026476859386257e+01 7.6640883393144641e+00 1.2684639878857615e+01 +3676 2 0.0 2.1569812953021099e+01 9.7845649827545174e+00 1.1344038120244363e+01 +3678 1 0.0 2.2315777840019162e+01 9.3067504518523272e+00 1.1130640177260450e+01 +2427 1 0.0 2.0359458593597413e+01 7.7400079688836421e+00 2.1768357049629486e+01 +4590 1 0.0 1.8333545057428630e+01 1.0395670985558576e+01 1.7897238238562387e+01 +4589 1 0.0 1.9204681234600045e+01 9.1119863779379298e+00 1.7663993240808693e+01 +2425 2 0.0 1.9616083654764736e+01 7.8855225955468153e+00 2.1126474086272385e+01 +4588 2 0.0 1.8601675678805602e+01 9.7258483914738001e+00 1.7187473686722239e+01 +1525 2 0.0 1.9813278494776092e+01 1.0868388123621848e+01 2.0121537407129807e+01 +1677 1 0.0 1.7924853775106087e+01 8.6971043933564314e+00 2.0530899777562038e+01 +1526 1 0.0 1.9924775103611143e+01 9.8835853505577678e+00 2.0055763852725331e+01 +1675 2 0.0 1.6946151050224330e+01 8.6287950879756874e+00 2.0289617381984396e+01 +7560 1 0.0 2.1703065464202997e+01 8.1061396181745078e+00 1.7968385231615329e+01 +1527 1 0.0 2.0222945442638597e+01 1.1080229024798957e+01 2.0997797066996398e+01 +7558 2 0.0 2.0860635152468316e+01 7.7559225072322331e+00 1.8232590995120812e+01 +5590 2 0.0 1.7117092575456923e+01 9.4742006017118392e+00 2.3626803050178669e+01 +5591 1 0.0 1.7796977965360679e+01 8.8426747137348194e+00 2.4010017248094961e+01 +8477 1 0.0 2.2223874598061450e+01 7.8781995894190846e+00 2.3027552247683204e+01 +1245 1 0.0 2.1940998227047729e+01 1.0094173124991908e+01 2.4019690170207745e+01 +1243 2 0.0 2.1992046614882128e+01 9.1248723264485463e+00 2.4186574252140741e+01 +1917 1 0.0 1.7426602536502685e+01 9.9517802783401663e+00 2.6584319655107535e+01 +7010 1 0.0 2.2137760355491533e+01 9.2381777701577263e+00 2.7385221695331225e+01 +1916 1 0.0 1.7036881828656046e+01 1.0788600509291721e+01 2.5389732050396510e+01 +1915 2 0.0 1.7370250353865789e+01 1.0896591394452130e+01 2.6276845465154221e+01 +823 2 0.0 1.8321231079537800e+01 8.1698686001836993e+00 2.7488986896988202e+01 +708 1 0.0 1.9357346221933042e+01 7.9566098723591168e+00 2.5931581319934139e+01 +707 1 0.0 2.0307694755124061e+01 8.2252486894797965e+00 2.4695369440968133e+01 +1244 1 0.0 2.2253252433014026e+01 9.1143873352203162e+00 2.5174079392534228e+01 +706 2 0.0 1.9533647864394784e+01 7.6899757244950901e+00 2.4996889533420507e+01 +2392 2 0.0 2.0836479819115365e+01 8.8292777242123108e+00 3.2498534696593808e+01 +6047 1 0.0 1.7173006765853042e+01 1.0813450630951056e+01 3.0195771104408017e+01 +2393 1 0.0 2.0500380102249075e+01 9.7066395011390441e+00 3.2746533782085990e+01 +2394 1 0.0 2.0191897791499631e+01 8.6262659439890008e+00 3.1755842073626273e+01 +335 1 0.0 1.7988568193486955e+01 8.6864915602894293e+00 3.0577993316628312e+01 +5698 2 0.0 2.1872614963855131e+01 1.1334471182754935e+01 2.8494450463404885e+01 +824 1 0.0 1.8663306673488794e+01 8.2832411961647434e+00 2.8427977298953241e+01 +334 2 0.0 1.8849796338239429e+01 8.2258354041450836e+00 3.0298822049029745e+01 +5699 1 0.0 2.2224480469967446e+01 1.0587463852218262e+01 2.9034969097053246e+01 +5183 1 0.0 2.2294532313531313e+01 8.9661773882041924e+00 3.1246053715824633e+01 +4938 1 0.0 1.9200207964785001e+01 8.7776998716690251e+00 3.8300786600254881e+01 +3496 2 0.0 2.1282641574810665e+01 8.9575903316079302e+00 3.7860615505560261e+01 +2249 1 0.0 2.1650754766400176e+01 8.4491292875180886e+00 3.4162644464813980e+01 +528 1 0.0 1.8015306037992907e+01 1.0956485616890621e+01 3.4902448128297564e+01 +3497 1 0.0 2.1518166471917244e+01 8.7849603109467846e+00 3.6911429045892817e+01 +3498 1 0.0 2.1349949626150245e+01 9.8940722095691509e+00 3.7978398969991758e+01 +4207 2 0.0 1.7202801490434801e+01 9.0815712312321715e+00 3.5078709541646020e+01 +2248 2 0.0 2.2000957649044839e+01 8.2028756423546856e+00 3.5060620210472834e+01 +4208 1 0.0 1.6843024642494701e+01 9.2888649993858738e+00 3.5975942742579491e+01 +7802 1 0.0 1.7337657908993187e+01 9.3658167713918044e+00 3.8315587247401965e+01 +4794 1 0.0 1.9775625144373446e+01 1.0585697547520892e+01 4.1663354944593877e+01 +6472 2 0.0 1.7115394744910983e+01 8.6002936400696548e+00 4.1768746633415489e+01 +4793 1 0.0 1.9215277075216072e+01 1.1427488735195292e+01 4.0606941515173062e+01 +4792 2 0.0 1.9179885831681780e+01 1.0559494112959140e+01 4.0910966804692009e+01 +6473 1 0.0 1.7622126162350160e+01 9.1973316684143196e+00 4.1195749957246463e+01 +1690 2 0.0 2.0322748191159679e+01 1.1116023860994350e+01 4.3224118817078335e+01 +4937 1 0.0 1.8983857114073103e+01 9.2789068398625218e+00 3.9649766697937380e+01 +1691 1 0.0 2.0745888658886525e+01 1.0424868548074155e+01 4.3778219236341755e+01 +4936 2 0.0 1.8609193014919633e+01 8.6519829942127888e+00 3.9023904408230024e+01 +2929 2 0.0 2.1907998973845668e+01 7.5907247613059647e+00 4.2227912068640435e+01 +8151 1 0.0 1.7104324180589334e+01 9.6227953041378278e+00 4.3394684119738955e+01 +8150 1 0.0 1.7814305480312719e+01 1.0703504452202287e+01 4.4240680315811645e+01 +5538 1 0.0 2.1804650851023144e+01 7.6840208571400641e+00 3.8824671302128934e+01 +2150 1 0.0 1.8151681303632042e+01 1.3376580803179795e+01 -1.6547196624818494e-01 +2149 2 0.0 1.8844785901600723e+01 1.2784896269643719e+01 3.2537248799519591e-01 +7132 2 0.0 1.9929693811546905e+01 1.4035759732939590e+01 4.9183292641917138e+00 +7619 1 0.0 2.1783790721549185e+01 1.3119625851827495e+01 2.1341529570048907e+00 +2151 1 0.0 1.8363135557712141e+01 1.2438048476900967e+01 1.1656856286663824e+00 +7620 1 0.0 2.0658702067899387e+01 1.3489070556954644e+01 1.2366533721053208e+00 +7618 2 0.0 2.1538250733655090e+01 1.3827509422758720e+01 1.4586726438723305e+00 +6905 1 0.0 1.8319485374185085e+01 1.3935121531647557e+01 4.9025653916539911e+00 +6904 2 0.0 1.7354137019304105e+01 1.3647906098058900e+01 4.8147983174621363e+00 +8521 2 0.0 1.7044499641940163e+01 1.2508365692335929e+01 2.3488947195600227e+00 +7134 1 0.0 2.0377891491583053e+01 1.4855228562943417e+01 4.5469910637920714e+00 +8523 1 0.0 1.7118690490756034e+01 1.2813609859897724e+01 3.2532465737595517e+00 +6906 1 0.0 1.6815484883832983e+01 1.4434147742103448e+01 4.4918614868847655e+00 +8319 1 0.0 1.9567235716006216e+01 1.1777643204618098e+01 4.0235652015841721e+00 +6545 1 0.0 1.8526697066160192e+01 1.4836862332119109e+01 7.5122605430481304e+00 +7133 1 0.0 2.0397402479873680e+01 1.3715357767015988e+01 5.7657237281131390e+00 +3556 2 0.0 1.9597407820108330e+01 1.4566838832684894e+01 1.0244794712451247e+01 +5905 2 0.0 1.8620199470023312e+01 1.2905781830364136e+01 7.9511946332944667e+00 +3558 1 0.0 1.9133177490777641e+01 1.3915591529887109e+01 9.6956298551158859e+00 +5907 1 0.0 1.9334914892243944e+01 1.2127630077446083e+01 7.8236628849818821e+00 +5906 1 0.0 1.7735395566408592e+01 1.2500260584949119e+01 7.7147631257295632e+00 +6433 2 0.0 2.1957660180235752e+01 1.3922128461568546e+01 7.1683156499428611e+00 +7772 1 0.0 2.1871692618111815e+01 1.4313271269719779e+01 1.0594801118200403e+01 +6434 1 0.0 2.2289689622263573e+01 1.3008332194925419e+01 7.0990732963676280e+00 +7773 1 0.0 2.2077518708798472e+01 1.4198604878476786e+01 9.0177684654558963e+00 +2045 1 0.0 1.9071291817207676e+01 1.2028201126685076e+01 1.4045389709975799e+01 +2044 2 0.0 1.9277562950823029e+01 1.2925649922856751e+01 1.3747338772381369e+01 +2125 2 0.0 2.0489239388905595e+01 1.4473040271364855e+01 1.5699230456527633e+01 +2046 1 0.0 1.9687799083432626e+01 1.3486560775685513e+01 1.4447341529697852e+01 +8401 2 0.0 2.1250252146022046e+01 1.2813120690105247e+01 1.1996185317620517e+01 +2127 1 0.0 2.1423701816808084e+01 1.4580690769903558e+01 1.5830909100686622e+01 +8402 1 0.0 2.0473847100820414e+01 1.2753829432554113e+01 1.2662564805274913e+01 +2730 1 0.0 2.0648297659905701e+01 1.1810923271166702e+01 1.5749630550436052e+01 +8403 1 0.0 2.1272262367942712e+01 1.2027675503939399e+01 1.1429680664284577e+01 +5517 1 0.0 1.7303689972350156e+01 1.3506947541333407e+01 1.2375850435147592e+01 +2728 2 0.0 2.1656765685256243e+01 1.1886446714276859e+01 1.5688028543919270e+01 +3557 1 0.0 1.9836339579706834e+01 1.4120440825325028e+01 1.1084670273420798e+01 +2729 1 0.0 2.1833835401849640e+01 1.1965406357532594e+01 1.4704133772563290e+01 +3477 1 0.0 1.8446991979403613e+01 1.4602400010793779e+01 1.8126765333688809e+01 +314 1 0.0 1.8572248996515526e+01 1.1854977838416714e+01 1.9330578936756076e+01 +313 2 0.0 1.7811311082073068e+01 1.2455428970866835e+01 1.9068853073723488e+01 +3475 2 0.0 1.9082801771322163e+01 1.5304324551573025e+01 1.7916642845213659e+01 +315 1 0.0 1.7413325652367909e+01 1.2614232023259461e+01 1.9942313163348025e+01 +2735 1 0.0 2.1922823552462393e+01 1.1828740557316008e+01 1.9947320567306271e+01 +2126 1 0.0 2.0050589253936202e+01 1.4927127578261423e+01 1.6473180590298430e+01 +2613 1 0.0 2.0574427377610665e+01 1.2253251766516733e+01 2.2710819770777398e+01 +5135 1 0.0 1.9965620107856441e+01 1.3359669990087177e+01 2.4893753638251866e+01 +2611 2 0.0 2.1204619408551803e+01 1.1612923234722642e+01 2.2428234262768992e+01 +5136 1 0.0 1.8637407124170249e+01 1.3287667640677174e+01 2.4081594052751349e+01 +5134 2 0.0 1.9588526579517293e+01 1.3302556694214029e+01 2.3973016474247473e+01 +590 1 0.0 1.9853384945673099e+01 1.5077289619796440e+01 2.3292243888351834e+01 +2612 1 0.0 2.2039567185541756e+01 1.2156365965932043e+01 2.2466028020866283e+01 +5525 1 0.0 1.8718793729544061e+01 1.2362956886873343e+01 2.6840124215024019e+01 +892 2 0.0 1.7251151259573511e+01 1.2440332968299487e+01 2.2565452747427003e+01 +893 1 0.0 1.7424914022086263e+01 1.1519327086319207e+01 2.2872821694414689e+01 +5524 2 0.0 1.9314908784318128e+01 1.2652144135955322e+01 2.7546319181037568e+01 +7175 1 0.0 2.0899078443404310e+01 1.3835695174728759e+01 2.9016060820809795e+01 +2489 1 0.0 1.8632533372552782e+01 1.2474900016236822e+01 2.9586881976176056e+01 +2488 2 0.0 1.8434038627019238e+01 1.2385158208115877e+01 3.0500244451953812e+01 +8535 1 0.0 2.0833507044382522e+01 1.4615992916718742e+01 3.1357046184953063e+01 +7174 2 0.0 2.1073872553184120e+01 1.4674996663317017e+01 2.9532183887733691e+01 +8534 1 0.0 2.0488817075724999e+01 1.3549211988705705e+01 3.2434587812043219e+01 +6604 2 0.0 1.7447914783486087e+01 1.4702707226993374e+01 3.1412265537260140e+01 +6605 1 0.0 1.8313123932311580e+01 1.4706593798301085e+01 3.1861139695938316e+01 +2490 1 0.0 1.7843368037999529e+01 1.3044929525333565e+01 3.0946846429357173e+01 +235 2 0.0 2.0026148573427697e+01 1.1635450796902662e+01 3.2819490914195327e+01 +8533 2 0.0 2.0322998933757489e+01 1.4491709940269924e+01 3.2189572327734396e+01 +6606 1 0.0 1.6817123097342929e+01 1.5115872233878608e+01 3.2005959605467780e+01 +7176 1 0.0 2.1966674615760617e+01 1.4967352171179975e+01 2.9309255819453657e+01 +236 1 0.0 1.9517857552006710e+01 1.1745818005844306e+01 3.1947266188235385e+01 +6819 1 0.0 2.2262707191004196e+01 1.1790372357957789e+01 3.2744790239326719e+01 +5526 1 0.0 1.9883468981161634e+01 1.1877884449780478e+01 2.7770590988865536e+01 +527 1 0.0 1.7693689004803879e+01 1.2437638717477682e+01 3.5203069710224980e+01 +4478 1 0.0 2.1819502487550668e+01 1.1754148988484825e+01 3.7390734980399458e+01 +526 2 0.0 1.8447024782200920e+01 1.1781310747637866e+01 3.5148664729581810e+01 +6677 1 0.0 1.9469921317134599e+01 1.1873338404095966e+01 3.6588404075664016e+01 +237 1 0.0 1.9464985620762274e+01 1.1942796078565360e+01 3.3544043019073200e+01 +6380 1 0.0 2.1834719639117555e+01 1.4841782156830783e+01 3.8492523249398914e+01 +6678 1 0.0 1.9485018024404692e+01 1.2853058481658174e+01 3.7755028465384910e+01 +6379 2 0.0 2.0880910742832924e+01 1.5029041089945066e+01 3.8670321838822545e+01 +6676 2 0.0 2.0011784759591496e+01 1.2036228365688750e+01 3.7385732212925305e+01 +6273 1 0.0 1.6819031998945857e+01 1.4700202151791197e+01 3.4773606712360973e+01 +7863 1 0.0 2.1781421158434185e+01 1.1866126029556623e+01 4.2022086867977649e+01 +5684 1 0.0 1.7087451341934369e+01 1.4847086840107572e+01 4.2309477937671289e+01 +5186 1 0.0 2.1372862282607436e+01 1.4866558891474186e+01 4.2089145412852929e+01 +5683 2 0.0 1.7620971086080441e+01 1.4730324540340323e+01 4.1509996004849228e+01 +5097 1 0.0 2.0530684101164038e+01 1.3723804975340638e+01 4.0135005364420024e+01 +5096 1 0.0 1.9322849897011093e+01 1.3863480568534404e+01 4.1133548161736016e+01 +1692 1 0.0 1.9870037351150437e+01 1.1725862267225059e+01 4.3847402407535114e+01 +5095 2 0.0 2.0238758061172931e+01 1.3522217010367328e+01 4.1055545408441617e+01 +1198 2 0.0 1.6791309051051606e+01 1.4724931522440542e+01 4.4200218890296100e+01 +795 1 0.0 1.8481722972880164e+01 1.8632893041290409e+01 2.9077163363510561e+00 +794 1 0.0 1.9183442572410510e+01 1.8784709101000853e+01 1.5440217463591213e+00 +948 1 0.0 2.2336414459494080e+01 1.7443235571010099e+01 4.8930630968152311e+00 +4047 1 0.0 2.0322090884676982e+01 1.6769131477817393e+01 3.1294344239761069e+00 +4045 2 0.0 2.1149245429786550e+01 1.6255481287237014e+01 3.2387646387227820e+00 +3197 1 0.0 2.2216829886656978e+01 1.8198037918910984e+01 2.4500574522806087e+00 +793 2 0.0 1.9184062583011819e+01 1.8211627759126728e+01 2.3681043298554978e+00 +8636 1 0.0 1.7157635295174497e+01 1.7426995564471607e+01 1.1886332066845771e+00 +4046 1 0.0 2.1288534511722325e+01 1.5845581103818134e+01 2.3409383191184432e+00 +7616 1 0.0 2.0912368219908764e+01 1.7572520699509884e+01 6.9442593657289207e+00 +7182 1 0.0 1.9592841245134647e+01 1.9163644352177275e+01 9.2068340800762840e+00 +7615 2 0.0 2.0457698093944959e+01 1.7798681278247823e+01 7.7411928101726897e+00 +7617 1 0.0 1.9746275884493276e+01 1.7108630279101206e+01 7.8241221144000512e+00 +6544 2 0.0 1.8508545471274864e+01 1.5746646548935860e+01 7.1829693220250697e+00 +1647 1 0.0 1.7018227632073195e+01 1.7239763962771779e+01 8.1207110417214619e+00 +7181 1 0.0 1.8672012228125137e+01 1.8641127619940690e+01 1.0482938928930992e+01 +2781 1 0.0 1.8580009252205720e+01 1.6283328645156821e+01 1.0654460112807076e+01 +1879 2 0.0 2.2428407427572736e+01 1.7369613028804086e+01 9.5063400876061870e+00 +1880 1 0.0 2.1791704288562599e+01 1.7587750587640379e+01 8.7603675572592952e+00 +6546 1 0.0 1.8626924358819636e+01 1.5654514372648872e+01 6.2812359103318549e+00 +1881 1 0.0 2.2165843090597836e+01 1.6399772598916005e+01 9.5263031180322848e+00 +7003 2 0.0 1.9580347884006599e+01 1.6470192784261481e+01 1.4050294028946077e+01 +7005 1 0.0 1.9968292288518157e+01 1.7340040939916520e+01 1.4259787076171515e+01 +2780 1 0.0 1.8622696022141973e+01 1.6957695931981895e+01 1.2089153705443104e+01 +7004 1 0.0 2.0238099981709464e+01 1.5894202925247594e+01 1.4588623650306754e+01 +2779 2 0.0 1.8203645539912092e+01 1.6969717820591690e+01 1.1179729478484937e+01 +8104 2 0.0 2.1733847315652067e+01 1.8386705094210313e+01 1.4320476139303208e+01 +8106 1 0.0 2.1711091684634631e+01 1.8497155560935692e+01 1.3315062614022382e+01 +8105 1 0.0 2.1408442377560483e+01 1.9214079568213705e+01 1.4736070143676587e+01 +2399 1 0.0 1.7923717346433232e+01 1.6184303134463654e+01 1.4153472813482541e+01 +2398 2 0.0 1.6915853963874252e+01 1.6170342154499824e+01 1.4077774383903204e+01 +6772 2 0.0 2.1774344135395406e+01 1.8642283706191588e+01 1.1628269378283818e+01 +6774 1 0.0 2.1859390624871015e+01 1.7889735799314032e+01 1.0967393325790349e+01 +6773 1 0.0 2.0897980829222565e+01 1.8987357560582161e+01 1.1389230168388707e+01 +2629 2 0.0 1.7256097258921411e+01 1.8104707155852445e+01 1.7528473064170079e+01 +3274 2 0.0 2.1310334483953497e+01 1.9204861218061829e+01 2.0372486374177516e+01 +2631 1 0.0 1.7777590457137148e+01 1.7291538957904198e+01 1.7457369279940572e+01 +2630 1 0.0 1.7834986748230740e+01 1.8815275749138745e+01 1.7031455128080104e+01 +8447 1 0.0 2.2116137571540300e+01 1.6084560922871784e+01 2.1233383646111161e+01 +4201 2 0.0 2.0234853204328594e+01 1.6480873685269444e+01 2.0169450731293367e+01 +4203 1 0.0 1.9836625169671091e+01 1.6496878357573880e+01 2.1058842035562733e+01 +4202 1 0.0 2.0646255677669782e+01 1.7388633336927395e+01 2.0049289503973608e+01 +3476 1 0.0 1.9265121586131617e+01 1.5743554296841708e+01 1.8836395916270462e+01 +3276 1 0.0 2.1861451543236534e+01 1.9340186930135435e+01 1.9552964293004774e+01 +589 2 0.0 1.9500469283422181e+01 1.5999963492571112e+01 2.3219565348824926e+01 +1749 1 0.0 2.0716599152159219e+01 1.7504647916060140e+01 2.3390582671527440e+01 +591 1 0.0 1.8752683484044784e+01 1.6043626395761279e+01 2.3827175035815490e+01 +1649 1 0.0 2.1100444013630202e+01 1.7841933347864124e+01 2.5724456483905684e+01 +1648 2 0.0 2.1564041861904045e+01 1.8103475470621810e+01 2.6546410359641918e+01 +4117 2 0.0 1.7892820744145038e+01 1.6478072261500703e+01 2.5809059444191128e+01 +1747 2 0.0 2.1031530061068747e+01 1.8310146766489030e+01 2.3814941559460721e+01 +1748 1 0.0 2.1894482800682912e+01 1.8692986184144100e+01 2.3461625345439494e+01 +1650 1 0.0 2.1774207321651563e+01 1.9042769492275792e+01 2.6492826763384251e+01 +4118 1 0.0 1.8150272939357386e+01 1.7325596717094601e+01 2.6218572557867880e+01 +4119 1 0.0 1.7633645336460450e+01 1.5933483765564979e+01 2.6584810988800061e+01 +2367 1 0.0 2.0416025724346735e+01 1.6880496942934158e+01 2.9632426301181276e+01 +5926 2 0.0 1.7937428269030391e+01 1.8927139699820110e+01 3.1992559335062882e+01 +2366 1 0.0 2.1142318169793743e+01 1.7447650205634808e+01 2.8423739916244315e+01 +2365 2 0.0 2.0605985594943984e+01 1.7682212858713228e+01 2.9231208033320311e+01 +6456 1 0.0 1.9307424313147145e+01 1.8401181848104006e+01 2.8632629838171709e+01 +6454 2 0.0 1.8494773439398635e+01 1.8982240642016755e+01 2.8638615894004207e+01 +5927 1 0.0 1.8378337493129283e+01 1.8642552138800298e+01 3.1189137737270887e+01 +1870 2 0.0 2.1498183328321730e+01 1.8831053021702512e+01 3.2808493975990885e+01 +7905 1 0.0 1.7036271253254213e+01 1.7206685606224866e+01 3.2913501048614549e+01 +2938 2 0.0 1.6942171183171155e+01 1.5659102810663647e+01 2.8500750401870174e+01 +2940 1 0.0 1.7398469692392911e+01 1.5486126660633932e+01 2.9337665849790682e+01 +1871 1 0.0 2.1026061267300694e+01 1.9228994426557097e+01 3.2033133587276296e+01 +8506 2 0.0 2.0761772109542555e+01 1.6504403533377314e+01 3.4063785243683796e+01 +542 1 0.0 1.9344440252264217e+01 1.5888161109612223e+01 3.5489629822529935e+01 +8507 1 0.0 2.1067877976427962e+01 1.7260141236075992e+01 3.3592406222373711e+01 +8508 1 0.0 2.0701524211040578e+01 1.5810171192746971e+01 3.3419253133506231e+01 +665 1 0.0 1.8040596747281018e+01 1.7398446629570550e+01 3.6501463925639712e+01 +664 2 0.0 1.7404809004767312e+01 1.8140720062328416e+01 3.6270681426566625e+01 +4626 1 0.0 1.9208608719109279e+01 1.8818038364653372e+01 3.4793879648034803e+01 +4646 1 0.0 2.0287506706580253e+01 1.8086257950293877e+01 3.8603161269587218e+01 +2860 2 0.0 2.0906827834234502e+01 1.9113764943517126e+01 3.7093235524850797e+01 +2861 1 0.0 2.0410724287150448e+01 1.9051588588213036e+01 3.6263330060412173e+01 +541 2 0.0 1.8837696769399322e+01 1.5723917136352810e+01 3.6393315841798426e+01 +666 1 0.0 1.6924963860563867e+01 1.7823328917602570e+01 3.5495386588241615e+01 +543 1 0.0 1.9486174194397481e+01 1.5749376493033559e+01 3.7110875340350901e+01 +8456 1 0.0 1.7476839124003490e+01 1.8764300649780317e+01 4.1404530162566701e+01 +6381 1 0.0 2.0856644710445416e+01 1.5949038405224321e+01 3.9037697721164804e+01 +2624 1 0.0 1.8499047898205326e+01 1.7248662329729108e+01 3.9930786131974685e+01 +4647 1 0.0 2.0749269098554127e+01 1.8109371611274412e+01 4.0034758693337736e+01 +4645 2 0.0 2.0298733412180944e+01 1.7508428437929357e+01 3.9403267626971655e+01 +5731 2 0.0 2.1812266629969230e+01 1.8329031904651302e+01 4.2198322066109654e+01 +5733 1 0.0 2.1579150920699234e+01 1.7399130875983797e+01 4.2430886583961538e+01 +2623 2 0.0 1.7651000898787135e+01 1.7249755293533518e+01 4.0382168823501772e+01 +5685 1 0.0 1.7703869043610279e+01 1.5651822356689838e+01 4.1190397559276064e+01 +2625 1 0.0 1.7012450784936565e+01 1.7307943333367326e+01 3.9610327734368610e+01 +5185 2 0.0 2.1991893352913042e+01 1.5633496667259607e+01 4.2240947625303136e+01 +301 2 0.0 1.7855730826142327e+01 2.0353062728525323e+01 2.9767614816465338e-01 +31 2 0.0 1.8673519879988646e+01 2.1992630795684747e+01 3.0449002931644009e+00 +7377 1 0.0 2.0837378142699063e+01 2.0953194332470456e+01 5.0641852731183179e-01 +8061 1 0.0 1.7624362875839857e+01 2.2247686205117507e+01 3.8660428991738527e-01 +7375 2 0.0 2.0996650688681502e+01 2.1042974174873333e+01 1.4481803031985510e+00 +7376 1 0.0 2.0206534214310530e+01 2.1563604608922528e+01 1.8408227696108312e+00 +7494 1 0.0 2.1562099722151657e+01 2.0624117553544828e+01 4.0384801813800193e+00 +33 1 0.0 1.8307419767873494e+01 2.2897837321958281e+01 2.7467268359063461e+00 +8059 2 0.0 1.7640793100460950e+01 2.3178456948955048e+01 4.6908454223396234e-01 +4282 2 0.0 1.7292027158342087e+01 1.9689683093723161e+01 4.0299672698237465e+00 +7493 1 0.0 2.0340724737898519e+01 1.9716472472935255e+01 4.0950187002367544e+00 +4284 1 0.0 1.7763418644665592e+01 2.0544335238943216e+01 3.7521057899735348e+00 +4283 1 0.0 1.7268379037438482e+01 1.9743197996867980e+01 5.0258217149124818e+00 +7492 2 0.0 2.0818008636633792e+01 2.0413157466606393e+01 4.6278425450366099e+00 +32 1 0.0 1.9247124790350775e+01 2.2294060608573016e+01 3.7909423753056304e+00 +303 1 0.0 1.7169232513439223e+01 1.9676637462447299e+01 9.0685748794832599e-02 +3198 1 0.0 2.2142167948976297e+01 1.9709482595440718e+01 1.9706617176982051e+00 +4164 1 0.0 2.0710458481445983e+01 2.3203983514575693e+01 5.1195876298776168e+00 +4474 2 0.0 2.1602518500908740e+01 2.2332461106202643e+01 1.0738971432502234e+01 +1422 1 0.0 1.8107218125301955e+01 2.0525823396296538e+01 6.9923576155565215e+00 +1420 2 0.0 1.7140386056563614e+01 2.0494040176115117e+01 6.8601281313757587e+00 +4476 1 0.0 2.1933986022894221e+01 2.1731349354442592e+01 9.9725861337719195e+00 +2963 1 0.0 2.0624913204344015e+01 2.0528214640745727e+01 6.5173381017959908e+00 +4412 1 0.0 1.8727422344183559e+01 2.1127586135547308e+01 1.0432620544157052e+01 +2964 1 0.0 2.0170288621826248e+01 2.1878128759511714e+01 6.9907766128442157e+00 +7427 1 0.0 2.1782522082606608e+01 2.0931465357824802e+01 8.0751277266501376e+00 +1421 1 0.0 1.6893980521129997e+01 1.9623649598907772e+01 7.1984481447000874e+00 +2962 2 0.0 2.0194867388836769e+01 2.0981581784903547e+01 7.2699701773715404e+00 +4411 2 0.0 1.8759907917635552e+01 2.2036714727171287e+01 1.0832910626739492e+01 +7180 2 0.0 1.9299487112159923e+01 1.9403850904654171e+01 1.0127990541851988e+01 +4162 2 0.0 1.9822863286740940e+01 2.3095448817401845e+01 5.5261949236170924e+00 +4475 1 0.0 2.1711907775477638e+01 2.3202236049233893e+01 1.0371801345834413e+01 +7428 1 0.0 2.2357555768837631e+01 1.9858847874839494e+01 8.9937806875057706e+00 +3128 1 0.0 2.1426737749229002e+01 2.1337214083472105e+01 1.5227019396675473e+01 +6529 2 0.0 1.7141532800308227e+01 2.1655371676378103e+01 1.3144076325028063e+01 +3210 1 0.0 2.1985343167969511e+01 2.2299825864026914e+01 1.2474873909730659e+01 +3127 2 0.0 2.1193187262721846e+01 2.0842102305044452e+01 1.5993722036823332e+01 +6111 1 0.0 1.7811902577620693e+01 2.0996460323284925e+01 1.4948233842753057e+01 +6110 1 0.0 1.9338129821240635e+01 2.0849945043868214e+01 1.5581135348183455e+01 +6531 1 0.0 1.7951030957638590e+01 2.1786967227126038e+01 1.2552108130682230e+01 +6109 2 0.0 1.8403556423428167e+01 2.0531350358597418e+01 1.5629482270978405e+01 +3208 2 0.0 2.1935469910346626e+01 2.2188214876907672e+01 1.3476314608046115e+01 +3209 1 0.0 2.1282527002741531e+01 2.2943193010509642e+01 1.3693390863243694e+01 +4413 1 0.0 1.9768024711461287e+01 2.2282294131223683e+01 1.0851031600287577e+01 +2157 1 0.0 1.8129820242619523e+01 2.2000108778205053e+01 1.7307219127229740e+01 +6744 1 0.0 2.1846860786530833e+01 2.3150736211713824e+01 1.8432526223763400e+01 +4786 2 0.0 1.9351012241705494e+01 2.1628955141681498e+01 2.0404119518206901e+01 +4787 1 0.0 1.8797743750566568e+01 2.1633469522463979e+01 1.9618416246295883e+01 +4788 1 0.0 2.0140895857587548e+01 2.1036985875327495e+01 2.0355115418110049e+01 +3129 1 0.0 2.1509657330296456e+01 2.1341108229961200e+01 1.6810225915309317e+01 +2155 2 0.0 1.7875187235818107e+01 2.2397613339748634e+01 1.8158880081210036e+01 +6742 2 0.0 2.2299072378359611e+01 2.2453652767025392e+01 1.7900456019791275e+01 +693 1 0.0 1.8262786134205410e+01 2.1694355485605229e+01 2.1917881048620199e+01 +3275 1 0.0 2.1875648582156611e+01 1.9425187895597325e+01 2.1156625677248798e+01 +3637 2 0.0 1.8779381539598401e+01 2.0168219988595389e+01 2.4619792428522327e+01 +8109 1 0.0 2.0861271084005740e+01 2.2838832184697058e+01 2.5402206081515736e+01 +3639 1 0.0 1.9459522317371096e+01 1.9458564259996486e+01 2.4495867417574502e+01 +3638 1 0.0 1.8337537688863776e+01 2.0303616912368419e+01 2.3768584661684592e+01 +8108 1 0.0 1.9897377658334911e+01 2.1620156990413648e+01 2.5449326986546389e+01 +691 2 0.0 1.7688556699038411e+01 2.1710242595510657e+01 2.2734187259065859e+01 +8107 2 0.0 2.0199098672348438e+01 2.2387030488997492e+01 2.5930138022944437e+01 +8622 1 0.0 1.7319791549590697e+01 2.0570574994495352e+01 2.5946664847719369e+01 +692 1 0.0 1.6849744608083427e+01 2.1696867441792726e+01 2.2262598622615737e+01 +603 1 0.0 1.9135710286063837e+01 2.2718084578250366e+01 2.9046015953860376e+01 +5437 2 0.0 2.1077920830657416e+01 2.0487944409918331e+01 3.0258795403168186e+01 +5439 1 0.0 2.0493817567437098e+01 2.0943347109971707e+01 2.9600480180749564e+01 +602 1 0.0 1.9875778090146746e+01 2.2259399567187089e+01 2.7730869693575126e+01 +601 2 0.0 1.9531902252539865e+01 2.1930144943437377e+01 2.8608058345313154e+01 +5438 1 0.0 2.1895763913378428e+01 2.0606757909195942e+01 2.9775555154489236e+01 +5 1 0.0 2.1644113068765865e+01 2.2008456769542072e+01 3.1451460736701755e+01 +6 1 0.0 2.0841394508411387e+01 2.3108650861226597e+01 3.2310708793181860e+01 +6455 1 0.0 1.8897671440487485e+01 1.9893331659802691e+01 2.8531155233613418e+01 +4 2 0.0 2.1732949562080595e+01 2.2759007502354248e+01 3.2066273865739774e+01 +5928 1 0.0 1.7146045319700328e+01 1.9448550109491212e+01 3.1800083107795519e+01 +6086 1 0.0 1.6819783263486332e+01 2.3228692273643517e+01 2.9876550049249385e+01 +6845 1 0.0 1.7655604944980208e+01 2.0268940384231840e+01 3.4669748385809129e+01 +154 2 0.0 1.7541187419333362e+01 2.0545443358808484e+01 3.8105406132782150e+01 +1313 1 0.0 1.7528635670991807e+01 2.2621039615490915e+01 3.5057552714908212e+01 +6844 2 0.0 1.6804119164519008e+01 2.0681280972936626e+01 3.4673272318801665e+01 +155 1 0.0 1.7540392096150249e+01 1.9584298825986391e+01 3.7958579391344159e+01 +2862 1 0.0 2.1095212982464531e+01 2.0112392144140358e+01 3.7204736816275684e+01 +4624 2 0.0 1.9501755342337230e+01 1.9698683475483005e+01 3.4631000516815163e+01 +156 1 0.0 1.8177689577149096e+01 2.0791543684966761e+01 3.7395197750833020e+01 +4625 1 0.0 2.0266735595943441e+01 1.9592172864991667e+01 3.4035889014047072e+01 +4084 2 0.0 2.1194216795523168e+01 2.1965028098833130e+01 3.7656157299021189e+01 +4085 1 0.0 2.1637096760262480e+01 2.2575773008154414e+01 3.7050312467953219e+01 +4086 1 0.0 2.1815636871101738e+01 2.1688292590567578e+01 3.8385999135533467e+01 +4572 1 0.0 1.9315905738880602e+01 2.3274115865520024e+01 3.8008524855643316e+01 +2716 2 0.0 1.7381832696260307e+01 2.1800291372434337e+01 4.0435618177163818e+01 +4813 2 0.0 2.0273905211881800e+01 2.0122446830731967e+01 4.3275466010267763e+01 +2718 1 0.0 1.7303994435445009e+01 2.0953923407276534e+01 4.0904728541715201e+01 +2717 1 0.0 1.7219462094451462e+01 2.1514180036389142e+01 3.9462971796289352e+01 +4814 1 0.0 2.0821814390330289e+01 1.9417206289695834e+01 4.2829040648680149e+01 +4815 1 0.0 2.0283449337508397e+01 2.0762535725610569e+01 4.2585217093093689e+01 +8455 2 0.0 1.7146103093309144e+01 1.9548281085967972e+01 4.1928465916926896e+01 +6312 1 0.0 1.8515347918517158e+01 2.3048080840210773e+01 4.1030530273675623e+01 +302 1 0.0 1.8427051148150099e+01 2.0375217035330351e+01 4.4089049733774388e+01 +7054 2 0.0 2.2456831990083533e+01 2.6170829583925038e+01 3.4706487707837610e+00 +1034 1 0.0 1.9418652756312792e+01 2.7244653320659864e+01 4.2382081141545358e+00 +1033 2 0.0 1.9365743404683563e+01 2.6545687189602955e+01 3.5966410783701717e+00 +1957 2 0.0 1.7679660843296094e+01 2.6495858322378123e+01 1.3288993422627817e+00 +1959 1 0.0 1.7658834455430053e+01 2.5721217250593885e+01 7.5099117065117316e-01 +6862 2 0.0 1.6893899727965444e+01 2.4819842813955670e+01 5.1221902767742984e+00 +1958 1 0.0 1.7942059427141668e+01 2.6155016496066434e+01 2.1796115555788558e+00 +1035 1 0.0 2.0254452876579823e+01 2.6377071160719165e+01 3.3577367641764289e+00 +6492 1 0.0 2.1560728101195121e+01 2.7206717608969278e+01 -1.6482197372050350e-01 +897 1 0.0 1.7261444277219315e+01 2.3758343070841864e+01 8.9001665253462523e+00 +4954 2 0.0 1.9356877998223894e+01 2.5351073943881826e+01 7.3850651184921956e+00 +4955 1 0.0 1.8768253824980789e+01 2.6069675558593758e+01 7.1281299209495641e+00 +4956 1 0.0 1.8903943902423034e+01 2.4794708495248667e+01 8.1751446537765915e+00 +4163 1 0.0 1.9657997419873887e+01 2.3972556887921854e+01 5.9245139200087635e+00 +384 1 0.0 2.0792591108871214e+01 2.6642908117267591e+01 1.0520913052611638e+01 +5725 2 0.0 2.2381825336053062e+01 2.5238335791683085e+01 6.7971395198240678e+00 +895 2 0.0 1.7873508745815236e+01 2.4221254595370500e+01 9.5072573275347931e+00 +1216 2 0.0 2.1607513751461919e+01 2.5346815440862425e+01 9.6059308938046151e+00 +1217 1 0.0 2.1484986395331291e+01 2.5452416141820656e+01 8.5828923955836380e+00 +5727 1 0.0 2.1524900262360767e+01 2.5058653497999671e+01 6.4715767375060507e+00 +896 1 0.0 1.8091225960402035e+01 2.3412353875254681e+01 1.0060997998861605e+01 +6864 1 0.0 1.7832394644813071e+01 2.4906904288629782e+01 5.2811540218749800e+00 +7102 2 0.0 2.0030976045378832e+01 2.4508311755564943e+01 1.4533861635131355e+01 +7104 1 0.0 2.0538725741126946e+01 2.5293849153071456e+01 1.4678850732915064e+01 +407 1 0.0 1.7339480130783837e+01 2.6301072267960844e+01 1.3357487831668038e+01 +7103 1 0.0 1.9140578744742829e+01 2.4837726024809918e+01 1.4414720719551855e+01 +1057 2 0.0 2.1904923615049498e+01 2.6440414026681655e+01 1.6205641565447678e+01 +382 2 0.0 2.0224283257982286e+01 2.7183454128889196e+01 1.1140838198201427e+01 +408 1 0.0 1.7097360921151136e+01 2.6777882585633723e+01 1.4800946062511224e+01 +406 2 0.0 1.7476506602818837e+01 2.6015134194128656e+01 1.4297870398397752e+01 +383 1 0.0 2.0642409861682058e+01 2.7067588561603220e+01 1.2040911006043149e+01 +5866 2 0.0 1.8700110366841422e+01 2.6081178348417733e+01 2.0272157929204909e+01 +5867 1 0.0 1.8493782079849826e+01 2.5878599039599393e+01 2.1218964028352509e+01 +873 1 0.0 2.1035113265308169e+01 2.5383810859763948e+01 1.9202994008569650e+01 +871 2 0.0 2.1490155240610640e+01 2.4632131630892324e+01 1.9597267901939688e+01 +6477 1 0.0 1.7899254363327913e+01 2.5454310129197790e+01 1.8625889713733322e+01 +872 1 0.0 2.1050402598664725e+01 2.4661307170484530e+01 2.0509675610255464e+01 +6475 2 0.0 1.7846183335818505e+01 2.5245565393785920e+01 1.7691177580147130e+01 +710 1 0.0 1.8642533492235962e+01 2.7095571827156117e+01 1.7047828296334149e+01 +5868 1 0.0 1.8560329732200266e+01 2.7042161472117925e+01 2.0186357955350228e+01 +1059 1 0.0 2.2018616536263597e+01 2.7195585392885505e+01 1.6802937533066483e+01 +6476 1 0.0 1.6940868459235595e+01 2.5423686605775629e+01 1.7434096475972055e+01 +2156 1 0.0 1.8219788704515189e+01 2.3345346589956367e+01 1.8158062211920964e+01 +7894 2 0.0 2.0893906266399330e+01 2.4859572378280113e+01 2.2395979833407637e+01 +232 2 0.0 2.2095520448392104e+01 2.4413045049873087e+01 2.5605079461039505e+01 +233 1 0.0 2.1493609624016429e+01 2.4942129662836912e+01 2.6250809308829307e+01 +2054 1 0.0 1.8701721484989747e+01 2.6377786167017792e+01 2.5972592377529232e+01 +7284 1 0.0 1.7692198543602071e+01 2.5484370192610580e+01 2.3536242617308094e+01 +8215 2 0.0 1.8305574199617407e+01 2.4542359256991830e+01 2.6753755153985640e+01 +7895 1 0.0 2.0021018325838984e+01 2.4884240154382368e+01 2.2800338834839565e+01 +8216 1 0.0 1.7410318456733773e+01 2.4261630116419866e+01 2.6333572935904655e+01 +7896 1 0.0 2.1503555768852905e+01 2.5211206777979669e+01 2.3026049813003386e+01 +8217 1 0.0 1.8991684027789333e+01 2.3948465039018615e+01 2.6315748210142310e+01 +7282 2 0.0 1.7878582378084506e+01 2.5038621950464368e+01 2.2710526943794818e+01 +7283 1 0.0 1.7796046087850282e+01 2.4038095064854101e+01 2.2835676983772686e+01 +2053 2 0.0 1.8554558177220823e+01 2.7127165567026534e+01 2.5299546771401207e+01 +2314 2 0.0 2.0685358527493332e+01 2.5900692787919361e+01 2.7394733847925178e+01 +2097 1 0.0 2.1079994529758661e+01 2.7105949355563627e+01 2.2619119334032515e+01 +2316 1 0.0 2.1125084999961079e+01 2.6784483919984073e+01 2.7285476779076824e+01 +7823 1 0.0 2.0709400938803999e+01 2.4777683246723996e+01 3.0913617212669585e+01 +7599 1 0.0 1.7976074605974670e+01 2.6994421198223726e+01 2.8711040439782838e+01 +1083 1 0.0 1.7075739391274503e+01 2.6289952179384784e+01 3.2604558379732069e+01 +259 2 0.0 1.9339342515330959e+01 2.3726277016339427e+01 3.2704010498488984e+01 +7598 1 0.0 1.7863351071775476e+01 2.5650264016965945e+01 2.8126293408388328e+01 +7822 2 0.0 2.0941832476451705e+01 2.4825777536060034e+01 2.9923934369330691e+01 +7597 2 0.0 1.7444652799385125e+01 2.6183272201841913e+01 2.8789434409720506e+01 +2315 1 0.0 2.0695889111874344e+01 2.5676719987151891e+01 2.8411157739336215e+01 +260 1 0.0 1.8790470015713844e+01 2.3515400359313734e+01 3.1878197820600601e+01 +6087 1 0.0 1.7398016617352898e+01 2.4734797518006069e+01 3.0137376470091066e+01 +7824 1 0.0 2.1900831246039886e+01 2.4724138625385248e+01 3.0004347450580759e+01 +6085 2 0.0 1.7531456752780727e+01 2.3764795166244109e+01 3.0368483663053272e+01 +4570 2 0.0 1.8807779060580813e+01 2.4004905397697769e+01 3.7680920181184348e+01 +3560 1 0.0 1.8717583403148456e+01 2.6791078310749544e+01 3.6436869397352069e+01 +7566 1 0.0 1.9976702464257542e+01 2.5765448675832143e+01 3.3531752945515819e+01 +7565 1 0.0 2.1510486140438410e+01 2.6174766612669409e+01 3.3220827704544547e+01 +1312 2 0.0 1.7897357132725929e+01 2.3538155282761217e+01 3.4932306761547494e+01 +4571 1 0.0 1.8060139223351353e+01 2.4152854117120501e+01 3.8257114528615432e+01 +1314 1 0.0 1.8361377233388147e+01 2.3776816892444153e+01 3.5768576190989307e+01 +7564 2 0.0 2.0591963409099165e+01 2.6548234411582015e+01 3.3477200179515819e+01 +261 1 0.0 1.8697427730053580e+01 2.3477568573032265e+01 3.3449188130824439e+01 +3561 1 0.0 2.0021024497739422e+01 2.6939844734403724e+01 3.5529281151384964e+01 +8577 1 0.0 1.9716472181478018e+01 2.5212933263811728e+01 3.9991040711090378e+01 +6310 2 0.0 1.9310102547709512e+01 2.3588717043764756e+01 4.1143219054379088e+01 +4449 1 0.0 1.8222953294573486e+01 2.5563696203912922e+01 4.1639112653063989e+01 +4486 2 0.0 2.0810742958957348e+01 2.4048185643865583e+01 4.3624169290692720e+01 +1671 1 0.0 1.6957779503337576e+01 2.6625677655077311e+01 3.9657185407276970e+01 +8575 2 0.0 1.9879376500031942e+01 2.6144151183003810e+01 3.9700604667233208e+01 +2682 1 0.0 2.1651038684062467e+01 2.6174201854819596e+01 4.0809535233088354e+01 +2681 1 0.0 2.2143441449362328e+01 2.6522834977721505e+01 4.2188902911892484e+01 +6311 1 0.0 1.9857430397691093e+01 2.3413771062230065e+01 4.1901233069781483e+01 +6490 2 0.0 2.0952656889342194e+01 2.6777776772908300e+01 4.3756984880198715e+01 +4487 1 0.0 2.0943274036449942e+01 2.5104519040878223e+01 4.3683627529101841e+01 +4447 2 0.0 1.7417121392381507e+01 2.6097295376822942e+01 4.1783345373996653e+01 +4448 1 0.0 1.6923119723938068e+01 2.5557402441228621e+01 4.2443644805100050e+01 +8576 1 0.0 1.9618068316046394e+01 2.6091441491977623e+01 3.8790103215070303e+01 +4488 1 0.0 2.0026003435806551e+01 2.3899789242454055e+01 4.4230747390187972e+01 +798 1 0.0 2.2446172167612772e+01 2.9741025351003152e+01 4.6522683559834876e-01 +4619 1 0.0 2.0486564745197818e+01 2.9878460688228053e+01 9.1172946429116553e-01 +7400 1 0.0 1.8597968404511210e+01 2.8359658191655363e+01 1.9515545879669625e+00 +7401 1 0.0 1.9353512071287373e+01 2.9116802193467414e+01 3.0816428161142033e+00 +5181 1 0.0 1.8081043441848340e+01 3.0849852226035342e+01 -2.2746479065336606e-01 +6290 1 0.0 1.7448073237639388e+01 3.0123137930583582e+01 3.3724301012775877e+00 +4618 2 0.0 2.0908506730804742e+01 3.0609017043591692e+01 4.4619344296394137e-01 +7399 2 0.0 1.8935109283521879e+01 2.9242639946966598e+01 2.2422248984894653e+00 +5180 1 0.0 1.6867566839877984e+01 2.9802525338696178e+01 -1.3413313144013900e-01 +1504 2 0.0 1.8175119249244688e+01 2.7861015618904293e+01 6.7601692266421649e+00 +1434 1 0.0 2.1354009832780360e+01 2.9338914054925109e+01 1.0380791185492775e+01 +6099 1 0.0 1.7606777795485986e+01 3.0478227449928440e+01 1.0287748816824800e+01 +1505 1 0.0 1.8206912009729731e+01 2.8099454180842141e+01 7.7251667428105240e+00 +1432 2 0.0 2.2007054141106522e+01 2.9818705071958178e+01 9.7861091478600013e+00 +5499 1 0.0 1.9824519420862032e+01 2.9069400213583297e+01 6.2440727606303152e+00 +2772 1 0.0 1.8917699417745194e+01 2.8028053332290153e+01 1.0096975798551624e+01 +2771 1 0.0 1.7322104080915711e+01 2.8139228537252066e+01 1.0123587688799033e+01 +2770 2 0.0 1.8083765755667844e+01 2.8449694493879079e+01 9.6351662429237859e+00 +5498 1 0.0 2.0327350186985278e+01 3.0344268690401734e+01 5.7725541685985808e+00 +1506 1 0.0 1.7283420328790914e+01 2.8024083173860355e+01 6.4833857010929323e+00 +5497 2 0.0 2.0546763831680380e+01 2.9390764833419485e+01 5.7355432655492695e+00 +7556 1 0.0 2.2311712358395670e+01 2.8838865105690584e+01 5.5613221900914542e+00 +1433 1 0.0 2.2453956590083592e+01 2.9146519336676420e+01 9.1941583990422160e+00 +3213 1 0.0 1.9559687322719292e+01 3.0266512063020876e+01 1.3959901548046290e+01 +711 1 0.0 1.8555971873732378e+01 2.8503604045962913e+01 1.6210499368668650e+01 +7188 1 0.0 2.1262355567548752e+01 2.8672187501854378e+01 1.3655835413537369e+01 +3482 1 0.0 1.7384200088376939e+01 2.9886954612902692e+01 1.4332888703414790e+01 +3483 1 0.0 1.8080469071441655e+01 3.0389077259101242e+01 1.5665051090942127e+01 +3211 2 0.0 2.0440966163023127e+01 3.0456656453792593e+01 1.3590956047659002e+01 +3481 2 0.0 1.8142624745521921e+01 2.9761904056552048e+01 1.4945925264736861e+01 +7187 1 0.0 2.2183993166095433e+01 2.7624651256342492e+01 1.4381216878880130e+01 +7186 2 0.0 2.1880437740905563e+01 2.7947368559930286e+01 1.3499235679556236e+01 +3212 1 0.0 2.1064495927762579e+01 3.0911860844400618e+01 1.4225197794795847e+01 +1666 2 0.0 1.9551810356243781e+01 3.0359541951788756e+01 2.1244011428044111e+01 +885 1 0.0 1.7853283009754836e+01 2.8871043809451422e+01 1.8872517857196225e+01 +4306 2 0.0 2.1316204216828623e+01 2.9390871462668024e+01 1.7543236814238938e+01 +883 2 0.0 1.7640230344269987e+01 2.8912451255319251e+01 1.9816095463573291e+01 +884 1 0.0 1.8404048102811842e+01 2.9477123041597132e+01 2.0215294244817425e+01 +4307 1 0.0 2.0384001275786034e+01 2.9192774148854653e+01 1.7370215618415958e+01 +709 2 0.0 1.8608241106974763e+01 2.8048198190216809e+01 1.7092690983625857e+01 +4308 1 0.0 2.1336835908992789e+01 3.0320283997753503e+01 1.7236012936770660e+01 +6398 1 0.0 2.2110182693530678e+01 2.8516692975270164e+01 1.9043124356896779e+01 +6399 1 0.0 2.2002477263354958e+01 2.8146814593766997e+01 2.0611345859128679e+01 +7481 1 0.0 1.6916453713668389e+01 2.8329727030183275e+01 2.1757531697471347e+01 +467 1 0.0 2.2371901845060620e+01 3.0585290787031212e+01 2.1521880326223403e+01 +4855 2 0.0 2.0306265421258452e+01 3.0056863008527134e+01 2.4263829508783402e+01 +2095 2 0.0 2.1702863681279219e+01 2.7869028710799487e+01 2.2638661278310078e+01 +4856 1 0.0 2.1232694631292940e+01 3.0313542441736338e+01 2.4106347185707005e+01 +3751 2 0.0 1.9567859676718449e+01 3.0699819891239724e+01 2.7038982244185156e+01 +5646 1 0.0 1.6978582956016041e+01 2.8202555243488057e+01 2.5931715140616721e+01 +2055 1 0.0 1.9438289724118835e+01 2.7434019024067059e+01 2.5136714400031146e+01 +2096 1 0.0 2.1182067705423425e+01 2.8582410787078995e+01 2.3091130817597172e+01 +4857 1 0.0 2.0044605770248065e+01 3.0186824632856332e+01 2.5230567519334503e+01 +4277 1 0.0 2.1248735729919701e+01 3.1111442702451946e+01 2.7325317141775656e+01 +1667 1 0.0 1.9670843783666363e+01 3.0279622781888857e+01 2.2204746093127344e+01 +4233 1 0.0 2.0396274834424851e+01 2.7876123682229277e+01 3.2281311604835622e+01 +3756 1 0.0 1.8079659950058950e+01 2.9253411714615922e+01 2.9575031667919713e+01 +4232 1 0.0 2.0712379002093765e+01 2.9244747819706312e+01 3.1777164328503520e+01 +3755 1 0.0 1.9445783964785043e+01 2.8614505867719959e+01 2.9917748585968297e+01 +3754 2 0.0 1.8862212480702947e+01 2.8835110996501975e+01 2.9149295527766995e+01 +4231 2 0.0 2.0731160301823223e+01 2.8344707931714922e+01 3.1462008172293640e+01 +5044 2 0.0 1.9880436150125369e+01 3.0961637916584380e+01 3.2844551911090903e+01 +3752 1 0.0 1.9181879469701197e+01 3.0155796933408844e+01 2.7764874654687162e+01 +3363 1 0.0 1.8826098996471444e+01 2.8863285551839478e+01 3.5694327369047031e+01 +3362 1 0.0 1.7631452627683604e+01 2.9739968499671718e+01 3.5127565305294439e+01 +904 2 0.0 2.1717169069403706e+01 2.9070039388743439e+01 3.7463268879310604e+01 +3015 1 0.0 2.1863057945149240e+01 3.0919841077586955e+01 3.7977289270390102e+01 +906 1 0.0 2.2213179576659766e+01 2.9024222437204717e+01 3.8358914843939800e+01 +5045 1 0.0 1.9291726578754439e+01 3.0474200858112773e+01 3.3448690872744407e+01 +3361 2 0.0 1.8522189054117252e+01 2.9779558260584992e+01 3.5417019491459371e+01 +5877 1 0.0 1.8794573923074847e+01 3.1102747780241131e+01 3.7081139377398699e+01 +5876 1 0.0 1.8617831654032098e+01 3.1033050488111069e+01 3.8589125328294728e+01 +905 1 0.0 2.0992117792244631e+01 2.8384626293459092e+01 3.7546421887652770e+01 +3559 2 0.0 1.9490300273397995e+01 2.7334304881128357e+01 3.6262244781395339e+01 +3577 2 0.0 1.8870137903059977e+01 2.8370842336937287e+01 4.2672134587464683e+01 +8177 1 0.0 1.8662449247680222e+01 2.9710008391898484e+01 4.0929775987046284e+01 +8176 2 0.0 1.8484892877149889e+01 3.0534072038322492e+01 4.0356831799035774e+01 +3578 1 0.0 1.8344969018833432e+01 2.9117776665740813e+01 4.3008432017787172e+01 +8178 1 0.0 1.7529349519457949e+01 3.0703820355584543e+01 4.0527256223185447e+01 +6491 1 0.0 2.0375383668483650e+01 2.7508126737502057e+01 4.3505374113221038e+01 +3579 1 0.0 1.8195270710165996e+01 2.7660442486423680e+01 4.2461016194976452e+01 +5179 2 0.0 1.7452372541776324e+01 3.0321643607285214e+01 4.3937556111032976e+01 +8210 1 0.0 1.8636279132070833e+01 3.3235159781652747e+01 3.7073974491848487e+00 +4661 1 0.0 2.2021031721909708e+01 3.3855643634404245e+01 9.0419222425003509e-01 +8209 2 0.0 1.9458874956206898e+01 3.3428316946425362e+01 4.1630476244858814e+00 +8211 1 0.0 1.9384458483746258e+01 3.2980726496617251e+01 5.0459407154525380e+00 +8463 1 0.0 2.0741352426899823e+01 3.3035337535184716e+01 3.0787049256579406e+00 +8461 2 0.0 2.1381849825693401e+01 3.2934906086178401e+01 2.3646163537793923e+00 +1685 1 0.0 1.7709167133572365e+01 3.2940890115842201e+01 1.3404682074801733e+00 +1684 2 0.0 1.7223575820348803e+01 3.2663912912202598e+01 2.1208065746818239e+00 +4660 2 0.0 2.2382456823069870e+01 3.4381029586491991e+01 1.1585467134205740e-01 +4503 1 0.0 2.0269075038610939e+01 3.5107837205123708e+01 4.4247926026459448e+00 +4620 1 0.0 2.0817454774874413e+01 3.1433927767482825e+01 9.6714172253990993e-01 +8462 1 0.0 2.2217162571263646e+01 3.3123453532930064e+01 2.8600741668082339e+00 +3150 1 0.0 1.8174717900852922e+01 3.1981428044393610e+01 7.0154605685504032e+00 +8141 1 0.0 2.1124185151543536e+01 3.3009475694859972e+01 8.8357472783087996e+00 +3149 1 0.0 1.9732987355879150e+01 3.1868635964248654e+01 7.2268885536290224e+00 +7368 1 0.0 2.0043944053449486e+01 3.4798561235158601e+01 9.4940146428863894e+00 +8142 1 0.0 2.1574242312177251e+01 3.1438866528045285e+01 8.7311512612872964e+00 +7366 2 0.0 2.0630815699460271e+01 3.4410968204164860e+01 1.0205096719024072e+01 +3148 2 0.0 1.9063815594702479e+01 3.1909804623925297e+01 6.5277163993231939e+00 +8140 2 0.0 2.1477181812925075e+01 3.2291340140388265e+01 8.2417687811018077e+00 +6097 2 0.0 1.7289236510815439e+01 3.1412262343437799e+01 1.0368271447281179e+01 +6098 1 0.0 1.8107500824005321e+01 3.1950718350078539e+01 1.0660472944739011e+01 +3293 1 0.0 1.6838898996035500e+01 3.2150184583065190e+01 8.7346983593917020e+00 +7462 2 0.0 1.7332704436357243e+01 3.4473644625418544e+01 1.3290050143707779e+01 +7463 1 0.0 1.6951380088649294e+01 3.5181095429951455e+01 1.2779132661011237e+01 +6185 1 0.0 2.0006232113840905e+01 3.3323964284068566e+01 1.1254202595999789e+01 +7464 1 0.0 1.7577160713820934e+01 3.3863815180617337e+01 1.2608165214312780e+01 +5263 2 0.0 1.8456820557127500e+01 3.2105353715306073e+01 1.6225938497826366e+01 +6186 1 0.0 1.9792125618645677e+01 3.2174919244840979e+01 1.2468282973550759e+01 +6184 2 0.0 1.9511353101134262e+01 3.2564819912724545e+01 1.1643895278047140e+01 +5265 1 0.0 1.7949171195035461e+01 3.2928401677408473e+01 1.6109834715418767e+01 +1668 1 0.0 1.9653790588452146e+01 3.1293810041624614e+01 2.1093073784490684e+01 +6416 1 0.0 2.0480552891862487e+01 3.4082656270028892e+01 2.1239296024433614e+01 +3090 1 0.0 2.1445815833224270e+01 3.2431694154714783e+01 1.8550675168731853e+01 +3089 1 0.0 2.0028287787751765e+01 3.3155832781264444e+01 1.8777151919263954e+01 +3088 2 0.0 2.0655188856887335e+01 3.2818346097910926e+01 1.8116971451020394e+01 +5264 1 0.0 1.9106362671871786e+01 3.2197478487287057e+01 1.6906121647648632e+01 +3321 1 0.0 2.1682775559989135e+01 3.5126068827686311e+01 1.7113601406505218e+01 +6415 2 0.0 2.0473759962256832e+01 3.3368318419758317e+01 2.1995451655685535e+01 +3333 1 0.0 1.9812480187463098e+01 3.5136185950261115e+01 2.7079509961487041e+01 +3838 2 0.0 1.8035407979860661e+01 3.3091505436464296e+01 2.3921062920215434e+01 +3839 1 0.0 1.8838135361714730e+01 3.2667314166605678e+01 2.3465420389016412e+01 +2254 2 0.0 1.7704341389198479e+01 3.3006290809822737e+01 2.6927176270162061e+01 +6417 1 0.0 2.1342223819285497e+01 3.3423050709403967e+01 2.2462495911763693e+01 +3840 1 0.0 1.7265774286157164e+01 3.2701378763444119e+01 2.3533548586043324e+01 +2255 1 0.0 1.8081433364477526e+01 3.3069984488344282e+01 2.6013019191541979e+01 +2256 1 0.0 1.6983738831966807e+01 3.2334967165331847e+01 2.6954602863732749e+01 +7712 1 0.0 1.9471068560920624e+01 3.4824774069230763e+01 2.3391161846379319e+01 +4276 2 0.0 2.2130435804187755e+01 3.1490414397666900e+01 2.7385317430383914e+01 +3753 1 0.0 1.8933387436022979e+01 3.1410004494816345e+01 2.6814708355188461e+01 +8567 1 0.0 1.8151039511666546e+01 3.2994180878761668e+01 3.0592141528651194e+01 +458 1 0.0 1.9038610199258116e+01 3.3636802531789769e+01 2.8574973137253949e+01 +459 1 0.0 2.0030311871031923e+01 3.4180603295316963e+01 2.9632614234697421e+01 +457 2 0.0 1.9422837352476702e+01 3.3470037437613968e+01 2.9421443847381106e+01 +8568 1 0.0 1.8403854176112105e+01 3.2100468660004751e+01 3.1826472599821923e+01 +7287 1 0.0 1.7679508123149585e+01 3.3997788431698162e+01 3.2865221335578056e+01 +6297 1 0.0 2.2175564335477063e+01 3.4760881708249222e+01 2.8848838247494321e+01 +8566 2 0.0 1.7707394049776017e+01 3.2769887351944298e+01 3.1498888971604821e+01 +1531 2 0.0 2.2148432197801611e+01 3.5092748217875467e+01 3.0708973285102523e+01 +6295 2 0.0 2.2006100992389015e+01 3.4571731714721487e+01 2.7917497302560978e+01 +4278 1 0.0 2.1883527976776985e+01 3.2445218752811122e+01 2.7626714312394547e+01 +6223 2 0.0 1.8946148689071677e+01 3.4484362489448166e+01 3.7539469322572316e+01 +7766 1 0.0 1.9442699840360994e+01 3.4434965982607267e+01 3.4506257369576872e+01 +7767 1 0.0 1.9694407125671599e+01 3.4622828065401649e+01 3.5963416336721338e+01 +6225 1 0.0 1.8723068936770414e+01 3.3530352060380544e+01 3.7578183509142733e+01 +5875 2 0.0 1.8906988078492329e+01 3.1617285427663500e+01 3.7843577506040191e+01 +6224 1 0.0 1.9422254217010419e+01 3.4630949674354120e+01 3.8399488242403976e+01 +7765 2 0.0 2.0183426235740086e+01 3.4675280638343580e+01 3.5115995729086094e+01 +6305 1 0.0 2.1161700644342897e+01 3.3103849641526402e+01 3.4940438279337954e+01 +6304 2 0.0 2.1581835659282991e+01 3.2265881864614407e+01 3.4703679510051643e+01 +7286 1 0.0 1.7080866445615921e+01 3.4505244145272634e+01 3.4254252494311331e+01 +3014 1 0.0 2.0915760440035577e+01 3.2153422711274715e+01 3.8098504387494756e+01 +6306 1 0.0 2.1472570742147060e+01 3.1790510366076759e+01 3.5530241948724296e+01 +3013 2 0.0 2.1800360521787823e+01 3.1893350069973465e+01 3.7805702030328277e+01 +5046 1 0.0 2.0459486726748885e+01 3.1478497678630109e+01 3.3477904455724129e+01 +7285 2 0.0 1.7859601615875778e+01 3.4617344288782327e+01 3.3590733034928789e+01 +5389 2 0.0 2.0420570222041096e+01 3.2560557430444618e+01 4.1245365368426462e+01 +5390 1 0.0 2.0325027007494555e+01 3.3409858748682332e+01 4.0743465132281187e+01 +5391 1 0.0 1.9731150460919284e+01 3.1882944674055771e+01 4.0993885403260904e+01 +7325 1 0.0 2.2354601283421022e+01 3.2899026654167528e+01 4.1926594211483021e+01 +7334 1 0.0 1.9819432485833470e+01 3.3785092113471109e+01 4.3817140429137567e+01 +7333 2 0.0 1.9342337155800791e+01 3.2959017280649590e+01 4.3801195755153017e+01 +7335 1 0.0 1.9563795555316023e+01 3.2603692192656283e+01 4.2858850081577160e+01 +3928 2 0.0 2.0292031841961975e+01 3.5067469578186831e+01 3.9797018367397982e+01 +1065 1 0.0 1.7917879109055402e+01 3.7494319310779318e+01 3.7955998924710084e+00 +4501 2 0.0 2.0623891240681633e+01 3.6000973917794802e+01 4.5993783088403113e+00 +7917 1 0.0 2.0711862079090228e+01 3.7025441250236611e+01 7.9254789994682984e-01 +1924 2 0.0 2.1009496199629410e+01 3.8445619746751049e+01 2.3158505012077057e+00 +1063 2 0.0 1.8292114900157127e+01 3.7440668603296558e+01 4.6737689329225898e+00 +4502 1 0.0 2.1213019355269836e+01 3.6070549615145467e+01 3.8505652924265332e+00 +7916 1 0.0 2.1520494007131408e+01 3.5812246832070834e+01 1.8384797335998293e-02 +1926 1 0.0 2.0991486947362723e+01 3.8308989034654644e+01 3.3334257024332525e+00 +7915 2 0.0 2.0752903897811052e+01 3.6480105546993322e+01 -1.2186081527713447e-01 +1064 1 0.0 1.9136025984987050e+01 3.6961675769492672e+01 4.6189876894060484e+00 +4550 1 0.0 1.8346953245048581e+01 3.6382381078139915e+01 -1.6256316370167312e-01 +8511 1 0.0 1.8908520406732841e+01 3.8485737032716983e+01 9.4722758515142154e+00 +2577 1 0.0 2.1172193804997100e+01 3.7871087908843087e+01 1.0551640546199151e+01 +8509 2 0.0 1.9834366948205648e+01 3.8588876877654130e+01 9.2605559602599410e+00 +3947 1 0.0 1.9431820575048118e+01 3.6631806191961054e+01 8.2662361458232141e+00 +3948 1 0.0 1.9377839849371689e+01 3.5240109005492748e+01 7.4765145464540934e+00 +4610 1 0.0 1.6899323571895405e+01 3.7292101338661730e+01 8.5076701518853195e+00 +3946 2 0.0 1.9291917113965486e+01 3.5697727209881172e+01 8.3130132680223490e+00 +4609 2 0.0 1.7144886249948261e+01 3.7637582770672914e+01 9.3589405322810961e+00 +3819 1 0.0 1.6909085007520943e+01 3.6315892644753930e+01 6.5158249091682263e+00 +2492 1 0.0 2.1716712703358329e+01 3.8820443062014483e+01 5.5320969473598902e+00 +7367 1 0.0 2.1161208658456665e+01 3.5219967928772711e+01 1.0468726686212543e+01 +2847 1 0.0 1.8295000604496238e+01 3.9094672861648078e+01 5.4720780085500165e+00 +7405 2 0.0 1.9541850450488063e+01 3.6284430859611462e+01 1.3052900857738765e+01 +3049 2 0.0 1.8123546646775566e+01 3.7636355083418003e+01 1.4655337692843895e+01 +2472 1 0.0 2.1276541086897176e+01 3.8716386905423448e+01 1.5751636190293766e+01 +7407 1 0.0 1.9066104617017341e+01 3.6746268699192925e+01 1.3775620290637628e+01 +7406 1 0.0 1.9012415420560782e+01 3.5481817219021863e+01 1.3012489396617122e+01 +2576 1 0.0 2.0769112771121023e+01 3.7110959585628230e+01 1.1728706526079188e+01 +5478 1 0.0 2.1270850839598783e+01 3.6084047336996420e+01 1.3428090424261805e+01 +3050 1 0.0 1.8564491630333880e+01 3.7915734906307144e+01 1.5481427956255208e+01 +3051 1 0.0 1.7435105807061529e+01 3.6990502681417887e+01 1.4953898391432228e+01 +5476 2 0.0 2.2183690019616090e+01 3.6284950796971636e+01 1.3851886219131471e+01 +2575 2 0.0 2.1527998440001500e+01 3.7220805532566928e+01 1.1172027215837298e+01 +2470 2 0.0 2.2016269688176475e+01 3.8244119557341492e+01 1.6221212319891336e+01 +2907 1 0.0 1.7275072739233760e+01 3.9130520754687915e+01 1.3609561490125861e+01 +3320 1 0.0 2.1542822754194802e+01 3.6664651903798287e+01 1.7221363975983245e+01 +10 2 0.0 1.8537639046086937e+01 3.8380111395303523e+01 1.7509267772564627e+01 +12 1 0.0 1.9216685434304456e+01 3.8067786691547674e+01 1.8079482096275672e+01 +3858 1 0.0 2.1112117232681427e+01 3.8693115770859691e+01 2.0790538919909345e+01 +1398 1 0.0 1.7422149573651200e+01 3.7076999086905005e+01 2.0459596971247468e+01 +6209 1 0.0 2.0669057484906979e+01 3.5596000560404804e+01 1.9450401468777525e+01 +1397 1 0.0 1.8637510403984489e+01 3.7787195946968396e+01 2.0949785841350185e+01 +4935 1 0.0 1.7012010513572648e+01 3.7363548106966981e+01 1.8055178706163534e+01 +3319 2 0.0 2.1418947599428972e+01 3.5870434228657615e+01 1.7707263353526692e+01 +1396 2 0.0 1.8061526578348175e+01 3.7040798270672930e+01 2.1191064994328617e+01 +6210 1 0.0 1.9431251148054880e+01 3.5727382530490210e+01 2.0554122987008299e+01 +6208 2 0.0 2.0305260392472704e+01 3.5330113145352755e+01 2.0309407631758635e+01 +7844 1 0.0 1.6776151253207953e+01 3.5613268277576068e+01 2.3530372022970845e+01 +3466 2 0.0 2.2297380468617330e+01 3.6431867416512283e+01 2.3650107525116002e+01 +7845 1 0.0 1.7932837700448673e+01 3.6406113297597429e+01 2.3990588494434391e+01 +3332 1 0.0 1.9259565543714622e+01 3.5752355863984896e+01 2.5794958684754288e+01 +7843 2 0.0 1.6957713208602900e+01 3.6433285732370187e+01 2.3947075167327561e+01 +7711 2 0.0 1.9554817277102430e+01 3.5613532149492762e+01 2.4052388238282347e+01 +7713 1 0.0 2.0412338166038872e+01 3.6040851827779420e+01 2.3775492737181388e+01 +3331 2 0.0 1.9157314303120451e+01 3.5795120214551744e+01 2.6785697675488191e+01 +6296 1 0.0 2.2413664376757428e+01 3.5306927527402479e+01 2.7485253169621114e+01 +2188 2 0.0 1.9798312926911024e+01 3.5728854512548445e+01 3.1762461125000176e+01 +4292 1 0.0 1.8635599753589084e+01 3.8167200557963042e+01 2.9049516474722196e+01 +2189 1 0.0 1.9546144321899320e+01 3.6637741662248835e+01 3.1676374421319213e+01 +2190 1 0.0 1.9287376028135238e+01 3.5380292111102897e+01 3.2507548380302765e+01 +2482 2 0.0 1.8557320940934584e+01 3.8444945805981469e+01 3.1139432453826757e+01 +4291 2 0.0 1.9157568173243902e+01 3.8200701394299422e+01 2.8206980907972131e+01 +2484 1 0.0 1.7599842333683625e+01 3.8621380561550197e+01 3.1467124517909312e+01 +4293 1 0.0 1.9225435586945789e+01 3.7336602462214032e+01 2.7758151479306026e+01 +1532 1 0.0 2.1297607572238665e+01 3.5303227223314131e+01 3.1148176983500328e+01 +2970 1 0.0 2.1013874468446069e+01 3.6221721259023674e+01 3.4823515096483177e+01 +6323 1 0.0 1.7313897040400455e+01 3.5384225550947725e+01 3.7517406789596706e+01 +622 2 0.0 1.8075170896195893e+01 3.7712660347609969e+01 3.4946913824177599e+01 +624 1 0.0 1.7567425889937262e+01 3.7021279077295105e+01 3.5373582239621228e+01 +1754 1 0.0 2.2294219103690025e+01 3.7049201882086365e+01 3.6631807724674843e+01 +2969 1 0.0 2.2400958233630387e+01 3.6995322153414477e+01 3.4370888094167469e+01 +2968 2 0.0 2.1548282810164608e+01 3.7054768106719742e+01 3.4838074669201603e+01 +623 1 0.0 1.8669823876533197e+01 3.7189934176938365e+01 3.4416979293354700e+01 +5546 1 0.0 1.7783179840910886e+01 3.8329630885966345e+01 3.7806414019513227e+01 +4189 2 0.0 1.9556626600817260e+01 3.7384123557705223e+01 4.1417739635256368e+01 +3301 2 0.0 2.2017236518254830e+01 3.8272708448099969e+01 4.2921858936726409e+01 +3929 1 0.0 1.9908040607399354e+01 3.5835808170485166e+01 4.0299684933701656e+01 +4190 1 0.0 2.0296111886105766e+01 3.7966947867980146e+01 4.1098799985775742e+01 +4191 1 0.0 1.9920659780909133e+01 3.7239095204099840e+01 4.2310636515950023e+01 +3302 1 0.0 2.2070299792550742e+01 3.9110903690374300e+01 4.3385099929830176e+01 +6468 1 0.0 2.2175753911519216e+01 3.8578204743790465e+01 3.8888038428166894e+01 +6466 2 0.0 2.1921665872114016e+01 3.8948086391610715e+01 3.9720084390983615e+01 +3303 1 0.0 2.1661295915178542e+01 3.7629905975847763e+01 4.3645838983070973e+01 +4549 2 0.0 1.7535343248012023e+01 3.6854382535096413e+01 4.4280683235107688e+01 +4551 1 0.0 1.7838394369091109e+01 3.7676697990199443e+01 4.3915897298396246e+01 +3930 1 0.0 2.1211293542740510e+01 3.5281135539642847e+01 3.9427808330585620e+01 +1258 2 0.0 2.1792606228499277e+01 4.2639742214860036e+01 1.3338055474051520e+00 +3911 1 0.0 2.0830973418131563e+01 4.2833873632237442e+01 4.9819686051760552e+00 +1250 1 0.0 1.8106038901725295e+01 4.1351486267227727e+01 4.3863348877656687e+00 +2491 2 0.0 2.1243457566869235e+01 3.9490783502559871e+01 5.0302551113833136e+00 +1260 1 0.0 2.1064026073535736e+01 4.1994755590218396e+01 1.3959749066653302e+00 +2221 2 0.0 1.9569781501012535e+01 4.0861158842733339e+01 1.4389367924463394e+00 +2222 1 0.0 1.8892072534308976e+01 4.0686460531158403e+01 7.7412572388896583e-01 +2223 1 0.0 1.8964421126314171e+01 4.1265867817970488e+01 2.1521553156431290e+00 +1249 2 0.0 1.8122972616551333e+01 4.1676261231448485e+01 3.4595793032266782e+00 +1251 1 0.0 1.7173136108467876e+01 4.2117953466226346e+01 3.3535168854544097e+00 +1925 1 0.0 2.0464650656249642e+01 3.9226342693357459e+01 1.9866461801252746e+00 +2846 1 0.0 1.7801563798655931e+01 4.0281491692478028e+01 6.4584890253138401e+00 +4246 2 0.0 1.6995612977989030e+01 4.0627298575853573e+01 8.3700386008012018e+00 +3910 2 0.0 2.1473542095612849e+01 4.2404545477664570e+01 5.6069606246756916e+00 +2845 2 0.0 1.8403095472033190e+01 4.0047289275915617e+01 5.6568043062792794e+00 +5200 2 0.0 1.8795586794524734e+01 4.2783986168413698e+01 9.0831337442801789e+00 +2527 2 0.0 2.1052662314464374e+01 4.1191632941585567e+01 9.2163305268600446e+00 +2529 1 0.0 2.1736035820906995e+01 4.1129613598526973e+01 9.9092296618351163e+00 +4248 1 0.0 1.7676703069948019e+01 4.1331959566293349e+01 8.5998580388012442e+00 +2528 1 0.0 2.1504374013113612e+01 4.0861820587451703e+01 8.4512380128964022e+00 +5201 1 0.0 1.9768854929795019e+01 4.2655843941808044e+01 9.1112609549570998e+00 +8510 1 0.0 1.9907355428445189e+01 3.9540195026796788e+01 9.1793465416121212e+00 +2493 1 0.0 2.0360215332981937e+01 3.9570363007333384e+01 5.4447672418585276e+00 +3912 1 0.0 2.1514941345555297e+01 4.1440238363003921e+01 5.4877801773366750e+00 +7308 1 0.0 2.1859425990583148e+01 4.1869196996408938e+01 1.6062956187778667e+01 +5581 2 0.0 1.8600869273536475e+01 4.0673173930300315e+01 1.6186256673726035e+01 +2905 2 0.0 1.6872427988013790e+01 4.0003228621055548e+01 1.3328021824956615e+01 +2906 1 0.0 1.7534736790035932e+01 4.0571594418173639e+01 1.3055793475833871e+01 +5583 1 0.0 1.9160978976254547e+01 4.0689907646662995e+01 1.5408243124878624e+01 +7307 1 0.0 2.1016017057702268e+01 4.3054619316935785e+01 1.5612116447496126e+01 +353 1 0.0 2.1250841790541319e+01 4.0595908102366856e+01 1.4092407072802640e+01 +5149 2 0.0 1.8739948714542557e+01 4.2113321869145821e+01 1.2010484561756455e+01 +5151 1 0.0 1.9686219836275583e+01 4.2219798966446668e+01 1.1717594155833956e+01 +352 2 0.0 2.0632654077134941e+01 3.9901179149348565e+01 1.4322943129109261e+01 +7306 2 0.0 2.1583117047350640e+01 4.2321248940944820e+01 1.5277691659973868e+01 +5150 1 0.0 1.8243487923672962e+01 4.2305147162028788e+01 1.1201683029413939e+01 +2299 2 0.0 2.2051834039215198e+01 4.1759222219992722e+01 1.1710261609284858e+01 +354 1 0.0 2.0324570391454415e+01 3.9449525513759923e+01 1.3491298866989739e+01 +2300 1 0.0 2.2419514977932501e+01 4.2531997797888756e+01 1.2200169636317383e+01 +11 1 0.0 1.8588150889867002e+01 3.9328441329050790e+01 1.7358047035759128e+01 +3505 2 0.0 2.1114918153106721e+01 4.1816445253589926e+01 1.9456601807670683e+01 +5582 1 0.0 1.8645634389571249e+01 4.1449985689651690e+01 1.6649745572027857e+01 +3857 1 0.0 2.0457563115269767e+01 4.0058185628086257e+01 2.0266076516208926e+01 +3506 1 0.0 2.1916003853597761e+01 4.1715982704392303e+01 1.8926182821161728e+01 +3507 1 0.0 2.1110644234352165e+01 4.2535887623378457e+01 2.0003583326596122e+01 +4592 1 0.0 1.9184681976861008e+01 4.3049052127624556e+01 1.8804407312174419e+01 +4593 1 0.0 1.7748673813463448e+01 4.2691646143348784e+01 1.8453947545721771e+01 +3856 2 0.0 2.0248244586351351e+01 3.9187000651268882e+01 2.0622588045191399e+01 +5327 1 0.0 1.8755899296079669e+01 3.9494416272502512e+01 2.3556538333297926e+01 +2844 1 0.0 2.0102479027733850e+01 4.1450443919550906e+01 2.3101611817503617e+01 +4471 2 0.0 2.2026670089703092e+01 4.0706202200880178e+01 2.5028470648115018e+01 +4773 1 0.0 2.0251890237275823e+01 4.1986471306054227e+01 2.7357933739523038e+01 +2842 2 0.0 2.0366041853209641e+01 4.2308306560858888e+01 2.2800045737080474e+01 +5328 1 0.0 2.0071663043412272e+01 3.9383687821028055e+01 2.2645840699409590e+01 +2720 1 0.0 1.7883106340299271e+01 4.1398109707780144e+01 2.5309802018342669e+01 +2721 1 0.0 1.7435843335527657e+01 4.2171475311057854e+01 2.3897374328240964e+01 +4771 2 0.0 2.1037600325175365e+01 4.2593855929005542e+01 2.7032716507229384e+01 +2719 2 0.0 1.7216882709219476e+01 4.2002277740192675e+01 2.4856245531600013e+01 +3427 2 0.0 1.8654698234508455e+01 4.0700817588820421e+01 2.7042861174816561e+01 +4472 1 0.0 2.1471945586243677e+01 4.0040146158515661e+01 2.4657410363863917e+01 +5326 2 0.0 1.9722483032834525e+01 3.9477389175259773e+01 2.3560636975693367e+01 +4772 1 0.0 2.1528236708579964e+01 4.1954343705022417e+01 2.6463685483413702e+01 +2843 1 0.0 2.1099743332935564e+01 4.2617427828047006e+01 2.3348276287480189e+01 +3429 1 0.0 1.9031484635736724e+01 3.9805835533135294e+01 2.7156250324499673e+01 +4111 2 0.0 1.7488976585282487e+01 4.2686707831116287e+01 2.2338376734483450e+01 +4113 1 0.0 1.8468528612745619e+01 4.2567184891716430e+01 2.2179368899677080e+01 +7225 2 0.0 1.9622139146533801e+01 4.1139228578804726e+01 3.1942644004079401e+01 +1160 1 0.0 2.2123354556645875e+01 4.2944126076142638e+01 2.8216102410675205e+01 +7226 1 0.0 2.0379755130081726e+01 4.1675018868555490e+01 3.1550100177569611e+01 +2483 1 0.0 1.8956287586014835e+01 3.9323634837712717e+01 3.1090146466802523e+01 +3428 1 0.0 1.8056055737161028e+01 4.0797185132963754e+01 2.7832364628588440e+01 +763 2 0.0 1.7405859011467545e+01 4.2384388829218238e+01 3.2437969646593189e+01 +7227 1 0.0 1.8870768355791174e+01 4.1717870558746547e+01 3.2145943430926820e+01 +464 1 0.0 1.7280010752303451e+01 4.1443994759285346e+01 3.0356242045947386e+01 +463 2 0.0 1.6855771215074263e+01 4.1458836652485942e+01 2.9478151145337751e+01 +2041 2 0.0 2.1661266094622430e+01 4.3011969041510561e+01 3.1383117003288746e+01 +2042 1 0.0 2.2123508014850007e+01 4.2947487417605835e+01 3.0505218616804108e+01 +4850 1 0.0 2.0157018138824021e+01 4.0248429436813552e+01 3.4277513260853851e+01 +7925 1 0.0 2.0467380502175892e+01 4.1620388781311114e+01 3.8163528422902203e+01 +247 2 0.0 1.7403743424321419e+01 4.2141715950702029e+01 3.5296860890938262e+01 +7926 1 0.0 2.0325707236446895e+01 4.0710830091476026e+01 3.7011975387152262e+01 +4849 2 0.0 2.0955485160609356e+01 4.0282454074347996e+01 3.4890793963063473e+01 +7924 2 0.0 1.9991215282594524e+01 4.0813989370393159e+01 3.7932069866236731e+01 +249 1 0.0 1.7570956796480569e+01 4.1366907583772758e+01 3.5815319933053004e+01 +5547 1 0.0 1.8465860812175311e+01 3.9675033050397495e+01 3.8037003930670082e+01 +5545 2 0.0 1.7604768322607530e+01 3.9246224921847187e+01 3.8124572378352710e+01 +765 1 0.0 1.7082344830391325e+01 4.2250917296422557e+01 3.3352766500586895e+01 +4851 1 0.0 2.1553141627685516e+01 3.9507464384199139e+01 3.4735466990698882e+01 +1794 1 0.0 2.2384882618091481e+01 4.1632778203617185e+01 3.5292566752289247e+01 +6918 1 0.0 1.8614694144356282e+01 4.0198946299500555e+01 4.3396454724456845e+01 +1041 1 0.0 1.9368353282030220e+01 4.2412475657696262e+01 4.3155664858029922e+01 +3555 1 0.0 1.7755426670393362e+01 4.0169386739792934e+01 3.9795707375255859e+01 +3554 1 0.0 1.8776897897758726e+01 4.0983552944321190e+01 4.0622027908449851e+01 +1039 2 0.0 1.9719283509668113e+01 4.1633363642862541e+01 4.2629070925507776e+01 +1040 1 0.0 2.0656996221720529e+01 4.1471822702868501e+01 4.2905425524676900e+01 +3553 2 0.0 1.7796877307985241e+01 4.0790841384211824e+01 4.0554797083780898e+01 +6916 2 0.0 1.8184540899469354e+01 3.9392313841103373e+01 4.3229361577601935e+01 +4912 2 0.0 2.1450790653252337e+01 4.2790292913624448e+01 3.8949390556966421e+01 +4913 1 0.0 2.2330723032965814e+01 4.2941043335220378e+01 3.9193029644227423e+01 +6467 1 0.0 2.1373564735708452e+01 3.9675146778475522e+01 3.9458753029037126e+01 +6917 1 0.0 1.8178057207806351e+01 3.9257386189919032e+01 4.2271743791995064e+01 +6067 2 0.0 2.1980221690780080e+01 4.6044304360501769e+01 5.1495072260351937e-01 +7984 2 0.0 1.9205385941627195e+01 4.5235035815618978e+01 3.1096542892289802e-01 +7986 1 0.0 1.8829435414340185e+01 4.5124829071596253e+01 1.1974770684483025e+00 +4002 1 0.0 1.8530744770036414e+01 4.5898366803173566e+01 3.1917546186835350e+00 +1259 1 0.0 2.1339910755262277e+01 4.3455693830701520e+01 1.5441142806791708e+00 +2503 2 0.0 1.9777486890956737e+01 4.4009572292890432e+01 3.8494664105662295e+00 +4898 1 0.0 2.2409520195837086e+01 4.4672481268072922e+01 3.2469304290147303e+00 +4000 2 0.0 1.7895941074985451e+01 4.6096813999095673e+01 2.4806151006727881e+00 +7985 1 0.0 2.0159723780417952e+01 4.5417960343639301e+01 5.4027096137613895e-01 +4001 1 0.0 1.7041198496480177e+01 4.6095806901120177e+01 2.9934954074043931e+00 +2505 1 0.0 1.9438812054830070e+01 4.4422253000599127e+01 4.6668466578836885e+00 +2504 1 0.0 1.9219789675876353e+01 4.3210367579251354e+01 3.7125292716877629e+00 +6069 1 0.0 2.2098839101471452e+01 4.5504063673798605e+01 -3.2112889544278139e-01 +5399 1 0.0 1.8169284193041328e+01 4.5556660262590249e+01 1.0681512157491651e+01 +5898 1 0.0 1.9122872374293003e+01 4.5108372206243750e+01 6.5904279249818822e+00 +7498 2 0.0 2.0119764341925784e+01 4.6415182588582276e+01 6.2508836720433081e+00 +5202 1 0.0 1.8665230710335923e+01 4.3748517725142321e+01 9.2822330818672985e+00 +5896 2 0.0 1.8513455635508457e+01 4.4359150725562714e+01 6.3337784052482808e+00 +1413 1 0.0 2.2099208928817998e+01 4.6450741855084246e+01 8.9988764015488663e+00 +5897 1 0.0 1.8811705667327271e+01 4.3628321386206615e+01 6.9461202017561448e+00 +5400 1 0.0 1.8656587157642900e+01 4.6258117177112453e+01 9.3580422604288351e+00 +5398 2 0.0 1.8769670891907314e+01 4.5406770050941006e+01 9.9113361736500991e+00 +6101 1 0.0 2.1890049664580690e+01 4.4798637365324005e+01 1.0456764673909374e+01 +7500 1 0.0 2.0283014657495475e+01 4.6788674959415303e+01 5.3801705581641999e+00 +1400 1 0.0 2.2364306747682903e+01 4.3205277392858640e+01 7.0633866267637995e+00 +4854 1 0.0 1.9940400568268657e+01 4.5308080103198783e+01 1.1473518544062197e+01 +4852 2 0.0 2.0616324349637530e+01 4.4917913757606591e+01 1.2070092853025795e+01 +1689 1 0.0 1.9191476352857588e+01 4.4829212090933993e+01 1.4898665456448242e+01 +2371 2 0.0 1.6919895159680152e+01 4.5279639561119147e+01 1.2027651572716803e+01 +1742 1 0.0 1.7295286561626632e+01 4.3961601396949810e+01 1.5402502200965229e+01 +4853 1 0.0 2.1014420134264018e+01 4.5595250672563857e+01 1.2575285194821836e+01 +4407 1 0.0 2.1492896292797070e+01 4.6131685745594460e+01 1.5757134915471312e+01 +1687 2 0.0 1.8806407322987326e+01 4.3957253916785554e+01 1.4772364886674131e+01 +4405 2 0.0 2.0649878842854513e+01 4.6053533193654054e+01 1.5278599184031645e+01 +4406 1 0.0 2.0501413829798370e+01 4.6975408997969588e+01 1.4989794504670733e+01 +2373 1 0.0 1.7161121234281257e+01 4.4410419665711352e+01 1.2339646337003332e+01 +1688 1 0.0 1.9092358973436603e+01 4.3645793352973676e+01 1.3948681540335853e+01 +347 1 0.0 2.1085651965773028e+01 4.4034522945667440e+01 2.1497993911303745e+01 +4591 2 0.0 1.8412069390877193e+01 4.3366446638884064e+01 1.8263160303306385e+01 +7455 1 0.0 1.8230890749072316e+01 4.5729529550319604e+01 2.0429283843227225e+01 +348 1 0.0 2.0275384666125415e+01 4.4916963989416594e+01 2.0519525850781957e+01 +7453 2 0.0 1.8944832625045457e+01 4.5736515658306388e+01 1.9754244029930053e+01 +7454 1 0.0 1.8525335776386875e+01 4.5154832532589133e+01 1.9055111623581411e+01 +346 2 0.0 2.1163517376108160e+01 4.4520916603602480e+01 2.0642841637712177e+01 +4158 1 0.0 1.7303550548457263e+01 4.6947558987961735e+01 1.6432036018549155e+01 +2200 2 0.0 2.1931254214740139e+01 4.4309345385253700e+01 2.4141790629539514e+01 +4112 1 0.0 1.7222582321527074e+01 4.3577519113729345e+01 2.2007511963959196e+01 +3550 2 0.0 2.0968682213646797e+01 4.6948552227838469e+01 2.7435935067221610e+01 +7248 1 0.0 2.1947400338252347e+01 4.6386006242702884e+01 2.3404050486270737e+01 +3297 1 0.0 1.8127798548449395e+01 4.6835019256266499e+01 2.4535461276020190e+01 +2202 1 0.0 2.1252316727057732e+01 4.4119723000247312e+01 2.4831023687538348e+01 +49 2 0.0 1.9982213312810288e+01 4.6597305423120254e+01 3.1555652107721986e+01 +51 1 0.0 2.0031637929739787e+01 4.5908967514988305e+01 3.2289534691526555e+01 +476 1 0.0 1.9368777652088699e+01 4.6344911121137905e+01 2.8371623380501273e+01 +2043 1 0.0 2.1699991231366102e+01 4.3920271274002523e+01 3.1649121697497748e+01 +477 1 0.0 1.8921185507051288e+01 4.6271189153006254e+01 2.9877850661986582e+01 +3551 1 0.0 2.1498046800404662e+01 4.6422359643876376e+01 2.7986788049226671e+01 +5723 1 0.0 1.7444420767987445e+01 4.5075116730126958e+01 2.8678636876934426e+01 +475 2 0.0 1.8542846520354662e+01 4.6454999704006319e+01 2.9003752702846764e+01 +2506 2 0.0 2.0233694868819672e+01 4.4609410355685604e+01 3.3343062537878595e+01 +6884 1 0.0 1.8144145876626222e+01 4.5150128182503451e+01 3.4657769301534273e+01 +290 1 0.0 1.7021022951270172e+01 4.6073480280715401e+01 3.7649122215177002e+01 +2507 1 0.0 2.0691752591577458e+01 4.4404277554935341e+01 3.4158700302133397e+01 +1500 1 0.0 1.9649644097257209e+01 4.5400017218099869e+01 3.7128123983673461e+01 +1499 1 0.0 2.0588353909513003e+01 4.4371625046802947e+01 3.7717247250753687e+01 +1498 2 0.0 2.0491322797522773e+01 4.5034785279888077e+01 3.7032310553609889e+01 +289 2 0.0 1.7858225994748757e+01 4.6489742677434080e+01 3.7457311363615744e+01 +6963 1 0.0 2.1926866358794225e+01 4.4929034245761841e+01 3.5913313639626352e+01 +6883 2 0.0 1.7229736724798002e+01 4.5481677334244168e+01 3.4496666905340930e+01 +6961 2 0.0 2.2395314904549689e+01 4.4779425504329758e+01 3.5042490502549995e+01 +291 1 0.0 1.8298790281894355e+01 4.6994789062358812e+01 3.8154226474545581e+01 +2508 1 0.0 1.9543795005212374e+01 4.3948953000974193e+01 3.3211282271933598e+01 +8096 1 0.0 1.7173542643326950e+01 4.3754229417522026e+01 4.2827620146938273e+01 +8097 1 0.0 1.8412863638894198e+01 4.4340602402091278e+01 4.3647836332775128e+01 +8095 2 0.0 1.8117250912254768e+01 4.3719805047531871e+01 4.2942633606445654e+01 +5744 1 0.0 1.9943208357405265e+01 4.5588978532899183e+01 4.0586027307206777e+01 +5745 1 0.0 1.9349157807345442e+01 4.4491306703529844e+01 4.1567055250576729e+01 +5743 2 0.0 2.0062041698165046e+01 4.4699710409406322e+01 4.0942318528719667e+01 +8496 1 0.0 2.1660078578415828e+01 4.5161912134096234e+01 4.1982243024283548e+01 +4914 1 0.0 2.0881868130509510e+01 4.3144142002245253e+01 3.9677645759022752e+01 +1403 1 0.0 2.3752607313383230e+01 9.0772543046289944e-01 4.2090484803971320e+00 +6346 2 0.0 2.6945291596354796e+01 2.3773174515758564e+00 4.8242219722247421e+00 +144 1 0.0 2.6684600649396618e+01 1.5971624484788383e+00 1.8776620059473341e+00 +1404 1 0.0 2.4639188802562220e+01 1.3423438071837213e+00 2.9473826914575634e+00 +1402 2 0.0 2.4661520342916706e+01 9.4294357949578722e-01 3.8282540725192158e+00 +6348 1 0.0 2.6157298779342263e+01 1.9140096834183526e+00 4.4884025494451159e+00 +4442 1 0.0 2.4368122165834421e+01 9.2128159056654102e-01 2.0582451127020096e-01 +143 1 0.0 2.5685988667601890e+01 2.4941205890138063e+00 1.0827470256452143e+00 +6584 1 0.0 2.2965307154395308e+01 2.3781524449297051e+00 9.2610305984011476e-01 +142 2 0.0 2.5814064737815375e+01 1.5578303301598011e+00 1.4072811008784933e+00 +6583 2 0.0 2.2501660270523072e+01 2.9318945946120927e+00 1.5959795914365518e+00 +4443 1 0.0 2.3068108810060551e+01 7.0575905283241314e-02 1.2932079836102622e-01 +5693 1 0.0 2.2934971743279380e+01 3.3145855778981503e+00 3.3395250934488865e+00 +5692 2 0.0 2.2651197186229641e+01 3.4951734849659748e+00 4.2166252131787409e+00 +4441 2 0.0 2.3440012822734026e+01 9.3130190906117050e-01 -7.1034133667945532e-02 +4434 1 0.0 2.6255417568751671e+01 -2.4160703346475779e-01 3.7418252742227676e+00 +3981 1 0.0 2.6113329927363864e+01 2.5648068498983174e+00 9.7279111607272988e+00 +768 1 0.0 2.5728483958895236e+01 1.2851101213323477e+00 7.3670950496648562e+00 +767 1 0.0 2.7129993895927310e+01 9.9585648194478393e-01 7.7714735437331903e+00 +766 2 0.0 2.6545773620698949e+01 1.7292456587003437e+00 7.6452234247722544e+00 +3979 2 0.0 2.6410790853657129e+01 2.8190442766937358e+00 1.0646148303766608e+01 +92 1 0.0 2.4239903445004668e+01 3.3321327871622035e+00 7.0154928140255670e+00 +5458 2 0.0 2.3926271714656590e+01 1.0101639922000933e+00 7.0442087230699340e+00 +5459 1 0.0 2.3362287579447059e+01 1.0618891499671010e+00 7.8566050371120557e+00 +5460 1 0.0 2.3955114760717972e+01 4.9409950625795118e-02 6.8548374504084872e+00 +6347 1 0.0 2.6797469056802914e+01 2.4585359879796149e+00 5.7977736048918400e+00 +5954 1 0.0 2.7514731369396024e+01 3.3420066441651353e-01 1.2560139785171067e+01 +3234 1 0.0 2.3504734774788897e+01 7.5322252033416781e-01 1.3955836254223975e+01 +3232 2 0.0 2.4301883682683606e+01 1.1262383862327190e+00 1.3528266558470492e+01 +3233 1 0.0 2.4037119548295212e+01 1.4706797117737784e+00 1.2679427098578863e+01 +5953 2 0.0 2.7996831449252831e+01 1.1914904465261884e+00 1.2242701297769502e+01 +5955 1 0.0 2.7333213860756132e+01 1.7186905145457314e+00 1.1745981510146994e+01 +3374 1 0.0 2.4847376108849097e+01 2.5544671217696995e+00 1.4378752031425408e+01 +1765 2 0.0 2.3785030017079041e+01 3.1335108042568209e+00 1.1679209934741017e+01 +3375 1 0.0 2.4654708498871933e+01 3.4444723990245358e+00 1.5571147483942246e+01 +3373 2 0.0 2.4634879108842782e+01 3.5308527936145024e+00 1.4621438358913942e+01 +2274 1 0.0 2.5519618443041566e+01 -3.0352127558486580e-01 1.3194362038238337e+01 +3980 1 0.0 2.5575815853947002e+01 3.1049287333573239e+00 1.1088263374881549e+01 +1767 1 0.0 2.3314847344516920e+01 2.9829174551541131e+00 1.0851451824664425e+01 +3971 1 0.0 2.7184323556189405e+01 2.4119011905252923e+00 1.9970143339913307e+01 +8129 1 0.0 2.7217035345209556e+01 7.6553805212966641e-01 2.1682556290341999e+01 +804 1 0.0 2.3753517741123730e+01 2.7348610502415478e+00 1.7964600994571605e+01 +802 2 0.0 2.4382860451347064e+01 3.2793321186718414e+00 1.7469303550572587e+01 +4920 1 0.0 2.3575102575430666e+01 1.2097781331919875e+00 2.0126677332153459e+01 +8128 2 0.0 2.7968778137871777e+01 1.3708004542850345e+00 2.1528150682592926e+01 +3972 1 0.0 2.6249132302516028e+01 2.9182267661439232e+00 1.8735719419257229e+01 +6971 1 0.0 2.7769627580066661e+01 7.0326164196532193e-01 1.8876136004476518e+01 +3970 2 0.0 2.7202519418983442e+01 2.9396755012569362e+00 1.9132340997084707e+01 +6629 1 0.0 2.2793765314323437e+01 4.7341794771432344e-01 1.6539665937684369e+01 +4918 2 0.0 2.2833748377193221e+01 1.6347241025456409e+00 1.9637313205360631e+01 +5467 2 0.0 2.5189560409802009e+01 5.7257039721330394e-01 2.1666591966694401e+01 +4919 1 0.0 2.2569586227683530e+01 2.3779917091394704e+00 2.0182414540927333e+01 +6970 2 0.0 2.8014246574134770e+01 -2.3975756950960492e-01 1.8830289289725940e+01 +5468 1 0.0 2.4581860105666010e+01 -1.0911528196223430e-01 2.1273749072496905e+01 +4862 1 0.0 2.8068972834638146e+01 3.5304035143348469e+00 1.7163123153626263e+01 +7209 1 0.0 2.7592861086930096e+01 3.1688382502527821e+00 2.6680530037172804e+01 +6804 1 0.0 2.6464525309320173e+01 1.2639342314497635e+00 2.6393403981141219e+01 +3718 2 0.0 2.3897801704839129e+01 1.1431654123094226e+00 2.4210567646064185e+01 +3720 1 0.0 2.4257090096681246e+01 6.1386610441716294e-01 2.4963530237137395e+01 +3719 1 0.0 2.3105856841124304e+01 7.8640663733729799e-01 2.3833550328466959e+01 +1361 1 0.0 2.4798148771157837e+01 2.4270999311510653e+00 2.6584279150866482e+01 +1808 1 0.0 2.5432370154895448e+01 2.4788606164297753e+00 2.4056409548466338e+01 +6803 1 0.0 2.5860049015758790e+01 -8.0854357884168171e-02 2.6964004434727769e+01 +5469 1 0.0 2.4777933131584263e+01 7.4672363660666297e-01 2.2503794785045578e+01 +7207 2 0.0 2.7862869469874646e+01 2.2287953442671635e+00 2.6507726599784736e+01 +1360 2 0.0 2.4365508485052612e+01 3.2366330701310964e+00 2.6940849597723354e+01 +6802 2 0.0 2.5665026757965212e+01 7.5298158913810576e-01 2.6562744648473657e+01 +1807 2 0.0 2.5918434779253332e+01 3.2963806386320318e+00 2.3746588569400917e+01 +1809 1 0.0 2.6850353908489812e+01 3.0595026933784251e+00 2.3729723067789404e+01 +3194 1 0.0 2.2619309437403750e+01 2.3565961245661229e+00 2.6460430120012688e+01 +8130 1 0.0 2.7901839722962951e+01 2.0729374698814915e+00 2.2153617352421751e+01 +1323 1 0.0 2.4485582821900579e+01 6.4776318903562857e-01 2.9172825176629861e+01 +1945 2 0.0 2.6013286277710353e+01 1.2664762627959862e+00 3.1273572000124748e+01 +2162 1 0.0 2.7834378993627780e+01 1.4556062765004520e+00 2.9598386977870817e+01 +2917 2 0.0 2.5014163210576239e+01 3.4700501316217771e+00 2.9469534155844105e+01 +1947 1 0.0 2.6294104965801342e+01 1.4672373632268350e+00 3.2187564425823780e+01 +1946 1 0.0 2.5393035144219603e+01 1.9186607640656792e+00 3.1013723619484864e+01 +1321 2 0.0 2.3825885876039294e+01 -3.7127341140274550e-02 2.8934975542876213e+01 +8485 2 0.0 2.4130359703731177e+01 1.7565248928461390e+00 3.5066114969473915e+01 +3968 1 0.0 2.7765438348637446e+01 2.4394842344879799e+00 3.7534684570868706e+01 +3969 1 0.0 2.7442675526618324e+01 3.2885913196805370e+00 3.6341704819986418e+01 +8188 2 0.0 2.6609396954720737e+01 2.7921573899998315e+00 3.3933197667210351e+01 +3864 1 0.0 2.4045311692150786e+01 1.7184571606163774e+00 3.7972253579925450e+01 +3862 2 0.0 2.4784826113861858e+01 2.1306803048697489e+00 3.7536994315023506e+01 +8486 1 0.0 2.3168557940456495e+01 1.9380636161922165e+00 3.5064122316854977e+01 +3863 1 0.0 2.4641506015429407e+01 2.0421779642006972e+00 3.6568255587518735e+01 +8487 1 0.0 2.4618804086359162e+01 2.3042481272031741e+00 3.4434205242417931e+01 +8189 1 0.0 2.7207055437271872e+01 2.2459488087868307e+00 3.4436967671618859e+01 +6438 1 0.0 2.4703386958534509e+01 -6.6180392461619719e-02 3.5008790783322041e+01 +3967 2 0.0 2.8078674649947111e+01 2.5897557981166641e+00 3.6618474172952233e+01 +8386 2 0.0 2.3548264327411800e+01 1.0652360786191548e+00 4.1599556840389170e+01 +6325 2 0.0 2.5910694011038565e+01 -5.4923383296243966e-02 4.0402955674070071e+01 +8387 1 0.0 2.3610857254225497e+01 1.3948152183993625e+00 4.2497375364969102e+01 +8388 1 0.0 2.3108659407218632e+01 2.5871011410475420e-01 4.1735875667150196e+01 +6326 1 0.0 2.5129825345220926e+01 4.2047450728667135e-01 4.0734240805241342e+01 +6076 2 0.0 2.8059981911473521e+01 1.6154388004586278e+00 3.9761898703039009e+01 +7884 1 0.0 2.5440063856228008e+01 3.3130645433967176e+00 4.0637902787097104e+01 +6078 1 0.0 2.7501178875962310e+01 1.1428303039257064e+00 4.0346769821549898e+01 +7832 1 0.0 2.8108456376777820e+01 1.1682232820261101e-01 4.3077453684069582e+01 +6327 1 0.0 2.5744362225141245e+01 -2.6819706276495470e-01 3.9514241176444841e+01 +6480 1 0.0 2.5358665547445455e+01 4.5782098567934861e+00 1.8559702903607986e+00 +7569 1 0.0 2.2695642870776698e+01 5.9876571827779470e+00 3.8511992247703262e+00 +6479 1 0.0 2.6430408694677482e+01 4.5698921344922709e+00 7.5991122799466804e-01 +7568 1 0.0 2.4036213901920942e+01 6.4330408714793572e+00 4.5256785335254017e+00 +3005 1 0.0 2.6147795474060327e+01 4.3806175570948502e+00 4.0537320756355539e+00 +5694 1 0.0 2.3403386311891644e+01 3.8866996996858951e+00 4.7610785722953270e+00 +3004 2 0.0 2.5820077961119726e+01 5.3057687520149157e+00 3.8425379857299182e+00 +7567 2 0.0 2.3247730645275404e+01 6.7635530128153354e+00 4.0929841780206102e+00 +3006 1 0.0 2.6386552540480441e+01 5.8527648917203692e+00 4.4268229787216207e+00 +6478 2 0.0 2.5463191373893377e+01 4.4168306382265250e+00 9.0095476045109835e-01 +93 1 0.0 2.3662931309566243e+01 4.5072091841194144e+00 7.8866728819707070e+00 +736 2 0.0 2.6639952067912709e+01 6.3645428662981605e+00 6.6152602240924043e+00 +737 1 0.0 2.7182959727480775e+01 5.6964143794357494e+00 7.1138268695062781e+00 +91 2 0.0 2.4177487597569709e+01 4.2882153870361277e+00 7.0702356238841420e+00 +738 1 0.0 2.5745623772849157e+01 6.1118672844657675e+00 6.8511485129976988e+00 +2050 2 0.0 2.3288647594664027e+01 6.8046352811869015e+00 8.6069073501384725e+00 +5090 1 0.0 2.7541908436135639e+01 5.0725453531219156e+00 9.4389225246479143e+00 +1970 1 0.0 2.2523833018237422e+01 5.5714761834053510e+00 9.1584084736363334e+00 +5089 2 0.0 2.7837600581424542e+01 4.7481358374129305e+00 8.6063107105200132e+00 +5626 2 0.0 2.7388560689310435e+01 6.8913794866741327e+00 1.0430420925665267e+01 +5091 1 0.0 2.7469996037994239e+01 3.8690633424180563e+00 8.4591918945431885e+00 +2052 1 0.0 2.3928292612959766e+01 7.4479192839306743e+00 8.9940312879745736e+00 +2051 1 0.0 2.2595461418682220e+01 7.2708284796105884e+00 8.0982447153609751e+00 +6562 2 0.0 2.5928383547186993e+01 6.0191810875998444e+00 1.4679951616953813e+01 +425 1 0.0 2.2523332711759249e+01 6.4288898357714341e+00 1.4398548217527592e+01 +6563 1 0.0 2.5367364027109584e+01 6.5166099447039363e+00 1.4040234193249878e+01 +4532 1 0.0 2.7796464217897256e+01 5.8064223828426504e+00 1.3733893983124528e+01 +6564 1 0.0 2.5686321447112498e+01 5.0585617109645664e+00 1.4528566529887700e+01 +3351 1 0.0 2.3121547643567492e+01 3.9650832540966441e+00 1.4289293285649030e+01 +5627 1 0.0 2.7238787215849072e+01 6.5315091823464906e+00 1.1295920994053210e+01 +424 2 0.0 2.2712448597737747e+01 7.3619459060807069e+00 1.4513637402635606e+01 +1766 1 0.0 2.3422032951695009e+01 3.9432188895097653e+00 1.1933867450663332e+01 +426 1 0.0 2.3497570742440963e+01 7.5456760794696232e+00 1.3987791276551901e+01 +1371 1 0.0 2.7291086654166651e+01 5.8972695770561012e+00 1.7044042783508338e+01 +3687 1 0.0 2.5446300279473231e+01 7.2083775860931842e+00 1.6779401450656323e+01 +6340 2 0.0 2.5020407173204116e+01 4.4476572223487549e+00 2.1010234035983892e+01 +6342 1 0.0 2.5483748875630138e+01 3.7475562764998260e+00 2.0495018078493878e+01 +4041 1 0.0 2.4168748867885217e+01 5.4005514768715708e+00 1.9465214564254715e+01 +1369 2 0.0 2.7548968681421659e+01 6.6593426600152954e+00 1.7564007529303527e+01 +4039 2 0.0 2.3500952467473819e+01 5.5373721324116332e+00 1.8775317041920740e+01 +803 1 0.0 2.4120175619896585e+01 4.1398516530796190e+00 1.7914092166854005e+01 +1370 1 0.0 2.7909449190685493e+01 6.3296079939229246e+00 1.8423025506425788e+01 +4040 1 0.0 2.3865167611836682e+01 6.3391808622445209e+00 1.8297557409821472e+01 +6341 1 0.0 2.5265045270259218e+01 4.0707060052316164e+00 2.1884829342936719e+01 +5916 1 0.0 2.5904150263593358e+01 7.5480819083826285e+00 2.1952616038690273e+01 +21 1 0.0 2.4788853077266687e+01 6.2620987391843297e+00 2.5293748227963444e+01 +19 2 0.0 2.4557650198575423e+01 5.3588662745617217e+00 2.4984480397906772e+01 +1362 1 0.0 2.4542908344384404e+01 4.0127799809328346e+00 2.6288296651358777e+01 +5505 1 0.0 2.6861110449057023e+01 5.3987572101326506e+00 2.6638790846331851e+01 +5503 2 0.0 2.7321847976829805e+01 4.9295912485517839e+00 2.7329167671707108e+01 +20 1 0.0 2.5212061914090690e+01 5.1710548399885337e+00 2.4296674276869691e+01 +6780 1 0.0 2.7737824633148641e+01 5.2316896983455745e+00 2.2535078143915854e+01 +6778 2 0.0 2.7835019465286948e+01 6.1143593001533922e+00 2.2074640746341743e+01 +6929 1 0.0 2.2631923543429288e+01 5.4501425225680844e+00 2.4346593913435989e+01 +5638 2 0.0 2.7370211086739960e+01 7.1245869900050947e+00 3.1810348065335244e+01 +1848 1 0.0 2.6753385100755647e+01 6.2691409934083335e+00 3.0388527740059537e+01 +5639 1 0.0 2.7447545999699724e+01 6.5742802048617586e+00 3.2601042719605516e+01 +4910 1 0.0 2.3075912974113223e+01 6.8812423310030617e+00 2.8999094359085909e+01 +1847 1 0.0 2.5816516702965650e+01 5.1052125754197348e+00 2.9956845921284454e+01 +1846 2 0.0 2.6241737090787723e+01 5.9338978734154137e+00 2.9602900157600509e+01 +5504 1 0.0 2.6922388843190568e+01 5.2361349732518070e+00 2.8145000942451006e+01 +4909 2 0.0 2.2503794679315494e+01 6.0790560546442913e+00 2.9089781614605712e+01 +2919 1 0.0 2.4111665637311372e+01 3.6895482141000731e+00 2.9785939720460160e+01 +4634 1 0.0 2.5150215281027879e+01 7.5364829866928833e+00 2.9058132486602091e+01 +2918 1 0.0 2.4858316829000081e+01 3.6125071983319130e+00 2.8447301024493346e+01 +6874 2 0.0 2.5100947977321507e+01 4.8488736418867520e+00 3.7284422910525109e+01 +6875 1 0.0 2.5406658451414369e+01 5.3031505040801816e+00 3.8078017267240085e+01 +8110 2 0.0 2.7261495961233738e+01 5.5111597604467093e+00 3.4419435646901093e+01 +8112 1 0.0 2.6428891726130310e+01 5.8130835521689450e+00 3.4810665243982740e+01 +8190 1 0.0 2.6933042228964421e+01 3.7282386648465380e+00 3.3964800462479246e+01 +3010 2 0.0 2.4371626900679271e+01 6.4457982243287146e+00 3.5091373249378108e+01 +3011 1 0.0 2.4469398704142755e+01 5.8116739031396190e+00 3.5780365853651347e+01 +6876 1 0.0 2.4863623993686250e+01 3.9182748130829852e+00 3.7652086653039703e+01 +3012 1 0.0 2.4867355457728571e+01 7.1791958301114640e+00 3.5567772284583413e+01 +8111 1 0.0 2.7991058571087990e+01 6.1183510460488542e+00 3.4736804149282818e+01 +6248 1 0.0 2.2792807016425311e+01 5.1523842146399561e+00 3.4280492533686470e+01 +5963 1 0.0 2.6635599747861320e+01 7.3200166410160081e+00 3.7093146143353891e+01 +6688 2 0.0 2.6942470383869754e+01 6.3364618028039281e+00 3.9052736808613062e+01 +34 2 0.0 2.4296466091001875e+01 6.0664465776671248e+00 4.2855076588347742e+01 +36 1 0.0 2.4326428068298217e+01 5.7553041785677834e+00 4.3762665435465351e+01 +6285 1 0.0 2.2936517061396827e+01 4.7751037404342300e+00 4.0499635166788806e+01 +6689 1 0.0 2.6762064710711716e+01 6.8656232717434378e+00 3.9825049853919637e+01 +35 1 0.0 2.4836028966986959e+01 5.4068719248178265e+00 4.2302931536153878e+01 +7882 2 0.0 2.5548905408513690e+01 4.2686568329700147e+00 4.0622137374582039e+01 +5537 1 0.0 2.3280003623478802e+01 7.5419453834765786e+00 3.9085548221267842e+01 +3920 1 0.0 2.7537662695681099e+01 7.2422615161136159e+00 4.1808168342774877e+01 +7883 1 0.0 2.6311792302231982e+01 4.4633247176718456e+00 4.0117664434819943e+01 +6690 1 0.0 2.7923586337100470e+01 6.2863707965052331e+00 3.9033201060363879e+01 +2930 1 0.0 2.2655106065441348e+01 7.0143270780289253e+00 4.2403205126620804e+01 +7190 1 0.0 2.6787522356397208e+01 8.3988025543429021e+00 3.0382735658615685e+00 +7189 2 0.0 2.6526605486100472e+01 8.2443975141996741e+00 2.1640368705613979e+00 +6243 1 0.0 2.3856475349824262e+01 1.0706482134883466e+01 4.3154131056134357e+00 +8228 1 0.0 2.6268481421674512e+01 1.0500222685057706e+01 1.2123466188516898e+00 +8186 1 0.0 2.3162715431241299e+01 1.0306838628783922e+01 2.4070057555682838e+00 +6242 1 0.0 2.3143929776693021e+01 9.4320952465956616e+00 4.8248759369542897e+00 +3445 2 0.0 2.3683990875591284e+01 8.3887183906029303e+00 1.6550551357065526e+00 +6241 2 0.0 2.3877071828177545e+01 1.0025951460957339e+01 5.0239878570787235e+00 +3447 1 0.0 2.3728185619163614e+01 7.8159820396514270e+00 2.4310082216965117e+00 +7191 1 0.0 2.7395316369108809e+01 8.2882823994402841e+00 1.6495750925744777e+00 +8227 2 0.0 2.5575664037715445e+01 1.1115267674051802e+01 8.8038413196609389e-01 +3446 1 0.0 2.4575334608094522e+01 8.3712613403399398e+00 1.3015055111643408e+00 +8229 1 0.0 2.5466301372497725e+01 1.0828679117012179e+01 -5.5719151063000572e-02 +8185 2 0.0 2.3256103183309367e+01 1.1284206633023789e+01 2.5273467959751015e+00 +8187 1 0.0 2.3970616389938211e+01 1.1409045557299043e+01 1.8495221515620579e+00 +60 1 0.0 2.3687836037053138e+01 1.0825452717763920e+01 6.6254238990724623e+00 +2804 1 0.0 2.5108266352898074e+01 9.2174719843780224e+00 1.0112668603485799e+01 +5101 2 0.0 2.6897495536584302e+01 1.1322511486776195e+01 7.8336314964860758e+00 +2805 1 0.0 2.5939968971067998e+01 7.7683850724599957e+00 1.0256180228737190e+01 +4835 1 0.0 2.6438475857942407e+01 8.2157867171375845e+00 6.3203814979771025e+00 +4834 2 0.0 2.6317528085505099e+01 9.1395773779408636e+00 6.0237043107917083e+00 +5102 1 0.0 2.6919621966906199e+01 1.0473868953576785e+01 7.3125986814968256e+00 +5103 1 0.0 2.7565169060351334e+01 1.1161975916507430e+01 8.5398629527798953e+00 +59 1 0.0 2.3509306014631498e+01 1.1062423810139761e+01 8.3112629697179425e+00 +4836 1 0.0 2.5421694117707698e+01 9.2831904962354255e+00 5.6777555861726015e+00 +58 2 0.0 2.3260603122303674e+01 1.1319008388060551e+01 7.3957778012873838e+00 +2803 2 0.0 2.4984545630130675e+01 8.2583771266609904e+00 1.0263743711036710e+01 +8162 1 0.0 2.5603426557524433e+01 1.1330383259769606e+01 9.1432359214903247e+00 +8161 2 0.0 2.4775219416640354e+01 1.1072126224646645e+01 9.6423135501743804e+00 +5628 1 0.0 2.8036623876623022e+01 7.6583585402966072e+00 1.0452347514367656e+01 +4349 1 0.0 2.7623641713851324e+01 8.4332619354289484e+00 1.5380752730496660e+01 +7921 2 0.0 2.4856040840593980e+01 8.3765374260662426e+00 1.3092265203509484e+01 +7922 1 0.0 2.4904021730660475e+01 8.4733598497727858e+00 1.2104019005275109e+01 +7923 1 0.0 2.4914168758063418e+01 9.2605434645378448e+00 1.3413050181400664e+01 +1579 2 0.0 2.7706224286072196e+01 1.1203260336484222e+01 1.1928773745195668e+01 +1581 1 0.0 2.7093145668183158e+01 1.1160345190255137e+01 1.2683867794387595e+01 +4372 2 0.0 2.5190731860108706e+01 1.1325235528379389e+01 1.3953017764966503e+01 +3686 1 0.0 2.4052782305128826e+01 7.6025184905236909e+00 1.6392095077667157e+01 +4373 1 0.0 2.5484063055979348e+01 1.1224510651835685e+01 1.4897257797645034e+01 +2031 1 0.0 2.6427825432972035e+01 1.0740872786078652e+01 1.7420947065480057e+01 +5209 2 0.0 2.5934525886116177e+01 9.5826959149425512e+00 1.8734099648948487e+01 +7014 1 0.0 2.7841940716362910e+01 8.9393962303625880e+00 2.0420412490503171e+01 +2736 1 0.0 2.2751540524552311e+01 1.1003994224739763e+01 1.8907671715772064e+01 +5210 1 0.0 2.5295293116797147e+01 8.8754581139619440e+00 1.8494799572434637e+01 +5211 1 0.0 2.5665335162777641e+01 9.9765915394309221e+00 1.9606693686548638e+01 +7120 2 0.0 2.2944698314564274e+01 9.9170703827634785e+00 1.7375380416906747e+01 +6580 2 0.0 2.4971033168011186e+01 1.0909061244779611e+01 2.1179952137496493e+01 +6581 1 0.0 2.4908962471828431e+01 9.9692572129331793e+00 2.1580107973288726e+01 +6582 1 0.0 2.4132927210423141e+01 1.1054434522441825e+01 2.0709089914819263e+01 +7122 1 0.0 2.3847620535851295e+01 9.7153175918294927e+00 1.7111275892320801e+01 +3685 2 0.0 2.4723579699157249e+01 7.7488224248111628e+00 1.7112437601814253e+01 +2029 2 0.0 2.6469054713082198e+01 1.1463829727185480e+01 1.6720693091690862e+01 +7121 1 0.0 2.2554767483585099e+01 1.0544824390195460e+01 1.6704139694853794e+01 +5915 1 0.0 2.4363044520697056e+01 7.7745309952104265e+00 2.2061823723568558e+01 +2003 1 0.0 2.5669988631738875e+01 9.7338984409724372e+00 2.7066651354231709e+01 +3021 1 0.0 2.5044215189355693e+01 8.4434154351186610e+00 2.4852928714245021e+01 +3019 2 0.0 2.5401592021847396e+01 7.8960019547956168e+00 2.5593758549896371e+01 +7011 1 0.0 2.3353150845861347e+01 8.3856399039134271e+00 2.7242174596403828e+01 +7009 2 0.0 2.2500547729257082e+01 8.5139419519558786e+00 2.6794568441661518e+01 +5914 2 0.0 2.5252943326086200e+01 8.2041634697071846e+00 2.2307377946234869e+01 +3091 2 0.0 2.7524787072114044e+01 1.0289895483767101e+01 2.3784706276046411e+01 +3020 1 0.0 2.6360495766124838e+01 7.9197454729310106e+00 2.5440801080186304e+01 +3093 1 0.0 2.7759723098745521e+01 9.4254720517686685e+00 2.4098191563423626e+01 +3092 1 0.0 2.6914817850709820e+01 1.0193898129211258e+01 2.3024738633544789e+01 +2002 2 0.0 2.6064979213942877e+01 1.0668165248023268e+01 2.7175742125942879e+01 +5950 2 0.0 2.8032088867762152e+01 7.5558155656816446e+00 2.4499665215398920e+01 +2004 1 0.0 2.6797181843407671e+01 1.0515848009379637e+01 2.7847633063554166e+01 +5184 1 0.0 2.3119652199168346e+01 1.0208100822847722e+01 3.1169172160746818e+01 +7224 1 0.0 2.6461265954941695e+01 1.0861013048558879e+01 3.0574405930825481e+01 +4635 1 0.0 2.4276855295821509e+01 8.6899110612577033e+00 2.9620289790420181e+01 +2777 1 0.0 2.6295401567347113e+01 8.7961197862252138e+00 3.2868234042767497e+01 +4633 2 0.0 2.4602422076446754e+01 8.3440648886434676e+00 2.8767080282857631e+01 +5182 2 0.0 2.2915304710857100e+01 9.4029379250527860e+00 3.0609066683286837e+01 +2776 2 0.0 2.5858861983059601e+01 9.6690240376157615e+00 3.3060669836191806e+01 +6084 1 0.0 2.6379704715407328e+01 1.0731223057441550e+01 3.6558641715542151e+01 +5964 1 0.0 2.5832003416072446e+01 8.7722275761737123e+00 3.7304460538902845e+01 +5962 2 0.0 2.5959748212400463e+01 7.9848357352809991e+00 3.6706676831599069e+01 +6082 2 0.0 2.7222287503115307e+01 1.1126308542027061e+01 3.6720298804864498e+01 +6083 1 0.0 2.7444050620866356e+01 1.0782681272768786e+01 3.7653909177960216e+01 +5030 1 0.0 2.4170443603939177e+01 1.0242575604822568e+01 3.8686361932581633e+01 +2778 1 0.0 2.5543712940642017e+01 9.5226448735626139e+00 3.3967928727048161e+01 +6818 1 0.0 2.3543163576146629e+01 1.1376466384806434e+01 3.3570850424136893e+01 +7024 2 0.0 2.4524514135920082e+01 1.0776883214635392e+01 3.5371674331688709e+01 +5029 2 0.0 2.4842206641226191e+01 9.5669052696792001e+00 3.8614326078786490e+01 +7026 1 0.0 2.3856541745854166e+01 1.0872976194521319e+01 3.6097786025117628e+01 +2250 1 0.0 2.2690697091572073e+01 7.5558263997661763e+00 3.5041608097677880e+01 +4148 1 0.0 2.4313175207564459e+01 1.0843096033176097e+01 4.2641036889126923e+01 +5031 1 0.0 2.4878525273899374e+01 9.1772514603277777e+00 3.9499687038095146e+01 +6193 2 0.0 2.5498304845401346e+01 8.2221783715074768e+00 4.1005215520612097e+01 +6194 1 0.0 2.5511984623638803e+01 8.9765925780784368e+00 4.1512933242525719e+01 +4149 1 0.0 2.3841998073534217e+01 9.5015624343532181e+00 4.3396231707718144e+01 +4505 1 0.0 2.7825203417012037e+01 8.8156845434034192e+00 3.8834115488190847e+01 +6858 1 0.0 2.6820969225125015e+01 1.1046670255182516e+01 4.0620009514094718e+01 +4147 2 0.0 2.4592928470743352e+01 1.0137770608333883e+01 4.3237340366847860e+01 +6195 1 0.0 2.4808326592395449e+01 7.6739807755247682e+00 4.1375261786267700e+01 +4504 2 0.0 2.7999416427027327e+01 9.7390190451217507e+00 3.9035429930718465e+01 +6856 2 0.0 2.6410583005290352e+01 1.1406318549852235e+01 4.1376607372174917e+01 +4999 2 0.0 2.7501991438420266e+01 1.2509150350980558e+01 5.1211021462214426e+00 +2019 1 0.0 2.6208707752904409e+01 1.5252542342092442e+01 1.1814232815918337e+00 +5156 1 0.0 2.2740501746496491e+01 1.4077489247153846e+01 6.7366982034737177e-02 +288 1 0.0 2.5522984627623114e+01 1.5114682285865234e+01 3.4366165589845012e+00 +7730 1 0.0 2.7467309702836410e+01 1.3563455849932732e+01 -1.4006375994727768e-01 +286 2 0.0 2.5298767329476810e+01 1.4559850645423689e+01 4.2151717500671122e+00 +7731 1 0.0 2.6178477751774984e+01 1.3018223862142152e+01 5.0695348833650045e-01 +287 1 0.0 2.6020218436549932e+01 1.3925498173544289e+01 4.2354358301551374e+00 +7729 2 0.0 2.6530678629682541e+01 1.3803178937468354e+01 7.8322760962560967e-02 +6741 1 0.0 2.6578589692881312e+01 1.4129170096008044e+01 1.0174576955408742e+01 +6739 2 0.0 2.7150970538994375e+01 1.3443733436120516e+01 9.7999475651951649e+00 +6740 1 0.0 2.7639555303799632e+01 1.2994972795155251e+01 1.0571027290959186e+01 +4841 1 0.0 2.4646498644444378e+01 1.5246208565309111e+01 5.7108000736679694e+00 +7771 2 0.0 2.2462967138815543e+01 1.4561086084943097e+01 9.8831507968679215e+00 +5001 1 0.0 2.7244836175142176e+01 1.1656498874027921e+01 5.5093815911511488e+00 +6435 1 0.0 2.2789337990534854e+01 1.4392902060792863e+01 6.9807848850621204e+00 +1289 1 0.0 2.4478437523380762e+01 1.4869717488876178e+01 1.0329361944814231e+01 +8163 1 0.0 2.4854141821394947e+01 1.1620662594532325e+01 1.0429959603001027e+01 +7254 1 0.0 2.4088989783177585e+01 1.3947842664912720e+01 1.2536764895838138e+01 +5770 2 0.0 2.3566894307341201e+01 1.4594853633960645e+01 1.6161631936757921e+01 +7253 1 0.0 2.2679078134808087e+01 1.3408846040766559e+01 1.2736226836564560e+01 +5772 1 0.0 2.3947099031273481e+01 1.4290342152075475e+01 1.5342995774652135e+01 +7252 2 0.0 2.3483160531832926e+01 1.3654944605703148e+01 1.3247435626663208e+01 +1288 2 0.0 2.5226089181476297e+01 1.5035192982217236e+01 1.0994614376214694e+01 +4374 1 0.0 2.4552307213114524e+01 1.2033001924504672e+01 1.3979146229285263e+01 +2734 2 0.0 2.2808014024677750e+01 1.1573637129609972e+01 1.9664364872059110e+01 +1372 2 0.0 2.6315099595550205e+01 1.5282958791791041e+01 1.9352006362121571e+01 +772 2 0.0 2.4627058931479223e+01 1.3300924908189435e+01 1.8234510290674681e+01 +5771 1 0.0 2.3940191710494421e+01 1.4073882621740527e+01 1.6905064704291821e+01 +773 1 0.0 2.3839228292241380e+01 1.3238021769801900e+01 1.8803713203712590e+01 +2030 1 0.0 2.5869832662331557e+01 1.2069404162192358e+01 1.7182219143640136e+01 +774 1 0.0 2.5221224516222662e+01 1.4096020930375660e+01 1.8530732492909440e+01 +1374 1 0.0 2.6642579759989182e+01 1.4864990665223207e+01 2.0184300550049254e+01 +6089 1 0.0 2.4062241697327508e+01 1.3543069466684576e+01 2.3452816648161498e+01 +776 1 0.0 2.4172353372073164e+01 1.3343529806238346e+01 2.5691115143237166e+01 +775 2 0.0 2.4411892542772808e+01 1.3890128583188451e+01 2.4904197759652774e+01 +1309 2 0.0 2.7762933443476857e+01 1.3477372135966672e+01 2.3878569063807888e+01 +2684 1 0.0 2.4703178869647267e+01 1.1693313669623040e+01 2.7317184380293735e+01 +6088 2 0.0 2.3818719095787245e+01 1.3397151157730381e+01 2.2454007358799434e+01 +777 1 0.0 2.4132239303508555e+01 1.4820050809621156e+01 2.5158938832544742e+01 +1311 1 0.0 2.6891914730938474e+01 1.3234602944519860e+01 2.4145162870599641e+01 +2683 2 0.0 2.4168382254764410e+01 1.2549197957391076e+01 2.7286296164601534e+01 +6090 1 0.0 2.4453767020619907e+01 1.2706397770835215e+01 2.2206044882860191e+01 +8448 1 0.0 2.3232788903524629e+01 1.5251940395153685e+01 2.2029395985493124e+01 +2685 1 0.0 2.4818931473325893e+01 1.3083882292876506e+01 2.7825485553431417e+01 +491 1 0.0 2.6988041348260271e+01 1.4087292788442461e+01 2.8910119861392502e+01 +490 2 0.0 2.6073969681579143e+01 1.3894513083503409e+01 2.9144967345607604e+01 +492 1 0.0 2.6105923409635160e+01 1.3126323778482289e+01 2.9784671947633637e+01 +2853 1 0.0 2.6131104796570042e+01 1.5242861961144529e+01 3.2095042043127478e+01 +6817 2 0.0 2.3235302542118919e+01 1.1781370786625805e+01 3.2708597862168034e+01 +7222 2 0.0 2.5871124632954640e+01 1.1659245024741063e+01 3.0694886317510139e+01 +2417 1 0.0 2.3879097431635490e+01 1.3589855197990579e+01 3.2648461395759611e+01 +2416 2 0.0 2.4224435199279892e+01 1.4461198088452548e+01 3.2628713301076488e+01 +5700 1 0.0 2.2712453953394540e+01 1.1694733202443834e+01 2.8052863389061827e+01 +7530 1 0.0 2.4630872098836527e+01 1.4889805811530396e+01 2.9229077617305368e+01 +7223 1 0.0 2.5549386932611082e+01 1.1556860203859706e+01 3.1590764843447939e+01 +7529 1 0.0 2.3842266676311393e+01 1.5354134857119989e+01 3.0346629967771950e+01 +4479 1 0.0 2.3033390664841750e+01 1.2508875548908385e+01 3.7819437748029998e+01 +4800 1 0.0 2.3394745020458700e+01 1.4757948001340067e+01 3.6438937380669529e+01 +4798 2 0.0 2.3533180152215806e+01 1.4442271465827739e+01 3.7372842858521324e+01 +908 1 0.0 2.6819508483140805e+01 1.4093936150777365e+01 3.4816714481366446e+01 +907 2 0.0 2.6333226705329782e+01 1.3258814400201604e+01 3.4586586469995538e+01 +4799 1 0.0 2.4365015080643360e+01 1.4911315346096970e+01 3.7679938120891563e+01 +316 2 0.0 2.6196587801799140e+01 1.5152613112051801e+01 3.8014038115116833e+01 +909 1 0.0 2.5919227784013490e+01 1.3637696139709391e+01 3.3790384652397890e+01 +7025 1 0.0 2.5007130837992932e+01 1.1598955391501148e+01 3.5178585185955313e+01 +318 1 0.0 2.6747102133118535e+01 1.5054892942064026e+01 3.7202255746245456e+01 +4477 2 0.0 2.2765569283127409e+01 1.1564691756350232e+01 3.7696794507709512e+01 +4121 1 0.0 2.7883768434642409e+01 1.2568755588155755e+01 3.3463979660620254e+01 +8123 1 0.0 2.8065684030962395e+01 1.2889669157452898e+01 3.6700454948994192e+01 +317 1 0.0 2.6161905442547550e+01 1.4273668318274179e+01 3.8407167553004115e+01 +2418 1 0.0 2.3985098104262718e+01 1.4853778514562437e+01 3.3458897436488414e+01 +8271 1 0.0 2.5027176494139912e+01 1.4568283394344647e+01 4.0439009765023300e+01 +6857 1 0.0 2.7178522606592310e+01 1.1747076471793431e+01 4.1881433046952594e+01 +5157 1 0.0 2.3144746073164367e+01 1.3358639502659488e+01 4.3391107823283392e+01 +8270 1 0.0 2.5598367848770923e+01 1.3244408118126652e+01 4.0730617441895291e+01 +8269 2 0.0 2.5125271369946951e+01 1.3705226131877371e+01 4.0028846458540684e+01 +7862 1 0.0 2.3087731094428253e+01 1.2349893048963514e+01 4.1121975889154527e+01 +5155 2 0.0 2.3396615707938505e+01 1.4065358853492731e+01 4.3943033006281127e+01 +7861 2 0.0 2.2770281892388034e+01 1.2156643803939490e+01 4.2068224923330732e+01 +5187 1 0.0 2.2567174143468520e+01 1.5262151676562134e+01 4.2983198496066137e+01 +6266 1 0.0 2.3642851139271137e+01 1.8975374491280188e+01 2.9872189279241312e-01 +2017 2 0.0 2.6287846783596851e+01 1.5926785790078316e+01 1.9483287729522645e+00 +6015 1 0.0 2.6404013536154437e+01 1.7888750782650749e+01 1.3312631139616111e+00 +2342 1 0.0 2.7770931921416860e+01 1.9215830272433482e+01 6.8202230854129686e-03 +1416 1 0.0 2.7693375845150669e+01 1.8770365380771498e+01 3.1568779789274957e+00 +3196 2 0.0 2.2783205456351617e+01 1.8988017504672083e+01 2.1919537541549947e+00 +6013 2 0.0 2.6802702947012722e+01 1.8788318405718673e+01 1.3131963913634950e+00 +2018 1 0.0 2.7205545097484777e+01 1.5801863959792023e+01 2.2153173856927055e+00 +1414 2 0.0 2.8129891598759844e+01 1.9024063588483489e+01 3.9920313942129040e+00 +3385 2 0.0 2.5911206688040014e+01 1.7625934244729862e+01 7.7095208988599975e+00 +5575 2 0.0 2.5798212657425559e+01 1.7839507184774462e+01 1.0801069719568991e+01 +947 1 0.0 2.3257207058481292e+01 1.7019457502180469e+01 6.0858082832986797e+00 +3387 1 0.0 2.5796720886400021e+01 1.7547322401926223e+01 8.6973009412944542e+00 +4842 1 0.0 2.4951788881901038e+01 1.5929924307710561e+01 7.1077124336427016e+00 +5262 1 0.0 2.6460042645204606e+01 1.9351719771554343e+01 6.6251685674266954e+00 +3386 1 0.0 2.6848199180119632e+01 1.7380152110347623e+01 7.5253800431637110e+00 +4840 2 0.0 2.4223749963833491e+01 1.5619098901113139e+01 6.6039747452074709e+00 +946 2 0.0 2.2466982698347284e+01 1.7566359083836563e+01 5.8315410155949712e+00 +1290 1 0.0 2.5540474179098965e+01 1.5968661717490122e+01 1.0813896798343883e+01 +3455 1 0.0 2.6083242663690189e+01 1.6884375011573532e+01 1.4209478721309891e+01 +3454 2 0.0 2.6210771495902328e+01 1.6256590601150048e+01 1.3495278833242409e+01 +4435 2 0.0 2.6087588387421537e+01 1.7858775524050536e+01 1.5884885468881624e+01 +2643 1 0.0 2.7661815389495199e+01 1.5958486493708438e+01 1.2734587566841729e+01 +4436 1 0.0 2.5097259418635645e+01 1.7762436212536318e+01 1.6081196480186108e+01 +3456 1 0.0 2.5646027489496166e+01 1.6483813175597074e+01 1.2778310196164190e+01 +7100 1 0.0 2.2866595467168167e+01 1.7708728085513602e+01 1.5797326282658336e+01 +4437 1 0.0 2.6320049829527555e+01 1.8787809957388546e+01 1.5867210387802409e+01 +5577 1 0.0 2.5154992396578624e+01 1.8464753948632232e+01 1.1312916210607753e+01 +5576 1 0.0 2.6699083283707672e+01 1.8045196092423328e+01 1.1107032316488390e+01 +1127 1 0.0 2.3360105440174543e+01 1.8662936155147033e+01 1.7856130615580518e+01 +1373 1 0.0 2.5854612810849943e+01 1.6085855015298307e+01 1.9547577122898034e+01 +3564 1 0.0 2.6631225556893455e+01 1.7749183907209542e+01 2.1909523191925260e+01 +6704 1 0.0 2.5473279645789376e+01 1.8509201915578011e+01 2.0167112619049608e+01 +6666 1 0.0 2.7514867831849166e+01 1.6248706205981318e+01 1.8028413240501017e+01 +6705 1 0.0 2.4468099819229330e+01 1.7428239178621009e+01 2.0869804717176709e+01 +6664 2 0.0 2.7954687362990487e+01 1.6837665431389180e+01 1.7402597171442441e+01 +6703 2 0.0 2.5374624764635726e+01 1.7643099226397037e+01 2.0635408569053499e+01 +7099 2 0.0 2.3311763537802157e+01 1.7432727009712469e+01 1.6627336258788596e+01 +6665 1 0.0 2.7280762828174137e+01 1.7085016009978752e+01 1.6732334382780692e+01 +8446 2 0.0 2.3040496183555721e+01 1.6144711237433558e+01 2.1615466844599858e+01 +7101 1 0.0 2.3282660207928455e+01 1.6425738398863761e+01 1.6616335655655362e+01 +619 2 0.0 2.3606270866492416e+01 1.6591465304000522e+01 2.4962930800607758e+01 +8224 2 0.0 2.5138379009430739e+01 1.8986378339479735e+01 2.5665857057614105e+01 +3563 1 0.0 2.7936589203683674e+01 1.6967433481587346e+01 2.2108477552094833e+01 +3218 1 0.0 2.5305506191003065e+01 1.8078021714347535e+01 2.7456705437125226e+01 +621 1 0.0 2.3140449699865886e+01 1.7065909413522373e+01 2.4289638812297234e+01 +8226 1 0.0 2.4984669815231026e+01 1.8302956563174327e+01 2.5024962109914938e+01 +620 1 0.0 2.3148878882422473e+01 1.6869751256849504e+01 2.5791492115865946e+01 +3562 2 0.0 2.7463605102741482e+01 1.7723426954341900e+01 2.2440658979343794e+01 +3758 1 0.0 2.7293065863221393e+01 1.9292918027840628e+01 2.3293738830380907e+01 +7528 2 0.0 2.3846905992198025e+01 1.5458358517966946e+01 2.9401562615060879e+01 +3219 1 0.0 2.4964484544357902e+01 1.7006519144874176e+01 2.8412698354257351e+01 +6123 1 0.0 2.7482089677119998e+01 1.7016017356346193e+01 3.1012670622664764e+01 +2165 1 0.0 2.4696538689843266e+01 1.9102652382577819e+01 3.2995212523056082e+01 +6122 1 0.0 2.7388091089138982e+01 1.7481281888654337e+01 2.9529762489090537e+01 +2851 2 0.0 2.6520861316007604e+01 1.6109395785148447e+01 3.2182443941067120e+01 +3217 2 0.0 2.5376301585532548e+01 1.7846947862889717e+01 2.8411852553782939e+01 +2166 1 0.0 2.4670645869123724e+01 1.7669572782573027e+01 3.2401068392661386e+01 +1872 1 0.0 2.2472059844121365e+01 1.8635646403126170e+01 3.2536588706186222e+01 +6121 2 0.0 2.8014661473209351e+01 1.7489741846379754e+01 3.0273398271123000e+01 +2164 2 0.0 2.4367977638893496e+01 1.8547868382995702e+01 3.2261596207806178e+01 +2852 1 0.0 2.6779596731372624e+01 1.5926903937351518e+01 3.3124669276814146e+01 +2414 1 0.0 2.6352318992558047e+01 1.6766893501132248e+01 3.5575801019272134e+01 +2883 1 0.0 2.2556378898685892e+01 1.5967344277418235e+01 3.4689182409862639e+01 +2415 1 0.0 2.7836623345032041e+01 1.6640070590089358e+01 3.5120446906795124e+01 +2413 2 0.0 2.6984297385914235e+01 1.6201015932791925e+01 3.5090930128578137e+01 +2882 1 0.0 2.3657414694243037e+01 1.6756602392831919e+01 3.5484135895344750e+01 +631 2 0.0 2.4736874301043077e+01 1.7817965647998371e+01 3.6390365488260301e+01 +632 1 0.0 2.4766852645526640e+01 1.8747704145886509e+01 3.6112488276529049e+01 +633 1 0.0 2.4689708751711350e+01 1.7820335363066437e+01 3.7341164945612334e+01 +3327 1 0.0 2.7293699692576809e+01 1.6781314071944809e+01 3.8641960430226945e+01 +2881 2 0.0 2.3495086090156445e+01 1.5967951466712822e+01 3.4914740567779106e+01 +6267 1 0.0 2.4670350049479165e+01 1.8199166579278778e+01 4.4101345784619625e+01 +2198 1 0.0 2.7198351927456677e+01 1.6864797672096770e+01 4.2853123004541516e+01 +8033 1 0.0 2.5276207224489070e+01 1.6694469246401827e+01 4.2193883685849741e+01 +8180 1 0.0 2.4269043936076415e+01 1.6703345253317863e+01 3.9995723076417121e+01 +3325 2 0.0 2.7870757844693713e+01 1.7430780138368981e+01 3.9068521903107509e+01 +6265 2 0.0 2.3991497889902341e+01 1.8849478064498520e+01 4.4056414566096976e+01 +8032 2 0.0 2.5563593808537782e+01 1.6821403977500278e+01 4.3131081272609919e+01 +3326 1 0.0 2.7311687355518742e+01 1.7970214027060955e+01 3.9601673869231988e+01 +7241 1 0.0 2.4674274629788936e+01 1.8668606385075915e+01 3.9851866937515240e+01 +8179 2 0.0 2.4385847289058777e+01 1.6181275948261678e+01 4.0805288155469484e+01 +8181 1 0.0 2.3456938829195447e+01 1.6101336064103702e+01 4.1130043793750772e+01 +5732 1 0.0 2.2572347123039467e+01 1.8463429151112166e+01 4.2781692616051629e+01 +7240 2 0.0 2.4273728593022383e+01 1.8199215873434582e+01 3.9117356031682064e+01 +8034 1 0.0 2.5397317766768268e+01 1.5953788550658121e+01 4.3515533473304515e+01 +7242 1 0.0 2.3314982747745056e+01 1.8356789590714936e+01 3.9212198436223105e+01 +6014 1 0.0 2.6126464574671775e+01 1.9478390875144544e+01 1.5899341731214194e+00 +195 1 0.0 2.5508636533074810e+01 2.1501791262641962e+01 2.2924636775813090e+00 +2635 2 0.0 2.6642342757606070e+01 2.2365186868183738e+01 3.3967790635244031e+00 +2636 1 0.0 2.6888036215884846e+01 2.1940823074036736e+01 4.2440132163731956e+00 +193 2 0.0 2.4895311902601115e+01 2.1086496900775156e+01 1.6078142160025417e+00 +2990 1 0.0 2.3689851774120083e+01 2.2411588355698843e+01 4.0979401159662343e-01 +194 1 0.0 2.4159624904179115e+01 2.0767746402361272e+01 2.1309303772833492e+00 +2637 1 0.0 2.6243050125149679e+01 2.3240031477181304e+01 3.7970939680800946e+00 +7342 2 0.0 2.3684605878843197e+01 2.0717859460179692e+01 5.1598996552948977e+00 +7646 1 0.0 2.3105739977393274e+01 2.2495193478104422e+01 4.7503806830506914e+00 +5261 1 0.0 2.6934709067795236e+01 1.9852243337182667e+01 5.2209432316247062e+00 +581 1 0.0 2.6672575238110024e+01 2.1821896721258696e+01 9.0358379616562363e+00 +7343 1 0.0 2.3422714281379012e+01 1.9831143025649443e+01 5.4977937540268851e+00 +7344 1 0.0 2.4461631300371337e+01 2.0858652335732582e+01 5.6998175349781857e+00 +7857 1 0.0 2.4600748930092983e+01 2.2786124396366070e+01 1.0037616457192712e+01 +7856 1 0.0 2.4442804115348334e+01 2.1339886274887480e+01 1.0673996430554572e+01 +5260 2 0.0 2.6517745099662591e+01 2.0161222889742895e+01 5.9975130919278490e+00 +582 1 0.0 2.7034204839753205e+01 2.1488947171954536e+01 7.6114377353298881e+00 +580 2 0.0 2.7237560153780120e+01 2.2112668034903709e+01 8.2848101100148579e+00 +7855 2 0.0 2.5134818735214925e+01 2.2048959686286313e+01 1.0464907595295081e+01 +7426 2 0.0 2.2586630078272780e+01 2.0745460952481949e+01 8.6547416825099610e+00 +6157 2 0.0 2.7598217686965398e+01 2.0730318503309562e+01 1.6208207861609971e+01 +4199 1 0.0 2.4226852273310236e+01 2.0365082823025904e+01 1.2793644289997705e+01 +4198 2 0.0 2.4203987326792500e+01 1.9833797570796190e+01 1.1986133474237317e+01 +4200 1 0.0 2.3262707237294631e+01 1.9556937477081117e+01 1.1925030735534238e+01 +6214 2 0.0 2.7310944496693374e+01 2.2572339052777881e+01 1.2631693166903583e+01 +6215 1 0.0 2.7874623890185809e+01 2.1795320353302060e+01 1.2447930768174071e+01 +6159 1 0.0 2.8124271113221905e+01 2.0537405443635198e+01 1.5407116949647721e+01 +6216 1 0.0 2.6586177350659959e+01 2.2381907055399861e+01 1.1993469378564770e+01 +3513 1 0.0 2.7667426987719587e+01 2.3243656614955679e+01 1.4623558044832311e+01 +2391 1 0.0 2.5934303076622971e+01 2.2132854869414448e+01 1.7490681230749935e+01 +4817 1 0.0 2.5617465601038631e+01 2.0925650622794269e+01 1.9554105433155438e+01 +1126 2 0.0 2.3305358700088131e+01 1.9423716513571581e+01 1.8492491025975212e+01 +1128 1 0.0 2.3788951811651611e+01 2.0228883152895829e+01 1.8103178565789793e+01 +4816 2 0.0 2.5879928642233878e+01 2.0450064735336031e+01 2.0362953436495172e+01 +2389 2 0.0 2.5281632622915630e+01 2.2026363626405814e+01 1.8162485450106114e+01 +2390 1 0.0 2.5247288598159344e+01 2.2839361148201139e+01 1.8727671093528809e+01 +2912 1 0.0 2.4458999999929468e+01 2.3127453224279378e+01 2.1666888000661242e+01 +4818 1 0.0 2.5953464366026857e+01 2.1017953205796086e+01 2.1148005110964569e+01 +6743 1 0.0 2.3094189619904608e+01 2.2197552760282466e+01 1.8414081393451333e+01 +74 1 0.0 2.7831247972868589e+01 1.9952510918198318e+01 2.0328670695303767e+01 +6158 1 0.0 2.8092433631582598e+01 2.0203473997696069e+01 1.6833840810089733e+01 +1297 2 0.0 2.5011521785644639e+01 2.3317013975946612e+01 2.5193105568071942e+01 +875 1 0.0 2.3957831423171701e+01 2.0919142478768311e+01 2.2488836756035113e+01 +3759 1 0.0 2.6482431551670761e+01 1.9888658428431686e+01 2.4650528665940872e+01 +2913 1 0.0 2.5166418512409756e+01 2.2873493098864898e+01 2.3015108231579759e+01 +6172 2 0.0 2.6805705969664380e+01 2.1866210674278264e+01 2.6870691533775204e+01 +1298 1 0.0 2.5670977726780084e+01 2.2661041630249933e+01 2.5541768529349824e+01 +6174 1 0.0 2.6569192310619400e+01 2.2623491486171623e+01 2.7416642797594125e+01 +3604 2 0.0 2.3039276146145419e+01 2.0448067981480840e+01 2.7134886388105926e+01 +2911 2 0.0 2.4862998575594194e+01 2.2421059141450659e+01 2.2185480667972630e+01 +3757 2 0.0 2.7210379838428423e+01 2.0038856834274839e+01 2.3946265354362225e+01 +874 2 0.0 2.3586440558569048e+01 2.0003144471175407e+01 2.2490863097548335e+01 +6173 1 0.0 2.7452605577994817e+01 2.1333445551053480e+01 2.7371040417824791e+01 +3606 1 0.0 2.3254308521805822e+01 2.1372277242901816e+01 2.7271041044461239e+01 +1299 1 0.0 2.4198748473570557e+01 2.2827606543471120e+01 2.5212721480583927e+01 +8225 1 0.0 2.4482505409615285e+01 1.9700489786905774e+01 2.5706307169646770e+01 +876 1 0.0 2.4290045542321892e+01 1.9514337727119820e+01 2.2075588593467938e+01 +3605 1 0.0 2.3429011402565621e+01 2.0042023247375948e+01 2.7933917178901961e+01 +6276 1 0.0 2.6194108211117630e+01 2.1571911807628503e+01 2.9912325388369656e+01 +4370 1 0.0 2.5094687955333146e+01 1.9515779711972829e+01 2.9212415633902975e+01 +6274 2 0.0 2.6897911425336755e+01 2.1963062048828373e+01 3.0416882655002777e+01 +4369 2 0.0 2.4674780494880839e+01 2.0274011996722638e+01 2.9654250933101590e+01 +6275 1 0.0 2.7668652551438573e+01 2.1449463773742622e+01 3.0023418322443643e+01 +4371 1 0.0 2.4284817472756192e+01 1.9862416136053245e+01 3.0430854378022136e+01 +5730 1 0.0 2.7901187058721870e+01 1.9796038607318984e+01 3.1844050679940263e+01 +1275 1 0.0 2.6487037900627364e+01 2.3087139505705817e+01 3.2261022828627631e+01 +6094 2 0.0 2.5705011044176036e+01 2.1342128708894951e+01 3.7458929604599504e+01 +7942 2 0.0 2.5026171374122928e+01 2.0068856812847475e+01 3.4528216232586928e+01 +7943 1 0.0 2.5865548111176992e+01 2.0210374860016007e+01 3.5010514492620501e+01 +7944 1 0.0 2.4745357295715209e+01 2.0934409215607317e+01 3.4235348223055013e+01 +4628 1 0.0 2.3036949820828323e+01 2.2199511155486700e+01 3.3616239056539939e+01 +4629 1 0.0 2.3483266348367732e+01 2.2797205659949565e+01 3.4841895516980742e+01 +4627 2 0.0 2.3850500269146000e+01 2.2335303382811794e+01 3.4015305103327279e+01 +6095 1 0.0 2.6638923013130785e+01 2.1687918061242208e+01 3.7307783596230848e+01 +3741 1 0.0 2.3978199100116111e+01 2.2635943089629905e+01 3.7145988643362656e+01 +6096 1 0.0 2.5814291593482622e+01 2.0914421412537163e+01 3.8308449146835144e+01 +3739 2 0.0 2.3409148703195417e+01 2.3303757395090358e+01 3.6690050594439853e+01 +1330 2 0.0 2.8150516424299088e+01 2.1624967231027501e+01 3.5127256450151222e+01 +5708 1 0.0 2.5827949632937298e+01 1.9852096476982588e+01 4.1263720408077020e+01 +2953 2 0.0 2.4824014530428983e+01 2.0839955044479552e+01 4.2457200935228357e+01 +2955 1 0.0 2.4526923494214692e+01 2.0266708058170909e+01 4.3172361375125632e+01 +5709 1 0.0 2.7089936904368486e+01 1.9822571575636317e+01 4.0358975989797685e+01 +2991 1 0.0 2.2540129457960148e+01 2.3146092941738758e+01 4.4221478561632281e+01 +2954 1 0.0 2.4795111401559335e+01 2.1815335436363458e+01 4.2607412946589278e+01 +3086 1 0.0 2.3565247442908927e+01 2.1099958448296366e+01 4.0469429607959455e+01 +7033 2 0.0 2.7988493509926386e+01 2.2062120347320018e+01 4.2810687787493450e+01 +7034 1 0.0 2.7057643519502665e+01 2.2298224184123093e+01 4.2821949699091675e+01 +3087 1 0.0 2.3098227305384210e+01 2.2489639396537829e+01 4.0062057953398778e+01 +3085 2 0.0 2.2982022627883907e+01 2.1530308608724265e+01 3.9850509508081757e+01 +7035 1 0.0 2.8045041673204036e+01 2.1206477270057100e+01 4.3256339489495161e+01 +5707 2 0.0 2.6168550423109345e+01 1.9408047685738488e+01 4.0475733571691734e+01 +2989 2 0.0 2.3504795920309387e+01 2.3045119009166473e+01 4.4302712725221213e+01 +7431 1 0.0 2.6815373041478324e+01 2.6735117445951957e+01 1.9988802609330767e+00 +7429 2 0.0 2.6285092862144928e+01 2.5907972322514667e+01 1.8483575320243575e+00 +7430 1 0.0 2.6115656420049159e+01 2.5701668681056933e+01 2.8161812155162216e+00 +8165 1 0.0 2.4717263044457553e+01 2.6390716208624109e+01 1.4018319620413788e+00 +8164 2 0.0 2.3778794770119035e+01 2.6287823032165619e+01 1.0394933436878513e+00 +7671 1 0.0 2.6706700800930509e+01 2.5034240610654919e+01 5.0292931415515802e+00 +7056 1 0.0 2.2897928188479678e+01 2.6235877875625906e+01 2.5467874540948343e+00 +7669 2 0.0 2.5808470133973362e+01 2.5146537568554546e+01 4.6986017139351217e+00 +7055 1 0.0 2.2575143763032056e+01 2.5189910226012358e+01 3.6766352493862677e+00 +8166 1 0.0 2.3575228301665369e+01 2.7237380462212389e+01 8.7172354931888152e-01 +7645 2 0.0 2.2591711405734657e+01 2.3356085183688510e+01 4.6102676836088765e+00 +1218 1 0.0 2.2564767243198617e+01 2.5320463901901949e+01 9.6828941641078998e+00 +7670 1 0.0 2.5314580678423962e+01 2.5420411300164723e+01 5.4530254148027124e+00 +5193 1 0.0 2.5096668250084978e+01 2.5416706551199493e+01 9.4358980186235062e+00 +6730 2 0.0 2.6252924881583731e+01 2.6445290714429209e+01 7.8557456997922177e+00 +5191 2 0.0 2.4399850105768241e+01 2.4976896298949374e+01 9.9843938565959647e+00 +5192 1 0.0 2.4501420666510814e+01 2.5525743926879546e+01 1.0762607646662556e+01 +6731 1 0.0 2.6996519690438415e+01 2.6981118294322979e+01 8.2043955612051196e+00 +6732 1 0.0 2.5438463953129386e+01 2.6992907801319166e+01 8.0339149434689769e+00 +7647 1 0.0 2.2701754627071384e+01 2.3819318521799548e+01 5.4623625123808806e+00 +5726 1 0.0 2.2630180719370106e+01 2.6068833799883233e+01 6.3762224680453850e+00 +566 1 0.0 2.5667023070183873e+01 2.6292686910052858e+01 1.3025564828865935e+01 +2009 1 0.0 2.5060889148482119e+01 2.5434392927222277e+01 1.4987773523404481e+01 +565 2 0.0 2.5572106908072609e+01 2.6781119868348547e+01 1.2163960519807656e+01 +2010 1 0.0 2.6535754188751813e+01 2.5623219276590174e+01 1.4931419875327588e+01 +2008 2 0.0 2.5697509883690881e+01 2.6114520632096216e+01 1.4743403595083922e+01 +3511 2 0.0 2.7712357722234152e+01 2.3982634236194617e+01 1.5285163550078838e+01 +1058 1 0.0 2.2802454546741519e+01 2.6097756941557535e+01 1.6074112986329911e+01 +6679 2 0.0 2.3394607973047403e+01 2.3916884274776617e+01 1.5391568026476298e+01 +3512 1 0.0 2.7610138732456573e+01 2.3691877862984665e+01 1.6210443780174380e+01 +6680 1 0.0 2.2971707591315258e+01 2.3540296050588427e+01 1.6199766093195155e+01 +6681 1 0.0 2.3046207637436662e+01 2.3358250851138131e+01 1.4698842205513548e+01 +8246 1 0.0 2.6912440576210585e+01 2.5726607694843636e+01 2.1477948439317132e+01 +8245 2 0.0 2.6440409161019826e+01 2.5925675487277164e+01 2.0636005266563927e+01 +1988 1 0.0 2.5066653902082258e+01 2.5037948072350101e+01 2.0203995078174870e+01 +1989 1 0.0 2.3517159865968512e+01 2.4524819889888246e+01 1.9789911881981617e+01 +8247 1 0.0 2.6141541809918259e+01 2.6859944699819643e+01 2.0545109906420549e+01 +1987 2 0.0 2.4472969621015835e+01 2.4236434742574879e+01 1.9900775648592880e+01 +7338 1 0.0 2.7999569600871290e+01 2.6758503525503219e+01 1.7887172390271111e+01 +6532 2 0.0 2.3623112361279549e+01 2.5934032025131227e+01 2.3956436457172092e+01 +5602 2 0.0 2.6789973828682523e+01 2.5320551516276605e+01 2.3569144854475724e+01 +5603 1 0.0 2.7010457068193610e+01 2.5873003183880819e+01 2.4279205145035203e+01 +6533 1 0.0 2.4574366254794825e+01 2.5806461797335729e+01 2.4096744986940998e+01 +5834 1 0.0 2.3186727495339831e+01 2.3814640698911088e+01 2.7381733373850626e+01 +5604 1 0.0 2.6666963941173172e+01 2.4437772708160455e+01 2.4044492723489082e+01 +7945 2 0.0 2.6501463771573334e+01 2.5583801533581486e+01 2.6754165555595492e+01 +7947 1 0.0 2.5626009090203965e+01 2.5114171049013610e+01 2.6823550099743802e+01 +6534 1 0.0 2.3604922086483082e+01 2.6837873851381573e+01 2.3655247467254952e+01 +234 1 0.0 2.2732500808586074e+01 2.4949609751126900e+01 2.5084513649757803e+01 +2747 1 0.0 2.6853933959599136e+01 2.5506207630889769e+01 3.1448658136295311e+01 +4420 2 0.0 2.4029903463314014e+01 2.5713282319444190e+01 2.9905203448066175e+01 +5835 1 0.0 2.3795453648770877e+01 2.4100579762671146e+01 2.8755124541406619e+01 +4422 1 0.0 2.3809229002751405e+01 2.6466291719803689e+01 2.9306194289599119e+01 +2748 1 0.0 2.7819761552484106e+01 2.5701722470343213e+01 3.0179181334173659e+01 +2746 2 0.0 2.7013769748141826e+01 2.5975046495311386e+01 3.0637567943605013e+01 +4421 1 0.0 2.4997615861665569e+01 2.5664023754263059e+01 2.9996837072062757e+01 +1557 1 0.0 2.3329097693760009e+01 2.5529019460457341e+01 3.1761880650491396e+01 +5833 2 0.0 2.3815032393812530e+01 2.3472551138747974e+01 2.8035552621936937e+01 +1555 2 0.0 2.3015567097998176e+01 2.5294888485294763e+01 3.2657689161737224e+01 +1273 2 0.0 2.6234826677809092e+01 2.3844641781210377e+01 3.2848385019111348e+01 +1556 1 0.0 2.2722509359085155e+01 2.4389096851847309e+01 3.2681840535220445e+01 +7946 1 0.0 2.6485766553693196e+01 2.6020176045997765e+01 2.7656414126777875e+01 +1274 1 0.0 2.5343339703900437e+01 2.3571309050773753e+01 3.3163668049628498e+01 +6064 2 0.0 2.2878801408780394e+01 2.6450819885862067e+01 3.6702873408241302e+01 +2884 2 0.0 2.4803978696102728e+01 2.7154687147720590e+01 3.4278195489243245e+01 +3377 1 0.0 2.7764177081872145e+01 2.4099762891272317e+01 3.7026948072149054e+01 +4917 1 0.0 2.5437028509735011e+01 2.4770322642786770e+01 3.7761857463337662e+01 +921 1 0.0 2.7390235027727829e+01 2.6389819338529321e+01 3.6552791127253954e+01 +2885 1 0.0 2.4530667081743118e+01 2.6430188187981294e+01 3.3720267474624293e+01 +6065 1 0.0 2.3601859989173231e+01 2.6331706335436294e+01 3.7334922746923183e+01 +4915 2 0.0 2.5047435713794108e+01 2.5541334274939238e+01 3.8245850800900357e+01 +3740 1 0.0 2.3480974525644399e+01 2.4179252345745986e+01 3.7089614832913796e+01 +3378 1 0.0 2.7012139259907769e+01 2.4155187880885208e+01 3.5589503048656923e+01 +3376 2 0.0 2.7002386326298488e+01 2.4416450329606178e+01 3.6554034282607617e+01 +2886 1 0.0 2.4451923828105240e+01 2.6854865944032984e+01 3.5121480245619964e+01 +919 2 0.0 2.7836125468322351e+01 2.7212571546437491e+01 3.6800064029911411e+01 +698 1 0.0 2.3272815347514406e+01 2.4598822395065692e+01 4.1492382908303057e+01 +699 1 0.0 2.3632386252590148e+01 2.4900211592566070e+01 4.0078202407009286e+01 +697 2 0.0 2.3679158737316317e+01 2.4125774671185052e+01 4.0704778262906146e+01 +4270 2 0.0 2.5923593571103243e+01 2.6261230685358424e+01 4.1083682914818894e+01 +4272 1 0.0 2.5722376860948007e+01 2.5525088578396648e+01 4.1779647267561145e+01 +4271 1 0.0 2.6858964288202181e+01 2.5965690861220470e+01 4.0854843554688429e+01 +4675 2 0.0 2.5990650398255479e+01 2.4240875824473985e+01 4.3113446229562214e+01 +4916 1 0.0 2.5513465567780734e+01 2.5461628014662431e+01 3.9088096924461567e+01 +4677 1 0.0 2.5062825388091330e+01 2.4118916877625225e+01 4.3474495917468815e+01 +4676 1 0.0 2.6452005675638862e+01 2.4745122858014511e+01 4.3827895640867382e+01 +2680 2 0.0 2.2481025540242825e+01 2.6472870042043859e+01 4.1255038559102829e+01 +4091 1 0.0 2.5907326505022681e+01 2.8343786765601585e+01 3.8957843453397896e+00 +3586 2 0.0 2.5620938917936435e+01 3.0305073274159664e+01 1.8109257387214921e+00 +4092 1 0.0 2.6577969812532142e+01 2.9090956323860802e+01 2.8179573322958178e+00 +4090 2 0.0 2.6739286980583518e+01 2.8353949986660183e+01 3.4389642097884625e+00 +7557 1 0.0 2.3121627573999557e+01 2.8017482516214667e+01 4.5891068957779373e+00 +3587 1 0.0 2.4804359462167358e+01 2.9817007143792040e+01 1.5030640242961220e+00 +3588 1 0.0 2.5974987012137724e+01 3.0674336644155741e+01 9.8652515796318418e-01 +796 2 0.0 2.3161807969184505e+01 2.9109808322934740e+01 2.0511099128241894e-01 +6092 1 0.0 2.5964572057387972e+01 3.1221494773321805e+01 3.5096123906939107e+00 +7555 2 0.0 2.3164590216905733e+01 2.8402105048893585e+01 5.4395053994195575e+00 +2946 1 0.0 2.3821830368493586e+01 2.8390310688209638e+01 7.1590907468381104e+00 +2945 1 0.0 2.4409802187639592e+01 2.9160847800107028e+01 8.2862035976961774e+00 +6709 2 0.0 2.5047028558350071e+01 3.1167945784559318e+01 8.4783771072183178e+00 +2944 2 0.0 2.4032552527449951e+01 2.8282785531305954e+01 8.0880725683962531e+00 +567 1 0.0 2.4915250735853892e+01 2.7478868509869443e+01 1.2309562414834614e+01 +3670 2 0.0 2.3944446361530982e+01 2.9694060232843228e+01 1.2293956161886125e+01 +3672 1 0.0 2.3639239422246998e+01 2.9888144885901323e+01 1.1406396885689396e+01 +8599 2 0.0 2.7284237588049940e+01 2.9315439629976595e+01 1.3304002614437751e+01 +8601 1 0.0 2.6848492719594489e+01 2.8598527036220734e+01 1.2802527936168504e+01 +3671 1 0.0 2.3179091932491996e+01 2.9260218526464811e+01 1.2721512260322319e+01 +8600 1 0.0 2.6814074880898463e+01 3.0124010735039221e+01 1.3072068858668265e+01 +3105 1 0.0 2.5128435737470859e+01 2.8114782114918583e+01 1.6105449785292762e+01 +1056 1 0.0 2.3315590043455295e+01 3.1184117805502421e+01 1.5193354059188987e+01 +651 1 0.0 2.5098709937716212e+01 2.8621356854707290e+01 2.1586293245951943e+01 +5909 1 0.0 2.6804452788515380e+01 2.9220786799598557e+01 2.0080878855654042e+01 +7336 2 0.0 2.7873936776252062e+01 2.7678574399904697e+01 1.7589848706594154e+01 +3103 2 0.0 2.5211417505938787e+01 2.8099375048148097e+01 1.7096646807538669e+01 +650 1 0.0 2.4233304654234143e+01 2.8253833546054413e+01 2.0315302629852042e+01 +649 2 0.0 2.5202654708897601e+01 2.8262569537011029e+01 2.0684871910421506e+01 +7337 1 0.0 2.8096296041762400e+01 2.8209671761671412e+01 1.8330659316683906e+01 +592 2 0.0 2.4491419233224764e+01 3.0957733602238712e+01 1.6994196643560240e+01 +564 1 0.0 2.2921534419443201e+01 3.0712559693169585e+01 1.9592517368219898e+01 +594 1 0.0 2.4778099218529174e+01 2.9983007359456487e+01 1.6929110485891002e+01 +5908 2 0.0 2.7762500884409540e+01 2.9397615469221080e+01 1.9857487900006308e+01 +3104 1 0.0 2.6128934222711468e+01 2.7764768798788246e+01 1.7377383182441100e+01 +6397 2 0.0 2.2541145048592782e+01 2.8511052212435573e+01 1.9905638747123540e+01 +4327 2 0.0 2.5029539294079733e+01 2.9321698732556921e+01 2.3307219407745141e+01 +3044 1 0.0 2.7603377466871606e+01 3.0691371536499130e+01 2.2292770614426772e+01 +4329 1 0.0 2.5713624650135717e+01 2.9968433596384806e+01 2.3577366025108830e+01 +3043 2 0.0 2.7376815969333823e+01 3.1089594556841057e+01 2.3160970342854966e+01 +4328 1 0.0 2.4267657178725543e+01 2.9977638190442551e+01 2.3041528536200651e+01 +2253 1 0.0 2.3818232355573219e+01 2.9841011260084112e+01 2.5704240746637328e+01 +2251 2 0.0 2.3587943032338419e+01 2.8905303885674186e+01 2.5792610059155518e+01 +2252 1 0.0 2.3978608958840223e+01 2.8482553298853631e+01 2.5014589390770912e+01 +6826 2 0.0 2.6438559797114518e+01 2.8869847215347143e+01 2.7091806750113218e+01 +6828 1 0.0 2.5753312388257175e+01 2.8196904956861673e+01 2.7126731773684863e+01 +5415 1 0.0 2.6276843070585912e+01 3.0899465343787046e+01 2.6662578113519903e+01 +3182 1 0.0 2.3527920783349462e+01 2.8125084279004358e+01 2.7312987504786644e+01 +4269 1 0.0 2.7858988412020313e+01 2.8537032849389199e+01 2.5494094452209232e+01 +466 2 0.0 2.2704013388315889e+01 3.0749868676321348e+01 2.2384355015834579e+01 +3462 1 0.0 2.6700717821392139e+01 2.9736741198241639e+01 3.1560715732504224e+01 +1874 1 0.0 2.3388010772703453e+01 2.9742319799101104e+01 3.3020739300942225e+01 +3181 2 0.0 2.3405072787080684e+01 2.7889622007896413e+01 2.8250148107573004e+01 +3460 2 0.0 2.5973578843858878e+01 3.0343023320929355e+01 3.1485259858636820e+01 +4151 1 0.0 2.3406372976122572e+01 3.0684356441844976e+01 2.8716109787308785e+01 +4152 1 0.0 2.4589866717135695e+01 2.9971635743127869e+01 2.9414401951012543e+01 +4150 2 0.0 2.3671042491118655e+01 3.0336300129879582e+01 2.9551750878686132e+01 +3461 1 0.0 2.5235181711551839e+01 3.0022140169614989e+01 3.2076410888087480e+01 +3183 1 0.0 2.3049436312613267e+01 2.8715096139088999e+01 2.8663922910242459e+01 +6827 1 0.0 2.7077201616144766e+01 2.8800262585042834e+01 2.7832369501405989e+01 +1875 1 0.0 2.4571032220548894e+01 2.8955464746803958e+01 3.3607824746909685e+01 +5805 1 0.0 2.4196213879758343e+01 3.0486400289962809e+01 3.5405717453781008e+01 +1873 2 0.0 2.4235083062885465e+01 2.9849297275270640e+01 3.3497862488898946e+01 +1817 1 0.0 2.6183080051065023e+01 2.8360025113670748e+01 3.7447805237205088e+01 +1818 1 0.0 2.5312281102937511e+01 2.9717401402073627e+01 3.7301898008737766e+01 +5804 1 0.0 2.3585282882435919e+01 3.1121230633028979e+01 3.6689852175069333e+01 +1816 2 0.0 2.5677541108563307e+01 2.9010121021323602e+01 3.7945120092288704e+01 +5803 2 0.0 2.4394027045898916e+01 3.0829089316176557e+01 3.6259479256980327e+01 +6066 1 0.0 2.2537492626930401e+01 2.7387118028743199e+01 3.6555006020572293e+01 +6526 2 0.0 2.3818345630115708e+01 2.9906796609897263e+01 4.2346374394488933e+01 +7091 1 0.0 2.7669927858052194e+01 2.9578327112758888e+01 4.0267971158676005e+01 +6527 1 0.0 2.3695974251142442e+01 3.0865926829815045e+01 4.2627779746425702e+01 +1257 1 0.0 2.5618747751043902e+01 2.9408827651264197e+01 4.1617521916285980e+01 +7090 2 0.0 2.8103755750761039e+01 2.9941881033806080e+01 3.9421451128138315e+01 +6528 1 0.0 2.3393277266107990e+01 2.9789267798838054e+01 4.1471080663056483e+01 +1255 2 0.0 2.6501834262589050e+01 2.8967782510074574e+01 4.1613767179434859e+01 +3485 1 0.0 2.3378580300439292e+01 2.7695626547375038e+01 3.9980670557877858e+01 +3486 1 0.0 2.4360334623800430e+01 2.8689608194415673e+01 3.9104750636809172e+01 +7092 1 0.0 2.7300956232839116e+01 2.9819232780087138e+01 3.8762291324137664e+01 +3484 2 0.0 2.3573736933315995e+01 2.8639072901967381e+01 3.9702101792690996e+01 +1256 1 0.0 2.6379667752449716e+01 2.7986722762124526e+01 4.1325755872561672e+01 +797 1 0.0 2.3449303115359541e+01 2.9249095622065685e+01 4.3961161788647942e+01 +7794 1 0.0 2.7929759087124950e+01 2.8606393480450201e+01 4.3054999752957741e+01 +6091 2 0.0 2.6208960552614098e+01 3.1841910398156337e+01 4.2409187366599994e+00 +3162 1 0.0 2.4610572742754172e+01 3.3167681132422246e+01 4.2218058730245893e+00 +4068 1 0.0 2.5454277560861925e+01 3.4023070597222521e+01 2.8754690793206894e-01 +5635 2 0.0 2.7201267809085682e+01 3.2145576508456301e+01 1.9775023084409726e-01 +3160 2 0.0 2.3863932548733494e+01 3.3828095120513474e+01 4.2194985476723090e+00 +4066 2 0.0 2.4896026470982854e+01 3.4776466902701749e+01 5.0975762008375458e-01 +6093 1 0.0 2.6913993068009731e+01 3.2501752658199280e+01 3.8821821997023269e+00 +5636 1 0.0 2.8053560937037510e+01 3.1757090048375396e+01 -1.9650808749905543e-01 +4662 1 0.0 2.3304049747182475e+01 3.4591050261895994e+01 3.6845817526410851e-01 +3119 1 0.0 2.3321160734225337e+01 3.4938189218780188e+01 8.2371380169503894e+00 +8264 1 0.0 2.6903938037368501e+01 3.4852652990007805e+01 6.8729307601727969e+00 +8263 2 0.0 2.6412340134693629e+01 3.4349312659904882e+01 7.4867633457173355e+00 +8153 1 0.0 2.3394402006622450e+01 3.2926995321898609e+01 7.0738063281823207e+00 +3781 2 0.0 2.7425415569710051e+01 3.1832207194631316e+01 7.1031226156728122e+00 +8154 1 0.0 2.4718127732193235e+01 3.3779421331618877e+01 6.9662891470053481e+00 +8152 2 0.0 2.3744815701061633e+01 3.3813696715969876e+01 6.6812825433692140e+00 +8265 1 0.0 2.7052268440270748e+01 3.3641274738044366e+01 7.5770490043815570e+00 +2028 1 0.0 2.3757535761207979e+01 3.3478355858233130e+01 1.0565458864798781e+01 +3782 1 0.0 2.7014677639925207e+01 3.1826150756376919e+01 6.2464037732313917e+00 +6710 1 0.0 2.4938344339096311e+01 3.1317132225156829e+01 9.3974782060225834e+00 +2027 1 0.0 2.3019536841680399e+01 3.2047067736352638e+01 1.0557162425905911e+01 +5663 1 0.0 2.7645886711565186e+01 3.1951147551784096e+01 1.0501019578309339e+01 +6711 1 0.0 2.6001863388302461e+01 3.1271568182060903e+01 8.2322789429610221e+00 +3161 1 0.0 2.3611477546045197e+01 3.3848182173869780e+01 5.2908650625888942e+00 +2411 1 0.0 2.6507208980615818e+01 3.2991714178167982e+01 1.2633588020937369e+01 +2410 2 0.0 2.6370979920341458e+01 3.2072327366367382e+01 1.2289768101909026e+01 +6550 2 0.0 2.6008973224915877e+01 3.4739100004589744e+01 1.6050006067038520e+01 +4235 1 0.0 2.2974942558049470e+01 3.5099293431658502e+01 1.5382837965299430e+01 +2412 1 0.0 2.5435638672616619e+01 3.1879210125933490e+01 1.2216207486994456e+01 +1054 2 0.0 2.2862149727363782e+01 3.1585198164701676e+01 1.4429347642835427e+01 +4236 1 0.0 2.2894104692822101e+01 3.3588402786270045e+01 1.5422957783448982e+01 +1055 1 0.0 2.3429580783246315e+01 3.1319521301582405e+01 1.3629993488863661e+01 +4234 2 0.0 2.3058226205289767e+01 3.4368269642993312e+01 1.6024354225610168e+01 +3903 1 0.0 2.6732502322334184e+01 3.4841989155929873e+01 1.4116479895141483e+01 +6551 1 0.0 2.5042970142142611e+01 3.4578693488722507e+01 1.6043604102539678e+01 +2026 2 0.0 2.3793527995872957e+01 3.2584586975014645e+01 1.0999226247763145e+01 +3902 1 0.0 2.7948370376655305e+01 3.4534660894935094e+01 1.3203677867661028e+01 +3901 2 0.0 2.7002536625353542e+01 3.4787119448290952e+01 1.3161725223356559e+01 +562 2 0.0 2.3135935352036974e+01 3.1589668183773739e+01 1.9258471290150538e+01 +28 2 0.0 2.6926585155754065e+01 3.2212472234190216e+01 1.6873023566082097e+01 +3728 1 0.0 2.5995731683250806e+01 3.3768847737264409e+01 2.1401710687307084e+01 +448 2 0.0 2.4348058231405318e+01 3.3866402967128330e+01 2.0585770991052449e+01 +450 1 0.0 2.4123832264146689e+01 3.3091502439134544e+01 1.9958331716360618e+01 +30 1 0.0 2.7326127288098952e+01 3.2351249647912447e+01 1.7754090960610071e+01 +29 1 0.0 2.6486056579212224e+01 3.3049234786058975e+01 1.6592584297160279e+01 +449 1 0.0 2.4078618023259761e+01 3.4726521060933770e+01 2.0216092342203698e+01 +5565 1 0.0 2.7754750743556087e+01 3.2828852688356605e+01 2.0138003202140492e+01 +3727 2 0.0 2.6948123345875661e+01 3.3491971207549987e+01 2.1572077490492120e+01 +563 1 0.0 2.3592727125071995e+01 3.1242501845541877e+01 1.8481823798350081e+01 +593 1 0.0 2.5354015566043536e+01 3.1328448217536554e+01 1.7109196211018663e+01 +1087 2 0.0 2.3931329676239873e+01 3.1804858578942785e+01 2.5072604831111949e+01 +6939 1 0.0 2.3811190622371491e+01 3.3887339141653037e+01 2.2210870897930000e+01 +5413 2 0.0 2.6084435230625026e+01 3.1875735695700904e+01 2.6576777968495076e+01 +1088 1 0.0 2.3260644288706555e+01 3.1896210030747760e+01 2.5835299760290948e+01 +3045 1 0.0 2.7032907699315640e+01 3.1979204949810736e+01 2.2830342576742733e+01 +1089 1 0.0 2.4828101035550777e+01 3.1880982308123386e+01 2.5463553334256634e+01 +6938 1 0.0 2.3873517680051201e+01 3.3159297539473556e+01 2.3735608568657298e+01 +5414 1 0.0 2.6226480889731572e+01 3.2298198316567813e+01 2.7457119517562763e+01 +3729 1 0.0 2.7359824031826953e+01 3.4126468568916692e+01 2.2121755148457186e+01 +6937 2 0.0 2.3357844482025172e+01 3.3721159760407744e+01 2.3065886880334130e+01 +4345 2 0.0 2.7759776739364874e+01 3.5095750046781603e+01 2.4133096359556067e+01 +468 1 0.0 2.3062559298082128e+01 3.1634453003300280e+01 2.2243043073884969e+01 +3661 2 0.0 2.6382109200525349e+01 3.3158528362629902e+01 2.8981466129382131e+01 +5272 2 0.0 2.7040989880603309e+01 3.2799489194005254e+01 3.2575943036761643e+01 +3662 1 0.0 2.6356231548747672e+01 3.4127844439996970e+01 2.8846958445405281e+01 +3316 2 0.0 2.3924915052848796e+01 3.2856409363607675e+01 3.0702026979773663e+01 +5825 1 0.0 2.5810265537734232e+01 3.4300573249236862e+01 3.2587361524803995e+01 +5274 1 0.0 2.6761790435514335e+01 3.1836306742771370e+01 3.2379313624202439e+01 +3663 1 0.0 2.5886480809975126e+01 3.3041252204938438e+01 2.9826893348943912e+01 +3318 1 0.0 2.3819493927283634e+01 3.1917731165015155e+01 3.0480544600708303e+01 +3317 1 0.0 2.4235132613919383e+01 3.3027765630088467e+01 3.1617513067110021e+01 +5824 2 0.0 2.5197816706216127e+01 3.5022383421347911e+01 3.2814120115803547e+01 +1533 1 0.0 2.2534367478383178e+01 3.4260358318773875e+01 3.1142097445476907e+01 +2892 1 0.0 2.8130109327726448e+01 3.2162738938084935e+01 2.8862029499351831e+01 +8237 1 0.0 2.5668434350587276e+01 3.2506086421017436e+01 3.6593614496681198e+01 +998 1 0.0 2.7692085323538201e+01 3.2918254005679565e+01 3.5799489348207473e+01 +8236 2 0.0 2.6116360352172997e+01 3.3271623746840532e+01 3.7039043455904661e+01 +8238 1 0.0 2.5598564893468499e+01 3.4171554045546252e+01 3.6918331796482590e+01 +5826 1 0.0 2.4662497698559044e+01 3.4622896459435957e+01 3.3533152814535399e+01 +5273 1 0.0 2.7321915761816715e+01 3.2822997546683567e+01 3.3507355775060518e+01 +2325 1 0.0 2.2882994114979351e+01 3.3916801267964594e+01 3.8638130978448174e+01 +7326 1 0.0 2.2904746564271925e+01 3.3373146451640373e+01 4.3230484974118909e+01 +5637 1 0.0 2.6768817603300725e+01 3.2624676000350370e+01 4.4101888536464216e+01 +956 1 0.0 2.6723994335518725e+01 3.3061731826755874e+01 3.9271810241957439e+01 +7324 2 0.0 2.3014612866275087e+01 3.2678576102827797e+01 4.2542148847652527e+01 +3396 1 0.0 2.4921318539449111e+01 3.2828686245138968e+01 4.2307841116797434e+01 +3394 2 0.0 2.5893260601448091e+01 3.2967091031924944e+01 4.2510092133741637e+01 +3395 1 0.0 2.6376715361189980e+01 3.2732497212866861e+01 4.1704309210356257e+01 +955 2 0.0 2.7007009228795752e+01 3.2470801513982252e+01 3.9942543460065977e+01 +579 1 0.0 2.5147286120325273e+01 3.4984448901670213e+01 4.1327152211227713e+01 +957 1 0.0 2.7283516027445071e+01 3.1655404143989418e+01 3.9474517327517830e+01 +2324 1 0.0 2.3738630144688429e+01 3.4764679275802230e+01 3.9659405065667002e+01 +2323 2 0.0 2.3103392090184400e+01 3.4772779356810176e+01 3.8927819741853497e+01 +5791 2 0.0 2.5873309662207422e+01 3.7478452911517699e+01 1.4375471396502819e+00 +2065 2 0.0 2.4567595318129584e+01 3.6589403057367825e+01 4.2362109590089929e+00 +2067 1 0.0 2.4785709667812363e+01 3.6896156176237042e+01 3.3651205185692348e+00 +2066 1 0.0 2.4483909290628056e+01 3.5591428160081520e+01 4.1699914353765157e+00 +5792 1 0.0 2.6704631226177909e+01 3.7936945067888566e+01 1.6004585340583442e+00 +5793 1 0.0 2.5173010891025719e+01 3.8195906136414457e+01 1.4835962312397899e+00 +4067 1 0.0 2.5378049589100833e+01 3.5389883316190115e+01 1.0249408231044628e+00 +5283 1 0.0 2.6848332208197213e+01 3.8657114997682328e+01 -3.1014707856552964e-01 +2183 1 0.0 2.5955815114791903e+01 3.6610278246731973e+01 1.0147414822157069e+01 +7820 1 0.0 2.3182138395350186e+01 3.7154585601263861e+01 5.6274471548003984e+00 +6165 1 0.0 2.6126467901284173e+01 3.8864631088815649e+01 9.3319889879041416e+00 +2182 2 0.0 2.6274983888790324e+01 3.6923725972338630e+01 9.2740670928420865e+00 +7819 2 0.0 2.2766956293462513e+01 3.7567501305456105e+01 6.4278563659166172e+00 +6523 2 0.0 2.6841245489117185e+01 3.7579537403083563e+01 5.8015755289872049e+00 +2184 1 0.0 2.5708808042628590e+01 3.6548775679321189e+01 8.5702668501271280e+00 +7821 1 0.0 2.3369146771209795e+01 3.8263701247206463e+01 6.8131136908775192e+00 +3120 1 0.0 2.2904305111290409e+01 3.6093767306570186e+01 9.1806455881280264e+00 +6525 1 0.0 2.7508888166415780e+01 3.6853848429788542e+01 5.8165592876840755e+00 +3118 2 0.0 2.3409191366324642e+01 3.5284522669508135e+01 9.1509249694332411e+00 +4587 1 0.0 2.8040755269725867e+01 3.7345339921026223e+01 9.1182941223365006e+00 +6524 1 0.0 2.6017381485023915e+01 3.7160898251091595e+01 5.4798919871185365e+00 +3314 1 0.0 2.4750469518048401e+01 3.8439920908646840e+01 1.3142067151933007e+01 +3313 2 0.0 2.5330954751169486e+01 3.8220059174056352e+01 1.3909815706219158e+01 +3315 1 0.0 2.5653036070582107e+01 3.7360302779469492e+01 1.3647220341721964e+01 +5477 1 0.0 2.2838332612383496e+01 3.6423363303942196e+01 1.3132358270297580e+01 +6914 1 0.0 2.4424921171127771e+01 3.5522345445712396e+01 1.1211129910239688e+01 +6915 1 0.0 2.5549773871550155e+01 3.5719454263403577e+01 1.2370092303409184e+01 +555 1 0.0 2.3142036915278414e+01 3.8135822988339399e+01 1.1510081736763862e+01 +6913 2 0.0 2.4830297201524687e+01 3.6182767100901302e+01 1.1836631514873419e+01 +990 1 0.0 2.5431395369589914e+01 3.9078222467546063e+01 1.5990103089195831e+01 +2471 1 0.0 2.2489626645298717e+01 3.7787208289212515e+01 1.5485674155191377e+01 +554 1 0.0 2.4341327494465425e+01 3.9017118307907005e+01 1.1040089996324967e+01 +553 2 0.0 2.3676857431239274e+01 3.8974090341019277e+01 1.1727368385257614e+01 +1778 1 0.0 2.2982287853312314e+01 3.6012237654695419e+01 1.9025285126333173e+01 +6552 1 0.0 2.6154886001818344e+01 3.5463309211352914e+01 1.6707317406389489e+01 +1777 2 0.0 2.3704029545343534e+01 3.6236942647861731e+01 1.9603968176533769e+01 +6763 2 0.0 2.2830768017848797e+01 3.8210722032988599e+01 2.1671490242255043e+01 +6493 2 0.0 2.5845859073232813e+01 3.6607645988406361e+01 1.8029310567047744e+01 +6494 1 0.0 2.5721656224317979e+01 3.7485587227013369e+01 1.7523597316536137e+01 +1779 1 0.0 2.4487870376500659e+01 3.6313356273889724e+01 1.9026723892935696e+01 +6495 1 0.0 2.6592017081142192e+01 3.6789011992827284e+01 1.8648322107350570e+01 +6375 1 0.0 2.7249589044677357e+01 3.8026345550998073e+01 2.0311225376056253e+01 +6764 1 0.0 2.3351290673630825e+01 3.7681879812255019e+01 2.1026121923565498e+01 +6373 2 0.0 2.7625349810161509e+01 3.7082396114089313e+01 2.0327715888030237e+01 +8250 1 0.0 2.6748851749445045e+01 3.7923678208492326e+01 2.5382883410419193e+01 +2678 1 0.0 2.4140978051072256e+01 3.6369385090601490e+01 2.6110519967126955e+01 +2677 2 0.0 2.3166637123236718e+01 3.6522121759663634e+01 2.6259067482946605e+01 +7812 1 0.0 2.6225214775119685e+01 3.5869709343710525e+01 2.5228355836019624e+01 +7810 2 0.0 2.5791869310223703e+01 3.6353953397278438e+01 2.5990075634400910e+01 +7811 1 0.0 2.6109905913652515e+01 3.6048881404217880e+01 2.6851877606135886e+01 +2679 1 0.0 2.3171418831136037e+01 3.7341099092473065e+01 2.6708858495322914e+01 +6765 1 0.0 2.2834757826385150e+01 3.7542965974716616e+01 2.2375476235087465e+01 +8248 2 0.0 2.6946752347004740e+01 3.8917882505562275e+01 2.5432484678458330e+01 +3467 1 0.0 2.2764441226407349e+01 3.5551392813262474e+01 2.3562962570712784e+01 +3468 1 0.0 2.2717835880632908e+01 3.6708975774282131e+01 2.4486439305122609e+01 +1829 1 0.0 2.7790163074579691e+01 3.9079800710234281e+01 3.0617693493214858e+01 +4238 1 0.0 2.3456156761944978e+01 3.8062898712485328e+01 2.9490060250644941e+01 +2992 2 0.0 2.6219080873387014e+01 3.6162587481889375e+01 2.8579440548112707e+01 +2993 1 0.0 2.6906255090081995e+01 3.6812375226146138e+01 2.8834694901864697e+01 +4237 2 0.0 2.3840353753890799e+01 3.7143209279849430e+01 2.9606505770911355e+01 +4239 1 0.0 2.3230715098772475e+01 3.6599329326130579e+01 3.0183098338899178e+01 +2994 1 0.0 2.5358369985658836e+01 3.6560776116346688e+01 2.8769408261112662e+01 +5433 1 0.0 2.4425128758533663e+01 3.6335478398240596e+01 3.6335524003127588e+01 +5047 2 0.0 2.4511701299143521e+01 3.7765027378094189e+01 3.3904989581433171e+01 +5431 2 0.0 2.5246272505818776e+01 3.5801023399349347e+01 3.6072505869778155e+01 +200 1 0.0 2.4271815101233532e+01 3.8328558571512851e+01 3.6546718954524323e+01 +5432 1 0.0 2.5054290121648890e+01 3.5878096679894121e+01 3.5108753004953627e+01 +2775 1 0.0 2.6738913281180597e+01 3.6871134814219253e+01 3.6701195017495635e+01 +8411 1 0.0 2.7812604713966891e+01 3.8684141034436507e+01 3.5906281009982905e+01 +201 1 0.0 2.5520645315767414e+01 3.9087307035576522e+01 3.6104984840729770e+01 +5049 1 0.0 2.4779927984736741e+01 3.8638095163775318e+01 3.3517104716517380e+01 +2773 2 0.0 2.7696138169611725e+01 3.7093056257896023e+01 3.6723667346360486e+01 +2774 1 0.0 2.7971743609667080e+01 3.6851144713991616e+01 3.7650625579209390e+01 +1753 2 0.0 2.2824971989673436e+01 3.7118430206344819e+01 3.7422280257981498e+01 +1755 1 0.0 2.3023206321423455e+01 3.6227026661460968e+01 3.7714878203185037e+01 +5048 1 0.0 2.4833183814986921e+01 3.7135182836773829e+01 3.3211346497997425e+01 +578 1 0.0 2.4849749042905696e+01 3.6480605652324229e+01 4.1090696364240657e+01 +5281 2 0.0 2.7215264781457787e+01 3.8545212374871781e+01 4.3474813952300792e+01 +2571 1 0.0 2.4731870804033353e+01 3.8875641192673932e+01 4.1572411561914748e+01 +577 2 0.0 2.5130082887017362e+01 3.5640488735525693e+01 4.0613789403890607e+01 +2828 1 0.0 2.7023587181652985e+01 3.5996031143191203e+01 4.0126023153550435e+01 +2570 1 0.0 2.3860206112437890e+01 3.8010494138880837e+01 4.2392392591708244e+01 +5282 1 0.0 2.6445956814768419e+01 3.8347122952153441e+01 4.2952592827437982e+01 +2569 2 0.0 2.4742767184937545e+01 3.8003880846504167e+01 4.1956105252934933e+01 +2827 2 0.0 2.7853821126289635e+01 3.5852406924692616e+01 3.9544060367941000e+01 +337 2 0.0 2.5881725499247789e+01 4.1509418483471755e+01 2.4953368570449701e+00 +2336 1 0.0 2.4830747613174506e+01 4.0498780899456399e+01 4.6656912327962186e+00 +8444 1 0.0 2.7840884940639253e+01 4.2733624173907344e+01 7.9780929295900704e-01 +218 1 0.0 2.4289260937595490e+01 4.0358928173160521e+01 1.9906208827318643e+00 +339 1 0.0 2.6834405280563256e+01 4.1531007480563190e+01 2.7439394909819308e+00 +217 2 0.0 2.3965511885258575e+01 3.9491836184701178e+01 2.3147385255413928e+00 +338 1 0.0 2.5629759171646299e+01 4.2470613512367208e+01 2.3274542249726027e+00 +219 1 0.0 2.3036110501731674e+01 3.9429925369411727e+01 2.3520745044662488e+00 +2337 1 0.0 2.5279692603275183e+01 4.1934137179697167e+01 4.9572506556454394e+00 +3767 1 0.0 2.4222344418823809e+01 4.0708766337409031e+01 7.0752662245908962e+00 +3766 2 0.0 2.3837759567200870e+01 4.0202737446245003e+01 7.8651010496961398e+00 +6164 1 0.0 2.6767294536621897e+01 3.9904599085700390e+01 1.0337752772710541e+01 +3768 1 0.0 2.4682696467289801e+01 4.0123578057091102e+01 8.4751958222995611e+00 +1136 1 0.0 2.7812943246276582e+01 4.2438211778064563e+01 9.0447886820519638e+00 +1135 2 0.0 2.7089875324865812e+01 4.2193568376993952e+01 8.4862336689765421e+00 +6163 2 0.0 2.5978808216348092e+01 3.9737084643788904e+01 9.7963883721749081e+00 +8602 2 0.0 2.8044898752257890e+01 4.0247482929684040e+01 5.5047473689823487e+00 +1137 1 0.0 2.6658489124857045e+01 4.1408164563152575e+01 8.8342568530668686e+00 +1401 1 0.0 2.3667921610641397e+01 4.2841068004428486e+01 7.7970869830251068e+00 +8604 1 0.0 2.7220869887105646e+01 4.0785448962575536e+01 5.5999153691230203e+00 +2335 2 0.0 2.5095907900133088e+01 4.1074194056371667e+01 5.3731614218950243e+00 +8603 1 0.0 2.7665219441140092e+01 3.9331896433609849e+01 5.4857223092432594e+00 +5360 1 0.0 2.8025277003474681e+01 4.2052868604846054e+01 1.1560005583229191e+01 +5058 1 0.0 2.7860727419686299e+01 4.0174126288390298e+01 1.2989134341793905e+01 +2301 1 0.0 2.2638873963766834e+01 4.1039914595340463e+01 1.2079289457532607e+01 +6931 2 0.0 2.6282253230690543e+01 4.2692502438751788e+01 1.4384997381483641e+01 +5056 2 0.0 2.7689176844412710e+01 3.9933847935628371e+01 1.3935134059734795e+01 +5057 1 0.0 2.7065838769012487e+01 3.9210364891546014e+01 1.3819380938839890e+01 +6932 1 0.0 2.6607637284995985e+01 4.1778551718300101e+01 1.4294160255959833e+01 +6933 1 0.0 2.6382578782272692e+01 4.2847513349174946e+01 1.5378829126074072e+01 +7503 1 0.0 2.4622999269130457e+01 4.2876959216327975e+01 1.4037440131045994e+01 +2652 1 0.0 2.6018261606745408e+01 4.1438367716135581e+01 1.9134939260317125e+01 +7293 1 0.0 2.3691890508689927e+01 4.0527635051826707e+01 1.7317966139574370e+01 +612 1 0.0 2.7352602607075795e+01 4.0493447909077972e+01 2.0846689114835716e+01 +611 1 0.0 2.6076840323283520e+01 3.9855065540092973e+01 2.1145385604617363e+01 +7291 2 0.0 2.3248958443701131e+01 4.1330079768185648e+01 1.7681368082994318e+01 +610 2 0.0 2.6717016997948331e+01 3.9910365878835840e+01 2.0402305059129596e+01 +7292 1 0.0 2.3974931811892954e+01 4.1948020033124756e+01 1.7923769876632765e+01 +989 1 0.0 2.6489103896886537e+01 3.9429693254280252e+01 1.7000116793175966e+01 +2650 2 0.0 2.5784976904522647e+01 4.2341064327517763e+01 1.8889147268495158e+01 +7107 1 0.0 2.6746296383843600e+01 4.3026336823202278e+01 1.7606271303459632e+01 +7106 1 0.0 2.8009062880008543e+01 4.2754225897483813e+01 1.6875904954062758e+01 +988 2 0.0 2.5556899280177635e+01 3.9312324068848547e+01 1.6913619907049565e+01 +2651 1 0.0 2.5687369337348507e+01 4.2822064963492878e+01 1.9723592309495029e+01 +7982 1 0.0 2.5195554541304670e+01 4.2345439452482950e+01 2.2000740036135031e+01 +4063 2 0.0 2.7544886139893720e+01 4.0816117808889196e+01 2.3145095706559111e+01 +7061 1 0.0 2.4159753659345011e+01 4.0658098401775916e+01 2.3409903978493148e+01 +4473 1 0.0 2.2807724932082646e+01 4.0397733252913198e+01 2.5509153115190461e+01 +4064 1 0.0 2.7056066204337682e+01 4.0179068476929530e+01 2.3617293955624316e+01 +1097 1 0.0 2.7472234932489503e+01 4.2789740266910627e+01 2.3650218474220612e+01 +5816 1 0.0 2.4287230702923303e+01 4.0272582970617968e+01 2.6862924309416510e+01 +5815 2 0.0 2.4468638901142551e+01 4.0512966090779443e+01 2.5953401360733903e+01 +5817 1 0.0 2.5239817302627152e+01 4.0065005039130511e+01 2.5702930649804411e+01 +8249 1 0.0 2.7521440925083599e+01 3.9140238641281243e+01 2.6176858622652023e+01 +8288 1 0.0 2.4339261640847138e+01 4.2775242732829540e+01 2.5278640678817133e+01 +7060 2 0.0 2.4624381136434241e+01 4.0277686590047281e+01 2.2692674620736621e+01 +7062 1 0.0 2.3921381921574302e+01 3.9715024946256023e+01 2.2287813049005390e+01 +668 1 0.0 2.4677684875023985e+01 4.0046866716970456e+01 2.9468362345645591e+01 +1512 1 0.0 2.6612436296526646e+01 4.0979585845275551e+01 3.0447264908536820e+01 +669 1 0.0 2.3492208913821873e+01 4.1029665038938425e+01 2.9120724782953282e+01 +667 2 0.0 2.3897740794940365e+01 4.0164608983202861e+01 2.8898556556448611e+01 +1510 2 0.0 2.6110631343721955e+01 4.0214606430712202e+01 3.0818649774134144e+01 +1511 1 0.0 2.5928062144767097e+01 4.0375976034183111e+01 3.1771316504406659e+01 +1159 2 0.0 2.2923346867909114e+01 4.2960246620102581e+01 2.8848454761997004e+01 +1894 2 0.0 2.7953082319342332e+01 4.1850637958839876e+01 2.9674177837578242e+01 +4734 1 0.0 2.4794820150532299e+01 4.0890966480332814e+01 3.4542542119927802e+01 +1792 2 0.0 2.3356623497874672e+01 4.1887033027298010e+01 3.5443130484708206e+01 +4453 2 0.0 2.6529679249305854e+01 4.2772502908981970e+01 3.6448895323863880e+01 +1793 1 0.0 2.3500305847966725e+01 4.1239274566916805e+01 3.6151322472543271e+01 +8410 2 0.0 2.7457393946346460e+01 3.9602058077959150e+01 3.5661955226476863e+01 +4673 1 0.0 2.4771346980841951e+01 4.0273336417730981e+01 3.8349950527011998e+01 +4732 2 0.0 2.5545932494069287e+01 4.0815134511191786e+01 3.3903831015842272e+01 +4733 1 0.0 2.6224606856352207e+01 4.0359194233309324e+01 3.4463489595132415e+01 +4455 1 0.0 2.5852994615717019e+01 4.2273679058058995e+01 3.5965224800370692e+01 +199 2 0.0 2.4737516148685987e+01 3.9156360986008565e+01 3.6683754797418757e+01 +8412 1 0.0 2.8047635905006651e+01 3.9990133726694722e+01 3.5081471949916889e+01 +4672 2 0.0 2.5029001396852728e+01 4.0828176724813460e+01 3.9109902968280068e+01 +226 2 0.0 2.4168707609958677e+01 4.3006900266701749e+01 4.1756878719981231e+01 +4674 1 0.0 2.4289866807307600e+01 4.0608644443683261e+01 3.9699949539270762e+01 +2999 1 0.0 2.3093614988961846e+01 4.1626433695172970e+01 4.2705769999141353e+01 +3098 1 0.0 2.7049851457493649e+01 4.1738315522187811e+01 3.9693120508251695e+01 +2998 2 0.0 2.2551020238177664e+01 4.1108254683280997e+01 4.3277820753811241e+01 +3097 2 0.0 2.7241760092990827e+01 4.2691007912538517e+01 3.9615412704341338e+01 +3099 1 0.0 2.7214357157815932e+01 4.3065313804140843e+01 4.0534540473526008e+01 +3000 1 0.0 2.2716425240810647e+01 4.1509001521688134e+01 4.4166923844786183e+01 +3431 1 0.0 2.4848460453541406e+01 4.2943500621904597e+01 3.9097198016976776e+01 +3872 1 0.0 2.6351611912450981e+01 4.5173343226087859e+01 2.5462086090192106e+00 +8552 1 0.0 2.5634413005064253e+01 4.5382737871507160e+01 5.0920749980112145e-01 +4432 2 0.0 2.7071961438376768e+01 4.6920382509857376e+01 3.2207586689633652e+00 +3871 2 0.0 2.5777079687588699e+01 4.4527949535578209e+01 2.1208025025952955e+00 +6068 1 0.0 2.2476522588075554e+01 4.5601620663065610e+01 1.2150927612853231e+00 +3873 1 0.0 2.4873045716873875e+01 4.4769719966013426e+01 2.4508682506393136e+00 +4433 1 0.0 2.7701378258484727e+01 4.6529971403951571e+01 3.8742122385235476e+00 +4899 1 0.0 2.3302113695271988e+01 4.5435734529391546e+01 4.1793557866571787e+00 +4897 2 0.0 2.3019247198072627e+01 4.5440478206771175e+01 3.2289880485651707e+00 +8551 2 0.0 2.5372099181456374e+01 4.5854753927152551e+01 -3.0501125847883487e-01 +7332 1 0.0 2.6952474982551383e+01 4.4159880447703024e+01 5.2552750183646273e+00 +3214 2 0.0 2.5852460964170874e+01 4.5667609496019310e+01 8.2163569996599382e+00 +7330 2 0.0 2.6361814243442478e+01 4.3521460866321341e+01 5.6732880259023997e+00 +1399 2 0.0 2.3024516941772895e+01 4.3506781213442629e+01 7.6705951347579617e+00 +4826 1 0.0 2.4781823327277586e+01 4.5071264815248782e+01 5.6224940730836623e+00 +4825 2 0.0 2.3922573838968482e+01 4.5493997959902032e+01 5.7479936436219647e+00 +6102 1 0.0 2.2702120032326249e+01 4.4426721772758924e+01 9.0629006220651078e+00 +6100 2 0.0 2.2577890969314488e+01 4.5085898698003867e+01 9.8331294733031172e+00 +3216 1 0.0 2.5532710375904504e+01 4.5102934068798156e+01 8.9474769850895886e+00 +3215 1 0.0 2.6738074260195702e+01 4.5365599964340376e+01 7.9345354464684323e+00 +4827 1 0.0 2.3546509414822918e+01 4.4903036580120308e+01 6.3703443888645683e+00 +7331 1 0.0 2.6657086588351014e+01 4.3435617187251026e+01 6.6321557653379335e+00 +4093 2 0.0 2.5165035429343721e+01 4.4736534746801759e+01 1.1117383611083087e+01 +4094 1 0.0 2.4214526034760002e+01 4.4916843400421804e+01 1.0940531728537309e+01 +7501 2 0.0 2.3844733621819294e+01 4.3427652348639505e+01 1.3706324900805168e+01 +4095 1 0.0 2.5070364899607313e+01 4.3858969486303181e+01 1.1512776865826108e+01 +2272 2 0.0 2.6339592422768913e+01 4.6582912127715403e+01 1.3100854497513984e+01 +6422 1 0.0 2.7320466320038495e+01 4.5206859357781717e+01 1.6273222861172410e+01 +2273 1 0.0 2.5968370353828035e+01 4.5819531970372203e+01 1.2485317539509571e+01 +6423 1 0.0 2.7151181308965484e+01 4.6095473418079870e+01 1.5041493764480158e+01 +6421 2 0.0 2.7599321427944805e+01 4.6025405608046484e+01 1.5916413345927449e+01 +6725 1 0.0 2.3597167816948712e+01 4.5067792141697609e+01 1.5556146695614871e+01 +3199 2 0.0 2.7820175200716552e+01 4.3511321065040562e+01 1.2427562955339583e+01 +3200 1 0.0 2.7408861643691413e+01 4.3353012993679883e+01 1.3276069970027716e+01 +7502 1 0.0 2.3098571381377397e+01 4.3251351725571062e+01 1.4273195715910926e+01 +6724 2 0.0 2.3101148856961721e+01 4.5541137830485496e+01 1.6303978842896015e+01 +7491 1 0.0 2.3908068109877107e+01 4.4896689646864104e+01 2.1540239433034614e+01 +7489 2 0.0 2.3598012756946993e+01 4.5613454185287658e+01 2.0867517544229120e+01 +6726 1 0.0 2.3627635418116970e+01 4.5639713138661264e+01 1.7057477873235435e+01 +7105 2 0.0 2.7257492758836705e+01 4.3310270124528643e+01 1.6812260793184855e+01 +918 1 0.0 2.4731881148505856e+01 4.5610708125630374e+01 1.9221259871289170e+01 +917 1 0.0 2.6154986758775244e+01 4.5935839467782728e+01 1.8620811123893557e+01 +916 2 0.0 2.5326433077834878e+01 4.5461488476200600e+01 1.8477801567186937e+01 +7490 1 0.0 2.2700179522576942e+01 4.5310337123320437e+01 2.0592465315787006e+01 +7981 2 0.0 2.5304239042332966e+01 4.3330518113120036e+01 2.1931666226068934e+01 +8289 1 0.0 2.4837040720631457e+01 4.4044271628492645e+01 2.6058809229263343e+01 +2201 1 0.0 2.2739387292047049e+01 4.4097450417808020e+01 2.4615637569223917e+01 +1096 2 0.0 2.7396056808877045e+01 4.3606187850947137e+01 2.4183138100526030e+01 +8287 2 0.0 2.4694402022424235e+01 4.3722453028867662e+01 2.5150310322013254e+01 +7983 1 0.0 2.5964721164828248e+01 4.3509421771654885e+01 2.2591434287076833e+01 +1098 1 0.0 2.6702863122305310e+01 4.3358425317292678e+01 2.4871321167980803e+01 +3112 2 0.0 2.7851757147133171e+01 4.4850539855716342e+01 2.9064649092431047e+01 +3266 1 0.0 2.6394872216062577e+01 4.5132622640095256e+01 2.8086462058514851e+01 +3265 2 0.0 2.5511550264202974e+01 4.5324718758704662e+01 2.7673004942506036e+01 +6824 1 0.0 2.4691532491689600e+01 4.6864187601113919e+01 3.1604868037439573e+01 +6823 2 0.0 2.4067621991876496e+01 4.6113100393568587e+01 3.1556629281583238e+01 +3113 1 0.0 2.8119435056897622e+01 4.3900439701554468e+01 2.9144300276992151e+01 +3267 1 0.0 2.4969404769466006e+01 4.5787142355700844e+01 2.8356564270018122e+01 +1161 1 0.0 2.3676958653199659e+01 4.3276756022829744e+01 2.8334151150893341e+01 +6825 1 0.0 2.4486014878767502e+01 4.5273602931242820e+01 3.1740208205716858e+01 +1322 1 0.0 2.3694472668419699e+01 4.6959290478931869e+01 2.9825319190568806e+01 +3874 2 0.0 2.6840022634968602e+01 4.5457382921595880e+01 3.3123639499548048e+01 +3876 1 0.0 2.7289538210331219e+01 4.4702276582390887e+01 3.3544749008847788e+01 +4454 1 0.0 2.6102659652423483e+01 4.3535403340287807e+01 3.6819795578717361e+01 +3889 2 0.0 2.5507010355884486e+01 4.5718884647779902e+01 3.7606991036774204e+01 +3891 1 0.0 2.6447382913194790e+01 4.6050069013462270e+01 3.7673747734188240e+01 +3890 1 0.0 2.5226777668761986e+01 4.6013544733470169e+01 3.6729155700162025e+01 +3875 1 0.0 2.6200234991774895e+01 4.5856342304230907e+01 3.3760124192904996e+01 +6437 1 0.0 2.3973779729133721e+01 4.5908255505139842e+01 3.4786384861402297e+01 +6962 1 0.0 2.3020944617258067e+01 4.4026119825992247e+01 3.5286656550293472e+01 +6436 2 0.0 2.4868334696841117e+01 4.6350390113836134e+01 3.4999319955543527e+01 +4196 1 0.0 2.7915756870415375e+01 4.3350251227487192e+01 3.5585992055462114e+01 +6150 1 0.0 2.7985235786241908e+01 4.6966020524951432e+01 3.4570370201324536e+01 +3432 1 0.0 2.4523953889425130e+01 4.4365255782083793e+01 3.8704011645428295e+01 +8639 1 0.0 2.7357319073518397e+01 4.3416740777938095e+01 4.3187031363371759e+01 +8638 2 0.0 2.7000116745300090e+01 4.3770705500500839e+01 4.2329440670143654e+01 +8640 1 0.0 2.7073324468902886e+01 4.4739829436246502e+01 4.2511072857313238e+01 +8494 2 0.0 2.2519418129973630e+01 4.5216250317479911e+01 4.2471946670231731e+01 +3430 2 0.0 2.4174944056159891e+01 4.3633997689529807e+01 3.9185131776683392e+01 +8495 1 0.0 2.3001713512129367e+01 4.4341212673949897e+01 4.2275679486383865e+01 +8553 1 0.0 2.4926578099223853e+01 4.5169248657407685e+01 4.3775482178189947e+01 +7833 1 0.0 2.6884411986682665e+01 4.6816227433168713e+01 4.3777513011390099e+01 +228 1 0.0 2.5105411801447911e+01 4.3082181850120207e+01 4.1901767672552566e+01 +7831 2 0.0 2.7680221159937329e+01 4.6658074542400414e+01 4.3215137369775178e+01 +227 1 0.0 2.4031640913319237e+01 4.3412709137740251e+01 4.0838052365581092e+01 +2210 1 0.0 3.0211108008803144e+01 1.1570516808740567e+00 1.9619086335972487e+00 +6386 1 0.0 3.2689078292129459e+01 1.4779725580323626e+00 3.0212249771290112e-01 +2211 1 0.0 3.0343655999879594e+01 9.4019793095870552e-02 9.7743000124983448e-01 +6074 1 0.0 3.1152555989038913e+01 3.8452678721444011e-01 4.7421851799156913e+00 +3535 2 0.0 2.9665570141449297e+01 1.5605203053729377e+00 3.8047328269148091e+00 +3536 1 0.0 2.9674947578890009e+01 2.4960059546837408e+00 4.1395072995090656e+00 +2209 2 0.0 3.0574236985094949e+01 1.0480474788480412e+00 1.1037519429323939e+00 +6073 2 0.0 3.1845373281975007e+01 -2.7279813385811424e-01 4.9640625900001751e+00 +3537 1 0.0 2.8689020042976683e+01 1.3440280806578710e+00 3.9590935657451922e+00 +498 1 0.0 2.9404113136234354e+01 1.7405066948075474e+00 -2.2769512105252734e-01 +8309 1 0.0 3.0330255722988934e+01 6.4891507400575266e-01 1.0443105126242317e+01 +6129 1 0.0 3.1742261136243258e+01 7.1061802138963759e-01 7.7045394730408816e+00 +6001 2 0.0 3.0175214347942273e+01 1.5032286492850675e+00 7.3853710827786019e+00 +6127 2 0.0 3.2446053905081627e+01 6.7283959644284852e-02 7.8482910149262626e+00 +8308 2 0.0 2.9871041442204646e+01 1.5516978503377277e+00 1.0271645123630220e+01 +6003 1 0.0 3.0087291440129139e+01 1.8373921816521070e+00 8.2764346331995124e+00 +6002 1 0.0 3.0229398577138117e+01 2.3847570717096600e+00 6.8510612731578622e+00 +6012 1 0.0 2.9157892856384411e+01 -3.3377000779663507e-01 7.5867035929813573e+00 +6128 1 0.0 3.2450836327464579e+01 -3.0828917370281922e-01 6.9335842782272969e+00 +3542 1 0.0 3.0638819843072248e+01 3.2293723950788658e+00 1.0369451055296592e+01 +8625 1 0.0 2.9835268458977932e+01 2.6131711531796800e+00 1.4388401758532193e+01 +8623 2 0.0 2.8916013082123008e+01 2.7588343045407107e+00 1.4091189939975777e+01 +5779 2 0.0 3.2739827000253470e+01 2.2088670838015649e+00 1.5413017906630465e+01 +7696 2 0.0 3.2970311073730002e+01 2.4554943961784470e-01 1.3162999819326435e+01 +8624 1 0.0 2.8625155622859445e+01 2.0643478902610632e+00 1.3477299946778430e+01 +5780 1 0.0 3.1827856290948120e+01 1.9551080563088266e+00 1.5728511999379737e+01 +5781 1 0.0 3.2896762257375435e+01 1.5065992931332057e+00 1.4707967527106254e+01 +7697 1 0.0 3.2685623325872783e+01 7.3803090105310498e-02 1.2181076062398926e+01 +4863 1 0.0 2.8539057970157032e+01 3.4468738412393853e+00 1.5666565536722477e+01 +6598 2 0.0 3.0176950899177609e+01 -2.9651492828228371e-01 1.5211134010722505e+01 +6600 1 0.0 3.0061956268817784e+01 -1.7114819548124591e-01 1.4230823509365109e+01 +8310 1 0.0 2.9083113594018489e+01 1.4572982677662942e+00 1.0851786791747642e+01 +7889 1 0.0 3.2918325324655662e+01 1.0005615881488656e+00 1.8971157567458985e+01 +5611 2 0.0 3.2219075113707703e+01 1.8083277271649632e+00 2.0604107894420551e+01 +5612 1 0.0 3.1948700864931212e+01 2.6953762244386437e+00 2.0539693342880078e+01 +3185 1 0.0 2.9595793456797956e+01 2.6962087284614555e-01 2.1567275708051000e+01 +5613 1 0.0 3.1417295563065409e+01 1.3202966188777632e+00 2.0825379296569462e+01 +7888 2 0.0 3.3754885314387295e+01 6.9461050713947214e-01 1.8529272734635960e+01 +7890 1 0.0 3.3676078998223389e+01 1.0085221780201099e+00 1.7592788895440012e+01 +7356 1 0.0 3.2312610559182296e+01 2.4536713588157264e+00 2.4597773859418385e+01 +7354 2 0.0 3.1611994666773416e+01 2.6682955579789418e+00 2.5252199587033029e+01 +3640 2 0.0 3.3249790359301286e+01 1.8359283616066651e+00 2.3408810563189551e+01 +6886 2 0.0 2.9782586503586970e+01 3.0882227979307475e-01 2.5822490322265079e+01 +7355 1 0.0 3.0884340682717777e+01 2.0012379345102262e+00 2.5046846608932206e+01 +3642 1 0.0 3.2816615269724259e+01 1.7170101204437227e+00 2.2521138724824848e+01 +7316 1 0.0 3.1634867342143611e+01 2.9830285184681911e+00 2.6845204111018681e+01 +8085 1 0.0 2.9109239137700410e+01 2.7493262954521733e+00 2.4522145140482955e+01 +6887 1 0.0 2.8824475248142420e+01 5.9091693085446895e-01 2.5756045549348993e+01 +6935 1 0.0 3.3659544221217388e+01 2.9230855544535497e+00 2.7361762888756036e+01 +8083 2 0.0 2.9132637993318014e+01 2.8432791037543144e+00 2.3604913009160750e+01 +3641 1 0.0 3.3659233362661034e+01 9.6241394825325899e-01 2.3660127517782534e+01 +7208 1 0.0 2.8249785224550877e+01 1.9706902622775768e+00 2.7362528071331582e+01 +8084 1 0.0 2.9756775790631401e+01 3.5119248430626953e+00 2.3477424049636170e+01 +5448 1 0.0 2.9795327322711550e+01 2.1072789251603901e+00 3.2998481140241623e+01 +7317 1 0.0 3.1623118648581169e+01 2.2797627868098633e+00 2.8172123080653162e+01 +4580 1 0.0 3.3000864617793653e+01 9.7500978413351924e-01 3.0331817149193547e+01 +2461 2 0.0 3.2774035901681103e+01 1.5707325377000689e+00 3.2177107475172903e+01 +5447 1 0.0 2.9450893571804965e+01 1.2835092556373595e+00 3.1742684510335177e+01 +2462 1 0.0 3.1817970033384796e+01 1.8532028589823186e+00 3.2068452051728087e+01 +5446 2 0.0 3.0049365244659342e+01 1.9847302284657391e+00 3.2098174000960782e+01 +2163 1 0.0 2.9037775805004973e+01 4.5321295489538072e-01 2.9151757889324646e+01 +4579 2 0.0 3.3172272534850258e+01 2.9729923209961384e-01 2.9637119636918545e+01 +2463 1 0.0 3.3312211690119746e+01 2.2734822440501747e+00 3.1772952796203658e+01 +4581 1 0.0 3.2252575588922994e+01 -3.9355753643659341e-02 2.9407529174097018e+01 +7315 2 0.0 3.1896097832229039e+01 3.1751134486476218e+00 2.7799612689560650e+01 +2161 2 0.0 2.8627459653455102e+01 1.2895911383949019e+00 2.9061893754583100e+01 +381 1 0.0 3.0144150997280555e+01 3.5686011466460634e+00 3.1559759619289146e+01 +4043 1 0.0 3.0301858081079995e+01 -2.0810988516285289e-01 2.7595133207042341e+01 +5740 2 0.0 2.8684921869368697e+01 -3.3841623877907273e-01 3.7649893956825380e+01 +3797 1 0.0 2.9618899913789015e+01 2.9729888473194936e+00 3.5542080094468346e+01 +4050 1 0.0 3.2667004520502310e+01 7.2541279796270763e-01 3.3915123982668533e+01 +2395 2 0.0 3.1512912280120165e+01 8.3432256946264416e-01 3.6778580250986820e+01 +2397 1 0.0 3.1895362741608025e+01 1.4453916282863832e+00 3.7486222204190540e+01 +5742 1 0.0 2.8371086368481524e+01 2.5389686889918162e-01 3.8318181853278446e+01 +1948 2 0.0 3.2947340339981615e+01 2.7859770410301525e+00 3.7937844096490593e+01 +3798 1 0.0 3.1135984498081015e+01 2.8033363699650682e+00 3.5589082625219163e+01 +2396 1 0.0 3.0587576645155000e+01 5.3461195982222631e-01 3.7097841415072267e+01 +1949 1 0.0 3.3229834610409476e+01 3.2564462816880946e+00 3.7142931114394301e+01 +6148 2 0.0 2.8201621933011097e+01 5.1436888283562265e-01 3.4738035606146440e+01 +4049 1 0.0 3.2359224205235762e+01 3.2684257146574081e-03 3.5266413312343843e+01 +6149 1 0.0 2.8353441027426442e+01 5.3133011864025959e-01 3.5695530146593200e+01 +3796 2 0.0 3.0399305865332657e+01 3.1147118555303432e+00 3.4980621994412630e+01 +4048 2 0.0 3.2887018963999211e+01 -6.5708114299768305e-02 3.4435569204396216e+01 +1950 1 0.0 3.2477574403932799e+01 3.4032171057719380e+00 3.8603991238501692e+01 +3309 1 0.0 3.0479140737432086e+01 3.3366346118758918e+00 4.0823958719088523e+01 +8026 2 0.0 3.2399635501878898e+01 7.6141895100925394e-01 4.1036682661678157e+01 +3308 1 0.0 3.1180626500612917e+01 2.0672166817909297e+00 4.1252113131440254e+01 +497 1 0.0 2.9271318469920022e+01 2.1870114432313299e+00 4.2933192440776295e+01 +8027 1 0.0 3.3083808947540625e+01 7.7231456513384544e-01 4.1734271216461053e+01 +3307 2 0.0 3.0295449864188964e+01 2.5440025905835730e+00 4.1336761281459829e+01 +496 2 0.0 2.8752222018807053e+01 2.0153153293134896e+00 4.3757124378972861e+01 +6077 1 0.0 2.8861652601563780e+01 1.6884972526502540e+00 4.0277762233778546e+01 +8028 1 0.0 3.1896627153341164e+01 -7.9716498420852155e-02 4.1203584004359982e+01 +6385 2 0.0 3.3302662909314236e+01 1.0777037414354729e+00 4.4305576787015013e+01 +1151 1 0.0 2.9588549807970530e+01 6.7395694783972573e+00 4.4519393335225130e+00 +1150 2 0.0 2.9579928218795089e+01 5.9768102476785474e+00 3.8362618467613361e+00 +2791 2 0.0 3.3629168942078934e+01 5.2151383544748064e+00 -3.0281590180508966e-02 +1152 1 0.0 2.9629825895398373e+01 5.1493398338535732e+00 4.4594821956773734e+00 +1885 2 0.0 3.0515162278100902e+01 5.9025280569975607e+00 1.1845067398920581e+00 +8077 2 0.0 3.2865400944449746e+01 4.4012391874102788e+00 3.7814624100324163e+00 +1886 1 0.0 3.1426566531130216e+01 5.5355400084969624e+00 1.0124390909690457e+00 +1887 1 0.0 3.0242549065672140e+01 5.9165365181966623e+00 2.1238496647079161e+00 +8078 1 0.0 3.3232099687248891e+01 5.2588303151496643e+00 3.5025075179052632e+00 +2792 1 0.0 3.3504270107756298e+01 6.0019327769811399e+00 5.3976432287646825e-01 +4083 1 0.0 2.8934145005445622e+01 5.3653365090702225e+00 1.7381046015961582e-01 +8079 1 0.0 3.3553278953968622e+01 3.7898795045117772e+00 3.5313723507492636e+00 +6024 1 0.0 3.1489971311369196e+01 4.0234511803896291e+00 5.1878977127144674e+00 +3541 2 0.0 3.1271119032396197e+01 3.9689512618170042e+00 1.0466572909800718e+01 +3543 1 0.0 3.0947075205939715e+01 4.6050818270276226e+00 9.7697131928916825e+00 +986 1 0.0 2.9524537378710985e+01 5.3630692366492880e+00 8.4547428894196965e+00 +987 1 0.0 3.0585989841950276e+01 6.4811629712546308e+00 8.2806326238627985e+00 +6023 1 0.0 3.0743002741421392e+01 4.4371626933647956e+00 6.5311938823564608e+00 +985 2 0.0 3.0514099083439948e+01 5.5028291702100205e+00 8.2663493241577815e+00 +6022 2 0.0 3.0602400126652345e+01 4.0268304756453794e+00 5.6323490585253495e+00 +5842 2 0.0 3.3789274924266060e+01 7.5383154707518338e+00 6.8824906166738522e+00 +8037 1 0.0 3.3192765001905649e+01 4.1549297430411176e+00 1.0834881867383555e+01 +2159 1 0.0 3.2152689542196946e+01 5.3612573461240061e+00 1.3973870182171048e+01 +6849 1 0.0 3.1362435547337611e+01 4.8489431257000417e+00 1.1812303754374634e+01 +4533 1 0.0 2.8675602229662548e+01 4.6890480971937576e+00 1.3160591725918330e+01 +6847 2 0.0 3.1243623514644941e+01 5.4893574050950775e+00 1.2586463701938873e+01 +687 1 0.0 3.2154503031725589e+01 7.2543698772397125e+00 1.1666388600230789e+01 +6848 1 0.0 3.0321653214978294e+01 5.8884383418006321e+00 1.2536336785625293e+01 +4531 2 0.0 2.8239006285195725e+01 5.5389631076169579e+00 1.2935772191849980e+01 +2158 2 0.0 3.2911551766132341e+01 5.0472059236134719e+00 1.4645265304267742e+01 +3026 1 0.0 3.1476462758541466e+01 5.2232574003586949e+00 1.6337356740912767e+01 +2160 1 0.0 3.2919820421945623e+01 4.0673200473525641e+00 1.4645925118893281e+01 +4861 2 0.0 2.8328675589358074e+01 4.0661405162903161e+00 1.6382696125867366e+01 +1918 2 0.0 3.1727597472023447e+01 4.2137310954101794e+00 1.9546908109463619e+01 +1921 2 0.0 3.3548743689337037e+01 5.8044982782029306e+00 2.0808335476737142e+01 +1920 1 0.0 3.2319919142218815e+01 4.8869417468725285e+00 1.9971469302529336e+01 +3892 2 0.0 2.8833157754931694e+01 5.2284127360643398e+00 1.9784096284090857e+01 +1919 1 0.0 3.1672669118936739e+01 4.4499639656799159e+00 1.8594659587716190e+01 +3894 1 0.0 2.9809935495895601e+01 5.0899569027192237e+00 1.9768674307119259e+01 +3025 2 0.0 3.0820936727093869e+01 5.3503078608102310e+00 1.7011596387234015e+01 +3494 1 0.0 3.0819065071634014e+01 6.9535752299527793e+00 1.7950213096102974e+01 +1923 1 0.0 3.3581249955822315e+01 6.7776986321517976e+00 2.0935154557176599e+01 +1025 1 0.0 3.2650287529373728e+01 7.3869595837243800e+00 1.7643239697940839e+01 +6391 2 0.0 3.0539702009746119e+01 7.3654655359601060e+00 2.1204643501215124e+01 +1024 2 0.0 3.3498417868081162e+01 7.3352513803308046e+00 1.7238308611258422e+01 +6779 1 0.0 2.8337243983820017e+01 5.8245811701213537e+00 2.1226148317883577e+01 +3893 1 0.0 2.8341780056720982e+01 4.5839952741348426e+00 1.9295397127486019e+01 +3027 1 0.0 2.9998791175341371e+01 4.9554404786522150e+00 1.6736346138130436e+01 +1026 1 0.0 3.3683233933738421e+01 6.4022678826067239e+00 1.6977715142985602e+01 +3495 1 0.0 3.0934360479046497e+01 7.2435309151788028e+00 1.9378862412541238e+01 +7237 2 0.0 3.2296589584826521e+01 6.8089032553402262e+00 2.4768591935728363e+01 +7238 1 0.0 3.1944168968898403e+01 6.0526368426710064e+00 2.4164832966376228e+01 +7239 1 0.0 3.3063290976254351e+01 6.4389542210196282e+00 2.5328027763217559e+01 +4584 1 0.0 3.0385841981566248e+01 7.0746353031526628e+00 2.7288944719547974e+01 +3937 2 0.0 3.1256082193103119e+01 5.0720536864165338e+00 2.2909872468935230e+01 +3938 1 0.0 3.1048220461448526e+01 5.7856703434888015e+00 2.2246647466825607e+01 +4583 1 0.0 3.1027843254069001e+01 7.4675958000114591e+00 2.5926206914025350e+01 +5951 1 0.0 2.8283910981670303e+01 7.1479166076027107e+00 2.3604593573794439e+01 +3939 1 0.0 3.2034253065512608e+01 4.6408732137829327e+00 2.2564755212047842e+01 +5952 1 0.0 2.8807090760909706e+01 7.4739159266119284e+00 2.5140497921797785e+01 +4127 1 0.0 3.2479819288519373e+01 7.1484707089038215e+00 3.0761875357951531e+01 +5989 2 0.0 3.0068844434100615e+01 5.3792147202450140e+00 2.8468782942149833e+01 +3137 1 0.0 3.0685232142940361e+01 5.2985754491639412e+00 3.2553309566211766e+01 +379 2 0.0 3.0118499406206876e+01 4.5053451054671712e+00 3.1294340240262375e+01 +380 1 0.0 3.0092029201465962e+01 4.6702083587291456e+00 3.0338617814740171e+01 +5991 1 0.0 2.9151961229763973e+01 5.2982626581461547e+00 2.8137015349738117e+01 +7152 1 0.0 3.3068494603108860e+01 6.5829469947202384e+00 3.2912940683409232e+01 +5990 1 0.0 3.0571734482675978e+01 4.5583822057056276e+00 2.8187154095945644e+01 +7150 2 0.0 3.3711760042148526e+01 6.4696374772103074e+00 3.2244000640659849e+01 +5640 1 0.0 2.8310375591067967e+01 7.2944166801846624e+00 3.1556686553169090e+01 +5450 1 0.0 3.3738740541785148e+01 4.7988939961528772e+00 3.5641899302735979e+01 +1443 1 0.0 2.9849079794023833e+01 6.2454814903325140e+00 3.7324951715138667e+01 +1441 2 0.0 2.9684911862470422e+01 6.4035028730854195e+00 3.8299252324598243e+01 +5449 2 0.0 3.3219018721835972e+01 4.0282396859067813e+00 3.5367093549139653e+01 +1978 2 0.0 2.9827917865247688e+01 7.0817375393016073e+00 3.5551872749555585e+01 +3136 2 0.0 3.1096533319983376e+01 5.4335560355807395e+00 3.3530488719897548e+01 +1980 1 0.0 3.0383843333443789e+01 6.5537971032518980e+00 3.4937347956945786e+01 +5451 1 0.0 3.2456259232557649e+01 4.3734011344595958e+00 3.4834950993921922e+01 +3138 1 0.0 3.0728688717065186e+01 4.6062561678604155e+00 3.3986735540494237e+01 +1442 1 0.0 2.9841470394387283e+01 7.3667998613373378e+00 3.8444041757557102e+01 +3488 1 0.0 3.1866674005352330e+01 5.1332712728572094e+00 4.0526808521201318e+01 +2793 1 0.0 3.3242070190167233e+01 5.3532493063864566e+00 4.3743953759180144e+01 +3921 1 0.0 2.8383653489392543e+01 6.4163450779821929e+00 4.2881234981773375e+01 +3487 2 0.0 3.1418820303214126e+01 4.7322375484439503e+00 3.9730022431597845e+01 +4294 2 0.0 3.3172587744247366e+01 6.0201547619575555e+00 4.1701908915734322e+01 +4296 1 0.0 3.2892211016273791e+01 7.0166931556831429e+00 4.1662640527023839e+01 +4082 1 0.0 2.8527915567018532e+01 4.1405359538245508e+00 4.3963588902569455e+01 +3489 1 0.0 3.0874657540705496e+01 5.4553943177386461e+00 3.9323321878951859e+01 +3919 2 0.0 2.8416256835570696e+01 6.9382321242572189e+00 4.2062524176276341e+01 +4081 2 0.0 2.8295540796367398e+01 5.0655481128991910e+00 4.4226221999330036e+01 +1738 2 0.0 2.9159313788740658e+01 8.4459959085684311e+00 7.2165971997246969e-01 +5479 2 0.0 3.0637693889071816e+01 9.8291393411902543e+00 2.8285270582234845e+00 +5481 1 0.0 3.0079700406333025e+01 9.3151263341211674e+00 3.5074131673728788e+00 +342 1 0.0 3.3609587051250465e+01 8.2037743440823654e+00 7.2552956208102337e-01 +6691 2 0.0 2.9313444941028010e+01 8.5551962566958064e+00 5.1839667183777047e+00 +1740 1 0.0 2.9555902710642368e+01 7.5584681799517046e+00 6.1944531737123221e-01 +5480 1 0.0 3.0361106145513780e+01 9.5886212076523076e+00 1.9384370350422500e+00 +3259 2 0.0 3.2402398364142591e+01 1.0854224630108135e+01 4.9690490978741639e+00 +3260 1 0.0 3.1930096484513165e+01 1.0578949036954253e+01 4.1082435518446880e+00 +2401 2 0.0 3.1894198701983754e+01 1.0358300743325925e+01 -2.9762816356007693e-02 +340 2 0.0 3.3161809638330894e+01 7.8732951709008159e+00 1.5515772549830269e+00 +1739 1 0.0 2.9310402853068521e+01 8.8105452272714793e+00 -1.5735828941937285e-01 +341 1 0.0 3.2225822238731801e+01 8.0522503628259248e+00 1.4060255330379317e+00 +8081 1 0.0 3.1847495489358543e+01 8.0755964230837147e+00 8.9692021443570145e+00 +8082 1 0.0 3.1041029598185858e+01 8.9283620493072213e+00 7.9091352940018353e+00 +1891 2 0.0 3.0063999378331040e+01 1.0716132845444056e+01 6.9294155382023686e+00 +6692 1 0.0 2.9535702073392496e+01 9.3268378419186018e+00 5.7167874699454577e+00 +1892 1 0.0 3.0854429119221688e+01 1.0996457276319209e+01 6.4247647612196594e+00 +522 1 0.0 2.9519321588842672e+01 9.5536411738783311e+00 9.7817100114781184e+00 +8080 2 0.0 3.1417614290513686e+01 8.0423967219687000e+00 8.0854849405390699e+00 +520 2 0.0 2.8583911881602731e+01 9.2991689181673216e+00 9.7973273859671988e+00 +5843 1 0.0 3.2902590202446305e+01 7.7832169630581820e+00 7.2201854436825377e+00 +521 1 0.0 2.8229571545244706e+01 9.8960672107197443e+00 1.0435247441155253e+01 +2305 2 0.0 3.2168705003314471e+01 1.1100644856321273e+01 1.0339263307265680e+01 +6354 1 0.0 3.3211412853486017e+01 1.1363168956913047e+01 7.5205385482409808e+00 +2306 1 0.0 3.1349884406777118e+01 1.1322444829717583e+01 1.0823945180146985e+01 +6693 1 0.0 2.8326331126348595e+01 8.6039573322344509e+00 5.2630642219942727e+00 +3954 1 0.0 3.3542635722324107e+01 9.9605084974027207e+00 1.3189309109460570e+01 +95 1 0.0 2.9971388696870246e+01 8.5092464327006869e+00 1.4376316028548816e+01 +96 1 0.0 3.1410147879709509e+01 9.0588273169821925e+00 1.4073645481234296e+01 +94 2 0.0 3.0610831416318700e+01 8.8161238602298138e+00 1.3634502716888035e+01 +1580 1 0.0 2.8611396776094708e+01 1.1152948333670471e+01 1.2292372110897679e+01 +5355 1 0.0 3.3294059420302901e+01 8.6388735706100057e+00 1.5963607034109227e+01 +4348 2 0.0 2.8568758716647359e+01 8.3985679865025560e+00 1.5466429525505799e+01 +5354 1 0.0 3.3101798884133501e+01 1.0219900134067901e+01 1.5571322864663811e+01 +5978 1 0.0 3.0303136346833412e+01 1.0542619068913858e+01 1.2828556615446134e+01 +5353 2 0.0 3.3120985294323972e+01 9.3153471096335831e+00 1.5215044220345197e+01 +5977 2 0.0 3.0403102158560035e+01 1.1443825681406294e+01 1.2513574704994872e+01 +686 1 0.0 3.3022555953834697e+01 8.5028782624087764e+00 1.1397631709452375e+01 +685 2 0.0 3.2718156951089092e+01 7.6683783254807718e+00 1.0969385122902155e+01 +4350 1 0.0 2.8684929299399812e+01 7.8213226075806190e+00 1.6209559038161824e+01 +2307 1 0.0 3.2715001164892080e+01 1.0642370574199704e+01 1.1045497495019125e+01 +7012 2 0.0 2.8472114221298362e+01 9.0796663695763229e+00 2.1142962293314660e+01 +3493 2 0.0 3.1152888729127440e+01 7.6480623781904686e+00 1.8544584794502295e+01 +5083 2 0.0 3.3388859232463858e+01 1.0993490103447726e+01 1.9636117843226284e+01 +6393 1 0.0 3.1247391170527536e+01 7.9795691575687098e+00 2.1422955473378355e+01 +131 1 0.0 3.3332263789599153e+01 9.0800034211663423e+00 2.0589776621895609e+01 +130 2 0.0 3.3010679079134178e+01 8.4722683933308129e+00 2.1289463317247559e+01 +2572 2 0.0 3.0879954584728530e+01 1.0590463998186996e+01 1.7711848861575088e+01 +6392 1 0.0 2.9637887099037712e+01 7.8977790918381778e+00 2.1075391904488125e+01 +2573 1 0.0 3.0616582499753243e+01 9.6732720490479913e+00 1.7918619280819669e+01 +2574 1 0.0 3.1611269130065772e+01 1.0736944855833068e+01 1.8310786801456317e+01 +7013 1 0.0 2.8608386687912052e+01 1.0055381015032767e+01 2.1033072109227213e+01 +4878 1 0.0 2.9160507072407452e+01 1.0851890953067148e+01 2.3160393687102790e+01 +6167 1 0.0 3.2717896088362281e+01 1.0977330643358099e+01 2.4144993091937391e+01 +2540 1 0.0 3.0272975187337629e+01 1.0048576774991762e+01 2.6583564938884596e+01 +4877 1 0.0 3.0662139593869831e+01 1.0659756048889982e+01 2.3414449345100827e+01 +1954 2 0.0 3.2639913879497215e+01 9.2803060884385769e+00 2.7016775041641640e+01 +4582 2 0.0 3.0201470440100515e+01 7.6447988551202588e+00 2.6513615354249030e+01 +2539 2 0.0 3.0074791417660304e+01 1.0983257339196204e+01 2.6670304627126917e+01 +2541 1 0.0 2.9239767602047010e+01 1.1087732962766268e+01 2.6183762885189989e+01 +6166 2 0.0 3.2390968965478223e+01 1.0091605831541607e+01 2.3906388515483762e+01 +6168 1 0.0 3.2527128955689363e+01 9.5573810657166369e+00 2.4729566600575208e+01 +4876 2 0.0 3.0026228187145463e+01 1.1369828211196179e+01 2.3095801594417114e+01 +1955 1 0.0 3.2185475055364094e+01 8.4627246864209802e+00 2.7057504872149092e+01 +132 1 0.0 3.3387897608480458e+01 8.8320568413208935e+00 2.2093825349357818e+01 +4128 1 0.0 3.2746029454712158e+01 8.5384900994361121e+00 3.0411844661573550e+01 +4770 1 0.0 3.0573061078305450e+01 7.9848802287072917e+00 3.0717591353593022e+01 +4769 1 0.0 2.9678694060113344e+01 8.8997320223176413e+00 3.1623270850974023e+01 +5486 1 0.0 2.9149064762409687e+01 1.0523853374655495e+01 2.8338241438204093e+01 +4768 2 0.0 2.9602846844775588e+01 8.2090047448222805e+00 3.0892129667826186e+01 +4126 2 0.0 3.2185533837208887e+01 7.8051147912282488e+00 3.0124278779534038e+01 +5487 1 0.0 2.8760862201716666e+01 9.5080589762412551e+00 2.9389402732432316e+01 +5485 2 0.0 2.8348579569805743e+01 1.0140203519484810e+01 2.8760161735744845e+01 +5578 2 0.0 3.0177318760079412e+01 1.0383013726116552e+01 3.3099514696082139e+01 +5580 1 0.0 2.9742112835281603e+01 1.1233568099245486e+01 3.2866814146795505e+01 +5579 1 0.0 3.1074587164659462e+01 1.0749203251900695e+01 3.3090744447567744e+01 +1956 1 0.0 3.2752493272546360e+01 9.3663284915531566e+00 2.7971758382221907e+01 +7678 2 0.0 3.0645207643673238e+01 9.3754727542115006e+00 3.8063380975704789e+01 +6176 1 0.0 2.9918245913065419e+01 1.0135965587464719e+01 3.4716488891289885e+01 +7680 1 0.0 3.0250774965254422e+01 9.6308917175344728e+00 3.7190715256425690e+01 +6177 1 0.0 2.8704423707728608e+01 1.0100631759552709e+01 3.5709334847106319e+01 +6175 2 0.0 2.9587415713188509e+01 9.6878469410289014e+00 3.5544128819938450e+01 +7679 1 0.0 3.1521631069532337e+01 9.0289355717345874e+00 3.7782536405914300e+01 +4483 2 0.0 3.3417358507528121e+01 9.2353808671101554e+00 3.7291002387107980e+01 +1979 1 0.0 2.9888241206918664e+01 8.0603801503626187e+00 3.5233398289786635e+01 +4485 1 0.0 3.3599872089761838e+01 9.4439737580525858e+00 3.6376592103124139e+01 +4484 1 0.0 3.3719634772647531e+01 8.2904904094061678e+00 3.7142187315600069e+01 +6878 1 0.0 3.1406358955629781e+01 1.0880219184117742e+01 3.8753200028239576e+01 +6053 1 0.0 2.9316050134353340e+01 1.0280334850764225e+01 4.2806113094821427e+01 +6052 2 0.0 2.9757092376136004e+01 9.4172760914550562e+00 4.2771450691279455e+01 +211 2 0.0 3.2240288365193969e+01 8.5244141584916679e+00 4.1795923877446668e+01 +213 1 0.0 3.2677201080315278e+01 9.0414022010652406e+00 4.1057072436854895e+01 +212 1 0.0 3.1466974054017580e+01 9.0522506054282665e+00 4.2144071793802539e+01 +6054 1 0.0 2.9253846219903945e+01 8.7916689027968768e+00 4.2165521740833370e+01 +4506 1 0.0 2.8969504725358810e+01 9.9156976186387826e+00 3.9091005942060931e+01 +2403 1 0.0 3.2094852835008496e+01 1.0755574628069731e+01 4.3758371798595618e+01 +2402 1 0.0 3.1162173697650569e+01 9.9321432867932771e+00 4.4308456587521960e+01 +7064 1 0.0 2.9700714413921645e+01 1.3931217764254635e+01 1.0814744644062588e+00 +2358 1 0.0 3.3629506411086957e+01 1.3558379275053442e+01 3.8255584679506569e+00 +7065 1 0.0 2.9952066083421023e+01 1.4802440823750189e+01 -1.8919352547962834e-01 +2357 1 0.0 3.2417079394987844e+01 1.4208761345112762e+01 4.3029447781712502e+00 +7063 2 0.0 2.9670644076597593e+01 1.3917129048597513e+01 1.5123046956154429e-01 +2356 2 0.0 3.2676154827090990e+01 1.3392184678899680e+01 3.7974468365343759e+00 +3247 2 0.0 2.9461074870413476e+01 1.2444533599932509e+01 3.3984671047519197e+00 +2037 1 0.0 3.3400743993607144e+01 1.2672549229421060e+01 2.0382194007519105e-01 +3248 1 0.0 3.0151754692608058e+01 1.3072140408243978e+01 3.7756227553720221e+00 +3249 1 0.0 2.9957784407836844e+01 1.1609619291495397e+01 3.1514796789995212e+00 +5000 1 0.0 2.8207197417198802e+01 1.2334821604210074e+01 4.4941956351330807e+00 +3261 1 0.0 3.2394135178141248e+01 1.1811365017104977e+01 4.6593689574412132e+00 +1893 1 0.0 2.9884190291513207e+01 1.1600051700642117e+01 7.2858401639509278e+00 +6505 2 0.0 2.9007026651106461e+01 1.3330908545829958e+01 7.4175512265187766e+00 +2186 1 0.0 3.2394154354205874e+01 1.4788837230013783e+01 1.0038483093291033e+01 +1187 1 0.0 3.0698688567368162e+01 1.4824989859381171e+01 6.0047692808655029e+00 +6353 1 0.0 3.2588337404653167e+01 1.2129972458086318e+01 8.7893542364615573e+00 +6506 1 0.0 2.8384160230066541e+01 1.3403791170104119e+01 6.6490956063189328e+00 +6507 1 0.0 2.8303921322184696e+01 1.3515175733965226e+01 8.1143865839527756e+00 +6352 2 0.0 3.2878286099016584e+01 1.2238099620689047e+01 7.8704649259548738e+00 +6948 1 0.0 2.8810072768121103e+01 1.4780258677727319e+01 9.4741313759524921e+00 +1186 2 0.0 3.1281934836435170e+01 1.5372742994404726e+01 5.5540823427380515e+00 +1188 1 0.0 3.2101610160512386e+01 1.5446564894332617e+01 6.1054762761741124e+00 +4060 2 0.0 3.1210715148901468e+01 1.3690275746704762e+01 1.4133830241683709e+01 +7804 2 0.0 3.3637524655225270e+01 1.1985706790520352e+01 1.6073468362175191e+01 +4061 1 0.0 3.2059968204637457e+01 1.4219883515719058e+01 1.4199887531563805e+01 +5979 1 0.0 3.0780677933963730e+01 1.1912061859800897e+01 1.3287737520980896e+01 +7805 1 0.0 3.3398375002947674e+01 1.2828404762965022e+01 1.5674530726440306e+01 +4062 1 0.0 3.0663794166992204e+01 1.3826990490844178e+01 1.4936624059026453e+01 +2642 1 0.0 2.8777811404304636e+01 1.4833163423813978e+01 1.2922653366761534e+01 +881 1 0.0 2.8512241583501233e+01 1.2142759475307852e+01 1.9573403729475618e+01 +3847 2 0.0 2.9037024733967144e+01 1.2534520350367705e+01 1.7838189938678592e+01 +882 1 0.0 2.8509196453313912e+01 1.2225752410386471e+01 2.1124705483281545e+01 +891 1 0.0 2.9773991654882018e+01 1.4181001151767056e+01 1.7202969893985006e+01 +880 2 0.0 2.8180687758474004e+01 1.1699146788255542e+01 2.0387356453561104e+01 +3848 1 0.0 2.9620918563999286e+01 1.1699098947721852e+01 1.7702740789772097e+01 +5084 1 0.0 3.3355546703411328e+01 1.1679534763672287e+01 2.0391205432479182e+01 +889 2 0.0 3.0159293203109449e+01 1.5019807003521917e+01 1.6751192955414695e+01 +8395 2 0.0 2.8487438906002858e+01 1.5342737843903206e+01 2.1584328744977668e+01 +3849 1 0.0 2.8186796804065871e+01 1.2306599846823895e+01 1.7349377882044276e+01 +8396 1 0.0 2.9449698248003408e+01 1.5215875384059341e+01 2.1411890505356638e+01 +3016 2 0.0 3.2446725368563470e+01 1.2209297885428056e+01 2.5444998339878193e+01 +5753 1 0.0 3.0528839293853288e+01 1.3192540629882940e+01 2.2697427371911456e+01 +5752 2 0.0 3.1014183562876390e+01 1.4029330385032129e+01 2.2716538731354149e+01 +3017 1 0.0 3.1531180519159921e+01 1.1954289592476135e+01 2.5747205242309374e+01 +2520 1 0.0 3.3277540912741991e+01 1.3127793880634460e+01 2.2468094017010813e+01 +8397 1 0.0 2.8215023763951610e+01 1.4748883278606508e+01 2.2334252958606466e+01 +5754 1 0.0 3.1135160812065337e+01 1.4320694078942203e+01 2.3651212732361039e+01 +3018 1 0.0 3.2285821465091125e+01 1.3043049630193369e+01 2.4949878770193553e+01 +4289 1 0.0 2.8435225805890987e+01 1.4860264642975711e+01 2.7099386123460182e+01 +8139 1 0.0 3.3018482001653496e+01 1.1923573882625439e+01 2.7403374300022289e+01 +1310 1 0.0 2.8193647779953583e+01 1.4207946490014686e+01 2.4395108678252299e+01 +4120 2 0.0 2.8632637569754706e+01 1.2730506816067347e+01 3.2841942454311990e+01 +8007 1 0.0 3.2659312952426568e+01 1.4632111928851954e+01 3.1819375065309689e+01 +4290 1 0.0 2.9290347380996568e+01 1.4547004900510414e+01 2.8299826861221973e+01 +6696 1 0.0 3.3335216900300765e+01 1.2993507510857903e+01 3.0285724482692967e+01 +427 2 0.0 3.1071311367225430e+01 1.3956208902453440e+01 2.8173284160984704e+01 +6694 2 0.0 3.3808458819107649e+01 1.3650646774272071e+01 3.0887428110532099e+01 +428 1 0.0 3.0621515593023759e+01 1.3246241450465931e+01 2.7617045749861525e+01 +8137 2 0.0 3.3152114605994875e+01 1.1989701500227552e+01 2.8395894770819396e+01 +429 1 0.0 3.1859801862353862e+01 1.3483665744843769e+01 2.8522749153536179e+01 +4288 2 0.0 2.8502697844838341e+01 1.4176515770154973e+01 2.7818890294989441e+01 +4122 1 0.0 2.9198685107992784e+01 1.3481747137886474e+01 3.3126167907255152e+01 +1239 1 0.0 3.1915294886120186e+01 1.2839451366516753e+01 3.4010762965768322e+01 +45 1 0.0 3.0935100202626820e+01 1.4855957782517232e+01 3.5074189747300110e+01 +1237 2 0.0 3.2251121766768215e+01 1.2351390010585540e+01 3.3257147160103528e+01 +1238 1 0.0 3.3188701566204010e+01 1.2200126906362064e+01 3.3227889838692192e+01 +6448 2 0.0 3.3044100521780571e+01 1.3382409493477873e+01 3.7602653090925969e+01 +43 2 0.0 3.1136794735814060e+01 1.3937910691255128e+01 3.5351548174271116e+01 +44 1 0.0 3.0265561802475052e+01 1.3583527418783698e+01 3.5608373760951380e+01 +8124 1 0.0 2.8872283335334224e+01 1.3706797460951991e+01 3.7572017343733407e+01 +6450 1 0.0 3.3268396388392929e+01 1.4260539487387842e+01 3.8030497967292902e+01 +6449 1 0.0 3.2329549170795076e+01 1.3565613602573483e+01 3.6989190027583348e+01 +8122 2 0.0 2.8544445878459896e+01 1.3744875323821351e+01 3.6672403032586089e+01 +6879 1 0.0 3.2504133845373346e+01 1.2052290802093649e+01 3.8752253362625979e+01 +256 2 0.0 2.8999781384258515e+01 1.2119945102637020e+01 4.2552202454354401e+01 +3500 1 0.0 3.1956840633116101e+01 1.1809186632747990e+01 4.1122093447594239e+01 +8374 2 0.0 2.9993228778209140e+01 1.3970545477946072e+01 3.8921778033148840e+01 +6747 1 0.0 3.3468487173167581e+01 1.5259615829255896e+01 4.0480746661533473e+01 +257 1 0.0 2.9922747246464468e+01 1.2290721441168518e+01 4.2305970382970330e+01 +3501 1 0.0 3.2144206178262912e+01 1.2952415520625422e+01 4.2054184335140235e+01 +8376 1 0.0 3.0446663110227405e+01 1.3105420916374223e+01 3.9102761650802307e+01 +8375 1 0.0 2.9755484852433103e+01 1.4398449194787633e+01 3.9758884309805310e+01 +6877 2 0.0 3.1787221956486981e+01 1.1611643771608250e+01 3.9336918098210234e+01 +258 1 0.0 2.9068400193208845e+01 1.2731408522573355e+01 4.3361533371751506e+01 +6745 2 0.0 3.3393897822352926e+01 1.4420928087398613e+01 4.1049120252338668e+01 +3499 2 0.0 3.1836455665885353e+01 1.2025429363443632e+01 4.2073764171341395e+01 +6746 1 0.0 3.3686971236815396e+01 1.4774366582155803e+01 4.1864356458561332e+01 +5036 1 0.0 3.3068680982997165e+01 1.9290879965075895e+01 3.9487498549731770e-03 +6568 2 0.0 3.1471674293332551e+01 1.7026559042467863e+01 2.3498659692301582e+00 +5146 2 0.0 2.8978870430505449e+01 1.5685542251075749e+01 3.4748022495884747e+00 +7605 1 0.0 3.1037871177274447e+01 1.8665028208958567e+01 3.1962764948796947e+00 +6570 1 0.0 3.1515945874358525e+01 1.7057837398314678e+01 1.4070188648056801e+00 +6569 1 0.0 3.2444743769469611e+01 1.6986242576413041e+01 2.6582176441556973e+00 +5148 1 0.0 2.8912376761048385e+01 1.5996697221185922e+01 4.3727782241500375e+00 +1415 1 0.0 2.9092612772435093e+01 1.9259519566132298e+01 3.9586731830811468e+00 +5147 1 0.0 2.9739711090701402e+01 1.6076950077064744e+01 3.1213332180825466e+00 +7046 1 0.0 3.3718277750180640e+01 1.7307845321992126e+01 5.8836727792204897e+00 +7029 1 0.0 3.3499901604793479e+01 1.6768320122314027e+01 9.9522866270905652e+00 +6947 1 0.0 2.9316477197289998e+01 1.5545913186156476e+01 1.0685525422070993e+01 +6766 2 0.0 2.8575417230207162e+01 1.7085374843783093e+01 6.4066892470040306e+00 +6946 2 0.0 2.9393036772830769e+01 1.5477310807839574e+01 9.7267136872422881e+00 +6767 1 0.0 2.9284482649166822e+01 1.7404059491393053e+01 6.9828933795657875e+00 +2872 2 0.0 3.3378729411844972e+01 1.5628803064332301e+01 7.5380272919649771e+00 +6768 1 0.0 2.8451949201325192e+01 1.7768569673668939e+01 5.7115323395020363e+00 +2874 1 0.0 3.3609285647499625e+01 1.6106881919734832e+01 8.3157964602290413e+00 +2185 2 0.0 3.1993388265119691e+01 1.5529484617300890e+01 1.0422105557292722e+01 +7045 2 0.0 3.3548826519650568e+01 1.8147059905588044e+01 5.4263401442850627e+00 +2187 1 0.0 3.1016208432489037e+01 1.5453980345905377e+01 1.0113406687342794e+01 +8054 1 0.0 2.8646034145412802e+01 1.8972435471536482e+01 1.0909485140584717e+01 +3607 2 0.0 3.3402820941073969e+01 1.5634124210896124e+01 1.3751117290531525e+01 +7927 2 0.0 3.2032314876840644e+01 1.8841087710627612e+01 1.2058340147195553e+01 +8053 2 0.0 2.8355389313075943e+01 1.8595490702873551e+01 1.1743596424754269e+01 +7929 1 0.0 3.1891579563080512e+01 1.8433316426678509e+01 1.1195603229523911e+01 +8055 1 0.0 2.8819067629691155e+01 1.7754599122870854e+01 1.1980878858724248e+01 +7928 1 0.0 3.2825071914640937e+01 1.8379755503971808e+01 1.2466822010585743e+01 +3608 1 0.0 3.2878996265795735e+01 1.5762626736201383e+01 1.2948097862806508e+01 +2641 2 0.0 2.8570364812213100e+01 1.5603613444402868e+01 1.2407083576728722e+01 +2236 2 0.0 2.9621850817581894e+01 1.9026398220414020e+01 1.7744916607123070e+01 +8200 2 0.0 3.2061284197062236e+01 1.7334392862967857e+01 1.8004854300225464e+01 +8201 1 0.0 3.1644761546319408e+01 1.6548619775688170e+01 1.7533322504701125e+01 +5169 1 0.0 3.2878798917423524e+01 1.6770349862635690e+01 1.9537010140124909e+01 +2064 1 0.0 3.3286965698239698e+01 1.7461362306935147e+01 1.6630935392309667e+01 +5167 2 0.0 3.3381032229493300e+01 1.6644122097342134e+01 2.0413368848396882e+01 +5168 1 0.0 3.2832460118015220e+01 1.5970985480911217e+01 2.0883836821272883e+01 +8202 1 0.0 3.1255124606485538e+01 1.7911146341726493e+01 1.8061259827797372e+01 +2238 1 0.0 2.9033418970220747e+01 1.8256245458400258e+01 1.7754964851815110e+01 +75 1 0.0 2.8751040933108897e+01 1.9100474317629441e+01 2.1336127522032069e+01 +890 1 0.0 2.9473115725811031e+01 1.5725544101177462e+01 1.6916282027104280e+01 +2237 1 0.0 2.9467009459993921e+01 1.9324182391940763e+01 1.8639710893810737e+01 +2317 2 0.0 3.1052161427297854e+01 1.6641483720963130e+01 2.4099870578172474e+01 +2319 1 0.0 3.0538900271092988e+01 1.7507178033524845e+01 2.4101160429723528e+01 +6232 2 0.0 2.8753473965141335e+01 1.5998704020443331e+01 2.5449743659113867e+01 +2318 1 0.0 3.1767791368937132e+01 1.7067529676793921e+01 2.4601325302911032e+01 +1801 2 0.0 3.0056812158936481e+01 1.9321707837924059e+01 2.4114106929156666e+01 +746 1 0.0 3.3764868125639858e+01 1.8442089663197311e+01 2.6847594459843656e+01 +6234 1 0.0 2.9650382931295205e+01 1.6195006287160773e+01 2.5010365311712956e+01 +745 2 0.0 3.3681800027947347e+01 1.8017882683749836e+01 2.5985794747774232e+01 +6233 1 0.0 2.8240820721992456e+01 1.6710806713771614e+01 2.5127233221365259e+01 +7484 1 0.0 2.9598855670628087e+01 1.6444308832011835e+01 2.9853437101942998e+01 +7483 2 0.0 3.0635313708653143e+01 1.6256410008584517e+01 2.9801168072863753e+01 +112 2 0.0 3.3505015328097969e+01 1.8602867107975541e+01 2.8527417520439109e+01 +7485 1 0.0 3.0706178296666220e+01 1.5537065647015233e+01 2.9172016065740141e+01 +4703 1 0.0 3.0742584100677483e+01 1.8491687318330765e+01 3.0452647728939947e+01 +4167 1 0.0 3.1053836769500094e+01 1.7459268614557473e+01 3.2890250791874280e+01 +8005 2 0.0 3.2307666480554225e+01 1.5523783672595647e+01 3.1966986981862551e+01 +8006 1 0.0 3.1636843797623349e+01 1.5604497654393359e+01 3.1262548575951008e+01 +914 1 0.0 3.3563406443524229e+01 1.6531416235539719e+01 3.2266790222129615e+01 +4702 2 0.0 3.1224937908351812e+01 1.9204497606061551e+01 3.0053007734515813e+01 +4704 1 0.0 3.1927519925785568e+01 1.8833723490151446e+01 2.9520683064741846e+01 +1960 2 0.0 2.9575377472919868e+01 1.6662999230685092e+01 3.5159047630501462e+01 +1962 1 0.0 2.9965857187979093e+01 1.6781218382925161e+01 3.6118644116124585e+01 +4165 2 0.0 3.0742775431290006e+01 1.8241430461673037e+01 3.3401250962424086e+01 +1961 1 0.0 3.0062920666825523e+01 1.7287381113424686e+01 3.4568103785901783e+01 +4166 1 0.0 3.1539956065444660e+01 1.8789164828075030e+01 3.3543713128262269e+01 +5474 1 0.0 3.2854274929508605e+01 1.6559303703187748e+01 3.8618877716355414e+01 +3250 2 0.0 3.0974064377477742e+01 1.6513099283261734e+01 3.7790022911066586e+01 +5473 2 0.0 3.3804890568692976e+01 1.6292083662497667e+01 3.8517844744499811e+01 +3252 1 0.0 3.0662458996307162e+01 1.5680116298491726e+01 3.8173415224276894e+01 +3251 1 0.0 3.0605579898236098e+01 1.7183384865018805e+01 3.8383477969127711e+01 +2610 1 0.0 3.0508946654236617e+01 1.9367804577569679e+01 3.8425475112149144e+01 +3545 1 0.0 3.1234631980230144e+01 1.7091743420829065e+01 4.1527142744361669e+01 +7651 2 0.0 2.9624731709666683e+01 1.6100379129360913e+01 4.0692716336515716e+01 +7652 1 0.0 2.8931926949919621e+01 1.6524730908534963e+01 4.0073444427100384e+01 +7653 1 0.0 2.9103179556534027e+01 1.6249814370817653e+01 4.1512027823081795e+01 +3546 1 0.0 3.1422918078897634e+01 1.8603749916241533e+01 4.1217196888541039e+01 +3544 2 0.0 3.1658376029089109e+01 1.7887454030504202e+01 4.1831617752362078e+01 +2197 2 0.0 2.8188164025680763e+01 1.6717158272886962e+01 4.2876432197668834e+01 +2199 1 0.0 2.8569362000999181e+01 1.7649431363364346e+01 4.2904777438155747e+01 +5229 1 0.0 3.0755703526760495e+01 1.6811115062555089e+01 4.3770745628239098e+01 +2608 2 0.0 3.0993727313307335e+01 1.9128555047050096e+01 3.9261646631320005e+01 +5228 1 0.0 3.2118147266319532e+01 1.6065327277730184e+01 4.3845510530215904e+01 +5037 1 0.0 3.2180514687884020e+01 1.8854868857247986e+01 4.3449393932262240e+01 +5227 2 0.0 3.1122298012380707e+01 1.6025759833658316e+01 4.4117495366539757e+01 +7603 2 0.0 3.0867711815130093e+01 1.9531464672110531e+01 3.6243285279912389e+00 +7604 1 0.0 3.1330645198075029e+01 1.9439063344206094e+01 4.4595288535647528e+00 +3726 1 0.0 3.1723120037610421e+01 2.3163944089329046e+01 1.2899357228921864e+00 +758 1 0.0 3.0804214543336744e+01 2.0884717022476792e+01 1.9281466874118758e+00 +759 1 0.0 3.1425836257367234e+01 2.1014134275257913e+01 5.4710980757890193e-01 +757 2 0.0 3.0761665853908614e+01 2.1456803516922040e+01 1.1134954466328251e+00 +2343 1 0.0 2.9194385280302246e+01 1.9492456916720649e+01 -1.3623779862120619e-01 +2856 1 0.0 2.8749134058777681e+01 2.1027067347747195e+01 9.3674331977783378e+00 +2855 1 0.0 2.9664011446972690e+01 2.1449782665706827e+01 1.0652204016218134e+01 +4144 2 0.0 3.3726121825655277e+01 2.1186615769344101e+01 6.0420756131801898e+00 +1203 1 0.0 3.3644852399119316e+01 2.2028396625871917e+01 9.8764528805342220e+00 +2854 2 0.0 2.9111875087954051e+01 2.0775517580829117e+01 1.0213567959904191e+01 +3305 1 0.0 3.2935986843212966e+01 2.2885709136826954e+01 5.9520382708100108e+00 +3905 1 0.0 3.0518872334736372e+01 2.0545285335657415e+01 1.4629813995128547e+01 +4341 1 0.0 3.2518924160495899e+01 2.0555995172193221e+01 1.1799909675201594e+01 +355 2 0.0 3.1645056141038989e+01 2.0523038165343110e+01 1.5953881554700050e+01 +4340 1 0.0 3.2619734359761487e+01 2.2052727972387970e+01 1.2277128342901912e+01 +356 1 0.0 3.2610424715363422e+01 2.0444523356159742e+01 1.5815808479615090e+01 +3906 1 0.0 3.0488187977121061e+01 2.0005581723624680e+01 1.3164606433158804e+01 +3904 2 0.0 3.0075571813396152e+01 2.0634996147550197e+01 1.3763104179967666e+01 +5007 1 0.0 3.0754054763053666e+01 2.2191383212546043e+01 1.3222452571833085e+01 +4339 2 0.0 3.3055744335275278e+01 2.1419253452273029e+01 1.1679873392508412e+01 +5005 2 0.0 3.1266437783064994e+01 2.3017737195151714e+01 1.3001985162569252e+01 +73 2 0.0 2.8802804081678588e+01 1.9679774985327683e+01 2.0561075895276197e+01 +5367 1 0.0 3.0292270841964225e+01 2.2554544169164025e+01 2.1618012290446554e+01 +357 1 0.0 3.1398307315246150e+01 1.9745814601253201e+01 1.6510618219513979e+01 +5366 1 0.0 2.9507468543633397e+01 2.1251346092611545e+01 2.1848661362287146e+01 +4542 1 0.0 3.3745053506896973e+01 2.1662652882632020e+01 2.5501956915701008e+01 +5705 1 0.0 3.2875616238393640e+01 2.2804305088130572e+01 2.3514051698902623e+01 +5704 2 0.0 3.3783620345298488e+01 2.2452054978204409e+01 2.3491780255306978e+01 +1329 1 0.0 3.0812321067711579e+01 2.2747744118403702e+01 2.7068999007036560e+01 +6654 1 0.0 2.8195731576285546e+01 2.2593056629025309e+01 2.4558798607665157e+01 +5365 2 0.0 2.9962990029675606e+01 2.1933606182981809e+01 2.2398170671547806e+01 +6653 1 0.0 2.9342372740359799e+01 2.2919554585785001e+01 2.3687269948231215e+01 +1802 1 0.0 3.0558945954581652e+01 2.0120203640629192e+01 2.4168377415619908e+01 +1803 1 0.0 2.9145853500511489e+01 1.9668402868255395e+01 2.4281918030534197e+01 +6652 2 0.0 2.8845163426915587e+01 2.3262320884178411e+01 2.4398830085712667e+01 +576 1 0.0 3.1632413586412230e+01 2.0359635581071814e+01 3.1278876736145673e+01 +5790 1 0.0 3.3063739118323952e+01 2.2566066799720350e+01 3.2237332951990467e+01 +6795 1 0.0 2.9810802052073441e+01 2.0946396187029137e+01 2.8240433526004086e+01 +6793 2 0.0 2.8964535661969062e+01 2.0507874327228137e+01 2.8591928034940274e+01 +574 2 0.0 3.2220994133869674e+01 2.0768767215197858e+01 3.2003838152610840e+01 +5728 2 0.0 2.8513665699173732e+01 2.0207490923138408e+01 3.2468867155970784e+01 +5796 1 0.0 2.9896425363113991e+01 2.3231821190951194e+01 3.2048124383375594e+01 +5795 1 0.0 2.8861952536459825e+01 2.2127866663989618e+01 3.1608542597667459e+01 +5794 2 0.0 2.9668722571942112e+01 2.2645339257851038e+01 3.1336942263697239e+01 +6794 1 0.0 2.9421507953567996e+01 1.9815780555226581e+01 2.9071096433879489e+01 +575 1 0.0 3.3088040046440732e+01 2.0349770867358743e+01 3.1773725214179546e+01 +5729 1 0.0 2.9132365830163259e+01 1.9486923685860479e+01 3.2709823763728025e+01 +1328 1 0.0 3.2034125080870204e+01 2.1941594423781801e+01 2.7842963054040894e+01 +1327 2 0.0 3.1090452637423844e+01 2.1961715778228594e+01 2.7612225987301603e+01 +721 2 0.0 3.2464406064353625e+01 2.0854170451204315e+01 3.5007354620576962e+01 +1332 1 0.0 2.8734969977430946e+01 2.2320122719826163e+01 3.4750705592962845e+01 +925 2 0.0 3.3787811475184526e+01 2.0372765458182066e+01 3.8748816238636508e+01 +2517 1 0.0 2.9521771564354534e+01 2.0612993555938385e+01 3.6595197794414659e+01 +722 1 0.0 3.2285141456081220e+01 2.0625309053862473e+01 3.4077947703641215e+01 +8519 1 0.0 3.1584370523131309e+01 2.2388395076868573e+01 3.5693029121213030e+01 +723 1 0.0 3.3207210301323869e+01 2.0269961810636353e+01 3.5193053948279143e+01 +2516 1 0.0 3.0772583936546397e+01 1.9685976533126141e+01 3.6364567738382220e+01 +2515 2 0.0 3.0068749597109395e+01 1.9902022554885381e+01 3.6996945847662630e+01 +8518 2 0.0 3.1332411704475170e+01 2.3232274758740427e+01 3.6171813076164327e+01 +7834 2 0.0 2.9238097985985917e+01 2.3104041925302006e+01 3.8243423256384702e+01 +1331 1 0.0 2.8223471617610414e+01 2.0996464856961328e+01 3.4399566175160771e+01 +8520 1 0.0 3.0624849649083945e+01 2.3027301213521604e+01 3.6793705782991651e+01 +3962 1 0.0 3.3109065116074639e+01 2.2868211760011654e+01 4.3075832618288743e+01 +3961 2 0.0 3.2276881335925708e+01 2.2479551778006197e+01 4.2808572254100213e+01 +5035 2 0.0 3.2372945797518774e+01 1.9610008931409137e+01 4.3994047758422852e+01 +3963 1 0.0 3.2377370673949265e+01 2.1515625092852257e+01 4.3176720129357790e+01 +2582 1 0.0 3.3232380203745258e+01 2.2746994398302405e+01 4.1148957992726622e+01 +1641 1 0.0 2.9690188216690078e+01 1.9962210689498040e+01 4.0363286726700863e+01 +926 1 0.0 3.3532727191765247e+01 2.1242257743155328e+01 3.9029124245797277e+01 +2609 1 0.0 3.1900708291907982e+01 1.9421721717780809e+01 3.9043151343034964e+01 +1639 2 0.0 2.8910186508891190e+01 2.0560207400750141e+01 4.0429623989016008e+01 +1640 1 0.0 2.9098745670544542e+01 2.1175738768744282e+01 4.1138565902918188e+01 +2341 2 0.0 2.8421699859476366e+01 1.9506578047063485e+01 4.3951614544248500e+01 +7836 1 0.0 2.9353239943066473e+01 2.2299352078719657e+01 3.8835490516180855e+01 +3724 2 0.0 3.1746213552140290e+01 2.4106672775675598e+01 1.4411386827419985e+00 +3725 1 0.0 3.1837848357660853e+01 2.4619382926441620e+01 5.8937727163951126e-01 +224 1 0.0 3.2954125221593529e+01 2.4398384893845073e+01 4.1808440074222766e+00 +55 2 0.0 2.8455189325415262e+01 2.5949342153983949e+01 -1.4895649672516831e-02 +2174 1 0.0 3.0654084779194605e+01 2.6374433853433327e+01 2.2023570270777806e+00 +3473 1 0.0 2.9575867794055561e+01 2.3916561928870884e+01 1.8413489006609161e+00 +8469 1 0.0 2.8728167799288393e+01 2.4787352919773738e+01 4.1390424532883623e+00 +3474 1 0.0 2.8164822287887105e+01 2.3698167089766955e+01 2.4235993280895070e+00 +223 2 0.0 3.3484330953192433e+01 2.4799046336937060e+01 3.4350141361830717e+00 +3472 2 0.0 2.8832013853107714e+01 2.4326926005415146e+01 2.3446206988476312e+00 +2173 2 0.0 3.0917901546937973e+01 2.7204590128780502e+01 2.5848137002094043e+00 +225 1 0.0 3.2858602527649367e+01 2.4655336831034127e+01 2.7179535159370509e+00 +8467 2 0.0 2.8563642928071776e+01 2.5271299998381231e+01 4.9648653159900666e+00 +2194 2 0.0 3.3815422304293129e+01 2.7048982644660271e+01 5.0860037853496278e+00 +57 1 0.0 2.8233545454350839e+01 2.5432675089903455e+01 8.2801283113218993e-01 +5748 1 0.0 3.2431139501544358e+01 2.6927471877941521e+01 -2.2194096880255809e-02 +5932 2 0.0 3.2061478238942854e+01 2.4974247993035270e+01 8.6276060089041060e+00 +5933 1 0.0 3.1176762622628054e+01 2.4677400155651441e+01 8.5157645324213842e+00 +3304 2 0.0 3.2432795527662641e+01 2.3696230201755760e+01 5.9127372253779908e+00 +397 2 0.0 2.9075061235819661e+01 2.4286636152297696e+01 7.7398185723833972e+00 +399 1 0.0 2.8727606825993355e+01 2.5161127676027540e+01 7.9748859545516186e+00 +5934 1 0.0 3.2148111648813362e+01 2.5130116803693220e+01 9.5553870972958208e+00 +7687 2 0.0 3.3354904262123476e+01 2.6000184390661616e+01 1.0698065998406816e+01 +398 1 0.0 2.8460742181564918e+01 2.3648397785624759e+01 8.0914203969515803e+00 +8468 1 0.0 2.8931094913834663e+01 2.4693695616419532e+01 5.6331196603669893e+00 +3306 1 0.0 3.2744304180609454e+01 2.4148011093563429e+01 6.7465411488814988e+00 +1202 1 0.0 3.3304632243245734e+01 2.3407043812546931e+01 9.1394702474989398e+00 +4029 1 0.0 3.1162377647600508e+01 2.3613780296398239e+01 1.4946916722383973e+01 +3141 1 0.0 3.1947187345485133e+01 2.5586201819576054e+01 1.3658263916118482e+01 +4027 2 0.0 3.1018054248419070e+01 2.4419762700412782e+01 1.5506030605666908e+01 +4028 1 0.0 3.0056322397079498e+01 2.4513031193254655e+01 1.5442013804010699e+01 +6634 2 0.0 2.9552075830603272e+01 2.4834568764264343e+01 1.1966083189113684e+01 +5006 1 0.0 3.0623213611860798e+01 2.3585518283570881e+01 1.2384391726756391e+01 +7689 1 0.0 3.2902811682656960e+01 2.5953794418593386e+01 1.1630853929697961e+01 +6635 1 0.0 2.9714884712581192e+01 2.5788296681981038e+01 1.2087105803257611e+01 +6636 1 0.0 2.8713320749726542e+01 2.4596226501401738e+01 1.2324624364117662e+01 +3139 2 0.0 3.2435450200062071e+01 2.6281337617003043e+01 1.3240414710594512e+01 +3140 1 0.0 3.3049165842602910e+01 2.6487715965646228e+01 1.4029507112549235e+01 +5778 1 0.0 3.1255177884950509e+01 2.4531608904705568e+01 2.1118285179800608e+01 +5777 1 0.0 3.1317488701961679e+01 2.3996677452411788e+01 1.9691686419421924e+01 +3778 2 0.0 2.8616715842681526e+01 2.5005362982903254e+01 1.8488432491083284e+01 +2332 2 0.0 3.1830311864321530e+01 2.4622170848584009e+01 1.8131382947618178e+01 +2333 1 0.0 3.1568213776966484e+01 2.4152212024530424e+01 1.7370415225447775e+01 +2334 1 0.0 3.1743367167869899e+01 2.5581003642629796e+01 1.7821020677609521e+01 +3779 1 0.0 2.9564885448130113e+01 2.4763752440058571e+01 1.8422464790100115e+01 +5776 2 0.0 3.1299262369155784e+01 2.3701604709068111e+01 2.0629746528207285e+01 +4266 1 0.0 3.2848596194139965e+01 2.6611134992098361e+01 2.0306410479953996e+01 +3780 1 0.0 2.8430417247927341e+01 2.5236242652309681e+01 1.9407897808896259e+01 +6572 1 0.0 3.3396916685481322e+01 2.3379830144415340e+01 2.0431687759909384e+01 +8278 2 0.0 3.3739710441587832e+01 2.6812947454720184e+01 2.4145303788075662e+01 +1380 1 0.0 2.9480683130426790e+01 2.4449433181738659e+01 2.5906372979731032e+01 +6359 1 0.0 2.8944740820144236e+01 2.4934492304227305e+01 2.2886904742465298e+01 +8280 1 0.0 3.3079153209285103e+01 2.6100403468932974e+01 2.4331362615293234e+01 +2715 1 0.0 3.1335002388993566e+01 2.4828443894723698e+01 2.5095315049620087e+01 +1378 2 0.0 3.0219156951213080e+01 2.4659391263312347e+01 2.6516338517747098e+01 +1379 1 0.0 3.0206040232111462e+01 2.5614266121581259e+01 2.6738488389259601e+01 +2714 1 0.0 3.1127256487575170e+01 2.5079997370310899e+01 2.3577681396951633e+01 +6358 2 0.0 2.9521860662085341e+01 2.5291036145375763e+01 2.2185201142071158e+01 +2713 2 0.0 3.1869055941723751e+01 2.4850405560981070e+01 2.4243668752906959e+01 +6360 1 0.0 2.9131412980159979e+01 2.6135743640788743e+01 2.2016835081576634e+01 +1574 1 0.0 3.0981193957698739e+01 2.5254483049242804e+01 3.0285849398029608e+01 +1724 1 0.0 3.2449647690888860e+01 2.6526734461045489e+01 2.9432428017212590e+01 +1573 2 0.0 3.1864008182901344e+01 2.5464323071993494e+01 3.0754184601043946e+01 +1723 2 0.0 3.2818922220015700e+01 2.6988046789506647e+01 2.8624261202086029e+01 +1575 1 0.0 3.1611398369821849e+01 2.6085464532974793e+01 3.1511450867401834e+01 +5789 1 0.0 3.2949607446066558e+01 2.4100496319508334e+01 3.2172876091532061e+01 +5788 2 0.0 3.3464369482449541e+01 2.3371044409485020e+01 3.2546111515981622e+01 +5050 2 0.0 2.9520676288049341e+01 2.4580232628539807e+01 2.9642681889233941e+01 +5051 1 0.0 2.9596036325496026e+01 2.4257207444807083e+01 2.8727443663507330e+01 +5052 1 0.0 2.9657004498209400e+01 2.3713460506682583e+01 3.0139662062085659e+01 +5436 1 0.0 3.3569433699856766e+01 2.5633667182730626e+01 3.5601064675685166e+01 +1866 1 0.0 3.0167710933220278e+01 2.4019483337402047e+01 3.4731915634460321e+01 +1865 1 0.0 2.9028513501576420e+01 2.4964491595047907e+01 3.4103838291887286e+01 +5434 2 0.0 3.3508887366931226e+01 2.5190470765636835e+01 3.6499942339674462e+01 +1864 2 0.0 2.9401904917874671e+01 2.4025780095323118e+01 3.4115888457272064e+01 +5107 2 0.0 2.9261337851824710e+01 2.6788406325328424e+01 3.4225963622466892e+01 +5435 1 0.0 3.2774514375611759e+01 2.4579001929762764e+01 3.6319798558806397e+01 +5109 1 0.0 3.0091998915896092e+01 2.7138742578159295e+01 3.3758465672073982e+01 +6789 1 0.0 3.2280335847880380e+01 2.7118728387563802e+01 3.3523754577542391e+01 +7417 2 0.0 3.3732990183867003e+01 2.6531276676681532e+01 3.4062899356187643e+01 +920 1 0.0 2.8193500809713164e+01 2.6957136509256024e+01 3.7703998946073725e+01 +5108 1 0.0 2.9007090144777514e+01 2.7262249474993254e+01 3.5027360480073156e+01 +1044 1 0.0 2.9360973444914759e+01 2.5789331591155438e+01 4.0219870795627955e+01 +3674 1 0.0 3.1978737991518251e+01 2.6086381228140112e+01 4.0246781424132607e+01 +1043 1 0.0 2.9245150871229693e+01 2.4683888281374287e+01 4.1378036338764730e+01 +1042 2 0.0 2.8765765767575214e+01 2.5060617480479742e+01 4.0515946595350925e+01 +3673 2 0.0 3.2506084470666060e+01 2.5230794464741365e+01 3.9940203260888822e+01 +5119 2 0.0 2.9750101966490959e+01 2.4278963244740460e+01 4.2952667903996257e+01 +2583 1 0.0 3.3548958203224061e+01 2.3790890710339859e+01 4.0227298990413786e+01 +3675 1 0.0 3.2604040127677990e+01 2.5460665262836773e+01 3.8939851607345474e+01 +7835 1 0.0 2.9355973544986455e+01 2.3859923442700762e+01 3.8926796158383965e+01 +5120 1 0.0 3.0654547107760511e+01 2.3955919635869591e+01 4.3012655727089083e+01 +5746 2 0.0 3.2354357330980150e+01 2.6274089832959149e+01 4.3977318846355047e+01 +5121 1 0.0 2.9210171246399710e+01 2.3478838756499844e+01 4.3167608609523626e+01 +56 1 0.0 2.9170371792322314e+01 2.5439060509749407e+01 4.4199131023590283e+01 +5747 1 0.0 3.3291358237046389e+01 2.6087936009780535e+01 4.3837901680298131e+01 +657 1 0.0 2.9238667534367885e+01 2.9042481514883995e+01 1.8916063743601201e+00 +2832 1 0.0 2.8293661225930290e+01 2.8249332087504467e+01 4.1756022210240280e+00 +655 2 0.0 2.9065500143064448e+01 2.9986906610176341e+01 1.7711690505887989e+00 +656 1 0.0 2.9460402365532264e+01 3.0330907599686963e+01 9.2418283144096280e-01 +7361 1 0.0 3.2638949167069434e+01 2.8114143498220074e+01 2.4764908763681310e+00 +2175 1 0.0 3.0263680100354634e+01 2.7456003182611258e+01 3.2500688077263615e+00 +7360 2 0.0 3.3460774192349817e+01 2.8570371572504804e+01 2.1768936348040926e+00 +7511 1 0.0 3.0020260765792603e+01 3.1128904134236254e+01 4.7689506447986130e+00 +7512 1 0.0 2.9533742612910871e+01 3.0853408452409091e+01 3.1913500929657843e+00 +2830 2 0.0 2.9235398585154105e+01 2.8137686150639059e+01 4.4801983133432497e+00 +7203 1 0.0 3.3475631271591567e+01 3.0253586956597971e+01 1.6829491350012979e+00 +7201 2 0.0 3.3696196666793263e+01 3.1181841024005625e+01 1.4267296460998495e+00 +2831 1 0.0 2.9245820098027124e+01 2.7316960046104974e+01 4.9743410890463577e+00 +2957 1 0.0 3.2464143928078848e+01 2.8864045940877180e+01 7.7156070269390113e+00 +5462 1 0.0 2.9290302056189706e+01 2.9578317992677558e+01 5.7759727122122229e+00 +7347 1 0.0 2.9544625359543911e+01 3.0459374641984287e+01 1.0455681152013817e+01 +2956 2 0.0 3.2026742858088760e+01 2.8970061841059479e+01 6.8283267595086841e+00 +2958 1 0.0 3.2359499242929139e+01 2.8280929838030541e+01 6.2385961208770455e+00 +5912 1 0.0 2.9764756353286788e+01 2.7578721831541113e+01 8.1070453514074572e+00 +6619 2 0.0 3.2570560002259114e+01 2.8508678363571473e+01 9.4834011644542855e+00 +5461 2 0.0 2.9640244055438163e+01 3.0409572765192632e+01 6.1834058587729164e+00 +7345 2 0.0 2.9911811535857900e+01 2.9508619339411055e+01 1.0364760390245960e+01 +6621 1 0.0 3.1897716751155741e+01 2.9012989122132577e+01 9.9455867408425132e+00 +5463 1 0.0 3.0539555281190843e+01 3.0045316615167923e+01 6.4547465289847441e+00 +6620 1 0.0 3.2560325540334588e+01 2.7616126065790947e+01 9.7887588907620220e+00 +3404 1 0.0 3.2978275243040230e+01 3.0692696227914535e+01 6.4517948589900422e+00 +5913 1 0.0 2.9270551304367107e+01 2.8431112592066160e+01 9.2336402301915683e+00 +5911 2 0.0 2.8979134956048533e+01 2.7769503335166284e+01 8.5668746143450925e+00 +6901 2 0.0 3.0265078726756737e+01 2.7651334735924863e+01 1.2513352029063112e+01 +6903 1 0.0 3.1134249226118332e+01 2.7554516459133346e+01 1.2859733642027807e+01 +6902 1 0.0 2.9752596020152343e+01 2.7792555275732902e+01 1.3331006026855176e+01 +7346 1 0.0 2.9922196818489979e+01 2.9141613639422740e+01 1.1303008295064215e+01 +8296 2 0.0 3.3033142100385682e+01 3.1112154788827620e+01 1.3267437562894742e+01 +4742 1 0.0 2.9006798850304929e+01 2.8738880667120792e+01 1.5288189781593369e+01 +8298 1 0.0 3.3449090041933346e+01 3.0379579747525558e+01 1.2713334206288460e+01 +4741 2 0.0 2.9574735021226662e+01 2.7887413961921336e+01 1.5394371000541549e+01 +2069 1 0.0 2.8546076988648359e+01 3.0720834458083797e+01 1.4529175112896102e+01 +4743 1 0.0 2.8985455336422646e+01 2.7331687685753561e+01 1.5983119495942368e+01 +1148 1 0.0 3.2059998064525978e+01 3.1113243271999909e+01 1.6308987985384846e+01 +5339 1 0.0 3.2626863872607707e+01 2.7437078270704365e+01 1.6399129188648413e+01 +4265 1 0.0 3.2428316015760402e+01 2.7508885952244960e+01 1.9050493494482836e+01 +7184 1 0.0 3.2031110106864674e+01 2.8840676720849032e+01 2.0934499200198648e+01 +7183 2 0.0 3.1677329914494400e+01 2.9386939284384312e+01 2.1729461898412669e+01 +5338 2 0.0 3.1945978423981913e+01 2.7379452033783217e+01 1.7046393106529731e+01 +5340 1 0.0 3.1080438372739117e+01 2.7595875163368213e+01 1.6667022855177805e+01 +7185 1 0.0 3.1887044694359354e+01 3.0298046168842671e+01 2.1360047506972947e+01 +4264 2 0.0 3.2255188626065369e+01 2.7379091329590164e+01 1.9976857144946504e+01 +1929 1 0.0 3.3588153551219811e+01 2.9626604051763596e+01 1.7369169246621766e+01 +5910 1 0.0 2.8224577290819461e+01 2.8890965831104438e+01 2.0546099442111430e+01 +3851 1 0.0 3.0042486392889749e+01 2.8365534389791527e+01 2.1958139449961262e+01 +1862 1 0.0 3.1940043801884443e+01 2.9334890942334436e+01 2.3495092849087463e+01 +1861 2 0.0 3.2267129234552570e+01 2.9267144914584140e+01 2.4489294702450273e+01 +1453 2 0.0 3.0339286428470349e+01 2.7306577694577594e+01 2.7148416635866681e+01 +1863 1 0.0 3.2795255805551726e+01 3.0054481904868791e+01 2.4659128705991328e+01 +4268 1 0.0 2.9247859981759643e+01 2.7923258491484923e+01 2.5647136779296694e+01 +8279 1 0.0 3.3261506803407556e+01 2.7694632752542212e+01 2.4339627669506033e+01 +5082 1 0.0 3.0236749513105657e+01 3.1044156385959514e+01 2.4737973002624958e+01 +3852 1 0.0 2.9068555493097179e+01 2.8119872401752680e+01 2.3118362689527835e+01 +3850 2 0.0 2.9155396547583866e+01 2.8075593889155112e+01 2.2166598870045625e+01 +4267 2 0.0 2.8468976972663761e+01 2.7970303833898551e+01 2.4956799623516272e+01 +3443 1 0.0 3.3462851082351293e+01 2.9971337023112145e+01 2.7428551827914202e+01 +1454 1 0.0 3.1300693259045499e+01 2.7376672301440902e+01 2.7353780153218658e+01 +7910 1 0.0 3.1489389930818621e+01 2.9994549033943841e+01 2.8830900009753591e+01 +7909 2 0.0 3.2456236823757337e+01 3.0024891044648207e+01 2.9033179088928478e+01 +6753 1 0.0 2.8677150466105253e+01 2.8515947231487491e+01 3.0045623319220621e+01 +7911 1 0.0 3.2645598039194070e+01 3.1038997424746846e+01 2.9159975529619331e+01 +7281 1 0.0 2.8486105484314592e+01 2.8151007520427893e+01 3.2341813690422882e+01 +6752 1 0.0 2.8983798378433544e+01 2.9639636064014340e+01 2.9021197286485648e+01 +6751 2 0.0 2.8809666561373358e+01 2.8633162770660547e+01 2.9046764301106350e+01 +1630 2 0.0 3.2085350503194746e+01 2.9700683643464604e+01 3.1891042118451647e+01 +1725 1 0.0 3.3238132086927138e+01 2.7750374191195537e+01 2.8995906143930348e+01 +6788 1 0.0 3.1635915483888365e+01 2.8264529309779721e+01 3.2598879599163951e+01 +7279 2 0.0 2.8679382573230562e+01 2.8986146001421350e+01 3.1808917032945818e+01 +1632 1 0.0 3.2371813305237403e+01 2.9729839982139030e+01 3.0950403122540799e+01 +1631 1 0.0 3.2963060991682475e+01 2.9789267562538253e+01 3.2406070902329532e+01 +7280 1 0.0 2.9485696982445489e+01 2.9292096719828024e+01 3.2318109018365732e+01 +1455 1 0.0 2.9875327109640857e+01 2.7892181929410640e+01 2.7818146422749589e+01 +6787 2 0.0 3.1440510633378178e+01 2.7401335774350187e+01 3.3048246862499639e+01 +5010 1 0.0 3.3636076213876862e+01 3.0804694980401969e+01 3.8477701726205339e+01 +4564 2 0.0 3.1227712139364638e+01 2.8773378120122132e+01 3.6409136801832929e+01 +4566 1 0.0 3.0815905092222511e+01 2.8347621755680940e+01 3.7245046799365937e+01 +6985 2 0.0 2.9992411222110665e+01 3.0836041117349009e+01 3.4764210301420277e+01 +4565 1 0.0 3.1506862037849672e+01 2.7983111522371171e+01 3.5946578761806720e+01 +389 1 0.0 3.3143032245099171e+01 2.9235697748450644e+01 3.6900515792245002e+01 +6987 1 0.0 3.0710105303627419e+01 3.0307107774897268e+01 3.5269617206045012e+01 +8233 2 0.0 2.9897503803425550e+01 2.7929789068136074e+01 3.8736839214428514e+01 +5309 1 0.0 3.3687564380347830e+01 2.9623899184236951e+01 4.2343030937563427e+01 +556 2 0.0 3.1227958013539865e+01 2.7608375760611398e+01 4.1362810574725088e+01 +557 1 0.0 3.1795461249564546e+01 2.8389714594975519e+01 4.1526503575879673e+01 +5343 1 0.0 3.2470140120424979e+01 3.1211560237025079e+01 4.3162615565420808e+01 +8235 1 0.0 3.0483800443220915e+01 2.8124188788470967e+01 3.9483367741934188e+01 +7792 2 0.0 2.8825156726465021e+01 2.8273504910390983e+01 4.3348142767703152e+01 +5308 2 0.0 3.2943375273926534e+01 3.0112934194518676e+01 4.1979195020518731e+01 +2171 1 0.0 2.9508697867107237e+01 2.9943408713022013e+01 4.3469275263776112e+01 +7793 1 0.0 2.8766630245110981e+01 2.7472482572651593e+01 4.3882778316073342e+01 +2170 2 0.0 2.9498214995829329e+01 3.0766566259986828e+01 4.3954848909992478e+01 +5310 1 0.0 3.3116581959538721e+01 3.0561075684204443e+01 4.1098729781086178e+01 +2172 1 0.0 3.0383044959525911e+01 3.1150798272393668e+01 4.3946446608458757e+01 +558 1 0.0 3.1053022512068193e+01 2.7321783135101498e+01 4.2261368023622921e+01 +8234 1 0.0 2.9328987201004757e+01 2.8670290502612161e+01 3.8839260959407483e+01 +1763 1 0.0 2.8965039494416601e+01 3.2852380649689465e+01 3.6900306536942917e+00 +1764 1 0.0 2.8484843675564537e+01 3.3967914667249168e+01 4.8231809251878364e+00 +1115 1 0.0 3.1643100307358505e+01 3.4867492403509132e+01 1.8891122408058982e+00 +6371 1 0.0 3.3545082431048669e+01 3.4506448199524783e+01 5.0481310641011481e+00 +5298 1 0.0 3.1208761276540613e+01 3.2578948763541547e+01 3.1053790057182127e+00 +5297 1 0.0 3.2459707404022332e+01 3.2248071235528933e+01 2.2742882856849831e+00 +5296 2 0.0 3.1916628621725096e+01 3.3033620987301340e+01 2.6472138826616392e+00 +6372 1 0.0 3.3045572818973824e+01 3.3586865487763951e+01 3.8308169913737382e+00 +7510 2 0.0 2.9976707180817566e+01 3.1553272433536346e+01 3.8026162767038514e+00 +6370 2 0.0 3.3805236538411940e+01 3.3742383597097252e+01 4.5151082448665560e+00 +1762 2 0.0 2.8469642300530278e+01 3.3713189951787342e+01 3.9060664798536591e+00 +719 1 0.0 2.8382770990917269e+01 3.4536831270740940e+01 2.2480277972024996e+00 +720 1 0.0 2.8204396645027579e+01 3.3939214319792654e+01 8.7732169685951500e-01 +5342 1 0.0 3.2563827468619941e+01 3.1750949746757271e+01 9.1572015576795174e-03 +718 2 0.0 2.8216441833392320e+01 3.4780951986732553e+01 1.3312102899911906e+00 +3388 2 0.0 3.1451455851629920e+01 3.2541633695311909e+01 8.3686655288203635e+00 +3390 1 0.0 3.0668463286677198e+01 3.2129560211179026e+01 7.8915893690465566e+00 +3389 1 0.0 3.2244711381230289e+01 3.2391355137272683e+01 7.8149434834893032e+00 +5662 2 0.0 2.8576181080850922e+01 3.2106735106240137e+01 1.0200087318464890e+01 +18 1 0.0 2.9107255479052125e+01 3.4102531830794121e+01 9.2916820660948503e+00 +16 2 0.0 2.9695486030742263e+01 3.4690615119714792e+01 8.7552374723788198e+00 +17 1 0.0 3.0565872184235563e+01 3.4236477039956618e+01 8.7549411171614757e+00 +7461 1 0.0 3.1818781760546699e+01 3.2486986008725800e+01 1.0395024990521387e+01 +3403 2 0.0 3.3397135257758720e+01 3.1556040730075594e+01 6.5175091403535577e+00 +3405 1 0.0 3.3655346408000312e+01 3.1982678194289498e+01 5.6490130851499361e+00 +3783 1 0.0 2.8233222133804993e+01 3.1343964222650627e+01 6.9714240946744388e+00 +2070 1 0.0 2.8435060073998009e+01 3.1813601163123295e+01 1.5586963689302761e+01 +6941 1 0.0 2.9362595506955536e+01 3.3037554577233585e+01 1.3695821353059813e+01 +2068 2 0.0 2.8935925581831217e+01 3.1577380110799808e+01 1.4767571125555557e+01 +5664 1 0.0 2.9018693398615625e+01 3.2215019152319776e+01 1.1067710876416170e+01 +1147 2 0.0 3.1705929160723656e+01 3.1981168637591288e+01 1.6246649626392905e+01 +4100 1 0.0 3.2308236156709853e+01 3.4531276360046661e+01 1.1270783104194116e+01 +1149 1 0.0 3.0991655343884212e+01 3.1888808599061662e+01 1.5657453959911715e+01 +7459 2 0.0 3.1486763497705471e+01 3.2764008218419420e+01 1.1304380103799282e+01 +7460 1 0.0 3.1938612802159064e+01 3.2147049079383130e+01 1.1938383584197990e+01 +6942 1 0.0 3.0482732092317040e+01 3.3611199904979166e+01 1.2768359306128225e+01 +2922 1 0.0 3.2981402667071904e+01 3.3531414366786656e+01 1.6113906806770970e+01 +6940 2 0.0 2.9624226268733729e+01 3.3844197671436021e+01 1.3173283626930838e+01 +7311 1 0.0 3.1970383578200902e+01 3.4820728929347418e+01 1.9008127296378809e+01 +5563 2 0.0 2.8326094936144191e+01 3.2337096818801477e+01 1.9427801875004292e+01 +3100 2 0.0 3.2748333336212283e+01 3.1879479360190899e+01 2.1000209117042015e+01 +7445 1 0.0 3.0257924104346003e+01 3.2681757476286322e+01 1.9162451570537883e+01 +7444 2 0.0 3.1146764235107231e+01 3.2960371070722836e+01 1.8861193104023990e+01 +7446 1 0.0 3.1238961622212081e+01 3.2525510245533503e+01 1.7934640157774719e+01 +3102 1 0.0 3.2477640199139515e+01 3.2408457119995070e+01 2.1796083415810973e+01 +3101 1 0.0 3.2262160098393622e+01 3.2254783388316000e+01 2.0263469573560993e+01 +5564 1 0.0 2.8269307266631078e+01 3.1372838385427468e+01 1.9555280539294984e+01 +1855 2 0.0 3.1794491891593893e+01 3.3105944119466429e+01 2.3361253472891875e+01 +3733 2 0.0 2.8680231023911734e+01 3.3846539187025307e+01 2.6774044648704830e+01 +5080 2 0.0 2.9592769721767318e+01 3.1754354495083440e+01 2.4732521918502581e+01 +1857 1 0.0 3.2421425260323382e+01 3.2832321874087242e+01 2.4085871297108156e+01 +3735 1 0.0 2.8816099204047134e+01 3.3064460047234022e+01 2.6228028128435650e+01 +1856 1 0.0 3.0917471704619381e+01 3.2733801372138693e+01 2.3479180554678432e+01 +3734 1 0.0 2.9553425269007416e+01 3.3875824109253692e+01 2.7248854779776615e+01 +2385 1 0.0 3.2075712016841727e+01 3.2621745395494827e+01 2.7222099285026466e+01 +5081 1 0.0 2.8805430965686501e+01 3.1373691970333166e+01 2.4278510188061386e+01 +5257 2 0.0 3.3175126937553031e+01 3.2560748092425278e+01 2.5861208706969357e+01 +4347 1 0.0 2.8351422633510481e+01 3.4674901533723634e+01 2.4859010729149389e+01 +1746 1 0.0 3.1745037926911799e+01 3.4788443461392632e+01 2.2844772225898868e+01 +5258 1 0.0 3.3772540626025375e+01 3.1803169505031988e+01 2.5978008243937975e+01 +5259 1 0.0 3.3840053429548895e+01 3.3288798431657142e+01 2.5733465460304881e+01 +5947 2 0.0 2.9373208520492184e+01 3.3329096142592405e+01 3.1352001865916154e+01 +5948 1 0.0 2.8577514958712566e+01 3.3128948883390208e+01 3.1977525299928363e+01 +2891 1 0.0 2.9584193150896414e+01 3.1944507620692910e+01 2.8501138328746492e+01 +6314 1 0.0 3.0730912707623812e+01 3.2679977613523782e+01 3.2374925150495883e+01 +2383 2 0.0 3.1669093110756336e+01 3.2758083065519322e+01 2.8093969556548814e+01 +5949 1 0.0 2.9183010331917256e+01 3.2904295081394409e+01 3.0480710979214873e+01 +2890 2 0.0 2.8870038540515381e+01 3.1630165458938439e+01 2.9079808484046286e+01 +2823 1 0.0 3.3532309188849297e+01 3.2572629421969481e+01 3.0765511686235122e+01 +5510 1 0.0 3.0006070488519843e+01 3.4833655938479424e+01 3.0771692312414643e+01 +2384 1 0.0 3.1780256241375348e+01 3.3703853670020990e+01 2.8421885800200428e+01 +2821 2 0.0 3.3836361471515630e+01 3.2159968008986645e+01 2.9936674564957809e+01 +6313 2 0.0 3.1574261876305691e+01 3.2604326717403616e+01 3.2869970969948369e+01 +6315 1 0.0 3.1912412509133830e+01 3.1741477245640247e+01 3.2557819215017673e+01 +2241 1 0.0 3.1807924799341251e+01 3.4245443832533383e+01 3.4743133144590288e+01 +2123 1 0.0 3.3331049074630521e+01 3.2281420756174668e+01 3.4393483412874374e+01 +1559 1 0.0 3.1869932038082872e+01 3.3827515299877220e+01 3.7375067412308496e+01 +2122 2 0.0 3.3737540075062938e+01 3.1830884983216158e+01 3.5135990632153124e+01 +2240 1 0.0 3.0662494632758246e+01 3.5044787296544548e+01 3.5533557373535587e+01 +2239 2 0.0 3.1470067661733786e+01 3.4507627494072146e+01 3.5625243080068799e+01 +2813 1 0.0 2.8677307504022735e+01 3.4714750957479751e+01 3.4584674691518984e+01 +999 1 0.0 2.8821659160673185e+01 3.2095538427170219e+01 3.5008068094755387e+01 +1558 2 0.0 3.2195804782426414e+01 3.3560188900193197e+01 3.8304933097794915e+01 +6986 1 0.0 3.0587652333027236e+01 3.1506309334436345e+01 3.4431389447829403e+01 +997 2 0.0 2.8202284067777203e+01 3.2837429491639178e+01 3.4958147423943998e+01 +1560 1 0.0 3.1285112247715997e+01 3.3553416170105791e+01 3.8747550058687850e+01 +1445 1 0.0 3.2533686699432046e+01 3.4877653940752431e+01 4.0601581986418694e+01 +8320 2 0.0 3.0757132625709112e+01 3.4094138631880490e+01 4.2527429240500624e+01 +8322 1 0.0 3.1331725770055744e+01 3.3575040476861709e+01 4.3085298069325489e+01 +1446 1 0.0 3.3751908699003934e+01 3.4279987786899511e+01 4.0115583948494518e+01 +8321 1 0.0 3.0903168082746994e+01 3.4985912107061978e+01 4.2709749354930011e+01 +6897 1 0.0 2.9279651493371222e+01 3.3086909299137389e+01 3.9854832970313396e+01 +6895 2 0.0 2.9860654335256239e+01 3.3852860076280500e+01 3.9890249672310304e+01 +6896 1 0.0 3.0343518121151330e+01 3.3836329886757838e+01 4.0806048549951257e+01 +5341 2 0.0 3.2012077459505790e+01 3.1820743689299604e+01 4.3883673460049977e+01 +1444 2 0.0 3.3472781018415823e+01 3.4908820752839837e+01 4.0726989518152749e+01 +5009 1 0.0 3.2823387591003645e+01 3.1968658623978946e+01 3.8975414618700782e+01 +2829 1 0.0 2.8348541305677770e+01 3.5093378665769059e+01 3.9978630314701519e+01 +5008 2 0.0 3.3470992144922683e+01 3.1306599197402186e+01 3.9314492395547376e+01 +1116 1 0.0 3.0810379929023640e+01 3.6066490187340527e+01 1.1882182521670752e+00 +3699 1 0.0 3.0540086176133297e+01 3.6218814452567941e+01 3.2845099264296360e+00 +3698 1 0.0 3.0516018520850047e+01 3.7611393966444410e+01 4.1194413918305814e+00 +3697 2 0.0 2.9913908023936273e+01 3.6809490935675640e+01 3.8440863859672829e+00 +1114 2 0.0 3.1605644432730543e+01 3.5820164926990600e+01 1.7476008188461680e+00 +3569 1 0.0 2.8717593885716212e+01 3.8215323392977318e+01 2.7872151556243221e+00 +3568 2 0.0 2.8649506479117573e+01 3.8851641691702945e+01 2.0520235059518472e+00 +6924 1 0.0 3.3554647835020610e+01 3.6440784409839623e+01 1.7570433623294313e+00 +3570 1 0.0 2.9097532088149151e+01 3.8305103606711413e+01 1.3028760597316305e+00 +3715 2 0.0 2.9288296774149853e+01 3.6911925732317314e+01 2.0694251717802148e-03 +8353 2 0.0 3.1916566661958242e+01 3.8454393639015358e+01 4.8835000938729483e+00 +3716 1 0.0 2.8793403394052390e+01 3.6239006535654916e+01 3.9062025598594874e-01 +8354 1 0.0 3.2687684172591261e+01 3.9016571070737001e+01 4.6235119106775802e+00 +6869 1 0.0 3.3216482259770174e+01 3.6931101114624319e+01 5.4756447576982854e+00 +1789 2 0.0 3.1158661697815045e+01 3.8824912071027541e+01 7.7858437215776934e+00 +7955 1 0.0 3.0296978237802065e+01 3.7599632683815891e+01 1.0744667126077244e+01 +4585 2 0.0 2.9019766787762688e+01 3.7357484445554135e+01 9.0368139352514891e+00 +5131 2 0.0 3.2906000529015515e+01 3.6266903310392252e+01 8.4018323147222702e+00 +5133 1 0.0 3.1990619275543352e+01 3.6598839012751462e+01 8.4800821815628424e+00 +5132 1 0.0 3.3111097917044290e+01 3.5851856735403764e+01 9.2652814769024125e+00 +6870 1 0.0 3.3517962515515293e+01 3.6216903913691048e+01 6.7886115376770180e+00 +6868 2 0.0 3.3799244812042254e+01 3.6252510648914061e+01 5.8686133219221990e+00 +4586 1 0.0 2.9213147905343927e+01 3.6403172884354639e+01 9.1143524377511245e+00 +1791 1 0.0 3.0530354831669634e+01 3.8237921012243064e+01 8.2075385995696681e+00 +79 2 0.0 2.8820007587799399e+01 3.5611545996110927e+01 6.1638404982152393e+00 +80 1 0.0 2.9399610445249692e+01 3.6008141675281202e+01 5.3837980083257957e+00 +8355 1 0.0 3.1699818510236291e+01 3.8599321039812573e+01 5.8319768650086994e+00 +81 1 0.0 2.9327778321090598e+01 3.5593105388255339e+01 6.9997113354646636e+00 +3769 2 0.0 3.1499418408884466e+01 3.7826541976674669e+01 1.6264016366233314e+01 +7954 2 0.0 3.0993183525319665e+01 3.7577121053194553e+01 1.1438723965662586e+01 +4099 2 0.0 3.2709523204155666e+01 3.5404124955081592e+01 1.0946105155779806e+01 +7956 1 0.0 3.1484953607428153e+01 3.6710010582849193e+01 1.1211175796667929e+01 +4101 1 0.0 3.3310418982106704e+01 3.5743279250603287e+01 1.1733050881030520e+01 +1458 1 0.0 2.9064760279652603e+01 3.5401155146809593e+01 1.5661263418236850e+01 +3771 1 0.0 3.1360957897126639e+01 3.8580615877448267e+01 1.5669790477042133e+01 +3770 1 0.0 3.0831261619515836e+01 3.7190000764834650e+01 1.5868841405994697e+01 +7988 1 0.0 3.2855785953624554e+01 3.6847415146290857e+01 1.5685369741138551e+01 +1456 2 0.0 2.9453237406757339e+01 3.6168844681864051e+01 1.5245512393457638e+01 +1457 1 0.0 2.9197907315170276e+01 3.6242021089082506e+01 1.4325906455680595e+01 +4776 1 0.0 3.0570055279859929e+01 3.8793963667875254e+01 1.3528538585963961e+01 +1038 1 0.0 2.8839919981563213e+01 3.8837824754653809e+01 1.6423621559275972e+01 +6374 1 0.0 2.8555917718065817e+01 3.7292433107213789e+01 2.0048620666207995e+01 +7310 1 0.0 3.3337017772922231e+01 3.5625756556847733e+01 1.9153199343641820e+01 +3996 1 0.0 2.9773798650342702e+01 3.7651633847331389e+01 1.8346025916728301e+01 +1745 1 0.0 3.1689461577772079e+01 3.5681240606600106e+01 2.1449804231234754e+01 +3995 1 0.0 3.0935683616537329e+01 3.6875153421709484e+01 1.8995578497242086e+01 +6999 1 0.0 2.8533585396184982e+01 3.7270520907440250e+01 2.1865182092133981e+01 +3994 2 0.0 3.0146835102179470e+01 3.7444022068328167e+01 1.9243067430384748e+01 +1036 2 0.0 2.8604239664243934e+01 3.8940847785041441e+01 1.7318312493514483e+01 +7309 2 0.0 3.2358060432927630e+01 3.5712402517649792e+01 1.9353314968585202e+01 +1744 2 0.0 3.1451040025980873e+01 3.5638126305340904e+01 2.2395841603605803e+01 +5093 1 0.0 2.9868421981062038e+01 3.9016541157961868e+01 2.3455069461052961e+01 +5178 1 0.0 3.2293959536356461e+01 3.6244711927211959e+01 2.6823116176525687e+01 +5177 1 0.0 3.1738922482998213e+01 3.6557515645130039e+01 2.5396139346320382e+01 +5176 2 0.0 3.2346170919930294e+01 3.6830276072472472e+01 2.6072309935973884e+01 +6998 1 0.0 2.9932196685268586e+01 3.6900515876932424e+01 2.2369593510988615e+01 +8010 1 0.0 3.1823447351118389e+01 3.8430290304519652e+01 2.6887692145655041e+01 +4346 1 0.0 2.8227944823531050e+01 3.5882059980876207e+01 2.3772999078417953e+01 +6997 2 0.0 2.9150081480985893e+01 3.7388605239682192e+01 2.2632679812003545e+01 +8538 1 0.0 3.3804409631803566e+01 3.7313074456378139e+01 2.5091828638310268e+01 +1828 2 0.0 2.8414143071791990e+01 3.8441835149277530e+01 3.0120300033211617e+01 +1470 1 0.0 3.1644884660006486e+01 3.5692688398120268e+01 2.9481600311942994e+01 +8498 1 0.0 2.8381084153485521e+01 3.8926066018377306e+01 2.8222846099401643e+01 +5511 1 0.0 3.0566280915632401e+01 3.6188937690518387e+01 3.1375476246773019e+01 +1830 1 0.0 2.9009029509445462e+01 3.8015728193595372e+01 3.0752499355029283e+01 +1469 1 0.0 3.2904304617800761e+01 3.5998091769003551e+01 2.8747440809851785e+01 +2347 2 0.0 3.0502271231769782e+01 3.7276326100063578e+01 3.2829985946249195e+01 +1468 2 0.0 3.1996604103356823e+01 3.5525709501499485e+01 2.8593160315830861e+01 +5509 2 0.0 3.0305471549204931e+01 3.5728616993368988e+01 3.0539573061317512e+01 +2783 1 0.0 3.3385910362143626e+01 3.7384486500393656e+01 3.3032833326962404e+01 +1355 1 0.0 3.3480055693442473e+01 3.9118585499027688e+01 3.0627062819206067e+01 +3435 1 0.0 3.1135384228519772e+01 3.8660034824842398e+01 3.5943033969812973e+01 +4930 2 0.0 3.0604498337001193e+01 3.8437637690523623e+01 3.7575575341971458e+01 +4932 1 0.0 3.0019805842605127e+01 3.9077195623538806e+01 3.8030491781062068e+01 +3433 2 0.0 3.1234833368601073e+01 3.8873215117876569e+01 3.4939352062844591e+01 +6659 1 0.0 3.2583903928824249e+01 3.5920169421281351e+01 3.6871904522692660e+01 +2349 1 0.0 3.0772641281731719e+01 3.8074740072661491e+01 3.3430075261664953e+01 +4931 1 0.0 3.1328441310441519e+01 3.8128508813097120e+01 3.8152912467423178e+01 +2348 1 0.0 2.9948986112965947e+01 3.6799290056771838e+01 3.3453685422596337e+01 +6658 2 0.0 3.3350756616527683e+01 3.6528369263374763e+01 3.6754623100572942e+01 +2784 1 0.0 3.2363103330388128e+01 3.6364084673576798e+01 3.3270436219960814e+01 +2814 1 0.0 2.8410553783076807e+01 3.5928380436460941e+01 3.5548643366408996e+01 +2782 2 0.0 3.3234543071334421e+01 3.6584510937642847e+01 3.3558272211500764e+01 +2812 2 0.0 2.9004057201262910e+01 3.5641922667870276e+01 3.4762086963551411e+01 +6660 1 0.0 3.3355430396769584e+01 3.6789125976543367e+01 3.5817696902383759e+01 +7042 2 0.0 3.0104231775161651e+01 3.7193069374366310e+01 4.1147981972506201e+01 +7043 1 0.0 3.0775957422793830e+01 3.7497567513295309e+01 4.0463650154610988e+01 +7044 1 0.0 2.9425333028042306e+01 3.6806115703403790e+01 4.0571021050965982e+01 +3717 1 0.0 2.8864434237378305e+01 3.7489591502605961e+01 4.4013343453891920e+01 +8491 2 0.0 3.2429948052865726e+01 3.7953421418386249e+01 3.9557814104958027e+01 +8493 1 0.0 3.3083788702284217e+01 3.7425412304542213e+01 3.8988212471389090e+01 +6596 1 0.0 3.2318827128811598e+01 3.7528662185653637e+01 4.3178600983977574e+01 +6597 1 0.0 3.3047709307676662e+01 3.6477233078981193e+01 4.2348196134246535e+01 +6595 2 0.0 3.2745723083601838e+01 3.6641222176142797e+01 4.3252683000630356e+01 +8492 1 0.0 3.2889496368388059e+01 3.8792520004854353e+01 3.9723665956732148e+01 +717 1 0.0 3.3234263722479888e+01 4.0687469215038817e+01 2.5238404468264464e+00 +716 1 0.0 3.1880930807691875e+01 4.1000803678752035e+01 2.0179946438701926e+00 +715 2 0.0 3.2738322606010321e+01 4.1393184715048818e+01 2.0540292531993414e+00 +1282 2 0.0 3.3033235355888195e+01 4.2666376786586142e+01 4.5873653442552360e+00 +2754 1 0.0 3.3130787488905739e+01 4.2289107350824132e+01 5.0336000577941653e-01 +8581 2 0.0 3.0132638675470822e+01 4.0848772520690886e+01 1.1014163451620462e-01 +1418 1 0.0 2.9927226805089187e+01 4.2609892715629627e+01 2.9864118916263140e+00 +1284 1 0.0 3.2489711092219402e+01 4.2540698740874063e+01 3.8524790699483811e+00 +7158 1 0.0 2.9273045363969342e+01 4.1086187178833335e+01 1.6513735790615689e+00 +7157 1 0.0 2.8886131737662776e+01 4.0560639862918705e+01 2.9528159211679847e+00 +7156 2 0.0 2.8937869824467928e+01 4.1409538398617187e+01 2.5414062952521994e+00 +8436 1 0.0 3.3781534131927877e+01 4.1795805386753415e+01 7.0576830602035354e+00 +8434 2 0.0 3.3354341510967835e+01 4.0958133834989781e+01 7.2942124793530736e+00 +295 2 0.0 3.0687015931261588e+01 4.1966014022491386e+01 6.3910038183731510e+00 +296 1 0.0 2.9804900868602036e+01 4.1671221369222010e+01 6.1339404040624732e+00 +1790 1 0.0 3.1029641750814534e+01 3.9705566420253426e+01 8.2192602117984457e+00 +297 1 0.0 3.1172842478146187e+01 4.1195698201731574e+01 6.7766468958083816e+00 +2584 2 0.0 3.1671217617695930e+01 4.2455091699116579e+01 1.0521432712083389e+01 +2585 1 0.0 3.2553750600996523e+01 4.2748784750437963e+01 1.0406370344100990e+01 +251 1 0.0 3.3087525307774079e+01 3.9660881784304216e+01 1.0504651978753643e+01 +2586 1 0.0 3.1833968173748573e+01 4.1476918577514283e+01 1.0713109827068175e+01 +1283 1 0.0 3.2440968711313211e+01 4.2364364783967204e+01 5.2896472139731410e+00 +4008 1 0.0 3.2532515280742622e+01 4.0757154918622348e+01 1.6103626944761636e+01 +4775 1 0.0 2.9696312741878955e+01 3.9859479194381102e+01 1.4160380930125271e+01 +4774 2 0.0 3.0655304010120858e+01 3.9552980467212706e+01 1.4091056588322079e+01 +252 1 0.0 3.1919943212940154e+01 3.9259832387106904e+01 1.1504595961264263e+01 +5361 1 0.0 2.9173847852033902e+01 4.1051150869257498e+01 1.1068603812879326e+01 +6964 2 0.0 3.3256911986949618e+01 4.1224865924162359e+01 1.4454186550673276e+01 +6965 1 0.0 3.2477743595418595e+01 4.1034150701782607e+01 1.3868094777549585e+01 +6966 1 0.0 3.3413310162767701e+01 4.2203175474955458e+01 1.4376613805155422e+01 +5359 2 0.0 2.8259179299369318e+01 4.1074496956894230e+01 1.1380855430834588e+01 +250 2 0.0 3.2471745212668964e+01 4.0034879043712266e+01 1.1187433610405840e+01 +607 2 0.0 3.0257512282936119e+01 4.2532870508254476e+01 2.0164923565475689e+01 +2800 2 0.0 3.1456127931580777e+01 3.9931008628774443e+01 1.9687504018551323e+01 +609 1 0.0 3.0792522217327303e+01 4.1750887274368914e+01 2.0483114621766127e+01 +4006 2 0.0 3.2558174079779810e+01 4.0711086629677993e+01 1.7143958969344446e+01 +2212 2 0.0 2.9850822831004223e+01 4.1834216293938759e+01 1.7390121720023437e+01 +2802 1 0.0 3.1462675707417830e+01 4.0331129895945040e+01 1.8801111980705709e+01 +4007 1 0.0 3.2997123557170802e+01 4.1572832692336867e+01 1.7452287034209249e+01 +2214 1 0.0 2.9916298514271997e+01 4.2237742883008416e+01 1.8278284512270691e+01 +2213 1 0.0 3.0753479908920752e+01 4.1642790065122909e+01 1.7128727824150317e+01 +84 1 0.0 3.3579582168671884e+01 4.0159308342932079e+01 2.0381794923579115e+01 +1037 1 0.0 2.8988156834559764e+01 3.9819437414192436e+01 1.7579900931908259e+01 +2801 1 0.0 3.0771565652788649e+01 3.9210743059343208e+01 1.9479047081618067e+01 +857 1 0.0 3.2524841913483961e+01 4.2222012934114730e+01 2.5613236984655984e+01 +4065 1 0.0 2.8419218150894814e+01 4.0690432520071589e+01 2.3537506922288767e+01 +5092 2 0.0 3.0161117279457070e+01 3.9885304307657059e+01 2.3856191549064199e+01 +5094 1 0.0 3.0174181005410237e+01 3.9745646125878316e+01 2.4832683935386395e+01 +8499 1 0.0 2.9459740502906975e+01 3.9603518617597736e+01 2.7317077092756826e+01 +8009 1 0.0 3.2155886674426789e+01 3.9943551825770029e+01 2.6807700319821738e+01 +8497 2 0.0 2.8506433582883300e+01 3.9466050510987841e+01 2.7399643034874885e+01 +5218 2 0.0 3.3036587295010762e+01 3.9843335364255651e+01 2.3719493880628658e+01 +5220 1 0.0 3.3341505036857733e+01 4.0322708847797443e+01 2.2951200584013417e+01 +5489 1 0.0 3.3575665754247140e+01 4.0455629834333031e+01 2.5311577637895475e+01 +8008 2 0.0 3.1472146542824490e+01 3.9318793532053306e+01 2.7140030970519941e+01 +5219 1 0.0 3.2095533256053329e+01 3.9668465624473200e+01 2.3500478060880710e+01 +5488 2 0.0 3.3615899758674509e+01 4.0813761168607655e+01 2.6255698136001655e+01 +1860 1 0.0 3.0851844314083959e+01 4.0914349718130573e+01 3.0589663775739012e+01 +8327 1 0.0 3.3363679832781536e+01 4.2769594308794147e+01 3.2158563854238892e+01 +1859 1 0.0 3.0963168211867501e+01 4.2093565017012367e+01 3.1651934800990830e+01 +1858 2 0.0 3.0374481599645950e+01 4.1406757976231027e+01 3.1285390124826314e+01 +2086 2 0.0 3.2221584767994457e+01 4.0173479268438996e+01 2.9780936624539486e+01 +2088 1 0.0 3.1830191886314687e+01 3.9667460455564310e+01 2.9024086834032055e+01 +2087 1 0.0 3.2560804405086060e+01 4.1027716347997654e+01 2.9394936109370118e+01 +8326 2 0.0 3.2468791542790775e+01 4.3059016503820324e+01 3.2330083710413504e+01 +1895 1 0.0 2.8758163455000489e+01 4.1986637009093315e+01 3.0327506712067798e+01 +1896 1 0.0 2.8215577611788397e+01 4.1000749470258299e+01 2.9306327438622553e+01 +4022 1 0.0 2.9441470822511068e+01 4.0851157651354271e+01 3.3110565440974796e+01 +7258 2 0.0 3.1826066342861907e+01 4.1752599260508440e+01 3.7267153716849194e+01 +4023 1 0.0 2.9131166525819019e+01 4.1837105431609203e+01 3.4361174704360863e+01 +7260 1 0.0 3.0988506443185617e+01 4.1259036748980108e+01 3.7297230327881181e+01 +7259 1 0.0 3.2532883309318386e+01 4.1170048552805014e+01 3.6842557155560826e+01 +3434 1 0.0 3.0903439377175992e+01 3.9730223238744180e+01 3.4737104399168558e+01 +8194 2 0.0 2.8945155258968963e+01 4.0728302896400052e+01 3.7821321082726357e+01 +8196 1 0.0 2.8479394591405033e+01 4.1503891088607588e+01 3.8220608488450125e+01 +8195 1 0.0 2.8292236237616066e+01 4.0562386032524827e+01 3.7070385423930304e+01 +4021 2 0.0 2.9381498157571865e+01 4.0878645840101697e+01 3.4085858766265105e+01 +1452 1 0.0 3.1418735124117639e+01 4.2865873108724038e+01 3.5797405236157644e+01 +5300 1 0.0 3.1312000593379668e+01 4.2310377503326528e+01 4.2259742356676668e+01 +1554 1 0.0 2.8614066003573779e+01 4.0224057524910741e+01 4.2349725113896667e+01 +939 1 0.0 3.2994046060751565e+01 4.0983190613327835e+01 4.0529179508363313e+01 +1706 1 0.0 3.3264473659917428e+01 3.9559854541737650e+01 4.3177794070956708e+01 +937 2 0.0 3.3391913734532750e+01 4.0598356833938723e+01 3.9755342748515730e+01 +1707 1 0.0 3.1916320021880814e+01 4.0013171110461357e+01 4.2553612333412417e+01 +1705 2 0.0 3.2334314673059687e+01 3.9448767838942032e+01 4.3227800469274769e+01 +5299 2 0.0 3.1459840058702451e+01 4.1558133570100786e+01 4.1639507523084077e+01 +2752 2 0.0 3.2994894734648739e+01 4.2698349144993799e+01 4.4245982653208955e+01 +5301 1 0.0 3.0553788502730782e+01 4.1212119595022955e+01 4.1612907693484004e+01 +1552 2 0.0 2.9047712363975709e+01 4.0108747047220497e+01 4.1476808200267428e+01 +2753 1 0.0 3.3115103322928029e+01 4.1925797010789445e+01 4.3677748037267691e+01 +8582 1 0.0 3.0071031212759216e+01 4.1676346201247767e+01 4.4320931130198900e+01 +1553 1 0.0 2.9217265004312157e+01 3.9167069805280263e+01 4.1284150108694263e+01 +938 1 0.0 3.2825887565063049e+01 4.0958067798484151e+01 3.9028329676270531e+01 +8583 1 0.0 3.0803297879144171e+01 4.0298589548983550e+01 4.4303954591531209e+01 +7404 1 0.0 2.9191414017177561e+01 4.4756264266426001e+01 4.0720919738764856e+00 +5288 1 0.0 3.2894499530071315e+01 4.4742541637329460e+01 3.2015370306935909e+00 +8445 1 0.0 2.8280022354456321e+01 4.4280126318646232e+01 4.5278231638391064e-01 +3236 1 0.0 3.1866895171134132e+01 4.5769101166064459e+01 8.6839148568579150e-01 +1417 2 0.0 3.0247423105959452e+01 4.3531945849219206e+01 3.1665687503821598e+00 +1419 1 0.0 3.0403589819828913e+01 4.4044582558776824e+01 2.3555079177452285e+00 +3235 2 0.0 3.1498759152500284e+01 4.5963511734411234e+01 -2.1439989412271987e-02 +5287 2 0.0 3.2846328379103618e+01 4.5412555513758186e+01 2.5406029517984541e+00 +4032 1 0.0 2.8458255121431883e+01 4.6231025006222744e+01 2.5806432377121180e-01 +4031 1 0.0 2.8207638455310871e+01 4.6256099181891678e+01 1.6895667521850704e+00 +4030 2 0.0 2.8860228912482320e+01 4.5870902608031422e+01 1.0862802362837980e+00 +7402 2 0.0 2.8623169375627921e+01 4.5383659321856328e+01 4.5890931390774066e+00 +6075 1 0.0 3.1954118191800106e+01 4.6514038798513575e+01 4.1814383014323075e+00 +5289 1 0.0 3.3730563830817658e+01 4.5828044829750681e+01 2.2159514522377992e+00 +8443 2 0.0 2.8230048779750799e+01 4.3333837294868687e+01 1.5749718477203284e-01 +6010 2 0.0 2.8864065589193316e+01 4.6104451807423061e+01 7.4866343465413578e+00 +600 1 0.0 3.0770399294554760e+01 4.3181088186569433e+01 7.4438887120659158e+00 +599 1 0.0 3.1181435085406193e+01 4.3441188414033363e+01 8.9271898300568644e+00 +932 1 0.0 3.2744072227228628e+01 4.3948608337159854e+01 7.7324024853886133e+00 +598 2 0.0 3.0976824790751827e+01 4.3946130639261092e+01 8.1098503693453985e+00 +7403 1 0.0 2.9126209358031524e+01 4.5653617922963434e+01 5.4243863707625497e+00 +6011 1 0.0 2.9495239956786790e+01 4.5635666325247229e+01 8.0075131785418545e+00 +931 2 0.0 3.3736371082688059e+01 4.3776640308313702e+01 7.5573755138408405e+00 +5828 1 0.0 3.2078324706626248e+01 4.6587837393453789e+01 9.9112940767703321e+00 +5827 2 0.0 3.1718427900189226e+01 4.6905817106767927e+01 1.0818902012449669e+01 +6599 1 0.0 2.9300775786104726e+01 4.6819531620615678e+01 1.5504513480592045e+01 +5829 1 0.0 3.1321254086458726e+01 4.6062113279669873e+01 1.1173366575410812e+01 +791 1 0.0 3.0991503406727141e+01 4.4412527590923759e+01 1.2971693567364463e+01 +5492 1 0.0 3.0631272300132139e+01 4.5165902062819157e+01 1.5608062840575871e+01 +792 1 0.0 3.0837303331050293e+01 4.3822897328238589e+01 1.1535924561141867e+01 +5491 2 0.0 3.0579512366266677e+01 4.4230115024937071e+01 1.5906071231252636e+01 +3201 1 0.0 2.8701202361694438e+01 4.3963720128312126e+01 1.2461611259885247e+01 +790 2 0.0 3.0683505252575326e+01 4.4605885325354841e+01 1.2088422855747110e+01 +5266 2 0.0 3.3283677723590159e+01 4.4375440273827252e+01 1.3916473798152944e+01 +7698 1 0.0 3.3044912407473731e+01 4.6694758750140139e+01 1.3480518441745376e+01 +5268 1 0.0 3.3625155154572546e+01 4.4252465139940504e+01 1.4827111511998538e+01 +5493 1 0.0 2.9713529009912062e+01 4.3957151481789445e+01 1.6185615155495064e+01 +608 1 0.0 3.0552736446701772e+01 4.3278647181268880e+01 2.0719678187823224e+01 +7139 1 0.0 3.2659801259680847e+01 4.3844776613359464e+01 1.8641892785318692e+01 +7686 1 0.0 3.2895123926195573e+01 4.4969480944445543e+01 2.0684616230422513e+01 +3184 2 0.0 3.0323440325374225e+01 4.7015885987289828e+01 2.1289873182593766e+01 +7140 1 0.0 3.1838161812013460e+01 4.3764099767281422e+01 1.7220314595408489e+01 +7684 2 0.0 3.3503089668409210e+01 4.5006596220006358e+01 1.9948812292260744e+01 +7138 2 0.0 3.2678532680839233e+01 4.3524717564904073e+01 1.7691858384072553e+01 +3186 1 0.0 3.0014876050303698e+01 4.6848616822577178e+01 2.0413339840560948e+01 +7685 1 0.0 3.3619251684011346e+01 4.5911159634358192e+01 1.9683936077465823e+01 +6972 1 0.0 2.8363332092125155e+01 4.6958592563776342e+01 1.7941038033221513e+01 +170 1 0.0 3.1294561436103699e+01 4.3428823344000271e+01 2.7219884874286620e+01 +276 1 0.0 3.1246231740788524e+01 4.4187851614856669e+01 2.3065610805238823e+01 +858 1 0.0 3.2923993064309045e+01 4.3731143243729100e+01 2.5502192715848338e+01 +5997 1 0.0 3.3584093524052513e+01 4.5771514457683558e+01 2.2688427750854306e+01 +6888 1 0.0 2.9523618967069140e+01 4.6739297067984459e+01 2.5540077146795536e+01 +7736 1 0.0 3.0112702615610807e+01 4.4498048511533860e+01 2.5713597118096214e+01 +7737 1 0.0 2.8837368711476838e+01 4.4597437412417420e+01 2.4597570981229637e+01 +7735 2 0.0 2.9714630794098326e+01 4.4942287398712409e+01 2.4922122328445639e+01 +856 2 0.0 3.2202279594145935e+01 4.3139505820896105e+01 2.5729915723818284e+01 +274 2 0.0 3.1419440944929782e+01 4.4523155367401635e+01 2.2169908533832757e+01 +275 1 0.0 3.0933709489450486e+01 4.5352617488610669e+01 2.2150290420442612e+01 +7747 2 0.0 2.8946408071681912e+01 4.6949048268159920e+01 3.1331125902057011e+01 +7749 1 0.0 2.9796910130547420e+01 4.6551687036030202e+01 3.1543126774903374e+01 +7748 1 0.0 2.8294716198820900e+01 4.6588101023428031e+01 3.1909129734821423e+01 +4042 2 0.0 3.0494821588022653e+01 4.6786983154939712e+01 2.8498215793083553e+01 +8578 2 0.0 3.1493167773650732e+01 4.5645022493672087e+01 3.2674268603901211e+01 +4044 1 0.0 3.0487889478806842e+01 4.5749902663820045e+01 2.8369794579484335e+01 +171 1 0.0 3.0172077235312109e+01 4.3151853141960785e+01 2.8317597211962884e+01 +3114 1 0.0 2.8393463728804250e+01 4.5306633723911261e+01 2.9686240990599007e+01 +169 2 0.0 3.0595343918620166e+01 4.3858575023153563e+01 2.7752960130415843e+01 +8328 1 0.0 3.2417262648692144e+01 4.4040561310800904e+01 3.2184414145968603e+01 +1451 1 0.0 3.1672317729565712e+01 4.3255934955363863e+01 3.4349386460535527e+01 +3062 1 0.0 3.2637385581981640e+01 4.4785607584987183e+01 3.6940557340594481e+01 +3061 2 0.0 3.2998039618531720e+01 4.4646402154632831e+01 3.7818948143167603e+01 +3063 1 0.0 3.3394475814280639e+01 4.5555482706502616e+01 3.8020909754473777e+01 +8579 1 0.0 3.2036057371905308e+01 4.6228161950636242e+01 3.3245851541934641e+01 +4195 2 0.0 2.8565013415860509e+01 4.3522245466304348e+01 3.4864649799851705e+01 +5741 1 0.0 2.8858634856374849e+01 4.6179519356534861e+01 3.8086496190071117e+01 +4197 1 0.0 2.9383390842506895e+01 4.3882273959888849e+01 3.5246762276164418e+01 +1450 2 0.0 3.1387756474532324e+01 4.3643031185997522e+01 3.5180628741210157e+01 +629 1 0.0 3.0608289596748907e+01 4.4572544935793189e+01 3.8204358068748121e+01 +8580 1 0.0 3.1056051737405014e+01 4.5208832966917441e+01 3.3463789759896258e+01 +630 1 0.0 2.9720941669632868e+01 4.3548856250721748e+01 3.8942312826259695e+01 +3548 1 0.0 3.1123662738681798e+01 4.5092612943083736e+01 4.2281948605933948e+01 +3237 1 0.0 3.2207932213793370e+01 4.6496146683494793e+01 4.4235253066023233e+01 +1590 1 0.0 2.9887056755675708e+01 4.3888236248504562e+01 4.3752522636818441e+01 +3549 1 0.0 3.0861568567256178e+01 4.5172264377941289e+01 4.0726121828011301e+01 +3547 2 0.0 3.1278022031204944e+01 4.5625553663001483e+01 4.1461314199808385e+01 +1588 2 0.0 3.0682476136709791e+01 4.3537696077457831e+01 4.3317954720548741e+01 +1589 1 0.0 3.1446643925896971e+01 4.3563780378964495e+01 4.3962464885204469e+01 +628 2 0.0 2.9853993455026341e+01 4.4516365507725666e+01 3.8788881846247605e+01 +327 1 0.0 3.6553792724993322e+01 3.1605504209479727e+00 2.2082509268715034e-01 +1761 1 0.0 3.8921852094877480e+01 3.2619180539474835e-01 1.8744646650134058e+00 +2936 1 0.0 3.5597705643407195e+01 2.8737720603940500e+00 2.2795929343559687e+00 +7329 1 0.0 3.7199591996488188e+01 2.4299028430894460e+00 4.4354142344857124e+00 +2937 1 0.0 3.4744561590491855e+01 1.7541277816236827e+00 2.7031885018768449e+00 +2935 2 0.0 3.5273606728712203e+01 2.4641939145517902e+00 3.0921090034903118e+00 +6822 1 0.0 3.6081971887258447e+01 -2.1942913248837942e-01 1.2341342861730697e+00 +6387 1 0.0 3.3948266241348342e+01 5.1921206614137183e-01 1.8145633297936148e-01 +7327 2 0.0 3.7438554633806639e+01 2.1121681791914151e+00 5.3344538752405306e+00 +409 2 0.0 3.4949912790505302e+01 3.5051440417713788e+00 6.2083972151945845e+00 +6839 1 0.0 3.7596238604744343e+01 1.5236139234626198e+00 1.0519431223302192e+01 +6497 1 0.0 3.8948208794155320e+01 1.6993368407453180e+00 8.7970336434490992e+00 +3359 1 0.0 3.4351139153311983e+01 5.5012108945557037e-01 8.8997541137353924e+00 +3360 1 0.0 3.5524123496869123e+01 5.3957113740196416e-01 9.8807958273134506e+00 +6838 2 0.0 3.7502624973067583e+01 9.0808220678876439e-01 9.7955796992283144e+00 +410 1 0.0 3.4339241754961364e+01 2.9606376585872232e+00 5.6777263823993405e+00 +7328 1 0.0 3.6694256694143498e+01 2.6087852344529283e+00 5.7281404484845710e+00 +6840 1 0.0 3.7883660967036128e+01 1.4971317461157096e-01 1.0261814621157217e+01 +6309 1 0.0 3.8867791978790628e+01 3.3751058244217793e+00 5.3866198375608638e+00 +3358 2 0.0 3.4834138857058583e+01 -5.9498931750015249e-02 9.5436859179837477e+00 +5062 2 0.0 3.5433244492120835e+01 1.7835690672771705e+00 1.2098438762327982e+01 +2934 1 0.0 3.6405176628731788e+01 2.3078992080099767e+00 1.5260489839801734e+01 +6429 1 0.0 3.7104739331642776e+01 3.2196415588995275e-01 1.5815711783012127e+01 +6427 2 0.0 3.6212320088988918e+01 1.2383866970753543e-01 1.5427358381130844e+01 +5064 1 0.0 3.4685035834709765e+01 1.2769621094192372e+00 1.2516755855448524e+01 +2932 2 0.0 3.6559579165713750e+01 2.9225696406447530e+00 1.4560353225349751e+01 +2933 1 0.0 3.7308974740742478e+01 3.3878075199160946e+00 1.4857673138369236e+01 +8036 1 0.0 3.4504072746465923e+01 3.3495492793065282e+00 1.1170112579409803e+01 +5063 1 0.0 3.5837095876005975e+01 2.2490797921882395e+00 1.2849890423081057e+01 +5069 1 0.0 3.9192574325745539e+01 9.8001997432039500e-01 1.5732321166980828e+01 +5068 2 0.0 3.8657804941420075e+01 4.9379811973040699e-01 1.6349326867567896e+01 +67 2 0.0 3.5903885368167934e+01 2.5389904266431600e+00 1.9352885381255810e+01 +587 1 0.0 3.6776007377893784e+01 3.3441614480544630e+00 2.0931612281631384e+01 +3058 2 0.0 3.8271230271266930e+01 1.3892424998871409e+00 1.9051776563810336e+01 +69 1 0.0 3.5121377915210033e+01 1.9084491274827107e+00 1.9235234040628800e+01 +3059 1 0.0 3.8503182552015907e+01 1.1032740659439901e+00 1.8128413324539039e+01 +3060 1 0.0 3.7404165613347729e+01 1.8081913147279347e+00 1.8951746951096691e+01 +68 1 0.0 3.5689586932454851e+01 3.3129047165316208e+00 1.8798169331957716e+01 +6969 1 0.0 3.9350051195479935e+01 7.3220073372163563e-01 2.0388239192433019e+01 +455 1 0.0 3.5281876824115685e+01 1.1305261962895723e+00 2.6193767668882913e+01 +456 1 0.0 3.5724367659136945e+01 1.4028445526854189e-01 2.7276126754101643e+01 +1850 1 0.0 3.8596389072589552e+01 7.4049224639498035e-03 2.4215731619188364e+01 +8409 1 0.0 3.6983222766620635e+01 6.5342560396476546e-01 2.5054549632510533e+01 +8407 2 0.0 3.7445848107695696e+01 1.3761292891290706e+00 2.4598301886854166e+01 +8408 1 0.0 3.7341268694701100e+01 2.1223353174566020e+00 2.5183634949434015e+01 +454 2 0.0 3.5614528744676420e+01 2.1505799920133595e-01 2.6321531837437004e+01 +6934 2 0.0 3.4506969316882945e+01 2.8265830269563383e+00 2.6889338162628000e+01 +6672 1 0.0 3.4554558311022419e+01 3.4222218717866082e+00 2.3385129118666850e+01 +2304 1 0.0 3.9331678599301604e+01 3.3085132786663993e+00 2.6338517752710484e+01 +515 1 0.0 3.5554050861297767e+01 3.2440509064970193e+00 3.2356732096102718e+01 +1651 2 0.0 3.9151409844602782e+01 5.8766900776521014e-01 3.0025611845531639e+01 +5362 2 0.0 3.7971449837011747e+01 4.2750817155957832e-01 3.2426055658736075e+01 +1652 1 0.0 3.9392918677810336e+01 1.5405458387772715e+00 3.0002591295407438e+01 +514 2 0.0 3.4972215590966634e+01 3.5384056392801373e+00 3.1554197278595854e+01 +5363 1 0.0 3.8597067254751977e+01 3.6927309669277153e-01 3.1583715526788886e+01 +4740 1 0.0 3.6448354991656949e+01 2.0951149048195012e+00 2.8876528175805603e+01 +4738 2 0.0 3.6262793190599979e+01 3.0263443655536695e+00 2.9136808157150778e+01 +4739 1 0.0 3.5890001458122519e+01 3.1025672616607318e+00 3.0032945118111542e+01 +6936 1 0.0 3.5152493408125864e+01 2.9176754754546823e+00 2.7670152782420669e+01 +762 1 0.0 3.7189435525389712e+01 2.1013926089164148e+00 3.2962813821845117e+01 +6366 1 0.0 3.7592193173897769e+01 -1.7831251657382860e-01 2.9133601795873563e+01 +5364 1 0.0 3.7321646073337490e+01 -3.1858675707604106e-01 3.2609577267880383e+01 +3625 2 0.0 3.8201658047833270e+01 6.6683888148969173e-01 3.6540824781081241e+01 +1183 2 0.0 3.5355003305889809e+01 2.1124127967575697e+00 3.5873165400195589e+01 +3627 1 0.0 3.8655813170920169e+01 1.6513608082564013e-01 3.5864916203905182e+01 +1184 1 0.0 3.5429791652250664e+01 1.2992206146186989e+00 3.6469073350116318e+01 +1185 1 0.0 3.4408375527616435e+01 2.1953687450161068e+00 3.5706047081897168e+01 +2697 1 0.0 3.6944713348622834e+01 1.8893391761937040e-01 3.8012900113828508e+01 +760 2 0.0 3.6773463045169692e+01 2.8099266781628018e+00 3.3509744777059836e+01 +761 1 0.0 3.6267174001027549e+01 2.2461819620208643e+00 3.4221453756023138e+01 +1968 1 0.0 3.9312951572027245e+01 -1.4068245184539788e-01 3.3583943996749795e+01 +3626 1 0.0 3.8977992489553969e+01 1.2002377161913065e+00 3.6927932902566809e+01 +6675 1 0.0 3.4873720308175166e+01 2.3637292606544524e+00 4.0683268964739298e+01 +488 1 0.0 3.5680784692427764e+01 2.5596502957164731e+00 4.2861496415396218e+01 +6673 2 0.0 3.5173026388482370e+01 2.2251349772503501e+00 3.9770542179155868e+01 +6806 1 0.0 3.7858347055564423e+01 3.0866075799683568e+00 4.2992976620897977e+01 +6807 1 0.0 3.7754293786531925e+01 1.5653052822253954e+00 4.3296980480836140e+01 +487 2 0.0 3.4797219693702928e+01 2.6705524554874382e+00 4.2446807857381586e+01 +6805 2 0.0 3.7248324957380824e+01 2.4391996532496338e+00 4.3375235641859092e+01 +13 2 0.0 3.8285198458336517e+01 -3.0478452017845714e-02 4.3007015297543077e+01 +6674 1 0.0 3.4371916367603397e+01 2.1998807287482247e+00 3.9159631216011519e+01 +14 1 0.0 3.9260243791772339e+01 -1.8620418282292031e-01 4.2759860859946727e+01 +2696 1 0.0 3.6137943903228262e+01 7.3172858441527011e-01 3.9276406529850306e+01 +489 1 0.0 3.4159323371959019e+01 2.1407708772134990e+00 4.3062002010167205e+01 +300 1 0.0 3.6386960778050025e+01 3.4407551226682678e+00 3.8956406583511722e+01 +2695 2 0.0 3.6430809100970180e+01 -6.0461677167076566e-02 3.8790690684534610e+01 +5144 1 0.0 3.9381131494108317e+01 5.9582318542048611e+00 2.5634786637778850e-02 +325 2 0.0 3.6098343854918042e+01 3.8243100929438683e+00 7.9609098306747428e-01 +6708 1 0.0 3.6464579719731027e+01 5.9367342764217073e+00 4.5049802252362108e+00 +4418 1 0.0 3.8312630890534088e+01 5.9872462409878358e+00 2.1184659523516860e+00 +326 1 0.0 3.5300075986263082e+01 4.1689569419615271e+00 3.3204259830010097e-01 +6591 1 0.0 3.8339175934867143e+01 7.0796434377742274e+00 3.8882407754400337e+00 +4417 2 0.0 3.8004337149455992e+01 5.9730998506761326e+00 1.1652404782068047e+00 +4419 1 0.0 3.7423400635593097e+01 5.1369589320442914e+00 1.1533235110175866e+00 +6590 1 0.0 3.8691726676769839e+01 5.6188468279934742e+00 4.5619005692561929e+00 +6589 2 0.0 3.7990690814716196e+01 6.1419179143169194e+00 3.9882883568557173e+00 +6706 2 0.0 3.5560376656393281e+01 5.7723812245347093e+00 4.8068114414058094e+00 +6707 1 0.0 3.5229546264202014e+01 6.6395468861479348e+00 5.0970911229428371e+00 +411 1 0.0 3.5195141596572491e+01 4.3545354031626333e+00 5.7200228746752000e+00 +5844 1 0.0 3.4126466902600072e+01 6.8932949646395816e+00 7.5474762949922916e+00 +1618 2 0.0 3.7024502197827090e+01 6.9630479681758928e+00 8.3404908282371242e+00 +4274 1 0.0 3.4723343046089141e+01 4.9709722739150708e+00 9.3259787304650157e+00 +6307 2 0.0 3.9382586393729156e+01 4.2304473033294858e+00 5.5358052475332693e+00 +4273 2 0.0 3.4551770497065675e+01 5.2524135315145415e+00 8.4228428341229389e+00 +4275 1 0.0 3.4580540722824665e+01 4.4613351127882330e+00 7.8204105824859926e+00 +1620 1 0.0 3.6257731051854286e+01 6.3378464452255949e+00 8.4082211630822155e+00 +6308 1 0.0 3.9175664453394269e+01 4.4871778824880346e+00 6.4966810163936808e+00 +2694 1 0.0 3.8566986134902194e+01 5.3115188316925659e+00 8.7468981069225116e+00 +2693 1 0.0 3.9482754981814175e+01 3.9141776677686977e+00 8.6670945463590154e+00 +2692 2 0.0 3.9373910290559799e+01 4.8931216384021017e+00 8.3966013489476126e+00 +3949 2 0.0 3.5233229243175877e+01 5.8404397032550026e+00 1.2828664475914293e+01 +3950 1 0.0 3.4646318641212012e+01 5.5323820042916925e+00 1.3553303435660345e+01 +4754 1 0.0 3.8403558422728636e+01 3.9356810835397491e+00 1.1757642372994390e+01 +8035 2 0.0 3.4147033779016958e+01 4.2884642685422234e+00 1.1043520222050564e+01 +5980 2 0.0 3.9313283338953305e+01 4.6070265385328026e+00 1.6232098400279817e+01 +3951 1 0.0 3.4788671179917721e+01 5.4518835179128287e+00 1.1990922376471726e+01 +4755 1 0.0 3.7007707757813698e+01 4.5002475193474760e+00 1.1801919061590020e+01 +4753 2 0.0 3.7769538788346303e+01 4.4425413145272241e+00 1.1195240848370364e+01 +6555 1 0.0 3.6169796611104552e+01 7.3299623014120039e+00 1.2574002533871798e+01 +7795 2 0.0 3.5074085209450899e+01 4.6577143499266667e+00 1.7755784077925430e+01 +6431 1 0.0 3.7017880356838624e+01 6.2548063488727994e+00 2.0854173792521173e+01 +3398 1 0.0 3.8047697379767129e+01 6.0117431973411266e+00 1.6486457165030551e+01 +7797 1 0.0 3.5880820298681996e+01 5.2286967732385898e+00 1.7588009170771493e+01 +3397 2 0.0 3.7390160252615502e+01 6.4050902971323405e+00 1.7128740045245600e+01 +586 2 0.0 3.7030665698915776e+01 4.1304606495162632e+00 2.1435673056539812e+01 +3399 1 0.0 3.7997271281626183e+01 7.0675481150291111e+00 1.7633349373728247e+01 +1922 1 0.0 3.4148941262695161e+01 5.4418219005241451e+00 2.1555309411228848e+01 +7796 1 0.0 3.4708178073576242e+01 5.1237385474958206e+00 1.8513444409703855e+01 +6430 2 0.0 3.6867460505393538e+01 7.1820036764396988e+00 2.0609150079652213e+01 +6432 1 0.0 3.7750138935505795e+01 7.4095293777875080e+00 2.0163646341930498e+01 +1571 1 0.0 3.4798411216066498e+01 4.5089506305963241e+00 2.6470175002095250e+01 +2303 1 0.0 3.8251061506290533e+01 4.4956962382054693e+00 2.6699064528126087e+01 +1572 1 0.0 3.5497656184171476e+01 5.9186059532480471e+00 2.6467500073666166e+01 +1570 2 0.0 3.4688833421077895e+01 5.4156505753436273e+00 2.6143111901268895e+01 +3458 1 0.0 3.8423125793350479e+01 4.2991869876564470e+00 2.2696882493878096e+01 +6671 1 0.0 3.5076819017214525e+01 4.6253654205706143e+00 2.4184221042610559e+01 +6670 2 0.0 3.4951158405765938e+01 4.2775536395509723e+00 2.3253973702148194e+01 +3457 2 0.0 3.9259203062424262e+01 4.2515022020068978e+00 2.3233937428949893e+01 +588 1 0.0 3.6313756436095758e+01 4.1347039100867065e+00 2.2096548605145589e+01 +3459 1 0.0 3.8946663549950571e+01 4.0962502442501272e+00 2.4122146476026963e+01 +2302 2 0.0 3.8567823871705819e+01 3.8998434992964972e+00 2.5991990881006600e+01 +1775 1 0.0 3.9496659513499374e+01 7.4352927319801454e+00 2.5809929960991397e+01 +516 1 0.0 3.4562156463430540e+01 4.3110131738703341e+00 3.1948758331067904e+01 +7215 1 0.0 3.6642971909845166e+01 4.9555597744969706e+00 2.8514012102621191e+01 +6697 2 0.0 3.9069857141993545e+01 5.5023538979198525e+00 3.2344962848223744e+01 +7214 1 0.0 3.6880407946026168e+01 6.3870801095415199e+00 2.8653753855438620e+01 +6698 1 0.0 3.9122698940098545e+01 4.6663717179827868e+00 3.1836903165239701e+01 +7151 1 0.0 3.4585421781708988e+01 6.9762015365399597e+00 3.2455764406945619e+01 +7213 2 0.0 3.6719677915122674e+01 5.7097629254654745e+00 2.7988855729495899e+01 +298 2 0.0 3.6611283727972598e+01 4.3371218312895934e+00 3.8650321448560248e+01 +8113 2 0.0 3.6815296991258379e+01 6.7281852335195875e+00 3.6054215583015889e+01 +1428 1 0.0 3.4152490847181035e+01 5.9395859711378680e+00 3.7700283943564486e+01 +8114 1 0.0 3.7268893162096489e+01 5.9124652534478841e+00 3.5805035221278160e+01 +1427 1 0.0 3.5244090781639450e+01 6.4010763044582131e+00 3.6636512888420242e+01 +1426 2 0.0 3.4293032205420708e+01 6.2385404171765044e+00 3.6813549598392768e+01 +299 1 0.0 3.6256210445047145e+01 4.3643608507937799e+00 3.7721182584726975e+01 +4884 1 0.0 3.8866628894787304e+01 4.2456559096267732e+00 3.5504153034000808e+01 +4882 2 0.0 3.7940171868172385e+01 4.3025501747710893e+00 3.5464354701282829e+01 +4883 1 0.0 3.7573051372767758e+01 3.7504121259079977e+00 3.4734535513175288e+01 +6699 1 0.0 3.8836716862458118e+01 5.2022055094295299e+00 3.3225447019725763e+01 +8115 1 0.0 3.7547182913310365e+01 7.3620189069499729e+00 3.6343090050251533e+01 +2294 1 0.0 3.8535351437061713e+01 4.1267661734755601e+00 3.8440820803370528e+01 +6411 1 0.0 3.6632350913881005e+01 6.7087722247532495e+00 4.1109352794427394e+01 +4392 1 0.0 3.9450321489231349e+01 4.7090918886826119e+00 4.2440373549423853e+01 +6409 2 0.0 3.5778963293189037e+01 6.5682249898819185e+00 4.0681738566544368e+01 +6410 1 0.0 3.6033714534243124e+01 5.9429687993344684e+00 3.9940807923918825e+01 +4295 1 0.0 3.4066482235510783e+01 5.9097384522717213e+00 4.1412992920423221e+01 +4390 2 0.0 3.8752291972441768e+01 4.1707357343029123e+00 4.2025082509498390e+01 +4391 1 0.0 3.9136264674364710e+01 3.7895002566918050e+00 4.1197735327132634e+01 +2293 2 0.0 3.9381415338143938e+01 3.8419286013011611e+00 3.8862954770692440e+01 +1084 2 0.0 3.8649209187116732e+01 1.1198682874016750e+01 2.1254606969411207e+00 +1582 2 0.0 3.4908663444593394e+01 9.3884548155050247e+00 3.4871827312816146e+00 +5809 2 0.0 3.7427196013386329e+01 8.8321182130070923e+00 1.0023455136237553e+00 +8370 1 0.0 3.8394233340923030e+01 9.4119362833231737e+00 3.6315867800792065e+00 +8368 2 0.0 3.7716353808054158e+01 8.8487283704680770e+00 4.0551594337591101e+00 +1086 1 0.0 3.8092538052793223e+01 1.0468121024600027e+01 1.7415282340069393e+00 +5810 1 0.0 3.6649841761690816e+01 8.8576473092738439e+00 3.7045402868833643e-01 +5811 1 0.0 3.7767478384536950e+01 7.8893976902204379e+00 1.0353102815423518e+00 +5736 1 0.0 3.5432151149162301e+01 1.1400727700117891e+01 3.1195421830984782e+00 +8369 1 0.0 3.7038888840480695e+01 8.7477846180858005e+00 3.2958146174773226e+00 +1584 1 0.0 3.4310654729059088e+01 9.4485431920506215e+00 4.2610789761176040e+00 +1583 1 0.0 3.4315398600280574e+01 8.9884540358881555e+00 2.8004924085019884e+00 +8075 1 0.0 3.9462706176933978e+01 9.3066801314414462e+00 -1.9854871174416200e-02 +7899 1 0.0 3.7503880377011342e+01 1.0023375415124063e+01 5.2538207374309565e+00 +7852 2 0.0 3.4842097090752567e+01 1.0205244083345264e+01 7.1912603417968590e+00 +7897 2 0.0 3.7410875042433247e+01 1.0769879096991243e+01 5.9231318486460491e+00 +7854 1 0.0 3.5078630400801345e+01 1.0020482204277723e+01 8.1322999987599349e+00 +1619 1 0.0 3.6590087156633437e+01 7.8227031314400719e+00 8.6316721671499632e+00 +7898 1 0.0 3.6647015316775303e+01 1.0658722415844313e+01 6.4466826050213148e+00 +7853 1 0.0 3.4535494982270684e+01 9.3355687381299415e+00 6.7955072600753335e+00 +4631 1 0.0 3.6688489691956015e+01 1.0616757062333475e+01 9.7623319176356524e+00 +4630 2 0.0 3.5806311715690470e+01 1.0161437365355560e+01 9.6785920845440501e+00 +1839 1 0.0 3.9118597042810414e+01 1.0033198574207095e+01 7.1041685070156149e+00 +8557 2 0.0 3.8499063505365065e+01 1.1395623211925349e+01 9.7574335171537125e+00 +4632 1 0.0 3.5670133135525404e+01 9.7013982083208159e+00 1.0467053365816856e+01 +8558 1 0.0 3.8699744352886405e+01 1.1433273575709507e+01 1.0742301461546168e+01 +8559 1 0.0 3.9157984319423690e+01 1.0784437298856727e+01 9.4206429591389451e+00 +6553 2 0.0 3.6311229470141733e+01 8.2662432942593043e+00 1.2448035483049416e+01 +1069 2 0.0 3.6772752897323485e+01 8.9336443931586285e+00 1.5771364045222757e+01 +4379 1 0.0 3.7831324229845315e+01 1.0718223107694435e+01 1.5484411413663510e+01 +1071 1 0.0 3.7031716098760711e+01 8.0659453659549492e+00 1.6193028592905623e+01 +3952 2 0.0 3.4029876379714842e+01 1.0096586758596407e+01 1.2368597840892985e+01 +1070 1 0.0 3.6705094257434901e+01 8.8014119828040247e+00 1.4790027003365514e+01 +6554 1 0.0 3.7179419121841953e+01 8.1950758879774099e+00 1.1994143777451130e+01 +3953 1 0.0 3.4845829957938413e+01 9.5307666033513776e+00 1.2443629072535437e+01 +7348 2 0.0 3.9337669001405779e+01 7.7858287956448464e+00 1.2215330133895089e+01 +5085 1 0.0 3.4173568226925298e+01 1.1140295974273682e+01 1.9118805222054593e+01 +311 1 0.0 3.5900949345924701e+01 9.6328855069579511e+00 1.6904576664337480e+01 +4211 1 0.0 3.6382543283416041e+01 1.0949498103711681e+01 1.9167504984473862e+01 +312 1 0.0 3.5025545767805426e+01 8.9610603055435423e+00 1.8100379193221119e+01 +310 2 0.0 3.5661634694453284e+01 9.7078211427644874e+00 1.7914505838612076e+01 +1780 2 0.0 3.9366731965559900e+01 8.0111981902973994e+00 1.8530964615994154e+01 +3745 2 0.0 3.5952768398360149e+01 1.0185030586394221e+01 2.7319563961713683e+01 +6303 1 0.0 3.7002724882496608e+01 8.5200158238027814e+00 2.4033149835498993e+01 +3747 1 0.0 3.6549533798145781e+01 1.0356696264161453e+01 2.6564596035079909e+01 +1774 2 0.0 3.8983541451968406e+01 8.0040046903242867e+00 2.5198791706431006e+01 +1592 1 0.0 3.6053355680569091e+01 1.0116793544956527e+01 2.2636185173264064e+01 +3310 2 0.0 3.8383775849917541e+01 1.0922401114466178e+01 2.5987684886891078e+01 +6301 2 0.0 3.6304805528649950e+01 8.5048892893052930e+00 2.3362764227477637e+01 +6302 1 0.0 3.6675991983799896e+01 7.9976712351014481e+00 2.2568734002937372e+01 +3312 1 0.0 3.8896526280678486e+01 1.0190379942570877e+01 2.5550132324290107e+01 +1591 2 0.0 3.5941431818663574e+01 1.1119064579723792e+01 2.2484728943975590e+01 +1776 1 0.0 3.9381858569875369e+01 7.7887934968171066e+00 2.4303905574163597e+01 +3746 1 0.0 3.5198663939527677e+01 9.7771993680785432e+00 2.6874775606815184e+01 +1822 2 0.0 3.6548336055318408e+01 8.7145580633308484e+00 3.0154711373136980e+01 +1246 2 0.0 3.8879387273242969e+01 9.1554547307311083e+00 3.2258225161401555e+01 +1247 1 0.0 3.8838411702632470e+01 9.9507068048698031e+00 3.2817166718891897e+01 +510 1 0.0 3.4210800933319952e+01 1.0581461298945152e+01 3.1391196478351290e+01 +1824 1 0.0 3.6819253618465261e+01 9.0356972118198193e+00 2.9259487832443401e+01 +509 1 0.0 3.4894170707943296e+01 9.5354193941390388e+00 3.0429604884391182e+01 +1823 1 0.0 3.7257519666546607e+01 8.8905992254804147e+00 3.0761557873570506e+01 +508 2 0.0 3.4051113361884212e+01 1.0012254438991050e+01 3.0636138180363996e+01 +3 1 0.0 3.6817205049516950e+01 8.0851009027421910e+00 3.2945336596699079e+01 +2878 2 0.0 3.8736837471883781e+01 1.1267855790998125e+01 3.4433509305750491e+01 +1539 1 0.0 3.5475557746994930e+01 1.0914302616878659e+01 3.5726016686684204e+01 +1 2 0.0 3.6087300480630191e+01 8.2097212933394275e+00 3.3587291834094998e+01 +2879 1 0.0 3.8443949015119557e+01 1.0549366722977942e+01 3.5043094691147388e+01 +1537 2 0.0 3.4944066909970104e+01 1.0675400986804926e+01 3.4900280400032045e+01 +3453 1 0.0 3.8225575386211396e+01 9.5373229059477502e+00 3.7099825416473209e+01 +3451 2 0.0 3.8671170242901908e+01 8.9296602235381162e+00 3.6462949994034261e+01 +1538 1 0.0 3.5289054751150893e+01 9.8123165205631473e+00 3.4465799856411522e+01 +5379 1 0.0 3.6713333608917196e+01 1.0928586925572615e+01 3.8379690159832421e+01 +1643 1 0.0 3.8974790139567546e+01 1.1085327279387245e+01 3.8559008430387976e+01 +2 1 0.0 3.6310225137419771e+01 7.6357368869409914e+00 3.4348107674414010e+01 +2119 2 0.0 3.4462327834598035e+01 9.2043602498925328e+00 4.0394148778674477e+01 +7592 1 0.0 3.6451364677187790e+01 1.0841464628504983e+01 4.2154640328730665e+01 +7591 2 0.0 3.6899693135629640e+01 1.0191151572731407e+01 4.1601141445825689e+01 +1154 1 0.0 3.5394178613527899e+01 7.5565500096008922e+00 4.3573993208780635e+01 +1153 2 0.0 3.4954122400892096e+01 8.3684467696419915e+00 4.3831413882471793e+01 +7593 1 0.0 3.6096127892315181e+01 9.6559675385058483e+00 4.1374229147471894e+01 +6383 1 0.0 3.8517318917494840e+01 8.8057759673180520e+00 4.1547305101175382e+01 +5378 1 0.0 3.7296446356495117e+01 1.0706362771639155e+01 3.9826311911154193e+01 +2121 1 0.0 3.4878136931598668e+01 8.3281050552097931e+00 4.0252760691890316e+01 +2120 1 0.0 3.4699776448751273e+01 9.6182333789416230e+00 3.9531789558662155e+01 +1155 1 0.0 3.4208564968475720e+01 8.4894159795212847e+00 4.3211977357857137e+01 +6382 2 0.0 3.8659579174346497e+01 7.8928310954113208e+00 4.1703384130425377e+01 +5377 2 0.0 3.7302724199680824e+01 1.0390773953779947e+01 3.8918398573634349e+01 +6384 1 0.0 3.9230218781096376e+01 7.9228696008323052e+00 4.2482349119342217e+01 +3074 1 0.0 3.7017145814271842e+01 1.1383128680325155e+01 4.4123640748374228e+01 +4602 1 0.0 3.6185194464556176e+01 1.4805688450034818e+01 4.7266856767513943e+00 +2036 1 0.0 3.4587732826356593e+01 1.2845847304929380e+01 1.3146064717632351e+00 +2035 2 0.0 3.4313974233081737e+01 1.2988029911445780e+01 3.6720880427922709e-01 +4600 2 0.0 3.5337945816146402e+01 1.4268067725949216e+01 4.7618245178093614e+00 +5735 1 0.0 3.5639081169798651e+01 1.2839956137065004e+01 3.1791530054891508e+00 +5734 2 0.0 3.5718897906441015e+01 1.2118493361477562e+01 2.5338911314366177e+00 +1085 1 0.0 3.7836226325853872e+01 1.1623123299128615e+01 2.4625350593301345e+00 +8171 1 0.0 3.4101469549185239e+01 1.4905766968793081e+01 -3.0801100662279574e-01 +1485 1 0.0 3.8336815455667484e+01 1.5265883819888456e+01 4.5879603570840732e+00 +3075 1 0.0 3.5709588680828524e+01 1.2128939686058052e+01 -2.4668346175600397e-01 +5088 1 0.0 3.5026828103484533e+01 1.2996611324047581e+01 7.6950688040005382e+00 +8466 1 0.0 3.4517018019338742e+01 1.2742455157893097e+01 1.0244058766495659e+01 +8464 2 0.0 3.4380677692217823e+01 1.3655501428497884e+01 1.0588099433360522e+01 +1390 2 0.0 3.8224904524413823e+01 1.3984456101387527e+01 8.5526214881039149e+00 +1392 1 0.0 3.8542897695964712e+01 1.3525687945479747e+01 9.3075597138957207e+00 +1391 1 0.0 3.8506466652473144e+01 1.3479319006197565e+01 7.7580781542393673e+00 +5086 2 0.0 3.5413933430371465e+01 1.3783026998313046e+01 7.2927611229706342e+00 +5087 1 0.0 3.6350677404937130e+01 1.3965384168318712e+01 7.7296421146566523e+00 +4601 1 0.0 3.5248686445721084e+01 1.3987368215417590e+01 5.6929762789097991e+00 +2873 1 0.0 3.4107298875849928e+01 1.4981171496431049e+01 7.3860403200217961e+00 +5586 1 0.0 3.8400231836854552e+01 1.2306489611105688e+01 1.3359429404964008e+01 +2690 1 0.0 3.6425291415462084e+01 1.4077080528736731e+01 1.3671130474900465e+01 +2689 2 0.0 3.5764481501123868e+01 1.3563494728294753e+01 1.3240614025931889e+01 +3422 1 0.0 3.8500688585391067e+01 1.4837561202482270e+01 1.3948289847062746e+01 +3609 1 0.0 3.4100486164902570e+01 1.5005398401313165e+01 1.3643544573656571e+01 +4380 1 0.0 3.7360986563247359e+01 1.2116102894030512e+01 1.5926970838555338e+01 +2691 1 0.0 3.5776157870705461e+01 1.2658051640814888e+01 1.3580192015643147e+01 +8465 1 0.0 3.4185090374824931e+01 1.3517309032521919e+01 1.1544223482056090e+01 +5584 2 0.0 3.8445013425317150e+01 1.2615156213556540e+01 1.2419286588381039e+01 +5585 1 0.0 3.7502910529336141e+01 1.2695523698427884e+01 1.2246314770805272e+01 +4378 2 0.0 3.8051148432450340e+01 1.1635294974702809e+01 1.5221185769047301e+01 +3610 2 0.0 3.6844259465319723e+01 1.5418971839349780e+01 1.1240074910889287e+01 +5773 2 0.0 3.5938182322178868e+01 1.5343020803745825e+01 1.6101729790379967e+01 +3611 1 0.0 3.6119778467234077e+01 1.4728469160869645e+01 1.1168199244796639e+01 +7690 2 0.0 3.5728636478261294e+01 1.4863132083243272e+01 2.0640499755336400e+01 +6798 1 0.0 3.6307731122366981e+01 1.3835281479283786e+01 1.6777791613973868e+01 +7692 1 0.0 3.5257014579737792e+01 1.4029805732470177e+01 2.0898491903923077e+01 +2518 2 0.0 3.3934200416618104e+01 1.2977248099433544e+01 2.1800275285527608e+01 +6796 2 0.0 3.6434602978039074e+01 1.2913345120395713e+01 1.7035172803530145e+01 +6797 1 0.0 3.6481504176623780e+01 1.2818663523420588e+01 1.8004966080137265e+01 +4212 1 0.0 3.6488982595433448e+01 1.1539487490444582e+01 2.0522780105225490e+01 +4210 2 0.0 3.6719441220797563e+01 1.1783313749586739e+01 1.9588667072126526e+01 +1806 1 0.0 3.9047053596767661e+01 1.2036897828186762e+01 1.9359226171114980e+01 +7806 1 0.0 3.4443582668516761e+01 1.2196735116030297e+01 1.6656637900734285e+01 +3402 1 0.0 3.7023993746605051e+01 1.5402633485449060e+01 1.8932549569420846e+01 +122 1 0.0 3.8595512963545296e+01 1.5114895376333106e+01 2.6552587534414595e+01 +7849 2 0.0 3.8250885786150292e+01 1.2895975205802293e+01 2.4005000179650693e+01 +8125 2 0.0 3.3981049292571910e+01 1.5164544037613174e+01 2.5782781110848664e+01 +2924 1 0.0 3.6123875786283591e+01 1.2583140959755708e+01 2.7345160979968988e+01 +121 2 0.0 3.9248870434659864e+01 1.4569449129621400e+01 2.7105240839727067e+01 +3311 1 0.0 3.8280957778208716e+01 1.1714667348380329e+01 2.5282975667479576e+01 +7850 1 0.0 3.8973915899742991e+01 1.2797910006123038e+01 2.3322360969081991e+01 +8127 1 0.0 3.4648117321643483e+01 1.4799568246316204e+01 2.6457118969590127e+01 +7851 1 0.0 3.8111675214694628e+01 1.3895392017296032e+01 2.4214196857409647e+01 +1593 1 0.0 3.6527027487178806e+01 1.1543626923745839e+01 2.3095688029305887e+01 +2519 1 0.0 3.4506054144933223e+01 1.2352955267293884e+01 2.2186331253448653e+01 +157 2 0.0 3.5363897990928393e+01 1.2530204105339779e+01 3.2880949525117174e+01 +8313 1 0.0 3.8920532635513112e+01 1.2755682425901131e+01 3.1281191277230853e+01 +2465 1 0.0 3.8487366199460098e+01 1.4745861659107275e+01 2.8754164643140129e+01 +2466 1 0.0 3.7956815411550878e+01 1.4024430350100319e+01 3.0079616818109024e+01 +8138 1 0.0 3.4133174454133623e+01 1.2049484140658420e+01 2.8267842746756820e+01 +2464 2 0.0 3.7691645048618263e+01 1.4660858120248294e+01 2.9359306373731339e+01 +8312 1 0.0 3.7493527758975119e+01 1.2972856586454961e+01 3.2042890793768365e+01 +8311 2 0.0 3.8204550641278821e+01 1.3400606775315106e+01 3.1540861509667728e+01 +6695 1 0.0 3.4365201545782007e+01 1.3095834593335619e+01 3.1484696453060401e+01 +2925 1 0.0 3.6416009549188324e+01 1.3794455342021811e+01 2.8333662307475350e+01 +3833 1 0.0 3.9385412835045372e+01 1.4919123436028297e+01 3.2407676930123699e+01 +2923 2 0.0 3.5866233404335325e+01 1.3450124647010702e+01 2.7645010223581362e+01 +5548 2 0.0 3.6078116386709993e+01 1.2103816194137123e+01 3.7166737504976084e+01 +7518 1 0.0 3.7791951865006766e+01 1.4586458870994218e+01 3.4497586522106303e+01 +5550 1 0.0 3.6644885795701732e+01 1.2863403178139466e+01 3.7183711911592738e+01 +5549 1 0.0 3.5232644086255043e+01 1.2483894948700767e+01 3.7552427795556611e+01 +158 1 0.0 3.5659195240136690e+01 1.3378548571457838e+01 3.3345205207568796e+01 +7516 2 0.0 3.8030784975702659e+01 1.3985896915106995e+01 3.5245025255705428e+01 +7517 1 0.0 3.7424495258778215e+01 1.4305558200667212e+01 3.5916643098654873e+01 +7219 2 0.0 3.5896836247242653e+01 1.5303179364243881e+01 3.3849476926841447e+01 +2880 1 0.0 3.8161817847593433e+01 1.2069783008925702e+01 3.4585665379348939e+01 +3178 2 0.0 3.6900935890588201e+01 1.4965712343264356e+01 3.7785958429029378e+01 +3179 1 0.0 3.6484224320059674e+01 1.4819086874072134e+01 3.8693859715204297e+01 +3273 1 0.0 3.8756772714558707e+01 1.4756754687204547e+01 3.8078499786480862e+01 +159 1 0.0 3.5341805862179442e+01 1.1836293502809554e+01 3.3586079458730708e+01 +568 2 0.0 3.7639761382273768e+01 1.3374700217702859e+01 4.1887909810798305e+01 +569 1 0.0 3.7132812081921529e+01 1.3230885190760434e+01 4.2679602821613443e+01 +7415 1 0.0 3.4985102660571876e+01 1.3820506853974383e+01 4.0311493862614583e+01 +7414 2 0.0 3.5825508900270741e+01 1.3649342555041445e+01 3.9844927438942975e+01 +7416 1 0.0 3.6544880337396080e+01 1.3595544768361290e+01 4.0501283176423115e+01 +570 1 0.0 3.8106099397650041e+01 1.2559091597908933e+01 4.1746138703416520e+01 +8361 1 0.0 3.7844544824036724e+01 1.5222258530029684e+01 4.1774690303624425e+01 +617 1 0.0 3.9433135662618618e+01 1.4282167620090675e+01 4.1440198811871554e+01 +3073 2 0.0 3.6292716843242466e+01 1.1854813009969858e+01 4.3663448990522781e+01 +6487 2 0.0 3.4299633907205461e+01 1.8081592358941826e+01 6.0754223871637103e-01 +7369 2 0.0 3.7491559517241406e+01 1.8580098850243118e+01 3.3520396150927918e+00 +6593 1 0.0 3.9479891090498150e+01 1.5738041855724905e+01 2.1359120762628976e+00 +6488 1 0.0 3.5199615500473961e+01 1.8257280801289681e+01 2.7874488533060282e-01 +8021 1 0.0 3.7803747221398304e+01 1.7856092460681424e+01 -1.9647452436425014e-01 +6489 1 0.0 3.4392678415732064e+01 1.7805246943305306e+01 1.5357198124603788e+00 +3788 1 0.0 3.4918327681341488e+01 1.6072252782866475e+01 3.3669172953996394e+00 +8020 2 0.0 3.7267698576717912e+01 1.8485269429836457e+01 2.6220520368545042e-01 +7370 1 0.0 3.7792926939827566e+01 1.8419991755825873e+01 2.4290556704730646e+00 +7371 1 0.0 3.7590282316820698e+01 1.7747303957184236e+01 3.8600828999858496e+00 +1483 2 0.0 3.7730286238999540e+01 1.5923927605328394e+01 4.9059684230990870e+00 +3789 1 0.0 3.4326537529996763e+01 1.7462479937730748e+01 3.8982228896711231e+00 +3787 2 0.0 3.4463126342540050e+01 1.6940884868095566e+01 3.0558969755169714e+00 +8022 1 0.0 3.7626926053518886e+01 1.9375593771308704e+01 1.6830280311970625e-01 +7027 2 0.0 3.4300641690758169e+01 1.7283271640001480e+01 9.7937635713101567e+00 +97 2 0.0 3.8378099806557394e+01 1.7431373332784023e+01 7.3385513769800061e+00 +1478 1 0.0 3.5489679666016549e+01 1.8341435695179804e+01 8.0034217701458150e+00 +99 1 0.0 3.8422242781555944e+01 1.7152165872027776e+01 8.2646507272665328e+00 +7047 1 0.0 3.4141703509249950e+01 1.8763672270760079e+01 5.7981667852370471e+00 +98 1 0.0 3.7609857721166044e+01 1.8077229989425625e+01 7.3017462471998504e+00 +1484 1 0.0 3.8173881618014846e+01 1.6359241766769152e+01 5.7343209282063894e+00 +3612 1 0.0 3.7273084616788964e+01 1.5476742032357135e+01 1.0370384610645326e+01 +1477 2 0.0 3.6149362357811484e+01 1.8952356117171259e+01 7.5531486712108915e+00 +7028 1 0.0 3.4917415936726002e+01 1.6960671253025971e+01 1.0486587686537565e+01 +2062 2 0.0 3.4138914301988216e+01 1.7570773376103556e+01 1.6208219966378891e+01 +5774 1 0.0 3.6651456977199103e+01 1.5539050582824714e+01 1.5408435414839348e+01 +2118 1 0.0 3.7167292976690213e+01 1.9067788302795993e+01 1.5656681272476233e+01 +7341 1 0.0 3.9302599888856690e+01 1.7880729255617268e+01 1.2277836040442086e+01 +3421 2 0.0 3.8093736188209803e+01 1.5709957651721652e+01 1.3988848479937150e+01 +3423 1 0.0 3.7798174613902013e+01 1.5791547085207714e+01 1.3095119093952578e+01 +7386 1 0.0 3.4168840652816421e+01 1.7501023465618204e+01 1.3916322616838725e+01 +7384 2 0.0 3.4316712906574310e+01 1.8323261523387050e+01 1.3427332313282484e+01 +7385 1 0.0 3.4243485415848056e+01 1.8988961263519961e+01 1.4192179913878498e+01 +5775 1 0.0 3.5222407455264388e+01 1.6042116058932329e+01 1.5931449345708621e+01 +7340 1 0.0 3.9410369260814413e+01 1.7496145377444694e+01 1.3763085915998788e+01 +2116 2 0.0 3.7170800825669431e+01 1.8436620379157091e+01 1.6415735827089247e+01 +3400 2 0.0 3.7686881699019757e+01 1.5806688560676552e+01 1.8371122163807190e+01 +7691 1 0.0 3.4938455451173105e+01 1.5464834396094536e+01 2.0711899276078061e+01 +2859 1 0.0 3.8287910670686294e+01 1.8534917762428538e+01 2.0790544314671482e+01 +2857 2 0.0 3.8517537079959034e+01 1.7585811960644168e+01 2.0505336067741947e+01 +2117 1 0.0 3.8113531058032244e+01 1.8245085895692995e+01 1.6559053783463284e+01 +3401 1 0.0 3.7187249044735040e+01 1.5920151052359575e+01 1.7549797960231004e+01 +2591 1 0.0 3.9352810309324298e+01 1.5587453451118673e+01 1.8187634686281353e+01 +2858 1 0.0 3.8225971754275470e+01 1.7454402220415965e+01 1.9553685404011645e+01 +2063 1 0.0 3.4647698536026638e+01 1.8030359731408254e+01 1.6917965442469281e+01 +4281 1 0.0 3.9504441287332710e+01 1.6680636691754447e+01 2.1662954264139184e+01 +2532 1 0.0 3.7737425544666500e+01 1.7871388422002742e+01 2.5395039200821731e+01 +747 1 0.0 3.4440722730480971e+01 1.8404036880724220e+01 2.5539517225082534e+01 +8173 2 0.0 3.5228973706701986e+01 1.6222791081224024e+01 2.3322350284914634e+01 +2531 1 0.0 3.8967361199573666e+01 1.8820399834080423e+01 2.5407421240696173e+01 +65 1 0.0 3.4760561303089332e+01 1.8014257843624911e+01 2.2960346337193911e+01 +1913 1 0.0 3.8574291213463354e+01 1.6212544529075821e+01 2.3780754119727405e+01 +2530 2 0.0 3.7971565058951668e+01 1.8758175027516529e+01 2.5730433783490437e+01 +8175 1 0.0 3.5543541765851323e+01 1.5689635870678284e+01 2.2533252002567014e+01 +8174 1 0.0 3.4730121768204910e+01 1.5655570915573689e+01 2.3900501166180192e+01 +1914 1 0.0 3.7048944988809332e+01 1.6084514283157699e+01 2.4051579360051996e+01 +64 2 0.0 3.5008708001590911e+01 1.8924869337763901e+01 2.2658293604792895e+01 +1912 2 0.0 3.7922887701097487e+01 1.5916209067870856e+01 2.4426573634729618e+01 +8126 1 0.0 3.4083932879009161e+01 1.6134258516613929e+01 2.5890860861336304e+01 +66 1 0.0 3.4140540540071434e+01 1.9340396510256344e+01 2.2442006571579153e+01 +915 1 0.0 3.4639693330552419e+01 1.7194611429507347e+01 3.1467559971012982e+01 +913 2 0.0 3.4292596790126346e+01 1.7174927955006119e+01 3.2332733408993562e+01 +5569 2 0.0 3.8376886221347966e+01 1.6491067654019101e+01 3.1589202688305818e+01 +114 1 0.0 3.4050402314310915e+01 1.7796211153068455e+01 2.8626803011057838e+01 +5571 1 0.0 3.8325647520304386e+01 1.7418596338209937e+01 3.1307790745754943e+01 +5659 2 0.0 3.5114593356965656e+01 1.6491896458105632e+01 2.9501693734107441e+01 +5661 1 0.0 3.6041603480057503e+01 1.6108998503151071e+01 2.9555970025268671e+01 +7305 1 0.0 3.8633909139110436e+01 1.8877542587892105e+01 2.9329101060478770e+01 +5570 1 0.0 3.8169388405431683e+01 1.5971720155139415e+01 3.0759313288061456e+01 +5660 1 0.0 3.4607937566185470e+01 1.5691573272301341e+01 2.9777021883151175e+01 +7303 2 0.0 3.8882198587961341e+01 1.8611945486596870e+01 2.8437914617399006e+01 +113 1 0.0 3.3983663439920242e+01 1.9351411273255916e+01 2.8881845415993670e+01 +7304 1 0.0 3.8088727907368593e+01 1.8737590083721443e+01 2.7962021211606064e+01 +4054 2 0.0 3.9010760910508310e+01 1.7946428078070561e+01 3.4626376075885844e+01 +1604 1 0.0 3.5825360175691443e+01 1.7290415129934917e+01 3.6474310957663675e+01 +4982 1 0.0 3.4536796090849855e+01 1.8220400280362675e+01 3.5010151522855523e+01 +1603 2 0.0 3.5003737245439240e+01 1.6995483447554168e+01 3.5992302083730721e+01 +3704 1 0.0 3.7721615542487228e+01 1.8597537687961122e+01 3.7471338002953630e+01 +4981 2 0.0 3.4454638124878940e+01 1.8940269248328498e+01 3.4289744143522213e+01 +1605 1 0.0 3.4402652722239253e+01 1.6777389699853963e+01 3.6731675651987729e+01 +4983 1 0.0 3.4327381110929949e+01 1.8523224072305574e+01 3.3413074638149638e+01 +3703 2 0.0 3.7043987171675148e+01 1.7906650164626488e+01 3.7729579758635225e+01 +4056 1 0.0 3.8866085438684998e+01 1.8693597106136757e+01 3.5248096593126093e+01 +4055 1 0.0 3.8136919749373277e+01 1.7939037490277340e+01 3.4208120437793127e+01 +3180 1 0.0 3.7024535216708124e+01 1.5926751851387603e+01 3.7594383856622201e+01 +3705 1 0.0 3.6732893178916001e+01 1.8369900309825070e+01 3.8530374146148560e+01 +7220 1 0.0 3.5419683349912724e+01 1.5600213498522672e+01 3.4602564046819268e+01 +7221 1 0.0 3.5999562994053157e+01 1.6219034340974837e+01 3.3363420602953610e+01 +1134 1 0.0 3.5989673301870468e+01 1.6611389590209960e+01 4.1552185666829430e+01 +8360 1 0.0 3.8418999328275639e+01 1.6734462408393842e+01 4.1776726425588294e+01 +5475 1 0.0 3.4351685437628568e+01 1.6858555099930587e+01 3.9116161213401611e+01 +1132 2 0.0 3.5118144461717925e+01 1.6965340848305548e+01 4.1280825625357934e+01 +4466 1 0.0 3.9481159711278451e+01 1.9004883739598565e+01 4.1840404319640115e+01 +8359 2 0.0 3.7640506269455891e+01 1.6158468922162239e+01 4.1946498849139701e+01 +1133 1 0.0 3.4553197052046606e+01 1.7062977679228876e+01 4.2112739707127702e+01 +6627 1 0.0 3.5888036776013124e+01 1.8329996154462677e+01 4.0627351563969285e+01 +8170 2 0.0 3.3881185640794463e+01 1.5701923116615539e+01 4.3832992543774978e+01 +6625 2 0.0 3.6030547754556174e+01 1.9149470979142002e+01 4.0080736188749228e+01 +8172 1 0.0 3.4289508240059128e+01 1.6471785327633249e+01 4.4230002379106125e+01 +4185 1 0.0 3.8894002420780645e+01 1.9920685360921787e+01 4.1915544486630312e+00 +2545 2 0.0 3.4511087126361303e+01 2.1723148888493494e+01 9.9610509496718480e-01 +7661 1 0.0 3.7445870255538232e+01 2.2685108132706304e+01 2.4562252806722413e+00 +4183 2 0.0 3.9149858415153652e+01 2.0759094106665380e+01 4.5413158269158442e+00 +7573 2 0.0 3.5414567466603799e+01 2.0799886345846460e+01 3.9021882716755272e+00 +2546 1 0.0 3.4298965447724477e+01 2.2654886314159537e+01 8.9914442534977357e-01 +7575 1 0.0 3.6072425780801282e+01 2.0095525339489548e+01 3.9109733493216448e+00 +7660 2 0.0 3.8092811047600186e+01 2.2244618239394235e+01 1.9018762371343003e+00 +7574 1 0.0 3.5735670652023941e+01 2.1751106860146077e+01 3.8770674366685558e+00 +4184 1 0.0 3.9417831636296434e+01 2.1323842766790055e+01 3.7404162149257045e+00 +2547 1 0.0 3.4918533328880862e+01 2.1499747444172915e+01 1.8313726533989856e+00 +7662 1 0.0 3.7938324759230156e+01 2.2713854235997879e+01 1.0661059496495726e+00 +1529 1 0.0 3.5822970114381206e+01 2.2395379358319939e+01 7.6437352271666681e+00 +4944 1 0.0 3.6292568833433101e+01 2.0907215071780211e+01 1.0137670569743692e+01 +1530 1 0.0 3.7009228457944353e+01 2.3294382012843421e+01 7.0763799251302606e+00 +4943 1 0.0 3.7497269798723792e+01 2.1431809793196770e+01 9.3239317161367730e+00 +2564 1 0.0 3.5087214029321203e+01 2.3263657270538083e+01 1.0406066523014271e+01 +1528 2 0.0 3.6070849947281175e+01 2.3007844257440642e+01 6.9589180884268478e+00 +1479 1 0.0 3.6359264412064988e+01 1.9638112157778529e+01 8.1941514115665885e+00 +4942 2 0.0 3.6661008654303295e+01 2.0964595829235083e+01 9.2170173435258782e+00 +4145 1 0.0 3.4467635162870693e+01 2.0983480452462494e+01 5.4233353431572100e+00 +4146 1 0.0 3.3999844550794634e+01 2.1177469760161316e+01 6.9826204187542702e+00 +1201 2 0.0 3.3885966022985848e+01 2.2625241420857652e+01 9.1446597175567046e+00 +4735 2 0.0 3.5820137167458128e+01 2.0628265155057861e+01 1.1858790307693074e+01 +1990 2 0.0 3.7625838096830300e+01 2.0200684136576811e+01 1.3915838243673779e+01 +4783 2 0.0 3.5749177776709473e+01 2.2823820993883885e+01 1.5821967461248775e+01 +4737 1 0.0 3.5006577456943596e+01 2.1164500493999945e+01 1.1915440565440901e+01 +2896 2 0.0 3.4429729670169380e+01 2.0484029930967946e+01 1.5607580496089433e+01 +1992 1 0.0 3.6713915827057271e+01 2.0139266189207913e+01 1.3419943961692795e+01 +7358 1 0.0 3.8825425027789549e+01 2.1365174259717836e+01 1.1607260778322280e+01 +2898 1 0.0 3.4786153032771161e+01 2.1379222940365729e+01 1.5489942554879322e+01 +1991 1 0.0 3.8159714351196804e+01 1.9535064383874687e+01 1.3484457443671609e+01 +7971 1 0.0 3.8744283916081045e+01 2.3131142219252538e+01 1.3732065465077358e+01 +4736 1 0.0 3.5356258560744621e+01 1.9791357152530136e+01 1.1736125240159483e+01 +3082 2 0.0 3.7970243049183416e+01 2.2113819799508672e+01 1.7705771347586978e+01 +5373 1 0.0 3.6907289021537288e+01 2.1764119100320599e+01 1.9041150375829169e+01 +5371 2 0.0 3.6158328360963537e+01 2.1480611715373239e+01 1.9686148776197676e+01 +5372 1 0.0 3.5570563269013370e+01 2.2215641294152093e+01 1.9800364226536857e+01 +2897 1 0.0 3.4828912153628949e+01 2.0275357514257440e+01 1.6532284070655948e+01 +7352 1 0.0 3.6957432624652014e+01 2.0539946129316064e+01 2.1013806659946646e+01 +7351 2 0.0 3.7466358627613694e+01 1.9965247249065662e+01 2.1692826569784291e+01 +3084 1 0.0 3.8803116507603939e+01 2.1610269615000199e+01 1.7467268756640628e+01 +3083 1 0.0 3.7381001015147213e+01 2.1932946894283226e+01 1.6966315383043433e+01 +1263 1 0.0 3.5229927118456217e+01 2.0210180292097821e+01 1.8713555392090413e+01 +1261 2 0.0 3.5206283537446090e+01 1.9479214650305753e+01 1.8056352479067428e+01 +1262 1 0.0 3.6084045162626694e+01 1.9432099633323343e+01 1.7671607965711843e+01 +7353 1 0.0 3.6697232206542331e+01 1.9514303785956049e+01 2.2093522285230115e+01 +8155 2 0.0 3.9343389306199825e+01 2.0983863861390020e+01 2.3566347783684314e+01 +8156 1 0.0 3.8805935750880487e+01 2.0641667502413760e+01 2.2813472558894748e+01 +4104 1 0.0 3.9079891442878427e+01 2.1876200632872163e+01 2.5578399000503826e+01 +4102 2 0.0 3.8923916657065256e+01 2.2395717956583461e+01 2.6378547194634791e+01 +4970 1 0.0 3.5531959574300778e+01 1.9702341820606819e+01 2.4316474664682904e+01 +8069 1 0.0 3.7154484911783534e+01 2.2875157312577635e+01 2.6907047229794543e+01 +4540 2 0.0 3.3929516099780599e+01 2.1721802111456952e+01 2.6480721721496334e+01 +8070 1 0.0 3.5580679162851816e+01 2.2877489887118408e+01 2.6751294078981349e+01 +4971 1 0.0 3.6683419998929317e+01 1.9737049206369836e+01 2.5215907154521684e+01 +4541 1 0.0 3.4309698724571376e+01 2.0856304728890315e+01 2.6718302148674947e+01 +4969 2 0.0 3.5783804594453343e+01 2.0080135771539993e+01 2.5139094681061170e+01 +5706 1 0.0 3.3983437563378672e+01 2.2702870975964032e+01 2.2565228262341506e+01 +5542 2 0.0 3.5048273317527482e+01 2.0698004704775187e+01 2.9687424790261943e+01 +5544 1 0.0 3.5780758088053609e+01 2.0152252760310414e+01 3.0091251760704420e+01 +5543 1 0.0 3.5510545197498885e+01 2.1331417118940330e+01 2.9098039820095554e+01 +412 2 0.0 3.7713615137844251e+01 1.9781962557185462e+01 3.0815899009350456e+01 +413 1 0.0 3.8361595770981104e+01 2.0535569859368120e+01 3.1050876385636190e+01 +414 1 0.0 3.7280597856591470e+01 1.9673560999594073e+01 3.1672654549341388e+01 +4692 1 0.0 3.9457225912983510e+01 2.3281064987178247e+01 3.0376762717104345e+01 +5221 2 0.0 3.6880458476721309e+01 2.0149533358083154e+01 3.3435288027887964e+01 +4750 2 0.0 3.8922791179629385e+01 1.9597749072407954e+01 3.6877218980779446e+01 +6624 1 0.0 3.5703770798296411e+01 2.1617148875112036e+01 3.6090744773856713e+01 +4752 1 0.0 3.8828415114295993e+01 2.0579483400355969e+01 3.7017358216195021e+01 +6623 1 0.0 3.6048220335410008e+01 2.0406145506641160e+01 3.6893144688481101e+01 +1368 1 0.0 3.7413667994647490e+01 2.2174702769919303e+01 3.8585934481314411e+01 +6622 2 0.0 3.5327407734215200e+01 2.0781380558939102e+01 3.6469800998176424e+01 +1366 2 0.0 3.7766010348605690e+01 2.1960783610255088e+01 3.7638950894391755e+01 +5223 1 0.0 3.6798963548333603e+01 2.1096317882072665e+01 3.3595965530669986e+01 +1367 1 0.0 3.7840441043506210e+01 2.2838572691953900e+01 3.7207767474223004e+01 +5222 1 0.0 3.5998302355770065e+01 1.9815252315174963e+01 3.3722182689318842e+01 +1904 1 0.0 3.5086098791021193e+01 2.2994392822983784e+01 3.3973427662496960e+01 +927 1 0.0 3.4077360835945868e+01 2.0531352941033617e+01 3.7821578656744663e+01 +1903 2 0.0 3.5998348370677775e+01 2.2940069739241039e+01 3.4384672322755549e+01 +5111 1 0.0 3.6651336831218565e+01 2.1031463104556686e+01 4.0564925682731044e+01 +5110 2 0.0 3.6631551715173821e+01 2.2036001524093731e+01 4.0402158088778478e+01 +1655 1 0.0 3.7962073438148352e+01 2.0644051236882742e+01 4.2903245251072164e+01 +5112 1 0.0 3.5698235591358120e+01 2.2249320556518235e+01 4.0452231283223199e+01 +3270 1 0.0 3.5328705060078974e+01 2.1451224666647487e+01 4.2558821989667990e+01 +2581 2 0.0 3.3962817369527848e+01 2.2996782707394530e+01 4.0507467329988557e+01 +6626 1 0.0 3.5211716724147593e+01 1.9620004453938378e+01 3.9785396521703476e+01 +3268 2 0.0 3.5996112322577375e+01 2.1208174300217408e+01 4.3202323177561766e+01 +3269 1 0.0 3.5540707749317242e+01 2.0883239859714820e+01 4.3946539382322413e+01 +1656 1 0.0 3.9217245160201223e+01 2.1384027117278261e+01 4.2419958684021694e+01 +1654 2 0.0 3.8915700196213784e+01 2.0647115655178698e+01 4.2978950021076457e+01 +2985 1 0.0 3.8010562261717375e+01 2.3179887257410719e+01 4.1165730379799967e+01 +2351 1 0.0 3.5636309218390601e+01 2.3095695430605240e+01 4.3717255602966645e+01 +4414 2 0.0 3.7471980325063974e+01 2.6625254794646953e+01 3.9520935573931046e+00 +962 1 0.0 3.8045412901417102e+01 2.5726412469314912e+01 1.2434398506890881e-01 +253 2 0.0 3.6311869351980910e+01 2.3676664269443965e+01 4.1202958194135766e+00 +4415 1 0.0 3.7761777567690970e+01 2.6753983013117765e+01 2.9973079828406575e+00 +4416 1 0.0 3.7011737904504962e+01 2.5745066257213065e+01 3.9624822362269025e+00 +967 2 0.0 3.5244849324506006e+01 2.6602657329969922e+01 9.3768245857632215e-03 +254 1 0.0 3.6280147119468246e+01 2.3618346877358775e+01 5.1218777159440156e+00 +968 1 0.0 3.5824788652381002e+01 2.5794286271804392e+01 -1.6029847489567650e-02 +255 1 0.0 3.5454588625058214e+01 2.4176878543880793e+01 3.9078873134529752e+00 +604 2 0.0 3.9197834009878150e+01 2.6642516493051371e+01 1.0759691515859346e+00 +1164 1 0.0 3.9373489737689795e+01 2.5120128425190636e+01 4.2582695102890353e+00 +2196 1 0.0 3.3867900093536882e+01 2.6246516180583871e+01 4.5689469085831664e+00 +4870 2 0.0 3.8901840529293359e+01 2.3368630525621661e+01 7.4215750776427871e+00 +2565 1 0.0 3.6285431088041172e+01 2.4287271662186107e+01 1.0501000166878839e+01 +4871 1 0.0 3.9303088811679878e+01 2.3824364732772825e+01 6.6623339521853024e+00 +6656 1 0.0 3.8667332640173470e+01 2.6098663760247831e+01 9.8587090924407352e+00 +2797 2 0.0 3.5091834956027597e+01 2.6662355375184021e+01 7.8046350327052156e+00 +2799 1 0.0 3.4622602672281218e+01 2.6612924728625320e+01 6.9288483915734842e+00 +3244 2 0.0 3.7317560191512641e+01 2.5259979715000579e+01 9.2615140965992335e+00 +3246 1 0.0 3.7758787059206995e+01 2.4737137749326219e+01 8.5268345341385938e+00 +3245 1 0.0 3.6650548033622485e+01 2.5824142821416377e+01 8.7554717561190678e+00 +2798 1 0.0 3.4317368855145588e+01 2.6626401035377249e+01 8.4175782351497546e+00 +2563 2 0.0 3.5567604913149964e+01 2.3895869015834599e+01 1.0969230555448846e+01 +292 2 0.0 3.4103285766453290e+01 2.6984192237047477e+01 1.5170260790314963e+01 +4240 2 0.0 3.6749390599013573e+01 2.3863163226934052e+01 1.3606586968637156e+01 +4242 1 0.0 3.6348004746955311e+01 2.3695971000259650e+01 1.2748263510424310e+01 +4241 1 0.0 3.6997097043346194e+01 2.4837728702240433e+01 1.3506545171645840e+01 +8539 2 0.0 3.9285904271651710e+01 2.6585155122692555e+01 1.5946209249755359e+01 +5236 2 0.0 3.8133059895837221e+01 2.6462415618503130e+01 1.3027016957087168e+01 +5238 1 0.0 3.8029296404449035e+01 2.7016350570749452e+01 1.3807093955228718e+01 +294 1 0.0 3.4558187084257817e+01 2.6360153126161990e+01 1.5765523262940313e+01 +5237 1 0.0 3.7489619272348619e+01 2.6844095123714254e+01 1.2386291554763906e+01 +4784 1 0.0 3.5997121544876073e+01 2.3351248332328492e+01 1.4989455341161587e+01 +7688 1 0.0 3.3954181724749446e+01 2.5233119554099080e+01 1.0882656503904885e+01 +4808 1 0.0 3.6754531812418250e+01 2.6660707115907957e+01 1.9656392691815235e+01 +5123 1 0.0 3.8436936238945805e+01 2.5253964735550603e+01 1.8499771683809215e+01 +3281 1 0.0 3.5467565360858792e+01 2.4998372478349758e+01 1.8181919592025526e+01 +5122 2 0.0 3.9089980077020471e+01 2.4717898798331273e+01 1.7939848321556500e+01 +943 2 0.0 3.7608962068011365e+01 2.4283160456487987e+01 2.1675321950546024e+01 +5408 1 0.0 3.4824537597718432e+01 2.6635245687191119e+01 2.1173865321043383e+01 +3280 2 0.0 3.4849068005232802e+01 2.4903325535581079e+01 1.7390194615493684e+01 +5407 2 0.0 3.4163786161623626e+01 2.6001488559423620e+01 2.1567499518777304e+01 +5124 1 0.0 3.8750387100146028e+01 2.3841832371333478e+01 1.8129174958740929e+01 +4807 2 0.0 3.6825866378792036e+01 2.5686196147195346e+01 1.9441850103939966e+01 +4809 1 0.0 3.6812228056460526e+01 2.5182101650595083e+01 2.0250848840086626e+01 +6573 1 0.0 3.4455766155147309e+01 2.4364060594233848e+01 2.1084964787377011e+01 +6571 2 0.0 3.4318029346521584e+01 2.3470650652420183e+01 2.0672696689788165e+01 +945 1 0.0 3.7330333431160994e+01 2.3345706058278068e+01 2.1519667182065756e+01 +3282 1 0.0 3.4040774127821521e+01 2.4826621291141890e+01 1.7927693950820053e+01 +62 1 0.0 3.9530496744606474e+01 2.3805202549168634e+01 2.1782351558742590e+01 +8541 1 0.0 3.9239751413334332e+01 2.5755442829679168e+01 1.6481960419747729e+01 +4785 1 0.0 3.5427223154768633e+01 2.3502251536133858e+01 1.6445431064245533e+01 +7633 2 0.0 3.6402997565562899e+01 2.4178359765816328e+01 2.4191697799945764e+01 +6853 2 0.0 3.8807254850688423e+01 2.5281337949538624e+01 2.5801328072599905e+01 +6854 1 0.0 3.8255766971196962e+01 2.5895228289553902e+01 2.6312061402286936e+01 +944 1 0.0 3.7296507686356591e+01 2.4338843170171838e+01 2.2622108003060880e+01 +7635 1 0.0 3.6574008584503034e+01 2.4029923189181826e+01 2.5120943161433690e+01 +7634 1 0.0 3.5693120143448198e+01 2.3501996468663965e+01 2.4003603574920792e+01 +6855 1 0.0 3.9550952995131183e+01 2.5838120240241697e+01 2.5472741188389229e+01 +5409 1 0.0 3.4060204450613355e+01 2.6274019218958735e+01 2.2510697010376830e+01 +1167 1 0.0 3.7909419966298529e+01 2.7033662811171300e+01 2.3241876778010322e+01 +6117 1 0.0 3.5024775324561084e+01 2.7082486966024899e+01 2.5416223993792475e+01 +8068 2 0.0 3.6352529050918029e+01 2.3446897397016571e+01 2.6982849307032957e+01 +4103 1 0.0 3.9070347382309500e+01 2.3348652147988442e+01 2.6098089703517683e+01 +5394 1 0.0 3.9025849213493935e+01 2.4447031107769174e+01 3.2650842394791653e+01 +5574 1 0.0 3.6630728321705270e+01 2.4531803775662507e+01 3.1855256360351436e+01 +5573 1 0.0 3.7187978506063082e+01 2.5801728246903167e+01 3.2608836584195402e+01 +8101 2 0.0 3.5615836554635003e+01 2.3825291725454417e+01 3.0563252863659738e+01 +8103 1 0.0 3.5415807109691237e+01 2.4355733737262355e+01 2.9794763243603423e+01 +5572 2 0.0 3.7092094289246781e+01 2.4781177219940872e+01 3.2692127419415016e+01 +151 2 0.0 3.5535595609252560e+01 2.5656797394201504e+01 2.8212540088924893e+01 +153 1 0.0 3.4524414890490618e+01 2.5777604850338452e+01 2.8044191549718686e+01 +8102 1 0.0 3.4727506483927371e+01 2.3664218422335615e+01 3.0980894763506335e+01 +6576 1 0.0 3.6757038808707243e+01 2.6964261941390195e+01 2.8917970355776330e+01 +152 1 0.0 3.5838373151231011e+01 2.4879870613373630e+01 2.7648601505642588e+01 +6328 2 0.0 3.5379980386469498e+01 2.5655259469233535e+01 3.8376983982168781e+01 +3795 1 0.0 3.6868747141267932e+01 2.5045556759323581e+01 3.7024791231487356e+01 +1905 1 0.0 3.6563368545736402e+01 2.3625563412518797e+01 3.3860252780098619e+01 +3794 1 0.0 3.7033434207065234e+01 2.4175304609848869e+01 3.5738556501615932e+01 +3793 2 0.0 3.7561034203924329e+01 2.4646266343160494e+01 3.6449642131593052e+01 +2979 1 0.0 3.8196689182640959e+01 2.6681961088010379e+01 3.6887297152691573e+01 +7419 1 0.0 3.4301918335501760e+01 2.5955690709476318e+01 3.3522156912575539e+01 +6330 1 0.0 3.4666931086362460e+01 2.5345047523305801e+01 3.7861413916405681e+01 +2350 2 0.0 3.4847973285692426e+01 2.3674080267370570e+01 4.3521998831842964e+01 +1612 2 0.0 3.6392818791397019e+01 2.5413677517586006e+01 4.1884440968045666e+01 +963 1 0.0 3.7353530311929603e+01 2.5346709963809111e+01 4.3332528665103894e+01 +1613 1 0.0 3.7186571728040875e+01 2.5265976620731273e+01 4.1309769525050498e+01 +2352 1 0.0 3.5147922406212963e+01 2.4216376755457620e+01 4.2775376163459740e+01 +1614 1 0.0 3.6149719502675083e+01 2.6318667582992301e+01 4.1647088912655889e+01 +6329 1 0.0 3.5097101260645132e+01 2.5601561060180220e+01 3.9278303084615089e+01 +2983 2 0.0 3.8537000460391482e+01 2.3982055996995822e+01 4.1245287276510453e+01 +2984 1 0.0 3.9097959870458361e+01 2.3941825315266538e+01 4.2055925167041792e+01 +961 2 0.0 3.7481811691043205e+01 2.5098659723035631e+01 4.4284564431475047e+01 +7545 1 0.0 3.6722484321443815e+01 2.8487088981614157e+01 4.3322993416475244e+00 +6412 2 0.0 3.6350112367787581e+01 3.0919568369326129e+01 2.0146298419673760e+00 +6413 1 0.0 3.6505698821893837e+01 3.0351468016126500e+01 2.7693094198722279e+00 +6414 1 0.0 3.6865246703446168e+01 3.0595773942174603e+01 1.2419498390382018e+00 +7543 2 0.0 3.6247821998932018e+01 2.9387515505154898e+01 4.3100675093420717e+00 +4135 2 0.0 3.8331804832247663e+01 3.0403003768428437e+01 5.5269686642274163e-03 +7544 1 0.0 3.6548635755155253e+01 2.9825095121591886e+01 5.1097645641293523e+00 +7362 1 0.0 3.4037295852641755e+01 2.7958986626626146e+01 1.6666962973740529e+00 +4556 1 0.0 3.9065065392228959e+01 3.0028158023422424e+01 4.9621891788395036e+00 +969 1 0.0 3.5843150997827131e+01 2.7357539681391387e+01 -3.2119506303045836e-01 +606 1 0.0 3.9459352920963816e+01 2.7538242820420933e+01 1.4522021995585432e+00 +2195 1 0.0 3.4310380945708708e+01 2.7752166944577809e+01 4.6382991170366488e+00 +3631 2 0.0 3.7409980957754073e+01 2.8709467279837337e+01 1.0788116567613720e+01 +167 1 0.0 3.7256578792610540e+01 3.0206762997433913e+01 6.9791084500807079e+00 +3053 1 0.0 3.6517571892853113e+01 2.8094025685986693e+01 7.7947396271421567e+00 +3632 1 0.0 3.7389610178654827e+01 2.8525072165374176e+01 9.8114220130651582e+00 +166 2 0.0 3.7559084929613931e+01 3.0964444000108340e+01 6.3543153923111770e+00 +3054 1 0.0 3.7981889433902808e+01 2.7869386207543911e+01 7.3104056931653929e+00 +3052 2 0.0 3.7383521499479578e+01 2.8520366973562467e+01 7.6803464117391229e+00 +879 1 0.0 3.9491401276084787e+01 3.1095351012395099e+01 9.5079461412392856e+00 +878 1 0.0 3.9331141702924960e+01 3.0854851535535946e+01 8.0113191262022845e+00 +293 1 0.0 3.4810985302727666e+01 2.7620427122276610e+01 1.4936679352995945e+01 +6559 2 0.0 3.8655180270903841e+01 2.9489558771674368e+01 1.4017982460237384e+01 +6560 1 0.0 3.7708000728249075e+01 2.9316883189505710e+01 1.4214194217202374e+01 +6561 1 0.0 3.9074608138801651e+01 2.9983815714278503e+01 1.4810374050020172e+01 +3633 1 0.0 3.8099779646592431e+01 2.9370003387565298e+01 1.0894353120187139e+01 +5892 1 0.0 3.8924498759533321e+01 3.0807458978986674e+01 1.2398451979503562e+01 +1708 2 0.0 3.6166333507671602e+01 2.9131856962401223e+01 1.5420175856255973e+01 +4033 2 0.0 3.4649626273080571e+01 2.9057490203025377e+01 1.1890308272034833e+01 +4034 1 0.0 3.4161495590539793e+01 2.8367056512771917e+01 1.1379849640333761e+01 +1709 1 0.0 3.6493201774885542e+01 2.8591546975906446e+01 1.6152698834043793e+01 +4035 1 0.0 3.5592019953721028e+01 2.9118637043254093e+01 1.1679103015368375e+01 +1710 1 0.0 3.5440260171879693e+01 2.9595120786129382e+01 1.5865006013370049e+01 +1928 1 0.0 3.4511011448048350e+01 3.0935354329896441e+01 1.7282697626984831e+01 +5691 1 0.0 3.7944923080137151e+01 2.8935958408572940e+01 1.8294009019796185e+01 +1694 1 0.0 3.8542465608675862e+01 3.1173825134849046e+01 1.9401656051707903e+01 +1266 1 0.0 3.5622026579918639e+01 2.9000569355333578e+01 2.0373972837546944e+01 +1927 2 0.0 3.4215042283864527e+01 3.0161102887886369e+01 1.6797404854536708e+01 +5690 1 0.0 3.8204244945512727e+01 2.7880548947928748e+01 1.7259368705386610e+01 +5689 2 0.0 3.7478683578353312e+01 2.8231897642626329e+01 1.7754879868306382e+01 +1264 2 0.0 3.5866282478883967e+01 2.8201048210775586e+01 2.0844408798115595e+01 +1693 2 0.0 3.8740025757896326e+01 3.0216834133493212e+01 1.9423325014006345e+01 +1695 1 0.0 3.8820542939105422e+01 3.0137137994639396e+01 2.0393039870123150e+01 +1265 1 0.0 3.6461079287076238e+01 2.8345690455439716e+01 2.1589350036571542e+01 +1166 1 0.0 3.7140768916029678e+01 2.7862965323012762e+01 2.4287557037100200e+01 +6115 2 0.0 3.5547280965844656e+01 2.7792181637454455e+01 2.5854104133150322e+01 +5686 2 0.0 3.9140156879312791e+01 3.0177380342407762e+01 2.2417552905800679e+01 +5688 1 0.0 3.8933060723510266e+01 3.0894123659046109e+01 2.3017311633589745e+01 +3442 2 0.0 3.4265554127477316e+01 3.0046547172139014e+01 2.6849152538260686e+01 +5687 1 0.0 3.8849911117291072e+01 2.9384268788284491e+01 2.2915814808741455e+01 +3444 1 0.0 3.4522966450437217e+01 2.9154881106956598e+01 2.6426746503425779e+01 +1165 2 0.0 3.7677449401246477e+01 2.7905730321862233e+01 2.3480324508508474e+01 +8063 1 0.0 3.5259109466427020e+01 3.0908964999686056e+01 2.3723534061201601e+01 +6258 1 0.0 3.6224316882427466e+01 3.1206574254386275e+01 2.6996765918660635e+01 +8064 1 0.0 3.4034174024212000e+01 3.0888815676939316e+01 2.2834065683623319e+01 +6116 1 0.0 3.5935172662820051e+01 2.7359687572081519e+01 2.6675878166859839e+01 +3539 1 0.0 3.5680306639037468e+01 3.1025676269079820e+01 2.9853869941874738e+01 +4844 1 0.0 3.9023533840534135e+01 2.9790567192718907e+01 3.1702456218259638e+01 +4843 2 0.0 3.9276420363174715e+01 2.9095044296211569e+01 3.2349498123240693e+01 +993 1 0.0 3.5477772111365077e+01 2.8988079727639136e+01 3.2733723093192765e+01 +6574 2 0.0 3.7036405430036019e+01 2.7758951546094238e+01 2.9436263254603201e+01 +3540 1 0.0 3.6448444254665318e+01 2.9859720756811203e+01 2.9287207908604092e+01 +4059 1 0.0 3.7688031171806585e+01 2.8099410858691229e+01 3.2529641923991321e+01 +3538 2 0.0 3.6517421528024975e+01 3.0778265678454737e+01 2.9461342375605703e+01 +6575 1 0.0 3.7949063348805154e+01 2.7914403014865261e+01 2.9244017598146709e+01 +4058 1 0.0 3.6896444402214996e+01 2.7675996242963528e+01 3.1279508099944106e+01 +4057 2 0.0 3.6853239565761051e+01 2.7700930730747043e+01 3.2298608550494905e+01 +2558 1 0.0 3.7791242430511154e+01 3.1202132006494111e+01 3.0301085019698043e+01 +2568 1 0.0 3.9527498626381366e+01 2.8984452817544788e+01 2.7659967357523598e+01 +992 1 0.0 3.5214904562768695e+01 2.9791845389330312e+01 3.4022295503406127e+01 +4224 1 0.0 3.5619254883369692e+01 2.8971714748387139e+01 3.7848032836439899e+01 +4222 2 0.0 3.6096397737467612e+01 2.8407712397093675e+01 3.8533925590962014e+01 +4845 1 0.0 3.9244187343081961e+01 2.9423884113556014e+01 3.3286466037179409e+01 +6538 2 0.0 3.6178047858951764e+01 3.0235592902205813e+01 3.5264493825991593e+01 +6390 1 0.0 3.8932034384478612e+01 2.8588602924121322e+01 3.5631019880041308e+01 +7418 1 0.0 3.4322887008500267e+01 2.7297469689384361e+01 3.4246965235750537e+01 +2977 2 0.0 3.8393956940367168e+01 2.7650822911937723e+01 3.6974593716571334e+01 +6540 1 0.0 3.6953596757769773e+01 2.9692498517834984e+01 3.5538226607738707e+01 +388 2 0.0 3.4033664946273980e+01 2.9584350654532084e+01 3.7145631629898247e+01 +390 1 0.0 3.4283113675445470e+01 3.0126703696969631e+01 3.6382769260248978e+01 +6539 1 0.0 3.6666154147037233e+01 3.0956453796373342e+01 3.4776865842650892e+01 +2978 1 0.0 3.7600555559627672e+01 2.7951906180417009e+01 3.7452897846106140e+01 +4223 1 0.0 3.5749608808279405e+01 2.7517269879226028e+01 3.8491490475869355e+01 +991 2 0.0 3.4703982499958606e+01 2.9365836580211536e+01 3.3225585844121241e+01 +7294 2 0.0 3.6304566893034561e+01 2.8276883796708784e+01 4.1264689884615308e+01 +4689 1 0.0 3.5566492890666296e+01 2.9005352075334986e+01 4.2740951273707680e+01 +7295 1 0.0 3.6247432043832795e+01 2.8633013707626471e+01 4.0337767895443676e+01 +4687 2 0.0 3.5186131995238576e+01 2.9313638948209384e+01 4.3645427191512454e+01 +4137 1 0.0 3.8536437155925327e+01 2.9528898081774503e+01 4.4259174226950890e+01 +7296 1 0.0 3.7151497282800932e+01 2.8618455609429166e+01 4.1631282727633149e+01 +4688 1 0.0 3.5470143681093759e+01 3.0223475622601239e+01 4.3867939173982478e+01 +4444 2 0.0 3.8892962389453956e+01 2.8968440967961520e+01 4.2305432095301754e+01 +4446 1 0.0 3.9538053034445731e+01 2.9640073467177526e+01 4.1909649892809156e+01 +4136 1 0.0 3.7830767123341005e+01 3.0863100167857070e+01 4.3962200306677829e+01 +4445 1 0.0 3.9380878007632418e+01 2.8050778263726208e+01 4.2210987599658466e+01 +5244 1 0.0 3.7602078104774584e+01 3.2259777767325346e+01 1.9021322315034181e+00 +5242 2 0.0 3.7870761868892025e+01 3.3179179219700629e+01 2.1308122601158765e+00 +1049 1 0.0 3.6392402480679955e+01 3.4090880751852765e+01 2.6771809310767511e+00 +5243 1 0.0 3.8529132707109440e+01 3.3467035339325740e+01 1.5172344916165619e+00 +5420 1 0.0 3.8886597002086901e+01 3.3697719464736039e+01 3.9186608861656111e+00 +1048 2 0.0 3.5994434497356259e+01 3.4786889642988818e+01 3.2337164437751147e+00 +1050 1 0.0 3.5071652516120523e+01 3.4508214875818609e+01 3.4504751437734664e+00 +7202 1 0.0 3.4652206765808558e+01 3.1339720002943860e+01 1.4889576746361814e+00 +5419 2 0.0 3.9374018386637395e+01 3.3994331008480721e+01 4.6923557054717415e+00 +3922 2 0.0 3.6633877252393120e+01 3.3637336342709233e+01 6.0456624420238505e+00 +1241 1 0.0 3.6677943797722719e+01 3.2712768888117935e+01 1.0831067431298912e+01 +168 1 0.0 3.7215865892363468e+01 3.1756417176119108e+01 6.7819198163876653e+00 +3924 1 0.0 3.7461262805267488e+01 3.3755913078827582e+01 5.5077746894680635e+00 +7547 1 0.0 3.6519546874970558e+01 3.2961042820695752e+01 8.6450012384763113e+00 +7548 1 0.0 3.5269463693954528e+01 3.2470851714642762e+01 9.2410431022663175e+00 +7546 2 0.0 3.6181483632765399e+01 3.2238236485644123e+01 9.1429755358954719e+00 +3923 1 0.0 3.5977843333608497e+01 3.3764972621355561e+01 5.3935114254170209e+00 +5441 1 0.0 3.4857980817146313e+01 3.2979818982891970e+01 1.5121093473037019e+01 +7588 2 0.0 3.7898602822214642e+01 3.4675128823585830e+01 1.4406245015680701e+01 +5891 1 0.0 3.8388594426641603e+01 3.2076140038611364e+01 1.1622378203210419e+01 +5442 1 0.0 3.6237731306877556e+01 3.2230864062058778e+01 1.5030202779970013e+01 +7589 1 0.0 3.7136954614982699e+01 3.4141870411252661e+01 1.4616015675697424e+01 +5440 2 0.0 3.5606246787057323e+01 3.2739157324424866e+01 1.4488364013185201e+01 +1242 1 0.0 3.6406271769002593e+01 3.2513918406167953e+01 1.2321014025781848e+01 +1240 2 0.0 3.6950373892568116e+01 3.3015978273382864e+01 1.1696710890628426e+01 +7590 1 0.0 3.7861811338469494e+01 3.5010072658264271e+01 1.3514636346047910e+01 +8297 1 0.0 3.3857133321638393e+01 3.1543252957048576e+01 1.3615048809858429e+01 +2920 2 0.0 3.3887739545724287e+01 3.3823956162258021e+01 1.6377411304561967e+01 +5890 2 0.0 3.9109914933705689e+01 3.1417334002854858e+01 1.1657872938975940e+01 +2921 1 0.0 3.4001091050948411e+01 3.4778681213515888e+01 1.6043932707860723e+01 +3802 2 0.0 3.5967097864069721e+01 3.2389160576564088e+01 2.0808940365860469e+01 +2676 1 0.0 3.8851871862024048e+01 3.4816968900332007e+01 2.1197495465308268e+01 +6038 1 0.0 3.8753619087868167e+01 3.3711347666234630e+01 1.7906864149728211e+01 +2587 2 0.0 3.5660926238112054e+01 3.2569838975167805e+01 1.8072293913882614e+01 +2589 1 0.0 3.5561074219690198e+01 3.2432944774154358e+01 1.9069571961952615e+01 +3803 1 0.0 3.6546015209869253e+01 3.3128236247204782e+01 2.1172477390501150e+01 +2588 1 0.0 3.5073235695506227e+01 3.3298828472851703e+01 1.7816047903196306e+01 +3804 1 0.0 3.5214160503371716e+01 3.2459253632486309e+01 2.1419454960559236e+01 +6039 1 0.0 3.7443160020103996e+01 3.2932085783012674e+01 1.7905084440987491e+01 +6037 2 0.0 3.8425645751936443e+01 3.2781383225522845e+01 1.7992761387128443e+01 +2674 2 0.0 3.8440768158075642e+01 3.4544734273821639e+01 2.0341691149373627e+01 +2675 1 0.0 3.8686940791747979e+01 3.3632959312667488e+01 2.0297664984919038e+01 +7251 1 0.0 3.9335504074667639e+01 3.1734656478465780e+01 1.6733954479349904e+01 +8062 2 0.0 3.4479857495189741e+01 3.1414580414234880e+01 2.3470864298876418e+01 +6256 2 0.0 3.6803345383692779e+01 3.1860758932162540e+01 2.6503233017414416e+01 +6257 1 0.0 3.7572089576428027e+01 3.1795898951725768e+01 2.7042527381837054e+01 +401 1 0.0 3.7439267412905629e+01 3.2133813149717795e+01 2.4601675366868317e+01 +400 2 0.0 3.8061506103295770e+01 3.2256254218123765e+01 2.3853560447380918e+01 +8302 2 0.0 3.5606083156319414e+01 3.4419273100051832e+01 2.6968137750301448e+01 +8304 1 0.0 3.5780541408361479e+01 3.3487454466068300e+01 2.6681855815457322e+01 +402 1 0.0 3.8728858657277492e+01 3.2862923200449799e+01 2.4206236624523992e+01 +2670 1 0.0 3.9221910949882407e+01 3.4671422535217360e+01 2.5414321040063804e+01 +8303 1 0.0 3.5568057161874904e+01 3.4391929884284629e+01 2.7908102704511712e+01 +2559 1 0.0 3.8025767577462375e+01 3.1748151042339785e+01 3.1768042757041467e+01 +2810 1 0.0 3.6700329490708718e+01 3.4532426675650854e+01 2.9673269518888326e+01 +2557 2 0.0 3.8511757578524751e+01 3.1367296727998156e+01 3.0974238834524481e+01 +2822 1 0.0 3.4141419333921782e+01 3.2883438546112451e+01 2.9404561589616790e+01 +2480 1 0.0 3.4597952852471018e+01 3.4867977525304539e+01 3.3109637937712392e+01 +2481 1 0.0 3.5316032791626391e+01 3.4583473628393115e+01 3.1705822405901518e+01 +2809 2 0.0 3.5707537866546708e+01 3.4438555388870839e+01 2.9844360845385477e+01 +5759 1 0.0 3.9330803927183460e+01 3.4665385545031150e+01 2.9734918287835093e+01 +2479 2 0.0 3.5055182452437144e+01 3.4206605736083553e+01 3.2573161759585389e+01 +848 1 0.0 3.5834126631320721e+01 3.5158032988389877e+01 3.7889225188577100e+01 +1046 1 0.0 3.8517681228363948e+01 3.4633388198887879e+01 3.5858675523992602e+01 +2124 1 0.0 3.4184472864075680e+01 3.2605755370022791e+01 3.5491083561579444e+01 +1018 2 0.0 3.5116928986129224e+01 3.4177993503942339e+01 3.5953002573575688e+01 +4053 1 0.0 3.8516241181321071e+01 3.3218676150562985e+01 3.8694917193659549e+01 +1047 1 0.0 3.7748125463107279e+01 3.3556458873082718e+01 3.6574213767080877e+01 +5567 1 0.0 3.7569986495654959e+01 3.2934019839831073e+01 3.4239590322658174e+01 +1045 2 0.0 3.7845636461500931e+01 3.3976495671207651e+01 3.5694810959311567e+01 +1020 1 0.0 3.6020163944191900e+01 3.4217034626188386e+01 3.5566396648037156e+01 +5566 2 0.0 3.7178944349102849e+01 3.2271906304559273e+01 3.3606966827904699e+01 +1019 1 0.0 3.4598046288813478e+01 3.4995477949078342e+01 3.5999554976242834e+01 +4052 1 0.0 3.7245738040407261e+01 3.2448715229272942e+01 3.8477552394655532e+01 +4051 2 0.0 3.8103725341101701e+01 3.2641154612869300e+01 3.8034532060766509e+01 +5568 1 0.0 3.6431473551977660e+01 3.2784863471297619e+01 3.3185789203112179e+01 +3596 1 0.0 3.5736398492913878e+01 3.3295517707251030e+01 3.9603286483620764e+01 +2379 1 0.0 3.6815896229357023e+01 3.2876334011158058e+01 4.2936031786066579e+01 +7880 1 0.0 3.8850689856593938e+01 3.4198163927820644e+01 4.2481729469593958e+01 +8324 1 0.0 3.6585077574527325e+01 3.5036519931648677e+01 4.2081437987367437e+01 +2377 2 0.0 3.6725648128471597e+01 3.1909282407532757e+01 4.2669122240548063e+01 +847 2 0.0 3.6092675326017662e+01 3.5098257000166491e+01 3.8807415975133992e+01 +2378 1 0.0 3.6565276725137274e+01 3.2055747798647658e+01 4.1704364665953591e+01 +8323 2 0.0 3.7149153155278263e+01 3.4695663921063286e+01 4.2740532930911613e+01 +3595 2 0.0 3.5947657372445256e+01 3.2407420805675486e+01 3.9894754084881626e+01 +3597 1 0.0 3.5147339317975224e+01 3.1927481809406778e+01 3.9725220790069727e+01 +8325 1 0.0 3.6875805235696987e+01 3.5171437847499760e+01 4.3532255905054555e+01 +6922 2 0.0 3.4385949320730830e+01 3.6759619286652033e+01 2.0748658403628730e+00 +7085 1 0.0 3.7526506168695519e+01 3.6411546176742505e+01 3.2941391007599230e+00 +7084 2 0.0 3.8357517042143819e+01 3.6922132952857218e+01 3.4170384083290184e+00 +6609 1 0.0 3.5424487175233516e+01 3.6630287053168843e+01 4.2342418485084610e-01 +7086 1 0.0 3.8153971784555871e+01 3.7533286234219005e+01 4.2158299601123650e+00 +6923 1 0.0 3.4898882861138496e+01 3.6005415018244776e+01 2.4386269776330582e+00 +3503 1 0.0 3.4228152042319650e+01 3.8508453834611963e+01 2.9811398609967088e+00 +3801 1 0.0 3.6216502116401855e+01 3.8916811031827521e+01 7.2236284327614859e+00 +3799 2 0.0 3.5302661507081417e+01 3.8743590816030704e+01 7.5075359438592697e+00 +903 1 0.0 3.6000617192271328e+01 3.6496748322014966e+01 8.2840172861591022e+00 +901 2 0.0 3.6516845155801811e+01 3.5703541930960952e+01 7.9713706190311839e+00 +3298 2 0.0 3.7633638681803490e+01 3.8788076789374067e+01 5.6416511118185735e+00 +3800 1 0.0 3.4995482433663142e+01 3.8102647314594307e+01 6.8234370653227261e+00 +549 1 0.0 3.9018451791266180e+01 3.5951052171946792e+01 7.8215266695417238e+00 +5204 1 0.0 3.8052306007530007e+01 3.9072594218742594e+01 1.0256076399427602e+01 +902 1 0.0 3.6222669677947856e+01 3.5473802422817712e+01 7.0329281149068841e+00 +3299 1 0.0 3.8430713782923149e+01 3.9111699084796179e+01 6.0521320599253912e+00 +548 1 0.0 3.9479169980782196e+01 3.5570101065577688e+01 6.4888016118656031e+00 +7448 1 0.0 3.7415207164636556e+01 3.6753072164343969e+01 1.1276624997007689e+01 +7447 2 0.0 3.7660943017249565e+01 3.5868675811638234e+01 1.1568459179107020e+01 +7987 2 0.0 3.3862905592104475e+01 3.6668362967160384e+01 1.5657614897337851e+01 +2510 1 0.0 3.4728331092657989e+01 3.6998787924273948e+01 1.2813397627705481e+01 +8450 1 0.0 3.7162943071507073e+01 3.6111178649678422e+01 1.6121798089548548e+01 +2511 1 0.0 3.4148991423403416e+01 3.6241665700060004e+01 1.3910231432681293e+01 +2509 2 0.0 3.4425372025470082e+01 3.6104373762003526e+01 1.2941589505798300e+01 +7449 1 0.0 3.6936431660998238e+01 3.5214262500250200e+01 1.1401670667252837e+01 +5203 2 0.0 3.7550736869440868e+01 3.8568478237571966e+01 1.0936935023034399e+01 +7989 1 0.0 3.4044376556287688e+01 3.7631137122655161e+01 1.5942865309644230e+01 +3707 1 0.0 3.8510224136212365e+01 3.9033825633860893e+01 1.2420789835669300e+01 +5428 2 0.0 3.4858702644297999e+01 3.6071423032421052e+01 1.8432598484541554e+01 +5429 1 0.0 3.5658207932084814e+01 3.5717343865030855e+01 1.7956951099749197e+01 +4173 1 0.0 3.5689806603042364e+01 3.7358899730003060e+01 2.0067288513845519e+01 +8451 1 0.0 3.8344362845371180e+01 3.6232965980289514e+01 1.7061706802038703e+01 +4997 1 0.0 3.9548674367656773e+01 3.5495991628064168e+01 1.8747958933667871e+01 +8449 2 0.0 3.7418429233082072e+01 3.6526363298621526e+01 1.7000421307327034e+01 +4171 2 0.0 3.6165209373463583e+01 3.8026954865552327e+01 2.0641031434009815e+01 +5430 1 0.0 3.4362563026692776e+01 3.6491214558635107e+01 1.7656126008131032e+01 +4172 1 0.0 3.6906828022852523e+01 3.8199688227833974e+01 2.0088980542290937e+01 +2191 2 0.0 3.4746263865507188e+01 3.8985896107553316e+01 1.6752619771959356e+01 +7872 1 0.0 3.7281492325073494e+01 3.6001934599304128e+01 2.5033219598964010e+01 +7870 2 0.0 3.7838413437617135e+01 3.5880071890388791e+01 2.5854322891044777e+01 +7871 1 0.0 3.7218999960659566e+01 3.5401722301543685e+01 2.6378768874457538e+01 +5514 1 0.0 3.5683015096098309e+01 3.8779320424701083e+01 2.6285981126133048e+01 +7496 1 0.0 3.5743352720465936e+01 3.7077208282199692e+01 2.3580598404532275e+01 +6843 1 0.0 3.9121868247494064e+01 3.6671197734609798e+01 2.2363282422001035e+01 +8536 2 0.0 3.4542643818877096e+01 3.7818439004421059e+01 2.4585887461972710e+01 +2796 1 0.0 3.8845906431363780e+01 3.7559020516626944e+01 2.5853533249412163e+01 +7497 1 0.0 3.6569681847198609e+01 3.7048724968534373e+01 2.2316767345444628e+01 +7495 2 0.0 3.6607308631620555e+01 3.6737896965144358e+01 2.3238587573111911e+01 +5512 2 0.0 3.5498750174560563e+01 3.8912003624691771e+01 2.7262273028250778e+01 +4322 1 0.0 3.7046178876856501e+01 3.8738743819174381e+01 2.4061152243645523e+01 +2794 2 0.0 3.9173815685394580e+01 3.8470097694539533e+01 2.5881100985039652e+01 +8537 1 0.0 3.4097778114409081e+01 3.8515088358444501e+01 2.4042350219622239e+01 +6246 1 0.0 3.8592662440516833e+01 3.8965272295082357e+01 2.7495504955908213e+01 +5674 2 0.0 3.9233411337102815e+01 3.6675771986123060e+01 3.2190927663082945e+01 +6245 1 0.0 3.8565503079158354e+01 3.8750131397640736e+01 2.8935170707610034e+01 +5676 1 0.0 3.8418325119113987e+01 3.6684508573839999e+01 3.2746209749070729e+01 +5760 1 0.0 3.8880049184415419e+01 3.5709952837481637e+01 3.0684843568714175e+01 +4714 2 0.0 3.4737238193580446e+01 3.6930975991805660e+01 2.8968157594189698e+01 +4715 1 0.0 3.5099376668837849e+01 3.7643789187485815e+01 2.8396126165124638e+01 +2811 1 0.0 3.5348828011920389e+01 3.5364261214995267e+01 2.9768371996715590e+01 +7538 1 0.0 3.6968957116186282e+01 3.9123150095037474e+01 3.2487967880170984e+01 +1354 2 0.0 3.3982185404734579e+01 3.8412464546299631e+01 3.1121006008614017e+01 +4716 1 0.0 3.4536356833220282e+01 3.7342478209832677e+01 2.9818855179843151e+01 +3521 1 0.0 3.6342412145548778e+01 3.5958727533225641e+01 3.3122944254726931e+01 +1356 1 0.0 3.4914763483201689e+01 3.8697223510894894e+01 3.1305443811252559e+01 +5758 2 0.0 3.8708197746335259e+01 3.5433008396376408e+01 2.9741134549389315e+01 +5513 1 0.0 3.6326791053452098e+01 3.8977272059625449e+01 2.7663043196760594e+01 +3522 1 0.0 3.6472127393297690e+01 3.6986472572586635e+01 3.4305931425759482e+01 +6142 2 0.0 3.6101187628608990e+01 3.8688388111747400e+01 3.5626334784968904e+01 +6144 1 0.0 3.6406457616356690e+01 3.8292378305445951e+01 3.6451937307788825e+01 +7087 2 0.0 3.6497690202044701e+01 3.8083750938485672e+01 3.8570376244241061e+01 +3520 2 0.0 3.6590775487476783e+01 3.6930379444881396e+01 3.3309802030708909e+01 +7088 1 0.0 3.7457044373076677e+01 3.7922166504261639e+01 3.8657969524387596e+01 +7089 1 0.0 3.6384160096934274e+01 3.9047851609006457e+01 3.8668494058998874e+01 +6607 2 0.0 3.5564196731877367e+01 3.6757788052036076e+01 4.4105920712021430e+01 +4908 1 0.0 3.6510968454375607e+01 3.8263702684738689e+01 4.3796956083106991e+01 +6608 1 0.0 3.4591794294703838e+01 3.6701935830689408e+01 4.3738518987789618e+01 +849 1 0.0 3.5962212800501653e+01 3.6017759308420935e+01 3.9124276602056284e+01 +3614 1 0.0 3.6462591141601919e+01 4.1574918099819847e+01 3.8184138694084364e+00 +3504 1 0.0 3.4774123371618366e+01 3.9810369308825905e+01 3.5461633301535378e+00 +3615 1 0.0 3.7162303787007104e+01 4.0403812094833512e+01 3.0300776439802415e+00 +2474 1 0.0 3.8179250767542761e+01 4.1222673867785353e+01 9.9901104403432228e-01 +3300 1 0.0 3.7221382829572704e+01 3.9628680908320526e+01 5.2073448828808067e+00 +2475 1 0.0 3.7601907790605622e+01 3.9860576038823091e+01 6.4980737040776582e-01 +3613 2 0.0 3.6562293282022296e+01 4.0595678681081445e+01 3.8381787806396863e+00 +2473 2 0.0 3.7929077827669992e+01 4.0387359623099847e+01 1.3940759043501736e+00 +5959 2 0.0 3.8960380300676071e+01 4.3033510642969631e+01 6.4733867091760622e-01 +1140 1 0.0 3.9253926887451641e+01 4.2311378564674044e+01 4.5770988641265724e+00 +3502 2 0.0 3.3942821251805391e+01 3.9311943655578467e+01 3.4646268861609579e+00 +7067 1 0.0 3.4712410109944670e+01 4.2973785682794635e+01 4.4173738590712164e+00 +5252 1 0.0 3.5275956609779136e+01 4.0883027010153157e+01 1.0052702691892799e+01 +4636 2 0.0 3.4822897268165853e+01 4.2504638209209929e+01 9.9458469456034635e+00 +8435 1 0.0 3.4018026564793580e+01 4.0309817038003914e+01 7.3470196838823894e+00 +5251 2 0.0 3.5253816590071899e+01 3.9872265514668989e+01 1.0142311695707440e+01 +4637 1 0.0 3.4496051670007212e+01 4.3045351552259532e+01 9.1724233469364975e+00 +5253 1 0.0 3.5263266926280330e+01 3.9483346958714570e+01 9.2153773720459213e+00 +5992 2 0.0 3.9345670307574551e+01 3.9699478702040622e+01 9.4194124768754168e+00 +1472 1 0.0 3.9412159531720661e+01 4.2387560366809815e+01 1.0623600433956467e+01 +3470 1 0.0 3.5194050991824454e+01 3.9532689606779890e+01 1.2153544496061439e+01 +3469 2 0.0 3.5073880720547280e+01 3.9242634954278145e+01 1.3098191342046459e+01 +3471 1 0.0 3.4344882362750717e+01 3.9760930908243822e+01 1.3410170304580207e+01 +8268 1 0.0 3.6396442023120429e+01 4.0232208042384364e+01 1.4404793539098341e+01 +1565 1 0.0 3.7224764328312574e+01 4.2693789461897296e+01 1.4980333912844072e+01 +8267 1 0.0 3.7848392166251635e+01 4.0493598946000688e+01 1.4092742441621761e+01 +8266 2 0.0 3.7096173087136002e+01 4.0898555727718595e+01 1.4575868450012925e+01 +3706 2 0.0 3.9237857408498336e+01 3.9300448046367286e+01 1.2956026753029532e+01 +2193 1 0.0 3.5340497932690958e+01 3.9423200079961077e+01 1.6162339862718035e+01 +5205 1 0.0 3.6787983733745172e+01 3.9215510655833640e+01 1.0914539788672556e+01 +83 1 0.0 3.4825198962210386e+01 3.9323484864138599e+01 2.0976694108075865e+01 +7738 2 0.0 3.7717931292258612e+01 4.2012743168393548e+01 1.9893766853723090e+01 +7740 1 0.0 3.7268173683347960e+01 4.2656848414440802e+01 1.9297106868107150e+01 +7739 1 0.0 3.7107630330339163e+01 4.1828141394553235e+01 2.0591658313082355e+01 +4717 2 0.0 3.8024912573949699e+01 3.9261744959687952e+01 1.8732782186299026e+01 +82 2 0.0 3.4136401909110887e+01 4.0008156885695179e+01 2.1193519374515230e+01 +4718 1 0.0 3.8037690271593625e+01 4.0253331907800721e+01 1.8817580112808137e+01 +2192 1 0.0 3.4102270499910531e+01 3.9610532519901668e+01 1.7125527543136837e+01 +8502 1 0.0 3.9539985874830137e+01 4.1300090057260320e+01 2.0754365189241788e+01 +4719 1 0.0 3.7876789560510829e+01 3.9187669777450239e+01 1.7787908747855319e+01 +4321 2 0.0 3.6806715299343466e+01 3.9619984873843904e+01 2.4511421217883782e+01 +5490 1 0.0 3.4382290556846748e+01 4.0385381697223444e+01 2.6703660227504823e+01 +1145 1 0.0 3.8484278992562018e+01 4.2285562409883909e+01 2.3376242624694115e+01 +5784 1 0.0 3.6614955101427057e+01 4.0869006815256547e+01 2.2993612382971691e+01 +4323 1 0.0 3.7701278536962775e+01 3.9865863044505538e+01 2.4807166217429526e+01 +5782 2 0.0 3.6086926733088092e+01 4.1691174971421091e+01 2.2723665344491003e+01 +1144 2 0.0 3.9029920727323059e+01 4.1490943171080680e+01 2.3597144492257385e+01 +5783 1 0.0 3.5267708398161950e+01 4.1526589914571922e+01 2.2253370366874062e+01 +6462 1 0.0 3.5101096690381340e+01 4.3031188217747072e+01 2.5181997938684752e+01 +7539 1 0.0 3.6199896908590780e+01 4.0305966611592766e+01 3.2080239522168284e+01 +814 2 0.0 3.9281921438218411e+01 4.1385059271272468e+01 3.1938203645936351e+01 +4829 1 0.0 3.7502909205134983e+01 4.1161150947742897e+01 2.8901929090047432e+01 +1518 1 0.0 3.4101543486059420e+01 4.2711821921465557e+01 2.8066318907504570e+01 +7537 2 0.0 3.6593557255198938e+01 3.9507767240973855e+01 3.1665306194197289e+01 +816 1 0.0 3.8424790986168439e+01 4.1118101780874795e+01 3.1480387157189561e+01 +1517 1 0.0 3.5051925795579479e+01 4.2076141834372720e+01 2.9178881204868475e+01 +6244 2 0.0 3.8103338201845041e+01 3.9284023658679523e+01 2.8237689056282310e+01 +7886 1 0.0 3.6700933325548597e+01 4.2746375710098725e+01 3.0916392352189032e+01 +4828 2 0.0 3.7117528451320332e+01 4.1936903503706695e+01 2.9322665275196137e+01 +3844 2 0.0 3.5086822357932327e+01 4.1579848456015796e+01 3.2851585951641781e+01 +4830 1 0.0 3.7171592914437859e+01 4.2692437966112578e+01 2.8596179941895297e+01 +1516 2 0.0 3.4176457716545698e+01 4.2482150785675877e+01 2.8987026796861283e+01 +3846 1 0.0 3.5624582243742488e+01 4.2351939393304598e+01 3.3016355615405601e+01 +3845 1 0.0 3.4861951164708913e+01 4.1308165904771471e+01 3.3742981792195877e+01 +1624 2 0.0 3.3893083184933886e+01 4.0523672877576956e+01 3.5677202914698668e+01 +1625 1 0.0 3.4323168204694866e+01 3.9568186036933078e+01 3.5722697094108995e+01 +6991 2 0.0 3.8656454352553276e+01 3.9899375535475656e+01 3.4327474519730771e+01 +1233 1 0.0 3.5853743663509263e+01 4.1773876894985321e+01 3.8641632006839075e+01 +1626 1 0.0 3.4581287988086657e+01 4.1114081474767943e+01 3.6134647983098404e+01 +1543 2 0.0 3.5226680280213870e+01 4.2883863141185252e+01 3.7289104722293217e+01 +6992 1 0.0 3.8824276534246323e+01 4.0706727299652307e+01 3.3825330687739068e+01 +6993 1 0.0 3.9477749546663645e+01 3.9578485815645358e+01 3.4565804820870554e+01 +1157 1 0.0 3.8609890241085552e+01 4.0697513563697257e+01 3.6584043847284008e+01 +6143 1 0.0 3.6854846849936607e+01 3.9164119325773065e+01 3.5222437287215328e+01 +1156 2 0.0 3.9070231510672471e+01 4.0440379833835721e+01 3.7341163098423223e+01 +1158 1 0.0 3.8781720902395847e+01 4.1010542690636548e+01 3.8086922024922671e+01 +2103 1 0.0 3.6306624042997171e+01 4.2584329761341429e+01 4.0579247733020040e+01 +1231 2 0.0 3.6109394366119076e+01 4.1073457574735400e+01 3.9344032697069949e+01 +6230 1 0.0 3.9095873722583448e+01 4.1530645425494441e+01 4.2486729099999195e+01 +5715 1 0.0 3.5680868369801594e+01 4.0586494070680118e+01 4.3210214088477485e+01 +1232 1 0.0 3.5228245092897033e+01 4.0873831556242749e+01 3.9712623050134013e+01 +4216 2 0.0 3.8489163231741742e+01 3.9802256250254729e+01 4.1278912227939372e+01 +4218 1 0.0 3.9186215323793128e+01 3.9275493559404126e+01 4.0777497709430861e+01 +5713 2 0.0 3.5018202543252229e+01 4.0953559930881269e+01 4.2545055424865126e+01 +6229 2 0.0 3.8877161605655871e+01 4.2476517663962447e+01 4.2686782251823843e+01 +4217 1 0.0 3.7838187164673144e+01 4.0111129583364075e+01 4.0642039582308001e+01 +5714 1 0.0 3.5425558852714914e+01 4.1761134435938011e+01 4.2126782517490213e+01 +6231 1 0.0 3.9112055273732558e+01 4.2632588797814698e+01 4.3649211563127849e+01 +2102 1 0.0 3.7380626699267069e+01 4.2912451420858680e+01 4.1698466934959683e+01 +4907 1 0.0 3.7410881734167361e+01 3.9231513774191050e+01 4.3004898812023043e+01 +4906 2 0.0 3.7031812281366790e+01 3.9137415928916624e+01 4.3893881043570630e+01 +1204 2 0.0 3.6406369254915148e+01 4.5997037501392860e+01 4.4589458440457106e+00 +7068 1 0.0 3.5937669655798949e+01 4.3351934219383914e+01 5.2160396386769570e+00 +5961 1 0.0 3.8189009912007123e+01 4.3551167560582385e+01 9.9449575320840222e-01 +1206 1 0.0 3.7318457452839866e+01 4.5737747512766951e+01 4.2950991853726928e+00 +6821 1 0.0 3.5400420902279542e+01 4.6234959825482498e+01 3.0058459363877721e-01 +115 2 0.0 3.8770790593958672e+01 4.4503583290192779e+01 4.6231806347566726e+00 +4924 2 0.0 3.6209597503406279e+01 4.3397998238462819e+01 1.1097708047194270e+00 +1205 1 0.0 3.5889331101265064e+01 4.5130634420803872e+01 4.2648494142610804e+00 +4926 1 0.0 3.5853098016364612e+01 4.4167063099948855e+01 6.1975491345642753e-01 +4925 1 0.0 3.5805246072141514e+01 4.3383410168484609e+01 1.9930793135852087e+00 +7066 2 0.0 3.5631079626541464e+01 4.3344131652785087e+01 4.3063868957783606e+00 +117 1 0.0 3.9549506200944620e+01 4.5079930364571709e+01 4.7608165563604148e+00 +1759 2 0.0 3.8279312201242263e+01 4.7002811181869809e+01 1.5626247338203816e+00 +6820 2 0.0 3.5219331072085275e+01 4.6965873340377115e+01 9.0046941538532299e-01 +1760 1 0.0 3.8482023907191461e+01 4.6865529181504698e+01 6.1998862514693609e-01 +4832 1 0.0 3.6737011729036979e+01 4.4579736844644458e+01 7.4363213776491426e+00 +4831 2 0.0 3.7355530904828008e+01 4.3852112060945224e+01 7.1955802905025079e+00 +4331 1 0.0 3.5966556423440181e+01 4.6337312769414922e+01 6.4716968051695662e+00 +4332 1 0.0 3.5542040474037456e+01 4.6621256165901301e+01 7.9723662463176161e+00 +4330 2 0.0 3.5547689636265801e+01 4.5936931345676626e+01 7.2823588692766288e+00 +933 1 0.0 3.4188248609590431e+01 4.4616009417324243e+01 7.5213935976223407e+00 +116 1 0.0 3.8441116606355656e+01 4.4482712340956809e+01 5.5409521164382376e+00 +4833 1 0.0 3.7438172259997565e+01 4.3168094398611167e+01 7.8248856268169966e+00 +3345 1 0.0 3.8756091514248254e+01 4.6992487018389681e+01 7.5081376920099014e+00 +4638 1 0.0 3.5110216717235168e+01 4.3193293712228723e+01 1.0606640195776857e+01 +6500 1 0.0 3.9185894974462812e+01 4.5236994494931274e+01 1.1123120689742773e+01 +1566 1 0.0 3.6474083170320853e+01 4.3979741947821147e+01 1.5410221127813378e+01 +1564 2 0.0 3.7310886697602307e+01 4.3687302389944030e+01 1.4998375121771089e+01 +3883 2 0.0 3.4934306046558447e+01 4.5144187532677471e+01 1.1613141822418910e+01 +4457 1 0.0 3.7094097548459324e+01 4.5261529144124111e+01 1.3672645355634231e+01 +4456 2 0.0 3.7111676744288516e+01 4.6125151443473754e+01 1.3236062423112042e+01 +6501 1 0.0 3.8499368494291517e+01 4.6235296028373014e+01 1.2177223443386607e+01 +4458 1 0.0 3.6829299250730664e+01 4.6768882192578211e+01 1.3955445332346500e+01 +3884 1 0.0 3.5556310838568820e+01 4.5563777977306259e+01 1.2222362507051079e+01 +6499 2 0.0 3.9231434856791545e+01 4.6145316187773012e+01 1.1494403526794674e+01 +3885 1 0.0 3.4481136414106466e+01 4.5841652783979733e+01 1.1031103362568359e+01 +5267 1 0.0 3.4027386591865074e+01 4.4674387073685885e+01 1.3294506161734194e+01 +6428 1 0.0 3.5973638681279773e+01 4.6741273832847817e+01 1.6051561097861310e+01 +8160 1 0.0 3.9094563642894435e+01 4.3347566674172711e+01 1.6272979657817640e+01 +538 2 0.0 3.5073185944116936e+01 4.4608671498553960e+01 1.6398944025746882e+01 +5070 1 0.0 3.9117464373174897e+01 4.7008473275052040e+01 1.6405361281043955e+01 +7704 1 0.0 3.8093178733469578e+01 4.4899497204614143e+01 2.1105246586436632e+01 +539 1 0.0 3.5574722275696359e+01 4.4615952564774993e+01 1.7258239632026651e+01 +7702 2 0.0 3.7558296349412466e+01 4.5480413669889856e+01 2.0560192573516581e+01 +8239 2 0.0 3.6003642682021919e+01 4.3935460987282944e+01 1.8810642796699213e+01 +8240 1 0.0 3.6509589512283448e+01 4.4551820492677763e+01 1.9421249460339368e+01 +8241 1 0.0 3.5097131129699775e+01 4.3920111596861318e+01 1.9195989300508128e+01 +7703 1 0.0 3.8157604421646631e+01 4.6208812833105227e+01 2.0266180838789129e+01 +540 1 0.0 3.4168512906269498e+01 4.4351317142996116e+01 1.6720178125252453e+01 +5869 2 0.0 3.7077043049760910e+01 4.4123995685296372e+01 2.7552742135956709e+01 +5996 1 0.0 3.4257720041700516e+01 4.5902355881875458e+01 2.4066049397427687e+01 +7440 1 0.0 3.7945969225148403e+01 4.4770992782949854e+01 2.3946408381942788e+01 +5995 2 0.0 3.3995390640071903e+01 4.6406207815030214e+01 2.3283374583545104e+01 +6460 2 0.0 3.5004439172173484e+01 4.4000785586485961e+01 2.5426623586012859e+01 +2327 1 0.0 3.9505540244654689e+01 4.5446421346162879e+01 2.5579308897237990e+01 +7439 1 0.0 3.6920607946850751e+01 4.3782609532561793e+01 2.3270532379987287e+01 +6461 1 0.0 3.5591884925939191e+01 4.4052728071256411e+01 2.6198342535254760e+01 +5870 1 0.0 3.7979512771998685e+01 4.4262836893797129e+01 2.7263903003911405e+01 +7438 2 0.0 3.7870410901036081e+01 4.3937318774829585e+01 2.3451750416419767e+01 +1849 2 0.0 3.9013889142558298e+01 4.6540196265158862e+01 2.3927220693522234e+01 +1851 1 0.0 3.9380553570703576e+01 4.6734031078201490e+01 2.3056145121128345e+01 +5042 1 0.0 3.4944867625596189e+01 4.5131819750912697e+01 3.0504904065647871e+01 +5041 2 0.0 3.4815766914648805e+01 4.5944613404715220e+01 3.1001994487669997e+01 +7885 2 0.0 3.6633342785290843e+01 4.3527282211098388e+01 3.1530133007497319e+01 +6364 2 0.0 3.6767212524007796e+01 4.6706240300681408e+01 2.8887501491300874e+01 +7887 1 0.0 3.7466398042203373e+01 4.4008881889348693e+01 3.1432963917608948e+01 +4790 1 0.0 3.5024248096812308e+01 4.6264369652803126e+01 3.2829839976554737e+01 +6365 1 0.0 3.6114246595753549e+01 4.6830467270039527e+01 2.9604686562321625e+01 +5043 1 0.0 3.4143334063891878e+01 4.6490946043190291e+01 3.0504746948541147e+01 +6334 2 0.0 3.9501445364322556e+01 4.4235141363578450e+01 3.1193126330670630e+01 +5871 1 0.0 3.6796547170702894e+01 4.4845880693006478e+01 2.8101575425105406e+01 +6335 1 0.0 3.9519540305269999e+01 4.3273493221263095e+01 3.1386955825578934e+01 +1545 1 0.0 3.5802746987870606e+01 4.3254886400196781e+01 3.6527848593663464e+01 +422 1 0.0 3.7767163453622764e+01 4.3655357677463478e+01 3.4744257793983579e+01 +4791 1 0.0 3.5089551374805218e+01 4.6977411610063967e+01 3.4182957343211584e+01 +1544 1 0.0 3.4453618565020378e+01 4.3503707790909580e+01 3.7345152650817965e+01 +421 2 0.0 3.6759415393402797e+01 4.3522111929710036e+01 3.4775735232028822e+01 +423 1 0.0 3.6339125050441019e+01 4.4286140826073272e+01 3.4328912558256846e+01 +4789 2 0.0 3.5607724511519883e+01 4.6323213858778985e+01 3.3594801140263300e+01 +1375 2 0.0 3.9364806780674954e+01 4.3358472059476597e+01 3.4877686931138655e+01 +676 2 0.0 3.8262991045375934e+01 4.4235908733571783e+01 3.8446294903173040e+01 +677 1 0.0 3.7836586929979944e+01 4.5111250338832406e+01 3.8379363720034618e+01 +6866 1 0.0 3.6549036523318918e+01 4.5008834021794996e+01 4.1368652935477712e+01 +5600 1 0.0 3.4525943351583663e+01 4.5016259807168147e+01 4.2765306821434493e+01 +6867 1 0.0 3.6559574984729672e+01 4.6347923226297880e+01 4.0534206339918370e+01 +678 1 0.0 3.8633185293440583e+01 4.4119425122242149e+01 3.9349358987745049e+01 +6865 2 0.0 3.6510618265956410e+01 4.5954526809709940e+01 4.1428249046496504e+01 +5599 2 0.0 3.4607604107057718e+01 4.5110375385157944e+01 4.3748528079003151e+01 +2101 2 0.0 3.6562846720273086e+01 4.3252504478146690e+01 4.1284538491647879e+01 +15 1 0.0 3.7632161481871535e+01 4.6905689134252640e+01 4.2380443170011162e+01 +5601 1 0.0 3.3959220106195254e+01 4.4412315134840327e+01 4.3931823645486489e+01 +8232 1 0.0 4.1487807626253534e+01 -4.2446701856058922e-02 2.3046965171415352e+00 +4011 1 0.0 4.0901936067768567e+01 2.1725433471374500e+00 1.9631229730891180e+00 +6105 1 0.0 4.3676944802865016e+01 2.8840838691634962e+00 2.8567593093837425e+00 +995 1 0.0 4.4471936818028254e+01 3.9122459147378241e-01 6.8180064045822397e-01 +6103 2 0.0 4.3954105202852752e+01 3.1940080956668488e+00 1.9887296971400406e+00 +4009 2 0.0 4.0466823350878670e+01 1.4146935228895359e+00 2.4696035125026525e+00 +8389 2 0.0 4.1536612734019499e+01 3.4756874160126401e+00 8.4555974143753998e-01 +4010 1 0.0 4.0445433024133145e+01 1.7386830402680054e+00 3.3685519820165655e+00 +3344 1 0.0 3.9975566758443563e+01 5.0685090083238638e-01 7.4752009676828779e+00 +6496 2 0.0 3.9806280796703092e+01 2.1846779413408548e+00 8.5936560368392776e+00 +6498 1 0.0 4.0417131340372258e+01 1.9560891674795502e+00 9.3531171900888612e+00 +6927 1 0.0 4.1364615077108027e+01 1.3861462310101749e+00 1.4201076462536706e+01 +7535 1 0.0 4.3827811847041303e+01 2.8943288539373402e+00 1.3391572010757120e+01 +6926 1 0.0 4.1325673997724351e+01 2.0511297822704799e+00 1.5566613758080573e+01 +460 2 0.0 4.3000880395427906e+01 1.1691235511533107e+00 1.2985830430816737e+01 +6925 2 0.0 4.0803038964657318e+01 1.8433812439272570e+00 1.4825517795338463e+01 +8339 1 0.0 4.0661099529952978e+01 1.7297995855997876e+00 1.1725179973090198e+01 +462 1 0.0 4.3756321295315729e+01 5.5248487127766088e-01 1.2850902250907248e+01 +2282 1 0.0 3.9975683188840385e+01 2.8655470778375256e+00 1.3626473053973696e+01 +2281 2 0.0 3.9982430840644362e+01 3.2028220058778212e+00 1.2668140375452628e+01 +8338 2 0.0 4.1070988109827603e+01 1.1387371308096039e+00 1.1118732046882416e+01 +461 1 0.0 4.2525106800600639e+01 1.1635499276476744e+00 1.2152975670151763e+01 +8340 1 0.0 4.0651865741154808e+01 2.8265097187361810e-01 1.1404934420146242e+01 +3898 2 0.0 4.5181426628059263e+01 -2.7588872829232503e-01 1.1890837707186128e+01 +2145 1 0.0 4.4243592511236749e+01 1.0448314427627596e+00 1.7013736868057119e+01 +1496 1 0.0 4.3017306994189035e+01 2.8928850955455929e+00 1.7457952231284114e+01 +6968 1 0.0 4.0764668455253954e+01 1.9101041810381858e-01 2.0475685166040218e+01 +1495 2 0.0 4.2267968165827192e+01 3.4377904901097609e+00 1.7092298859046206e+01 +6967 2 0.0 3.9889004122777244e+01 1.2460684265860889e-01 2.0941734716165865e+01 +6871 2 0.0 4.2845146539358218e+01 2.7880300365703277e+00 2.0455602992113345e+01 +6872 1 0.0 4.2259005077534084e+01 2.6573021021268750e+00 2.1252057031175980e+01 +5015 1 0.0 4.4872002406233911e+01 1.8120615298201472e+00 2.1058430226894505e+01 +6873 1 0.0 4.2262607642255993e+01 2.2790983026387295e+00 1.9854047249510923e+01 +2143 2 0.0 4.3938994452657617e+01 1.4060664659526403e+00 1.7867025434897339e+01 +5472 1 0.0 4.2834518585019822e+01 2.1956133784894472e-01 1.9072159617985115e+01 +6443 1 0.0 3.9609141107030375e+01 2.6766481680349696e+00 1.9470564062436306e+01 +2144 1 0.0 4.4730643197825543e+01 1.5598814104013112e+00 1.8348445106860090e+01 +6442 2 0.0 4.0220802283985890e+01 3.4060941489442680e+00 1.9174444055145113e+01 +5470 2 0.0 4.2060761166811375e+01 -3.0906792180537074e-01 1.9360681824243716e+01 +328 2 0.0 4.0503355319026596e+01 2.1743275861599396e+00 2.7105883770851310e+01 +7629 1 0.0 4.0316144573225849e+01 3.0810319305699894e+00 2.2797033918401329e+01 +2455 2 0.0 4.2279533349710782e+01 1.4962305360620280e+00 2.4826669479548563e+01 +2456 1 0.0 4.1618404320551349e+01 1.6449877920275564e+00 2.5576363190609914e+01 +2457 1 0.0 4.1853379079975269e+01 1.8133056146739013e+00 2.4004788593140866e+01 +1907 1 0.0 4.4550059954683732e+01 -2.9866462717861114e-01 2.4261443867997311e+01 +1674 1 0.0 4.5053321547043453e+01 4.6830907411697287e-01 2.6258300182479488e+01 +7628 1 0.0 4.0270351047835874e+01 1.6511280856093391e+00 2.2075607389750640e+01 +1908 1 0.0 4.3071236961110948e+01 2.1573932510917915e-01 2.4613383124394883e+01 +7627 2 0.0 4.0799769535603573e+01 2.1826828181146709e+00 2.2682095359440765e+01 +1672 2 0.0 4.4483370894495870e+01 3.5019552855971747e-01 2.6967762706388573e+01 +329 1 0.0 4.0108774789945713e+01 1.3760753508956676e+00 2.7515907375811462e+01 +1673 1 0.0 4.3880034605272421e+01 -3.4077481330196252e-01 2.6767863695238461e+01 +2382 1 0.0 4.4572431676945214e+01 1.3436952846528853e+00 3.0884782936348198e+01 +8398 2 0.0 4.2846705770698705e+01 2.9853841918351987e+00 2.8491662636990096e+01 +8399 1 0.0 4.3325796340451511e+01 2.1950383496338288e+00 2.8342628471070100e+01 +5166 1 0.0 4.2776131235894013e+01 3.0824061558558871e+00 3.2049707777297442e+01 +1653 1 0.0 3.9972273897082140e+01 8.6419175373060042e-02 2.9842026635977330e+01 +8400 1 0.0 4.2904729236483881e+01 3.1111325727887307e+00 2.9432269897781914e+01 +2380 2 0.0 4.4032946306282469e+01 5.4467549384319003e-01 3.0706335252817702e+01 +3064 2 0.0 3.9877136669312058e+01 3.5769688531321520e+00 3.0475964129691487e+01 +2381 1 0.0 4.3432316672131115e+01 4.6692310597633957e-01 3.1437082263922075e+01 +330 1 0.0 4.1173592553932110e+01 2.4206353775065659e+00 2.7820617858492071e+01 +2338 2 0.0 4.2150344216678839e+01 -2.1185281597372876e-01 3.6873094508081181e+01 +8632 2 0.0 4.1021846911199070e+01 2.5146261047184351e+00 3.6770008118197978e+01 +7664 1 0.0 4.1663157059629363e+01 1.4477105090417950e+00 3.3780306135912724e+01 +7663 2 0.0 4.2231450485460790e+01 2.1930578750364127e+00 3.3800188613419039e+01 +3170 1 0.0 4.3066872627789742e+01 2.9973055838355398e+00 3.7546553093657181e+01 +8633 1 0.0 4.1336358762000437e+01 1.6307936726599452e+00 3.6601202868239056e+01 +8634 1 0.0 4.1237860975306845e+01 3.0600826182032277e+00 3.5977627329616254e+01 +1966 2 0.0 4.0042265912652539e+01 -1.9043302540194029e-01 3.4231633232110582e+01 +7665 1 0.0 4.3080018324699246e+01 1.9633060022682605e+00 3.4227292248798307e+01 +8052 1 0.0 4.4650076828164181e+01 -1.2266665876421076e-01 3.4116823603838384e+01 +2295 1 0.0 3.9978158452788549e+01 3.4722463531002505e+00 3.8142714828510975e+01 +3169 2 0.0 4.3705244565752565e+01 3.4988910343615185e+00 3.8112363525857944e+01 +2049 1 0.0 4.4743015890701088e+01 4.8231557998067531e-01 3.9698247910185401e+01 +4759 2 0.0 4.1622077420147463e+01 5.4536089273431532e-01 4.3780116105181193e+01 +6033 1 0.0 4.1475396160150467e+01 1.1714804870483608e+00 4.2132087800900038e+01 +4761 1 0.0 4.2498459893952734e+01 2.1538630111278489e-01 4.4055045595239392e+01 +7580 1 0.0 4.3881036559585823e+01 2.1291416825942595e+00 4.0895199395386527e+01 +7581 1 0.0 4.4511772299536702e+01 2.6860096003499225e+00 3.9640615002171444e+01 +7579 2 0.0 4.4730585851395794e+01 2.2145123576683572e+00 4.0493499220297053e+01 +6032 1 0.0 4.1493444949916245e+01 2.2791159671857129e+00 4.0964507994881956e+01 +6031 2 0.0 4.1618645995658945e+01 1.3331411994974931e+00 4.1173824264306617e+01 +4760 1 0.0 4.1454023233393123e+01 1.3761153369012900e+00 4.4258945562729252e+01 +3353 1 0.0 4.1800548699086136e+01 -1.3634943208903272e-01 4.0039495564227636e+01 +8391 1 0.0 4.1036561597631540e+01 4.3040985961300748e+00 7.8691304925110273e-01 +7261 2 0.0 4.3006532176201759e+01 6.9821225381816694e+00 1.6439911478325080e+00 +1303 2 0.0 4.1808236708021234e+01 4.7081709724301097e+00 4.1118224350007821e+00 +1304 1 0.0 4.1109078643260951e+01 4.3138181407417511e+00 4.6109641763556937e+00 +7263 1 0.0 4.2408860725293046e+01 7.2972699559276162e+00 2.3728907352292681e+00 +1305 1 0.0 4.1725815918001274e+01 5.6857874125817132e+00 4.1260032786258627e+00 +7148 1 0.0 4.4619274890801940e+01 6.0329896313794977e+00 2.1972062965848345e+00 +6104 1 0.0 4.4587336799467906e+01 3.9527014191425458e+00 2.1948914933139569e+00 +8390 1 0.0 4.2409013920862890e+01 3.7156724924647069e+00 1.2493980289525837e+00 +4964 1 0.0 4.3014205016408923e+01 4.7210123250763516e+00 5.7882698123871368e+00 +4965 1 0.0 4.4175545915019384e+01 4.4967454275831624e+00 6.8818576659562760e+00 +7906 2 0.0 4.0909827466187238e+01 6.5978387001219883e+00 1.0078502136679841e+01 +2551 2 0.0 4.0820457266078073e+01 7.2075171956386130e+00 6.3942618881788995e+00 +4963 2 0.0 4.3440556052727800e+01 5.0771112937251779e+00 6.6163557836426925e+00 +8348 1 0.0 4.3815118914682685e+01 7.0677256487653874e+00 6.0736244850602779e+00 +2553 1 0.0 4.0651137670785431e+01 6.3491265387483962e+00 6.7564112883551770e+00 +7908 1 0.0 4.1728059193862386e+01 6.2337194654015287e+00 1.0507889398762323e+01 +7907 1 0.0 4.0566089213963068e+01 5.8247877374354493e+00 9.5752245041665862e+00 +4824 1 0.0 4.0094124142372593e+01 7.2817606919096622e+00 1.4031188507151768e+01 +7536 1 0.0 4.3809079989776635e+01 4.1511580037574758e+00 1.4412421341583221e+01 +7534 2 0.0 4.4141244559143161e+01 3.7871631076675349e+00 1.3523860136034713e+01 +4426 2 0.0 4.3142169786426457e+01 5.5208579603009680e+00 1.5573919725835397e+01 +4427 1 0.0 4.2537405077218843e+01 6.2314894496381319e+00 1.5443058096005002e+01 +4428 1 0.0 4.2755934289531183e+01 4.8711695423097607e+00 1.6204250859996431e+01 +3056 1 0.0 4.3305154336772858e+01 4.7743557193206154e+00 1.2220021971351072e+01 +4822 2 0.0 4.0523490689220289e+01 7.0956492362377839e+00 1.4871985654322330e+01 +5982 1 0.0 3.9921561971900253e+01 5.0803494830247420e+00 1.5694922860318965e+01 +3055 2 0.0 4.3334626174733380e+01 5.1061849463494511e+00 1.1346771438818939e+01 +4811 1 0.0 4.4015593585543868e+01 6.8626572032826356e+00 1.1044040578018304e+01 +7350 1 0.0 3.9731858339363860e+01 7.1901407463033067e+00 1.1544051323589187e+01 +2283 1 0.0 4.0630302020439728e+01 3.9013320412410692e+00 1.2698478825620882e+01 +3057 1 0.0 4.3924285340544472e+01 4.5168940823664308e+00 1.0854258637881941e+01 +2928 1 0.0 4.3451625392564893e+01 7.2726125312780496e+00 1.8126296664904554e+01 +2661 1 0.0 4.3509836004681333e+01 5.3723022349200233e+00 1.8784313258631116e+01 +6444 1 0.0 4.0357882030121793e+01 3.9640579430232732e+00 1.9909564600971390e+01 +2659 2 0.0 4.2544298395629376e+01 5.6543426817693332e+00 1.9111734577919417e+01 +7435 2 0.0 4.5015987795578447e+01 5.1406750232351266e+00 1.7537674306460854e+01 +2660 1 0.0 4.2605096355307616e+01 5.2026182050673375e+00 1.9982912478851699e+01 +7437 1 0.0 4.4672758234641741e+01 5.5328821214949180e+00 1.6756755213910751e+01 +5981 1 0.0 3.9785187737562339e+01 4.0807946708161351e+00 1.6881012832730718e+01 +1781 1 0.0 4.0160555220869064e+01 7.3662299803335474e+00 1.8533413446340624e+01 +1497 1 0.0 4.1817415133731835e+01 3.6972513234782118e+00 1.7886657667781947e+01 +5814 1 0.0 4.3704105151234501e+01 5.3359762611054675e+00 2.3860910648981505e+01 +5812 2 0.0 4.2826790942933769e+01 5.5008269104707361e+00 2.4338365905875261e+01 +6362 1 0.0 4.1901717854787222e+01 6.6657358597881782e+00 2.5593962840869505e+01 +6361 2 0.0 4.1644230809111903e+01 7.0068228364060818e+00 2.6457598251172129e+01 +5813 1 0.0 4.2412128240783900e+01 4.6426825167730055e+00 2.4344267791449745e+01 +5822 1 0.0 4.4158383906347282e+01 4.8465705797529788e+00 2.7038030085020289e+01 +749 1 0.0 3.9811296712296560e+01 6.1568855386866499e+00 2.2717294387501703e+01 +2607 1 0.0 4.3473342808893335e+01 7.2221774232317930e+00 2.2594101506572223e+01 +1461 1 0.0 4.4609710354447934e+01 4.0069511708464098e+00 2.2491624445750553e+01 +5821 2 0.0 4.5055924270555039e+01 5.2233359532113282e+00 2.6874401583500774e+01 +1459 2 0.0 4.5006349738083678e+01 4.9288065769160880e+00 2.2605602817834935e+01 +748 2 0.0 4.0044501368755647e+01 7.0698549430753914e+00 2.2776320527386751e+01 +750 1 0.0 4.0909920655258439e+01 7.3065655270564527e+00 2.2442414912845472e+01 +5823 1 0.0 4.5031634789814611e+01 5.8877968822110178e+00 2.6168354282510418e+01 +8262 1 0.0 4.0093365993642067e+01 7.0617166176501511e+00 2.9047284246167031e+01 +4686 1 0.0 4.3747959441301845e+01 6.8550165272746089e+00 3.1227762091086131e+01 +5165 1 0.0 4.3224159512636859e+01 4.5639212130012385e+00 3.1484800459928785e+01 +4684 2 0.0 4.4152470545882373e+01 6.1438512345671183e+00 3.1772975666543996e+01 +8261 1 0.0 4.1033677216745318e+01 5.9965933476293944e+00 2.8186552521387984e+01 +6988 2 0.0 4.1012683358895735e+01 7.4916024208136145e+00 3.2935037954411058e+01 +3066 1 0.0 3.9810806555671562e+01 4.2290118997145951e+00 2.9767535353144368e+01 +4685 1 0.0 4.5036788464439979e+01 6.0071835896660808e+00 3.1343110439025654e+01 +8260 2 0.0 4.0503440657352805e+01 6.1624903181461397e+00 2.8973163571023470e+01 +6989 1 0.0 4.0276078318173575e+01 6.8419173158692130e+00 3.2858656450342252e+01 +5164 2 0.0 4.2585397662579091e+01 3.7306709149393731e+00 3.1359135239646001e+01 +3065 1 0.0 4.0807264087187590e+01 3.6472659020642526e+00 3.0825854010572804e+01 +2604 1 0.0 4.1450831447534469e+01 5.8257730433489927e+00 3.5329645046964174e+01 +5380 2 0.0 4.2687524970830829e+01 7.2016449171977062e+00 3.5759776359296168e+01 +6152 1 0.0 4.0793276789622276e+01 7.4536178097565857e+00 3.8317670332178807e+01 +241 2 0.0 4.4962816787848084e+01 6.6938882173646777e+00 3.4312668382169292e+01 +5382 1 0.0 4.3473430523167835e+01 6.8395830713031707e+00 3.5179556752762949e+01 +2602 2 0.0 4.0981027202540787e+01 4.9419751414160471e+00 3.5258025362065396e+01 +2603 1 0.0 4.1104685854970931e+01 4.7668721774987670e+00 3.4314235741689529e+01 +3171 1 0.0 4.4421033834192428e+01 3.8529560419264079e+00 3.7479339282980078e+01 +243 1 0.0 4.4819687438221891e+01 6.5720041156409499e+00 3.3380694516637547e+01 +8256 1 0.0 4.5188545123375540e+01 5.3409583366364872e+00 3.5779506922933152e+01 +1995 1 0.0 4.2985854958192888e+01 5.2216488001595396e+00 4.4040331363425793e+01 +2233 2 0.0 4.2643670331354066e+01 4.4581523310031770e+00 4.0809912756319449e+01 +2234 1 0.0 4.1929505686117338e+01 5.0962550560531685e+00 4.0660165354773497e+01 +2235 1 0.0 4.2939939513584072e+01 4.3270443094416091e+00 3.9840641623513861e+01 +1993 2 0.0 4.3659925303210549e+01 5.4777591491873139e+00 4.3399690098814830e+01 +7764 1 0.0 4.0060032701289281e+01 5.3597537435416944e+00 3.9631672428226878e+01 +1994 1 0.0 4.3306410319125753e+01 5.2294078255510001e+00 4.2543730960341648e+01 +7763 1 0.0 4.0176683801189057e+01 6.7744056425080919e+00 4.0496470813339698e+01 +7762 2 0.0 4.0643455198915603e+01 6.1157801838946710e+00 3.9936681068835455e+01 +5143 2 0.0 4.0136520600125067e+01 6.0845240600221855e+00 4.4027168698464976e+01 +5145 1 0.0 4.0587320902897389e+01 6.9096651804247644e+00 4.4302582415368590e+01 +636 1 0.0 4.3257506428756535e+01 1.0141233223290298e+01 1.1333634523279470e+00 +173 1 0.0 4.3225156124137307e+01 1.0763563602206963e+01 4.1555831067798064e+00 +7262 1 0.0 4.3598786741835504e+01 7.7823841003361895e+00 1.6223995398164461e+00 +4245 1 0.0 4.0933945900656816e+01 7.8823579602903937e+00 4.5024228748607475e+00 +4744 2 0.0 4.4672945580802782e+01 9.3085443002132049e+00 2.3808300827030706e+00 +634 2 0.0 4.2736378135133023e+01 1.0448115840769814e+01 3.3493421968617132e-01 +172 2 0.0 4.2882134313892195e+01 9.9995579935134771e+00 4.7147977227738442e+00 +4244 1 0.0 4.1674298288054757e+01 8.9883944959909172e+00 3.7247616274656785e+00 +8076 1 0.0 4.0944602181459985e+01 9.7739146317628638e+00 -1.7628004981152309e-01 +4243 2 0.0 4.1034208264672635e+01 8.2663518933261244e+00 3.5888245589029042e+00 +4745 1 0.0 4.4801367280435493e+01 9.6677116293187488e+00 3.2629885427140835e+00 +5118 1 0.0 4.2351603580463411e+01 8.4974291343044257e+00 9.8696370604292714e+00 +5117 1 0.0 4.1320152638000209e+01 9.3320078921649223e+00 9.1106337338195615e+00 +1838 1 0.0 4.0429874510124314e+01 1.0649606275100137e+01 7.5006334709229474e+00 +5116 2 0.0 4.2155540310841516e+01 9.3894695930421417e+00 9.6318066574859884e+00 +1837 2 0.0 3.9992521571169505e+01 9.7609841653674358e+00 7.5598210285995497e+00 +1599 1 0.0 4.4750309959963687e+01 1.0886994167383049e+01 9.3184139867342513e+00 +1598 1 0.0 4.3230998099349989e+01 1.0876864136716211e+01 9.5911421049666217e+00 +8561 1 0.0 4.5183372422992107e+01 8.1625982126594803e+00 7.7399267016246132e+00 +8349 1 0.0 4.3830990673488735e+01 8.5851297674872598e+00 5.7467960278022492e+00 +1597 2 0.0 4.4063478355712775e+01 1.1423853336202493e+01 9.7068163624875972e+00 +2552 1 0.0 4.0367465042122426e+01 7.8294150474454565e+00 7.0212661418745181e+00 +174 1 0.0 4.2587581271206382e+01 1.0463461853386564e+01 5.5248983815133990e+00 +8562 1 0.0 4.5084280182151730e+01 8.3524955042730316e+00 9.3178894327866342e+00 +8347 2 0.0 4.4389909251499667e+01 7.8358575756839706e+00 6.0401252554116818e+00 +6253 2 0.0 4.3663023306031889e+01 9.5065265995950394e+00 1.3366386592988057e+01 +126 1 0.0 4.1464260444003671e+01 9.9271801718354897e+00 1.1269893446893462e+01 +124 2 0.0 4.0975003901345467e+01 1.0195056303168659e+01 1.2130840969899834e+01 +4812 1 0.0 4.3960340495617750e+01 8.1603131646865865e+00 1.1943971502729092e+01 +125 1 0.0 4.1729606137784344e+01 1.0084044976533733e+01 1.2779691307171866e+01 +6254 1 0.0 4.4146982972823956e+01 9.1097069328934452e+00 1.4144801649078765e+01 +4823 1 0.0 4.0593533673308080e+01 7.9211704822511297e+00 1.5341245894673129e+01 +6255 1 0.0 4.4240793478422127e+01 1.0258534707924973e+01 1.3149190663150216e+01 +4810 2 0.0 4.4372707421730397e+01 7.7637081693077370e+00 1.1131990548672235e+01 +1680 1 0.0 4.0947493290735537e+01 1.0332506256128934e+01 1.6215352840380874e+01 +7349 1 0.0 3.9878256404881952e+01 8.6526739341703518e+00 1.2169673632403770e+01 +7993 2 0.0 4.4392283676025350e+01 9.4595490487454050e+00 2.0060666351340064e+01 +1782 1 0.0 3.9679941211532537e+01 8.6702284915129564e+00 1.7844428808015167e+01 +7994 1 0.0 4.3801192130943406e+01 9.0899745912183612e+00 1.9295086340966719e+01 +2927 1 0.0 4.4104778650028997e+01 8.2736111347906682e+00 1.7292053339015105e+01 +2926 2 0.0 4.3347718918863592e+01 8.2363352798821712e+00 1.7897520453468992e+01 +2606 1 0.0 4.3305018520774773e+01 8.3177175746616125e+00 2.1459156078856516e+01 +1678 2 0.0 4.0866787461223517e+01 9.4110443444168741e+00 1.6671161116352387e+01 +4559 1 0.0 4.4300826367837438e+01 1.1070846564847953e+01 2.0041072012403767e+01 +1679 1 0.0 4.1795104701359698e+01 9.1196394780698284e+00 1.6965312931496932e+01 +186 1 0.0 4.2938538503992781e+01 9.5907905288758819e+00 2.3656595529196647e+01 +7829 1 0.0 4.2968032076395140e+01 9.9712253033046849e+00 2.6037452755826301e+01 +185 1 0.0 4.2799664851576736e+01 1.1043424018530022e+01 2.4211333336272101e+01 +184 2 0.0 4.2438709084915452e+01 1.0105117760714672e+01 2.4294988401020539e+01 +7828 2 0.0 4.3095852473477464e+01 9.7252530816512124e+00 2.7005681525247375e+01 +375 1 0.0 4.0976003881483990e+01 1.1293340520665527e+01 2.3074942990094552e+01 +7830 1 0.0 4.3925437218381170e+01 9.2528943509761810e+00 2.7122660572305101e+01 +6363 1 0.0 4.1628513098706662e+01 7.9873140134354621e+00 2.6516886981977844e+01 +2605 2 0.0 4.2843812831975882e+01 7.6645590071467353e+00 2.2028429077283370e+01 +1007 1 0.0 4.3369852487045343e+01 8.7491274355109692e+00 3.0710380598854510e+01 +1248 1 0.0 3.9605318495806600e+01 8.6148356982074983e+00 3.2724621595482063e+01 +6027 1 0.0 3.9679092438145467e+01 9.4023468538216477e+00 3.0544314181752753e+01 +7127 1 0.0 4.5161138578842767e+01 1.0717965959957878e+01 3.0903356391735951e+01 +1466 1 0.0 4.2693679272661214e+01 1.1214801937231698e+01 2.7712583581469783e+01 +6026 1 0.0 4.0232918723379917e+01 9.8141565347891646e+00 2.9163633840318937e+01 +1008 1 0.0 4.1907569985565523e+01 8.2293619048152546e+00 3.0227626640283773e+01 +1006 2 0.0 4.2727297380122792e+01 8.0348548840347629e+00 3.0768909414924948e+01 +6025 2 0.0 4.0019249950591067e+01 9.0251772624488176e+00 2.9689471737796712e+01 +6990 1 0.0 4.1362903172797623e+01 7.6431316962970888e+00 3.2027003947412354e+01 +7553 1 0.0 4.1874376232307668e+01 1.0199454562736983e+01 3.5338995719766700e+01 +6151 2 0.0 4.1102725045187341e+01 8.0976792811845968e+00 3.7668276458110086e+01 +7552 2 0.0 4.1886340379086533e+01 9.6622373910702635e+00 3.4510577394395966e+01 +7612 2 0.0 4.4359152777225894e+01 9.7042042267620587e+00 3.7126673715373045e+01 +7614 1 0.0 4.4302742454915339e+01 9.4848018328165775e+00 3.6143102608348173e+01 +3279 1 0.0 4.4907580901085616e+01 7.9036360640486034e+00 3.7991074801865551e+01 +7554 1 0.0 4.2169769711965280e+01 1.0272694213547574e+01 3.3784307486567087e+01 +5381 1 0.0 4.2318037271650105e+01 7.8944956443659322e+00 3.5107498725484987e+01 +1644 1 0.0 4.0027445032189398e+01 1.1024556338350445e+01 3.7449517926364564e+01 +7613 1 0.0 4.5228583725503761e+01 1.0217965606740302e+01 3.7240907691954902e+01 +3452 1 0.0 3.9571721835786541e+01 8.7249782844329911e+00 3.6818768349571272e+01 +6153 1 0.0 4.1807322584848173e+01 7.6755182151345434e+00 3.7096377235636893e+01 +3415 2 0.0 4.2143713708930548e+01 9.9327088202101432e+00 3.9854014411544711e+01 +1254 1 0.0 4.0308969069972086e+01 1.0920144845615441e+01 4.2547396877581050e+01 +1252 2 0.0 3.9833910414776518e+01 1.1449743188629308e+01 4.1834801923895625e+01 +3417 1 0.0 4.1284403507356522e+01 1.0285755879060806e+01 4.0144190901517447e+01 +7178 1 0.0 4.4860176454999824e+01 1.1371511869974301e+01 4.1600540992941063e+01 +1351 2 0.0 4.4184149272035036e+01 8.5114945270471551e+00 4.3550870854010370e+01 +1352 1 0.0 4.5115989646563101e+01 8.5505553065639432e+00 4.3385367939745052e+01 +7179 1 0.0 4.3764461599853973e+01 1.0773758631387349e+01 4.0699559274218501e+01 +3416 1 0.0 4.2009241864454900e+01 9.6513662974424559e+00 3.8902068654251693e+01 +7177 2 0.0 4.4619747887793068e+01 1.1248121952745198e+01 4.0652734214179461e+01 +8074 2 0.0 4.0266605168499467e+01 9.2242026400928570e+00 4.4062871227152570e+01 +1353 1 0.0 4.3899794544823223e+01 7.6087004148241659e+00 4.3544718103340657e+01 +635 1 0.0 4.3228731332043246e+01 9.9934643926540581e+00 4.4254664972444090e+01 +5767 2 0.0 4.3307524433098649e+01 1.2254562799710758e+01 3.1775590165326331e+00 +1074 1 0.0 4.4796436923450543e+01 1.4583854585659383e+01 1.6278413271233849e-01 +6722 1 0.0 4.0171776831619809e+01 1.3750221091901048e+01 3.5237647305753317e+00 +6721 2 0.0 3.9984067752852894e+01 1.3928027494793941e+01 4.4842790053257149e+00 +8479 2 0.0 4.4434311293675115e+01 1.4504091541305536e+01 4.3472759207984852e+00 +5769 1 0.0 4.3710116947455731e+01 1.2149969373785700e+01 2.3094374550524304e+00 +6723 1 0.0 4.0583082029536349e+01 1.4594062045235981e+01 4.8211749142680000e+00 +3878 1 0.0 4.0811073995075276e+01 1.3574138563455007e+01 1.0171710073921838e+00 +8481 1 0.0 4.3788458697565289e+01 1.4707229834324957e+01 5.0770255916145057e+00 +4360 2 0.0 4.2497223133428527e+01 1.3454940064478929e+01 -1.5077900428818347e-02 +5768 1 0.0 4.3682778946888604e+01 1.3091761541916767e+01 3.5705386017820198e+00 +3877 2 0.0 3.9910584970785855e+01 1.3694739014860758e+01 1.4212436548322278e+00 +3879 1 0.0 3.9569522891377026e+01 1.2813344425565418e+01 1.5430782264308944e+00 +4362 1 0.0 4.2511827693357681e+01 1.2534443213482698e+01 -3.1301012485032742e-01 +7319 1 0.0 4.3073800205186338e+01 1.5439381005870183e+01 1.6417240561296269e+00 +6859 2 0.0 4.3546633136215036e+01 1.4065917860447465e+01 8.3000773595723540e+00 +7891 2 0.0 4.2212944399953450e+01 1.5108479530350577e+01 5.9675144858634850e+00 +845 1 0.0 4.0569062443506091e+01 1.2822566971915235e+01 5.9226479158816403e+00 +6861 1 0.0 4.3789394442132867e+01 1.3206404273997290e+01 8.7421529796123068e+00 +844 2 0.0 4.0896166176299189e+01 1.2350420382171460e+01 6.6804732904366890e+00 +7892 1 0.0 4.2557183941993117e+01 1.4782285357884424e+01 6.8050030882236943e+00 +5294 1 0.0 4.0617633487492270e+01 1.4101389502171040e+01 9.3026859971766331e+00 +5293 2 0.0 4.1278780831947543e+01 1.4454169444058561e+01 9.9057751820071367e+00 +846 1 0.0 4.1773708502016213e+01 1.2619482258102774e+01 6.9898694045044385e+00 +6860 1 0.0 4.3080752437828622e+01 1.4524999655298565e+01 9.0106543300025645e+00 +5295 1 0.0 4.1579941745106566e+01 1.3878049661201333e+01 1.0679810107551953e+01 +6611 1 0.0 4.1512777828534446e+01 1.2103478001747980e+01 1.1615112807805421e+01 +5466 1 0.0 4.4542722018838674e+01 1.2093016888607471e+01 1.1727098396268032e+01 +6612 1 0.0 4.1585427642042511e+01 1.3318883216911486e+01 1.2531755462019520e+01 +6610 2 0.0 4.2110128146705406e+01 1.2854227620360458e+01 1.1838190958424901e+01 +1131 1 0.0 4.4391432889359216e+01 1.2458176134635796e+01 1.4004023148659069e+01 +5464 2 0.0 4.5073673366922790e+01 1.1710230553799731e+01 1.2430224139231676e+01 +1129 2 0.0 4.4340570676026580e+01 1.2553933846978243e+01 1.4966861955640445e+01 +1130 1 0.0 4.3717343689858083e+01 1.1858574975199598e+01 1.5288559811036306e+01 +7020 1 0.0 3.9698265387314585e+01 1.1927956169027643e+01 1.5582242690366138e+01 +7734 1 0.0 4.1328443435792956e+01 1.4683938617145936e+01 1.4525231144998754e+01 +7018 2 0.0 4.0601719642107071e+01 1.2003441779490016e+01 1.5931567794746279e+01 +7733 1 0.0 4.0752825981576429e+01 1.3360767614117311e+01 1.4753299649596089e+01 +7732 2 0.0 4.0766840964780648e+01 1.4006930824030754e+01 1.4075225614059590e+01 +2590 2 0.0 4.0235191793561640e+01 1.5153546843672940e+01 1.8173608125510167e+01 +4509 1 0.0 4.3752722154323770e+01 1.3114827551002932e+01 2.1042992506718470e+01 +2592 1 0.0 3.9995153056121360e+01 1.4274948948020574e+01 1.8485931955997739e+01 +4507 2 0.0 4.3021639859883159e+01 1.3380540130043483e+01 2.1692912789529395e+01 +1805 1 0.0 4.0113534762185083e+01 1.2108066776818562e+01 2.0328375347677870e+01 +1804 2 0.0 3.9979210015223991e+01 1.2313818767425898e+01 1.9370196019663581e+01 +4508 1 0.0 4.2560668552394418e+01 1.4151829869659817e+01 2.1239254607325783e+01 +7509 1 0.0 4.4815593718881182e+01 1.4705603352870197e+01 1.7847774775194065e+01 +4644 1 0.0 4.2136385259253110e+01 1.2582157904422751e+01 1.8344966310763372e+01 +4643 1 0.0 4.3631905760660814e+01 1.2733017595323506e+01 1.8423644528622599e+01 +4642 2 0.0 4.2890335001147207e+01 1.2797857537250525e+01 1.7779355578037613e+01 +4558 2 0.0 4.4620902301336734e+01 1.2042756442677099e+01 1.9981269080039898e+01 +1271 1 0.0 4.1088211979610833e+01 1.5231131086964190e+01 1.9658035458696407e+01 +1270 2 0.0 4.1795261376295620e+01 1.5380011789182621e+01 2.0294290282216075e+01 +7507 2 0.0 4.5016844294646475e+01 1.4696092185699907e+01 1.6914991708441455e+01 +2525 1 0.0 4.1463050707857526e+01 1.5355728883399257e+01 1.6723955658627116e+01 +7019 1 0.0 4.0637793181340790e+01 1.2325204011014176e+01 1.6830432106445198e+01 +7508 1 0.0 4.4651977346718404e+01 1.3854866327120757e+01 1.6612464771293350e+01 +534 1 0.0 4.2023685322388872e+01 1.3214455845916200e+01 2.5227118383224845e+01 +373 2 0.0 4.0505421028684609e+01 1.2033496769796709e+01 2.2678854980008747e+01 +532 2 0.0 4.1786649273219119e+01 1.3662529450293286e+01 2.6048523351647702e+01 +5330 1 0.0 4.3336737365352036e+01 1.3083972198598891e+01 2.3283259401386616e+01 +533 1 0.0 4.0783601061522994e+01 1.3748921983467939e+01 2.6075196995244923e+01 +6119 1 0.0 4.2800917576619391e+01 1.5257488935139113e+01 2.5856839895321890e+01 +5331 1 0.0 4.4473891187499930e+01 1.2616325648464601e+01 2.4230036428221918e+01 +5329 2 0.0 4.3539438099240506e+01 1.2457442709284246e+01 2.4074474450557620e+01 +123 1 0.0 3.9961457969374990e+01 1.5257425473690141e+01 2.7320922636357825e+01 +374 1 0.0 4.1230839612490115e+01 1.2430431228905093e+01 2.2224829911689866e+01 +1357 2 0.0 4.0346296221842820e+01 1.1806115158699152e+01 3.0456838893577327e+01 +6920 1 0.0 4.5005379678739047e+01 1.3258842229975532e+01 3.0477698743896617e+01 +1467 1 0.0 4.2233095782482479e+01 1.2645834843160316e+01 2.7792356715404072e+01 +6921 1 0.0 4.4219884704825660e+01 1.2223475878336959e+01 2.9540253569320353e+01 +1934 1 0.0 4.0867893754159084e+01 1.3265214665403022e+01 3.2930635559175585e+01 +6919 2 0.0 4.4972004997354375e+01 1.2342583372910738e+01 3.0133237921709757e+01 +3340 2 0.0 4.5176089634528573e+01 1.4972209648465968e+01 3.1271841348497468e+01 +1465 2 0.0 4.2501887098452308e+01 1.1948015174852154e+01 2.8386219352674441e+01 +1359 1 0.0 4.0649783093256460e+01 1.1797275524373566e+01 3.1396248845230684e+01 +1358 1 0.0 4.1080339871671619e+01 1.2231437903857023e+01 2.9965285041270942e+01 +3832 2 0.0 4.0220486359874450e+01 1.4776973230719408e+01 3.2966478116075052e+01 +1061 1 0.0 4.2545062538846153e+01 1.3856887657176543e+01 3.4470032004195716e+01 +4131 1 0.0 4.2115625357569193e+01 1.2597297141011779e+01 3.7529168661861647e+01 +4129 2 0.0 4.2453302015976007e+01 1.2113907433427430e+01 3.6755774934873671e+01 +1060 2 0.0 4.2937832645917609e+01 1.4767437201228667e+01 3.4587492397434943e+01 +1062 1 0.0 4.2317419295444616e+01 1.5171459215148303e+01 3.5160574434996875e+01 +3834 1 0.0 4.0135267473179006e+01 1.5253262669034013e+01 3.3777929759798511e+01 +189 1 0.0 4.4897543285193166e+01 1.3851023248075645e+01 3.3614611406760204e+01 +1642 2 0.0 3.9789467088656693e+01 1.1591793019646930e+01 3.8200035259097305e+01 +3271 2 0.0 3.9688645842226563e+01 1.4487571845023464e+01 3.8192943555443222e+01 +8615 1 0.0 4.5058060874097492e+01 1.4484652589117248e+01 3.7223985090927030e+01 +3272 1 0.0 3.9745383412824587e+01 1.3638084172852777e+01 3.7736948136543305e+01 +4130 1 0.0 4.3121938563202789e+01 1.1506812205732304e+01 3.7116891622337178e+01 +1935 1 0.0 4.0601739927699157e+01 1.2020218876369633e+01 3.3853259875772196e+01 +1933 2 0.0 4.1209511307877747e+01 1.2366347144095135e+01 3.3231436314547381e+01 +899 1 0.0 4.2742270883656602e+01 1.5086339440323485e+01 3.9342920885667922e+01 +443 1 0.0 4.3794194470892478e+01 1.3139898883282484e+01 4.0594846427854947e+01 +616 2 0.0 4.0191889398726296e+01 1.4590137758733002e+01 4.0898550877472033e+01 +442 2 0.0 4.3727575696806518e+01 1.4107217405924036e+01 4.0593652409654766e+01 +4161 1 0.0 4.1455969135652083e+01 1.5173361663906466e+01 4.2210550294597638e+01 +618 1 0.0 3.9783035641045629e+01 1.4616753740786022e+01 4.0021001860271838e+01 +4361 1 0.0 4.2313055423549528e+01 1.3932551859756899e+01 4.3816947319160519e+01 +444 1 0.0 4.4717611750178470e+01 1.4352381058713840e+01 4.0583192903544528e+01 +1253 1 0.0 4.0451166161388130e+01 1.1940414606309108e+01 4.1285941482714861e+01 +4160 1 0.0 4.2856450497155599e+01 1.4895882002395279e+01 4.1889514069438135e+01 +4159 2 0.0 4.2316615826053827e+01 1.5263760743356880e+01 4.2621186698528660e+01 +2468 1 0.0 4.5124810977224222e+01 1.2274510662938441e+01 4.3814065017117755e+01 +1750 2 0.0 4.3816414957918482e+01 1.8954872033540852e+01 1.2996624558801915e+00 +1751 1 0.0 4.3509816409232663e+01 1.8106405813610266e+01 1.6723442842352332e+00 +1752 1 0.0 4.4001006553876287e+01 1.8659083441719073e+01 3.8154413100202622e-01 +5127 1 0.0 4.0684393509746791e+01 1.7953327468239209e+01 2.8470899206330373e+00 +5125 2 0.0 4.1572257766121055e+01 1.8376551604589409e+01 2.9883273724740365e+00 +6368 1 0.0 4.0858804693337376e+01 1.9297778955423869e+01 9.6653368760327507e-01 +6594 1 0.0 3.9829552696832458e+01 1.6703931497785263e+01 9.2732202201701730e-01 +5126 1 0.0 4.2050508715758973e+01 1.7744373239766166e+01 3.5446169939771499e+00 +7318 2 0.0 4.3797499820709497e+01 1.6062820676142962e+01 1.6488163933985629e+00 +7320 1 0.0 4.4410577360838005e+01 1.5560842079602224e+01 2.2197337287350183e+00 +7718 1 0.0 4.3703451853022230e+01 1.9169154804024714e+01 5.1135747011738886e+00 +6592 2 0.0 3.9570224173384830e+01 1.6701326421350227e+01 1.8654030672166733e+00 +264 1 0.0 4.3982654955752899e+01 1.7915799401412919e+01 8.9597489080692494e+00 +1476 1 0.0 4.2023275872174828e+01 1.8031715064344915e+01 7.3983800916745217e+00 +7717 2 0.0 4.4283904230479479e+01 1.8460260155109868e+01 5.4706927784371127e+00 +7893 1 0.0 4.2017562657093727e+01 1.6038986703405079e+01 6.2225826880108572e+00 +262 2 0.0 4.3632456919600664e+01 1.7400614323056470e+01 8.2251105699715801e+00 +4706 1 0.0 4.1931553987906973e+01 1.9269845693732684e+01 1.0142532744369927e+01 +7719 1 0.0 4.3864685276128689e+01 1.8051846043436171e+01 6.2521352578698330e+00 +1474 2 0.0 4.1390821542320275e+01 1.7705216675205111e+01 6.7221999883626973e+00 +263 1 0.0 4.3764302609260454e+01 1.6452674443032645e+01 8.4303448166455173e+00 +5188 2 0.0 3.9620830705461508e+01 1.6745491508966630e+01 1.0236049794065451e+01 +5190 1 0.0 3.9969370013046735e+01 1.7470839652691566e+01 9.6830487810318555e+00 +1475 1 0.0 4.0509977542629272e+01 1.7754869832741843e+01 7.1654707497716599e+00 +5189 1 0.0 4.0461165493640351e+01 1.6187055373213724e+01 1.0316014137924331e+01 +4705 2 0.0 4.1255245648827540e+01 1.9311582025112198e+01 9.4337242646778545e+00 +6169 2 0.0 4.3807003486682120e+01 1.9066589369254721e+01 1.3909390108611060e+01 +2526 1 0.0 4.2884531671717845e+01 1.5519368646333616e+01 1.6065095273529959e+01 +6170 1 0.0 4.4232579479073806e+01 1.8279781618034082e+01 1.4321587676600918e+01 +2524 2 0.0 4.1952374994071974e+01 1.5699056885446037e+01 1.5931448562137440e+01 +1578 1 0.0 4.3851567781003460e+01 1.9285461884099039e+01 1.1829347755498588e+01 +138 1 0.0 4.0673067830607430e+01 1.7324787628936765e+01 1.6411788307893854e+01 +137 1 0.0 4.0248027866475390e+01 1.8913684725001968e+01 1.6158056344905788e+01 +1224 1 0.0 4.5099547697809747e+01 1.6436734665325432e+01 1.6313233864510650e+01 +7339 2 0.0 3.9613298931661433e+01 1.8214160213760120e+01 1.3169574203420968e+01 +1576 2 0.0 4.3695522229222433e+01 1.9296158688051619e+01 1.0866111710529369e+01 +828 1 0.0 4.1547716326684416e+01 1.8821859714119164e+01 1.8973374303574950e+01 +1487 1 0.0 4.4938519983148552e+01 1.6428971195271266e+01 2.0972214468899747e+01 +826 2 0.0 4.1181637063086292e+01 1.8679744497997103e+01 1.9845030234709281e+01 +1272 1 0.0 4.1248895297586927e+01 1.5661202074495172e+01 2.1078357064677615e+01 +136 2 0.0 4.0102908472623412e+01 1.8104285668064051e+01 1.6665179090055567e+01 +827 1 0.0 4.0344306147932230e+01 1.8159574449035169e+01 1.9669740595076306e+01 +377 1 0.0 4.3241299731295086e+01 1.6154640267118740e+01 1.9577109096492432e+01 +378 1 0.0 4.4290138167543994e+01 1.6985855736638449e+01 1.8951158583262842e+01 +376 2 0.0 4.4162233318389170e+01 1.6105538800890599e+01 1.9304419978960535e+01 +6120 1 0.0 4.3269522221927552e+01 1.6463241735208012e+01 2.4975588212594147e+01 +6750 1 0.0 4.3625381749365872e+01 1.6634514179449397e+01 2.2940463966933116e+01 +6118 2 0.0 4.3392468619005321e+01 1.6076815366919003e+01 2.5905814778534666e+01 +6749 1 0.0 4.2986218646836434e+01 1.7926403844274560e+01 2.3504993787169528e+01 +6748 2 0.0 4.2764579112895497e+01 1.7009305411050363e+01 2.3236232138606475e+01 +4279 2 0.0 4.0033466269673426e+01 1.6208573473161778e+01 2.2314253328913715e+01 +4280 1 0.0 4.0589136302954678e+01 1.6925570935940829e+01 2.2674134286863573e+01 +4534 2 0.0 4.0660362988683495e+01 1.8907197413702292e+01 2.4770742071319230e+01 +4140 1 0.0 4.3199507792113145e+01 1.9147928416563712e+01 2.7134396618675467e+01 +4481 1 0.0 4.4036879236002797e+01 1.7241173464340456e+01 2.7257638265531604e+01 +4535 1 0.0 4.1475266027726001e+01 1.9151472987485359e+01 2.5242518818623701e+01 +1609 2 0.0 4.3406010344828658e+01 1.6947940176042700e+01 3.0268708359153347e+01 +1550 1 0.0 4.0239384390865560e+01 1.8171904890613646e+01 3.2744889543195683e+01 +4482 1 0.0 4.4078802737715272e+01 1.7369395413514987e+01 2.8804018304775784e+01 +1611 1 0.0 4.3128302068166583e+01 1.7696824329993646e+01 3.0781665335793019e+01 +4409 1 0.0 4.2629586347076412e+01 1.9256930196074730e+01 3.2388956564303697e+01 +5322 1 0.0 4.1986907679701972e+01 1.6451098023690758e+01 2.8768823111173681e+01 +5321 1 0.0 4.0634151226457952e+01 1.7188075629943299e+01 2.8703111728834592e+01 +4480 2 0.0 4.4273299514408386e+01 1.7884297209290033e+01 2.7998574387001202e+01 +5320 2 0.0 4.1098966146737659e+01 1.6422937153476195e+01 2.8348019984839489e+01 +1610 1 0.0 4.3972042923988923e+01 1.6496561631745802e+01 3.0803255160171414e+01 +1551 1 0.0 4.0777890464712783e+01 1.6988383348517026e+01 3.1921660583958268e+01 +1549 2 0.0 4.0783142168735175e+01 1.7971149092880552e+01 3.1978093185047523e+01 +5197 2 0.0 4.1735183249017787e+01 1.8758417979410090e+01 3.6554794529674425e+01 +4573 2 0.0 4.4427817113993555e+01 1.6980360931298534e+01 3.4069218198580288e+01 +2704 2 0.0 4.0621888205047775e+01 1.6200307540002552e+01 3.5854576466073794e+01 +5199 1 0.0 4.2667689286445636e+01 1.8996045448483393e+01 3.6269357316457885e+01 +2706 1 0.0 3.9859569614249935e+01 1.6756931636962019e+01 3.5590336638592873e+01 +4574 1 0.0 4.3931755101072881e+01 1.6147558156904612e+01 3.3944319136415970e+01 +5198 1 0.0 4.1434237127171158e+01 1.8029399723695278e+01 3.6010013416954138e+01 +898 2 0.0 4.2403691359289319e+01 1.5697086030832622e+01 3.8716521448790829e+01 +4575 1 0.0 4.4342463631751954e+01 1.7053302926428046e+01 3.5042198050141621e+01 +2705 1 0.0 4.0462267627816011e+01 1.5780422968877740e+01 3.6737747381264512e+01 +4751 1 0.0 3.9754384938734738e+01 1.9356347174164735e+01 3.7311319030251909e+01 +3242 1 0.0 4.3387729527937253e+01 1.7485024489087682e+01 3.8536028320517261e+01 +3243 1 0.0 4.4010831613679827e+01 1.8881193576754399e+01 3.8925461777861997e+01 +5917 2 0.0 4.1063627612090180e+01 1.7435747932964922e+01 4.4089826664077023e+01 +3241 2 0.0 4.3835483911669769e+01 1.7998731674696437e+01 3.9282124450527306e+01 +6345 1 0.0 4.5024381310155512e+01 1.9183256050093345e+01 4.2183257923368174e+01 +4467 1 0.0 4.0572625284585136e+01 1.8223783021942868e+01 4.1270866206567177e+01 +5918 1 0.0 4.1737187009688540e+01 1.6890982519474672e+01 4.3599327032524172e+01 +5919 1 0.0 4.0408711647941175e+01 1.7862334249343419e+01 4.3424342760141201e+01 +4376 1 0.0 4.2789619495976211e+01 1.9035272253891314e+01 4.0515711796119092e+01 +4465 2 0.0 3.9736693397403620e+01 1.8111619316886614e+01 4.1726455730810358e+01 +900 1 0.0 4.1601791126704420e+01 1.6034051954094128e+01 3.9091327868955247e+01 +4249 2 0.0 4.2198235516979096e+01 2.2186957417747099e+01 1.5400432812166314e+00 +4251 1 0.0 4.3164960221995720e+01 2.1938399035959879e+01 1.6133615242893466e+00 +4250 1 0.0 4.1591757297150913e+01 2.1391724655815800e+01 1.4050724064461957e+00 +6367 2 0.0 4.0361985292625327e+01 2.0080435617863056e+01 1.1752233313149538e+00 +364 2 0.0 4.2754588319819298e+01 2.0668543988094999e+01 4.6074166410284523e+00 +7396 2 0.0 4.5114828009990923e+01 2.2372345176087826e+01 1.6389503085623940e+00 +366 1 0.0 4.2162811296927430e+01 2.0237975663455320e+01 3.9800603861370405e+00 +6369 1 0.0 3.9651921663436930e+01 2.0413346145842858e+01 5.2240709832073096e-01 +1577 1 0.0 4.4180257664980509e+01 2.0020486302032456e+01 1.0379434675767760e+01 +4097 1 0.0 4.5166063891077748e+01 2.1406205255798284e+01 5.8635318717840947e+00 +4381 2 0.0 4.0964484213938690e+01 2.1344341214449432e+01 7.0388608354342477e+00 +4096 2 0.0 4.4538337764713695e+01 2.2067459246182281e+01 6.1638948487394352e+00 +4383 1 0.0 4.0325199176345762e+01 2.1245585151393765e+01 6.2902867721929434e+00 +7609 2 0.0 4.4952070435364305e+01 2.1327440399170268e+01 9.0999059667672864e+00 +365 1 0.0 4.2214026957522435e+01 2.0721921717872327e+01 5.4595090869340446e+00 +4098 1 0.0 4.3767163442412333e+01 2.1876572663723660e+01 5.6397893510120038e+00 +4707 1 0.0 4.0557575125062890e+01 1.9802432818119293e+01 9.8949535312373644e+00 +4382 1 0.0 4.0819818409540638e+01 2.0518239666620079e+01 7.6118351675298346e+00 +7610 1 0.0 4.4452034713088601e+01 2.1156208730494750e+01 8.2409009965818285e+00 +7113 1 0.0 4.3795171269962175e+01 2.2905114077717258e+01 9.8452581086987632e+00 +4872 1 0.0 3.9636630033429640e+01 2.2766928287604244e+01 7.7386551244977611e+00 +4213 2 0.0 4.0093179105892148e+01 2.1168311386739386e+01 1.6017749329890975e+01 +4214 1 0.0 4.1074480716294119e+01 2.1088767716115857e+01 1.6138222592686219e+01 +4860 1 0.0 4.3111906497953683e+01 2.2139027601440649e+01 1.4909184118978555e+01 +6171 1 0.0 4.4567068657963674e+01 1.9700132463844479e+01 1.3891061900553758e+01 +4859 1 0.0 4.3082536000599909e+01 2.0571379126918021e+01 1.4922784509203554e+01 +7969 2 0.0 3.9689482600218795e+01 2.3020302809300986e+01 1.3770341001698597e+01 +4858 2 0.0 4.2853198762309631e+01 2.1375054445686441e+01 1.5508394582013246e+01 +7970 1 0.0 3.9922090271499314e+01 2.2634527956856786e+01 1.2911516880390614e+01 +4215 1 0.0 3.9971975965511220e+01 2.1556657814434217e+01 1.5141651849717427e+01 +7357 2 0.0 3.9635841517705387e+01 2.1318981126417704e+01 1.1137947085640565e+01 +7112 1 0.0 4.3455600995493555e+01 2.3232541333757592e+01 1.1374169888471947e+01 +7359 1 0.0 3.9839310218802119e+01 2.2274325575736061e+01 1.0910413598969802e+01 +2865 1 0.0 4.4644697063494320e+01 1.9410038916572034e+01 1.8471294465209468e+01 +1440 1 0.0 4.1495261767160819e+01 2.0863216477012397e+01 2.0459340064700346e+01 +4957 2 0.0 4.3523577810392844e+01 2.1087841828765086e+01 1.8254920230074266e+01 +4958 1 0.0 4.3342875870583732e+01 2.1092458503020747e+01 1.7304737984568188e+01 +1439 1 0.0 4.2004645520634149e+01 2.1938003395430385e+01 1.9413763866614403e+01 +4959 1 0.0 4.4298830034431091e+01 2.1631947137229254e+01 1.8346292694643306e+01 +63 1 0.0 4.0686139189866424e+01 2.2820359443113219e+01 2.1313744535205394e+01 +1438 2 0.0 4.1661720325578372e+01 2.1803070689380288e+01 2.0353968074226785e+01 +3036 1 0.0 4.3556248021022149e+01 2.1261101886878983e+01 2.0926292729569997e+01 +6954 1 0.0 4.1352985228665219e+01 2.2844046700050047e+01 1.6998175603090630e+01 +3034 2 0.0 4.4349696895171903e+01 2.0988524763104081e+01 2.1496558477902237e+01 +3035 1 0.0 4.4669381046469688e+01 2.1781403917377499e+01 2.1949779619976926e+01 +6043 2 0.0 4.5043588496493953e+01 2.3072089606672122e+01 2.3407757086154650e+01 +8157 1 0.0 3.9784755032122838e+01 2.1793352942010383e+01 2.3306918971138735e+01 +7058 1 0.0 4.5053926918073294e+01 2.2360992198821151e+01 2.7094629697975609e+01 +394 2 0.0 4.1787095987019136e+01 2.2021889293787819e+01 2.4946499229677354e+01 +7637 1 0.0 4.4254426348682159e+01 2.0144457851567591e+01 2.2899336977920068e+01 +395 1 0.0 4.1919676929254237e+01 2.2812034845411652e+01 2.4444563341160716e+01 +4138 2 0.0 4.3042375346150330e+01 1.9974272426737247e+01 2.6631861972018744e+01 +1106 1 0.0 4.0100764373013362e+01 2.1354315056266152e+01 2.7292485732121900e+01 +4139 1 0.0 4.2273492301560232e+01 2.0329556908078615e+01 2.7166264273657500e+01 +6045 1 0.0 4.4905190114926782e+01 2.2977762482459379e+01 2.4349988652521066e+01 +7636 2 0.0 4.4254416564530878e+01 1.9549888304078564e+01 2.3763148349825439e+01 +396 1 0.0 4.2625134213532462e+01 2.1908217627333290e+01 2.5401772047097207e+01 +4536 1 0.0 4.0516093318000181e+01 1.9749500799625356e+01 2.4273455595090745e+01 +7638 1 0.0 4.3696114924514447e+01 2.0026678965281661e+01 2.4365079514227407e+01 +7057 2 0.0 4.4562438451204521e+01 2.2821986011347153e+01 2.6365361914875866e+01 +6213 1 0.0 4.4536280898794033e+01 2.2946476464398216e+01 2.9136367725219060e+01 +1107 1 0.0 4.0022644864546010e+01 2.0053522833466708e+01 2.8165282128251349e+01 +6755 1 0.0 4.2933236708032858e+01 2.2675571097068797e+01 3.0631836746502305e+01 +6754 2 0.0 4.2529841684633375e+01 2.2414908251399947e+01 3.1472790684895706e+01 +4410 1 0.0 4.3419167673806179e+01 2.0560828309328055e+01 3.2054959175541342e+01 +6756 1 0.0 4.1551970762342606e+01 2.2293564224401404e+01 3.1274959189217252e+01 +1105 2 0.0 4.0561148029564073e+01 2.0886334473706647e+01 2.8022440725038209e+01 +4691 1 0.0 3.9958022104104622e+01 2.2019793356280548e+01 2.9673463508127444e+01 +4690 2 0.0 3.9827263835319656e+01 2.2379268017216319e+01 3.0524994361220791e+01 +7022 1 0.0 4.5224585878621220e+01 2.2777135114996245e+01 3.2268006888063709e+01 +4408 2 0.0 4.3546017439818009e+01 1.9585597226613270e+01 3.2158714917855491e+01 +5885 1 0.0 4.1217021895500977e+01 2.2716751648985912e+01 2.8256487183929863e+01 +5334 1 0.0 4.5120345156139166e+01 1.9636538310100896e+01 3.0682128460218969e+01 +1712 1 0.0 4.5056946147724929e+01 1.9548401402208796e+01 3.4871456565603324e+01 +8563 2 0.0 4.3425864625841101e+01 2.2461809182895724e+01 3.5607009685164030e+01 +8004 1 0.0 4.1519178682081403e+01 2.2207002435472994e+01 3.4729754850133659e+01 +6270 1 0.0 4.3811814563706911e+01 2.3322469375468717e+01 3.4248856066850337e+01 +8564 1 0.0 4.3831420292546923e+01 2.1598545536879538e+01 3.5758439947519420e+01 +1004 1 0.0 4.1460033011962643e+01 2.0723000355927137e+01 3.7965478952084169e+01 +8002 2 0.0 4.0575516683074845e+01 2.2422659929556474e+01 3.4710590639262549e+01 +1711 2 0.0 4.4592708380665876e+01 1.9699615745834191e+01 3.5733114590967361e+01 +8003 1 0.0 4.0588062873531769e+01 2.2938670193877538e+01 3.5563245672490822e+01 +8565 1 0.0 4.3877948227138468e+01 2.2940029751374748e+01 3.6375187345320484e+01 +2288 1 0.0 4.3492344126789874e+01 2.2424475573100096e+01 4.2996458379919559e+01 +4375 2 0.0 4.2083223528498991e+01 1.9544852720507109e+01 4.1044328055761767e+01 +2287 2 0.0 4.3417797347832433e+01 2.1450508466880944e+01 4.3115568494683941e+01 +5239 2 0.0 4.4635839131541005e+01 2.0412981633243291e+01 3.8813272649053303e+01 +2289 1 0.0 4.3356676600379764e+01 2.1271446925327673e+01 4.4052106457703829e+01 +1005 1 0.0 4.1344352863575629e+01 2.0518443839812129e+01 3.9604843727207637e+01 +4377 1 0.0 4.2552480100116924e+01 2.0148036150832162e+01 4.1738979967011659e+01 +5241 1 0.0 4.4274701401078858e+01 2.1013156901021556e+01 3.9450595991731959e+01 +3760 2 0.0 4.4536363249712153e+01 2.2884075092506922e+01 4.0045889834332385e+01 +3761 1 0.0 4.5022436073665560e+01 2.3102530910832218e+01 4.0836509271369891e+01 +4154 1 0.0 4.0998742511336715e+01 2.2707169760602643e+01 3.9083083780473686e+01 +1003 2 0.0 4.1019042000193750e+01 2.1001378557934860e+01 3.8802709766915711e+01 +1594 2 0.0 4.2479760157808272e+01 2.4252462840998955e+01 4.0227872737709722e+00 +220 2 0.0 4.0510650624364402e+01 2.4279155875404349e+01 1.8241920910229976e+00 +1596 1 0.0 4.3415242361221672e+01 2.4179620843376448e+01 4.2465963463252345e+00 +221 1 0.0 3.9971052985170239e+01 2.3685025987262403e+01 2.3739692678415216e+00 +222 1 0.0 4.1312120448152854e+01 2.3604242586205920e+01 1.6247380618632681e+00 +605 1 0.0 3.9867330458082392e+01 2.6027248028968014e+01 1.4730922829496933e+00 +1163 1 0.0 4.0814452590389976e+01 2.4664401985316605e+01 4.6604727655621723e+00 +1162 2 0.0 3.9932109527643973e+01 2.4887934681531085e+01 5.0240270040534183e+00 +1595 1 0.0 4.2330864818677369e+01 2.3506279787624734e+01 3.4359110815274088e+00 +5642 1 0.0 4.4715014201729609e+01 2.7157832801158545e+01 8.4428880165031384e+00 +434 1 0.0 4.0312117690210556e+01 2.4763524926294714e+01 1.0258810145902943e+01 +6657 1 0.0 3.9647937221146513e+01 2.6685844061485898e+01 8.8503558041117589e+00 +5861 1 0.0 4.2441006357755661e+01 2.6191684171701386e+01 8.3738980604641409e+00 +6655 2 0.0 3.9647698195642526e+01 2.6278283729154456e+01 9.7524936837970291e+00 +7111 2 0.0 4.3539370465977470e+01 2.3660435299962270e+01 1.0461027043132216e+01 +5860 2 0.0 4.2700085068017707e+01 2.7128859303514396e+01 8.2076752946313096e+00 +1982 1 0.0 4.0003108370491297e+01 2.6449045952226683e+01 6.0632667160469556e+00 +1981 2 0.0 3.9874617118412615e+01 2.7229047901323252e+01 6.6633142074466933e+00 +3173 1 0.0 4.4283631493677035e+01 2.6384072697882438e+01 5.9324410329856896e+00 +433 2 0.0 4.0568706521779234e+01 2.3796155391519648e+01 1.0444132881929848e+01 +435 1 0.0 4.1535685372168942e+01 2.3898162632611765e+01 1.0672976378700701e+01 +3172 2 0.0 4.4719900972176468e+01 2.5768717082091317e+01 5.3018149915561832e+00 +6483 1 0.0 4.0636440891145021e+01 2.4709567552948542e+01 1.4171346852747138e+01 +6481 2 0.0 4.1504983096547065e+01 2.5158494395157334e+01 1.4250877769983424e+01 +530 1 0.0 4.4171331232605247e+01 2.3914002854588453e+01 1.3517458772765991e+01 +529 2 0.0 4.3332684905784269e+01 2.3375992835958765e+01 1.3493289993952098e+01 +6130 2 0.0 4.4051651538249871e+01 2.5736228530621901e+01 1.5538109058822499e+01 +2369 1 0.0 4.2640291648878076e+01 2.7220032066586580e+01 1.3377674069990585e+01 +7743 1 0.0 4.5241149566663914e+01 2.5804678122196901e+01 1.1973458312977916e+01 +531 1 0.0 4.2576049228227134e+01 2.4028787000605309e+01 1.3657713137166388e+01 +6132 1 0.0 4.5005910032764312e+01 2.5473952296633765e+01 1.5664602407964614e+01 +8540 1 0.0 3.9961706500367391e+01 2.6508043376018495e+01 1.5252002035605257e+01 +6482 1 0.0 4.1760152882784396e+01 2.4917578593752559e+01 1.5137692237320126e+01 +6131 1 0.0 4.3917497671257635e+01 2.6139454903112362e+01 1.6414251559496684e+01 +6952 2 0.0 4.1571863265430963e+01 2.3525923019585239e+01 1.7638957453065736e+01 +5841 1 0.0 4.3480704894534199e+01 2.5649893957348155e+01 1.9241745247372069e+01 +5839 2 0.0 4.3833426790419722e+01 2.4757399339888714e+01 1.9482893854086679e+01 +5840 1 0.0 4.3453330343321745e+01 2.4167567040155543e+01 1.8782784879527775e+01 +4821 1 0.0 4.3360056366715341e+01 2.4719611418461664e+01 2.1333608822729008e+01 +6953 1 0.0 4.0747644425098827e+01 2.3976133391759088e+01 1.7995829905984763e+01 +5018 1 0.0 4.1817998576602974e+01 2.6597793501769438e+01 2.5754290467984053e+01 +4819 2 0.0 4.3175009096737313e+01 2.4737722164264362e+01 2.2306933458537191e+01 +2220 1 0.0 4.5065920190216929e+01 2.6617596127735339e+01 2.3655601783649999e+01 +5617 2 0.0 4.3652451463230179e+01 2.5617836037552099e+01 2.6474227325203266e+01 +5017 2 0.0 4.1019060408154459e+01 2.7083604735441316e+01 2.5531565173204740e+01 +5886 1 0.0 4.0869504117585784e+01 2.4049116470709517e+01 2.7468427429814877e+01 +5619 1 0.0 4.4017226828664093e+01 2.6038176323433753e+01 2.5669761307640780e+01 +2218 2 0.0 4.4324714680498474e+01 2.7024414543393362e+01 2.4107551212065335e+01 +7059 1 0.0 4.4475431640433882e+01 2.3787357118764469e+01 2.6620521744041735e+01 +5618 1 0.0 4.3846616285807720e+01 2.6321796147231776e+01 2.7172749324543702e+01 +2219 1 0.0 4.3622643519306330e+01 2.6628341146973305e+01 2.3549084134486762e+01 +6044 1 0.0 4.4299696379569134e+01 2.3646500536168727e+01 2.3096825710957866e+01 +4820 1 0.0 4.2242549013824274e+01 2.4437298936753603e+01 2.2354168173371392e+01 +61 2 0.0 4.0368943755144585e+01 2.3379723919513488e+01 2.2017425989710620e+01 +5976 1 0.0 4.4574020570430605e+01 2.6228884294713747e+01 3.2097692863971261e+01 +6205 2 0.0 4.0766292734943576e+01 2.5246369761767522e+01 3.0347687086536933e+01 +6206 1 0.0 4.1241167946838615e+01 2.4829510718963249e+01 2.9585531462487484e+01 +6207 1 0.0 4.0766999910540186e+01 2.4691868606353975e+01 3.1147097373886076e+01 +4763 1 0.0 4.5173610225146241e+01 2.4933302750829945e+01 3.0073491362771978e+01 +7272 1 0.0 4.1395075884167227e+01 2.6911239046539460e+01 3.0038430349574252e+01 +6212 1 0.0 4.3140370646414361e+01 2.3834412169154838e+01 2.8790744478148383e+01 +5392 2 0.0 3.9972088900973304e+01 2.4486510603970498e+01 3.2888401961513168e+01 +6211 2 0.0 4.3890928849428462e+01 2.3638886547680155e+01 2.9376236498380369e+01 +5974 2 0.0 4.4073797687317942e+01 2.6615917033372895e+01 3.2872510727850567e+01 +6269 1 0.0 4.3370932992600252e+01 2.3407104930023614e+01 3.2763744587438936e+01 +5884 2 0.0 4.1430548022220322e+01 2.3662352887271819e+01 2.8163073382705605e+01 +2671 2 0.0 4.1093637123653529e+01 2.6746844226864301e+01 3.4708371636825831e+01 +1190 1 0.0 4.2088820496371667e+01 2.4268079730553517e+01 3.6351459961781160e+01 +1191 1 0.0 4.0923670533313910e+01 2.4344089420995584e+01 3.7420922976143189e+01 +2673 1 0.0 4.1327836401207243e+01 2.6191473999783096e+01 3.5445068830789509e+01 +1189 2 0.0 4.1202959225643070e+01 2.4650675113097908e+01 3.6518052795034464e+01 +5529 1 0.0 4.4942433546870127e+01 2.5016615723692968e+01 3.6911753028398792e+01 +2672 1 0.0 4.0481571082562311e+01 2.6230055964663183e+01 3.4134296094200607e+01 +5527 2 0.0 4.4410258765072662e+01 2.4420848069157120e+01 3.7403993786486538e+01 +5528 1 0.0 4.4154141560641648e+01 2.4809742262892474e+01 3.8327303460831786e+01 +6268 2 0.0 4.4093521835893640e+01 2.3685794690633621e+01 3.3402924484845286e+01 +5393 1 0.0 4.0229917454889545e+01 2.3728610769045183e+01 3.3463771322046810e+01 +5975 1 0.0 4.4217505603210931e+01 2.5989106107246570e+01 3.3565644031720581e+01 +2098 2 0.0 4.2974546147332852e+01 2.5465019258863357e+01 4.0568494277367392e+01 +1796 1 0.0 4.1335940534278315e+01 2.6840192525295684e+01 4.2037238824149227e+01 +3936 1 0.0 4.3509706748174992e+01 2.5051390600589123e+01 4.2388412802082755e+01 +2100 1 0.0 4.3201479749788405e+01 2.6354265613241903e+01 4.0321575856557288e+01 +2099 1 0.0 4.2039932699506885e+01 2.5266131500721880e+01 4.0366984998955118e+01 +4153 2 0.0 4.0731460776009591e+01 2.3740022842937176e+01 3.9026900090927256e+01 +3762 1 0.0 4.3893460146253986e+01 2.3664588521781539e+01 3.9947633988907043e+01 +3934 2 0.0 4.3558124985413691e+01 2.4436408410531335e+01 4.3183797241670760e+01 +3935 1 0.0 4.3971814721765249e+01 2.4940436351166451e+01 4.3944679051662106e+01 +1797 1 0.0 4.0332214052183183e+01 2.5703096985412376e+01 4.1872220227700055e+01 +4155 1 0.0 4.0068538615788633e+01 2.3812594387906699e+01 3.9725255870911724e+01 +1795 2 0.0 4.0514270112323317e+01 2.6628456233203792e+01 4.1563428824240631e+01 +911 1 0.0 4.1487332156068753e+01 2.4083570713274892e+01 4.3347971949140700e+01 +910 2 0.0 4.0536323704009050e+01 2.4159387215407300e+01 4.3329383151784626e+01 +6155 1 0.0 4.0910338120119221e+01 2.7193833461571735e+01 3.9776640116322469e+01 +912 1 0.0 4.0380513546028631e+01 2.4555740521602807e+01 4.4172766076372241e+01 +8605 2 0.0 4.0583700376595047e+01 2.9014260045083443e+01 1.9877784938545369e+00 +8606 1 0.0 4.0605068437403681e+01 2.9250134630235756e+01 2.9538793476593384e+00 +8607 1 0.0 4.1474697319999493e+01 2.8628728768987145e+01 1.7942197799117676e+00 +5290 2 0.0 4.3314805855362948e+01 2.8344870229825506e+01 1.0997237722569597e+00 +4555 2 0.0 3.9953980273808263e+01 2.9711814483838022e+01 4.8191823559443838e+00 +272 1 0.0 4.4939849588052070e+01 3.0926323195316588e+01 2.1204905531067757e+00 +5291 1 0.0 4.3870180703049961e+01 2.7661994342992926e+01 1.4920345874302254e+00 +5292 1 0.0 4.3975625452444085e+01 2.9033290821622497e+01 1.2076730277689762e+00 +3773 1 0.0 4.2677449259805236e+01 3.0596626114584339e+01 -2.3144487177480313e-01 +1983 1 0.0 4.0755304196076494e+01 2.7313651800859532e+01 7.1133748391375624e+00 +2500 2 0.0 4.4843499927198785e+01 2.8829229251734965e+01 5.8768601395652249e+00 +809 1 0.0 4.3152061355080768e+01 2.9026145078205996e+01 1.0108074578463860e+01 +808 2 0.0 4.2137470462672042e+01 2.8972546057910964e+01 9.9520857489351933e+00 +2501 1 0.0 4.3936439898776847e+01 2.9037766451388844e+01 5.9319343785947236e+00 +2542 2 0.0 4.2415585034617344e+01 3.0830307734328155e+01 6.7631236155389320e+00 +2544 1 0.0 4.1805570046797506e+01 3.0123848225051088e+01 7.0638906859640045e+00 +4557 1 0.0 4.0169921277042015e+01 2.8895168837807834e+01 5.3013986279718024e+00 +5862 1 0.0 4.2329622068775549e+01 2.7671180572575359e+01 8.8957042053711355e+00 +6282 1 0.0 4.0064532798311291e+01 2.8410143022308208e+01 1.2722095750113288e+01 +8596 2 0.0 4.3608747389644897e+01 3.0505386132524585e+01 1.3969382157813188e+01 +8597 1 0.0 4.3331377875019434e+01 2.9550730430061193e+01 1.3935111035315117e+01 +2368 2 0.0 4.3291846301061945e+01 2.7819189553064852e+01 1.3717637835093162e+01 +3880 2 0.0 4.4781437395470185e+01 2.8216107094224970e+01 1.1245743943572958e+01 +8598 1 0.0 4.2918504380830051e+01 3.1048222517130270e+01 1.3553250014171800e+01 +6280 2 0.0 4.0692337370235521e+01 2.7963663539887392e+01 1.2093708055365292e+01 +3881 1 0.0 4.4292575614023598e+01 2.8017647383726281e+01 1.2115980908075549e+01 +2370 1 0.0 4.3760131211260266e+01 2.7324119431953520e+01 1.4413526846165288e+01 +6281 1 0.0 4.0181442870878634e+01 2.7571042044818544e+01 1.1370457768663199e+01 +3882 1 0.0 4.5127599763304154e+01 2.9102389711312597e+01 1.1280932698856516e+01 +810 1 0.0 4.1817387786641703e+01 2.8750429416073683e+01 1.0881600090387645e+01 +4569 1 0.0 4.2167493822919397e+01 3.1047378797041461e+01 1.8700940884500245e+01 +1683 1 0.0 4.2475287915416189e+01 2.7899641936609363e+01 1.8717783446289186e+01 +7144 2 0.0 4.1254983878970734e+01 2.9529444659745540e+01 1.7799217359452765e+01 +7145 1 0.0 4.0432178385739910e+01 2.9585918517124593e+01 1.8299231590863350e+01 +7146 1 0.0 4.1020718459555880e+01 2.9845543669819428e+01 1.6903694707265185e+01 +1682 1 0.0 4.3793150705643562e+01 2.8020340143293712e+01 1.9647326106845298e+01 +3722 1 0.0 4.3915443085176136e+01 2.8668114730925559e+01 1.7449725426102411e+01 +940 2 0.0 4.5155543045539048e+01 2.8797151732719392e+01 2.0574806976049015e+01 +3723 1 0.0 4.4372220003456086e+01 2.9838929408402894e+01 1.6617990870434852e+01 +1681 2 0.0 4.3352933205778520e+01 2.7573601276444077e+01 1.8865991278223547e+01 +3721 2 0.0 4.4178809360645829e+01 2.8911830651716798e+01 1.6526836767383621e+01 +941 1 0.0 4.5209696135282108e+01 2.9602374697887573e+01 2.0074353777938690e+01 +5838 1 0.0 4.4271890923934940e+01 2.8882708068189082e+01 2.3589561802066065e+01 +5837 1 0.0 4.4567860327554911e+01 2.9512054246422409e+01 2.2307286000825819e+01 +5836 2 0.0 4.4140061521116927e+01 2.9725412047570696e+01 2.3120429323013269e+01 +1395 1 0.0 4.2524727965928840e+01 3.0714454336872446e+01 2.3060902537108714e+01 +1394 1 0.0 4.0953555935172950e+01 3.0617500240053968e+01 2.2884398090063382e+01 +5019 1 0.0 4.0736024874530003e+01 2.7525379552214506e+01 2.6337875730693781e+01 +1393 2 0.0 4.1717011305437588e+01 3.1236572415055313e+01 2.3207274868748847e+01 +7271 1 0.0 4.1604780291657569e+01 2.8259551726333108e+01 3.0676635976101924e+01 +5614 2 0.0 4.2089269070494701e+01 2.8935915727989180e+01 3.2446287472921867e+01 +7270 2 0.0 4.1638615393229813e+01 2.7844821165997548e+01 2.9820346108346008e+01 +5616 1 0.0 4.1074671498583193e+01 2.8978143406386142e+01 3.2543741242219795e+01 +5615 1 0.0 4.2271157309580161e+01 2.8041235431083837e+01 3.2900438183047029e+01 +6320 1 0.0 4.2503811249125242e+01 3.0662477261287911e+01 3.2735985724128582e+01 +2566 2 0.0 3.9588819019331169e+01 2.8047049781199544e+01 2.7995557475959757e+01 +2567 1 0.0 4.0378208094080449e+01 2.8088994982331975e+01 2.8591827517370415e+01 +1339 2 0.0 3.9809187149340652e+01 3.1063408474959299e+01 2.7642278821047640e+01 +2699 1 0.0 4.4877359107251635e+01 2.8277416905867074e+01 2.9069594575810253e+01 +2698 2 0.0 4.4152976010838195e+01 2.7714295913163106e+01 2.8661132650311117e+01 +2700 1 0.0 4.3283695060281900e+01 2.7911817096330513e+01 2.9123301189120856e+01 +3714 1 0.0 4.4254787812495614e+01 2.8657381031418396e+01 3.5183853614899704e+01 +6156 1 0.0 4.1056772276701665e+01 2.7328346815226844e+01 3.8170458835125103e+01 +2137 2 0.0 4.3219304174356935e+01 2.9714556844253874e+01 3.6684860478985527e+01 +2139 1 0.0 4.2319794382373331e+01 3.0111807482435303e+01 3.6860303717048026e+01 +3713 1 0.0 4.4858691484323430e+01 2.8076175458837110e+01 3.3854504340754630e+01 +2138 1 0.0 4.3778227690053221e+01 3.0434606687090206e+01 3.7009159344576915e+01 +4670 1 0.0 4.0107702934083150e+01 3.0166868135079994e+01 3.6409228616254609e+01 +3712 2 0.0 4.5081498757316474e+01 2.8623382410227880e+01 3.4585733022104250e+01 +6389 1 0.0 4.0367769530533813e+01 2.8258870584549083e+01 3.5148357187451296e+01 +4669 2 0.0 4.0441934263493252e+01 3.0893481960529666e+01 3.6985656898730426e+01 +6388 2 0.0 3.9673350958312085e+01 2.9018542674560635e+01 3.5101538826592716e+01 +4671 1 0.0 4.0009297417961925e+01 3.0856720618413053e+01 3.7834174688753322e+01 +5737 2 0.0 4.4636530840518731e+01 3.0737657204861378e+01 4.0401478837890807e+01 +840 1 0.0 4.2621195050027168e+01 2.8868430268041863e+01 4.3037894207847188e+01 +3772 2 0.0 4.2520570971598559e+01 3.0598201818288970e+01 4.3446490255688161e+01 +3231 1 0.0 4.3218461512479415e+01 2.7995193114789409e+01 3.8985603366567958e+01 +6154 2 0.0 4.1391595941734401e+01 2.7698547748777276e+01 3.9020048808272122e+01 +838 2 0.0 4.2675078771494661e+01 2.7888840354980598e+01 4.2945072291982626e+01 +3229 2 0.0 4.4002466611652721e+01 2.7694688015353481e+01 3.9463842414282439e+01 +5739 1 0.0 4.4298257275899857e+01 2.9852224087534015e+01 4.0299943880680686e+01 +839 1 0.0 4.2845459409674547e+01 2.7773671082070255e+01 4.3890871548556930e+01 +8550 1 0.0 4.4460848319087248e+01 2.7767575722798544e+01 4.2557180848098710e+01 +3230 1 0.0 4.4725845211694264e+01 2.8002342224327517e+01 3.8907114161234389e+01 +3774 1 0.0 4.1748726566404578e+01 3.1090007858853021e+01 4.3311054293629056e+01 +8549 1 0.0 4.5223928344349787e+01 2.7341532107428783e+01 4.1287954767162617e+01 +7777 2 0.0 4.0320707657714543e+01 3.1174035758644415e+01 4.1387335314388764e+01 +2061 1 0.0 3.9985208913347947e+01 3.1755112745152744e+01 4.4720049107700732e-01 +8057 1 0.0 4.3451942733016480e+01 3.3031130072166420e+01 1.6385823002036859e+00 +2521 2 0.0 4.1566799467595949e+01 3.2237424137750217e+01 4.2833213862010613e+00 +8056 2 0.0 4.3380417488778434e+01 3.2082988972617301e+01 1.9316792989692750e+00 +2059 2 0.0 4.0175979804987577e+01 3.2701739692686907e+01 5.6858006389206195e-01 +8058 1 0.0 4.2785967343211858e+01 3.2106107864187024e+01 2.6782530744947861e+00 +2060 1 0.0 4.1050955056144851e+01 3.2719686481948749e+01 9.3799833205630745e-01 +5421 1 0.0 4.0139634067246519e+01 3.3387792925785583e+01 4.7060987253674789e+00 +3392 1 0.0 4.4533143814185898e+01 3.4907023364794654e+01 3.2216748931017616e+00 +2522 1 0.0 4.2097515263870719e+01 3.2651271439981159e+01 4.9738760932877755e+00 +2523 1 0.0 4.1062242901914239e+01 3.1456524347516464e+01 4.6158558825410800e+00 +1702 2 0.0 4.3891175519421715e+01 3.3408920797738681e+01 5.6838864420686663e+00 +6716 1 0.0 4.0687855182923549e+01 3.4593237460036661e+01 8.1970422972535584e+00 +3681 1 0.0 4.2718816254561304e+01 3.4059260130831809e+01 8.5590936479713680e+00 +3679 2 0.0 4.3650884815995710e+01 3.3681740269721388e+01 8.6747651300195248e+00 +3680 1 0.0 4.3942746552543817e+01 3.3421125264820517e+01 7.7721893622234859e+00 +6715 2 0.0 4.0903736780929016e+01 3.3873615315072620e+01 8.8644196309106693e+00 +7080 1 0.0 4.3965803008003569e+01 3.3334501770508368e+01 1.0692280805986373e+01 +755 1 0.0 4.0728598548341253e+01 3.4829415019560528e+01 1.0290215735306656e+01 +6717 1 0.0 4.0348227620533770e+01 3.3103255598355986e+01 8.6430228303368288e+00 +1704 1 0.0 4.4703389547197567e+01 3.2850363265035668e+01 5.7770515289756652e+00 +5847 1 0.0 4.4969605643205675e+01 3.5076663605953321e+01 9.2334704168128390e+00 +877 2 0.0 3.9839121297003864e+01 3.1336438907546398e+01 8.6376990048437410e+00 +1703 1 0.0 4.4248753755893759e+01 3.4321726966253934e+01 5.4111494751661207e+00 +2543 1 0.0 4.2738281624999892e+01 3.1325997329876412e+01 7.5326778337526132e+00 +6470 1 0.0 3.9993776977577554e+01 3.4010302720715174e+01 1.4976043074749931e+01 +6471 1 0.0 4.1076771445029841e+01 3.3393028104598429e+01 1.4091965240452737e+01 +3438 1 0.0 4.0867283502945931e+01 3.2044059192105827e+01 1.2250899223485639e+01 +6469 2 0.0 4.0881334521824250e+01 3.3720072112667623e+01 1.4977597976543361e+01 +3436 2 0.0 4.1618329496365860e+01 3.2260247088600515e+01 1.2757513567811269e+01 +1900 2 0.0 4.4995675518713114e+01 3.4576034448271272e+01 1.3370147784810049e+01 +7250 1 0.0 4.0369220748641638e+01 3.1879584679044335e+01 1.5476699871338884e+01 +7249 2 0.0 3.9856675591979730e+01 3.1250462852185724e+01 1.6008748165955915e+01 +3437 1 0.0 4.2320419931515467e+01 3.2519077337746197e+01 1.2093314197674074e+01 +7079 1 0.0 4.4595085582754223e+01 3.3634629381616001e+01 1.2080450631337564e+01 +7078 2 0.0 4.3996959521408883e+01 3.2988669355321001e+01 1.1582968749159093e+01 +5347 2 0.0 4.4522070393201062e+01 3.1775614641580773e+01 1.6236191557064554e+01 +5349 1 0.0 4.4075008611329679e+01 3.1363658286360280e+01 1.5408208907831321e+01 +2731 2 0.0 4.1926765917797816e+01 3.3441322805143791e+01 2.0916354716072100e+01 +5348 1 0.0 4.3912287366852162e+01 3.2457530427524681e+01 1.6558135087272802e+01 +139 2 0.0 4.2744518296672368e+01 3.3553393246549007e+01 1.7335354771271735e+01 +2420 1 0.0 4.2917937365581182e+01 3.4947362476145663e+01 2.0943482103211583e+01 +141 1 0.0 4.3163465131502534e+01 3.4454190318962887e+01 1.7522734005243670e+01 +4567 2 0.0 4.2772090780906453e+01 3.1646071502372333e+01 1.9061936115426381e+01 +4568 1 0.0 4.2683696414214239e+01 3.2431203296260485e+01 1.8443445157761115e+01 +2732 1 0.0 4.1873082644821416e+01 3.2964104054258662e+01 2.1745045669243396e+01 +2733 1 0.0 4.2306438431929408e+01 3.2766846026885887e+01 2.0276000304482025e+01 +8393 1 0.0 4.4958514972190201e+01 3.2023704013385526e+01 1.9576488506867118e+01 +140 1 0.0 4.1914299747038648e+01 3.3675119953750468e+01 1.6781436922721142e+01 +8394 1 0.0 4.5073846012463534e+01 3.2192980957082156e+01 2.1123345879661631e+01 +2286 1 0.0 4.2517556429522813e+01 3.2569496777736830e+01 2.6100197627351687e+01 +8291 1 0.0 4.3278669977953875e+01 3.4503202587126843e+01 2.6609576994755457e+01 +8292 1 0.0 4.1925799820352317e+01 3.4698320931987254e+01 2.5827207467950714e+01 +3978 1 0.0 4.4036979467157117e+01 3.2775747405031588e+01 2.4039101309099738e+01 +8290 2 0.0 4.2896140937343326e+01 3.4543529111805967e+01 2.5715602201795047e+01 +1340 1 0.0 4.0368035965474824e+01 3.1377624266392658e+01 2.6912991874603211e+01 +2284 2 0.0 4.2160057789161534e+01 3.1690061742054745e+01 2.5896335266680715e+01 +3977 1 0.0 4.4789472333126170e+01 3.1268121564219122e+01 2.3925632883960237e+01 +2669 1 0.0 3.9904853776679182e+01 3.4705953979222038e+01 2.3922558586548305e+01 +2668 2 0.0 3.9844993815173034e+01 3.4227809079775142e+01 2.4771618160385277e+01 +3976 2 0.0 4.4815438530279387e+01 3.2239533826415546e+01 2.3871958963622767e+01 +2285 1 0.0 4.1983757369629458e+01 3.1586031890273144e+01 2.4877599154781873e+01 +1341 1 0.0 4.0273925552735179e+01 3.1372471946685156e+01 2.8492898274949887e+01 +4263 1 0.0 4.3261883001090460e+01 3.2671957158822309e+01 3.1504787649217111e+01 +5787 1 0.0 4.1490779328413822e+01 3.2657016672910167e+01 3.0065916435221673e+01 +4262 1 0.0 4.3014116984096539e+01 3.4204732035649840e+01 3.1650417825525192e+01 +4261 2 0.0 4.3320036848223097e+01 3.3536959658497054e+01 3.1055389252526165e+01 +5785 2 0.0 4.0576878336363571e+01 3.2781283500441418e+01 2.9817722304323400e+01 +2974 2 0.0 4.3498571536482025e+01 3.4901995944009009e+01 2.8515912143381005e+01 +5786 1 0.0 3.9959406382981797e+01 3.2439241628384835e+01 3.0512286536455004e+01 +6139 2 0.0 4.4258649601336010e+01 3.1956825648865475e+01 2.8240359943104412e+01 +2975 1 0.0 4.3685627329709995e+01 3.4073293273749279e+01 2.9018370686193546e+01 +6319 2 0.0 4.2734935770618122e+01 3.1641602439556802e+01 3.2707621922214983e+01 +6141 1 0.0 4.3620536319489055e+01 3.1559182709116325e+01 2.7691215633491336e+01 +6140 1 0.0 4.4971098891942681e+01 3.1259730044989794e+01 2.8037368506235058e+01 +6188 1 0.0 4.1006001384283323e+01 3.4136182379927241e+01 3.6381792819801063e+01 +2449 2 0.0 4.5016153665817647e+01 3.1884242757523197e+01 3.7830910181978638e+01 +8405 1 0.0 4.1477224209935173e+01 3.2264551292714913e+01 3.4109755134328253e+01 +8404 2 0.0 4.0624916695379802e+01 3.2657970736055667e+01 3.4454881286121974e+01 +6187 2 0.0 4.0991214491978951e+01 3.5058026131724475e+01 3.6655065849022805e+01 +2451 1 0.0 4.5124111845103052e+01 3.1547912525593052e+01 3.8709612650555187e+01 +1425 1 0.0 4.1994901163709805e+01 3.5033657381453878e+01 3.8252395414115981e+01 +8406 1 0.0 4.0593165626807163e+01 3.2122469314596202e+01 3.5276971259177884e+01 +3330 1 0.0 4.4244350237291776e+01 3.2792396668223681e+01 3.6061536483908981e+01 +3329 1 0.0 4.4088444058104464e+01 3.3982519325855009e+01 3.5080830327151190e+01 +3328 2 0.0 4.3930561354899716e+01 3.2976941089023832e+01 3.5189754802452200e+01 +6321 1 0.0 4.3436657055485973e+01 3.1737822231931858e+01 3.3328391940312770e+01 +3384 1 0.0 4.1196075252130640e+01 3.4501659302543310e+01 3.3982143585231526e+01 +4305 1 0.0 4.2447737172457344e+01 3.1745576230858639e+01 3.8581215107049445e+01 +3382 2 0.0 4.1531580780030460e+01 3.5129064464401836e+01 3.3302017941023706e+01 +7879 2 0.0 3.9761387917551673e+01 3.3865786410183460e+01 4.2268285165042926e+01 +3167 1 0.0 4.3672317300936136e+01 3.4613365977622365e+01 4.1924404868760220e+01 +4303 2 0.0 4.2207209841286982e+01 3.2096367422896577e+01 3.9473736367819498e+01 +7779 1 0.0 4.0994260734810560e+01 3.1259381688488734e+01 4.0680107382421795e+01 +3168 1 0.0 4.3598751982091343e+01 3.4208615614598145e+01 4.3370208668521130e+01 +1423 2 0.0 4.2139659576051763e+01 3.4831274418729876e+01 3.9171469826228844e+01 +7881 1 0.0 4.0067116850996086e+01 3.3576671782413662e+01 4.3117428487410706e+01 +4663 2 0.0 4.4971672706389207e+01 3.3925703939188288e+01 4.0497318002118803e+01 +4304 1 0.0 4.2318298163595557e+01 3.3091369603863768e+01 3.9401907837549260e+01 +7778 1 0.0 3.9976540073921441e+01 3.2091054832800623e+01 4.1450638729155983e+01 +3166 2 0.0 4.3567590285126201e+01 3.5025000965110991e+01 4.2793586221177350e+01 +4665 1 0.0 4.5216619362020566e+01 3.4236522665846678e+01 3.9618245144128053e+01 +5738 1 0.0 4.3844093504208772e+01 3.1390695717166579e+01 4.0283970834017268e+01 +164 1 0.0 4.1904264272620239e+01 3.6715901007748613e+01 4.4375681403841734e+00 +165 1 0.0 4.0375581847313093e+01 3.6675634176597590e+01 3.9832994943640614e+00 +163 2 0.0 4.1266332309005918e+01 3.6983776226921933e+01 3.8057168568828788e+00 +367 2 0.0 4.3268090886935447e+01 3.5316160246339692e+01 1.8188652174066888e+00 +369 1 0.0 4.3602814542360861e+01 3.6003324740721339e+01 1.1777885707134172e+00 +2297 1 0.0 4.0202522954616271e+01 3.8963146444505703e+01 3.1252483390558394e+00 +368 1 0.0 4.2487304533022858e+01 3.5652669049881425e+01 2.2884846284691571e+00 +5920 2 0.0 4.4129334119790343e+01 3.6740006353533211e+01 6.4464227230236091e+00 +6331 2 0.0 4.1521460984511712e+01 3.7829582978023559e+01 9.2749834992367681e+00 +5921 1 0.0 4.3861480018745468e+01 3.7779331179820232e+01 6.5351751826878344e+00 +6332 1 0.0 4.1244033582518455e+01 3.7165745405025852e+01 9.9444657336875970e+00 +6333 1 0.0 4.1303145925522813e+01 3.7485869214051334e+01 8.3600662621119088e+00 +5922 1 0.0 4.4630125526033304e+01 3.6748250454180855e+01 5.6178993346895778e+00 +5994 1 0.0 4.0038139734719685e+01 3.8931745242621680e+01 9.3679466921078873e+00 +547 2 0.0 3.9839137453256029e+01 3.5938678137131816e+01 7.2792982755092117e+00 +7268 1 0.0 4.1528738238814000e+01 3.6871146535740309e+01 1.4229654717556746e+01 +7267 2 0.0 4.0951286227776443e+01 3.7285850699001941e+01 1.4939439752940418e+01 +754 2 0.0 4.0606836217871397e+01 3.5393814998094477e+01 1.1057185553628170e+01 +7269 1 0.0 4.0457179999833414e+01 3.6577632473104885e+01 1.5297755013659362e+01 +3654 1 0.0 4.2480882490505451e+01 3.7573904264212246e+01 1.5873739824976436e+01 +2836 2 0.0 4.2488164047694163e+01 3.6138236254865546e+01 1.3075324559452701e+01 +8430 1 0.0 4.3505645197290825e+01 3.7827465875482247e+01 1.2227666839288222e+01 +3653 1 0.0 4.3840005126001067e+01 3.8255456833708649e+01 1.5744365419496393e+01 +2837 1 0.0 4.3310138914109800e+01 3.5561335251617940e+01 1.3038676427146733e+01 +2838 1 0.0 4.1857428565937958e+01 3.5795719969250079e+01 1.2410044350937049e+01 +8428 2 0.0 4.4157422435514768e+01 3.8551000456879670e+01 1.2163124586651305e+01 +8429 1 0.0 4.4850694442329242e+01 3.8205038108315371e+01 1.1585653180186975e+01 +3652 2 0.0 4.3335853880952925e+01 3.7693252946242467e+01 1.6378387594744630e+01 +756 1 0.0 3.9655772255095748e+01 3.5379604155853173e+01 1.1231398324558235e+01 +3708 1 0.0 3.9632712992430072e+01 3.8461026106835213e+01 1.3340430617187531e+01 +1118 1 0.0 4.2775261049562424e+01 3.7273408076479562e+01 2.1420444556762817e+01 +2215 2 0.0 4.1271624037486298e+01 3.8280731197382707e+01 1.8876455558231243e+01 +4998 1 0.0 4.0421899676542473e+01 3.6522112526703367e+01 1.8001877972969712e+01 +1117 2 0.0 4.1959802481419295e+01 3.7802139929471785e+01 2.1781866726566566e+01 +3158 1 0.0 4.5029542531381018e+01 3.7294661462847493e+01 1.8646258823807145e+01 +2419 2 0.0 4.3598070302680100e+01 3.5706478231898984e+01 2.0818278366584600e+01 +2217 1 0.0 4.1718542389796539e+01 3.8963442256298919e+01 1.8285896090549247e+01 +1119 1 0.0 4.1666666769535723e+01 3.8248227440111691e+01 2.0934775057667270e+01 +5940 1 0.0 4.3928477618161281e+01 3.6451459150180668e+01 1.7069253191983869e+01 +4996 2 0.0 3.9908805470809831e+01 3.5730898988398074e+01 1.7861192400083116e+01 +2216 1 0.0 4.0361334366738269e+01 3.8549221385059212e+01 1.8974993030315936e+01 +2421 1 0.0 4.3868190803650897e+01 3.5524677388929575e+01 1.9916459049516021e+01 +5938 2 0.0 4.4266324627352205e+01 3.5791975522062920e+01 1.7858843471039002e+01 +5939 1 0.0 4.5204194351825649e+01 3.5700173653379068e+01 1.7522568708415452e+01 +2147 1 0.0 4.5112051247800224e+01 3.7364916751603594e+01 2.4888266257302671e+01 +1221 1 0.0 4.3476291144736024e+01 3.8623730506837212e+01 2.5784357146572603e+01 +6841 2 0.0 3.9918084791439725e+01 3.6163993492346592e+01 2.2524474686621993e+01 +3206 1 0.0 4.4589356900331445e+01 3.8403228263512297e+01 2.2771185275085188e+01 +2146 2 0.0 4.4716763717719950e+01 3.7051263574980979e+01 2.5719504054644990e+01 +2148 1 0.0 4.4050994710737626e+01 3.6373990629374994e+01 2.5595502355245518e+01 +6842 1 0.0 4.0731026761576686e+01 3.6734190154623867e+01 2.2300524879233585e+01 +2795 1 0.0 4.0135176303848318e+01 3.8385837775564326e+01 2.5718331690030872e+01 +485 1 0.0 4.5239902591840163e+01 3.5264981123493783e+01 2.2236652615446143e+01 +5522 1 0.0 4.1559425777743485e+01 3.7957468142950482e+01 2.8582148187243870e+01 +5930 1 0.0 4.0417600638914571e+01 3.5811256658164503e+01 2.8216684866619399e+01 +5535 1 0.0 4.0115891647112910e+01 3.8461574929887945e+01 3.1631319203619260e+01 +4891 2 0.0 4.4800585457146994e+01 3.6509937743632229e+01 3.2253639236682559e+01 +5929 2 0.0 4.1192790135041200e+01 3.6129252233997583e+01 2.7718733924193142e+01 +5521 2 0.0 4.1885892805856258e+01 3.8759625057844367e+01 2.9103298766043871e+01 +5658 1 0.0 4.5190923472022476e+01 3.7436509748369879e+01 2.9061306368378773e+01 +3691 2 0.0 4.4304112010736176e+01 3.8339840966742926e+01 3.0383148975215327e+01 +4892 1 0.0 4.4513931251647001e+01 3.6985691301067916e+01 3.1431030176478831e+01 +5675 1 0.0 3.9982254838672375e+01 3.6320210029480052e+01 3.2749675408433475e+01 +5931 1 0.0 4.1964364780451199e+01 3.5733723672037371e+01 2.8185595334777052e+01 +3692 1 0.0 4.3428739329434897e+01 3.8426696487380134e+01 2.9828734608500692e+01 +2976 1 0.0 4.4298326396375728e+01 3.5433643616715649e+01 2.8619124281720314e+01 +5533 2 0.0 4.0876285277801877e+01 3.9078806371524422e+01 3.1659368608541605e+01 +3383 1 0.0 4.2033840650765548e+01 3.5824885697191114e+01 3.3692881653637386e+01 +7550 1 0.0 4.2779190999960200e+01 3.8302980612574402e+01 3.6907543394395958e+01 +7551 1 0.0 4.2951113882726851e+01 3.7931973514281658e+01 3.8480948458689355e+01 +2724 1 0.0 4.2695275028234718e+01 3.7889865925514705e+01 3.4847884063026498e+01 +2722 2 0.0 4.2700940088410967e+01 3.7144176378414166e+01 3.5483069994988711e+01 +2723 1 0.0 4.3600066340055669e+01 3.6767594422951859e+01 3.5453040296230711e+01 +5410 2 0.0 4.5018812310109347e+01 3.5746405578887654e+01 3.5586954316472443e+01 +7549 2 0.0 4.2790577972461577e+01 3.8663844932999929e+01 3.7846246426409436e+01 +6189 1 0.0 4.1410397901367844e+01 3.5709583065161887e+01 3.6012816826103773e+01 +1842 1 0.0 4.5247284163176857e+01 3.8178073293068806e+01 3.3472905738126954e+01 +658 2 0.0 4.2126100057950467e+01 3.8956239480042349e+01 4.2729422557771869e+01 +77 1 0.0 4.1026193472433562e+01 3.7145101520117564e+01 4.2273494098073513e+01 +76 2 0.0 4.0370347492200956e+01 3.6645810936545189e+01 4.1780761871309309e+01 +4429 2 0.0 4.3575488092362683e+01 3.7619378084081390e+01 4.0434226984268875e+01 +2895 1 0.0 4.0330238730710114e+01 3.8755988636722158e+01 3.8822792287769587e+01 +1424 1 0.0 4.2764389747114549e+01 3.5497944217373089e+01 3.9496679864630849e+01 +2894 1 0.0 4.0144520066030445e+01 3.7589310931664521e+01 3.9997111333701270e+01 +2893 2 0.0 3.9729695030866345e+01 3.8332107725447628e+01 3.9454502562409346e+01 +7016 1 0.0 4.4071444725986744e+01 3.6993726973682321e+01 4.3604945508680956e+01 +78 1 0.0 4.0545616159768919e+01 3.5724252923017303e+01 4.2082086722209453e+01 +4430 1 0.0 4.2799952845741529e+01 3.7694776742413836e+01 4.1046645289371526e+01 +4431 1 0.0 4.4170092944894741e+01 3.8391954705740879e+01 4.0592262933580358e+01 +7015 2 0.0 4.4690428924374913e+01 3.7403968320896091e+01 4.4281471718696167e+01 +7017 1 0.0 4.4620352297084999e+01 3.8342221156596963e+01 4.4220819481523364e+01 +1139 1 0.0 4.0050962053547046e+01 4.1115401284267790e+01 4.0029978982045762e+00 +6007 2 0.0 4.3534721677745004e+01 4.2127039791144902e+01 2.6582772678831810e+00 +6279 1 0.0 4.4908187542119563e+01 4.1268464195548333e+01 4.0417348303701308e+00 +3623 1 0.0 4.2421432563810107e+01 4.1008938896115872e+01 2.8984916212420286e-01 +6008 1 0.0 4.2893534311651365e+01 4.2918745807751613e+01 2.5580328135966015e+00 +1138 2 0.0 4.0071771720199941e+01 4.1800824130630048e+01 4.7456427379184483e+00 +6909 1 0.0 4.5086301642449321e+01 4.2231003331849116e+01 1.5775188296481530e+00 +6009 1 0.0 4.2992813069634586e+01 4.1424016189342446e+01 2.2351378615158932e+00 +6277 2 0.0 4.5141507030735525e+01 4.0444278238659990e+01 4.6166419651248631e+00 +3624 1 0.0 4.1684597734060510e+01 3.9947517147413137e+01 1.4173475522713463e+00 +2296 2 0.0 4.0290716333384268e+01 3.9865077395197488e+01 2.7925089666003804e+00 +3622 2 0.0 4.2385076003746249e+01 4.0111474328493614e+01 7.7739544262931615e-01 +2298 1 0.0 3.9554538103531435e+01 4.0018976873100215e+01 2.1948813148331183e+00 +5405 1 0.0 4.2633492958898664e+01 3.9831682465511491e+01 6.7183016523145973e+00 +5404 2 0.0 4.3542665563418552e+01 3.9462659995782133e+01 6.6163215061933860e+00 +7706 1 0.0 4.1528388403577765e+01 4.1608891262520984e+01 7.4270898589874363e+00 +386 1 0.0 4.2709744782582980e+01 4.2213803504567593e+01 9.0342949407778530e+00 +385 2 0.0 4.2236959500981811e+01 4.2939694582937655e+01 8.5227107134279230e+00 +7813 2 0.0 4.2870788910161330e+01 4.0652273530667600e+01 1.0012540045886769e+01 +7705 2 0.0 4.0970781263319076e+01 4.0881169632081061e+01 7.1860411022368380e+00 +7707 1 0.0 4.0683135915028153e+01 4.1073268074482520e+01 6.2630728329776764e+00 +5993 1 0.0 3.9686396334543154e+01 4.0330493459931745e+01 8.7573979096603001e+00 +4356 1 0.0 4.4938186942718644e+01 4.0295172256374670e+01 7.8485586500446676e+00 +7815 1 0.0 4.2313783272090404e+01 3.9838985600008932e+01 1.0129975304622919e+01 +5406 1 0.0 4.3945819675821802e+01 3.9961138113083898e+01 5.8813613994305305e+00 +7814 1 0.0 4.3436176716233241e+01 4.0768042494674212e+01 1.0830851308567091e+01 +4460 1 0.0 4.0994391199059557e+01 4.2198538344272883e+01 1.3958582557146325e+01 +1208 1 0.0 4.4373799530531322e+01 4.0760822330626851e+01 1.4835178123492723e+01 +3986 1 0.0 4.2266971134691055e+01 4.1486655566060932e+01 1.5090175828403932e+01 +4459 2 0.0 4.0491657706917799e+01 4.1686063222187251e+01 1.4628257274358003e+01 +3380 1 0.0 4.4853336361252090e+01 4.2146424947939842e+01 1.3080173294395253e+01 +8159 1 0.0 4.0471864891994237e+01 4.2631827032520718e+01 1.6424539257745717e+01 +4461 1 0.0 3.9994854070465792e+01 4.1116253637386983e+01 1.3992059854201456e+01 +3379 2 0.0 4.4331691842788395e+01 4.2401334508475109e+01 1.2245686812408259e+01 +1209 1 0.0 4.4607440081533802e+01 3.9539676109291946e+01 1.3878077051451985e+01 +3381 1 0.0 4.5076761256316708e+01 4.2397867740964713e+01 1.1606116552762462e+01 +3985 2 0.0 4.3166265282832548e+01 4.1541263138342444e+01 1.5516768716143591e+01 +1207 2 0.0 4.5112056424453506e+01 4.0219927659444906e+01 1.4388717701572650e+01 +3987 1 0.0 4.3074649887377348e+01 4.1168337025900939e+01 1.6415194086309899e+01 +120 1 0.0 4.4629672641510950e+01 4.2922813529502442e+01 1.5702002071221056e+01 +8500 2 0.0 4.0537457299340836e+01 4.1422802756830620e+01 2.1051292673608419e+01 +4608 1 0.0 4.2762814443420538e+01 4.0796999290869948e+01 1.8761349696778854e+01 +8501 1 0.0 4.0814419645298933e+01 4.2202685475250263e+01 2.0537473330183030e+01 +4607 1 0.0 4.4020871032349604e+01 3.9880724441000595e+01 1.8405591809384894e+01 +4606 2 0.0 4.3202395708070277e+01 4.0333519366965604e+01 1.8030677993646723e+01 +4106 1 0.0 4.3628852241599773e+01 4.2491776793901764e+01 2.1879061960138174e+01 +7655 1 0.0 4.5247380427026776e+01 4.2665230655433255e+01 1.9782756817566398e+01 +7562 1 0.0 4.2924055685671952e+01 4.1372419510019753e+01 2.7332378760265584e+01 +1220 1 0.0 4.2944630568911698e+01 3.9503915452467496e+01 2.4655889233246587e+01 +7561 2 0.0 4.2092829917807833e+01 4.0849317568691092e+01 2.7319608749359507e+01 +2433 1 0.0 4.2151730245803115e+01 4.1434460865277266e+01 2.3728267389475572e+01 +7563 1 0.0 4.2350075328959889e+01 4.0192407288850760e+01 2.6645965430753158e+01 +7760 1 0.0 4.0981643469919774e+01 4.1995450339520914e+01 2.6101928697953955e+01 +7411 2 0.0 4.4720903142172439e+01 4.2044854915607104e+01 2.6823546433606982e+01 +7759 2 0.0 4.0912376713880434e+01 4.2688222164222893e+01 2.5365352732062824e+01 +2432 1 0.0 4.2005031607555779e+01 4.0651618631365388e+01 2.2423342481367428e+01 +2431 2 0.0 4.2635232584399020e+01 4.0998780599233129e+01 2.3078819522009990e+01 +7761 1 0.0 4.0261966504599137e+01 4.2481376049460749e+01 2.4615309114747756e+01 +7413 1 0.0 4.4349899734864479e+01 4.2809954962028307e+01 2.6400492095475769e+01 +7412 1 0.0 4.5162573312545192e+01 4.1575437110699987e+01 2.6041551716180777e+01 +1146 1 0.0 3.9625533030775770e+01 4.1428440472413399e+01 2.2825478357809452e+01 +1219 2 0.0 4.2734100008211826e+01 3.9222119808129989e+01 2.5564395455146265e+01 +815 1 0.0 3.9855025181386566e+01 4.0525506611497519e+01 3.1824759592598998e+01 +5523 1 0.0 4.1697470739413667e+01 3.9450889784135562e+01 2.8467626679905145e+01 +3693 1 0.0 4.4588532946579200e+01 3.9272499223449010e+01 3.0588542908464945e+01 +1091 1 0.0 4.5168389410139035e+01 4.3034115872369796e+01 3.0300897828596188e+01 +5534 1 0.0 4.1189395341910291e+01 3.9174657511167744e+01 3.0738660773011333e+01 +835 2 0.0 4.2949783647105207e+01 4.1692937861576489e+01 3.5754120273087366e+01 +836 1 0.0 4.3665545853900362e+01 4.1215160725069481e+01 3.6228841909819977e+01 +7776 1 0.0 4.4474195003683114e+01 3.9228970667158926e+01 3.7285850869150423e+01 +5679 1 0.0 4.2409323108300306e+01 4.0456922627841621e+01 3.4394309621008006e+01 +5678 1 0.0 4.1771577094677603e+01 3.9559436314505838e+01 3.3179640933117142e+01 +837 1 0.0 4.3519046473528462e+01 4.2404176579406737e+01 3.5326983205462525e+01 +5677 2 0.0 4.2107826355050221e+01 3.9560482709251609e+01 3.4148359629172262e+01 +7666 2 0.0 4.2038010029861113e+01 4.2547908347891834e+01 3.8338704635097827e+01 +7774 2 0.0 4.5165337917436190e+01 3.9684965955242738e+01 3.6672499273820691e+01 +7667 1 0.0 4.2010045753737714e+01 4.2352215754258971e+01 3.7367858856071649e+01 +7668 1 0.0 4.2942991119644716e+01 4.2656921073508634e+01 3.8708143628635028e+01 +7775 1 0.0 4.4888648240333623e+01 3.9413710898623869e+01 3.5780993584513354e+01 +1534 2 0.0 4.1496660440054832e+01 4.1386541568198346e+01 4.1333704385092517e+01 +280 2 0.0 4.3380760965091163e+01 4.2292015907691756e+01 4.3435751170658307e+01 +1536 1 0.0 4.1665178400686202e+01 4.1512960545156268e+01 4.0374996119125470e+01 +659 1 0.0 4.1798322530878757e+01 3.9820118270489431e+01 4.2353469136231041e+01 +282 1 0.0 4.2688931985628514e+01 4.2094593265260535e+01 4.2798855383311221e+01 +1535 1 0.0 4.0670542847672941e+01 4.1959646933754257e+01 4.1437288635338859e+01 +8383 2 0.0 4.5088229768654635e+01 4.2735578804232077e+01 3.9439072108684741e+01 +1437 1 0.0 4.5184608680373572e+01 4.0574249894519667e+01 4.0016065257920957e+01 +660 1 0.0 4.2430978581778568e+01 3.9163640902216812e+01 4.3648282716121301e+01 +8230 2 0.0 4.2014124208568823e+01 4.6502232891305056e+01 2.4676060450190218e+00 +994 2 0.0 4.3928070671325074e+01 4.6975382266607838e+01 6.6901726423335517e-01 +8231 1 0.0 4.2896174320017728e+01 4.6628722067826537e+01 2.1054728003122150e+00 +2435 1 0.0 4.1495457701232930e+01 4.6198781509906020e+01 4.3476136984191331e+00 +996 1 0.0 4.4562897040781529e+01 4.6258101046481912e+01 6.8696240047353530e-01 +3202 2 0.0 4.0985231998547398e+01 4.3734450306592358e+01 2.4386725998786436e+00 +3203 1 0.0 4.1151487667078378e+01 4.4738134490722231e+01 2.4420888410283594e+00 +5960 1 0.0 3.9758408026308921e+01 4.3321632017630670e+01 1.2273446468309495e+00 +2434 2 0.0 4.1168818883151559e+01 4.5792161393087071e+01 5.2153416393599299e+00 +3204 1 0.0 4.0751136660918966e+01 4.3572763092122457e+01 3.3483515644105450e+00 +3343 2 0.0 3.9688109510235677e+01 4.6952255867709276e+01 7.2218206659236381e+00 +2436 1 0.0 4.0660226860831536e+01 4.6451364006195995e+01 5.7683183413208967e+00 +2686 2 0.0 4.4763420390428323e+01 4.5863964136931628e+01 9.3650602150182038e+00 +7783 2 0.0 4.3639742741004810e+01 4.5802716602043198e+01 6.5339519644009298e+00 +7784 1 0.0 4.3767633129204604e+01 4.5795491178428875e+01 7.4842686566849217e+00 +7785 1 0.0 4.2684844602859684e+01 4.5674836253524383e+01 6.2603590631980017e+00 +2688 1 0.0 4.4803291221385948e+01 4.6452464620139587e+01 1.0136172837381338e+01 +387 1 0.0 4.3008113532371993e+01 4.3543882480333487e+01 8.4897473625875168e+00 +2687 1 0.0 4.5208826912760181e+01 4.5021137751506885e+01 9.6250753620051874e+00 +7586 1 0.0 4.5167681011038582e+01 4.5194668089479165e+01 5.6565790557503473e+00 +1471 2 0.0 3.9853626608671021e+01 4.3235833742972474e+01 1.0729635380682716e+01 +1473 1 0.0 4.0479945155310546e+01 4.3353865455763568e+01 9.9727952896954157e+00 +2593 2 0.0 4.2372057781747834e+01 4.5833379623250515e+01 1.4393176626604800e+01 +1101 1 0.0 4.3792408676016116e+01 4.6499592566448804e+01 1.5302371959991220e+01 +3143 1 0.0 4.1112853547040942e+01 4.3559903340949091e+01 1.2182879138272840e+01 +2594 1 0.0 4.2516076398284675e+01 4.6648636709608525e+01 1.3895759175163377e+01 +3144 1 0.0 4.2612574912434567e+01 4.3282266144007451e+01 1.2175841374871176e+01 +2460 1 0.0 4.1231541886948364e+01 4.5814791819668521e+01 1.5792538791461276e+01 +2595 1 0.0 4.2425428295151477e+01 4.5056349298494418e+01 1.3784195132298334e+01 +3142 2 0.0 4.1892135770814164e+01 4.3494220836567621e+01 1.2760584013915837e+01 +1099 2 0.0 4.4596530709460509e+01 4.7010557310998145e+01 1.5499606108095179e+01 +2459 1 0.0 4.0448937834419546e+01 4.4942412942760164e+01 1.6717995721765472e+01 +5471 1 0.0 4.1715542495727746e+01 4.6742526512339282e+01 1.8486128035187651e+01 +2941 2 0.0 4.3246590329706322e+01 4.5776698788171501e+01 2.1715907093408390e+01 +1541 1 0.0 4.1654497917870827e+01 4.4024697901394262e+01 2.0234878440017702e+01 +4105 2 0.0 4.4155742780792771e+01 4.3239203695517375e+01 2.1502463394888689e+01 +2458 2 0.0 4.0806387336184763e+01 4.5855478455212541e+01 1.6643101246398256e+01 +2943 1 0.0 4.2578387051716355e+01 4.5970142675343979e+01 2.1080797931440163e+01 +4107 1 0.0 4.3630529756405899e+01 4.4033697703765775e+01 2.1685525183454512e+01 +1540 2 0.0 4.1703964750901939e+01 4.3465723560117802e+01 1.9467564428379202e+01 +1542 1 0.0 4.0940225200481805e+01 4.3706897782854391e+01 1.8912981709773820e+01 +8158 2 0.0 3.9870563763853141e+01 4.3229156739817519e+01 1.6884125220772038e+01 +230 1 0.0 4.2529792609713674e+01 4.3589155847529092e+01 2.5062567194550653e+01 +2326 2 0.0 3.9618468048408729e+01 4.4999620302841720e+01 2.6416892374318312e+01 +2942 1 0.0 4.3166057499689046e+01 4.6326034872900472e+01 2.2516034795900257e+01 +231 1 0.0 4.3495999533189661e+01 4.4804228340936127e+01 2.4676420175320811e+01 +229 2 0.0 4.3391521044911549e+01 4.3842569679905417e+01 2.4738982819858759e+01 +1906 2 0.0 4.3600585638886713e+01 4.6768515797039996e+01 2.4347186947358114e+01 +2328 1 0.0 4.0163202946587148e+01 4.4247825131477050e+01 2.6096970411289441e+01 +1174 2 0.0 4.1013696079096164e+01 4.6563918918111845e+01 2.8452903969338809e+01 +8418 1 0.0 4.1126332447546666e+01 4.4942859324287632e+01 3.2025770959372764e+01 +42 1 0.0 4.4108044028645175e+01 4.6449752046224624e+01 2.9125632994072205e+01 +1175 1 0.0 4.1929229414717717e+01 4.6249887133521376e+01 2.8753111356255488e+01 +40 2 0.0 4.3696579513487535e+01 4.5616020806510889e+01 2.8735361624281076e+01 +1090 2 0.0 4.4739925884755095e+01 4.3768947854277044e+01 3.0836049287518446e+01 +41 1 0.0 4.3722419113925284e+01 4.5003094932068308e+01 2.9471251997314798e+01 +8416 2 0.0 4.1832078923018990e+01 4.5631737577923175e+01 3.2276239429467296e+01 +6510 1 0.0 4.4044996145865696e+01 4.3431126659208395e+01 3.2749930978474566e+01 +1176 1 0.0 4.0654207603632202e+01 4.6022039540695054e+01 2.7749958364995372e+01 +8417 1 0.0 4.2284173891705656e+01 4.4977014886809329e+01 3.2843263011802165e+01 +6336 1 0.0 3.9729146697709510e+01 4.4308625210804188e+01 3.0220590504593225e+01 +2340 1 0.0 4.1346783618227541e+01 4.6777038426222603e+01 3.6469822523323032e+01 +3814 2 0.0 4.0560779753136956e+01 4.4784729465911603e+01 3.7002241834675360e+01 +6508 2 0.0 4.3836221903234843e+01 4.3765026500008048e+01 3.3655321665799320e+01 +3816 1 0.0 3.9639729636307194e+01 4.4548195938054057e+01 3.7229289930474906e+01 +3815 1 0.0 4.0994050413928392e+01 4.4413500703537906e+01 3.7864180163647703e+01 +6509 1 0.0 4.4243047210179036e+01 4.4654068870094555e+01 3.3788541478061816e+01 +1376 1 0.0 4.0144199551585587e+01 4.3736454883662716e+01 3.5413553656650265e+01 +3354 1 0.0 4.1985631755129468e+01 4.6607131654066166e+01 3.8678287956213751e+01 +1377 1 0.0 3.9782597933575552e+01 4.3216961297168794e+01 3.4031226263489771e+01 +1967 1 0.0 4.0584243228493506e+01 4.6447580548484012e+01 3.4044763502751096e+01 +8050 2 0.0 4.4560134905569072e+01 4.6585865414120363e+01 3.4801476219604581e+01 +2339 1 0.0 4.2930773702215191e+01 4.6742545890880052e+01 3.6442926769556962e+01 +8051 1 0.0 4.5114746196397853e+01 4.6834763472704935e+01 3.5576899363922749e+01 +4994 1 0.0 4.0712875925145283e+01 4.4668820292357843e+01 4.0866563107312174e+01 +5895 1 0.0 4.3467838722449606e+01 4.5419596745999357e+01 4.2298358626341255e+01 +2047 2 0.0 4.4941156332889051e+01 4.6932623243266633e+01 3.9371658979320259e+01 +4995 1 0.0 3.9627579046253281e+01 4.3771500875731817e+01 4.1552821432789571e+01 +4993 2 0.0 3.9932184398360832e+01 4.4133081430775832e+01 4.0754163784552361e+01 +2048 1 0.0 4.4046286248125298e+01 4.6477049310561668e+01 3.9400377622437077e+01 +5893 2 0.0 4.2686243974084697e+01 4.4952083466914196e+01 4.2585000568188121e+01 +5894 1 0.0 4.2456686358729918e+01 4.5399321114893638e+01 4.3406243980421877e+01 +3352 2 0.0 4.1867104676303839e+01 4.6354828475866690e+01 3.9593562855153436e+01 +281 1 0.0 4.3437425314088856e+01 4.3234957348816671e+01 4.3343448084124091e+01 +8385 1 0.0 4.5126886964992288e+01 4.3529112477073923e+01 3.9995987204006184e+01 diff --git a/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/energy.out b/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/energy.out new file mode 100644 index 0000000000..b9fcfdd7ab --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/energy.out @@ -0,0 +1,16 @@ +################################################################################ +# Energy comparison. +################################################################################ +# Col Name Description +################################################################################ +# 1 conf Configuration index (starting with 1). +# 2 natoms Number of atoms in configuration. +# 3 Eref Reference potential energy. +# 4 Ennp Potential energy predicted by NNP. +# 5 Ediff Difference in energy per atom between reference and NNP prediction. +# 6 E_offset Sum of atomic offset energies (included in column Ennp). +######################################################################################################################### +# 1 2 3 4 5 6 +# conf natoms Eref Ennp Ediff E_offset +######################################################################################################################### + 1 192 9.9999998999999661E+01 -4.8942619208041415E+03 2.6011780832313235E+01 -4.8552319905730392E+03 diff --git a/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/hardness.001.data b/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/hardness.001.data new file mode 100644 index 0000000000..eeccca8ba7 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/hardness.001.data @@ -0,0 +1 @@ + 12.5140142151 diff --git a/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/hardness.008.data b/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/hardness.008.data new file mode 100644 index 0000000000..2f8cbafd74 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/hardness.008.data @@ -0,0 +1 @@ + 9.0176209746 diff --git a/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/input.data b/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/input.data new file mode 100644 index 0000000000..e40e11b027 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/input.data @@ -0,0 +1,201 @@ +begin +comment 12.4297 +comment Values for ['energy', 'charge', 'force of atom'] were set to default values +lattice 23.48872712 0.0 0.0 +lattice 0.0 23.48872712 0.0 +lattice 0.0 0.0 23.48872712 +atom -3.183809 -11.452264 0.195318 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.788472 10.286042 0.571793 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.479479 -10.677223 1.768307 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.445773 -1.059129 -0.037139 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.128503 -2.716651 -0.635103 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.099224 -0.467594 -1.223713 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.025986 2.073946 10.249672 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.116721 0.771777 9.421592 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.175044 3.708470 9.313096 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.056326 -5.609854 -5.358509 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.940573 -6.724959 -4.317981 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.801885 -5.613492 -4.634578 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.875437 3.400940 -7.729698 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.953917 2.832408 -6.285843 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.210978 2.508708 -7.662140 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.776172 8.995293 -6.773791 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.718573 9.732388 -8.236539 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.918902 9.087778 -7.110034 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.639603 -10.269605 -7.132047 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.599291 -9.522893 -8.578589 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.837526 -9.706724 -7.214201 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.243498 -11.653918 9.214649 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.117388 -11.149371 10.645863 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.662994 10.775381 9.873335 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 11.668059 8.465043 6.405365 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.199383 9.389410 6.702484 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 10.493207 9.558535 5.407833 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.645621 10.957140 5.424612 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.374416 10.787292 4.036718 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.138159 -11.557729 4.796010 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.545869 5.111690 2.510501 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.577304 3.766625 1.183522 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.534461 4.513084 3.990295 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.535786 -4.675046 5.527337 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.973174 -5.424211 6.498796 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.684494 -2.791195 5.534836 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.243702 2.794338 2.976349 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.314411 1.226716 4.029259 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.461673 3.417715 2.893666 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.928399 10.932213 -3.313518 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.502775 9.671626 -4.598849 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.523028 10.042727 -1.696250 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.551444 -5.144777 3.002792 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.159239 -3.980094 1.567259 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.182712 -5.028183 4.300499 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.353071 -4.848459 7.513273 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.684763 -4.917215 6.628352 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.867315 -3.045362 7.748765 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.254134 -7.169804 -5.421662 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.954811 -7.041448 -7.171989 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.190057 -8.503786 -4.464792 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.982084 -2.808399 -8.254460 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.493734 -3.620885 -7.420348 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.502786 -3.909696 -8.040743 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.524774 -10.910043 1.421800 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.313928 -9.773972 -0.073510 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.716075 -9.865149 2.984703 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.291587 -0.665029 -0.446899 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.916823 0.230303 -1.384701 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.808974 -2.475093 -0.198280 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.015875 -10.195061 10.319112 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.427341 -9.321811 9.785202 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.505737 -9.305327 9.570947 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.183803 -6.109124 9.747200 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.719437 -5.108034 9.288170 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.646315 -5.667927 11.504333 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.623833 -10.529367 -9.272860 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 11.469532 -10.252917 -9.569569 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.663444 -10.111070 -10.845675 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 0.407419 4.956351 -11.451100 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.952042 5.326072 10.778095 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.000625 3.175443 -11.669127 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.687617 6.274278 -6.293795 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 10.756535 4.955393 -5.463722 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 10.792676 7.463916 -7.260581 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.231470 -0.101989 4.625343 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.268836 0.575864 3.198649 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.731076 0.758655 6.231816 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 11.639929 2.358960 -2.039685 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 11.688007 3.793117 -3.269300 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 10.230176 2.629917 -0.810766 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.261163 10.341097 -1.190000 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.620009 10.214183 -0.261791 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.600735 10.974562 -0.017253 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.564756 5.346455 7.067374 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.643346 5.037445 8.930007 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.311802 5.307141 6.348104 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.252928 3.642757 9.449986 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.477145 5.365809 9.432232 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.566199 3.557217 10.806108 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.594720 11.086732 4.643821 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.518472 -11.483743 6.293729 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.384147 11.024893 4.039507 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 11.590388 -4.279379 -8.286421 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.042480 -3.831902 -6.662086 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.841703 -5.528904 -9.231631 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.481268 11.471222 -9.037213 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.004728 10.065292 -7.888119 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.582398 -10.512117 -8.732899 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.285845 -5.958966 1.725333 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.933365 -5.781421 0.816913 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.594402 -5.988370 3.589467 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.110336 6.988808 -0.262422 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.961027 5.621776 -0.879979 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.958356 7.139081 1.615177 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.682009 -3.364689 10.813332 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.287121 -3.588981 9.558325 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.255987 -4.179674 10.158000 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.074688 7.296979 10.339688 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.536646 7.629973 11.489841 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.628400 6.170396 8.927144 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.652662 3.784386 10.913183 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.536679 3.638974 10.933190 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.150492 5.331203 9.950767 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.105154 -4.421460 -1.225334 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.192174 -3.440018 -2.419581 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.987589 -3.234151 -0.270133 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.562363 4.563063 1.474209 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 0.162161 5.235086 2.550726 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 0.833044 3.598307 0.022176 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.443087 -7.370240 10.154954 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 0.064445 -8.650437 9.977457 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 0.984330 -6.134130 11.508702 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.179668 4.126841 -4.135469 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.086643 3.050335 -5.238873 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.103955 5.371201 -3.205161 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.525949 0.900664 -6.351428 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.894674 -0.378612 -6.598631 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.258721 2.638369 -6.471807 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.301623 9.372507 11.399421 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.166252 8.401014 9.784201 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.544628 10.779756 11.185758 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.988913 -0.148667 5.217738 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.915737 0.510642 3.448268 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.033960 1.013317 6.280157 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.801058 -0.693067 8.820820 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.473056 0.432804 7.459974 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.826641 -0.464026 10.391419 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.396373 8.293005 -5.940411 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.101605 6.705111 -6.921621 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.404810 8.233301 -4.332836 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.020338 -1.917823 -10.072554 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.075073 -1.023555 -8.702217 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.825207 -2.387820 -11.458853 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 0.756297 -7.729144 -1.345118 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.218968 -7.923814 0.476721 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.642074 -9.050898 -2.364645 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.637818 -7.510123 -3.138748 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.348481 -8.281118 -4.285152 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.229653 -5.684831 -2.868986 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.736348 -8.784413 3.835382 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.431998 -8.248018 5.093163 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.859862 -10.670046 3.821281 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 10.271627 -0.255062 11.299402 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.787625 -2.079260 11.203952 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 11.099945 0.262315 9.681604 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.511398 10.991360 9.262685 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 0.745196 -11.085899 9.264363 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.621557 11.134606 10.785213 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.998677 -2.100062 2.702080 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.262773 -1.145178 1.671875 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.358297 -3.951412 2.582736 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.650232 8.036155 -2.553377 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.477170 9.115916 -1.241372 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.642227 8.949849 -4.207513 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.964969 4.703041 4.720268 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.403408 5.513034 5.639976 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.443257 4.438084 2.911371 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.990261 7.556178 0.631584 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.050516 8.378991 1.961961 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.106362 6.886574 -0.738458 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.780275 -9.283461 4.554769 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.752940 -9.836015 6.077817 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.863962 -10.629811 3.231364 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 11.141561 -10.220841 8.144531 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 10.275977 11.713757 7.506767 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.528701 -10.592892 9.806720 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.034858 -0.570542 -6.009800 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.732973 -2.118147 -4.968239 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.202312 0.592941 -5.085450 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.301586 -0.776328 -4.665598 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.879947 -1.696031 -5.149317 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.378048 -1.762117 -3.344095 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.598591 7.162722 6.716372 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.816456 5.957518 7.943897 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.252755 8.250750 5.957435 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.214128 -6.552438 -11.577560 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.373447 -8.005318 -10.379719 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.215215 -7.197487 10.134870 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.568534 -5.296498 6.571368 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.938174 -6.493777 5.156819 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.333089 -3.991943 5.985808 H 0.000000 0.000000 99.999999 99.999999 99.999999 +energy 99.999999 +charge 0.0 +end diff --git a/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/input.data-1np b/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/input.data-1np new file mode 100644 index 0000000000..42530540a2 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/input.data-1np @@ -0,0 +1,12 @@ +begin +comment 7.1142 +comment Values for ['energy', 'charge', 'force of atom'] were set to default values +lattice 50.0 0.00 0.00 +lattice 0.00 50.0 0.00 +lattice 0.00 0.00 50.0 +atom 1.028157 -6.568274 -4.947316 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.044122 -6.720650 -3.361233 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.047996 -5.677478 -6.265449 H 0.000000 0.000000 99.999999 99.999999 99.999999 +energy 99.999999 +charge 0.0 +end diff --git a/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/input.data-1p b/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/input.data-1p new file mode 100644 index 0000000000..4dd5f5209d --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/input.data-1p @@ -0,0 +1,12 @@ +begin +comment 7.1142 +comment Values for ['energy', 'charge', 'force of atom'] were set to default values +comment lattice 13.443888628 0.0000000000 0.0000000000 +comment lattice 0.0000000000 13.443888628 0.0000000000 +comment lattice 0.0000000000 0.0000000000 13.443888628 +atom 1.028157 -6.568274 -4.947316 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.044122 -6.720650 -3.361233 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.047996 -5.677478 -6.265449 H 0.000000 0.000000 99.999999 99.999999 99.999999 +energy 99.999999 +charge 0.0 +end diff --git a/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/input.data-36-angs b/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/input.data-36-angs new file mode 100644 index 0000000000..6883dcb932 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/input.data-36-angs @@ -0,0 +1,40 @@ +begin +atom 0.544077 -3.475781 -2.618007 O 0.0 0.0 0.0 0.0 0.0 +atom 1.081703 -3.556415 -1.778688 H 0.0 0.0 0.0 0.0 0.0 +atom 1.083753 -3.004392 -3.315533 H 0.0 0.0 0.0 0.0 0.0 +atom -1.191307 2.646627 1.223969 O 0.0 0.0 0.0 0.0 0.0 +atom -1.724920 2.459640 0.399170 H 0.0 0.0 0.0 0.0 0.0 +atom -0.719194 3.522487 1.124081 H 0.0 0.0 0.0 0.0 0.0 +atom -2.931925 1.598787 -3.456225 O 0.0 0.0 0.0 0.0 0.0 +atom -2.428998 1.041042 2.997688 H 0.0 0.0 0.0 0.0 0.0 +atom -3.038337 1.089462 -2.602255 H 0.0 0.0 0.0 0.0 0.0 +atom -2.947261 -1.617169 -1.266127 O 0.0 0.0 0.0 0.0 0.0 +atom -2.241175 -2.258399 -0.965683 H 0.0 0.0 0.0 0.0 0.0 +atom -2.823269 -1.416117 -2.237829 H 0.0 0.0 0.0 0.0 0.0 +atom 2.058883 -2.737490 0.983363 O 0.0 0.0 0.0 0.0 0.0 +atom 1.934859 -3.121965 0.068597 H 0.0 0.0 0.0 0.0 0.0 +atom 2.139471 -3.479642 1.648732 H 0.0 0.0 0.0 0.0 0.0 +atom 2.533993 -0.743316 3.466309 O 0.0 0.0 0.0 0.0 0.0 +atom 2.483157 0.058869 2.871402 H 0.0 0.0 0.0 0.0 0.0 +atom 2.962327 -0.488699 -2.780889 H 0.0 0.0 0.0 0.0 0.0 +atom 2.592498 1.794439 -0.178947 O 0.0 0.0 0.0 0.0 0.0 +atom 2.122268 1.276868 -0.893792 H 0.0 0.0 0.0 0.0 0.0 +atom 1.918028 2.261622 0.392743 H 0.0 0.0 0.0 0.0 0.0 +atom -1.135168 -0.397887 2.351273 O 0.0 0.0 0.0 0.0 0.0 +atom -1.102596 -0.145078 3.318241 H 0.0 0.0 0.0 0.0 0.0 +atom -0.237429 -0.731470 2.063547 H 0.0 0.0 0.0 0.0 0.0 +atom -0.359413 0.081378 -1.756088 O 0.0 0.0 0.0 0.0 0.0 +atom -1.161017 0.672602 -1.844886 H 0.0 0.0 0.0 0.0 0.0 +atom 0.447276 0.640221 -1.563866 H 0.0 0.0 0.0 0.0 0.0 +atom -2.457273 -2.790500 3.260410 O 0.0 0.0 0.0 0.0 0.0 +atom -3.151585 -3.426150 -3.516333 H 0.0 0.0 0.0 0.0 0.0 +atom -2.501820 -1.939593 -3.330369 H 0.0 0.0 0.0 0.0 0.0 +atom 1.659226 1.974005 2.566723 O 0.0 0.0 0.0 0.0 0.0 +atom 1.365996 1.154625 2.074144 H 0.0 0.0 0.0 0.0 0.0 +atom 2.578998 2.230303 2.269518 H 0.0 0.0 0.0 0.0 0.0 +atom -0.395367 -2.086709 -0.067560 O 0.0 0.0 0.0 0.0 0.0 +atom -0.713219 -2.709677 0.647199 H 0.0 0.0 0.0 0.0 0.0 +atom -1.068895 -1.359421 -0.199518 H 0.0 0.0 0.0 0.0 0.0 +energy 0.0 +charge 0.0 +end diff --git a/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/input.data-36p b/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/input.data-36p new file mode 100644 index 0000000000..bd01db0f18 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/input.data-36p @@ -0,0 +1,45 @@ +begin +comment 7.1142 +comment Values for ['energy', 'charge', 'force of atom'] were set to default values +lattice 13.443888628 0.0000000000 0.0000000000 +lattice 0.0000000000 13.443888628 0.0000000000 +lattice 0.0000000000 0.0000000000 13.443888628 +atom 1.028157 -6.568274 -4.947316 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.044122 -6.720650 -3.361233 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.047996 -5.677478 -6.265449 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.251244 5.001400 2.312966 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.259626 4.648046 0.754322 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.359080 6.656536 2.124205 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.540535 3.021270 -6.531319 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.590141 1.967284 5.664809 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.741625 2.058785 -4.917549 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.569516 -3.056007 -2.392633 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.235207 -4.267756 -1.824876 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.335205 -2.676073 -4.228884 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.890725 -5.173106 1.858287 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.656354 -5.899659 0.129630 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.043014 -6.575570 3.115652 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.788553 -1.404664 6.550375 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.692487 0.111246 5.426163 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.597987 -0.923507 -5.255119 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.899111 3.390998 -0.338161 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.010505 2.412931 -1.689022 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.624548 4.273846 0.742177 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.145157 -0.751897 4.443262 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.083604 -0.274158 6.270567 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.448676 -1.382278 3.899539 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.679192 0.153782 -3.318525 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.194004 1.271034 -3.486329 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 0.845229 1.209842 -2.955278 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.643573 -5.273281 6.161282 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.955633 -6.474485 -6.644906 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.727755 -3.665300 -6.293485 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.135483 3.730329 4.850404 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.581358 2.181925 3.919564 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.873600 4.214662 4.288767 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.747135 -3.943309 -0.127670 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.347789 -5.120547 1.223029 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.019919 -2.568933 -0.377034 H 0.000000 0.000000 99.999999 99.999999 99.999999 +energy 99.999999 +charge 0.0 +end diff --git a/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/input.data-36s b/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/input.data-36s new file mode 100644 index 0000000000..147e1aed78 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/input.data-36s @@ -0,0 +1,45 @@ +begin +comment 7.1142 +comment Values for ['energy', 'charge', 'force of atom'] were set to default values +comment lattice 13.443888628 0.0000000000 0.0000000000 +comment lattice 0.0000000000 13.443888628 0.0000000000 +comment lattice 0.0000000000 0.0000000000 13.443888628 +atom 1.028157 -6.568274 -4.947316 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.044122 -6.720650 -3.361233 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.047996 -5.677478 -6.265449 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.251244 5.001400 2.312966 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.259626 4.648046 0.754322 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.359080 6.656536 2.124205 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.540535 3.021270 -6.531319 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.590141 1.967284 5.664809 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.741625 2.058785 -4.917549 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.569516 -3.056007 -2.392633 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.235207 -4.267756 -1.824876 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.335205 -2.676073 -4.228884 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.890725 -5.173106 1.858287 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.656354 -5.899659 0.129630 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.043014 -6.575570 3.115652 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.788553 -1.404664 6.550375 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.692487 0.111246 5.426163 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.597987 -0.923507 -5.255119 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.899111 3.390998 -0.338161 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.010505 2.412931 -1.689022 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.624548 4.273846 0.742177 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.145157 -0.751897 4.443262 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.083604 -0.274158 6.270567 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.448676 -1.382278 3.899539 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.679192 0.153782 -3.318525 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.194004 1.271034 -3.486329 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 0.845229 1.209842 -2.955278 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.643573 -5.273281 6.161282 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.955633 -6.474485 -6.644906 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.727755 -3.665300 -6.293485 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.135483 3.730329 4.850404 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.581358 2.181925 3.919564 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.873600 4.214662 4.288767 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.747135 -3.943309 -0.127670 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.347789 -5.120547 1.223029 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.019919 -2.568933 -0.377034 H 0.000000 0.000000 99.999999 99.999999 99.999999 +energy 99.999999 +charge 0.0 +end diff --git a/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/input.data-angs-p b/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/input.data-angs-p new file mode 100644 index 0000000000..964ce28a77 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/input.data-angs-p @@ -0,0 +1,43 @@ +begin +lattice 7.1142 0.0000 0.0000 +lattice 0.0000 7.1142 0.0000 +lattice 0.0000 0.0000 7.1142 +atom 0.544077 -3.475781 -2.618007 O 0.0 0.0 0.0 0.0 0.0 +atom 1.081703 -3.556415 -1.778688 H 0.0 0.0 0.0 0.0 0.0 +atom 1.083753 -3.004392 -3.315533 H 0.0 0.0 0.0 0.0 0.0 +atom -1.191307 2.646627 1.223969 O 0.0 0.0 0.0 0.0 0.0 +atom -1.724920 2.459640 0.399170 H 0.0 0.0 0.0 0.0 0.0 +atom -0.719194 3.522487 1.124081 H 0.0 0.0 0.0 0.0 0.0 +atom -2.931925 1.598787 -3.456225 O 0.0 0.0 0.0 0.0 0.0 +atom -2.428998 1.041042 2.997688 H 0.0 0.0 0.0 0.0 0.0 +atom -3.038337 1.089462 -2.602255 H 0.0 0.0 0.0 0.0 0.0 +atom -2.947261 -1.617169 -1.266127 O 0.0 0.0 0.0 0.0 0.0 +atom -2.241175 -2.258399 -0.965683 H 0.0 0.0 0.0 0.0 0.0 +atom -2.823269 -1.416117 -2.237829 H 0.0 0.0 0.0 0.0 0.0 +atom 2.058883 -2.737490 0.983363 O 0.0 0.0 0.0 0.0 0.0 +atom 1.934859 -3.121965 0.068597 H 0.0 0.0 0.0 0.0 0.0 +atom 2.139471 -3.479642 1.648732 H 0.0 0.0 0.0 0.0 0.0 +atom 2.533993 -0.743316 3.466309 O 0.0 0.0 0.0 0.0 0.0 +atom 2.483157 0.058869 2.871402 H 0.0 0.0 0.0 0.0 0.0 +atom 2.962327 -0.488699 -2.780889 H 0.0 0.0 0.0 0.0 0.0 +atom 2.592498 1.794439 -0.178947 O 0.0 0.0 0.0 0.0 0.0 +atom 2.122268 1.276868 -0.893792 H 0.0 0.0 0.0 0.0 0.0 +atom 1.918028 2.261622 0.392743 H 0.0 0.0 0.0 0.0 0.0 +atom -1.135168 -0.397887 2.351273 O 0.0 0.0 0.0 0.0 0.0 +atom -1.102596 -0.145078 3.318241 H 0.0 0.0 0.0 0.0 0.0 +atom -0.237429 -0.731470 2.063547 H 0.0 0.0 0.0 0.0 0.0 +atom -0.359413 0.081378 -1.756088 O 0.0 0.0 0.0 0.0 0.0 +atom -1.161017 0.672602 -1.844886 H 0.0 0.0 0.0 0.0 0.0 +atom 0.447276 0.640221 -1.563866 H 0.0 0.0 0.0 0.0 0.0 +atom -2.457273 -2.790500 3.260410 O 0.0 0.0 0.0 0.0 0.0 +atom -3.151585 -3.426150 -3.516333 H 0.0 0.0 0.0 0.0 0.0 +atom -2.501820 -1.939593 -3.330369 H 0.0 0.0 0.0 0.0 0.0 +atom 1.659226 1.974005 2.566723 O 0.0 0.0 0.0 0.0 0.0 +atom 1.365996 1.154625 2.074144 H 0.0 0.0 0.0 0.0 0.0 +atom 2.578998 2.230303 2.269518 H 0.0 0.0 0.0 0.0 0.0 +atom -0.395367 -2.086709 -0.067560 O 0.0 0.0 0.0 0.0 0.0 +atom -0.713219 -2.709677 0.647199 H 0.0 0.0 0.0 0.0 0.0 +atom -1.068895 -1.359421 -0.199518 H 0.0 0.0 0.0 0.0 0.0 +energy 0.0 +charge 0.0 +end diff --git a/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/input.data-h2o-192 b/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/input.data-h2o-192 new file mode 100644 index 0000000000..e40e11b027 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/input.data-h2o-192 @@ -0,0 +1,201 @@ +begin +comment 12.4297 +comment Values for ['energy', 'charge', 'force of atom'] were set to default values +lattice 23.48872712 0.0 0.0 +lattice 0.0 23.48872712 0.0 +lattice 0.0 0.0 23.48872712 +atom -3.183809 -11.452264 0.195318 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.788472 10.286042 0.571793 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.479479 -10.677223 1.768307 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.445773 -1.059129 -0.037139 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.128503 -2.716651 -0.635103 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.099224 -0.467594 -1.223713 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.025986 2.073946 10.249672 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.116721 0.771777 9.421592 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.175044 3.708470 9.313096 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.056326 -5.609854 -5.358509 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.940573 -6.724959 -4.317981 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.801885 -5.613492 -4.634578 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.875437 3.400940 -7.729698 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.953917 2.832408 -6.285843 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.210978 2.508708 -7.662140 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.776172 8.995293 -6.773791 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.718573 9.732388 -8.236539 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.918902 9.087778 -7.110034 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.639603 -10.269605 -7.132047 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.599291 -9.522893 -8.578589 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.837526 -9.706724 -7.214201 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.243498 -11.653918 9.214649 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.117388 -11.149371 10.645863 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.662994 10.775381 9.873335 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 11.668059 8.465043 6.405365 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.199383 9.389410 6.702484 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 10.493207 9.558535 5.407833 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.645621 10.957140 5.424612 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.374416 10.787292 4.036718 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.138159 -11.557729 4.796010 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.545869 5.111690 2.510501 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.577304 3.766625 1.183522 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.534461 4.513084 3.990295 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.535786 -4.675046 5.527337 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.973174 -5.424211 6.498796 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.684494 -2.791195 5.534836 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.243702 2.794338 2.976349 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.314411 1.226716 4.029259 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.461673 3.417715 2.893666 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.928399 10.932213 -3.313518 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.502775 9.671626 -4.598849 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.523028 10.042727 -1.696250 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.551444 -5.144777 3.002792 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.159239 -3.980094 1.567259 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.182712 -5.028183 4.300499 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.353071 -4.848459 7.513273 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.684763 -4.917215 6.628352 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.867315 -3.045362 7.748765 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.254134 -7.169804 -5.421662 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.954811 -7.041448 -7.171989 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.190057 -8.503786 -4.464792 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.982084 -2.808399 -8.254460 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.493734 -3.620885 -7.420348 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.502786 -3.909696 -8.040743 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.524774 -10.910043 1.421800 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.313928 -9.773972 -0.073510 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.716075 -9.865149 2.984703 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.291587 -0.665029 -0.446899 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.916823 0.230303 -1.384701 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.808974 -2.475093 -0.198280 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.015875 -10.195061 10.319112 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.427341 -9.321811 9.785202 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.505737 -9.305327 9.570947 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.183803 -6.109124 9.747200 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.719437 -5.108034 9.288170 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.646315 -5.667927 11.504333 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.623833 -10.529367 -9.272860 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 11.469532 -10.252917 -9.569569 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.663444 -10.111070 -10.845675 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 0.407419 4.956351 -11.451100 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.952042 5.326072 10.778095 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.000625 3.175443 -11.669127 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.687617 6.274278 -6.293795 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 10.756535 4.955393 -5.463722 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 10.792676 7.463916 -7.260581 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.231470 -0.101989 4.625343 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.268836 0.575864 3.198649 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.731076 0.758655 6.231816 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 11.639929 2.358960 -2.039685 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 11.688007 3.793117 -3.269300 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 10.230176 2.629917 -0.810766 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.261163 10.341097 -1.190000 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.620009 10.214183 -0.261791 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.600735 10.974562 -0.017253 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.564756 5.346455 7.067374 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.643346 5.037445 8.930007 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.311802 5.307141 6.348104 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.252928 3.642757 9.449986 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.477145 5.365809 9.432232 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.566199 3.557217 10.806108 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.594720 11.086732 4.643821 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.518472 -11.483743 6.293729 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.384147 11.024893 4.039507 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 11.590388 -4.279379 -8.286421 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.042480 -3.831902 -6.662086 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.841703 -5.528904 -9.231631 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.481268 11.471222 -9.037213 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.004728 10.065292 -7.888119 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.582398 -10.512117 -8.732899 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.285845 -5.958966 1.725333 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.933365 -5.781421 0.816913 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.594402 -5.988370 3.589467 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.110336 6.988808 -0.262422 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.961027 5.621776 -0.879979 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.958356 7.139081 1.615177 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.682009 -3.364689 10.813332 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.287121 -3.588981 9.558325 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.255987 -4.179674 10.158000 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.074688 7.296979 10.339688 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.536646 7.629973 11.489841 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.628400 6.170396 8.927144 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.652662 3.784386 10.913183 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.536679 3.638974 10.933190 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.150492 5.331203 9.950767 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.105154 -4.421460 -1.225334 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.192174 -3.440018 -2.419581 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.987589 -3.234151 -0.270133 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.562363 4.563063 1.474209 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 0.162161 5.235086 2.550726 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 0.833044 3.598307 0.022176 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.443087 -7.370240 10.154954 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 0.064445 -8.650437 9.977457 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 0.984330 -6.134130 11.508702 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.179668 4.126841 -4.135469 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.086643 3.050335 -5.238873 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.103955 5.371201 -3.205161 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.525949 0.900664 -6.351428 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.894674 -0.378612 -6.598631 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.258721 2.638369 -6.471807 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.301623 9.372507 11.399421 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.166252 8.401014 9.784201 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.544628 10.779756 11.185758 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.988913 -0.148667 5.217738 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.915737 0.510642 3.448268 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.033960 1.013317 6.280157 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.801058 -0.693067 8.820820 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.473056 0.432804 7.459974 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.826641 -0.464026 10.391419 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.396373 8.293005 -5.940411 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.101605 6.705111 -6.921621 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.404810 8.233301 -4.332836 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.020338 -1.917823 -10.072554 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.075073 -1.023555 -8.702217 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.825207 -2.387820 -11.458853 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 0.756297 -7.729144 -1.345118 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.218968 -7.923814 0.476721 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.642074 -9.050898 -2.364645 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.637818 -7.510123 -3.138748 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.348481 -8.281118 -4.285152 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.229653 -5.684831 -2.868986 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.736348 -8.784413 3.835382 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.431998 -8.248018 5.093163 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.859862 -10.670046 3.821281 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 10.271627 -0.255062 11.299402 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.787625 -2.079260 11.203952 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 11.099945 0.262315 9.681604 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.511398 10.991360 9.262685 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 0.745196 -11.085899 9.264363 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.621557 11.134606 10.785213 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.998677 -2.100062 2.702080 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.262773 -1.145178 1.671875 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.358297 -3.951412 2.582736 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.650232 8.036155 -2.553377 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.477170 9.115916 -1.241372 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.642227 8.949849 -4.207513 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.964969 4.703041 4.720268 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.403408 5.513034 5.639976 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.443257 4.438084 2.911371 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.990261 7.556178 0.631584 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.050516 8.378991 1.961961 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.106362 6.886574 -0.738458 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.780275 -9.283461 4.554769 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.752940 -9.836015 6.077817 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.863962 -10.629811 3.231364 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 11.141561 -10.220841 8.144531 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 10.275977 11.713757 7.506767 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.528701 -10.592892 9.806720 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.034858 -0.570542 -6.009800 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.732973 -2.118147 -4.968239 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.202312 0.592941 -5.085450 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.301586 -0.776328 -4.665598 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.879947 -1.696031 -5.149317 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.378048 -1.762117 -3.344095 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.598591 7.162722 6.716372 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.816456 5.957518 7.943897 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.252755 8.250750 5.957435 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.214128 -6.552438 -11.577560 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.373447 -8.005318 -10.379719 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.215215 -7.197487 10.134870 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.568534 -5.296498 6.571368 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.938174 -6.493777 5.156819 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.333089 -3.991943 5.985808 H 0.000000 0.000000 99.999999 99.999999 99.999999 +energy 99.999999 +charge 0.0 +end diff --git a/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/input.data-h2o-768 b/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/input.data-h2o-768 new file mode 100644 index 0000000000..58f06b2aef --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/input.data-h2o-768 @@ -0,0 +1,774 @@ +begin +comment 19.7309 +comment Values for ['energy', 'charge', 'force of atom'] were set to default values +atom 12.171465 -4.001622 2.800136 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 12.820917 -3.638898 4.537291 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 13.343551 -3.253388 1.520515 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 0.730502 9.451979 -12.501532 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.393719 9.059387 -11.034200 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 0.473577 11.248334 -13.028944 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.672259 -8.630423 -9.891218 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 10.688845 -7.047601 -9.711514 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.282717 -8.348145 -11.140440 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.766592 -6.281234 -2.164368 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.399267 -8.072345 -2.641920 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.911638 -5.116581 -3.382442 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 14.262704 12.927985 -9.947297 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 13.698483 14.024141 -11.379485 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 14.865772 11.269493 -10.623150 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 17.176977 -9.079110 5.817739 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 16.308013 -10.366745 6.893827 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 18.592685 -8.294821 6.793305 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 11.249409 4.340444 -5.171682 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 12.510114 4.563335 -3.781714 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 11.746762 2.864974 -6.242519 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -15.160305 -12.648385 -8.640998 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -16.546149 -13.274846 -7.519371 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -13.796342 -13.952160 -8.745137 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 17.186853 -16.519598 -18.617971 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 17.789407 -18.299399 18.467182 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 15.706897 -16.223592 17.530764 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.517543 -6.042524 10.424427 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.401282 -7.394319 11.129886 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.434614 -6.078586 8.536864 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.543361 12.255131 -1.617524 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.893840 11.371971 -1.882432 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.304351 13.686075 -0.406597 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 17.820046 -6.615546 15.697651 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 16.190521 -7.157016 16.486653 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -18.365935 -8.127455 15.423162 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 13.782799 8.613680 -3.846796 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 12.242358 7.587267 -4.227041 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 15.327293 7.568659 -4.152633 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.096774 5.488330 17.257712 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.563942 5.362391 16.073389 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.543538 4.826429 16.408945 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 10.646931 9.381557 6.447029 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 10.417673 7.572460 5.951379 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.274827 10.425390 5.673202 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.131870 1.787588 -8.280049 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.754052 1.117609 -9.386309 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.539105 3.362036 -7.419348 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 15.186060 4.622657 17.182138 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 13.892255 4.155190 15.886527 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 15.891854 3.052915 17.962412 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -16.727638 16.542001 -13.214936 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -17.988082 15.540989 -12.224823 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -15.209300 16.880472 -12.142018 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.579814 -8.884901 -6.880145 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.860957 -7.440394 -7.863865 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.674271 -10.476776 -7.345963 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.844283 18.420266 9.051036 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.126460 17.044181 8.868078 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.921235 18.207781 10.686242 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -13.591239 -12.153082 11.158944 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -13.219526 -13.490294 12.441426 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -12.398535 -12.327247 9.703545 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.420691 -13.468167 0.410295 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.734213 -12.613888 1.466673 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.027649 -14.095127 1.522687 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 11.752080 -13.911882 7.748763 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 10.647577 -13.229211 6.375775 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 10.849160 -13.787043 9.404122 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.814791 11.824277 -6.742739 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.020853 11.760535 -7.333318 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.853146 11.955556 -4.857968 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.048454 -1.511186 5.901280 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.626873 -0.616514 7.511527 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.233294 -0.615189 4.450842 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 10.124871 -3.470616 15.890089 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 11.170708 -4.050915 17.353149 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 11.244513 -2.677209 14.590870 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 14.025464 14.643378 14.722556 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 13.345741 16.403923 14.624968 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 15.260950 14.366533 13.319702 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.691286 -5.802967 -17.256525 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.382820 -7.407906 -18.205257 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.880245 -4.374741 -18.479443 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.512390 -10.697844 15.355835 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.128985 -10.223093 16.211579 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.826455 -12.133845 14.168263 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 0.822095 -16.376138 3.174007 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.617363 -16.950464 3.308997 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.160451 -17.617493 2.142158 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -12.838503 4.138816 -17.799062 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -13.714532 3.967748 -16.133416 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -14.112029 4.507719 18.140333 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 18.229383 -17.703597 -6.744852 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 16.955842 -16.761024 -7.774762 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 18.402242 -16.882653 -5.051561 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.802437 5.048381 0.215873 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.029412 4.535609 1.558506 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.702403 3.692816 -1.096950 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.439187 -14.951451 -7.663055 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.221223 -13.614653 -6.580253 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.952296 -16.655931 -7.028598 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.523521 -10.004613 4.189275 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.758523 -8.979676 3.191608 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.265669 -11.703418 4.555805 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -17.235275 -6.170269 1.848693 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -16.090205 -6.540563 3.305662 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -18.209316 -4.589275 2.199072 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.737071 8.328078 -14.793955 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.362442 8.608354 -13.871631 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.598780 7.241011 -13.748181 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 17.278597 4.167583 9.121774 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 17.606457 4.893777 7.408235 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -18.404553 4.167133 10.122881 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.561906 -13.560771 -3.302134 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.612536 -14.919951 -4.614054 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.380257 -11.878881 -4.144338 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 14.843239 17.351754 4.932557 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 16.668851 17.011012 4.583134 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 14.569308 -18.071120 5.091037 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.730715 -16.059709 6.541797 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.308992 -14.519658 7.471798 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.424550 -15.571869 5.266255 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.515366 -2.493040 15.761760 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.520259 -1.910772 13.963982 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.969058 -3.530539 16.083610 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.025856 4.961553 -9.382628 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.610683 3.451218 -10.439784 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.874900 4.968426 -8.992683 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.946476 -15.232049 -4.191579 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.315874 -16.507366 -4.454984 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.499278 -13.562389 -4.882744 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 12.120821 -0.296143 -12.511385 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 12.769998 1.121949 -13.578459 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 13.441442 -1.641450 -12.380342 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.738671 3.294562 -1.161628 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.386447 4.251914 -2.070490 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.265872 3.159562 -2.266390 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 14.369680 -4.236630 7.418632 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 15.630000 -3.284478 8.455969 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 15.263055 -5.158236 6.031700 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -17.308499 -12.858224 -1.351674 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -15.862042 -13.158462 -2.530098 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -18.376075 -14.414532 -1.255491 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.137574 11.001562 -9.058848 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.667546 12.786945 -9.379162 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.198557 10.649703 -7.203171 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.460095 -18.094507 16.638105 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 0.458740 18.493436 18.134647 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.548089 17.876643 15.283585 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.709212 17.171059 -0.311228 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.917407 16.987253 0.260361 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.913077 16.371988 -2.011521 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 14.592913 5.920030 -13.065198 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 15.944555 4.599559 -13.087238 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 14.343705 6.595509 -14.812391 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.753576 17.704109 -14.499311 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.077910 18.339146 -15.099261 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.112450 -18.388553 -15.047655 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -15.693618 8.207483 4.658165 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -14.299748 7.104915 4.015878 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -17.261688 7.176186 4.878738 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.802158 2.850718 -13.903620 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.781074 2.419530 -15.743374 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.014104 1.270771 -12.888773 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.830239 9.128384 10.873864 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.607911 9.725750 9.562324 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.306121 8.303232 10.030088 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.744786 11.718041 16.170487 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.711260 10.753789 17.424724 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.031573 11.464643 14.438961 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -16.767604 13.019565 14.478277 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -15.909468 13.375470 12.832677 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -17.851479 11.481447 14.303719 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.243814 0.536690 11.050412 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.324900 1.129198 9.509115 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -12.767477 -0.454326 10.533301 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 10.509821 -16.706810 -8.858528 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.971404 -14.961260 -8.374556 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 12.133036 -16.620810 -9.822292 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.937753 1.096463 12.487545 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.733332 -0.263823 11.967876 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.675152 0.664169 11.882866 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 10.320036 -10.509655 15.043239 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.564248 -11.039274 16.692283 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 10.427894 -12.003618 13.891061 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -15.154511 -7.498036 -12.823381 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -13.356291 -7.493628 -13.404288 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -15.861282 -9.244005 -12.975461 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.415158 -18.425956 12.555762 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.603220 17.254339 11.977995 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 11.179076 -18.334866 11.883924 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.141195 -3.064387 14.694427 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.522362 -4.016738 13.107354 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.211939 -4.188682 15.895889 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -17.786930 11.414681 -9.842778 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 18.370897 9.921136 -10.103173 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 18.456666 12.990159 -9.792629 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.225943 -2.155839 -11.051511 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.816759 -3.250342 -10.429155 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.881785 -2.910150 -10.541344 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -16.414048 17.601474 10.149500 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -17.916718 16.708524 9.431385 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -15.861681 16.731187 11.733342 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.124656 -8.290578 8.006048 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.124238 -9.852805 9.069304 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.443220 -8.444370 6.661132 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.806568 15.884019 9.597996 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.566283 14.482062 10.612103 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.677628 16.920783 10.703292 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -18.414587 1.058689 -14.351245 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -16.904760 2.142607 -14.009778 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 18.537629 -0.046047 -12.854824 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.451996 17.312845 -6.790580 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.211488 18.159741 -8.462700 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.882129 18.134517 -5.868280 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.606546 8.926645 5.457399 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.279766 8.800492 4.117696 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.506185 10.580934 5.299132 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -14.466271 2.402093 -3.892414 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -15.395782 3.541921 -2.705880 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -15.538591 2.064586 -5.411389 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -15.617273 -5.947475 8.690567 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -16.030515 -4.683025 7.348380 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -17.046120 -7.172008 8.863704 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.362273 13.864728 -15.347277 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.129317 13.992116 -17.218257 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.549894 15.215253 -14.767013 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.186124 -5.314813 1.485960 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 0.975008 -4.378463 0.378026 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.218746 -6.496321 0.432965 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.200512 0.240103 -14.980861 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.739404 0.522173 -13.816100 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.646260 1.337503 -14.454944 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 14.030120 7.773181 12.503492 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 15.134510 8.074482 14.007022 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 14.859508 6.524495 11.352855 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.282948 -16.834327 16.514436 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.189850 -16.723929 18.168645 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.691725 -18.607672 16.237368 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -16.372483 16.642415 18.272858 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -15.375611 17.034628 16.716105 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -15.636227 17.573230 -17.542484 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.994407 17.055963 -4.408038 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.208602 16.259549 -2.885113 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.080839 18.505835 -3.870821 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.551129 -1.430065 16.553916 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.850785 -1.033846 15.830795 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.734568 -3.301306 16.743308 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.636465 -0.592679 -18.291916 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.193158 1.009427 -17.458598 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.872190 -2.038480 -17.098115 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.877533 -6.842821 -17.125815 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.709434 -5.951917 -15.937158 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 10.320344 -7.582369 -16.155029 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.531846 -12.201676 -13.181734 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.683716 -11.134750 -11.872764 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.387597 -11.086993 -14.445155 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 11.776271 12.998757 1.458315 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 11.366323 14.487226 2.548025 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 12.564795 11.643784 2.513464 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -16.124277 6.813523 -13.541944 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -17.132631 5.646099 -12.450427 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -14.887990 5.811974 -14.561532 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.324145 -13.503783 -4.786172 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.805508 -12.240410 -3.465852 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.627823 -13.061895 -5.492068 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.069505 11.917259 6.816696 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.758539 12.589913 8.442684 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.935867 13.322271 5.560052 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -18.365007 3.934325 2.950395 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -18.606950 2.721999 1.521129 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 17.784273 3.455173 4.382018 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.407020 -2.781630 7.281478 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.882160 -1.981380 5.652005 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.343325 -1.495183 8.664251 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.132485 15.778461 5.268681 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 10.073886 16.346311 3.731680 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.748639 17.007652 5.649635 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.749986 -0.588602 -3.637574 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.879574 1.049947 -4.570004 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.848405 -0.311854 -2.000007 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.688774 -3.904718 -11.577131 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.126389 -4.602286 -9.876262 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.313806 -4.945476 -12.350016 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.883326 6.764360 -14.041655 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.405987 4.965715 -13.712883 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.059288 7.361426 -12.688254 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.001068 -11.376631 -3.759646 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.138982 -10.058166 -4.803448 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.778514 -11.594919 -4.363049 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.213583 6.726909 -2.645985 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 0.291296 5.038208 -3.327492 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 0.530129 8.089177 -3.724032 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.940937 -12.363340 -17.583631 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.655101 -13.402913 -18.498497 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.472864 -12.156604 18.615301 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -14.920006 -3.189863 -15.661143 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -16.798953 -3.256076 -15.851512 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -14.117530 -3.077160 -17.368303 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.769689 -5.568002 -3.191084 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 0.254110 -6.942912 -2.395768 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.644920 -4.001911 -2.140916 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.928409 -15.134745 -9.992129 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.347793 -15.977103 -9.389511 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.177524 -13.515440 -9.050395 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.414487 15.826005 4.365991 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 0.967889 16.940731 3.719860 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.989623 14.671116 2.985227 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 11.680873 -15.801270 -14.963466 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 13.001125 -15.658633 -13.618973 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 10.649877 -14.218095 -15.004320 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.903430 -14.240487 9.853304 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.720057 -14.965807 8.570883 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.630536 -15.635947 10.899763 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.496290 14.504020 -4.589429 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.140094 15.301721 -5.636074 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 10.996719 14.135242 -5.677444 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.583142 8.451815 -8.928336 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.707602 10.012117 -7.869547 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.922990 7.606456 -8.611603 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.593689 14.541535 -2.426456 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.414943 15.801865 -3.570210 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.571042 12.924653 -2.465681 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 0.260606 5.480206 15.102156 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 0.205455 5.731343 13.230005 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.523958 6.664015 15.859523 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 18.511648 11.015163 -16.706080 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 17.237473 12.395513 -16.911441 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -17.582437 11.034855 -18.172445 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.220909 3.636525 9.700994 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.110533 4.571004 8.490672 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.553565 2.702356 8.740565 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 14.274050 -14.668755 14.073110 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 14.916597 -13.535861 15.442324 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 15.642922 -14.961527 12.803647 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.814921 2.609914 3.562090 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.395819 1.579473 3.461993 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.933970 2.254791 5.195760 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 18.602695 13.461007 7.979403 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 18.153395 11.640902 7.741885 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 17.445165 14.536044 6.942345 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.972087 18.470962 10.937153 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.219958 -17.635933 12.393019 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.391325 -18.349800 10.012013 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.193590 -1.867025 6.036101 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.405664 -3.550752 6.867457 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.102974 -0.519085 7.357431 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 0.682832 16.501194 -10.606628 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.581238 15.291522 -11.747078 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.094558 15.552482 -9.169036 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 11.422296 10.613537 -15.203227 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.861267 9.561372 -15.368145 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 11.797320 11.447615 -16.856930 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.168430 18.395393 -17.942819 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.035947 -17.677396 -17.039005 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.521452 16.912072 -16.826486 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.570425 13.815346 0.689304 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.987021 15.657694 0.632149 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.659250 13.326248 -0.892344 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.713433 6.403927 7.963470 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.950343 6.989005 6.336681 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.064436 5.132422 7.604124 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -12.523920 6.468744 13.656769 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -13.905227 5.361442 12.995756 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.445342 5.482897 14.855035 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 14.740189 -8.958385 -0.739446 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 15.757547 -7.717322 0.258458 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 12.940349 -8.902959 -0.166232 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 17.730522 -13.445825 10.139093 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 16.566656 -13.421408 11.627679 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 16.719492 -13.617408 8.551818 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.865697 10.378862 17.045413 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.070101 9.669266 18.317006 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.152398 10.545473 17.825101 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.369911 9.432067 -3.517559 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.614240 9.144445 -4.154710 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.274347 10.618715 -4.677271 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.709846 10.579509 12.770701 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.430787 11.712504 14.257145 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.078884 9.752559 12.294065 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -14.568197 0.886070 1.301428 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -15.391523 2.348164 0.432245 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -15.715745 0.228033 2.650944 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 14.267298 -6.993867 -11.591724 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 15.479548 -5.684508 -12.213891 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 14.451764 -7.184669 -9.720725 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 15.233451 -10.475523 -17.512857 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 16.047027 -9.175038 -16.409276 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 16.567843 -11.428389 -18.452276 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.667025 9.404738 -0.387039 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.573630 9.896188 1.435272 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -12.110380 7.572828 -0.523448 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.392005 -11.333477 4.433186 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.745054 -12.155531 6.006954 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.413842 -11.965132 2.944807 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -16.725386 -15.979057 4.727913 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -17.157912 -16.534831 6.481509 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -17.910488 -16.790319 3.499722 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 14.732517 -12.688936 -9.736534 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 15.357874 -12.670236 -7.953379 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 15.646057 -11.372464 -10.738238 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.687387 -9.130671 -8.240716 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.070142 -8.032126 -9.729930 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.671793 -8.528515 -6.744245 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 10.126262 2.126116 -17.621159 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 10.318568 3.609968 -16.466922 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.392123 2.132766 -18.372014 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -12.979756 -8.123262 -0.250387 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -14.720864 -7.713025 0.358965 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.832514 -8.358565 1.232697 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.476000 3.299804 15.589434 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.980170 4.653643 16.811047 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.545972 1.637574 16.485629 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.817612 -7.868848 -15.858457 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.860117 -6.842216 -14.662514 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.810275 -9.372522 -16.428234 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.288273 -7.378088 14.145851 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.656683 -9.173870 13.687044 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.842400 -7.322439 15.361344 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.245186 14.427040 -12.914426 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.599556 15.286168 -13.267786 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.443977 15.660036 -12.131044 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -18.273478 16.896982 -0.143738 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 17.825788 16.079657 -1.366406 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -16.932384 17.828772 -1.094686 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 14.022384 -3.906873 -17.642506 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 15.486612 -4.871559 -16.937887 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 14.311285 -3.577140 17.805236 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.327412 8.591551 -14.057132 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.636068 10.386005 -13.551434 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.930363 7.605035 -13.888627 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.328999 -16.757553 4.841849 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.578728 -18.160249 4.637666 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.939271 -15.558416 6.168765 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.854861 16.771544 18.191184 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.491529 17.764576 -17.528542 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.178775 17.956374 16.755106 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -16.696974 -2.435485 -4.955000 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -16.742112 -4.300149 -5.258393 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -16.425040 -1.536890 -6.595014 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -17.462007 8.109595 -2.292599 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -17.588441 8.562381 -4.122918 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -18.157596 9.520361 -1.245239 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.178898 3.056241 -9.391311 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 0.018703 4.159128 -10.913040 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.669057 3.634677 -8.383394 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 15.603559 -1.839886 14.486217 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 14.188763 -2.226305 13.294541 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 15.314057 -2.742010 16.121280 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.632191 -14.152905 17.092191 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -12.037697 -13.088468 17.772328 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.365310 -13.751252 15.265032 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.258416 16.501680 -11.900157 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.277859 15.012406 -12.460389 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.365745 17.864995 -13.204350 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 16.447158 -1.521838 -8.305053 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 17.687423 -2.030023 -9.637176 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 16.200834 0.351088 -8.355360 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -15.019084 0.817127 -9.807845 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -16.262732 2.147948 -10.311151 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -13.286625 1.568539 -9.736893 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -13.155325 3.233165 5.665843 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -13.604140 2.535652 3.967871 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.374857 2.762555 6.089548 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 15.671797 8.033315 2.378077 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 17.486116 8.493811 2.637417 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 14.643423 9.607286 2.188014 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 14.201560 -17.755927 -2.322007 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 13.431319 18.399498 -1.018247 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 12.949726 -16.433911 -2.828215 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 15.206422 -1.303051 -1.824073 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 13.780051 -1.668367 -3.008589 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 16.429557 -0.126360 -2.654980 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.366891 10.108757 12.555830 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 10.487458 10.435771 14.041916 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.563650 10.369532 13.057210 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -16.734003 -0.955642 15.734905 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -16.160639 0.037420 14.232858 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -16.703414 -2.799062 15.320263 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.013235 -13.865576 8.846961 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.735366 -13.862598 8.130407 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.252393 -13.437544 7.485952 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -17.405043 7.511344 11.969476 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -17.664175 8.911313 10.726898 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -16.788816 5.971440 11.063925 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 12.030529 4.402427 4.244839 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 10.488785 3.644182 5.031702 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 13.526525 3.306061 4.606840 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.282848 -14.859264 -13.226815 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.627717 -14.692785 -11.376297 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.681170 -14.046070 -14.203786 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.073571 3.549735 -12.302552 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.141244 5.186219 -12.148443 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.554070 2.934089 -10.581750 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.047869 -0.989546 4.912972 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.299862 -1.927780 5.972829 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.702715 -0.261944 6.023026 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.216170 9.429822 0.392931 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.200472 8.490050 -1.246473 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.834347 8.235869 1.807056 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -16.777795 -9.954361 -18.160869 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -18.430922 -10.587140 -17.499183 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -15.363606 -10.812461 -17.247198 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.650374 -2.261938 -8.726203 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.181320 -1.081806 -8.868451 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.189461 -1.292824 -8.213273 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.808055 11.353476 4.797871 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.632195 11.091326 6.253788 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.575938 9.960595 3.542055 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.741780 -9.163943 8.868662 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.945158 -11.027247 8.628240 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 11.040022 -8.251077 7.842842 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.706882 -13.260363 -11.137817 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.683922 -14.913853 -12.052424 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.298881 -12.170636 -11.771140 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.010619 2.454053 -2.441760 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.384324 1.227353 -3.735603 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.538407 3.265919 -1.578900 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.206951 12.291907 -11.613125 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.495131 13.626859 -12.745504 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.809697 11.180404 -10.994007 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -13.579056 11.954731 -17.112740 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -12.526760 10.671629 -16.208646 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -13.910690 13.419019 -15.965160 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 0.524767 -1.523554 12.916288 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.207704 -3.113216 12.203878 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.307647 -1.838864 13.457567 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.625267 -5.506717 0.522685 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.343218 -6.227630 -0.663781 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.318987 -5.488717 -0.315201 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -12.635584 -9.239419 15.700412 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -12.465911 -7.763054 16.867726 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -13.218030 -8.638940 14.005938 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 16.224873 5.957518 -7.621968 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 17.011653 4.429779 -8.408134 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 17.254073 6.500452 -6.132998 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -14.110817 17.225175 -6.136846 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -12.824488 15.963153 -6.705818 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -15.386352 16.371289 -5.034597 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.161470 -1.421259 -15.785893 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.166786 -1.248979 -17.376720 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.772927 -0.163425 -14.515051 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.107208 2.659869 9.239194 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.197002 3.482376 7.540228 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.717906 1.730354 9.574917 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -12.795623 12.815883 5.012398 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.732338 13.370604 3.551995 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -14.586936 12.612427 4.445942 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 16.352840 -6.071584 -5.808247 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 15.246802 -4.689093 -5.147593 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 16.449633 -5.954975 -7.691888 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -15.020545 -16.384861 -15.274422 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -13.811337 -15.449203 -14.163824 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -16.013422 -17.609929 -14.233043 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.437171 -9.233200 15.440508 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.723141 -7.990259 16.050791 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.763917 -8.372923 15.263866 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 10.995594 -1.715348 -7.652593 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 11.617067 -2.466380 -6.033708 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 12.280330 -1.993712 -9.010176 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.512762 13.252638 -6.251900 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.698375 11.823616 -5.900783 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.068648 14.782604 -5.292080 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.050514 -11.571838 2.418063 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.304742 -10.310573 1.224711 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 10.339355 -10.722191 3.508042 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.000060 -7.615899 -13.348636 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.437174 -7.587929 -14.575414 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.596950 -6.528885 -13.997283 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.999554 -16.336514 15.578439 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.174594 -16.654207 15.204733 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.012627 -16.549732 13.997526 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.214576 0.373754 -5.004171 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.005043 1.554319 -4.158972 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.258044 -0.820610 -6.113047 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -16.287980 -7.923334 -6.899936 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -16.995995 -9.055704 -8.236917 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -17.414718 -7.958427 -5.383263 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 12.492894 -12.595514 -4.107378 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 13.134124 -14.237603 -3.426618 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 13.886063 -11.706576 -5.023860 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 0.956158 -13.309660 14.038091 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 0.818816 -13.588216 12.174062 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 0.157121 -11.657501 14.488625 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 10.948478 -17.293959 1.685696 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.949314 -18.282048 0.422203 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 12.141273 -16.139964 0.782040 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.626823 -5.585023 3.779928 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.666148 -7.045233 4.378807 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.643660 -3.996750 3.900325 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.883801 -13.672569 -17.668573 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.202006 -13.493886 -16.326381 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.138370 -12.338912 18.302954 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.656091 6.531765 -5.298741 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.367136 8.180653 -4.709972 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.212194 5.466893 -3.802055 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.348227 -9.043931 -12.039360 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.556703 -10.021076 -10.964263 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.277137 -8.281662 -13.497832 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 0.452982 5.551552 -16.919682 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.134631 4.970754 -16.075157 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 0.033008 6.853978 -18.222897 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 0.380372 13.939710 15.566859 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.585906 15.225487 14.574817 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.124563 12.205614 15.010966 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -18.142694 12.760098 2.906811 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -18.205270 12.481450 1.038788 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 17.408323 12.567699 3.630816 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.654504 4.314676 5.635065 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.802210 5.475729 6.586795 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.776452 5.278651 4.267277 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.880840 -1.491663 -3.275689 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.436161 -0.206628 -4.545088 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.529164 -3.194176 -3.777874 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.790149 7.869477 7.747703 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.980666 8.193913 6.071237 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.837478 8.789428 9.095728 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 18.412726 -16.094350 -11.714484 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -17.705099 -15.209574 -12.907718 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 16.641675 -15.508300 -12.016132 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.514391 -9.079992 3.504176 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.523859 -7.876227 4.572287 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.106485 -8.195886 1.942495 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 15.727469 -15.252762 2.177545 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 16.602504 -15.523346 3.830471 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 16.919742 -15.638621 0.763100 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 11.850259 0.619367 8.922504 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 12.936143 -0.145199 7.578121 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 12.878535 1.823947 9.953378 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 0.083928 -6.772251 14.244737 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.392928 -7.991467 14.853914 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.960446 -7.589828 12.898662 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 14.305066 17.618151 -12.603921 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 15.120201 -18.024518 -13.058202 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 15.259236 16.812587 -11.185580 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -14.486102 11.282869 -5.742764 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -12.626326 10.951556 -5.793025 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -14.930312 12.579372 -7.043848 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -16.834567 -0.488379 9.422103 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -17.547160 -2.111179 8.766513 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -15.063111 -0.280545 8.797752 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.525961 -15.796642 4.009368 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -12.275410 -17.482646 3.600985 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.669830 -15.878796 5.692031 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 13.710229 14.854969 -17.465697 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 11.946231 15.528401 -17.542278 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 14.932967 16.248861 -17.830448 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.825178 1.619792 16.242498 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.683384 3.239711 17.205214 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.578394 0.936002 16.414921 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 14.894859 13.887355 -2.540444 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 13.431741 12.699228 -2.403679 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 14.389732 15.586565 -1.885771 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 14.186561 4.326279 -0.808026 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 12.367817 3.875637 -1.053297 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 15.183018 3.764712 -2.312280 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.740332 -5.278761 10.061773 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.474405 -4.101894 9.297914 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -12.108760 -5.632338 8.807401 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.189353 -14.962638 11.936361 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.210454 -14.517944 13.490411 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.313738 -13.518649 11.465490 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.943138 7.018972 -8.947676 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.176636 8.117256 -8.029354 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.746636 5.351623 -9.328994 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -13.860587 -9.904773 5.100341 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -13.869350 -8.518031 6.384062 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -14.617224 -9.274749 3.487382 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 14.749261 -7.950359 11.198406 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 14.909077 -7.885459 9.316567 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 15.687410 -6.497820 11.960683 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.492997 13.491174 8.945580 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.635957 12.375138 7.936041 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.237464 12.733993 9.002515 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.549606 17.185175 0.090622 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.258742 18.370544 -1.198988 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.684765 17.454308 0.235532 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 11.934303 -5.288710 -3.324087 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 12.774562 -3.677995 -3.844304 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 12.553830 -6.702830 -4.413818 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -12.096039 12.619967 10.100068 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -12.693689 13.838540 11.414968 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -13.545842 12.126919 8.992804 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.436489 15.627315 17.822328 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.931121 14.270301 16.603757 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.566601 15.889991 17.747588 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.384066 -18.361169 -5.324001 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.033791 -17.138159 -4.038246 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.173809 -17.479496 -6.476823 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.998121 5.205687 -5.205081 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.291260 3.941640 -6.418999 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.014709 4.312278 -3.886205 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.452006 -14.926125 -0.119143 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.607859 -15.381133 1.304947 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.576503 -13.298636 0.275628 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -12.040042 -5.060496 -4.393551 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -13.460880 -4.005843 -3.730234 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.566007 -3.949163 -4.797563 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -15.785831 -15.933870 14.097999 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -16.228702 -17.512755 15.037174 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -16.340615 -14.429501 15.098076 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 17.654619 -0.968265 5.098738 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 17.495289 -2.845100 5.250944 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -18.221376 -0.364245 6.202529 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 10.965818 0.666355 0.917645 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 12.419068 0.563605 2.121210 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.355401 0.319575 1.843583 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.715973 6.775159 11.756937 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.330447 6.197839 10.962432 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.040651 8.260429 10.803532 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.389668 6.503453 17.302992 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.357296 4.913004 17.627390 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.761370 6.085171 16.440001 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 14.074195 9.590354 17.793903 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 13.736022 10.287539 -17.768456 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 14.920973 10.907898 16.736495 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.192021 -16.782484 -9.935394 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.005122 -15.715435 -8.923595 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.638309 -18.333556 -8.952504 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.252735 15.251265 15.420343 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.606814 16.172550 15.305293 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.532919 16.109881 14.327195 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.265682 -18.242127 11.589080 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.356247 -18.546553 10.076116 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.880748 17.989021 13.031381 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -11.173270 -12.749859 -14.968158 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -12.441643 -13.616554 -16.068674 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.920574 -13.753769 -13.387217 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.204626 -2.964799 -14.143139 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.827660 -3.791509 -15.138921 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.443443 -1.875336 -12.799735 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.962788 16.320230 4.186187 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.089766 15.285569 2.867712 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -10.216385 15.244029 5.103438 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 12.624805 15.925673 9.697577 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 12.988692 15.096372 11.356164 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 14.251834 16.358070 8.839164 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.810153 11.905925 -8.534901 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.425656 10.546117 -7.375960 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.835337 11.892372 -10.122314 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.952945 0.258437 1.972961 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.657663 1.547659 0.784541 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.787843 -0.894645 1.032747 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.998491 18.479568 -16.717885 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.303334 -17.322496 -15.776603 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.576141 17.486717 -17.467710 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -15.708392 5.605532 -7.957198 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -17.220409 6.202444 -6.993578 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -15.078465 3.990986 -7.203870 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.372496 5.283279 1.815539 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.089404 3.491936 1.284496 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.211323 5.697315 1.680050 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.789614 -1.571574 -5.814821 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.128769 -2.869124 -4.483506 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.190144 -0.652254 -5.405416 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -16.286979 7.743474 17.084335 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -15.752262 9.525824 17.413537 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -17.258918 7.666235 15.465562 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.311237 -1.230805 10.849415 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.884618 -3.029310 10.761762 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.173546 -0.364307 12.290478 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.538992 18.544274 1.285643 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.216374 16.941296 0.548975 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.457056 18.142013 2.781860 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.373543 7.513268 1.698055 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.742488 8.418994 0.164270 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.915421 8.386134 2.355156 H 0.000000 0.000000 99.999999 99.999999 99.999999 +energy 99.999999 +charge 0.0 +end diff --git a/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/input.nn b/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/input.nn new file mode 100755 index 0000000000..cd52fbbbda --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/input.nn @@ -0,0 +1,175 @@ +## ############################################################# +### This is the input file for RuNNer +### ############################################################# +### General remarks: +### - commands can be switched off by using the # character at the BEGINNING of the line +### - the input file can be structured by blank lines and comment lines +### - the order of the keywords is arbitrary +### - if keywords are missing, default values will be used and written to runner.out +### - if mandatory keywords or keyword options are missing, RuNNer will stop with an error message + +### THIS INPUT.NN IS AN EXAMPLE, IT IS NOT A REALISTIC CASE +### It contains only a subset of all keywords + +######################################################################################################################## +### general keywords +######################################################################################################################## +use_electrostatics +use_short_nn +nnp_gen 4 # nnp_type_gen --> nnp_gen +runner_mode 3 +parallel_mode 1 +number_of_elements 2 +elements H O +random_seed 10 +random_number_type 5 +remove_atom_energies +atom_energy H -0.458907306351869 +atom_energy O -74.94518524 +initial_hardness H 10.0 ## fixed_atomhardness--> initial_hardness +initial_hardness O 10.0 +fixed_gausswidth H 0.585815056466 +fixed_gausswidth O 1.379499971678 +energy_threshold 100.0d0 +bond_threshold 0.4d0 +ewald_prec 1.0e-6 # for optimal combination of ewald parameters +screen_electrostatics 4.8 8.0 +######################################################################################################################## +### NN structure of the electrostatic-range NN +######################################################################################################################## +global_hidden_layers_electrostatic 2 +global_nodes_electrostatic 15 15 +global_activation_electrostatic t t l +global_hidden_layers_short 2 +global_nodes_short 15 15 +global_activation_short t t l +## element_hidden_layers_electrostatic needs to take care !!! should check the output +######################################################################################################################## +### symmetry function generation ( mode 1): +######################################################################################################################## +test_fraction 0.1 + +######################################################################################################################## +### symmetry function definitions (all modes): +######################################################################################################################## +cutoff_type 2 + + +# radial H H +symfunction H 2 H 0.001 0.0 8.00 +symfunction H 2 H 0.01 0.0 8.00 +symfunction H 2 H 0.03 0.0 8.00 +symfunction H 2 H 0.06 0.0 8.00 +symfunction H 2 H 0.15 1.9 8.00 +symfunction H 2 H 0.30 1.9 8.00 +symfunction H 2 H 0.60 1.9 8.00 +symfunction H 2 H 1.50 1.9 8.00 + +# radial H O / O H +symfunction H 2 O 0.001 0.0 8.00 +symfunction H 2 O 0.01 0.0 8.00 +symfunction H 2 O 0.03 0.0 8.00 +symfunction H 2 O 0.06 0.0 8.00 +symfunction H 2 O 0.15 0.9 8.00 +symfunction H 2 O 0.30 0.9 8.00 +symfunction H 2 O 0.60 0.9 8.00 +symfunction H 2 O 1.50 0.9 8.00 + +symfunction O 2 H 0.001 0.0 8.00 +symfunction O 2 H 0.01 0.0 8.00 +symfunction O 2 H 0.03 0.0 8.00 +symfunction O 2 H 0.06 0.0 8.00 +symfunction O 2 H 0.15 0.9 8.00 +symfunction O 2 H 0.30 0.9 8.00 +symfunction O 2 H 0.60 0.9 8.00 +symfunction O 2 H 1.50 0.9 8.00 + +# radial O O +symfunction O 2 O 0.001 0.0 8.00 +symfunction O 2 O 0.01 0.0 8.00 +symfunction O 2 O 0.03 0.0 8.00 +symfunction O 2 O 0.06 0.0 8.00 +symfunction O 2 O 0.15 4.0 8.00 +symfunction O 2 O 0.30 4.0 8.00 +symfunction O 2 O 0.60 4.0 8.00 +symfunction O 2 O 1.50 4.0 8.00 + +# angular +symfunction H 3 O H 0.2 1.0 1.0 8.00000 + +symfunction O 3 H H 0.07 1.0 1.0 8.00000 +symfunction H 3 O H 0.07 1.0 1.0 8.00000 +symfunction O 3 H H 0.07 -1.0 1.0 8.00000 +symfunction H 3 O H 0.07 -1.0 1.0 8.00000 + +symfunction O 3 H H 0.03 1.0 1.0 8.00000 +symfunction H 3 O H 0.03 1.0 1.0 8.00000 +symfunction O 3 H H 0.03 -1.0 1.0 8.00000 +symfunction H 3 O H 0.03 -1.0 1.0 8.00000 + +symfunction O 3 H H 0.01 1.0 4.0 8.00000 +symfunction H 3 O H 0.01 1.0 4.0 8.00000 +symfunction O 3 H H 0.01 -1.0 4.0 8.00000 +symfunction H 3 O H 0.01 -1.0 4.0 8.00000 + +symfunction O 3 O H 0.03 1.0 1.0 8.00000 +symfunction O 3 O H 0.03 -1.0 1.0 8.00000 +symfunction O 3 O H 0.001 1.0 4.0 8.00000 +symfunction O 3 O H 0.001 -1.0 4.0 8.00000 + +symfunction H 3 O O 0.03 1.0 1.0 8.00000 +symfunction H 3 O O 0.03 -1.0 1.0 8.00000 +symfunction H 3 O O 0.001 1.0 4.0 8.00000 +symfunction H 3 O O 0.001 -1.0 4.0 8.00000 + +#symfunction O 3 O O 0.03 1.0 1.0 8.00000 +#symfunction O 3 O O 0.03 -1.0 1.0 8.00000 +#symfunction O 3 O O 0.001 1.0 4.0 8.00000 +#symfunction O 3 O O 0.001 -1.0 4.0 8.00000 + +######################################################################################################################## +### fitting (mode 2):general inputs for electrostatic range AND electrostatic part: +######################################################################################################################## +epochs 30 +points_in_memory 500 +mix_all_points +scale_symmetry_functions +center_symmetry_functions +fitting_unit eV +######################################################################################################################## +### fitting options ( mode 2): electrostatic range part only: +######################################################################################################################## +optmode_short_energy 1 +optmode_short_force 1 +short_energy_error_threshold 0.8 +short_force_error_threshold 0.8 +kalman_lambda_charge 0.98000 +kalman_nue_charge 0.99870 +kalman_lambda_short 0.98000 +kalman_nue_short 0.99870 +#use_old_weights_electrostatic +#force_update_scaling -1.0d0 +#electrostatic_energy_group 1 +#electrostatic_energy_fraction 1.00 +#electrostatic_force_group 1 + +#short_force_fraction 0.025 +#use_short_forces +weights_min -1.0 +weights_max 1.0 +#precondition_weights +#repeated_energy_update +#nguyen_widrow_weights_short +regularize_fit_param 0.00001 ## 4G cases L2 regularization +######################################################################################################################## +### output options for mode 2 (fitting): +######################################################################################################################## +#write_trainpoints +#write_trainforces +write_traincharges +######################################################################################################################## +### output options for mode 3 (prediction): +######################################################################################################################## +calculate_forces +#calculate_stress + diff --git a/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/nnatoms.out b/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/nnatoms.out new file mode 100644 index 0000000000..8b7ca3c31f --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/nnatoms.out @@ -0,0 +1,208 @@ +################################################################################ +# Energy contributions calculated from NNP. +################################################################################ +# Col Name Description +################################################################################ +# 1 conf Configuration index (starting with 1). +# 2 index Atom index (starting with 1). +# 3 Z Nuclear charge of atom. +# 4 Qref Reference atomic charge. +# 5 Qnnp NNP atomic charge. +# 6 Eref_atom Reference atomic energy contribution. +# 7 Ennp_atom Atomic energy contribution (physical units, no mean or offset energy added). +############################################################################################################################# +# 1 2 3 4 5 6 7 +# conf index Z Qref Qnnp Eref_atom Ennp_atom +############################################################################################################################# + 1 1 8 0.0000000000000000E+00 -1.9874341297626835E-01 0.0000000000000000E+00 -2.0098355721327072E+00 + 1 2 1 0.0000000000000000E+00 1.0205045036816054E-01 0.0000000000000000E+00 3.6632642393434223E-02 + 1 3 1 0.0000000000000000E+00 1.1418086437025522E-01 0.0000000000000000E+00 2.0709666663725024E-01 + 1 4 8 0.0000000000000000E+00 -2.0905925808043530E-01 0.0000000000000000E+00 -2.6555292808151720E+00 + 1 5 1 0.0000000000000000E+00 1.2961188362079337E-01 0.0000000000000000E+00 1.6673589817328429E+00 + 1 6 1 0.0000000000000000E+00 1.5517599121637010E-01 0.0000000000000000E+00 2.1719572448648385E+00 + 1 7 8 0.0000000000000000E+00 -2.4478628432640545E-01 0.0000000000000000E+00 -2.5983656982891863E+00 + 1 8 1 0.0000000000000000E+00 1.2672630386508874E-01 0.0000000000000000E+00 1.0984123812598265E+00 + 1 9 1 0.0000000000000000E+00 1.0669735766844296E-01 0.0000000000000000E+00 -3.9038250638825178E-01 + 1 10 8 0.0000000000000000E+00 -3.0896231703263838E-01 0.0000000000000000E+00 -2.5794511238932740E+00 + 1 11 1 0.0000000000000000E+00 9.3515281654655058E-02 0.0000000000000000E+00 8.7843363576108535E-01 + 1 12 1 0.0000000000000000E+00 1.4495869942905723E-01 0.0000000000000000E+00 1.7387301949452194E+00 + 1 13 8 0.0000000000000000E+00 -2.7135039128736105E-01 0.0000000000000000E+00 -3.3208783027044624E+00 + 1 14 1 0.0000000000000000E+00 1.1792571054148257E-01 0.0000000000000000E+00 7.9337449742267507E-01 + 1 15 1 0.0000000000000000E+00 1.1043550410706141E-01 0.0000000000000000E+00 2.1668379430985407E-01 + 1 16 8 0.0000000000000000E+00 -2.5776971234720708E-01 0.0000000000000000E+00 -3.1227968631347709E+00 + 1 17 1 0.0000000000000000E+00 1.1819639767028886E-01 0.0000000000000000E+00 1.7284569399424810E+00 + 1 18 1 0.0000000000000000E+00 1.2571521858511708E-01 0.0000000000000000E+00 1.5373967721556538E+00 + 1 19 8 0.0000000000000000E+00 -2.7318599428374024E-01 0.0000000000000000E+00 -2.7859691956849302E+00 + 1 20 1 0.0000000000000000E+00 1.3513036050656788E-01 0.0000000000000000E+00 1.8179428754096523E+00 + 1 21 1 0.0000000000000000E+00 1.4211510244730033E-01 0.0000000000000000E+00 1.4175452061770819E+00 + 1 22 8 0.0000000000000000E+00 -2.3854053046989063E-01 0.0000000000000000E+00 -2.4276950312124548E+00 + 1 23 1 0.0000000000000000E+00 1.1786122165756104E-01 0.0000000000000000E+00 9.6447405371947559E-01 + 1 24 1 0.0000000000000000E+00 1.3503949816705221E-01 0.0000000000000000E+00 1.4882399885949984E+00 + 1 25 8 0.0000000000000000E+00 -2.2929871601820662E-01 0.0000000000000000E+00 -2.7699003566170317E+00 + 1 26 1 0.0000000000000000E+00 1.4399081399080449E-01 0.0000000000000000E+00 1.9167886925949280E+00 + 1 27 1 0.0000000000000000E+00 1.2754420384826343E-01 0.0000000000000000E+00 1.9778301002925938E+00 + 1 28 8 0.0000000000000000E+00 -2.5827169762925423E-01 0.0000000000000000E+00 -2.7876286778650212E+00 + 1 29 1 0.0000000000000000E+00 9.2100118587535182E-02 0.0000000000000000E+00 2.1248862764406229E-01 + 1 30 1 0.0000000000000000E+00 1.5698335252765414E-01 0.0000000000000000E+00 1.9120108330965013E+00 + 1 31 8 0.0000000000000000E+00 -2.7451154172824765E-01 0.0000000000000000E+00 -3.1655663944577559E+00 + 1 32 1 0.0000000000000000E+00 1.3420398565712585E-01 0.0000000000000000E+00 1.6394630602790770E+00 + 1 33 1 0.0000000000000000E+00 1.2781280184925675E-01 0.0000000000000000E+00 1.1978145437990981E+00 + 1 34 8 0.0000000000000000E+00 -2.4734121046838106E-01 0.0000000000000000E+00 -3.6051163064637577E+00 + 1 35 1 0.0000000000000000E+00 1.1321321622549786E-01 0.0000000000000000E+00 8.4052394319117685E-01 + 1 36 1 0.0000000000000000E+00 1.1084388717919109E-01 0.0000000000000000E+00 1.1033928828118946E+00 + 1 37 8 0.0000000000000000E+00 -2.5804822374921327E-01 0.0000000000000000E+00 -2.9808171868430509E+00 + 1 38 1 0.0000000000000000E+00 1.5308387541147536E-01 0.0000000000000000E+00 1.6798904103756382E+00 + 1 39 1 0.0000000000000000E+00 1.3418819006838784E-01 0.0000000000000000E+00 1.4820028733127095E+00 + 1 40 8 0.0000000000000000E+00 -3.0107360298961161E-01 0.0000000000000000E+00 -3.4457248107822376E+00 + 1 41 1 0.0000000000000000E+00 1.1674030296558199E-01 0.0000000000000000E+00 1.0511197213133525E+00 + 1 42 1 0.0000000000000000E+00 8.7609738239618262E-02 0.0000000000000000E+00 -1.3463027426290930E-01 + 1 43 8 0.0000000000000000E+00 -2.5807932248376386E-01 0.0000000000000000E+00 -3.7829142557356685E+00 + 1 44 1 0.0000000000000000E+00 1.3627532911577195E-01 0.0000000000000000E+00 1.5516995411703063E+00 + 1 45 1 0.0000000000000000E+00 1.3235770295007387E-01 0.0000000000000000E+00 1.2602608151640369E+00 + 1 46 8 0.0000000000000000E+00 -2.1871968705577052E-01 0.0000000000000000E+00 -3.0611722742530829E+00 + 1 47 1 0.0000000000000000E+00 1.1167108980551614E-01 0.0000000000000000E+00 3.6031698822451591E-01 + 1 48 1 0.0000000000000000E+00 1.4200007464810463E-01 0.0000000000000000E+00 1.5926326835510682E+00 + 1 49 8 0.0000000000000000E+00 -2.4834368168276114E-01 0.0000000000000000E+00 -3.1842470533314038E+00 + 1 50 1 0.0000000000000000E+00 1.1650251452371306E-01 0.0000000000000000E+00 9.4672142935588455E-01 + 1 51 1 0.0000000000000000E+00 1.3920438121850134E-01 0.0000000000000000E+00 1.7786818387322390E+00 + 1 52 8 0.0000000000000000E+00 -2.8785994610102039E-01 0.0000000000000000E+00 -2.9619559693089808E+00 + 1 53 1 0.0000000000000000E+00 1.3830476492788940E-01 0.0000000000000000E+00 1.6816350193953098E+00 + 1 54 1 0.0000000000000000E+00 1.1253901813779912E-01 0.0000000000000000E+00 7.2112141776808836E-01 + 1 55 8 0.0000000000000000E+00 -2.7417552438966664E-01 0.0000000000000000E+00 -3.3260898444382980E+00 + 1 56 1 0.0000000000000000E+00 1.1216530036209890E-01 0.0000000000000000E+00 1.5437144874164521E+00 + 1 57 1 0.0000000000000000E+00 1.2444101657332678E-01 0.0000000000000000E+00 1.5375960318890638E+00 + 1 58 8 0.0000000000000000E+00 -2.8479635498246414E-01 0.0000000000000000E+00 -2.8054500887183562E+00 + 1 59 1 0.0000000000000000E+00 1.3482563065556610E-01 0.0000000000000000E+00 1.4875113626147631E+00 + 1 60 1 0.0000000000000000E+00 1.3978257444962791E-01 0.0000000000000000E+00 1.4681705646505070E+00 + 1 61 8 0.0000000000000000E+00 -2.8869032077085899E-01 0.0000000000000000E+00 -3.3932131063800273E+00 + 1 62 1 0.0000000000000000E+00 1.2819724763207216E-01 0.0000000000000000E+00 1.4327949402242803E+00 + 1 63 1 0.0000000000000000E+00 9.8436458277742153E-02 0.0000000000000000E+00 1.0533291490973964E+00 + 1 64 8 0.0000000000000000E+00 -2.3603619129925638E-01 0.0000000000000000E+00 -3.6502249064125212E+00 + 1 65 1 0.0000000000000000E+00 1.3419424397920474E-01 0.0000000000000000E+00 1.6881258380538680E+00 + 1 66 1 0.0000000000000000E+00 1.2985889494830793E-01 0.0000000000000000E+00 1.3986968196871641E+00 + 1 67 8 0.0000000000000000E+00 -2.3248995576798326E-01 0.0000000000000000E+00 -2.6953733796685833E+00 + 1 68 1 0.0000000000000000E+00 1.4494893832936714E-01 0.0000000000000000E+00 1.6715158755244817E+00 + 1 69 1 0.0000000000000000E+00 9.8128716871812960E-02 0.0000000000000000E+00 6.1407717822734920E-01 + 1 70 8 0.0000000000000000E+00 -2.5519625889076897E-01 0.0000000000000000E+00 -2.9464264101406168E+00 + 1 71 1 0.0000000000000000E+00 1.0511765816469665E-01 0.0000000000000000E+00 2.8639454613113652E-01 + 1 72 1 0.0000000000000000E+00 1.5896705693467980E-01 0.0000000000000000E+00 1.8406774429371051E+00 + 1 73 8 0.0000000000000000E+00 -2.3443705005970361E-01 0.0000000000000000E+00 -2.8833897857210267E+00 + 1 74 1 0.0000000000000000E+00 1.1572560427073857E-01 0.0000000000000000E+00 -9.9039845213413136E-02 + 1 75 1 0.0000000000000000E+00 1.3848523161387685E-01 0.0000000000000000E+00 1.5528762666676901E+00 + 1 76 8 0.0000000000000000E+00 -2.5424782466788304E-01 0.0000000000000000E+00 -3.6905966583707106E+00 + 1 77 1 0.0000000000000000E+00 1.2549837830705887E-01 0.0000000000000000E+00 1.4314094878654025E+00 + 1 78 1 0.0000000000000000E+00 1.1758712345901499E-01 0.0000000000000000E+00 1.4830903483116997E+00 + 1 79 8 0.0000000000000000E+00 -2.2395337286165401E-01 0.0000000000000000E+00 -2.9852562831465321E+00 + 1 80 1 0.0000000000000000E+00 1.0991927301778673E-01 0.0000000000000000E+00 3.6217157645898601E-01 + 1 81 1 0.0000000000000000E+00 1.2648102145073989E-01 0.0000000000000000E+00 1.6423185316772586E+00 + 1 82 8 0.0000000000000000E+00 -2.6268393781891664E-01 0.0000000000000000E+00 -3.4241390357108057E+00 + 1 83 1 0.0000000000000000E+00 1.3893521176377327E-01 0.0000000000000000E+00 1.8112819627988928E+00 + 1 84 1 0.0000000000000000E+00 1.3001941994434618E-01 0.0000000000000000E+00 1.2067302561165085E+00 + 1 85 8 0.0000000000000000E+00 -2.4361262649228435E-01 0.0000000000000000E+00 -2.5062564425579970E+00 + 1 86 1 0.0000000000000000E+00 9.8488261660876500E-02 0.0000000000000000E+00 -1.9594070321428303E-01 + 1 87 1 0.0000000000000000E+00 1.1284984836289749E-01 0.0000000000000000E+00 8.1241865086093590E-01 + 1 88 8 0.0000000000000000E+00 -2.4043251040432628E-01 0.0000000000000000E+00 -2.9278426555140542E+00 + 1 89 1 0.0000000000000000E+00 1.2622166504663651E-01 0.0000000000000000E+00 1.0488867311287193E+00 + 1 90 1 0.0000000000000000E+00 1.2711793761261586E-01 0.0000000000000000E+00 9.8864978542262849E-01 + 1 91 8 0.0000000000000000E+00 -2.3967415173359627E-01 0.0000000000000000E+00 -2.7306013130315825E+00 + 1 92 1 0.0000000000000000E+00 1.2090233950103633E-01 0.0000000000000000E+00 7.2875155670835801E-01 + 1 93 1 0.0000000000000000E+00 1.1437655353661115E-01 0.0000000000000000E+00 1.1091622491736368E+00 + 1 94 8 0.0000000000000000E+00 -2.5218246845394393E-01 0.0000000000000000E+00 -3.3157067285550861E+00 + 1 95 1 0.0000000000000000E+00 1.2162368928209667E-01 0.0000000000000000E+00 4.2509516486354781E-01 + 1 96 1 0.0000000000000000E+00 1.2942426958349951E-01 0.0000000000000000E+00 1.1854532598087995E+00 + 1 97 8 0.0000000000000000E+00 -2.5559286687030935E-01 0.0000000000000000E+00 -2.9715432054183890E+00 + 1 98 1 0.0000000000000000E+00 1.4762780825465610E-01 0.0000000000000000E+00 1.6295578497392251E+00 + 1 99 1 0.0000000000000000E+00 9.5204925679002780E-02 0.0000000000000000E+00 3.9927076818835239E-01 + 1 100 8 0.0000000000000000E+00 -2.3256995421732268E-01 0.0000000000000000E+00 -2.5163992446393273E+00 + 1 101 1 0.0000000000000000E+00 1.2538679088983290E-01 0.0000000000000000E+00 1.1760609993929285E+00 + 1 102 1 0.0000000000000000E+00 1.2605932696658653E-01 0.0000000000000000E+00 1.5126974766953245E+00 + 1 103 8 0.0000000000000000E+00 -2.3157589502836645E-01 0.0000000000000000E+00 -2.8468501302567661E+00 + 1 104 1 0.0000000000000000E+00 1.5560523830017375E-01 0.0000000000000000E+00 1.7592427829975077E+00 + 1 105 1 0.0000000000000000E+00 1.0798341299267321E-01 0.0000000000000000E+00 1.2150416322203739E+00 + 1 106 8 0.0000000000000000E+00 -2.7366249744244825E-01 0.0000000000000000E+00 -3.4147388792479965E+00 + 1 107 1 0.0000000000000000E+00 1.2511446835948925E-01 0.0000000000000000E+00 1.0742083118372985E+00 + 1 108 1 0.0000000000000000E+00 1.2010337960481900E-01 0.0000000000000000E+00 1.2609800095210948E+00 + 1 109 8 0.0000000000000000E+00 -2.1018091476577558E-01 0.0000000000000000E+00 -2.6514778176060512E+00 + 1 110 1 0.0000000000000000E+00 1.5010625159376631E-01 0.0000000000000000E+00 1.7763566822892614E+00 + 1 111 1 0.0000000000000000E+00 1.3708402330659553E-01 0.0000000000000000E+00 1.9602496502198370E+00 + 1 112 8 0.0000000000000000E+00 -2.2814382778180947E-01 0.0000000000000000E+00 -2.5002557773045222E+00 + 1 113 1 0.0000000000000000E+00 1.2679072773895148E-01 0.0000000000000000E+00 7.2652276072252631E-01 + 1 114 1 0.0000000000000000E+00 1.0522972642124540E-01 0.0000000000000000E+00 7.7973243087203525E-01 + 1 115 8 0.0000000000000000E+00 -2.7049985739387139E-01 0.0000000000000000E+00 -2.9225050648769573E+00 + 1 116 1 0.0000000000000000E+00 1.3247567180691519E-01 0.0000000000000000E+00 1.3521177882560602E+00 + 1 117 1 0.0000000000000000E+00 1.3273316360187815E-01 0.0000000000000000E+00 1.3727885898548748E+00 + 1 118 8 0.0000000000000000E+00 -2.7795466173864908E-01 0.0000000000000000E+00 -3.2631402767758071E+00 + 1 119 1 0.0000000000000000E+00 1.0559296550952658E-01 0.0000000000000000E+00 7.0055410800780094E-01 + 1 120 1 0.0000000000000000E+00 1.2856880676263119E-01 0.0000000000000000E+00 1.2380823856305156E+00 + 1 121 8 0.0000000000000000E+00 -2.4768096383772861E-01 0.0000000000000000E+00 -2.7799070688216188E+00 + 1 122 1 0.0000000000000000E+00 1.3199439991394440E-01 0.0000000000000000E+00 1.7184606096714734E+00 + 1 123 1 0.0000000000000000E+00 1.3608340062904456E-01 0.0000000000000000E+00 1.3460028909898900E+00 + 1 124 8 0.0000000000000000E+00 -2.9070984208071843E-01 0.0000000000000000E+00 -2.5871563880488413E+00 + 1 125 1 0.0000000000000000E+00 1.4483762624176316E-01 0.0000000000000000E+00 1.4427815754735458E+00 + 1 126 1 0.0000000000000000E+00 1.2408239315360398E-01 0.0000000000000000E+00 1.1718658345988766E+00 + 1 127 8 0.0000000000000000E+00 -2.2245118604458969E-01 0.0000000000000000E+00 -2.4967632414902652E+00 + 1 128 1 0.0000000000000000E+00 1.1627321691483057E-01 0.0000000000000000E+00 8.4197420900672293E-01 + 1 129 1 0.0000000000000000E+00 1.4938887969370424E-01 0.0000000000000000E+00 1.7029436857905584E+00 + 1 130 8 0.0000000000000000E+00 -2.1577692318075814E-01 0.0000000000000000E+00 -2.1543310272675473E+00 + 1 131 1 0.0000000000000000E+00 1.0070630622540534E-01 0.0000000000000000E+00 5.3705237722229437E-01 + 1 132 1 0.0000000000000000E+00 1.1547752275410254E-01 0.0000000000000000E+00 4.1982540326436790E-01 + 1 133 8 0.0000000000000000E+00 -2.9816190566777473E-01 0.0000000000000000E+00 -3.0456163354891079E+00 + 1 134 1 0.0000000000000000E+00 1.0409228208409196E-01 0.0000000000000000E+00 6.5886638338970005E-01 + 1 135 1 0.0000000000000000E+00 1.2702180029349444E-01 0.0000000000000000E+00 1.3914705989633092E+00 + 1 136 8 0.0000000000000000E+00 -2.2793170014146530E-01 0.0000000000000000E+00 -3.3970700559164055E+00 + 1 137 1 0.0000000000000000E+00 1.5606743773945039E-01 0.0000000000000000E+00 1.8804633270708040E+00 + 1 138 1 0.0000000000000000E+00 1.3626711775381736E-01 0.0000000000000000E+00 1.7136129084579228E+00 + 1 139 8 0.0000000000000000E+00 -2.8964092992391560E-01 0.0000000000000000E+00 -2.5271665669024364E+00 + 1 140 1 0.0000000000000000E+00 1.3902122446707824E-01 0.0000000000000000E+00 1.4109680995952765E+00 + 1 141 1 0.0000000000000000E+00 1.3341572481117475E-01 0.0000000000000000E+00 1.3775145526420336E+00 + 1 142 8 0.0000000000000000E+00 -2.4093401365446199E-01 0.0000000000000000E+00 -2.8648932920244143E+00 + 1 143 1 0.0000000000000000E+00 1.0724735448978509E-01 0.0000000000000000E+00 -4.4838269518542284E-01 + 1 144 1 0.0000000000000000E+00 1.2229616588497454E-01 0.0000000000000000E+00 7.9862824629933682E-01 + 1 145 8 0.0000000000000000E+00 -2.4457715372652397E-01 0.0000000000000000E+00 -3.4168751532722630E+00 + 1 146 1 0.0000000000000000E+00 1.3963783450437964E-01 0.0000000000000000E+00 1.7014057841166115E+00 + 1 147 1 0.0000000000000000E+00 1.2880196939275959E-01 0.0000000000000000E+00 1.2143460924361520E+00 + 1 148 8 0.0000000000000000E+00 -2.3792466791776543E-01 0.0000000000000000E+00 -2.9022244422856538E+00 + 1 149 1 0.0000000000000000E+00 1.5265221658717396E-01 0.0000000000000000E+00 1.5469255119937499E+00 + 1 150 1 0.0000000000000000E+00 1.3378721792383627E-01 0.0000000000000000E+00 1.3770388048208988E+00 + 1 151 8 0.0000000000000000E+00 -2.4786840956106027E-01 0.0000000000000000E+00 -3.3634847809575770E+00 + 1 152 1 0.0000000000000000E+00 1.2527832675558928E-01 0.0000000000000000E+00 9.5096270793486548E-01 + 1 153 1 0.0000000000000000E+00 1.2099635729927644E-01 0.0000000000000000E+00 1.5230473846924049E+00 + 1 154 8 0.0000000000000000E+00 -2.5274330917426630E-01 0.0000000000000000E+00 -3.3149490509640831E+00 + 1 155 1 0.0000000000000000E+00 1.2760484067601691E-01 0.0000000000000000E+00 1.4461056874164822E+00 + 1 156 1 0.0000000000000000E+00 1.2027941829726087E-01 0.0000000000000000E+00 1.0651780040420520E+00 + 1 157 8 0.0000000000000000E+00 -2.3036759100722409E-01 0.0000000000000000E+00 -3.0180340056360313E+00 + 1 158 1 0.0000000000000000E+00 1.2199849429962281E-01 0.0000000000000000E+00 1.1402631447966927E+00 + 1 159 1 0.0000000000000000E+00 1.3425781828860908E-01 0.0000000000000000E+00 1.6726309585752670E+00 + 1 160 8 0.0000000000000000E+00 -2.6972642424788518E-01 0.0000000000000000E+00 -3.7150296128213802E+00 + 1 161 1 0.0000000000000000E+00 1.0091541797272699E-01 0.0000000000000000E+00 3.4744971867178442E-01 + 1 162 1 0.0000000000000000E+00 1.1625538583570881E-01 0.0000000000000000E+00 1.6483832674319667E+00 + 1 163 8 0.0000000000000000E+00 -2.6637751201821253E-01 0.0000000000000000E+00 -3.4109218099280816E+00 + 1 164 1 0.0000000000000000E+00 1.2538391425650941E-01 0.0000000000000000E+00 1.1612237218882764E+00 + 1 165 1 0.0000000000000000E+00 1.1706453061018406E-01 0.0000000000000000E+00 6.7124649063398034E-01 + 1 166 8 0.0000000000000000E+00 -2.0513578458461121E-01 0.0000000000000000E+00 -2.5507192659628530E+00 + 1 167 1 0.0000000000000000E+00 1.0554466439108551E-01 0.0000000000000000E+00 1.8047442087423111E+00 + 1 168 1 0.0000000000000000E+00 1.0948425100720645E-01 0.0000000000000000E+00 1.2607775688942451E+00 + 1 169 8 0.0000000000000000E+00 -2.1066408425156882E-01 0.0000000000000000E+00 -3.1569076248212093E+00 + 1 170 1 0.0000000000000000E+00 1.3534756322807795E-01 0.0000000000000000E+00 1.4525802932168062E+00 + 1 171 1 0.0000000000000000E+00 1.3570296065040147E-01 0.0000000000000000E+00 1.1922949291377187E+00 + 1 172 8 0.0000000000000000E+00 -2.2063975304459493E-01 0.0000000000000000E+00 -2.2264471928788705E+00 + 1 173 1 0.0000000000000000E+00 1.2048002346872015E-01 0.0000000000000000E+00 4.8699958823309664E-01 + 1 174 1 0.0000000000000000E+00 1.3644849507280035E-01 0.0000000000000000E+00 2.1731321505294385E+00 + 1 175 8 0.0000000000000000E+00 -2.3579903431638635E-01 0.0000000000000000E+00 -2.2043088816884393E+00 + 1 176 1 0.0000000000000000E+00 8.0670467872029791E-02 0.0000000000000000E+00 2.1605471054989445E-02 + 1 177 1 0.0000000000000000E+00 1.1752124548335764E-01 0.0000000000000000E+00 1.0567572933455565E+00 + 1 178 8 0.0000000000000000E+00 -2.5888822766935493E-01 0.0000000000000000E+00 -3.1287093964661699E+00 + 1 179 1 0.0000000000000000E+00 1.2925466376075828E-01 0.0000000000000000E+00 1.0261859180260773E+00 + 1 180 1 0.0000000000000000E+00 1.2654987484161839E-01 0.0000000000000000E+00 1.3949417664457484E+00 + 1 181 8 0.0000000000000000E+00 -2.2305792933699489E-01 0.0000000000000000E+00 -2.3685568637566079E+00 + 1 182 1 0.0000000000000000E+00 1.1304693492031942E-01 0.0000000000000000E+00 1.3260777702304780E+00 + 1 183 1 0.0000000000000000E+00 1.0770319273394233E-01 0.0000000000000000E+00 8.4834971485169186E-01 + 1 184 8 0.0000000000000000E+00 -2.1017673830372843E-01 0.0000000000000000E+00 -1.8535734906407879E+00 + 1 185 1 0.0000000000000000E+00 1.2517733116590243E-01 0.0000000000000000E+00 1.2606853406407452E+00 + 1 186 1 0.0000000000000000E+00 1.0729242542391047E-01 0.0000000000000000E+00 2.5642013575655753E-01 + 1 187 8 0.0000000000000000E+00 -2.4269829703701765E-01 0.0000000000000000E+00 -2.7787436668893788E+00 + 1 188 1 0.0000000000000000E+00 1.0149522156078045E-01 0.0000000000000000E+00 8.7964564520553656E-01 + 1 189 1 0.0000000000000000E+00 1.1597989782684337E-01 0.0000000000000000E+00 6.5453688812362754E-01 + 1 190 8 0.0000000000000000E+00 -2.3569119983233042E-01 0.0000000000000000E+00 -2.5601733421319905E+00 + 1 191 1 0.0000000000000000E+00 1.2503935896984247E-01 0.0000000000000000E+00 1.6055132055618497E+00 + 1 192 1 0.0000000000000000E+00 1.2354150584159108E-01 0.0000000000000000E+00 7.6031133389155414E-01 diff --git a/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/nnforces.out b/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/nnforces.out new file mode 100644 index 0000000000..1c11c16481 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/nnforces.out @@ -0,0 +1,209 @@ +################################################################################ +# Atomic force comparison (ordered by atom index). +################################################################################ +# Col Name Description +################################################################################ +# 1 conf Configuration index (starting with 1). +# 2 index Atom index (starting with 1). +# 3 fxRef Reference force in x direction. +# 4 fyRef Reference force in y direction. +# 5 fzRef Reference force in z direction. +# 6 fx Force in x direction. +# 7 fy Force in y direction. +# 8 fz Force in z direction. +########################################################################################################################################################################### +# 1 2 3 4 5 6 7 8 +# conf index fxRef fyRef fzRef fx fy fz +########################################################################################################################################################################### + 1 1 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -6.8143641576833960E-02 1.5785749325139879E+00 6.4527144402993675E-01 + 1 2 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -7.0331104616991302E-01 -2.0069761595936155E+00 -1.2539887858340659E+00 + 1 3 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 9.8941775825809930E-01 -1.7147896607753057E+00 -3.9271208251647813E+00 + 1 4 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.2143715372853221E+00 7.9060508479696567E-01 -9.7151741241838219E-01 + 1 5 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.5848502063210963E+00 -2.2342466561854755E+00 4.9505756646111559E-01 + 1 6 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.6399205295247483E+00 1.7092292949374568E+00 -1.1145139750549591E+00 + 1 7 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 9.4312353115325165E-01 1.1934723173587229E+00 1.0266499715594504E+00 + 1 8 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -9.8519726711183986E-01 -2.7114836880870441E+00 7.9172352843343918E-01 + 1 9 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 4.5613557497830698E-01 -1.8178420080799025E+00 4.8653017898198625E-01 + 1 10 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.3169645037320432E+00 2.9620186146492808E+00 -3.0413313797536001E+00 + 1 11 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.4737804606221132E+00 -2.8526489853694406E+00 3.6219059577540298E+00 + 1 12 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.2137627455635456E+00 -1.0313638069326565E+00 6.3146564773024083E-01 + 1 13 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 4.1256503826314649E-02 -4.9205457432406124E-01 -2.3894786839343393E-01 + 1 14 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.7422690964322848E-01 -5.1361089675442770E-02 -4.9084847995844855E-01 + 1 15 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.7934045060712847E-01 1.0878304810562527E+00 4.1122335890385969E-01 + 1 16 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.3737180913463209E+00 -1.9410857456975597E+00 2.3421041460510721E+00 + 1 17 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.2041450556081301E+00 7.2564165562501470E-01 -1.5351163268027224E+00 + 1 18 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 8.9290908751363307E-01 6.0851081957405107E-01 -8.0444977076878244E-01 + 1 19 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.2389140661671989E+00 -2.0126597456068982E+00 2.3821247143415443E+00 + 1 20 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 4.6261147159671140E-01 8.3755553776125014E-01 -1.8969730368640285E+00 + 1 21 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.0674341330006920E+00 1.3504143437317140E+00 -9.7478695486775258E-01 + 1 22 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.1644593963265342E+00 -4.1534072455112275E-01 1.6254924838486691E+00 + 1 23 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.4999087561189277E+00 1.2711532326002410E+00 8.0609075362722449E-01 + 1 24 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -7.1982102237136372E-02 -1.2504703959817273E-01 -9.7040658179308248E-01 + 1 25 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 5.9869498434913682E-01 -6.1648799104936658E-01 -9.6965513229637601E-01 + 1 26 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 2.4512606240436510E+00 1.0432026396761955E+00 3.7916179164876440E-01 + 1 27 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.5058988791961054E+00 -7.3904063389260410E-01 -1.9028259645910437E+00 + 1 28 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.7454481603984437E+00 -2.0603795893070678E+00 9.5229083470630571E-01 + 1 29 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.6013792926870811E+00 -4.6295050857660630E-01 1.6350403873392516E+00 + 1 30 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.3761663617226649E+00 1.3985332315287529E+00 -1.0146189120287510E+00 + 1 31 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 4.2598008847167163E-01 1.5595844725115324E+00 2.2408809231411624E+00 + 1 32 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -3.3477367667523339E-01 -2.2685705339692128E+00 -1.8693217919175253E+00 + 1 33 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.5953603577331846E-01 -2.4670716451312749E-01 -2.7274979758972896E-02 + 1 34 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 2.8838265371278937E+00 -6.3173483520908649E+00 2.0999047794251755E+00 + 1 35 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -4.4703014657344459E-01 3.7463456623004729E+00 -3.5048128463806441E+00 + 1 36 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.0451413633510849E-01 4.2024893544628377E+00 1.1289323824914339E+00 + 1 37 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 3.5609687691558158E+00 3.6278427502582150E-01 -1.5056026220722656E+00 + 1 38 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -2.9204200576084594E-01 -8.8927816776181834E-01 5.3544186109323644E-01 + 1 39 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.6608952971895594E+00 -7.3181004486672929E-01 4.4208759779672607E-01 + 1 40 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 8.1165114011966222E-01 3.4584287360026726E+00 -4.0484694150796781E+00 + 1 41 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 2.5394208786901856E-01 -7.9208978114872286E-01 3.4079505092670392E-01 + 1 42 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -2.4864794924652722E-01 -1.5329320016225421E+00 1.7137160225001349E+00 + 1 43 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 6.9539099085907252E-01 -2.5167137280092089E-01 -2.0275095913343169E-01 + 1 44 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 2.2824765471685476E-01 5.0632243263798937E-01 -5.7365729695644252E-01 + 1 45 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 4.1797965488693073E-01 1.3339153375734966E-01 3.0802749906295696E-01 + 1 46 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.5670381270472216E+00 -1.4699229048717644E+00 -2.5042159221110740E+00 + 1 47 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -2.3113316494999525E+00 -1.0302277083048343E+00 2.0559414783174188E+00 + 1 48 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 2.1070384956161106E+00 3.1162525934100720E+00 1.0311500046450730E+00 + 1 49 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.8724790925489754E+00 1.3728568915263608E+00 -3.5996844039217385E-01 + 1 50 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 2.5848381842265333E-01 5.9698925325626839E-01 -5.0559300710663513E-01 + 1 51 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 9.9285639133835746E-01 -1.9791529723390189E+00 1.5176886119048159E+00 + 1 52 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.1714331259843027E+00 2.7190349854518692E-01 -9.7343884831759198E-01 + 1 53 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 3.0831345429313933E-01 -4.3117307302868052E-01 6.4242123323775768E-02 + 1 54 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -2.7982343361209222E-01 -1.0592929473215780E-01 6.5440723472129847E-01 + 1 55 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -2.7555958935810637E-01 -3.8693589479150816E+00 -5.8543573311611175E-01 + 1 56 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 4.4112415595605309E-01 1.7841557535234611E+00 -1.6099641326898317E+00 + 1 57 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.4832611526915976E-01 1.6368958566170635E+00 1.9069065755290362E+00 + 1 58 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 3.3349742915779186E+00 1.1685020081823321E+00 7.6191386430355978E-01 + 1 59 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.6013178218095310E+00 5.1807753036331650E-01 -5.1399486825524010E-01 + 1 60 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -9.7550874630610340E-01 -8.0471240959900370E-01 -4.0937425197377802E-01 + 1 61 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.7920960358681919E+00 -1.0644001092800981E+00 1.2407757230807677E+00 + 1 62 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 7.0507984479137764E-01 -1.9550771515821941E-01 -2.0603427636636781E-01 + 1 63 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -2.6458359790060957E+00 1.8089431615237579E+00 -7.0740903306727254E-01 + 1 64 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 2.9327668122275008E+00 -2.2449289271338397E+00 9.9209311297054492E-01 + 1 65 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -2.7866995864252253E+00 1.9801249635891900E+00 -4.9844646696538725E-01 + 1 66 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -4.0002965033085652E-01 -8.4685684934570793E-01 -4.3233686032706570E-01 + 1 67 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -3.2851107961630877E-01 -8.1509021584113758E-03 9.2924399950574832E-01 + 1 68 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.6789139041432577E+00 1.6252626183106694E-01 8.1980174599704345E-02 + 1 69 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -3.8032193939381415E-01 -3.8382451526757011E-01 -1.4145145881164505E+00 + 1 70 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 3.3315836160762498E+00 -5.4667387088381236E-01 2.1973583423820813E+00 + 1 71 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -4.8868027137957553E+00 1.4436246475502847E+00 -1.5367469441299042E+00 + 1 72 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 2.7092752719686014E-01 -1.1553484122004218E+00 1.0264169604404225E+00 + 1 73 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.4895366542991697E+00 -4.1252084538356071E+00 1.9970695119609707E+00 + 1 74 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -2.0759489842376810E+00 1.3674946542701283E+00 1.3590150929843337E+00 + 1 75 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.7464163836869016E+00 3.0462469896813520E+00 -1.6088390868907749E+00 + 1 76 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.1838935761033869E+00 -4.9078864865345739E-01 8.9444835321717420E-01 + 1 77 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.0894233181953823E+00 6.7650410265925010E-01 -4.7904343908660713E-01 + 1 78 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -5.4447873637607924E-01 -2.2838128528374155E-01 -2.9440152810310294E-01 + 1 79 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 2.8143078340356475E+00 2.4434379907059016E+00 -3.6642010989754294E+00 + 1 80 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.8028968352988748E+00 -3.1343572901895813E+00 -2.4989160032821889E-01 + 1 81 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -2.9752074659208883E+00 4.4102158665799518E-01 2.9749449529572538E+00 + 1 82 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 7.9566858994530287E-01 5.5548690162050829E-01 -1.0355921269161734E+00 + 1 83 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.8166882489719918E+00 4.7204014192165711E-01 8.4130271524241729E-01 + 1 84 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -6.9394875864212346E-01 1.7998613458203810E-01 4.3519775869307761E-02 + 1 85 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 5.7892833912334329E-01 -4.0980417371516975E-01 -1.0191069675357791E+00 + 1 86 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.4679496055935530E+00 3.0523009656104605E-01 -6.6123115100954832E-01 + 1 87 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.3353118484357434E+00 -3.5429952712261231E-01 -3.5246797582257412E-02 + 1 88 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.2736813710761603E+00 4.6852328132130344E-01 9.6436502138631433E-02 + 1 89 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -8.1965129500280454E-01 5.2229293452020176E-01 -4.5740132204366742E-02 + 1 90 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.8408012756520105E+00 2.5131857530948537E-01 4.8102566123429952E-01 + 1 91 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.1132961633049026E+00 -7.5216879154129557E-01 -1.8579976172342469E+00 + 1 92 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -4.6600280686060225E-01 4.5357576786698599E-02 5.9955399531704956E-01 + 1 93 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.5355797649710452E+00 -3.2710156401065060E-02 -4.2946772262098803E-01 + 1 94 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 8.8782554778316369E-01 7.1786832187552430E-01 4.5774987326408709E+00 + 1 95 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -9.4389052701231813E-01 2.7905100752862015E+00 -2.2976619152009357E+00 + 1 96 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 9.2254997872356514E-01 -8.2730714049505161E-01 -1.4612247618596887E+00 + 1 97 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.4899078412226905E+00 1.8609715995895895E+00 -1.8596879411452887E+00 + 1 98 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 9.2436171987508198E-01 -1.8518464788627576E+00 1.8760188694429460E+00 + 1 99 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 3.5458401652337329E-01 -2.2748678121660756E-02 1.2248397096682516E-01 + 1 100 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.3634410838754003E+00 -2.1746314837815128E-01 3.1271973180365413E+00 + 1 101 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -3.1531000826054090E+00 5.2731623775555203E-01 -2.0137223904875379E+00 + 1 102 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 2.8422080718566116E+00 -8.5998668109277909E-01 -3.0913828494648179E+00 + 1 103 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.5891608189652311E+00 -4.0997778226016829E-01 2.2227411177864269E+00 + 1 104 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.4105186804855455E-01 4.1531721900858398E-01 1.4166943449656611E-03 + 1 105 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -6.9885085128719793E-01 7.7590556621654116E-01 -4.4262215177753811E-01 + 1 106 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -2.6086829514646688E+00 2.9351724435371829E-01 2.3147530952691917E+00 + 1 107 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 3.7494623519310970E+00 6.5534693026180835E-01 -3.8889885517520071E+00 + 1 108 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -7.3505266100338451E-01 -3.8775065363596495E-01 1.5486175519398482E-01 + 1 109 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.4668022704108410E-01 -3.9932350942484363E-01 -3.3041312853857585E+00 + 1 110 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.7706498814205578E+00 1.2223444557766827E+00 2.5051963341971675E+00 + 1 111 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 2.1736203584132814E+00 2.9515640923522000E+00 1.8886041858161908E+00 + 1 112 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -8.2860097500098484E-01 2.5712768233847116E+00 -5.5570782026199739E-01 + 1 113 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.6429062488914272E+00 -7.5517837482505390E-01 4.9286474756291393E-01 + 1 114 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.1084991504406092E+00 -4.3577849266519344E+00 1.7061325012104658E-01 + 1 115 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.5630811220314245E+00 -1.5636509985354619E+00 -1.4111517334842139E+00 + 1 116 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.4356425730100901E+00 5.1155165658107005E-01 -2.0843099464051643E-01 + 1 117 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -8.7118155199277747E-01 1.4988856820903771E+00 5.3092558186462513E-01 + 1 118 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.2952523842453267E+00 -6.3008341811876611E-01 -1.8830977174865335E+00 + 1 119 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -3.0771045697068100E+00 3.7247549326249851E-01 9.0653241877828350E-01 + 1 120 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 3.7852878267166484E-01 2.3677006569287498E-01 1.2739317754522889E-01 + 1 121 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -3.4138710082421548E+00 -1.6927926435764082E+00 3.2794092393063057E-01 + 1 122 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 2.4634223833197466E+00 3.6812590690988500E+00 -2.4494237201085828E-01 + 1 123 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 7.1508573928487851E-01 1.4176666187221059E+00 1.3807423729167545E+00 + 1 124 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.9501508563305268E+00 -5.4911213091833411E-01 2.4872203279629610E-02 + 1 125 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -6.7418864520563737E-01 4.0867724361197805E-01 4.4640534446878150E-01 + 1 126 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -2.1332825733084149E+00 5.7756859572914054E-01 2.0814007678377300E-01 + 1 127 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -2.0627000459095719E-02 -1.7937567231554044E+00 1.9458868903471158E+00 + 1 128 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 3.0471761927235912E+00 1.3853217082137079E+00 5.4930514488930937E-01 + 1 129 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -2.0614967251876612E-01 2.4592022853208801E+00 -4.6503466275238220E-01 + 1 130 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -3.2735098974243475E+00 1.6332140686868686E+00 -1.1973714036261480E+00 + 1 131 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 3.3950899348238467E-01 4.1387651713494783E-01 2.1472037610839010E+00 + 1 132 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 4.5656251127258107E+00 -3.4404489243890306E+00 9.4259925560546398E-01 + 1 133 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -4.5518485380904128E-01 -2.0434992485286245E+00 2.2947334490008466E+00 + 1 134 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 2.6106159040334515E-01 1.2141819774278559E+00 -4.1168661295264180E+00 + 1 135 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -3.1063125371186882E+00 1.6970285150583302E+00 1.1252945833061343E+00 + 1 136 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -2.5513539743616418E+00 -1.3783736433000260E+00 -4.2325473345402731E-01 + 1 137 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 5.6098139346344877E-01 1.9679560679720071E-01 -9.8289748713696418E-02 + 1 138 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.1064984500037012E+00 8.1539582721542958E-01 9.4141093090770511E-01 + 1 139 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.7480924690409625E+00 1.8109343094826429E+00 -8.7540849800584908E-01 + 1 140 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.0392963913688829E+00 -9.2496436088401068E-01 4.0798512978836915E-01 + 1 141 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.7152475273104850E+00 -1.5682201207483006E+00 1.1499456666373440E+00 + 1 142 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.5534693437163123E+00 6.7784787159815174E-01 1.0456636372865242E+00 + 1 143 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -2.3250926378593006E+00 -1.8862275096145049E+00 -7.7742594262262388E-01 + 1 144 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.7966762821419116E+00 -1.4319267669753211E+00 -3.3313171173818099E+00 + 1 145 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -9.6586594654738422E-01 1.1531288609787871E+00 -1.7573574853113885E+00 + 1 146 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.3677309420516870E-01 -1.0734459742615046E+00 7.7260666028624658E-01 + 1 147 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 4.3919821419759136E-01 -6.6022302127941968E-01 2.6660987143726350E-01 + 1 148 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -2.4163528685166562E+00 -8.3353327889905349E-01 1.7164998129276265E+00 + 1 149 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.3437339029663600E+00 -2.9475043640466575E-01 -5.5561011840890118E-01 + 1 150 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 8.5061954264833450E-01 1.4085061648493757E+00 4.8361140129053498E-01 + 1 151 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 5.9153138651070547E-01 2.0549070940511127E+00 -2.0287170973421467E+00 + 1 152 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -2.0485508807523183E+00 2.1063460325304298E-01 1.3114116174125556E+00 + 1 153 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.9339104336919899E+00 -2.7341821451222792E+00 -6.6044887967846666E-01 + 1 154 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 9.1419841560624471E-01 2.4605178252670390E+00 5.7173473060257707E-01 + 1 155 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.0713388477476039E-01 -2.4631612010640640E+00 -3.1377067828259014E-01 + 1 156 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 2.0454628541274146E-02 -9.2126354371314390E-01 -1.1099465229307028E+00 + 1 157 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 4.4767970031967144E+00 -1.1530779685217685E+00 -2.8123837014154267E+00 + 1 158 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.7864645348149240E+00 -3.4568677307897016E+00 -8.6746394736668098E-01 + 1 159 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -3.9580536502120061E+00 7.2604344092967632E-01 3.5629748011024995E+00 + 1 160 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 2.3614574344634431E+00 2.0230613485836524E+00 9.4167107538929873E-01 + 1 161 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -9.5613657743893354E-02 -4.0385025248322809E-01 -8.4961719138915237E-01 + 1 162 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -3.3212804546559516E-01 -2.6222180737700689E+00 -1.6956274119526493E-01 + 1 163 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.9179481204091127E+00 -3.2465361048949908E+00 4.5588089306948696E+00 + 1 164 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.7619485595008008E-01 2.2537654347287437E+00 1.7645681977155887E+00 + 1 165 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.0785189536122103E-01 2.6595040114431105E+00 -6.7841487158666878E+00 + 1 166 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.5600122269498962E+00 1.3147217799771009E+00 -2.9604339666957546E+00 + 1 167 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 6.9677009955027458E-01 -4.6512821681499582E-02 -6.8037512548855303E-02 + 1 168 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.2430923723928249E+00 -9.3155717347014710E-01 7.3828530749731935E-01 + 1 169 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.8384677679788139E+00 5.3369146799583473E-03 3.0670862974127786E+00 + 1 170 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 3.3264636824876487E-02 9.8266489764289022E-01 1.6389873287598231E+00 + 1 171 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.0156562438668797E+00 -2.5233648423061958E+00 -3.3977841502847341E+00 + 1 172 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.7467131819514827E+00 -1.0363828308017469E+00 -2.9121422399228676E+00 + 1 173 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.6169038920941152E+00 -4.6080491422284875E-01 2.2406296595739588E+00 + 1 174 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 5.4822137921907474E-02 4.2949999572999618E+00 2.2703226992574042E+00 + 1 175 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 2.7377192598575544E+00 1.1603832061635648E+00 3.4280384743828978E+00 + 1 176 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.1443545467571366E-01 8.1458836192541528E-01 9.0414651624408635E-02 + 1 177 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.7347836930733818E+00 6.8298094065997439E-01 -3.3525915093681369E+00 + 1 178 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -6.9658029751326192E-02 -1.9714804784919382E+00 9.8294338844716023E-01 + 1 179 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 7.0459478788255570E-01 1.5327997129154438E+00 -5.5954911687017705E-01 + 1 180 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.2612703866946635E+00 1.2123736320320173E+00 1.2541777446735880E+00 + 1 181 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -2.4043179841744791E+00 -2.1379907925903217E+00 3.6677566360033803E-01 + 1 182 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.6317966927965675E+00 -2.4136991581602643E+00 -1.1036761798091999E+00 + 1 183 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -6.7431099974642894E-01 9.9100903302532706E-01 -9.3773354970502809E-01 + 1 184 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.9904794193817941E+00 -5.5209922235872835E+00 1.8712373772878181E+00 + 1 185 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 5.7393430581987053E+00 4.4873206343486665E+00 4.3165796228978465E-01 + 1 186 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.9750929165889102E+00 2.6912848135623122E+00 -1.3351274217471334E+00 + 1 187 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 8.0305283590585297E-01 -2.2575528828881294E-01 4.5873925210647561E+00 + 1 188 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -8.2921888609747074E-01 1.8598324317173669E+00 -6.7690913979802703E-01 + 1 189 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -2.2431288981580991E-01 -1.6329876449894880E+00 -2.7807063157683323E+00 + 1 190 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.3235987554297775E+00 -4.0521963453065881E+00 -1.6344235609844238E-01 + 1 191 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -8.4267341095294657E-01 2.2599443231474030E+00 3.4294502791388934E+00 + 1 192 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 2.1396738967834836E+00 1.5965279328385076E+00 -5.1237550401323606E-01 diff --git a/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/nnp-predict.log b/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/nnp-predict.log new file mode 100644 index 0000000000..c8f96fc654 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/nnp-predict.log @@ -0,0 +1,1365 @@ + +******************************************************************************* + +WELCOME TO n²p², A SOFTWARE PACKAGE FOR NEURAL NETWORK POTENTIALS! +------------------------------------------------------------------ + +n²p² version : v2.1.1-64-g2a23f3c +------------------------------------------------------------ +Git branch : 4G-HDNNP-prediction +Git revision : 2a23f3c1c22f39ccd382d9112ddc376edd242797 +Compile date/time : Aug 30 2021 20:10:57 +------------------------------------------------------------ + +Please cite the following papers when publishing results obtained with n²p²: +------------------------------------------------------------------------------- + * General citation for n²p² and the LAMMPS interface: + + Singraber, A.; Behler, J.; Dellago, C. + Library-Based LAMMPS Implementation of High-Dimensional + Neural Network Potentials. + J. Chem. Theory Comput. 2019 15 (3), 1827–1840. + https://doi.org/10.1021/acs.jctc.8b00770 +------------------------------------------------------------------------------- + * Additionally, if you use the NNP training features of n²p²: + + Singraber, A.; Morawietz, T.; Behler, J.; Dellago, C. + Parallel Multistream Training of High-Dimensional Neural + Network Potentials. + J. Chem. Theory Comput. 2019, 15 (5), 3075–3092. + https://doi.org/10.1021/acs.jctc.8b01092 +------------------------------------------------------------------------------- + * Additionally, if polynomial symmetry functions are used: + + Bircher, M. P.; Singraber, A.; Dellago, C. + Improved Description of Atomic Environments Using Low-Cost + Polynomial Functions with Compact Support. + arXiv:2010.14414 [cond-mat, physics:physics] 2020. + https://arxiv.org/abs/2010.14414 +******************************************************************************* + +*** SETUP: SETTINGS FILE ****************************************************** + +Settings file name: input.nn +Read 175 lines. +WARNING: Unknown keyword "bond_threshold" at line 34. +WARNING: Unknown keyword "calculate_forces" at line 173. +WARNING: Unknown keyword "energy_threshold" at line 33. +WARNING: Unknown keyword "fitting_unit" at line 138. +WARNING: Unknown keyword "kalman_lambda_charge" at line 146. +WARNING: Unknown keyword "kalman_nue_charge" at line 147. +WARNING: Unknown keyword "mix_all_points" at line 135. +WARNING: Unknown keyword "optmode_short_energy" at line 142. +WARNING: Unknown keyword "optmode_short_force" at line 143. +WARNING: Unknown keyword "points_in_memory" at line 134. +WARNING: Unknown keyword "random_number_type" at line 25. +WARNING: Unknown keyword "regularize_fit_param" at line 163. +WARNING: Unknown keyword "remove_atom_energies" at line 26. +WARNING: Unknown keyword "runner_mode" at line 20. +WARNING: Unknown keyword "use_electrostatics" at line 17. +WARNING: Unknown keyword "use_short_nn" at line 18. +WARNING: 16 problems detected (0 critical). +Found 100 lines with keywords. +This settings file defines a NNP with electrostatics and +non-local charge transfer (4G-HDNNP). +******************************************************************************* + +*** SETUP: NORMALIZATION ****************************************************** + +Data set normalization is not used. +******************************************************************************* + +*** SETUP: ELEMENT MAP ******************************************************** + +Number of element strings found: 2 +Element 0: H ( 1) +Element 1: O ( 8) +******************************************************************************* + +*** SETUP: ELEMENTS *********************************************************** + +Number of elements is consistent: 2 +Atomic energy offsets per element: +Element 0: -4.58907306E-01 +Element 1: -7.49451852E+01 +Energy offsets are automatically subtracted from reference energies. +******************************************************************************* + +*** SETUP: ELECTROSTATICS ***************************************************** + +Atomic hardness file name format: hardness.%03zu.data +Atomic hardness for element H from file hardness.001.data: 1.25140142E+01 +Atomic hardness for element O from file hardness.008.data: 9.01762097E+00 + +Gaussian width of charge distribution per element: +Element 0: 5.85815056E-01 +Element 1: 1.37949997E+00 + +Ewald precision: 1.00000000E-06 + +Screening function information: +Inner radius : 4.80000000E+00 +Outer radius : 8.00000000E+00 +Transition region functional form: +x := (r - inner) / (outer - inner) +fs(x) := 1 - f(x) +CoreFunction::Type::COS (0): +f(x) := 1/2 * (cos(pi*x) + 1) +******************************************************************************* + +*** SETUP: CUTOFF FUNCTIONS *************************************************** + +Parameter alpha for inner cutoff: 0.000000 +Inner cutoff = Symmetry function cutoff * alpha +Equal cutoff function type for all symmetry functions: +CutoffFunction::CT_TANHU (2) +f(r) = tanh^3(1 - r/rc) +******************************************************************************* + +*** SETUP: SYMMETRY FUNCTIONS ************************************************* + +Abbreviations: +-------------- +ind .... Symmetry function index. +ec ..... Central atom element. +tp ..... Symmetry function type. +sbtp ... Symmetry function subtype (e.g. cutoff type). +e1 ..... Neighbor 1 element. +e2 ..... Neighbor 2 element. +eta .... Gaussian width eta. +rs/rl... Shift distance of Gaussian or left cutoff radius for polynomial. +angl.... Left cutoff angle for polynomial. +angr.... Right cutoff angle for polynomial. +la ..... Angle prefactor lambda. +zeta ... Angle term exponent zeta. +rc ..... Cutoff radius / right cutoff radius for polynomial. +a ...... Free parameter alpha (e.g. cutoff alpha). +ln ..... Line number in settings file. + +Short range atomic symmetry functions element H : +------------------------------------------------------------------------------------------------- + ind ec tp sbtp e1 e2 eta rs/rl rc angl angr la zeta a ln +------------------------------------------------------------------------------------------------- + 1 H 2 ct2 H 1.000E-03 0.000E+00 8.000E+00 0.00 59 + 2 H 2 ct2 O 1.000E-03 0.000E+00 8.000E+00 0.00 69 + 3 H 2 ct2 H 1.000E-02 0.000E+00 8.000E+00 0.00 60 + 4 H 2 ct2 O 1.000E-02 0.000E+00 8.000E+00 0.00 70 + 5 H 2 ct2 H 3.000E-02 0.000E+00 8.000E+00 0.00 61 + 6 H 2 ct2 O 3.000E-02 0.000E+00 8.000E+00 0.00 71 + 7 H 2 ct2 H 6.000E-02 0.000E+00 8.000E+00 0.00 62 + 8 H 2 ct2 O 6.000E-02 0.000E+00 8.000E+00 0.00 72 + 9 H 2 ct2 O 1.500E-01 9.000E-01 8.000E+00 0.00 73 + 10 H 2 ct2 H 1.500E-01 1.900E+00 8.000E+00 0.00 63 + 11 H 2 ct2 O 3.000E-01 9.000E-01 8.000E+00 0.00 74 + 12 H 2 ct2 H 3.000E-01 1.900E+00 8.000E+00 0.00 64 + 13 H 2 ct2 O 6.000E-01 9.000E-01 8.000E+00 0.00 75 + 14 H 2 ct2 H 6.000E-01 1.900E+00 8.000E+00 0.00 65 + 15 H 2 ct2 O 1.500E+00 9.000E-01 8.000E+00 0.00 76 + 16 H 2 ct2 H 1.500E+00 1.900E+00 8.000E+00 0.00 66 + 17 H 3 ct2 O O 1.000E-03 0.000E+00 8.000E+00 -1 4.0 0.00 123 + 18 H 3 ct2 O O 1.000E-03 0.000E+00 8.000E+00 1 4.0 0.00 122 + 19 H 3 ct2 H O 1.000E-02 0.000E+00 8.000E+00 -1 4.0 0.00 113 + 20 H 3 ct2 H O 1.000E-02 0.000E+00 8.000E+00 1 4.0 0.00 111 + 21 H 3 ct2 H O 3.000E-02 0.000E+00 8.000E+00 -1 1.0 0.00 108 + 22 H 3 ct2 O O 3.000E-02 0.000E+00 8.000E+00 -1 1.0 0.00 121 + 23 H 3 ct2 H O 3.000E-02 0.000E+00 8.000E+00 1 1.0 0.00 106 + 24 H 3 ct2 O O 3.000E-02 0.000E+00 8.000E+00 1 1.0 0.00 120 + 25 H 3 ct2 H O 7.000E-02 0.000E+00 8.000E+00 -1 1.0 0.00 103 + 26 H 3 ct2 H O 7.000E-02 0.000E+00 8.000E+00 1 1.0 0.00 101 + 27 H 3 ct2 H O 2.000E-01 0.000E+00 8.000E+00 1 1.0 0.00 98 +------------------------------------------------------------------------------------------------- +Short range atomic symmetry functions element O : +------------------------------------------------------------------------------------------------- + ind ec tp sbtp e1 e2 eta rs/rl rc angl angr la zeta a ln +------------------------------------------------------------------------------------------------- + 1 O 2 ct2 H 1.000E-03 0.000E+00 8.000E+00 0.00 78 + 2 O 2 ct2 O 1.000E-03 0.000E+00 8.000E+00 0.00 88 + 3 O 2 ct2 H 1.000E-02 0.000E+00 8.000E+00 0.00 79 + 4 O 2 ct2 O 1.000E-02 0.000E+00 8.000E+00 0.00 89 + 5 O 2 ct2 H 3.000E-02 0.000E+00 8.000E+00 0.00 80 + 6 O 2 ct2 O 3.000E-02 0.000E+00 8.000E+00 0.00 90 + 7 O 2 ct2 H 6.000E-02 0.000E+00 8.000E+00 0.00 81 + 8 O 2 ct2 O 6.000E-02 0.000E+00 8.000E+00 0.00 91 + 9 O 2 ct2 H 1.500E-01 9.000E-01 8.000E+00 0.00 82 + 10 O 2 ct2 O 1.500E-01 4.000E+00 8.000E+00 0.00 92 + 11 O 2 ct2 H 3.000E-01 9.000E-01 8.000E+00 0.00 83 + 12 O 2 ct2 O 3.000E-01 4.000E+00 8.000E+00 0.00 93 + 13 O 2 ct2 H 6.000E-01 9.000E-01 8.000E+00 0.00 84 + 14 O 2 ct2 O 6.000E-01 4.000E+00 8.000E+00 0.00 94 + 15 O 2 ct2 H 1.500E+00 9.000E-01 8.000E+00 0.00 85 + 16 O 2 ct2 O 1.500E+00 4.000E+00 8.000E+00 0.00 95 + 17 O 3 ct2 H O 1.000E-03 0.000E+00 8.000E+00 -1 4.0 0.00 118 + 18 O 3 ct2 H O 1.000E-03 0.000E+00 8.000E+00 1 4.0 0.00 117 + 19 O 3 ct2 H H 1.000E-02 0.000E+00 8.000E+00 -1 4.0 0.00 112 + 20 O 3 ct2 H H 1.000E-02 0.000E+00 8.000E+00 1 4.0 0.00 110 + 21 O 3 ct2 H H 3.000E-02 0.000E+00 8.000E+00 -1 1.0 0.00 107 + 22 O 3 ct2 H O 3.000E-02 0.000E+00 8.000E+00 -1 1.0 0.00 116 + 23 O 3 ct2 H H 3.000E-02 0.000E+00 8.000E+00 1 1.0 0.00 105 + 24 O 3 ct2 H O 3.000E-02 0.000E+00 8.000E+00 1 1.0 0.00 115 + 25 O 3 ct2 H H 7.000E-02 0.000E+00 8.000E+00 -1 1.0 0.00 102 + 26 O 3 ct2 H H 7.000E-02 0.000E+00 8.000E+00 1 1.0 0.00 100 +------------------------------------------------------------------------------------------------- +Minimum cutoff radius for element H: 8.000000 +Minimum cutoff radius for element O: 8.000000 +Maximum cutoff radius (global) : 8.000000 +******************************************************************************* + +*** SETUP: SYMMETRY FUNCTION MEMORY ******************************************* + +Symmetry function derivatives memory table for element H : +------------------------------------------------------------------------------- +Relevant symmetry functions for neighbors with element: +- H: 15 of 27 ( 55.6 ) +- O: 19 of 27 ( 70.4 ) +------------------------------------------------------------------------------- +Symmetry function derivatives memory table for element O : +------------------------------------------------------------------------------- +Relevant symmetry functions for neighbors with element: +- H: 18 of 26 ( 69.2 ) +- O: 12 of 26 ( 46.2 ) +------------------------------------------------------------------------------- +******************************************************************************* + +*** SETUP: SYMMETRY FUNCTION CACHE ******************************************** + +Element H: in total 4 caches, used 17.00 times on average. +Element O: in total 4 caches, used 15.00 times on average. +******************************************************************************* + +*** SETUP: SYMMETRY FUNCTION GROUPS ******************************************* + +Abbreviations: +-------------- +ind .... Symmetry function index. +ec ..... Central atom element. +tp ..... Symmetry function type. +sbtp ... Symmetry function subtype (e.g. cutoff type). +e1 ..... Neighbor 1 element. +e2 ..... Neighbor 2 element. +eta .... Gaussian width eta. +rs/rl... Shift distance of Gaussian or left cutoff radius for polynomial. +angl.... Left cutoff angle for polynomial. +angr.... Right cutoff angle for polynomial. +la ..... Angle prefactor lambda. +zeta ... Angle term exponent zeta. +rc ..... Cutoff radius / right cutoff radius for polynomial. +a ...... Free parameter alpha (e.g. cutoff alpha). +ln ..... Line number in settings file. +mi ..... Member index. +sfi .... Symmetry function index. +e ...... Recalculate exponential term. + +Short range atomic symmetry function groups element H : +---------------------------------------------------------------------------------------------------------- + ind ec tp sbtp e1 e2 eta rs/rl rc angl angr la zeta a ln mi sfi e +---------------------------------------------------------------------------------------------------------- + 1 H 2 ct2 H * * 8.000E+00 0.00 * * * + - - - - - 1.000E-03 0.000E+00 - - 59 1 1 + - - - - - 1.000E-02 0.000E+00 - - 60 2 3 + - - - - - 3.000E-02 0.000E+00 - - 61 3 5 + - - - - - 6.000E-02 0.000E+00 - - 62 4 7 + - - - - - 1.500E-01 1.900E+00 - - 63 5 10 + - - - - - 3.000E-01 1.900E+00 - - 64 6 12 + - - - - - 6.000E-01 1.900E+00 - - 65 7 14 + - - - - - 1.500E+00 1.900E+00 - - 66 8 16 + 2 H 2 ct2 O * * 8.000E+00 0.00 * * * + - - - - - 1.000E-03 0.000E+00 - - 69 1 2 + - - - - - 1.000E-02 0.000E+00 - - 70 2 4 + - - - - - 3.000E-02 0.000E+00 - - 71 3 6 + - - - - - 6.000E-02 0.000E+00 - - 72 4 8 + - - - - - 1.500E-01 9.000E-01 - - 73 5 9 + - - - - - 3.000E-01 9.000E-01 - - 74 6 11 + - - - - - 6.000E-01 9.000E-01 - - 75 7 13 + - - - - - 1.500E+00 9.000E-01 - - 76 8 15 + 3 H 3 ct2 H O * * 8.000E+00 * * 0.00 * * * * + - - - - - - 1.000E-02 0.000E+00 - -1 4.0 - 113 1 19 1 + - - - - - - 1.000E-02 0.000E+00 - 1 4.0 - 111 2 20 0 + - - - - - - 3.000E-02 0.000E+00 - -1 1.0 - 108 3 21 1 + - - - - - - 3.000E-02 0.000E+00 - 1 1.0 - 106 4 23 0 + - - - - - - 7.000E-02 0.000E+00 - -1 1.0 - 103 5 25 1 + - - - - - - 7.000E-02 0.000E+00 - 1 1.0 - 101 6 26 0 + - - - - - - 2.000E-01 0.000E+00 - 1 1.0 - 98 7 27 1 + 4 H 3 ct2 O O * * 8.000E+00 * * 0.00 * * * * + - - - - - - 1.000E-03 0.000E+00 - -1 4.0 - 123 1 17 1 + - - - - - - 1.000E-03 0.000E+00 - 1 4.0 - 122 2 18 0 + - - - - - - 3.000E-02 0.000E+00 - -1 1.0 - 121 3 22 1 + - - - - - - 3.000E-02 0.000E+00 - 1 1.0 - 120 4 24 0 +---------------------------------------------------------------------------------------------------------- +Short range atomic symmetry function groups element O : +---------------------------------------------------------------------------------------------------------- + ind ec tp sbtp e1 e2 eta rs/rl rc angl angr la zeta a ln mi sfi e +---------------------------------------------------------------------------------------------------------- + 1 O 2 ct2 H * * 8.000E+00 0.00 * * * + - - - - - 1.000E-03 0.000E+00 - - 78 1 1 + - - - - - 1.000E-02 0.000E+00 - - 79 2 3 + - - - - - 3.000E-02 0.000E+00 - - 80 3 5 + - - - - - 6.000E-02 0.000E+00 - - 81 4 7 + - - - - - 1.500E-01 9.000E-01 - - 82 5 9 + - - - - - 3.000E-01 9.000E-01 - - 83 6 11 + - - - - - 6.000E-01 9.000E-01 - - 84 7 13 + - - - - - 1.500E+00 9.000E-01 - - 85 8 15 + 2 O 2 ct2 O * * 8.000E+00 0.00 * * * + - - - - - 1.000E-03 0.000E+00 - - 88 1 2 + - - - - - 1.000E-02 0.000E+00 - - 89 2 4 + - - - - - 3.000E-02 0.000E+00 - - 90 3 6 + - - - - - 6.000E-02 0.000E+00 - - 91 4 8 + - - - - - 1.500E-01 4.000E+00 - - 92 5 10 + - - - - - 3.000E-01 4.000E+00 - - 93 6 12 + - - - - - 6.000E-01 4.000E+00 - - 94 7 14 + - - - - - 1.500E+00 4.000E+00 - - 95 8 16 + 3 O 3 ct2 H H * * 8.000E+00 * * 0.00 * * * * + - - - - - - 1.000E-02 0.000E+00 - -1 4.0 - 112 1 19 1 + - - - - - - 1.000E-02 0.000E+00 - 1 4.0 - 110 2 20 0 + - - - - - - 3.000E-02 0.000E+00 - -1 1.0 - 107 3 21 1 + - - - - - - 3.000E-02 0.000E+00 - 1 1.0 - 105 4 23 0 + - - - - - - 7.000E-02 0.000E+00 - -1 1.0 - 102 5 25 1 + - - - - - - 7.000E-02 0.000E+00 - 1 1.0 - 100 6 26 0 + 4 O 3 ct2 H O * * 8.000E+00 * * 0.00 * * * * + - - - - - - 1.000E-03 0.000E+00 - -1 4.0 - 118 1 17 1 + - - - - - - 1.000E-03 0.000E+00 - 1 4.0 - 117 2 18 0 + - - - - - - 3.000E-02 0.000E+00 - -1 1.0 - 116 3 22 1 + - - - - - - 3.000E-02 0.000E+00 - 1 1.0 - 115 4 24 0 +---------------------------------------------------------------------------------------------------------- +******************************************************************************* + +*** SETUP: NEURAL NETWORKS **************************************************** + +Normalize neurons (all elements): 0 +------------------------------------------------------------------------------- +Atomic electronegativity NN for element H : +Number of weights : 645 +Number of biases : 31 +Number of connections: 676 +Architecture 27 15 15 1 +------------------------------------------------------------------------------- + 1 G t t l + 2 G t t + 3 G t t + 4 G t t + 5 G t t + 6 G t t + 7 G t t + 8 G t t + 9 G t t + 10 G t t + 11 G t t + 12 G t t + 13 G t t + 14 G t t + 15 G t t + 16 G + 17 G + 18 G + 19 G + 20 G + 21 G + 22 G + 23 G + 24 G + 25 G + 26 G + 27 G +------------------------------------------------------------------------------- +Atomic electronegativity NN for element O : +Number of weights : 630 +Number of biases : 31 +Number of connections: 661 +Architecture 26 15 15 1 +------------------------------------------------------------------------------- + 1 G t t l + 2 G t t + 3 G t t + 4 G t t + 5 G t t + 6 G t t + 7 G t t + 8 G t t + 9 G t t + 10 G t t + 11 G t t + 12 G t t + 13 G t t + 14 G t t + 15 G t t + 16 G + 17 G + 18 G + 19 G + 20 G + 21 G + 22 G + 23 G + 24 G + 25 G + 26 G +------------------------------------------------------------------------------- +Atomic short range NN for element H : +Number of weights : 660 +Number of biases : 31 +Number of connections: 691 +Architecture 28 15 15 1 +------------------------------------------------------------------------------- + 1 G t t l + 2 G t t + 3 G t t + 4 G t t + 5 G t t + 6 G t t + 7 G t t + 8 G t t + 9 G t t + 10 G t t + 11 G t t + 12 G t t + 13 G t t + 14 G t t + 15 G t t + 16 G + 17 G + 18 G + 19 G + 20 G + 21 G + 22 G + 23 G + 24 G + 25 G + 26 G + 27 G + 28 G +------------------------------------------------------------------------------- +Atomic short range NN for element O : +Number of weights : 645 +Number of biases : 31 +Number of connections: 676 +Architecture 27 15 15 1 +------------------------------------------------------------------------------- + 1 G t t l + 2 G t t + 3 G t t + 4 G t t + 5 G t t + 6 G t t + 7 G t t + 8 G t t + 9 G t t + 10 G t t + 11 G t t + 12 G t t + 13 G t t + 14 G t t + 15 G t t + 16 G + 17 G + 18 G + 19 G + 20 G + 21 G + 22 G + 23 G + 24 G + 25 G + 26 G + 27 G +------------------------------------------------------------------------------- +******************************************************************************* + +*** SETUP: SYMMETRY FUNCTION SCALING ****************************************** + +Equal scaling type for all symmetry functions: +Scaling type::ST_SCALECENTER (3) +Gs = Smin + (Smax - Smin) * (G - Gmean) / (Gmax - Gmin) +WARNING: Keyword "scale_min_short" not found. + Default value for Smin = 0.0. +WARNING: Keyword "scale_max_short" not found. + Default value for Smax = 1.0. +Smin = 0.000000 +Smax = 1.000000 +Symmetry function scaling statistics from file: scaling.data +------------------------------------------------------------------------------- + +Abbreviations: +-------------- +ind ..... Symmetry function index. +min ..... Minimum symmetry function value. +max ..... Maximum symmetry function value. +mean .... Mean symmetry function value. +sigma ... Standard deviation of symmetry function values. +sf ...... Scaling factor for derivatives. +Smin .... Desired minimum scaled symmetry function value. +Smax .... Desired maximum scaled symmetry function value. +t ....... Scaling type. + +Scaling data for symmetry functions element H : +------------------------------------------------------------------------------- + ind min max mean sigma sf Smin Smax t +------------------------------------------------------------------------------- + 1 3.33E-01 8.02E-01 5.29E-01 0.00E+00 2.13E+00 0.00 1.00 3 + 2 3.02E-01 5.60E-01 4.45E-01 0.00E+00 3.89E+00 0.00 1.00 3 + 3 2.79E-01 6.89E-01 4.47E-01 0.00E+00 2.44E+00 0.00 1.00 3 + 4 2.82E-01 5.01E-01 4.06E-01 0.00E+00 4.57E+00 0.00 1.00 3 + 5 1.85E-01 5.01E-01 3.16E-01 0.00E+00 3.16E+00 0.00 1.00 3 + 6 2.47E-01 4.12E-01 3.40E-01 0.00E+00 6.06E+00 0.00 1.00 3 + 7 1.08E-01 3.22E-01 1.97E-01 0.00E+00 4.69E+00 0.00 1.00 3 + 8 2.07E-01 3.33E-01 2.75E-01 0.00E+00 7.91E+00 0.00 1.00 3 + 9 1.92E-01 3.37E-01 2.69E-01 0.00E+00 6.89E+00 0.00 1.00 3 + 10 1.38E-01 4.39E-01 2.58E-01 0.00E+00 3.32E+00 0.00 1.00 3 + 11 1.23E-01 2.64E-01 2.11E-01 0.00E+00 7.08E+00 0.00 1.00 3 + 12 7.90E-02 3.24E-01 1.65E-01 0.00E+00 4.08E+00 0.00 1.00 3 + 13 6.03E-02 2.24E-01 1.49E-01 0.00E+00 6.11E+00 0.00 1.00 3 + 14 2.79E-02 2.04E-01 9.19E-02 0.00E+00 5.67E+00 0.00 1.00 3 + 15 8.30E-03 1.47E-01 6.13E-02 0.00E+00 7.20E+00 0.00 1.00 3 + 16 2.35E-03 1.05E-01 2.86E-02 0.00E+00 9.72E+00 0.00 1.00 3 + 17 3.01E-06 5.58E-03 1.55E-03 0.00E+00 1.79E+02 0.00 1.00 3 + 18 1.99E-05 5.24E-04 2.16E-04 0.00E+00 1.98E+03 0.00 1.00 3 + 19 1.49E-05 3.70E-03 6.87E-04 0.00E+00 2.71E+02 0.00 1.00 3 + 20 1.42E-02 3.38E-02 2.22E-02 0.00E+00 5.10E+01 0.00 1.00 3 + 21 9.23E-04 6.11E-03 2.65E-03 0.00E+00 1.93E+02 0.00 1.00 3 + 22 7.17E-06 2.12E-03 5.29E-04 0.00E+00 4.73E+02 0.00 1.00 3 + 23 1.19E-02 2.92E-02 1.88E-02 0.00E+00 5.78E+01 0.00 1.00 3 + 24 7.56E-06 3.78E-04 1.04E-04 0.00E+00 2.70E+03 0.00 1.00 3 + 25 3.24E-04 2.42E-03 1.01E-03 0.00E+00 4.78E+02 0.00 1.00 3 + 26 4.38E-03 1.39E-02 8.12E-03 0.00E+00 1.05E+02 0.00 1.00 3 + 27 2.47E-04 2.44E-03 8.54E-04 0.00E+00 4.55E+02 0.00 1.00 3 +------------------------------------------------------------------------------- +Scaling data for symmetry functions element O : +------------------------------------------------------------------------------- + ind min max mean sigma sf Smin Smax t +------------------------------------------------------------------------------- + 1 6.94E-01 1.10E+00 8.90E-01 0.00E+00 2.48E+00 0.00 1.00 3 + 2 5.45E-02 2.05E-01 1.28E-01 0.00E+00 6.66E+00 0.00 1.00 3 + 3 6.41E-01 9.93E-01 8.12E-01 0.00E+00 2.84E+00 0.00 1.00 3 + 4 3.89E-02 1.58E-01 9.77E-02 0.00E+00 8.37E+00 0.00 1.00 3 + 5 5.52E-01 8.21E-01 6.81E-01 0.00E+00 3.72E+00 0.00 1.00 3 + 6 1.85E-02 9.30E-02 5.38E-02 0.00E+00 1.34E+01 0.00 1.00 3 + 7 4.57E-01 6.67E-01 5.50E-01 0.00E+00 4.76E+00 0.00 1.00 3 + 8 6.11E-03 4.23E-02 2.24E-02 0.00E+00 2.77E+01 0.00 1.00 3 + 9 4.37E-01 6.65E-01 5.38E-01 0.00E+00 4.38E+00 0.00 1.00 3 + 10 2.91E-02 1.67E-01 9.41E-02 0.00E+00 7.25E+00 0.00 1.00 3 + 11 3.21E-01 5.14E-01 4.22E-01 0.00E+00 5.18E+00 0.00 1.00 3 + 12 1.54E-02 1.37E-01 6.98E-02 0.00E+00 8.21E+00 0.00 1.00 3 + 13 1.97E-01 4.09E-01 2.98E-01 0.00E+00 4.72E+00 0.00 1.00 3 + 14 4.54E-03 1.00E-01 4.13E-02 0.00E+00 1.04E+01 0.00 1.00 3 + 15 5.00E-02 2.46E-01 1.23E-01 0.00E+00 5.09E+00 0.00 1.00 3 + 16 1.29E-04 4.20E-02 1.14E-02 0.00E+00 2.39E+01 0.00 1.00 3 + 17 9.81E-06 4.48E-04 1.70E-04 0.00E+00 2.28E+03 0.00 1.00 3 + 18 1.93E-03 1.78E-02 8.60E-03 0.00E+00 6.32E+01 0.00 1.00 3 + 19 2.33E-03 1.04E-02 5.88E-03 0.00E+00 1.23E+02 0.00 1.00 3 + 20 9.56E-04 1.06E-02 3.17E-03 0.00E+00 1.04E+02 0.00 1.00 3 + 21 7.04E-03 2.24E-02 1.29E-02 0.00E+00 6.51E+01 0.00 1.00 3 + 22 1.89E-05 4.71E-04 1.54E-04 0.00E+00 2.21E+03 0.00 1.00 3 + 23 4.52E-03 1.56E-02 8.55E-03 0.00E+00 9.02E+01 0.00 1.00 3 + 24 3.79E-04 5.67E-03 2.38E-03 0.00E+00 1.89E+02 0.00 1.00 3 + 25 2.69E-03 9.40E-03 5.67E-03 0.00E+00 1.49E+02 0.00 1.00 3 + 26 1.50E-03 6.70E-03 3.47E-03 0.00E+00 1.93E+02 0.00 1.00 3 +------------------------------------------------------------------------------- +******************************************************************************* + +*** SETUP: NEURAL NETWORK WEIGHTS ********************************************* + +Electronegativity weight file name format: weightse.%03zu.data +Setting weights for element H from file: weightse.001.data +Setting weights for element O from file: weightse.008.data +Short range weight file name format: weights.%03zu.data +Setting weights for element H from file: weights.001.data +Setting weights for element O from file: weights.008.data +******************************************************************************* + +*** SETUP: SYMMETRY FUNCTION STATISTICS *************************************** + +Equal symmetry function statistics for all elements. +Collect min/max/mean/sigma : 0 +Collect extrapolation warnings : 0 +Write extrapolation warnings immediately to stderr: 1 +Halt on any extrapolation warning : 0 +******************************************************************************* + +*** PREDICTION **************************************************************** + +Reading structure file... +Structure contains 192 atoms (2 elements). +Calculating NNP prediction... +Atom 0 ( O) chi: 8.89874616E-01 +Atom 1 ( H) chi: -2.16135136E+00 +Atom 2 ( H) chi: -2.39200122E+00 +Atom 3 ( O) chi: 9.77842224E-01 +Atom 4 ( H) chi: -2.57515151E+00 +Atom 5 ( H) chi: -2.93838057E+00 +Atom 6 ( O) chi: 1.34238864E+00 +Atom 7 ( H) chi: -2.50218539E+00 +Atom 8 ( H) chi: -2.28033426E+00 +Atom 9 ( O) chi: 1.94292728E+00 +Atom 10 ( H) chi: -2.07380542E+00 +Atom 11 ( H) chi: -2.74507848E+00 +Atom 12 ( O) chi: 1.59770603E+00 +Atom 13 ( H) chi: -2.35315072E+00 +Atom 14 ( H) chi: -2.31521827E+00 +Atom 15 ( O) chi: 1.47575658E+00 +Atom 16 ( H) chi: -2.38814483E+00 +Atom 17 ( H) chi: -2.47249427E+00 +Atom 18 ( O) chi: 1.57990788E+00 +Atom 19 ( H) chi: -2.62886984E+00 +Atom 20 ( H) chi: -2.65526329E+00 +Atom 21 ( O) chi: 1.25283565E+00 +Atom 22 ( H) chi: -2.42857192E+00 +Atom 23 ( H) chi: -2.66000871E+00 +Atom 24 ( O) chi: 1.16696579E+00 +Atom 25 ( H) chi: -2.74039512E+00 +Atom 26 ( H) chi: -2.54738550E+00 +Atom 27 ( O) chi: 1.43945267E+00 +Atom 28 ( H) chi: -2.08236057E+00 +Atom 29 ( H) chi: -2.89468137E+00 +Atom 30 ( O) chi: 1.62104387E+00 +Atom 31 ( H) chi: -2.58783719E+00 +Atom 32 ( H) chi: -2.52937585E+00 +Atom 33 ( O) chi: 1.37813826E+00 +Atom 34 ( H) chi: -2.35599702E+00 +Atom 35 ( H) chi: -2.32227943E+00 +Atom 36 ( O) chi: 1.42557886E+00 +Atom 37 ( H) chi: -2.85159852E+00 +Atom 38 ( H) chi: -2.63286009E+00 +Atom 39 ( O) chi: 1.86123949E+00 +Atom 40 ( H) chi: -2.31877731E+00 +Atom 41 ( H) chi: -1.98481050E+00 +Atom 42 ( O) chi: 1.47912832E+00 +Atom 43 ( H) chi: -2.65202374E+00 +Atom 44 ( H) chi: -2.58345695E+00 +Atom 45 ( O) chi: 1.08596209E+00 +Atom 46 ( H) chi: -2.34209111E+00 +Atom 47 ( H) chi: -2.72846556E+00 +Atom 48 ( O) chi: 1.39325318E+00 +Atom 49 ( H) chi: -2.31525811E+00 +Atom 50 ( H) chi: -2.63522203E+00 +Atom 51 ( O) chi: 1.76343253E+00 +Atom 52 ( H) chi: -2.59397788E+00 +Atom 53 ( H) chi: -2.28283902E+00 +Atom 54 ( O) chi: 1.60741026E+00 +Atom 55 ( H) chi: -2.29937908E+00 +Atom 56 ( H) chi: -2.44927793E+00 +Atom 57 ( O) chi: 1.69223344E+00 +Atom 58 ( H) chi: -2.59294914E+00 +Atom 59 ( H) chi: -2.67015391E+00 +Atom 60 ( O) chi: 1.71266655E+00 +Atom 61 ( H) chi: -2.53513190E+00 +Atom 62 ( H) chi: -2.16631182E+00 +Atom 63 ( O) chi: 1.22303915E+00 +Atom 64 ( H) chi: -2.61517789E+00 +Atom 65 ( H) chi: -2.56541664E+00 +Atom 66 ( O) chi: 1.20883146E+00 +Atom 67 ( H) chi: -2.75501607E+00 +Atom 68 ( H) chi: -2.15667873E+00 +Atom 69 ( O) chi: 1.42793795E+00 +Atom 70 ( H) chi: -2.21751575E+00 +Atom 71 ( H) chi: -2.91670669E+00 +Atom 72 ( O) chi: 1.28727893E+00 +Atom 73 ( H) chi: -2.36097762E+00 +Atom 74 ( H) chi: -2.68205158E+00 +Atom 75 ( O) chi: 1.43861167E+00 +Atom 76 ( H) chi: -2.49302426E+00 +Atom 77 ( H) chi: -2.39620743E+00 +Atom 78 ( O) chi: 1.12937219E+00 +Atom 79 ( H) chi: -2.29738033E+00 +Atom 80 ( H) chi: -2.50375957E+00 +Atom 81 ( O) chi: 1.48527913E+00 +Atom 82 ( H) chi: -2.67790848E+00 +Atom 83 ( H) chi: -2.53868605E+00 +Atom 84 ( O) chi: 1.33453386E+00 +Atom 85 ( H) chi: -2.12561106E+00 +Atom 86 ( H) chi: -2.31251717E+00 +Atom 87 ( O) chi: 1.28894398E+00 +Atom 88 ( H) chi: -2.54353988E+00 +Atom 89 ( H) chi: -2.52503273E+00 +Atom 90 ( O) chi: 1.26297334E+00 +Atom 91 ( H) chi: -2.46194285E+00 +Atom 92 ( H) chi: -2.34834323E+00 +Atom 93 ( O) chi: 1.39800174E+00 +Atom 94 ( H) chi: -2.46172145E+00 +Atom 95 ( H) chi: -2.57431238E+00 +Atom 96 ( O) chi: 1.42565175E+00 +Atom 97 ( H) chi: -2.73360286E+00 +Atom 98 ( H) chi: -2.12287960E+00 +Atom 99 ( O) chi: 1.20288917E+00 +Atom 100 ( H) chi: -2.53338720E+00 +Atom 101 ( H) chi: -2.50512654E+00 +Atom 102 ( O) chi: 1.16136199E+00 +Atom 103 ( H) chi: -2.93940791E+00 +Atom 104 ( H) chi: -2.31766185E+00 +Atom 105 ( O) chi: 1.61921060E+00 +Atom 106 ( H) chi: -2.44515107E+00 +Atom 107 ( H) chi: -2.41048587E+00 +Atom 108 ( O) chi: 1.00028073E+00 +Atom 109 ( H) chi: -2.80763447E+00 +Atom 110 ( H) chi: -2.64192322E+00 +Atom 111 ( O) chi: 1.15516899E+00 +Atom 112 ( H) chi: -2.52418467E+00 +Atom 113 ( H) chi: -2.25960484E+00 +Atom 114 ( O) chi: 1.54336738E+00 +Atom 115 ( H) chi: -2.60250433E+00 +Atom 116 ( H) chi: -2.57257518E+00 +Atom 117 ( O) chi: 1.64911865E+00 +Atom 118 ( H) chi: -2.20883618E+00 +Atom 119 ( H) chi: -2.52671176E+00 +Atom 120 ( O) chi: 1.37212230E+00 +Atom 121 ( H) chi: -2.58696685E+00 +Atom 122 ( H) chi: -2.61399950E+00 +Atom 123 ( O) chi: 1.74997796E+00 +Atom 124 ( H) chi: -2.72614275E+00 +Atom 125 ( H) chi: -2.48079708E+00 +Atom 126 ( O) chi: 1.12812261E+00 +Atom 127 ( H) chi: -2.38855900E+00 +Atom 128 ( H) chi: -2.81949362E+00 +Atom 129 ( O) chi: 1.04775361E+00 +Atom 130 ( H) chi: -2.20247360E+00 +Atom 131 ( H) chi: -2.42180793E+00 +Atom 132 ( O) chi: 1.82691906E+00 +Atom 133 ( H) chi: -2.22104999E+00 +Atom 134 ( H) chi: -2.50867055E+00 +Atom 135 ( O) chi: 1.18907307E+00 +Atom 136 ( H) chi: -2.88053603E+00 +Atom 137 ( H) chi: -2.64353774E+00 +Atom 138 ( O) chi: 1.76276484E+00 +Atom 139 ( H) chi: -2.66339060E+00 +Atom 140 ( H) chi: -2.57897361E+00 +Atom 141 ( O) chi: 1.30311715E+00 +Atom 142 ( H) chi: -2.23344493E+00 +Atom 143 ( H) chi: -2.41418553E+00 +Atom 144 ( O) chi: 1.34707355E+00 +Atom 145 ( H) chi: -2.65919953E+00 +Atom 146 ( H) chi: -2.52758205E+00 +Atom 147 ( O) chi: 1.24167932E+00 +Atom 148 ( H) chi: -2.85395605E+00 +Atom 149 ( H) chi: -2.64808775E+00 +Atom 150 ( O) chi: 1.36183769E+00 +Atom 151 ( H) chi: -2.48649206E+00 +Atom 152 ( H) chi: -2.44232134E+00 +Atom 153 ( O) chi: 1.42563105E+00 +Atom 154 ( H) chi: -2.48905534E+00 +Atom 155 ( H) chi: -2.45189714E+00 +Atom 156 ( O) chi: 1.20867675E+00 +Atom 157 ( H) chi: -2.44246573E+00 +Atom 158 ( H) chi: -2.60263682E+00 +Atom 159 ( O) chi: 1.61124589E+00 +Atom 160 ( H) chi: -2.16436952E+00 +Atom 161 ( H) chi: -2.38227002E+00 +Atom 162 ( O) chi: 1.56887834E+00 +Atom 163 ( H) chi: -2.46014967E+00 +Atom 164 ( H) chi: -2.31262696E+00 +Atom 165 ( O) chi: 9.68249337E-01 +Atom 166 ( H) chi: -2.27290938E+00 +Atom 167 ( H) chi: -2.28912353E+00 +Atom 168 ( O) chi: 1.06690728E+00 +Atom 169 ( H) chi: -2.63763123E+00 +Atom 170 ( H) chi: -2.61079078E+00 +Atom 171 ( O) chi: 1.08071129E+00 +Atom 172 ( H) chi: -2.45422653E+00 +Atom 173 ( H) chi: -2.68118749E+00 +Atom 174 ( O) chi: 1.25375845E+00 +Atom 175 ( H) chi: -1.92942994E+00 +Atom 176 ( H) chi: -2.44712873E+00 +Atom 177 ( O) chi: 1.52226616E+00 +Atom 178 ( H) chi: -2.52474877E+00 +Atom 179 ( H) chi: -2.47109862E+00 +Atom 180 ( O) chi: 1.08061250E+00 +Atom 181 ( H) chi: -2.37957353E+00 +Atom 182 ( H) chi: -2.33174754E+00 +Atom 183 ( O) chi: 9.86672679E-01 +Atom 184 ( H) chi: -2.51963439E+00 +Atom 185 ( H) chi: -2.25632140E+00 +Atom 186 ( O) chi: 1.31444398E+00 +Atom 187 ( H) chi: -2.20696444E+00 +Atom 188 ( H) chi: -2.37371996E+00 +Atom 189 ( O) chi: 1.25983069E+00 +Atom 190 ( H) chi: -2.50443360E+00 +Atom 191 ( H) chi: -2.44891965E+00 +Solve relative error: 9.22648611E-16 +Atom 0 ( O) q: -1.98743413E-01 +Atom 1 ( H) q: 1.02050450E-01 +Atom 2 ( H) q: 1.14180864E-01 +Atom 3 ( O) q: -2.09059258E-01 +Atom 4 ( H) q: 1.29611884E-01 +Atom 5 ( H) q: 1.55175991E-01 +Atom 6 ( O) q: -2.44786284E-01 +Atom 7 ( H) q: 1.26726304E-01 +Atom 8 ( H) q: 1.06697358E-01 +Atom 9 ( O) q: -3.08962317E-01 +Atom 10 ( H) q: 9.35152817E-02 +Atom 11 ( H) q: 1.44958699E-01 +Atom 12 ( O) q: -2.71350391E-01 +Atom 13 ( H) q: 1.17925711E-01 +Atom 14 ( H) q: 1.10435504E-01 +Atom 15 ( O) q: -2.57769712E-01 +Atom 16 ( H) q: 1.18196398E-01 +Atom 17 ( H) q: 1.25715219E-01 +Atom 18 ( O) q: -2.73185994E-01 +Atom 19 ( H) q: 1.35130361E-01 +Atom 20 ( H) q: 1.42115102E-01 +Atom 21 ( O) q: -2.38540530E-01 +Atom 22 ( H) q: 1.17861222E-01 +Atom 23 ( H) q: 1.35039498E-01 +Atom 24 ( O) q: -2.29298716E-01 +Atom 25 ( H) q: 1.43990814E-01 +Atom 26 ( H) q: 1.27544204E-01 +Atom 27 ( O) q: -2.58271698E-01 +Atom 28 ( H) q: 9.21001186E-02 +Atom 29 ( H) q: 1.56983353E-01 +Atom 30 ( O) q: -2.74511542E-01 +Atom 31 ( H) q: 1.34203986E-01 +Atom 32 ( H) q: 1.27812802E-01 +Atom 33 ( O) q: -2.47341210E-01 +Atom 34 ( H) q: 1.13213216E-01 +Atom 35 ( H) q: 1.10843887E-01 +Atom 36 ( O) q: -2.58048224E-01 +Atom 37 ( H) q: 1.53083875E-01 +Atom 38 ( H) q: 1.34188190E-01 +Atom 39 ( O) q: -3.01073603E-01 +Atom 40 ( H) q: 1.16740303E-01 +Atom 41 ( H) q: 8.76097382E-02 +Atom 42 ( O) q: -2.58079322E-01 +Atom 43 ( H) q: 1.36275329E-01 +Atom 44 ( H) q: 1.32357703E-01 +Atom 45 ( O) q: -2.18719687E-01 +Atom 46 ( H) q: 1.11671090E-01 +Atom 47 ( H) q: 1.42000075E-01 +Atom 48 ( O) q: -2.48343682E-01 +Atom 49 ( H) q: 1.16502515E-01 +Atom 50 ( H) q: 1.39204381E-01 +Atom 51 ( O) q: -2.87859946E-01 +Atom 52 ( H) q: 1.38304765E-01 +Atom 53 ( H) q: 1.12539018E-01 +Atom 54 ( O) q: -2.74175524E-01 +Atom 55 ( H) q: 1.12165300E-01 +Atom 56 ( H) q: 1.24441017E-01 +Atom 57 ( O) q: -2.84796355E-01 +Atom 58 ( H) q: 1.34825631E-01 +Atom 59 ( H) q: 1.39782574E-01 +Atom 60 ( O) q: -2.88690321E-01 +Atom 61 ( H) q: 1.28197248E-01 +Atom 62 ( H) q: 9.84364583E-02 +Atom 63 ( O) q: -2.36036191E-01 +Atom 64 ( H) q: 1.34194244E-01 +Atom 65 ( H) q: 1.29858895E-01 +Atom 66 ( O) q: -2.32489956E-01 +Atom 67 ( H) q: 1.44948938E-01 +Atom 68 ( H) q: 9.81287169E-02 +Atom 69 ( O) q: -2.55196259E-01 +Atom 70 ( H) q: 1.05117658E-01 +Atom 71 ( H) q: 1.58967057E-01 +Atom 72 ( O) q: -2.34437050E-01 +Atom 73 ( H) q: 1.15725604E-01 +Atom 74 ( H) q: 1.38485232E-01 +Atom 75 ( O) q: -2.54247825E-01 +Atom 76 ( H) q: 1.25498378E-01 +Atom 77 ( H) q: 1.17587123E-01 +Atom 78 ( O) q: -2.23953373E-01 +Atom 79 ( H) q: 1.09919273E-01 +Atom 80 ( H) q: 1.26481021E-01 +Atom 81 ( O) q: -2.62683938E-01 +Atom 82 ( H) q: 1.38935212E-01 +Atom 83 ( H) q: 1.30019420E-01 +Atom 84 ( O) q: -2.43612626E-01 +Atom 85 ( H) q: 9.84882617E-02 +Atom 86 ( H) q: 1.12849848E-01 +Atom 87 ( O) q: -2.40432510E-01 +Atom 88 ( H) q: 1.26221665E-01 +Atom 89 ( H) q: 1.27117938E-01 +Atom 90 ( O) q: -2.39674152E-01 +Atom 91 ( H) q: 1.20902340E-01 +Atom 92 ( H) q: 1.14376554E-01 +Atom 93 ( O) q: -2.52182468E-01 +Atom 94 ( H) q: 1.21623689E-01 +Atom 95 ( H) q: 1.29424270E-01 +Atom 96 ( O) q: -2.55592867E-01 +Atom 97 ( H) q: 1.47627808E-01 +Atom 98 ( H) q: 9.52049257E-02 +Atom 99 ( O) q: -2.32569954E-01 +Atom 100 ( H) q: 1.25386791E-01 +Atom 101 ( H) q: 1.26059327E-01 +Atom 102 ( O) q: -2.31575895E-01 +Atom 103 ( H) q: 1.55605238E-01 +Atom 104 ( H) q: 1.07983413E-01 +Atom 105 ( O) q: -2.73662497E-01 +Atom 106 ( H) q: 1.25114468E-01 +Atom 107 ( H) q: 1.20103380E-01 +Atom 108 ( O) q: -2.10180915E-01 +Atom 109 ( H) q: 1.50106252E-01 +Atom 110 ( H) q: 1.37084023E-01 +Atom 111 ( O) q: -2.28143828E-01 +Atom 112 ( H) q: 1.26790728E-01 +Atom 113 ( H) q: 1.05229726E-01 +Atom 114 ( O) q: -2.70499857E-01 +Atom 115 ( H) q: 1.32475672E-01 +Atom 116 ( H) q: 1.32733164E-01 +Atom 117 ( O) q: -2.77954662E-01 +Atom 118 ( H) q: 1.05592966E-01 +Atom 119 ( H) q: 1.28568807E-01 +Atom 120 ( O) q: -2.47680964E-01 +Atom 121 ( H) q: 1.31994400E-01 +Atom 122 ( H) q: 1.36083401E-01 +Atom 123 ( O) q: -2.90709842E-01 +Atom 124 ( H) q: 1.44837626E-01 +Atom 125 ( H) q: 1.24082393E-01 +Atom 126 ( O) q: -2.22451186E-01 +Atom 127 ( H) q: 1.16273217E-01 +Atom 128 ( H) q: 1.49388880E-01 +Atom 129 ( O) q: -2.15776923E-01 +Atom 130 ( H) q: 1.00706306E-01 +Atom 131 ( H) q: 1.15477523E-01 +Atom 132 ( O) q: -2.98161906E-01 +Atom 133 ( H) q: 1.04092282E-01 +Atom 134 ( H) q: 1.27021800E-01 +Atom 135 ( O) q: -2.27931700E-01 +Atom 136 ( H) q: 1.56067438E-01 +Atom 137 ( H) q: 1.36267118E-01 +Atom 138 ( O) q: -2.89640930E-01 +Atom 139 ( H) q: 1.39021224E-01 +Atom 140 ( H) q: 1.33415725E-01 +Atom 141 ( O) q: -2.40934014E-01 +Atom 142 ( H) q: 1.07247354E-01 +Atom 143 ( H) q: 1.22296166E-01 +Atom 144 ( O) q: -2.44577154E-01 +Atom 145 ( H) q: 1.39637835E-01 +Atom 146 ( H) q: 1.28801969E-01 +Atom 147 ( O) q: -2.37924668E-01 +Atom 148 ( H) q: 1.52652217E-01 +Atom 149 ( H) q: 1.33787218E-01 +Atom 150 ( O) q: -2.47868410E-01 +Atom 151 ( H) q: 1.25278327E-01 +Atom 152 ( H) q: 1.20996357E-01 +Atom 153 ( O) q: -2.52743309E-01 +Atom 154 ( H) q: 1.27604841E-01 +Atom 155 ( H) q: 1.20279418E-01 +Atom 156 ( O) q: -2.30367591E-01 +Atom 157 ( H) q: 1.21998494E-01 +Atom 158 ( H) q: 1.34257818E-01 +Atom 159 ( O) q: -2.69726424E-01 +Atom 160 ( H) q: 1.00915418E-01 +Atom 161 ( H) q: 1.16255386E-01 +Atom 162 ( O) q: -2.66377512E-01 +Atom 163 ( H) q: 1.25383914E-01 +Atom 164 ( H) q: 1.17064531E-01 +Atom 165 ( O) q: -2.05135785E-01 +Atom 166 ( H) q: 1.05544664E-01 +Atom 167 ( H) q: 1.09484251E-01 +Atom 168 ( O) q: -2.10664084E-01 +Atom 169 ( H) q: 1.35347563E-01 +Atom 170 ( H) q: 1.35702961E-01 +Atom 171 ( O) q: -2.20639753E-01 +Atom 172 ( H) q: 1.20480023E-01 +Atom 173 ( H) q: 1.36448495E-01 +Atom 174 ( O) q: -2.35799034E-01 +Atom 175 ( H) q: 8.06704679E-02 +Atom 176 ( H) q: 1.17521245E-01 +Atom 177 ( O) q: -2.58888228E-01 +Atom 178 ( H) q: 1.29254664E-01 +Atom 179 ( H) q: 1.26549875E-01 +Atom 180 ( O) q: -2.23057929E-01 +Atom 181 ( H) q: 1.13046935E-01 +Atom 182 ( H) q: 1.07703193E-01 +Atom 183 ( O) q: -2.10176738E-01 +Atom 184 ( H) q: 1.25177331E-01 +Atom 185 ( H) q: 1.07292425E-01 +Atom 186 ( O) q: -2.42698297E-01 +Atom 187 ( H) q: 1.01495222E-01 +Atom 188 ( H) q: 1.15979898E-01 +Atom 189 ( O) q: -2.35691200E-01 +Atom 190 ( H) q: 1.25039359E-01 +Atom 191 ( H) q: 1.23541506E-01 +Total charge: 2.81719092E-15 (ref: 0.00000000E+00) +Electrostatic energy: -7.96430537E-02 +Atom 0 ( O) energy: -2.00983557E+00 +Atom 1 ( H) energy: 3.66326424E-02 +Atom 2 ( H) energy: 2.07096667E-01 +Atom 3 ( O) energy: -2.65552928E+00 +Atom 4 ( H) energy: 1.66735898E+00 +Atom 5 ( H) energy: 2.17195724E+00 +Atom 6 ( O) energy: -2.59836570E+00 +Atom 7 ( H) energy: 1.09841238E+00 +Atom 8 ( H) energy: -3.90382506E-01 +Atom 9 ( O) energy: -2.57945112E+00 +Atom 10 ( H) energy: 8.78433636E-01 +Atom 11 ( H) energy: 1.73873019E+00 +Atom 12 ( O) energy: -3.32087830E+00 +Atom 13 ( H) energy: 7.93374497E-01 +Atom 14 ( H) energy: 2.16683794E-01 +Atom 15 ( O) energy: -3.12279686E+00 +Atom 16 ( H) energy: 1.72845694E+00 +Atom 17 ( H) energy: 1.53739677E+00 +Atom 18 ( O) energy: -2.78596920E+00 +Atom 19 ( H) energy: 1.81794288E+00 +Atom 20 ( H) energy: 1.41754521E+00 +Atom 21 ( O) energy: -2.42769503E+00 +Atom 22 ( H) energy: 9.64474054E-01 +Atom 23 ( H) energy: 1.48823999E+00 +Atom 24 ( O) energy: -2.76990036E+00 +Atom 25 ( H) energy: 1.91678869E+00 +Atom 26 ( H) energy: 1.97783010E+00 +Atom 27 ( O) energy: -2.78762868E+00 +Atom 28 ( H) energy: 2.12488628E-01 +Atom 29 ( H) energy: 1.91201083E+00 +Atom 30 ( O) energy: -3.16556639E+00 +Atom 31 ( H) energy: 1.63946306E+00 +Atom 32 ( H) energy: 1.19781454E+00 +Atom 33 ( O) energy: -3.60511631E+00 +Atom 34 ( H) energy: 8.40523943E-01 +Atom 35 ( H) energy: 1.10339288E+00 +Atom 36 ( O) energy: -2.98081719E+00 +Atom 37 ( H) energy: 1.67989041E+00 +Atom 38 ( H) energy: 1.48200287E+00 +Atom 39 ( O) energy: -3.44572481E+00 +Atom 40 ( H) energy: 1.05111972E+00 +Atom 41 ( H) energy: -1.34630274E-01 +Atom 42 ( O) energy: -3.78291426E+00 +Atom 43 ( H) energy: 1.55169954E+00 +Atom 44 ( H) energy: 1.26026082E+00 +Atom 45 ( O) energy: -3.06117227E+00 +Atom 46 ( H) energy: 3.60316988E-01 +Atom 47 ( H) energy: 1.59263268E+00 +Atom 48 ( O) energy: -3.18424705E+00 +Atom 49 ( H) energy: 9.46721429E-01 +Atom 50 ( H) energy: 1.77868184E+00 +Atom 51 ( O) energy: -2.96195597E+00 +Atom 52 ( H) energy: 1.68163502E+00 +Atom 53 ( H) energy: 7.21121418E-01 +Atom 54 ( O) energy: -3.32608984E+00 +Atom 55 ( H) energy: 1.54371449E+00 +Atom 56 ( H) energy: 1.53759603E+00 +Atom 57 ( O) energy: -2.80545009E+00 +Atom 58 ( H) energy: 1.48751136E+00 +Atom 59 ( H) energy: 1.46817056E+00 +Atom 60 ( O) energy: -3.39321311E+00 +Atom 61 ( H) energy: 1.43279494E+00 +Atom 62 ( H) energy: 1.05332915E+00 +Atom 63 ( O) energy: -3.65022491E+00 +Atom 64 ( H) energy: 1.68812584E+00 +Atom 65 ( H) energy: 1.39869682E+00 +Atom 66 ( O) energy: -2.69537338E+00 +Atom 67 ( H) energy: 1.67151588E+00 +Atom 68 ( H) energy: 6.14077178E-01 +Atom 69 ( O) energy: -2.94642641E+00 +Atom 70 ( H) energy: 2.86394546E-01 +Atom 71 ( H) energy: 1.84067744E+00 +Atom 72 ( O) energy: -2.88338979E+00 +Atom 73 ( H) energy: -9.90398452E-02 +Atom 74 ( H) energy: 1.55287627E+00 +Atom 75 ( O) energy: -3.69059666E+00 +Atom 76 ( H) energy: 1.43140949E+00 +Atom 77 ( H) energy: 1.48309035E+00 +Atom 78 ( O) energy: -2.98525628E+00 +Atom 79 ( H) energy: 3.62171576E-01 +Atom 80 ( H) energy: 1.64231853E+00 +Atom 81 ( O) energy: -3.42413904E+00 +Atom 82 ( H) energy: 1.81128196E+00 +Atom 83 ( H) energy: 1.20673026E+00 +Atom 84 ( O) energy: -2.50625644E+00 +Atom 85 ( H) energy: -1.95940703E-01 +Atom 86 ( H) energy: 8.12418651E-01 +Atom 87 ( O) energy: -2.92784266E+00 +Atom 88 ( H) energy: 1.04888673E+00 +Atom 89 ( H) energy: 9.88649785E-01 +Atom 90 ( O) energy: -2.73060131E+00 +Atom 91 ( H) energy: 7.28751557E-01 +Atom 92 ( H) energy: 1.10916225E+00 +Atom 93 ( O) energy: -3.31570673E+00 +Atom 94 ( H) energy: 4.25095165E-01 +Atom 95 ( H) energy: 1.18545326E+00 +Atom 96 ( O) energy: -2.97154321E+00 +Atom 97 ( H) energy: 1.62955785E+00 +Atom 98 ( H) energy: 3.99270768E-01 +Atom 99 ( O) energy: -2.51639924E+00 +Atom 100 ( H) energy: 1.17606100E+00 +Atom 101 ( H) energy: 1.51269748E+00 +Atom 102 ( O) energy: -2.84685013E+00 +Atom 103 ( H) energy: 1.75924278E+00 +Atom 104 ( H) energy: 1.21504163E+00 +Atom 105 ( O) energy: -3.41473888E+00 +Atom 106 ( H) energy: 1.07420831E+00 +Atom 107 ( H) energy: 1.26098001E+00 +Atom 108 ( O) energy: -2.65147782E+00 +Atom 109 ( H) energy: 1.77635668E+00 +Atom 110 ( H) energy: 1.96024965E+00 +Atom 111 ( O) energy: -2.50025578E+00 +Atom 112 ( H) energy: 7.26522761E-01 +Atom 113 ( H) energy: 7.79732431E-01 +Atom 114 ( O) energy: -2.92250506E+00 +Atom 115 ( H) energy: 1.35211779E+00 +Atom 116 ( H) energy: 1.37278859E+00 +Atom 117 ( O) energy: -3.26314028E+00 +Atom 118 ( H) energy: 7.00554108E-01 +Atom 119 ( H) energy: 1.23808239E+00 +Atom 120 ( O) energy: -2.77990707E+00 +Atom 121 ( H) energy: 1.71846061E+00 +Atom 122 ( H) energy: 1.34600289E+00 +Atom 123 ( O) energy: -2.58715639E+00 +Atom 124 ( H) energy: 1.44278158E+00 +Atom 125 ( H) energy: 1.17186583E+00 +Atom 126 ( O) energy: -2.49676324E+00 +Atom 127 ( H) energy: 8.41974209E-01 +Atom 128 ( H) energy: 1.70294369E+00 +Atom 129 ( O) energy: -2.15433103E+00 +Atom 130 ( H) energy: 5.37052377E-01 +Atom 131 ( H) energy: 4.19825403E-01 +Atom 132 ( O) energy: -3.04561634E+00 +Atom 133 ( H) energy: 6.58866383E-01 +Atom 134 ( H) energy: 1.39147060E+00 +Atom 135 ( O) energy: -3.39707006E+00 +Atom 136 ( H) energy: 1.88046333E+00 +Atom 137 ( H) energy: 1.71361291E+00 +Atom 138 ( O) energy: -2.52716657E+00 +Atom 139 ( H) energy: 1.41096810E+00 +Atom 140 ( H) energy: 1.37751455E+00 +Atom 141 ( O) energy: -2.86489329E+00 +Atom 142 ( H) energy: -4.48382695E-01 +Atom 143 ( H) energy: 7.98628246E-01 +Atom 144 ( O) energy: -3.41687515E+00 +Atom 145 ( H) energy: 1.70140578E+00 +Atom 146 ( H) energy: 1.21434609E+00 +Atom 147 ( O) energy: -2.90222444E+00 +Atom 148 ( H) energy: 1.54692551E+00 +Atom 149 ( H) energy: 1.37703880E+00 +Atom 150 ( O) energy: -3.36348478E+00 +Atom 151 ( H) energy: 9.50962708E-01 +Atom 152 ( H) energy: 1.52304738E+00 +Atom 153 ( O) energy: -3.31494905E+00 +Atom 154 ( H) energy: 1.44610569E+00 +Atom 155 ( H) energy: 1.06517800E+00 +Atom 156 ( O) energy: -3.01803401E+00 +Atom 157 ( H) energy: 1.14026314E+00 +Atom 158 ( H) energy: 1.67263096E+00 +Atom 159 ( O) energy: -3.71502961E+00 +Atom 160 ( H) energy: 3.47449719E-01 +Atom 161 ( H) energy: 1.64838327E+00 +Atom 162 ( O) energy: -3.41092181E+00 +Atom 163 ( H) energy: 1.16122372E+00 +Atom 164 ( H) energy: 6.71246491E-01 +Atom 165 ( O) energy: -2.55071927E+00 +Atom 166 ( H) energy: 1.80474421E+00 +Atom 167 ( H) energy: 1.26077757E+00 +Atom 168 ( O) energy: -3.15690762E+00 +Atom 169 ( H) energy: 1.45258029E+00 +Atom 170 ( H) energy: 1.19229493E+00 +Atom 171 ( O) energy: -2.22644719E+00 +Atom 172 ( H) energy: 4.86999588E-01 +Atom 173 ( H) energy: 2.17313215E+00 +Atom 174 ( O) energy: -2.20430888E+00 +Atom 175 ( H) energy: 2.16054711E-02 +Atom 176 ( H) energy: 1.05675729E+00 +Atom 177 ( O) energy: -3.12870940E+00 +Atom 178 ( H) energy: 1.02618592E+00 +Atom 179 ( H) energy: 1.39494177E+00 +Atom 180 ( O) energy: -2.36855686E+00 +Atom 181 ( H) energy: 1.32607777E+00 +Atom 182 ( H) energy: 8.48349715E-01 +Atom 183 ( O) energy: -1.85357349E+00 +Atom 184 ( H) energy: 1.26068534E+00 +Atom 185 ( H) energy: 2.56420136E-01 +Atom 186 ( O) energy: -2.77874367E+00 +Atom 187 ( H) energy: 8.79645645E-01 +Atom 188 ( H) energy: 6.54536888E-01 +Atom 189 ( O) energy: -2.56017334E+00 +Atom 190 ( H) energy: 1.60551321E+00 +Atom 191 ( H) energy: 7.60311334E-01 + +------------------------------------------------------------------------------- +NNP energy: -4.89426192E+03 + +NNP forces: + 1 O -6.81436416E-02 1.57857493E+00 6.45271444E-01 + 2 H -7.03311046E-01 -2.00697616E+00 -1.25398879E+00 + 3 H 9.89417758E-01 -1.71478966E+00 -3.92712083E+00 + 4 O -1.21437154E+00 7.90605085E-01 -9.71517412E-01 + 5 H -1.58485021E+00 -2.23424666E+00 4.95057566E-01 + 6 H 1.63992053E+00 1.70922929E+00 -1.11451398E+00 + 7 O 9.43123531E-01 1.19347232E+00 1.02664997E+00 + 8 H -9.85197267E-01 -2.71148369E+00 7.91723528E-01 + 9 H 4.56135575E-01 -1.81784201E+00 4.86530179E-01 + 10 O -1.31696450E+00 2.96201861E+00 -3.04133138E+00 + 11 H 1.47378046E+00 -2.85264899E+00 3.62190596E+00 + 12 H 1.21376275E+00 -1.03136381E+00 6.31465648E-01 + 13 O 4.12565038E-02 -4.92054574E-01 -2.38947868E-01 + 14 H 1.74226910E-01 -5.13610897E-02 -4.90848480E-01 + 15 H -1.79340451E-01 1.08783048E+00 4.11223359E-01 + 16 O -1.37371809E+00 -1.94108575E+00 2.34210415E+00 + 17 H -1.20414506E+00 7.25641656E-01 -1.53511633E+00 + 18 H 8.92909088E-01 6.08510820E-01 -8.04449771E-01 + 19 O -1.23891407E+00 -2.01265975E+00 2.38212471E+00 + 20 H 4.62611472E-01 8.37555538E-01 -1.89697304E+00 + 21 H 1.06743413E+00 1.35041434E+00 -9.74786955E-01 + 22 O 1.16445940E+00 -4.15340725E-01 1.62549248E+00 + 23 H -1.49990876E+00 1.27115323E+00 8.06090754E-01 + 24 H -7.19821022E-02 -1.25047040E-01 -9.70406582E-01 + 25 O 5.98694984E-01 -6.16487991E-01 -9.69655132E-01 + 26 H 2.45126062E+00 1.04320264E+00 3.79161792E-01 + 27 H -1.50589888E+00 -7.39040634E-01 -1.90282596E+00 + 28 O 1.74544816E+00 -2.06037959E+00 9.52290835E-01 + 29 H -1.60137929E+00 -4.62950509E-01 1.63504039E+00 + 30 H -1.37616636E+00 1.39853323E+00 -1.01461891E+00 + 31 O 4.25980088E-01 1.55958447E+00 2.24088092E+00 + 32 H -3.34773677E-01 -2.26857053E+00 -1.86932179E+00 + 33 H -1.59536036E-01 -2.46707165E-01 -2.72749798E-02 + 34 O 2.88382654E+00 -6.31734835E+00 2.09990478E+00 + 35 H -4.47030147E-01 3.74634566E+00 -3.50481285E+00 + 36 H 1.04514136E-01 4.20248935E+00 1.12893238E+00 + 37 O 3.56096877E+00 3.62784275E-01 -1.50560262E+00 + 38 H -2.92042006E-01 -8.89278168E-01 5.35441861E-01 + 39 H -1.66089530E+00 -7.31810045E-01 4.42087598E-01 + 40 O 8.11651140E-01 3.45842874E+00 -4.04846942E+00 + 41 H 2.53942088E-01 -7.92089781E-01 3.40795051E-01 + 42 H -2.48647949E-01 -1.53293200E+00 1.71371602E+00 + 43 O 6.95390991E-01 -2.51671373E-01 -2.02750959E-01 + 44 H 2.28247655E-01 5.06322433E-01 -5.73657297E-01 + 45 H 4.17979655E-01 1.33391534E-01 3.08027499E-01 + 46 O -1.56703813E+00 -1.46992290E+00 -2.50421592E+00 + 47 H -2.31133165E+00 -1.03022771E+00 2.05594148E+00 + 48 H 2.10703850E+00 3.11625259E+00 1.03115000E+00 + 49 O -1.87247909E+00 1.37285689E+00 -3.59968440E-01 + 50 H 2.58483818E-01 5.96989253E-01 -5.05593007E-01 + 51 H 9.92856391E-01 -1.97915297E+00 1.51768861E+00 + 52 O -1.17143313E+00 2.71903499E-01 -9.73438848E-01 + 53 H 3.08313454E-01 -4.31173073E-01 6.42421233E-02 + 54 H -2.79823434E-01 -1.05929295E-01 6.54407235E-01 + 55 O -2.75559589E-01 -3.86935895E+00 -5.85435733E-01 + 56 H 4.41124156E-01 1.78415575E+00 -1.60996413E+00 + 57 H -1.48326115E-01 1.63689586E+00 1.90690658E+00 + 58 O 3.33497429E+00 1.16850201E+00 7.61913864E-01 + 59 H -1.60131782E+00 5.18077530E-01 -5.13994868E-01 + 60 H -9.75508746E-01 -8.04712410E-01 -4.09374252E-01 + 61 O 1.79209604E+00 -1.06440011E+00 1.24077572E+00 + 62 H 7.05079845E-01 -1.95507715E-01 -2.06034276E-01 + 63 H -2.64583598E+00 1.80894316E+00 -7.07409033E-01 + 64 O 2.93276681E+00 -2.24492893E+00 9.92093113E-01 + 65 H -2.78669959E+00 1.98012496E+00 -4.98446467E-01 + 66 H -4.00029650E-01 -8.46856849E-01 -4.32336860E-01 + 67 O -3.28511080E-01 -8.15090216E-03 9.29244000E-01 + 68 H 1.67891390E+00 1.62526262E-01 8.19801746E-02 + 69 H -3.80321939E-01 -3.83824515E-01 -1.41451459E+00 + 70 O 3.33158362E+00 -5.46673871E-01 2.19735834E+00 + 71 H -4.88680271E+00 1.44362465E+00 -1.53674694E+00 + 72 H 2.70927527E-01 -1.15534841E+00 1.02641696E+00 + 73 O 1.48953665E+00 -4.12520845E+00 1.99706951E+00 + 74 H -2.07594898E+00 1.36749465E+00 1.35901509E+00 + 75 H 1.74641638E+00 3.04624699E+00 -1.60883909E+00 + 76 O 1.18389358E+00 -4.90788649E-01 8.94448353E-01 + 77 H -1.08942332E+00 6.76504103E-01 -4.79043439E-01 + 78 H -5.44478736E-01 -2.28381285E-01 -2.94401528E-01 + 79 O 2.81430783E+00 2.44343799E+00 -3.66420110E+00 + 80 H -1.80289684E+00 -3.13435729E+00 -2.49891600E-01 + 81 H -2.97520747E+00 4.41021587E-01 2.97494495E+00 + 82 O 7.95668590E-01 5.55486902E-01 -1.03559213E+00 + 83 H -1.81668825E+00 4.72040142E-01 8.41302715E-01 + 84 H -6.93948759E-01 1.79986135E-01 4.35197759E-02 + 85 O 5.78928339E-01 -4.09804174E-01 -1.01910697E+00 + 86 H 1.46794961E+00 3.05230097E-01 -6.61231151E-01 + 87 H -1.33531185E+00 -3.54299527E-01 -3.52467976E-02 + 88 O 1.27368137E+00 4.68523281E-01 9.64365021E-02 + 89 H -8.19651295E-01 5.22292935E-01 -4.57401322E-02 + 90 H -1.84080128E+00 2.51318575E-01 4.81025661E-01 + 91 O 1.11329616E+00 -7.52168792E-01 -1.85799762E+00 + 92 H -4.66002807E-01 4.53575768E-02 5.99553995E-01 + 93 H -1.53557976E+00 -3.27101564E-02 -4.29467723E-01 + 94 O 8.87825548E-01 7.17868322E-01 4.57749873E+00 + 95 H -9.43890527E-01 2.79051008E+00 -2.29766192E+00 + 96 H 9.22549979E-01 -8.27307140E-01 -1.46122476E+00 + 97 O -1.48990784E+00 1.86097160E+00 -1.85968794E+00 + 98 H 9.24361720E-01 -1.85184648E+00 1.87601887E+00 + 99 H 3.54584017E-01 -2.27486781E-02 1.22483971E-01 + 100 O -1.36344108E+00 -2.17463148E-01 3.12719732E+00 + 101 H -3.15310008E+00 5.27316238E-01 -2.01372239E+00 + 102 H 2.84220807E+00 -8.59986681E-01 -3.09138285E+00 + 103 O 1.58916082E+00 -4.09977782E-01 2.22274112E+00 + 104 H 1.41051868E-01 4.15317219E-01 1.41669434E-03 + 105 H -6.98850851E-01 7.75905566E-01 -4.42622152E-01 + 106 O -2.60868295E+00 2.93517244E-01 2.31475310E+00 + 107 H 3.74946235E+00 6.55346930E-01 -3.88898855E+00 + 108 H -7.35052661E-01 -3.87750654E-01 1.54861755E-01 + 109 O -1.46680227E-01 -3.99323509E-01 -3.30413129E+00 + 110 H -1.77064988E+00 1.22234446E+00 2.50519633E+00 + 111 H 2.17362036E+00 2.95156409E+00 1.88860419E+00 + 112 O -8.28600975E-01 2.57127682E+00 -5.55707820E-01 + 113 H 1.64290625E+00 -7.55178375E-01 4.92864748E-01 + 114 H -1.10849915E+00 -4.35778493E+00 1.70613250E-01 + 115 O 1.56308112E+00 -1.56365100E+00 -1.41115173E+00 + 116 H -1.43564257E+00 5.11551657E-01 -2.08430995E-01 + 117 H -8.71181552E-01 1.49888568E+00 5.30925582E-01 + 118 O 1.29525238E+00 -6.30083418E-01 -1.88309772E+00 + 119 H -3.07710457E+00 3.72475493E-01 9.06532419E-01 + 120 H 3.78528783E-01 2.36770066E-01 1.27393178E-01 + 121 O -3.41387101E+00 -1.69279264E+00 3.27940924E-01 + 122 H 2.46342238E+00 3.68125907E+00 -2.44942372E-01 + 123 H 7.15085739E-01 1.41766662E+00 1.38074237E+00 + 124 O 1.95015086E+00 -5.49112131E-01 2.48722033E-02 + 125 H -6.74188645E-01 4.08677244E-01 4.46405344E-01 + 126 H -2.13328257E+00 5.77568596E-01 2.08140077E-01 + 127 O -2.06270005E-02 -1.79375672E+00 1.94588689E+00 + 128 H 3.04717619E+00 1.38532171E+00 5.49305145E-01 + 129 H -2.06149673E-01 2.45920229E+00 -4.65034663E-01 + 130 O -3.27350990E+00 1.63321407E+00 -1.19737140E+00 + 131 H 3.39508993E-01 4.13876517E-01 2.14720376E+00 + 132 H 4.56562511E+00 -3.44044892E+00 9.42599256E-01 + 133 O -4.55184854E-01 -2.04349925E+00 2.29473345E+00 + 134 H 2.61061590E-01 1.21418198E+00 -4.11686613E+00 + 135 H -3.10631254E+00 1.69702852E+00 1.12529458E+00 + 136 O -2.55135397E+00 -1.37837364E+00 -4.23254733E-01 + 137 H 5.60981393E-01 1.96795607E-01 -9.82897487E-02 + 138 H 1.10649845E+00 8.15395827E-01 9.41410931E-01 + 139 O -1.74809247E+00 1.81093431E+00 -8.75408498E-01 + 140 H 1.03929639E+00 -9.24964361E-01 4.07985130E-01 + 141 H 1.71524753E+00 -1.56822012E+00 1.14994567E+00 + 142 O -1.55346934E+00 6.77847872E-01 1.04566364E+00 + 143 H -2.32509264E+00 -1.88622751E+00 -7.77425943E-01 + 144 H 1.79667628E+00 -1.43192677E+00 -3.33131712E+00 + 145 O -9.65865947E-01 1.15312886E+00 -1.75735749E+00 + 146 H 1.36773094E-01 -1.07344597E+00 7.72606660E-01 + 147 H 4.39198214E-01 -6.60223021E-01 2.66609871E-01 + 148 O -2.41635287E+00 -8.33533279E-01 1.71649981E+00 + 149 H 1.34373390E+00 -2.94750436E-01 -5.55610118E-01 + 150 H 8.50619543E-01 1.40850616E+00 4.83611401E-01 + 151 O 5.91531387E-01 2.05490709E+00 -2.02871710E+00 + 152 H -2.04855088E+00 2.10634603E-01 1.31141162E+00 + 153 H 1.93391043E+00 -2.73418215E+00 -6.60448880E-01 + 154 O 9.14198416E-01 2.46051783E+00 5.71734731E-01 + 155 H -1.07133885E-01 -2.46316120E+00 -3.13770678E-01 + 156 H 2.04546285E-02 -9.21263544E-01 -1.10994652E+00 + 157 O 4.47679700E+00 -1.15307797E+00 -2.81238370E+00 + 158 H -1.78646453E+00 -3.45686773E+00 -8.67463947E-01 + 159 H -3.95805365E+00 7.26043441E-01 3.56297480E+00 + 160 O 2.36145743E+00 2.02306135E+00 9.41671075E-01 + 161 H -9.56136577E-02 -4.03850252E-01 -8.49617191E-01 + 162 H -3.32128045E-01 -2.62221807E+00 -1.69562741E-01 + 163 O 1.91794812E+00 -3.24653610E+00 4.55880893E+00 + 164 H -1.76194856E-01 2.25376543E+00 1.76456820E+00 + 165 H 1.07851895E-01 2.65950401E+00 -6.78414872E+00 + 166 O -1.56001223E+00 1.31472178E+00 -2.96043397E+00 + 167 H 6.96770100E-01 -4.65128217E-02 -6.80375125E-02 + 168 H 1.24309237E+00 -9.31557173E-01 7.38285307E-01 + 169 O -1.83846777E+00 5.33691468E-03 3.06708630E+00 + 170 H 3.32646368E-02 9.82664898E-01 1.63898733E+00 + 171 H 1.01565624E+00 -2.52336484E+00 -3.39778415E+00 + 172 O 1.74671318E+00 -1.03638283E+00 -2.91214224E+00 + 173 H -1.61690389E+00 -4.60804914E-01 2.24062966E+00 + 174 H 5.48221379E-02 4.29499996E+00 2.27032270E+00 + 175 O 2.73771926E+00 1.16038321E+00 3.42803847E+00 + 176 H 1.14435455E-01 8.14588362E-01 9.04146516E-02 + 177 H -1.73478369E+00 6.82980941E-01 -3.35259151E+00 + 178 O -6.96580298E-02 -1.97148048E+00 9.82943388E-01 + 179 H 7.04594788E-01 1.53279971E+00 -5.59549117E-01 + 180 H 1.26127039E+00 1.21237363E+00 1.25417774E+00 + 181 O -2.40431798E+00 -2.13799079E+00 3.66775664E-01 + 182 H 1.63179669E+00 -2.41369916E+00 -1.10367618E+00 + 183 H -6.74311000E-01 9.91009033E-01 -9.37733550E-01 + 184 O -1.99047942E+00 -5.52099222E+00 1.87123738E+00 + 185 H 5.73934306E+00 4.48732063E+00 4.31657962E-01 + 186 H -1.97509292E+00 2.69128481E+00 -1.33512742E+00 + 187 O 8.03052836E-01 -2.25755288E-01 4.58739252E+00 + 188 H -8.29218886E-01 1.85983243E+00 -6.76909140E-01 + 189 H -2.24312890E-01 -1.63298764E+00 -2.78070632E+00 + 190 O -1.32359876E+00 -4.05219635E+00 -1.63442356E-01 + 191 H -8.42673411E-01 2.25994432E+00 3.42945028E+00 + 192 H 2.13967390E+00 1.59652793E+00 -5.12375504E-01 +------------------------------------------------------------------------------- +Writing output files... + - energy.out + - nnatoms.out + - nnforces.out +Writing structure with NNP prediction to "output.data". +Finished. +******************************************************************************* diff --git a/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/output.data b/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/output.data new file mode 100644 index 0000000000..b0e1201590 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/output.data @@ -0,0 +1,200 @@ +begin +comment Values for ['energy', 'charge', 'force of atom'] were set to default values +lattice 2.3488727120000000E+01 0.0000000000000000E+00 0.0000000000000000E+00 +lattice 0.0000000000000000E+00 2.3488727120000000E+01 0.0000000000000000E+00 +lattice 0.0000000000000000E+00 0.0000000000000000E+00 2.3488727120000000E+01 +atom 2.0304918120000000E+01 1.2036463120000002E+01 1.9531799999999999E-01 O -1.9874341297626835E-01 0.0000000000000000E+00 -6.8143641576833960E-02 1.5785749325139879E+00 6.4527144402993675E-01 +atom 1.9700255120000001E+01 1.0286042000000000E+01 5.7179300000000000E-01 H 1.0205045036816054E-01 0.0000000000000000E+00 -7.0331104616991302E-01 -2.0069761595936155E+00 -1.2539887858340659E+00 +atom 2.1009248119999999E+01 1.2811504120000000E+01 1.7683070000000001E+00 H 1.1418086437025522E-01 0.0000000000000000E+00 9.8941775825809930E-01 -1.7147896607753057E+00 -3.9271208251647813E+00 +atom 1.8042954119999997E+01 2.2429598120000001E+01 2.3451588120000000E+01 O -2.0905925808043530E-01 0.0000000000000000E+00 -1.2143715372853221E+00 7.9060508479696567E-01 -9.7151741241838219E-01 +atom 1.7360224120000002E+01 2.0772076120000001E+01 2.2853624119999999E+01 H 1.2961188362079337E-01 0.0000000000000000E+00 -1.5848502063210963E+00 -2.2342466561854755E+00 4.9505756646111559E-01 +atom 1.9389503120000001E+01 2.3021133119999998E+01 2.2265014120000000E+01 H 1.5517599121637010E-01 0.0000000000000000E+00 1.6399205295247483E+00 1.7092292949374568E+00 -1.1145139750549591E+00 +atom 1.9462741120000000E+01 2.0739459999999998E+00 1.0249672000000000E+01 O -2.4478628432640545E-01 0.0000000000000000E+00 9.4312353115325165E-01 1.1934723173587229E+00 1.0266499715594504E+00 +atom 1.8372006119999998E+01 7.7177700000000005E-01 9.4215920000000004E+00 H 1.2672630386508874E-01 0.0000000000000000E+00 -9.8519726711183986E-01 -2.7114836880870441E+00 7.9172352843343918E-01 +atom 1.9313683120000000E+01 3.7084700000000002E+00 9.3130959999999998E+00 H 1.0669735766844296E-01 0.0000000000000000E+00 4.5613557497830698E-01 -1.8178420080799025E+00 4.8653017898198625E-01 +atom 2.1432401120000002E+01 1.7878873120000002E+01 1.8130218119999999E+01 O -3.0896231703263838E-01 0.0000000000000000E+00 -1.3169645037320432E+00 2.9620186146492808E+00 -3.0413313797536001E+00 +atom 2.2548154120000000E+01 1.6763768120000002E+01 1.9170746120000000E+01 H 9.3515281654655058E-02 0.0000000000000000E+00 1.4737804606221132E+00 -2.8526489853694406E+00 3.6219059577540298E+00 +atom 1.9686842120000001E+01 1.7875235119999999E+01 1.8854149119999999E+01 H 1.4495869942905723E-01 0.0000000000000000E+00 1.2137627455635456E+00 -1.0313638069326565E+00 6.3146564773024083E-01 +atom 1.4613290120000000E+01 3.4009399999999999E+00 1.5759029119999999E+01 O -2.7135039128736105E-01 0.0000000000000000E+00 4.1256503826314649E-02 -4.9205457432406124E-01 -2.3894786839343393E-01 +atom 1.3534810120000000E+01 2.8324080000000000E+00 1.7202884120000000E+01 H 1.1792571054148257E-01 0.0000000000000000E+00 1.7422690964322848E-01 -5.1361089675442770E-02 -4.9084847995844855E-01 +atom 1.6277749119999999E+01 2.5087079999999999E+00 1.5826587120000003E+01 H 1.1043550410706141E-01 0.0000000000000000E+00 -1.7934045060712847E-01 1.0878304810562527E+00 4.1122335890385969E-01 +atom 1.5712555120000001E+01 8.9952930000000002E+00 1.6714936120000001E+01 O -2.5776971234720708E-01 0.0000000000000000E+00 -1.3737180913463209E+00 -1.9410857456975597E+00 2.3421041460510721E+00 +atom 1.4770154120000001E+01 9.7323880000000003E+00 1.5252188120000000E+01 H 1.1819639767028886E-01 0.0000000000000000E+00 -1.2041450556081301E+00 7.2564165562501470E-01 -1.5351163268027224E+00 +atom 1.7569825120000001E+01 9.0877780000000001E+00 1.6378693120000001E+01 H 1.2571521858511708E-01 0.0000000000000000E+00 8.9290908751363307E-01 6.0851081957405107E-01 -8.0444977076878244E-01 +atom 1.8849124120000003E+01 1.3219122119999998E+01 1.6356680120000000E+01 O -2.7318599428374024E-01 0.0000000000000000E+00 -1.2389140661671989E+00 -2.0126597456068982E+00 2.3821247143415443E+00 +atom 1.7889436119999999E+01 1.3965834119999998E+01 1.4910138120000001E+01 H 1.3513036050656788E-01 0.0000000000000000E+00 4.6261147159671140E-01 8.3755553776125014E-01 -1.8969730368640285E+00 +atom 2.0651201120000000E+01 1.3782003120000002E+01 1.6274526120000001E+01 H 1.4211510244730033E-01 0.0000000000000000E+00 1.0674341330006920E+00 1.3504143437317140E+00 -9.7478695486775258E-01 +atom 6.2434979999999989E+00 1.1834809119999999E+01 9.2146489999999996E+00 O -2.3854053046989063E-01 0.0000000000000000E+00 1.1644593963265342E+00 -4.1534072455112275E-01 1.6254924838486691E+00 +atom 5.1173880000000000E+00 1.2339356120000000E+01 1.0645863000000000E+01 H 1.1786122165756104E-01 0.0000000000000000E+00 -1.4999087561189277E+00 1.2711532326002410E+00 8.0609075362722449E-01 +atom 7.6629940000000003E+00 1.0775380999999999E+01 9.8733350000000009E+00 H 1.3503949816705221E-01 0.0000000000000000E+00 -7.1982102237136372E-02 -1.2504703959817273E-01 -9.7040658179308248E-01 +atom 1.1668059000000000E+01 8.4650429999999997E+00 6.4053649999999998E+00 O -2.2929871601820662E-01 0.0000000000000000E+00 5.9869498434913682E-01 -6.1648799104936658E-01 -9.6965513229637601E-01 +atom 1.3289344120000001E+01 9.3894099999999998E+00 6.7024840000000001E+00 H 1.4399081399080449E-01 0.0000000000000000E+00 2.4512606240436510E+00 1.0432026396761955E+00 3.7916179164876440E-01 +atom 1.0493207000000000E+01 9.5585349999999991E+00 5.4078330000000001E+00 H 1.2754420384826343E-01 0.0000000000000000E+00 -1.5058988791961054E+00 -7.3904063389260410E-01 -1.9028259645910437E+00 +atom 1.8843106119999998E+01 1.0957140000000001E+01 5.4246119999999998E+00 O -2.5827169762925423E-01 0.0000000000000000E+00 1.7454481603984437E+00 -2.0603795893070678E+00 9.5229083470630571E-01 +atom 2.0114311120000000E+01 1.0787292000000001E+01 4.0367179999999996E+00 H 9.2100118587535182E-02 0.0000000000000000E+00 -1.6013792926870811E+00 -4.6295050857660630E-01 1.6350403873392516E+00 +atom 1.7350568120000002E+01 1.1930998119999998E+01 4.7960099999999999E+00 H 1.5698335252765414E-01 0.0000000000000000E+00 -1.3761663617226649E+00 1.3985332315287529E+00 -1.0146189120287510E+00 +atom 1.4942858120000002E+01 5.1116900000000003E+00 2.5105010000000001E+00 O -2.7451154172824765E-01 0.0000000000000000E+00 4.2598008847167163E-01 1.5595844725115324E+00 2.2408809231411624E+00 +atom 1.4911423120000000E+01 3.7666249999999999E+00 1.1835220000000000E+00 H 1.3420398565712585E-01 0.0000000000000000E+00 -3.3477367667523339E-01 -2.2685705339692128E+00 -1.8693217919175253E+00 +atom 1.5954266119999998E+01 4.5130840000000001E+00 3.9902949999999997E+00 H 1.2781280184925675E-01 0.0000000000000000E+00 -1.5953603577331846E-01 -2.4670716451312749E-01 -2.7274979758972896E-02 +atom 2.5357859999999999E+00 1.8813681120000002E+01 5.5273370000000002E+00 O -2.4734121046838106E-01 0.0000000000000000E+00 2.8838265371278937E+00 -6.3173483520908649E+00 2.0999047794251755E+00 +atom 3.9731740000000002E+00 1.8064516120000000E+01 6.4987959999999996E+00 H 1.1321321622549786E-01 0.0000000000000000E+00 -4.4703014657344459E-01 3.7463456623004729E+00 -3.5048128463806441E+00 +atom 2.6844939999999999E+00 2.0697532120000002E+01 5.5348360000000003E+00 H 1.1084388717919109E-01 0.0000000000000000E+00 1.0451413633510849E-01 4.2024893544628377E+00 1.1289323824914339E+00 +atom 8.2437020000000008E+00 2.7943380000000002E+00 2.9763489999999999E+00 O -2.5804822374921327E-01 0.0000000000000000E+00 3.5609687691558158E+00 3.6278427502582150E-01 -1.5056026220722656E+00 +atom 8.3144109999999998E+00 1.2267159999999999E+00 4.0292589999999997E+00 H 1.5308387541147536E-01 0.0000000000000000E+00 -2.9204200576084594E-01 -8.8927816776181834E-01 5.3544186109323644E-01 +atom 6.4616730000000002E+00 3.4177149999999998E+00 2.8936660000000001E+00 H 1.3418819006838784E-01 0.0000000000000000E+00 -1.6608952971895594E+00 -7.3181004486672929E-01 4.4208759779672607E-01 +atom 7.9283989999999998E+00 1.0932213000000001E+01 2.0175209120000002E+01 O -3.0107360298961161E-01 0.0000000000000000E+00 8.1165114011966222E-01 3.4584287360026726E+00 -4.0484694150796781E+00 +atom 8.5027749999999997E+00 9.6716259999999998E+00 1.8889878119999999E+01 H 1.1674030296558199E-01 0.0000000000000000E+00 2.5394208786901856E-01 -7.9208978114872286E-01 3.4079505092670392E-01 +atom 7.5230279999999992E+00 1.0042726999999999E+01 2.1792477120000001E+01 H 8.7609738239618262E-02 0.0000000000000000E+00 -2.4864794924652722E-01 -1.5329320016225421E+00 1.7137160225001349E+00 +atom 1.1937283120000000E+01 1.8343950120000002E+01 3.0027919999999995E+00 O -2.5807932248376386E-01 0.0000000000000000E+00 6.9539099085907252E-01 -2.5167137280092089E-01 -2.0275095913343169E-01 +atom 1.2329488120000002E+01 1.9508633119999999E+01 1.5672590000000000E+00 H 1.3627532911577195E-01 0.0000000000000000E+00 2.2824765471685476E-01 5.0632243263798937E-01 -5.7365729695644252E-01 +atom 1.3306015120000000E+01 1.8460544119999998E+01 4.3004990000000003E+00 H 1.3235770295007387E-01 0.0000000000000000E+00 4.1797965488693073E-01 1.3339153375734966E-01 3.0802749906295696E-01 +atom 8.3530709999999999E+00 1.8640268119999998E+01 7.5132729999999999E+00 O -2.1871968705577052E-01 0.0000000000000000E+00 -1.5670381270472216E+00 -1.4699229048717644E+00 -2.5042159221110740E+00 +atom 6.6847629999999993E+00 1.8571512120000001E+01 6.6283519999999996E+00 H 1.1167108980551614E-01 0.0000000000000000E+00 -2.3113316494999525E+00 -1.0302277083048343E+00 2.0559414783174188E+00 +atom 8.8673149999999996E+00 2.0443365119999999E+01 7.7487649999999988E+00 H 1.4200007464810463E-01 0.0000000000000000E+00 2.1070384956161106E+00 3.1162525934100720E+00 1.0311500046450730E+00 +atom 4.2541339999999996E+00 1.6318923119999997E+01 1.8067065119999999E+01 O -2.4834368168276114E-01 0.0000000000000000E+00 -1.8724790925489754E+00 1.3728568915263608E+00 -3.5996844039217385E-01 +atom 4.9548110000000003E+00 1.6447279120000001E+01 1.6316738120000000E+01 H 1.1650251452371306E-01 0.0000000000000000E+00 2.5848381842265333E-01 5.9698925325626839E-01 -5.0559300710663513E-01 +atom 5.1900570000000004E+00 1.4984941119999998E+01 1.9023935120000001E+01 H 1.3920438121850134E-01 0.0000000000000000E+00 9.9285639133835746E-01 -1.9791529723390189E+00 1.5176886119048159E+00 +atom 3.9820839999999995E+00 2.0680328119999999E+01 1.5234267119999998E+01 O -2.8785994610102039E-01 0.0000000000000000E+00 -1.1714331259843027E+00 2.7190349854518692E-01 -9.7343884831759198E-01 +atom 2.4937339999999999E+00 1.9867842119999999E+01 1.6068379119999999E+01 H 1.3830476492788940E-01 0.0000000000000000E+00 3.0831345429313933E-01 -4.3117307302868052E-01 6.4242123323775768E-02 +atom 5.5027860000000004E+00 1.9579031120000000E+01 1.5447984120000001E+01 H 1.1253901813779912E-01 0.0000000000000000E+00 -2.7982343361209222E-01 -1.0592929473215780E-01 6.5440723472129847E-01 +atom 1.1963953119999999E+01 1.2578684120000000E+01 1.4218000000000000E+00 O -2.7417552438966664E-01 0.0000000000000000E+00 -2.7555958935810637E-01 -3.8693589479150816E+00 -5.8543573311611175E-01 +atom 1.2174799120000001E+01 1.3714755120000001E+01 2.3415217119999998E+01 H 1.1216530036209890E-01 0.0000000000000000E+00 4.4112415595605309E-01 1.7841557535234611E+00 -1.6099641326898317E+00 +atom 1.1772652120000002E+01 1.3623578119999999E+01 2.9847029999999997E+00 H 1.2444101657332678E-01 0.0000000000000000E+00 -1.4832611526915976E-01 1.6368958566170635E+00 1.9069065755290362E+00 +atom 3.2915869999999998E+00 2.2823698120000000E+01 2.3041828119999998E+01 O -2.8479635498246414E-01 0.0000000000000000E+00 3.3349742915779186E+00 1.1685020081823321E+00 7.6191386430355978E-01 +atom 1.9168229999999997E+00 2.3030300000000001E-01 2.2104026120000000E+01 H 1.3482563065556610E-01 0.0000000000000000E+00 -1.6013178218095310E+00 5.1807753036331650E-01 -5.1399486825524010E-01 +atom 2.8089740000000001E+00 2.1013634119999999E+01 2.3290447120000000E+01 H 1.3978257444962791E-01 0.0000000000000000E+00 -9.7550874630610340E-01 -8.0471240959900370E-01 -4.0937425197377802E-01 +atom 1.7472852119999999E+01 1.3293666119999997E+01 1.0319112000000001E+01 O -2.8869032077085899E-01 0.0000000000000000E+00 1.7920960358681919E+00 -1.0644001092800981E+00 1.2407757230807677E+00 +atom 1.9061386119999998E+01 1.4166916120000002E+01 9.7852020000000000E+00 H 1.2819724763207216E-01 0.0000000000000000E+00 7.0507984479137764E-01 -1.9550771515821941E-01 -2.0603427636636781E-01 +atom 1.5982990120000000E+01 1.4183400120000000E+01 9.5709470000000003E+00 H 9.8436458277742153E-02 0.0000000000000000E+00 -2.6458359790060957E+00 1.8089431615237579E+00 -7.0740903306727254E-01 +atom 1.4304924120000001E+01 1.7379603119999999E+01 9.7471999999999994E+00 O -2.3603619129925638E-01 0.0000000000000000E+00 2.9327668122275008E+00 -2.2449289271338397E+00 9.9209311297054492E-01 +atom 1.2769290120000001E+01 1.8380693120000000E+01 9.2881699999999991E+00 H 1.3419424397920474E-01 0.0000000000000000E+00 -2.7866995864252253E+00 1.9801249635891900E+00 -4.9844646696538725E-01 +atom 1.4842412119999999E+01 1.7820800120000001E+01 1.1504333000000001E+01 H 1.2985889494830793E-01 0.0000000000000000E+00 -4.0002965033085652E-01 -8.4685684934570793E-01 -4.3233686032706570E-01 +atom 9.6238329999999994E+00 1.2959360119999999E+01 1.4215867119999999E+01 O -2.3248995576798326E-01 0.0000000000000000E+00 -3.2851107961630877E-01 -8.1509021584113758E-03 9.2924399950574832E-01 +atom 1.1469531999999999E+01 1.3235810120000002E+01 1.3919158120000001E+01 H 1.4494893832936714E-01 0.0000000000000000E+00 1.6789139041432577E+00 1.6252626183106694E-01 8.1980174599704345E-02 +atom 8.6634440000000001E+00 1.3377657120000000E+01 1.2643052120000000E+01 H 9.8128716871812960E-02 0.0000000000000000E+00 -3.8032193939381415E-01 -3.8382451526757011E-01 -1.4145145881164505E+00 +atom 4.0741899999999998E-01 4.9563509999999997E+00 1.2037627119999998E+01 O -2.5519625889076897E-01 0.0000000000000000E+00 3.3315836160762498E+00 -5.4667387088381236E-01 2.1973583423820813E+00 +atom 2.2536685119999998E+01 5.3260719999999999E+00 1.0778095000000000E+01 H 1.0511765816469665E-01 0.0000000000000000E+00 -4.8868027137957553E+00 1.4436246475502847E+00 -1.5367469441299042E+00 +atom 1.0006250000000001E+00 3.1754429999999996E+00 1.1819600120000000E+01 H 1.5896705693467980E-01 0.0000000000000000E+00 2.7092752719686014E-01 -1.1553484122004218E+00 1.0264169604404225E+00 +atom 9.6876169999999995E+00 6.2742779999999989E+00 1.7194932120000001E+01 O -2.3443705005970361E-01 0.0000000000000000E+00 1.4895366542991697E+00 -4.1252084538356071E+00 1.9970695119609707E+00 +atom 1.0756535000000000E+01 4.9553929999999999E+00 1.8025005120000003E+01 H 1.1572560427073857E-01 0.0000000000000000E+00 -2.0759489842376810E+00 1.3674946542701283E+00 1.3590150929843337E+00 +atom 1.0792676000000000E+01 7.4639160000000002E+00 1.6228146119999998E+01 H 1.3848523161387685E-01 0.0000000000000000E+00 1.7464163836869016E+00 3.0462469896813520E+00 -1.6088390868907749E+00 +atom 1.3257257120000002E+01 2.3386738120000000E+01 4.6253430000000000E+00 O -2.5424782466788304E-01 0.0000000000000000E+00 1.1838935761033869E+00 -4.9078864865345739E-01 8.9444835321717420E-01 +atom 1.2219891120000000E+01 5.7586400000000004E-01 3.1986489999999996E+00 H 1.2549837830705887E-01 0.0000000000000000E+00 -1.0894233181953823E+00 6.7650410265925010E-01 -4.7904343908660713E-01 +atom 1.2757651120000002E+01 7.5865499999999997E-01 6.2318160000000002E+00 H 1.1758712345901499E-01 0.0000000000000000E+00 -5.4447873637607924E-01 -2.2838128528374155E-01 -2.9440152810310294E-01 +atom 1.1639929000000000E+01 2.3589600000000002E+00 2.1449042119999998E+01 O -2.2395337286165401E-01 0.0000000000000000E+00 2.8143078340356475E+00 2.4434379907059016E+00 -3.6642010989754294E+00 +atom 1.1688007000000001E+01 3.7931170000000001E+00 2.0219427119999999E+01 H 1.0991927301778673E-01 0.0000000000000000E+00 -1.8028968352988748E+00 -3.1343572901895813E+00 -2.4989160032821889E-01 +atom 1.0230176000000000E+01 2.6299169999999998E+00 2.2677961120000003E+01 H 1.2648102145073989E-01 0.0000000000000000E+00 -2.9752074659208883E+00 4.4102158665799518E-01 2.9749449529572538E+00 +atom 3.2611629999999994E+00 1.0341097000000000E+01 2.2298727119999999E+01 O -2.6268393781891664E-01 0.0000000000000000E+00 7.9566858994530287E-01 5.5548690162050829E-01 -1.0355921269161734E+00 +atom 1.6200089999999998E+00 1.0214183000000000E+01 2.3226936120000001E+01 H 1.3893521176377327E-01 0.0000000000000000E+00 -1.8166882489719918E+00 4.7204014192165711E-01 8.4130271524241729E-01 +atom 4.6007350000000002E+00 1.0974562000000001E+01 2.3471474120000000E+01 H 1.3001941994434618E-01 0.0000000000000000E+00 -6.9394875864212346E-01 1.7998613458203810E-01 4.3519775869307761E-02 +atom 1.5647559999999998E+00 5.3464549999999997E+00 7.0673740000000000E+00 O -2.4361262649228435E-01 0.0000000000000000E+00 5.7892833912334329E-01 -4.0980417371516975E-01 -1.0191069675357791E+00 +atom 1.6433460000000000E+00 5.0374450000000000E+00 8.9300069999999998E+00 H 9.8488261660876500E-02 0.0000000000000000E+00 1.4679496055935530E+00 3.0523009656104605E-01 -6.6123115100954832E-01 +atom 3.3118020000000001E+00 5.3071409999999997E+00 6.3481040000000002E+00 H 1.1284984836289749E-01 0.0000000000000000E+00 -1.3353118484357434E+00 -3.5429952712261231E-01 -3.5246797582257412E-02 +atom 1.3235799120000001E+01 3.6427570000000000E+00 9.4499860000000009E+00 O -2.4043251040432628E-01 0.0000000000000000E+00 1.2736813710761603E+00 4.6852328132130344E-01 9.6436502138631433E-02 +atom 1.4011582120000000E+01 5.3658089999999996E+00 9.4322320000000008E+00 H 1.2622166504663651E-01 0.0000000000000000E+00 -8.1965129500280454E-01 5.2229293452020176E-01 -4.5740132204366742E-02 +atom 1.1922528119999999E+01 3.5572170000000001E+00 1.0806108000000000E+01 H 1.2711793761261586E-01 0.0000000000000000E+00 -1.8408012756520105E+00 2.5131857530948537E-01 4.8102566123429952E-01 +atom 3.5947200000000001E+00 1.1086732000000000E+01 4.6438210000000000E+00 O -2.3967415173359627E-01 0.0000000000000000E+00 1.1132961633049026E+00 -7.5216879154129557E-01 -1.8579976172342469E+00 +atom 3.5184720000000000E+00 1.2004984120000001E+01 6.2937289999999999E+00 H 1.2090233950103633E-01 0.0000000000000000E+00 -4.6600280686060225E-01 4.5357576786698599E-02 5.9955399531704956E-01 +atom 5.3841469999999996E+00 1.1024893000000000E+01 4.0395070000000004E+00 H 1.1437655353661115E-01 0.0000000000000000E+00 -1.5355797649710452E+00 -3.2710156401065060E-02 -4.2946772262098803E-01 +atom 1.1590388000000001E+01 1.9209348120000001E+01 1.5202306119999998E+01 O -2.5218246845394393E-01 0.0000000000000000E+00 8.8782554778316369E-01 7.1786832187552430E-01 4.5774987326408709E+00 +atom 1.2446247120000001E+01 1.9656825120000001E+01 1.6826641120000001E+01 H 1.2162368928209667E-01 0.0000000000000000E+00 -9.4389052701231813E-01 2.7905100752862015E+00 -2.2976619152009357E+00 +atom 1.2647024120000001E+01 1.7959823119999999E+01 1.4257096120000002E+01 H 1.2942426958349951E-01 0.0000000000000000E+00 9.2254997872356514E-01 -8.2730714049505161E-01 -1.4612247618596887E+00 +atom 4.4812680000000000E+00 1.1471221999999999E+01 1.4451514120000002E+01 O -2.5559286687030935E-01 0.0000000000000000E+00 -1.4899078412226905E+00 1.8609715995895895E+00 -1.8596879411452887E+00 +atom 5.0047280000000001E+00 1.0065291999999999E+01 1.5600608120000002E+01 H 1.4762780825465610E-01 0.0000000000000000E+00 9.2436171987508198E-01 -1.8518464788627576E+00 1.8760188694429460E+00 +atom 5.5823980000000004E+00 1.2976610120000002E+01 1.4755828120000002E+01 H 9.5204925679002780E-02 0.0000000000000000E+00 3.5458401652337329E-01 -2.2748678121660756E-02 1.2248397096682516E-01 +atom 1.7202882120000002E+01 1.7529761120000000E+01 1.7253330000000000E+00 O -2.3256995421732268E-01 0.0000000000000000E+00 -1.3634410838754003E+00 -2.1746314837815128E-01 3.1271973180365413E+00 +atom 1.5555362120000000E+01 1.7707306119999998E+01 8.1691300000000000E-01 H 1.2538679088983290E-01 0.0000000000000000E+00 -3.1531000826054090E+00 5.2731623775555203E-01 -2.0137223904875379E+00 +atom 1.6894325119999998E+01 1.7500357120000000E+01 3.5894670000000000E+00 H 1.2605932696658653E-01 0.0000000000000000E+00 2.8422080718566116E+00 -8.5998668109277909E-01 -3.0913828494648179E+00 +atom 1.9378391120000000E+01 6.9888079999999997E+00 2.3226305119999999E+01 O -2.3157589502836645E-01 0.0000000000000000E+00 1.5891608189652311E+00 -4.0997778226016829E-01 2.2227411177864269E+00 +atom 2.0527700120000002E+01 5.6217759999999997E+00 2.2608748119999998E+01 H 1.5560523830017375E-01 0.0000000000000000E+00 1.4105186804855455E-01 4.1531721900858398E-01 1.4166943449656611E-03 +atom 1.9530371120000002E+01 7.1390810000000000E+00 1.6151770000000001E+00 H 1.0798341299267321E-01 0.0000000000000000E+00 -6.9885085128719793E-01 7.7590556621654116E-01 -4.4262215177753811E-01 +atom 2.1806718119999999E+01 2.0124038120000002E+01 1.0813332000000001E+01 O -2.7366249744244825E-01 0.0000000000000000E+00 -2.6086829514646688E+00 2.9351724435371829E-01 2.3147530952691917E+00 +atom 2.3201606120000001E+01 1.9899746120000000E+01 9.5583250000000000E+00 H 1.2511446835948925E-01 0.0000000000000000E+00 3.7494623519310970E+00 6.5534693026180835E-01 -3.8889885517520071E+00 +atom 2.0232740119999999E+01 1.9309053120000002E+01 1.0157999999999999E+01 H 1.2010337960481900E-01 0.0000000000000000E+00 -7.3505266100338451E-01 -3.8775065363596495E-01 1.5486175519398482E-01 +atom 1.9414039119999998E+01 7.2969790000000003E+00 1.0339688000000001E+01 O -2.1018091476577558E-01 0.0000000000000000E+00 -1.4668022704108410E-01 -3.9932350942484363E-01 -3.3041312853857585E+00 +atom 1.7952081119999999E+01 7.6299729999999988E+00 1.1489841000000000E+01 H 1.5010625159376631E-01 0.0000000000000000E+00 -1.7706498814205578E+00 1.2223444557766827E+00 2.5051963341971675E+00 +atom 1.8860327119999997E+01 6.1703960000000002E+00 8.9271440000000002E+00 H 1.3708402330659553E-01 0.0000000000000000E+00 2.1736203584132814E+00 2.9515640923522000E+00 1.8886041858161908E+00 +atom 6.6526620000000003E+00 3.7843859999999996E+00 1.0913183000000000E+01 O -2.2814382778180947E-01 0.0000000000000000E+00 -8.2860097500098484E-01 2.5712768233847116E+00 -5.5570782026199739E-01 +atom 8.5366789999999995E+00 3.6389739999999997E+00 1.0933190000000000E+01 H 1.2679072773895148E-01 0.0000000000000000E+00 1.6429062488914272E+00 -7.5517837482505390E-01 4.9286474756291393E-01 +atom 6.1504919999999998E+00 5.3312030000000004E+00 9.9507670000000008E+00 H 1.0522972642124540E-01 0.0000000000000000E+00 -1.1084991504406092E+00 -4.3577849266519344E+00 1.7061325012104658E-01 +atom 8.1051540000000006E+00 1.9067267120000000E+01 2.2263393120000000E+01 O -2.7049985739387139E-01 0.0000000000000000E+00 1.5630811220314245E+00 -1.5636509985354619E+00 -1.4111517334842139E+00 +atom 9.1921739999999996E+00 2.0048709119999998E+01 2.1069146120000003E+01 H 1.3247567180691519E-01 0.0000000000000000E+00 -1.4356425730100901E+00 5.1155165658107005E-01 -2.0843099464051643E-01 +atom 6.9875889999999998E+00 2.0254576120000003E+01 2.3218594119999999E+01 H 1.3273316360187815E-01 0.0000000000000000E+00 -8.7118155199277747E-01 1.4988856820903771E+00 5.3092558186462513E-01 +atom 1.5623629999999999E+00 4.5630629999999996E+00 1.4742089999999999E+00 O -2.7795466173864908E-01 0.0000000000000000E+00 1.2952523842453267E+00 -6.3008341811876611E-01 -1.8830977174865335E+00 +atom 1.6216100000000000E-01 5.2350859999999999E+00 2.5507260000000000E+00 H 1.0559296550952658E-01 0.0000000000000000E+00 -3.0771045697068100E+00 3.7247549326249851E-01 9.0653241877828350E-01 +atom 8.3304400000000001E-01 3.5983070000000001E+00 2.2176000000000001E-02 H 1.2856880676263119E-01 0.0000000000000000E+00 3.7852878267166484E-01 2.3677006569287498E-01 1.2739317754522889E-01 +atom 1.4430870000000000E+00 1.6118487120000001E+01 1.0154954000000000E+01 O -2.4768096383772861E-01 0.0000000000000000E+00 -3.4138710082421548E+00 -1.6927926435764082E+00 3.2794092393063057E-01 +atom 6.4445000000000002E-02 1.4838290120000000E+01 9.9774569999999994E+00 H 1.3199439991394440E-01 0.0000000000000000E+00 2.4634223833197466E+00 3.6812590690988500E+00 -2.4494237201085828E-01 +atom 9.8432999999999993E-01 1.7354597120000001E+01 1.1508702000000000E+01 H 1.3608340062904456E-01 0.0000000000000000E+00 7.1508573928487851E-01 1.4176666187221059E+00 1.3807423729167545E+00 +atom 3.1796679999999999E+00 4.1268409999999998E+00 1.9353258120000000E+01 O -2.9070984208071843E-01 0.0000000000000000E+00 1.9501508563305268E+00 -5.4911213091833411E-01 2.4872203279629610E-02 +atom 2.0866430000000000E+00 3.0503350000000000E+00 1.8249854119999998E+01 H 1.4483762624176316E-01 0.0000000000000000E+00 -6.7418864520563737E-01 4.0867724361197805E-01 4.4640534446878150E-01 +atom 2.1039550000000000E+00 5.3712010000000001E+00 2.0283566120000003E+01 H 1.2408239315360398E-01 0.0000000000000000E+00 -2.1332825733084149E+00 5.7756859572914054E-01 2.0814007678377300E-01 +atom 1.9962778119999999E+01 9.0066399999999991E-01 1.7137299120000002E+01 O -2.2245118604458969E-01 0.0000000000000000E+00 -2.0627000459095719E-02 -1.7937567231554044E+00 1.9458868903471158E+00 +atom 1.8594053120000002E+01 2.3110115120000000E+01 1.6890096119999999E+01 H 1.1627321691483057E-01 0.0000000000000000E+00 3.0471761927235912E+00 1.3853217082137079E+00 5.4930514488930937E-01 +atom 1.9230006119999999E+01 2.6383690000000000E+00 1.7016920119999998E+01 H 1.4938887969370424E-01 0.0000000000000000E+00 -2.0614967251876612E-01 2.4592022853208801E+00 -4.6503466275238220E-01 +atom 1.3187104120000003E+01 9.3725070000000006E+00 1.1399421000000000E+01 O -2.1577692318075814E-01 0.0000000000000000E+00 -3.2735098974243475E+00 1.6332140686868686E+00 -1.1973714036261480E+00 +atom 1.3322475120000000E+01 8.4010140000000000E+00 9.7842009999999995E+00 H 1.0070630622540534E-01 0.0000000000000000E+00 3.3950899348238467E-01 4.1387651713494783E-01 2.1472037610839010E+00 +atom 1.1944099120000001E+01 1.0779756000000001E+01 1.1185758000000000E+01 H 1.1547752275410254E-01 0.0000000000000000E+00 4.5656251127258107E+00 -3.4404489243890306E+00 9.4259925560546398E-01 +atom 1.8499814120000000E+01 2.3340060120000000E+01 5.2177379999999998E+00 O -2.9816190566777473E-01 0.0000000000000000E+00 -4.5518485380904128E-01 -2.0434992485286245E+00 2.2947334490008466E+00 +atom 1.8572990120000000E+01 5.1064200000000004E-01 3.4482680000000001E+00 H 1.0409228208409196E-01 0.0000000000000000E+00 2.6106159040334515E-01 1.2141819774278559E+00 -4.1168661295264180E+00 +atom 1.7454767120000000E+01 1.0133170000000000E+00 6.2801569999999991E+00 H 1.2702180029349444E-01 0.0000000000000000E+00 -3.1063125371186882E+00 1.6970285150583302E+00 1.1252945833061343E+00 +atom 2.8010579999999998E+00 2.2795660119999997E+01 8.8208199999999994E+00 O -2.2793170014146530E-01 0.0000000000000000E+00 -2.5513539743616418E+00 -1.3783736433000260E+00 -4.2325473345402731E-01 +atom 3.4730560000000001E+00 4.3280400000000002E-01 7.4599739999999999E+00 H 1.5606743773945039E-01 0.0000000000000000E+00 5.6098139346344877E-01 1.9679560679720071E-01 -9.8289748713696418E-02 +atom 3.8266409999999995E+00 2.3024701120000000E+01 1.0391419000000001E+01 H 1.3626711775381736E-01 0.0000000000000000E+00 1.1064984500037012E+00 8.1539582721542958E-01 9.4141093090770511E-01 +atom 2.2092354120000000E+01 8.2930050000000008E+00 1.7548316119999999E+01 O -2.8964092992391560E-01 0.0000000000000000E+00 -1.7480924690409625E+00 1.8109343094826429E+00 -8.7540849800584908E-01 +atom 2.2387122120000001E+01 6.7051109999999996E+00 1.6567106119999998E+01 H 1.3902122446707824E-01 0.0000000000000000E+00 1.0392963913688829E+00 -9.2496436088401068E-01 4.0798512978836915E-01 +atom 2.3083917119999999E+01 8.2333010000000009E+00 1.9155891120000000E+01 H 1.3341572481117475E-01 0.0000000000000000E+00 1.7152475273104850E+00 -1.5682201207483006E+00 1.1499456666373440E+00 +atom 1.6468389120000001E+01 2.1570904120000002E+01 1.3416173120000000E+01 O -2.4093401365446199E-01 0.0000000000000000E+00 -1.5534693437163123E+00 6.7784787159815174E-01 1.0456636372865242E+00 +atom 1.7413654120000000E+01 2.2465172119999998E+01 1.4786510120000003E+01 H 1.0724735448978509E-01 0.0000000000000000E+00 -2.3250926378593006E+00 -1.8862275096145049E+00 -7.7742594262262388E-01 +atom 1.7663520119999998E+01 2.1100907120000002E+01 1.2029874120000001E+01 H 1.2229616588497454E-01 0.0000000000000000E+00 1.7966762821419116E+00 -1.4319267669753211E+00 -3.3313171173818099E+00 +atom 7.5629700000000000E-01 1.5759583119999999E+01 2.2143609120000001E+01 O -2.4457715372652397E-01 0.0000000000000000E+00 -9.6586594654738422E-01 1.1531288609787871E+00 -1.7573574853113885E+00 +atom 1.2189680000000001E+00 1.5564913120000002E+01 4.7672099999999995E-01 H 1.3963783450437964E-01 0.0000000000000000E+00 1.3677309420516870E-01 -1.0734459742615046E+00 7.7260666028624658E-01 +atom 1.6420740000000000E+00 1.4437829120000000E+01 2.1124082120000001E+01 H 1.2880196939275959E-01 0.0000000000000000E+00 4.3919821419759136E-01 -6.6022302127941968E-01 2.6660987143726350E-01 +atom 1.2850909120000001E+01 1.5978604120000000E+01 2.0349979120000000E+01 O -2.3792466791776543E-01 0.0000000000000000E+00 -2.4163528685166562E+00 -8.3353327889905349E-01 1.7164998129276265E+00 +atom 1.4140246120000000E+01 1.5207609119999999E+01 1.9203575120000000E+01 H 1.5265221658717396E-01 0.0000000000000000E+00 1.3437339029663600E+00 -2.9475043640466575E-01 -5.5561011840890118E-01 +atom 1.3259074120000001E+01 1.7803896120000001E+01 2.0619741120000000E+01 H 1.3378721792383627E-01 0.0000000000000000E+00 8.5061954264833450E-01 1.4085061648493757E+00 4.8361140129053498E-01 +atom 7.7363479999999996E+00 1.4704314119999998E+01 3.8353820000000005E+00 O -2.4786840956106027E-01 0.0000000000000000E+00 5.9153138651070547E-01 2.0549070940511127E+00 -2.0287170973421467E+00 +atom 6.4319980000000001E+00 1.5240709120000000E+01 5.0931629999999997E+00 H 1.2527832675558928E-01 0.0000000000000000E+00 -2.0485508807523183E+00 2.1063460325304298E-01 1.3114116174125556E+00 +atom 7.8598619999999997E+00 1.2818681120000001E+01 3.8212809999999999E+00 H 1.2099635729927644E-01 0.0000000000000000E+00 1.9339104336919899E+00 -2.7341821451222792E+00 -6.6044887967846666E-01 +atom 1.0271627000000001E+01 2.3233665120000001E+01 1.1299402000000001E+01 O -2.5274330917426630E-01 0.0000000000000000E+00 9.1419841560624471E-01 2.4605178252670390E+00 5.7173473060257707E-01 +atom 9.7876250000000002E+00 2.1409467120000002E+01 1.1203951999999999E+01 H 1.2760484067601691E-01 0.0000000000000000E+00 -1.0713388477476039E-01 -2.4631612010640640E+00 -3.1377067828259014E-01 +atom 1.1099945000000000E+01 2.6231500000000002E-01 9.6816040000000001E+00 H 1.2027941829726087E-01 0.0000000000000000E+00 2.0454628541274146E-02 -9.2126354371314390E-01 -1.1099465229307028E+00 +atom 2.2977329120000000E+01 1.0991360000000000E+01 9.2626849999999994E+00 O -2.3036759100722409E-01 0.0000000000000000E+00 4.4767970031967144E+00 -1.1530779685217685E+00 -2.8123837014154267E+00 +atom 7.4519599999999997E-01 1.2402828120000001E+01 9.2643629999999995E+00 H 1.2199849429962281E-01 0.0000000000000000E+00 -1.7864645348149240E+00 -3.4568677307897016E+00 -8.6746394736668098E-01 +atom 2.1867170120000001E+01 1.1134606000000000E+01 1.0785213000000001E+01 H 1.3425781828860908E-01 0.0000000000000000E+00 -3.9580536502120061E+00 7.2604344092967632E-01 3.5629748011024995E+00 +atom 2.2490050119999999E+01 2.1388665120000002E+01 2.7020800000000000E+00 O -2.6972642424788518E-01 0.0000000000000000E+00 2.3614574344634431E+00 2.0230613485836524E+00 9.4167107538929873E-01 +atom 2.1225954120000001E+01 2.2343549119999999E+01 1.6718749999999998E+00 H 1.0091541797272699E-01 0.0000000000000000E+00 -9.5613657743893354E-02 -4.0385025248322809E-01 -8.4961719138915237E-01 +atom 2.2130430120000000E+01 1.9537315119999999E+01 2.5827360000000001E+00 H 1.1625538583570881E-01 0.0000000000000000E+00 -3.3212804546559516E-01 -2.6222180737700689E+00 -1.6956274119526493E-01 +atom 1.2838495119999999E+01 8.0361550000000008E+00 2.0935350120000003E+01 O -2.6637751201821253E-01 0.0000000000000000E+00 1.9179481204091127E+00 -3.2465361048949908E+00 4.5588089306948696E+00 +atom 1.2011557120000001E+01 9.1159160000000004E+00 2.2247355119999998E+01 H 1.2538391425650941E-01 0.0000000000000000E+00 -1.7619485595008008E-01 2.2537654347287437E+00 1.7645681977155887E+00 +atom 1.2846500120000000E+01 8.9498490000000004E+00 1.9281214119999998E+01 H 1.1706453061018406E-01 0.0000000000000000E+00 1.0785189536122103E-01 2.6595040114431105E+00 -6.7841487158666878E+00 +atom 2.0523758120000000E+01 4.7030409999999998E+00 4.7202679999999999E+00 O -2.0513578458461121E-01 0.0000000000000000E+00 -1.5600122269498962E+00 1.3147217799771009E+00 -2.9604339666957546E+00 +atom 1.9085319120000001E+01 5.5130340000000002E+00 5.6399759999999999E+00 H 1.0554466439108551E-01 0.0000000000000000E+00 6.9677009955027458E-01 -4.6512821681499582E-02 -6.8037512548855303E-02 +atom 2.0045470120000001E+01 4.4380839999999999E+00 2.9113709999999999E+00 H 1.0948425100720645E-01 0.0000000000000000E+00 1.2430923723928249E+00 -9.3155717347014710E-01 7.3828530749731935E-01 +atom 7.9902610000000003E+00 7.5561780000000001E+00 6.3158400000000003E-01 O -2.1066408425156882E-01 0.0000000000000000E+00 -1.8384677679788139E+00 5.3369146799583473E-03 3.0670862974127786E+00 +atom 9.0505160000000000E+00 8.3789909999999992E+00 1.9619610000000001E+00 H 1.3534756322807795E-01 0.0000000000000000E+00 3.3264636824876487E-02 9.8266489764289022E-01 1.6389873287598231E+00 +atom 9.1063620000000007E+00 6.8865740000000004E+00 2.2750269119999999E+01 H 1.3570296065040147E-01 0.0000000000000000E+00 1.0156562438668797E+00 -2.5233648423061958E+00 -3.3977841502847341E+00 +atom 2.2708452120000000E+01 1.4205266120000001E+01 4.5547690000000003E+00 O -2.2063975304459493E-01 0.0000000000000000E+00 1.7467131819514827E+00 -1.0363828308017469E+00 -2.9121422399228676E+00 +atom 2.1735787119999998E+01 1.3652712120000000E+01 6.0778169999999996E+00 H 1.2048002346872015E-01 0.0000000000000000E+00 -1.6169038920941152E+00 -4.6080491422284875E-01 2.2406296595739588E+00 +atom 2.2624765119999999E+01 1.2858916120000002E+01 3.2313639999999997E+00 H 1.3644849507280035E-01 0.0000000000000000E+00 5.4822137921907474E-02 4.2949999572999618E+00 2.2703226992574042E+00 +atom 1.1141560999999999E+01 1.3267886120000002E+01 8.1445310000000006E+00 O -2.3579903431638635E-01 0.0000000000000000E+00 2.7377192598575544E+00 1.1603832061635648E+00 3.4280384743828978E+00 +atom 1.0275976999999999E+01 1.1713756999999999E+01 7.5067670000000000E+00 H 8.0670467872029791E-02 0.0000000000000000E+00 1.1443545467571366E-01 8.1458836192541528E-01 9.0414651624408635E-02 +atom 1.1960026120000000E+01 1.2895835119999999E+01 9.8067200000000003E+00 H 1.1752124548335764E-01 0.0000000000000000E+00 -1.7347836930733818E+00 6.8298094065997439E-01 -3.3525915093681369E+00 +atom 8.0348579999999998E+00 2.2918185120000000E+01 1.7478927120000002E+01 O -2.5888822766935493E-01 0.0000000000000000E+00 -6.9658029751326192E-02 -1.9714804784919382E+00 9.8294338844716023E-01 +atom 7.7329729999999994E+00 2.1370580120000000E+01 1.8520488120000003E+01 H 1.2925466376075828E-01 0.0000000000000000E+00 7.0459478788255570E-01 1.5327997129154438E+00 -5.5954911687017705E-01 +atom 9.2023119999999992E+00 5.9294100000000005E-01 1.8403277119999998E+01 H 1.2654987484161839E-01 0.0000000000000000E+00 1.2612703866946635E+00 1.2123736320320173E+00 1.2541777446735880E+00 +atom 1.5187141119999998E+01 2.2712399120000001E+01 1.8823129120000001E+01 O -2.2305792933699489E-01 0.0000000000000000E+00 -2.4043179841744791E+00 -2.1379907925903217E+00 3.6677566360033803E-01 +atom 1.3608780120000000E+01 2.1792696119999999E+01 1.8339410120000000E+01 H 1.1304693492031942E-01 0.0000000000000000E+00 1.6317966927965675E+00 -2.4136991581602643E+00 -1.1036761798091999E+00 +atom 1.6110679120000000E+01 2.1726610120000000E+01 2.0144632120000001E+01 H 1.0770319273394233E-01 0.0000000000000000E+00 -6.7431099974642894E-01 9.9100903302532706E-01 -9.3773354970502809E-01 +atom 6.5985909999999999E+00 7.1627219999999996E+00 6.7163719999999998E+00 O -2.1017673830372843E-01 0.0000000000000000E+00 -1.9904794193817941E+00 -5.5209922235872835E+00 1.8712373772878181E+00 +atom 5.8164559999999996E+00 5.9575180000000003E+00 7.9438969999999998E+00 H 1.2517733116590243E-01 0.0000000000000000E+00 5.7393430581987053E+00 4.4873206343486665E+00 4.3165796228978465E-01 +atom 5.2527549999999996E+00 8.2507500000000000E+00 5.9574350000000003E+00 H 1.0729242542391047E-01 0.0000000000000000E+00 -1.9750929165889102E+00 2.6912848135623122E+00 -1.3351274217471334E+00 +atom 6.2141280000000005E+00 1.6936289120000001E+01 1.1911167120000002E+01 O -2.4269829703701765E-01 0.0000000000000000E+00 8.0305283590585297E-01 -2.2575528828881294E-01 4.5873925210647561E+00 +atom 6.3734469999999996E+00 1.5483409119999997E+01 1.3109008120000002E+01 H 1.0149522156078045E-01 0.0000000000000000E+00 -8.2921888609747074E-01 1.8598324317173669E+00 -6.7690913979802703E-01 +atom 6.2152149999999997E+00 1.6291240120000001E+01 1.0134869999999999E+01 H 1.1597989782684337E-01 0.0000000000000000E+00 -2.2431288981580991E-01 -1.6329876449894880E+00 -2.7807063157683323E+00 +atom 1.8920193120000000E+01 1.8192229120000000E+01 6.5713679999999997E+00 O -2.3569119983233042E-01 0.0000000000000000E+00 -1.3235987554297775E+00 -4.0521963453065881E+00 -1.6344235609844238E-01 +atom 1.8550553120000000E+01 1.6994950119999999E+01 5.1568189999999996E+00 H 1.2503935896984247E-01 0.0000000000000000E+00 -8.4267341095294657E-01 2.2599443231474030E+00 3.4294502791388934E+00 +atom 2.0155638119999999E+01 1.9496784120000001E+01 5.9858079999999996E+00 H 1.2354150584159108E-01 0.0000000000000000E+00 2.1396738967834836E+00 1.5965279328385076E+00 -5.1237550401323606E-01 +energy -4.8942619208041415E+03 +charge 2.8171909249863347E-15 +end diff --git a/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/scaling.data b/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/scaling.data new file mode 100644 index 0000000000..bf9ab69d26 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/scaling.data @@ -0,0 +1,54 @@ + 1 1 0.332976205 0.801624245 0.529022897 + 1 2 0.302337347 0.559557103 0.444982986 + 1 3 0.279156661 0.689216779 0.447398011 + 1 4 0.281666680 0.500530512 0.405813837 + 1 5 0.184597589 0.500915675 0.315606906 + 1 6 0.246938750 0.411905369 0.340350304 + 1 7 0.108144137 0.321581311 0.196758358 + 1 8 0.206524003 0.332910999 0.275222988 + 1 9 0.192266492 0.337437016 0.268862686 + 1 10 0.137888800 0.438702601 0.258407517 + 1 11 0.123155815 0.264414914 0.211036382 + 1 12 0.079044824 0.323909809 0.164714948 + 1 13 0.060252990 0.223808509 0.148947959 + 1 14 0.027902463 0.204282365 0.091898588 + 1 15 0.008301924 0.147213416 0.061276132 + 1 16 0.002347157 0.105178649 0.028579526 + 1 17 0.000003005 0.005579422 0.001547947 + 1 18 0.000019930 0.000524387 0.000216322 + 1 19 0.000014927 0.003701946 0.000686603 + 1 20 0.014211691 0.033835238 0.022236736 + 1 21 0.000923120 0.006114561 0.002645102 + 1 22 0.000007167 0.002120404 0.000529206 + 1 23 0.011944886 0.029242703 0.018758239 + 1 24 0.000007559 0.000378023 0.000104479 + 1 25 0.000324117 0.002415409 0.001014563 + 1 26 0.004378590 0.013887358 0.008122121 + 1 27 0.000247127 0.002444197 0.000854440 + 2 1 0.693621490 1.096065781 0.889965972 + 2 2 0.054518807 0.204722516 0.128280243 + 2 3 0.640580762 0.993246230 0.811627675 + 2 4 0.038923431 0.158395358 0.097711184 + 2 5 0.551807090 0.820610595 0.680700608 + 2 6 0.018487600 0.093003263 0.053784777 + 2 7 0.456675414 0.666767988 0.550445975 + 2 8 0.006106326 0.042261243 0.022350937 + 2 9 0.436638353 0.665201432 0.537725373 + 2 10 0.029120590 0.167003997 0.094121049 + 2 11 0.321348553 0.514230878 0.422072764 + 2 12 0.015448674 0.137320836 0.069828762 + 2 13 0.196593790 0.408515108 0.297895918 + 2 14 0.004538808 0.100407427 0.041347516 + 2 15 0.049968528 0.246264120 0.122552265 + 2 16 0.000129041 0.042031039 0.011393965 + 2 17 0.000009812 0.000447566 0.000169694 + 2 18 0.001933554 0.017758036 0.008603827 + 2 19 0.002325650 0.010442752 0.005875043 + 2 20 0.000956077 0.010566084 0.003169792 + 2 21 0.007035328 0.022388524 0.012854532 + 2 22 0.000018894 0.000470842 0.000153842 + 2 23 0.004523457 0.015610385 0.008548809 + 2 24 0.000379375 0.005673761 0.002380896 + 2 25 0.002690099 0.009402971 0.005666492 + 2 26 0.001503235 0.006697403 0.003470192 + -0.2343807221 -0.2306674948 diff --git a/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/weights.001.data b/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/weights.001.data new file mode 100644 index 0000000000..30a89860ba --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/weights.001.data @@ -0,0 +1,691 @@ + -1.0108086508 + -0.4063663554 + 0.0997905118 + 0.1496758881 + -0.3728702687 + -0.6242685691 + -0.0731018640 + 0.5497653336 + 0.6024910151 + -0.3040664027 + 0.6924758664 + -0.6148612519 + -0.3989104530 + -0.2792913772 + 0.1083424370 + -0.4016810328 + 0.3869011778 + -0.8308101387 + 0.6630042845 + 0.3087878566 + -0.6529802213 + 0.7240913602 + 0.7553524138 + -0.3910621159 + -0.0828722319 + -0.4462967782 + 0.8389875415 + 0.0647787133 + -0.6524117794 + -0.9591270219 + -0.8037115662 + 0.2139278425 + 0.2419666750 + -0.0728430588 + -0.3006482076 + -0.4381858755 + -0.3576447499 + 0.1046233590 + 0.8349084289 + 0.3107069919 + -0.0389986918 + 0.6458083020 + -0.5592733671 + 0.0929129503 + 0.0652092662 + 0.4616230871 + -0.3966487678 + 0.7164264983 + 0.4511269025 + -0.2931179441 + 0.3278662363 + 0.5467598208 + -0.2612069522 + 0.4934161340 + 0.1816151650 + 0.3424085696 + 0.7296457167 + 0.9487580419 + -0.7910595470 + 0.2244351997 + -0.9167123761 + -0.9276226617 + -0.6728144962 + -0.6394223640 + 0.7202150446 + 0.8778680888 + 0.3177579052 + 0.7965630851 + -0.0332930774 + 0.4811707981 + -0.9683972704 + 0.6747745743 + 0.5376834932 + -0.7033101947 + -0.3775183127 + 0.3043494788 + -0.1943169213 + 0.0367716602 + 0.2323127271 + 0.3976186966 + -0.4445245032 + -0.4932026960 + -0.6822734440 + 0.7541001322 + 0.3661915456 + -0.4029040758 + -0.2755890816 + -0.4773880961 + 1.0073492676 + 0.7757164708 + -0.3483317429 + -0.8823907987 + 0.0287641580 + -0.7541663375 + 0.8166014310 + -0.0802836211 + -0.7609975801 + -0.1866903095 + 0.3991158910 + -0.6854962195 + -0.2362840715 + 0.3486616751 + 0.7451392558 + 0.5843169919 + 0.0967533952 + 0.4564779874 + -0.9465214543 + -0.2937514750 + -0.3022628743 + 0.9809794659 + 0.1074412272 + -0.0266822792 + 0.1134461794 + 0.7885748462 + -0.4975736308 + -0.1596640416 + 0.1996072075 + -0.7117057633 + -0.6958213401 + -0.3984238401 + 0.8430580043 + 0.5081395135 + -0.9008237892 + -0.7031364362 + -0.4420874340 + -0.8035118067 + -0.2316094790 + -0.1707264799 + 0.5909350520 + -0.6433184469 + 0.7364065812 + 0.0494434551 + 0.0436276133 + 0.6300581455 + 0.7044348186 + 0.7407537430 + 0.9904523301 + -0.0397241399 + 0.7251104510 + -0.0907267797 + 0.8017896641 + 0.1079662350 + 0.1063500213 + -0.0248428011 + 0.6730157861 + -0.8051601230 + -0.1752355956 + 0.3013435394 + 0.0588034432 + 0.7917469089 + 0.3037798796 + 0.2468894195 + -0.4455038100 + 1.0124815941 + -0.5866596495 + -0.4123842021 + -0.4530855672 + 0.0689902679 + -0.5988989771 + -0.9363435506 + -0.0489443809 + 0.5498798384 + 0.8220307370 + -0.9352282116 + -0.4527921958 + -0.9865415143 + -0.4729046705 + -0.1487459046 + -0.0691838973 + -0.7966852488 + -0.3729497590 + 0.7071539206 + 0.8195632651 + 0.2660470455 + 0.4215550094 + 0.3281586389 + 0.0547071125 + -0.3002714119 + 0.6819208435 + 0.1234354133 + 0.0127722085 + 0.0754876067 + -0.7888024398 + -0.3446456937 + 0.0634456178 + -0.6895579906 + 0.6051424155 + -0.7715755846 + -0.0320391638 + 0.2176343675 + 0.4151663710 + -0.8538315513 + -0.9601109068 + -0.6514228758 + 0.0890264622 + 0.2279071245 + 0.0270116254 + -0.3250242044 + -0.2313455849 + -0.5090848391 + 0.7903161908 + -0.9699363774 + 0.7213300370 + 0.1173203002 + 0.0206178640 + 0.7950974374 + -0.2476338679 + -0.7171182771 + -0.9137581059 + -0.7171489317 + 0.5569068195 + 0.5654137009 + -0.1628553102 + -0.3793505307 + 0.4157624246 + -0.6789123062 + -0.9746429955 + -0.8191569599 + -0.1993933590 + -0.6175252882 + 0.7078899577 + -0.4729162710 + 0.2988690623 + 0.3008183492 + -0.7639350491 + 0.7776780767 + 0.3534168779 + 0.6707836528 + 0.9800935332 + -0.6690996698 + 0.3356633556 + 0.7840937914 + -0.1205307687 + -0.1951626029 + 0.0059230365 + 0.7733788322 + -0.6742305797 + -0.0870329070 + -0.6826899096 + -0.7248902527 + 0.6385681101 + -0.2025917569 + 0.3787889609 + -0.8692976225 + 0.3112999011 + -0.7734874278 + 0.9839729568 + 0.0746247975 + -0.3948559851 + -0.6697361979 + -0.9895916052 + -0.9874504654 + 0.4965971632 + -0.4442215346 + -0.6113089068 + -0.6383501419 + 0.6337665115 + 0.5596922464 + -0.8986636407 + -0.2715133766 + -0.8501475608 + -0.4334051701 + 0.8553748725 + 0.6480082613 + 0.2730005075 + -0.3944211943 + -0.7271328834 + -0.7563670023 + 0.6552272266 + 0.8163523206 + 0.0156022404 + -0.0496342605 + 0.8018638374 + 0.3646656957 + 0.8442604225 + 0.6761327332 + 0.5476913156 + 0.6419198512 + -0.5344152369 + 0.6393907939 + 0.9060584580 + -0.7954258800 + 0.8465016946 + 0.6859367348 + -0.0991485538 + -0.5865703065 + -0.2341761764 + 1.0012867224 + -0.9813269816 + 0.5713245273 + -0.4326929355 + 0.1598448743 + 0.7911692504 + 0.1287053011 + -0.2958700939 + -0.9901745793 + -0.6240566595 + -0.2492733925 + 0.9123414887 + 0.8919375851 + 0.9084204775 + 0.0502351047 + 0.3927653896 + -0.3498602187 + 0.1297827439 + 0.9667903526 + -0.4627759634 + -0.6482029482 + 1.0188910524 + -0.6554456651 + 0.2774892241 + -0.4726288832 + 0.0722029574 + 0.7855515125 + -0.3850551749 + -0.9293966391 + -0.1478586233 + 0.2422803542 + 0.6975273730 + 0.2032705981 + -0.7449618847 + 0.1383037729 + -0.2250418747 + -0.6782357344 + -0.2882629908 + -0.4120689012 + -0.7952576110 + 0.7750959202 + -0.6290700172 + -0.3664905904 + 0.1908088730 + 0.4340509086 + 0.8989940094 + -0.0644772483 + 0.5445337606 + 0.7608237585 + 0.5826006109 + 0.5894362122 + 0.3896376541 + 0.1000611253 + 0.4242639970 + 0.5246669515 + -0.6826952455 + -0.4294880731 + -0.5894440148 + -0.1030039260 + 0.1652754215 + -0.2432171387 + -0.5811882867 + 0.1799245113 + -0.6771524991 + 0.2226100816 + -1.0041649133 + -0.8700328363 + 0.7234150342 + 0.0631589521 + 0.3937810637 + -0.1801243620 + -0.1348918177 + -0.4960505970 + -0.4279630100 + -0.7124452484 + 0.4930798230 + -0.1537234945 + -0.0801260142 + -0.6338977385 + 0.3191552321 + 0.3825793623 + -0.0397351556 + -0.1282792252 + 0.8975332519 + 0.1299339088 + -0.6717249827 + -0.5369609739 + 0.2255264820 + -0.8445812338 + -0.8104383294 + -0.2199770354 + 0.6522713429 + 0.0580869319 + 0.8404801457 + 0.9039374048 + 0.6199675754 + 0.0713476317 + 0.4394419527 + -0.9339204139 + 0.9234949587 + 0.6338722551 + 0.2571977306 + -0.9545287407 + 0.6809170353 + -0.0298245470 + -0.2197523991 + -0.8629857608 + 0.7192972207 + -0.6153713114 + 0.3299484455 + -0.0806768548 + 0.7819361237 + -0.6716538782 + 0.6826576195 + -0.4458832118 + 0.2127106769 + -0.8239690652 + -0.2637918308 + 0.5920496674 + -0.6824974054 + 0.4311439436 + 0.7198293149 + -0.7862512907 + -0.8113096883 + -0.9308973942 + -0.5647724471 + 0.5168445785 + -0.5651647755 + 0.0908140464 + 0.4088569120 + 0.2125489536 + -0.5382772278 + 0.9479784325 + -0.0899655038 + 0.5446007586 + 0.1207292233 + -0.6126430999 + 0.0109684009 + 0.0180297932 + 0.6687187696 + -0.1915894848 + 0.8896864013 + 0.7219668095 + 0.5124497928 + -0.4155908737 + 0.2171486545 + 0.6346425976 + -0.0987497729 + -0.9285396121 + 0.1248484569 + -0.4318506146 + 0.6132856985 + 0.7764454468 + 0.4749163209 + -0.1816787550 + 0.6246662507 + -0.2568025918 + -0.2638717041 + -0.5421911446 + 0.5450567114 + 0.9177959504 + 0.0728488278 + -0.6972702035 + -0.8152420925 + -0.5134957946 + 0.0330122155 + 0.1660287444 + 0.1167239680 + -0.2201319871 + 0.5020111450 + 0.1982816812 + 0.0649546385 + -0.5090785315 + -0.7309718364 + 0.9595939622 + -0.1063862665 + 0.2396045375 + 0.8900337450 + 0.0269569959 + 0.2253213543 + 0.3274122207 + -0.7032473502 + -0.7925060046 + -0.6940665496 + -0.0937036264 + -0.9389014841 + 0.5132011654 + 0.9519149514 + -0.3829265970 + 0.6158482439 + 0.6437973331 + 0.4892355004 + -0.2785170137 + -0.5553798611 + 0.5732818496 + -0.3776245411 + 0.5304791386 + 0.9112785293 + 0.3815473214 + -0.3186497390 + 0.0239311776 + 0.1647744611 + 0.3912368438 + 0.9965435631 + -0.0129836494 + 0.4456922474 + 0.6203364675 + 0.1077646520 + -0.2714441886 + -0.4356683263 + -0.5893000638 + 0.2584061519 + 0.0318961359 + -0.6655155955 + 0.4338038753 + -0.5295093953 + -0.3231374214 + 0.0481137770 + 0.3274020066 + -0.0831087233 + 0.2192634968 + -0.0593774809 + 0.2725774461 + -0.5048651710 + 0.0166340629 + 0.7293522829 + -0.6426126633 + -0.6987909817 + -0.6422250566 + 0.8775819233 + -0.5673046561 + 0.9186812160 + 0.0913544457 + -0.1935155887 + -0.6402226719 + 0.3944473206 + 0.3211656791 + -0.1333123055 + 0.5499676610 + 0.2467585340 + -0.4378101754 + -0.0547036480 + -0.1969332807 + -0.8652249407 + 0.3769225547 + 0.4039673705 + -0.1538612377 + 0.2664504512 + 0.1042415697 + 0.4397813531 + -0.5015112213 + -0.4508009983 + 0.2105088458 + -0.6945392207 + -0.8826036249 + -0.1274003808 + 0.2523034102 + -0.4661258481 + -0.4334687235 + -0.7835915194 + 0.4660020933 + 0.3867548199 + 0.1519665104 + -0.3085263819 + 0.9501214489 + 0.6773085377 + -0.3406853777 + -0.8688593382 + 0.2605073675 + -0.3851106720 + 0.0600765534 + -0.8903389040 + -0.2939200485 + 0.6855100787 + -0.6224204735 + 0.4183142351 + 0.8694519134 + -0.9281540055 + -0.6504770751 + -0.9270056372 + -0.4270157392 + 0.4130005403 + 0.2758940416 + -0.1392742493 + -0.7888698409 + 0.2894141572 + 0.6465329158 + 0.6200302788 + 0.2472373707 + -0.3943794184 + 0.8801009833 + 0.8436714235 + -0.9616849866 + 0.3232515884 + 0.2125990988 + -0.6482512105 + 0.7053750716 + 0.2409215776 + -0.2890882188 + 0.8850652726 + -0.0803918088 + 0.4565844264 + -0.8961415873 + 0.2137101456 + -0.0439441983 + 0.8896625770 + -0.7875265743 + -0.4411801064 + -0.3117046319 + -0.4520710878 + -0.3369855179 + -0.9250683494 + -0.3313407860 + -0.1334278615 + -0.1154551302 + 0.0794425653 + 0.2981789940 + 0.2296310630 + -0.5931458929 + -0.4266141517 + -0.5667894885 + -0.9171832155 + 0.7880214915 + 1.0074100754 + -0.8945211247 + 0.8610518496 + 0.2191627283 + -0.7989520748 + 0.5832026260 + -1.0198828648 + -0.3624703237 + -0.2589827330 + 0.3574208645 + 0.2541823689 + 0.5405553002 + -0.1360348234 + -0.2906767238 + -0.5511762741 + -0.3565563334 + 0.0889084670 + 0.8313777418 + -0.5443561545 + -0.4078952739 + -0.3162864093 + -0.3464320363 + -0.4137060283 + -0.8516811380 + 0.7247865100 + 0.3775857099 + 0.0358668453 + 0.3238954196 + -0.7370110796 + -0.0493240440 + 0.9547425623 + -0.2373579550 + 0.2828355306 + -0.3529608985 + 0.8297727147 + -0.6759352738 + -0.1703388158 + 0.4452373968 + 0.2260172256 + -0.0819724862 + -0.5436886307 + 0.1572542723 + -0.1770796357 + -0.1297736531 + -0.8013203332 + 0.9362203267 + -0.6612830914 + -0.6425690412 + 0.2197215600 + 0.1197623579 + -0.6194158760 + 0.3469437375 + -0.2803600778 + 1.0632764487 + -0.6111100721 + 0.8826775264 + 0.3693041231 + -0.1264408092 + 0.4001674392 + -0.2241126106 + -0.5693101383 + -0.5787257978 + 0.5772308454 + 0.7452780602 + 0.3499319707 + -0.3758392741 + 0.7489877231 + 0.4119817851 + -0.6447050754 + 0.4402220484 + 0.5960408732 + -0.6259280548 + -0.5285062872 + -0.2648450940 + -0.8035646837 + -0.3555768716 + -0.5099510586 + -0.8558474409 + -0.3855440480 + -0.6369858674 + 0.7816873995 diff --git a/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/weights.008.data b/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/weights.008.data new file mode 100644 index 0000000000..739b0de948 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/weights.008.data @@ -0,0 +1,676 @@ + 0.2222784853 + 0.5463480993 + 0.4833330714 + 0.4496531686 + -0.3571127566 + 0.9591269481 + 0.3190036232 + 0.9480306779 + -0.0215490439 + -0.8071741453 + 0.3587169121 + 0.9032415481 + 0.4357476123 + 0.7844471029 + -0.1642112587 + 0.0270627048 + -0.9229477279 + -0.3701403759 + -0.3805811860 + 0.0494263278 + -0.5760419579 + -0.6246410070 + -0.3115132195 + -0.0946932066 + -0.8812979368 + 0.6671024504 + 0.0338392000 + 0.9635576561 + -0.7717830480 + -0.2751344389 + 0.4354903709 + -0.7215660212 + 0.7248314432 + -0.0114508274 + 0.9447400044 + -0.8584486766 + 0.7229551167 + 0.6001330114 + -0.7912763946 + -0.3341225938 + 0.5311991963 + -0.8913609129 + 0.6066222358 + -0.9308849345 + -0.3765184670 + -0.2316884522 + -0.2587782261 + -0.7261280027 + 0.9346373032 + 0.6747065373 + -0.6120106543 + 0.5936663462 + -0.5897604876 + -0.4473628850 + -0.4163059813 + -0.1197579078 + 0.9855013819 + 0.0456378129 + 0.0358027941 + -0.8854936859 + -0.2840712722 + 0.5072434532 + 0.1581313489 + 0.5666751854 + 0.0372753092 + -0.8674466389 + -0.5417039683 + -0.6582717128 + -0.9577239730 + -0.2806105273 + -0.8476396011 + 0.3163994349 + 1.0026256316 + -0.1812679757 + -0.0887842794 + 0.9453885358 + 0.1886582659 + -0.2224440162 + -0.4017756428 + 0.1226884028 + 0.4475432182 + 0.6724565281 + -0.9654227506 + -0.7018920264 + 0.4722961194 + 0.2964397470 + 0.8281587738 + 0.3583402685 + -0.8966492410 + 0.2573729006 + 0.1924439625 + 0.1404445861 + -0.0375899489 + 0.3527422836 + 0.5895059941 + 0.6760030631 + -0.5076126006 + -0.7392623422 + 0.0132692437 + -0.8346161573 + 0.2026807499 + -0.7218313657 + 0.9589786171 + -0.6229051838 + -0.9547711429 + 0.4061259555 + 0.4579649616 + 0.4615444960 + -0.3919750480 + -0.9267557834 + -0.5710993981 + 0.2005682987 + 0.5248500691 + 0.4046681284 + 0.7308473124 + 0.7855321513 + -0.7746103978 + -0.4845300285 + -0.1966284167 + -0.5933739539 + 0.6007168759 + -0.0342825473 + 0.5962257648 + -0.2454026165 + 0.7687166914 + -0.1321004419 + -0.6106033038 + 0.5933472509 + 0.4459810402 + -0.7914373725 + 0.5849022239 + 0.1777308507 + 0.8010165132 + 0.2092244219 + -0.6510281161 + 0.9328737485 + 0.5291249630 + 0.2595942231 + -0.7559767551 + 0.5710066181 + 0.3717779884 + -0.3262483532 + 0.9166803943 + 0.5773037344 + 0.7171216283 + -0.7359247687 + 0.5392165830 + 0.6608359611 + 0.7553789760 + -0.5522299969 + 0.5443030110 + -0.1607857902 + 0.5310334874 + -0.8317164287 + -0.2528936422 + 0.8255494461 + 0.5279435395 + -0.4122358537 + 0.6060879867 + -0.8197901949 + 0.2554582232 + 0.1810220658 + 0.8964682553 + -0.4380934547 + 0.4857699882 + 0.9781173501 + 0.7195456320 + 0.0284250304 + 0.9728349674 + -0.1803011733 + -0.3577765834 + -1.0266185804 + -0.0947395773 + -0.7834041777 + 0.6033552460 + 0.4493940382 + -0.8512709924 + -0.2329562336 + 0.2683477489 + -0.3264257718 + 0.9717097594 + -0.4497752812 + 0.8988156210 + -0.2153016111 + 0.5056696510 + -0.1896210815 + 0.7277435433 + -0.3173184136 + 0.3362553063 + 0.6469075237 + -0.9913954730 + -0.4065041244 + -0.0041164546 + 0.3800137280 + 0.9355221483 + 0.9683722221 + -0.8915159476 + 0.0093641279 + -0.6348801358 + 0.8740168688 + 0.4709464855 + -0.8392846216 + 0.5669099358 + -0.1921021314 + -0.0618402692 + -0.1031965207 + 0.9627667640 + 0.5338355430 + 0.1629296396 + 0.7797567623 + -0.3006163914 + 0.8332474460 + -0.1261913535 + 0.8331925823 + 0.3328949809 + 0.0903138561 + -0.6950751074 + -0.0898254967 + -0.9833441172 + -0.8903603141 + -0.5748690121 + 0.6467078397 + -0.6496717638 + -0.1372357298 + 0.3085304731 + 0.8290296110 + -0.2489603231 + -0.4722871724 + -0.3443414826 + -0.0062130483 + 0.1452338989 + 0.4912973114 + 0.0675005021 + 0.1604254547 + 0.3402383194 + -0.7632570584 + 0.8809147941 + 0.1915587024 + 0.7922473200 + -0.7199044340 + -0.5805599445 + -0.6742127870 + -0.5894669056 + -0.1785797245 + -0.3786720616 + 0.2956393572 + 0.4528662060 + -0.0247784914 + 0.5018312559 + -0.9328920933 + 0.3126197050 + -0.3855751009 + -0.5656185036 + -0.2151892773 + 0.8362469127 + 0.6297846005 + 0.1978396801 + -0.3025116783 + 0.7648811586 + 0.3837422790 + 0.2487965899 + -0.4685132601 + -0.1271186091 + -0.8634090696 + 0.0170306733 + -0.1015943291 + 0.9055501165 + -0.0448870321 + 0.2910608621 + -0.3812695249 + -0.9082529625 + 0.2833036740 + -0.3677467734 + 0.6166230485 + 0.1183197708 + 0.6608863038 + -0.5772403000 + -0.5470672905 + 0.8715508467 + 0.3717581856 + -0.5474937115 + 0.5548923876 + -0.5984551143 + 0.7967770796 + -0.2284826479 + -0.3151070967 + 0.2427160490 + -0.3746707011 + -0.1548492066 + 0.0132892968 + -0.3149808889 + 0.2552878787 + -0.5383015430 + 0.4076411702 + -0.1726142402 + -0.6566115637 + 0.5334769423 + 0.0191115815 + -0.6466781741 + -0.6960827829 + -0.2654510817 + 0.2313016831 + -0.3622966551 + -0.4829493076 + -0.2971117435 + -0.6326009139 + -0.3947439000 + 0.2670287063 + -0.1495154191 + -0.1658961943 + 0.9435646116 + -0.4852909807 + -0.0534898530 + 0.7225623791 + 0.9378465881 + 0.2609465927 + -0.2495287509 + -0.9511974364 + -0.5520646011 + -0.2053242285 + 0.4140109731 + 0.7909505735 + 0.4047620743 + 0.3534255655 + -0.7112809380 + -0.9956953188 + 0.5072225898 + -0.4107874280 + 0.0974594237 + 0.5072222467 + -0.3585552533 + 0.0493966680 + 0.1095156192 + 0.4059948288 + 0.2555250260 + 0.5154085549 + 0.1721115592 + -0.1193801425 + 0.6065908942 + -0.1637487563 + 0.5310889325 + 0.8397475861 + 0.9340955070 + 0.8508671992 + 0.8647427875 + -0.3332267162 + 0.8739981196 + 0.7645937362 + 0.3596009176 + 0.9224035417 + -0.3227578101 + 0.7414840008 + -0.9627168306 + 0.6613699771 + 0.4599671694 + -0.0545567338 + -0.1295071404 + 0.0487249759 + 0.5516470691 + -0.4681848486 + 0.2394680558 + 0.1159050205 + -0.6733051246 + -0.8635570473 + 0.6441690214 + 0.0112435127 + 0.2058878611 + -0.1600446876 + 0.4495196451 + -0.2550121414 + -0.4063662315 + -0.5068572168 + -0.9512594119 + 0.1005229143 + -0.8840001761 + -0.4713289281 + -0.6167753261 + -0.9220990861 + 0.3728886894 + 0.5871447121 + 0.7215845259 + 0.8014524172 + -0.3937772339 + -0.1210609583 + -0.5421447456 + -0.4246492924 + -0.0289298294 + -0.9859879470 + -0.0247458006 + -0.5807406590 + -0.8584462082 + 0.7542516942 + 0.2624979464 + 0.5769681421 + -0.5956735069 + 0.3118632786 + 0.5591593223 + -0.0154406070 + 0.1772751848 + 0.8785491036 + 0.3580697516 + -0.5349736008 + 0.4386911868 + -0.9055824376 + 0.7130386421 + 0.4571054522 + -0.1601640411 + -0.4419555421 + 1.0612822844 + -0.4186982557 + 0.9106682853 + 0.2413858553 + 0.8083791402 + 0.1470830023 + 0.2493111916 + -0.2327571190 + 0.4945731027 + 0.9239340212 + 0.0016529266 + -0.4876669918 + 0.2794132839 + -0.4996922364 + 0.4475313219 + -0.7489620152 + -0.3017885278 + -0.3229844086 + -0.4055481096 + -0.9017506628 + 0.3151169088 + 0.6016466430 + 0.8594429110 + 0.0867742174 + -0.7153427216 + 0.6450007069 + 0.6559758759 + -0.8352342085 + -0.3782614090 + 0.2647803432 + -0.6266534370 + 0.5259610309 + 0.1102622147 + -0.8440107365 + 0.9512701477 + -0.7143339348 + 0.8247199919 + 0.9735593513 + -0.6214924624 + -0.0623794894 + -0.6615987519 + 0.9256782800 + 0.1015085351 + -0.0170811481 + 0.6305888997 + -0.6340887394 + -0.3547316262 + -0.6779836150 + -0.7108818523 + 0.6967969719 + 0.8660282160 + -0.3932739293 + -0.3669251924 + 0.5657274972 + -0.4090309415 + -0.0663775104 + -0.1397750444 + 0.2507005779 + -0.0053645495 + 0.5921298712 + 0.3938309775 + 0.5718104232 + -0.1067650069 + 0.8692014157 + -0.7053458944 + -0.1690888816 + -0.3586512646 + 0.0138747101 + -0.0976174681 + 0.6858033183 + -0.6626115389 + -0.4544376060 + -0.1177146850 + 0.1806165443 + 0.5304920241 + 0.0436130702 + -0.7979616352 + 0.1069534182 + -0.7134526121 + -0.8245171071 + -0.4733570772 + 0.4987410925 + -0.3111956221 + 0.2363179635 + -0.5114211513 + -0.9099994518 + 0.0452048243 + 0.4248975704 + 0.1337406251 + 0.2481348141 + -0.3418195097 + 0.9924347951 + 0.6894843331 + 0.6310231111 + 0.0350748618 + 0.0281270560 + -0.6519263435 + -0.8518614290 + -0.1838735936 + -0.0396026405 + 0.1822824969 + -0.3911053332 + -0.1825701917 + -1.0439847016 + -0.4028521629 + 0.9152187966 + 0.9021261334 + 0.1425833668 + 0.0595993136 + 0.7787929575 + -0.7298665228 + -0.6752066308 + -0.3528689951 + -0.7975196961 + 0.4563602652 + 0.2532123669 + 0.3651736956 + -0.3071541247 + -0.2901063057 + -0.6652505911 + 0.7476464913 + -0.5193000517 + -0.4352398596 + -0.9647132567 + -0.0789378000 + -0.8213319999 + -0.3797297225 + -0.5805284270 + -0.7834258540 + 0.5752607048 + 0.1419524385 + 0.8746330358 + -0.8087281097 + -0.3639061775 + -0.5389342101 + 0.0951326425 + -0.0680046812 + 0.1861368140 + -0.4740268218 + 0.7165121545 + -0.8603270819 + -0.1828170357 + 0.1890127733 + 0.5177855955 + -0.5681711656 + 0.0069677449 + -0.2349627849 + 0.7163461706 + -0.1694876718 + 0.6896230197 + 0.7233887293 + 0.6562295033 + 0.2478838483 + -0.9826015740 + 1.0137290737 + -0.1714205610 + -0.7405327117 + -0.4500346672 + 0.4154490413 + -0.7295605812 + 0.9463435955 + -0.2152926870 + -0.0342632158 + -0.1414486034 + 0.8905344280 + -0.6620320487 + 0.3419034596 + 0.8805711929 + -0.9685558623 + -0.3603368568 + 0.3613168525 + 0.5848540248 + -0.6203652346 + -0.4010136576 + 0.9528242934 + 0.7172550284 + -0.2746106563 + 0.1580671038 + 0.7504150095 + 0.5642660945 + -0.8559551540 + -0.1861070920 + -0.3532219958 + -0.9187184396 + 0.8481077732 + -0.7405647920 + 0.4512765746 + -0.6378843322 + -0.8796848209 + 0.6961003967 + -0.6115673805 + 0.5738496364 + -0.3478128014 + 0.9487228000 + -1.0255869204 + -0.4756552045 + -0.0332890699 + 0.4551526775 + 0.8530763932 + -0.4392807111 + -0.6422561727 + 0.0909061414 + -0.2429604577 + 0.8984193965 + 0.7512657781 + -0.1256755081 + 0.1678192396 + 0.1347802465 + 0.2962302919 + 0.8543295985 + 0.2315345037 + 1.0160554257 + 1.0036471797 + -0.1694772507 + -0.0061540061 + 0.9241748048 + 0.9721038225 + -0.9926291310 + -0.1620663497 + 0.0237579356 + -0.9478753275 + 0.5305655653 + -0.7166330095 + -0.0270316567 + -0.8150030286 + 0.8194337056 + 0.9377724316 + 0.0758792170 + -0.0720361451 + -0.8399096407 + -0.5120174359 + -0.0176462784 + 0.4332125757 + -0.2402356222 + 0.5653615587 + 0.4322524407 + -0.1540767613 + 0.5348785360 + -0.4215213352 + -0.1178492527 + -0.1749253872 + 0.3009615481 + -0.9348721871 + 0.7081780788 + 0.0330368039 + 0.8448207613 + -0.7919317663 + -0.5551772904 + -0.8337667349 + 0.2140841243 + -0.2484494330 + -0.5599993356 + -0.1396220306 + -0.5109235048 + 0.3935796123 + -0.5231329129 + -0.4430366552 + 0.4953939785 + -0.4597203016 + 0.4831267076 + 0.0994882849 + 0.5948925412 + 0.7753819682 + 0.5631191173 + -0.5575669292 + -0.6850529220 + -0.3845978557 + 0.6217256627 diff --git a/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/weightse.001.data b/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/weightse.001.data new file mode 100644 index 0000000000..b78e6646bc --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/weightse.001.data @@ -0,0 +1,676 @@ + -0.9204217177 + -0.3890858779 + 0.1521122945 + 0.2613280526 + -0.3567201299 + -0.6461570957 + -0.0441428519 + 0.5420807739 + 0.5648284188 + -0.2377346778 + 0.6862632106 + -0.8302633101 + -0.4467073815 + -0.3360848462 + 0.1456261973 + -0.5163967785 + 0.1896649811 + -1.0115718142 + 0.6333721129 + 0.2237274188 + -0.6943733935 + 0.6970659266 + 0.9190671189 + -0.6454718038 + -0.1743897900 + -0.4170389847 + 0.7979440593 + -0.0533545376 + -0.4959685003 + -0.9575307928 + -0.7249866419 + 0.2206363085 + 0.2908236758 + 0.0384912204 + -0.2982328606 + -0.4584913341 + -0.3407314060 + 0.1080736610 + 0.7893851597 + 0.3558930755 + -0.0354569427 + 0.4364743743 + -0.6143987877 + 0.0394154021 + 0.0875184608 + 0.3490990106 + -0.4188663336 + 0.5909632236 + 0.4141922129 + -0.3623026683 + 0.2708877613 + 0.5190823762 + -0.1230414847 + 0.3401389303 + 0.0950719456 + 0.3690174115 + 0.7106941470 + 0.8790184988 + -0.7031185473 + 0.2259705351 + -0.8526761142 + -0.8890342314 + -0.6128242750 + -0.5272410640 + 0.6997458877 + 0.8516500822 + 0.3093138675 + 0.7945475208 + -0.0601771759 + 0.4956716939 + -0.9547226252 + 0.4992308887 + 0.4830997428 + -0.7504965008 + -0.3790367776 + 0.2121268663 + 0.0793343913 + 0.0496074318 + 0.1874274282 + 0.3455440981 + -0.5100807839 + -0.5157029450 + -0.6166086500 + 0.8021516599 + 0.3051231571 + -0.3718978204 + -0.2485058108 + -0.4449659770 + 0.9542125244 + 0.7860366573 + -0.2917252706 + -0.7566073539 + 0.1060796867 + -0.6408517055 + 0.7920461175 + -0.1008356177 + -0.7729678157 + -0.2077229096 + 0.4197309940 + -0.6892459767 + -0.2319349185 + 0.2117164295 + 0.7409949472 + 0.5077629501 + 0.0680416198 + 0.3829313976 + -0.5089400560 + -0.1631809407 + -0.3364894607 + 0.9296199676 + 0.0320694475 + -0.0521532542 + 0.0919121071 + 0.9784421402 + -0.5042410746 + -0.1445438461 + 0.2479916188 + -0.6423714677 + -0.8195377758 + -0.3745485984 + 0.7852541856 + 0.8018313033 + -0.7542161353 + -0.7153326346 + -0.4909420700 + -0.8563994734 + -0.2532803327 + -0.2187218676 + 0.7496354442 + -0.6004513110 + 0.7274579841 + 0.0976898591 + 0.0422463941 + 0.5256472938 + 0.7065485629 + 0.7805437722 + 1.1556267715 + 0.0629576645 + 0.8375307155 + -0.1080594206 + 0.7743804777 + 0.0822927063 + 0.0655056596 + 0.0415101685 + 0.6475648753 + -0.8005221990 + -0.2890034330 + 0.3179704194 + -0.0250782299 + 0.7391866907 + 0.2379482236 + 0.1125129463 + -0.4003888637 + 1.0326482136 + -0.7180332999 + -0.4440658862 + -0.4578492465 + 0.0277047476 + -0.6573816278 + -0.8888682382 + -0.0826936053 + 0.5215676856 + 0.6764770552 + -0.8610984349 + -0.4357482313 + -0.9028832087 + -0.1152628572 + -0.0058134993 + 0.0216406102 + -0.7868699543 + -0.4010374489 + 0.7015871589 + 0.7039298604 + 0.4439695878 + 0.3949770702 + 0.3055608647 + -0.0063678433 + -0.1215328990 + 0.5438868105 + 0.0826708069 + -0.0398920167 + -0.1854806333 + -0.7783358378 + -0.2913606710 + -0.0991221463 + -0.7029883280 + 0.6152251521 + -0.8311144423 + -0.1471106359 + 0.2306460250 + 0.3642303156 + -0.9321690080 + -1.0659020644 + -0.5275848806 + 0.1343225237 + 0.3376967770 + 0.3663144636 + -0.2531958558 + -0.2208428091 + -0.4934455740 + 0.7521798463 + -0.9388075859 + 0.6081966336 + 0.2414131572 + 0.0079783212 + 0.7730937392 + -0.2685874538 + -0.4438010075 + -1.0423683407 + -0.7071854376 + 0.5207335077 + 0.3306960433 + -0.1230041501 + -0.3023567720 + 0.2544679335 + -0.6839722918 + -0.9484962125 + -0.9070855858 + -0.2821478438 + -0.6008364327 + 0.6379239243 + -0.5768482168 + 0.2234581630 + 0.3893983635 + -0.7063708520 + 0.8415828394 + 0.3639918839 + 0.4892545222 + 0.8738531877 + -0.6551700369 + 0.3408395701 + 0.7971687044 + -0.1025292245 + -0.3639453211 + -0.0518147644 + 0.7621671642 + -0.6399979051 + 0.0580168419 + -0.6875592557 + -0.6526407085 + 0.6103087980 + 0.2819999171 + 0.5220447876 + -0.8960923867 + 0.3341731426 + -0.8100023659 + 0.9329035925 + 0.0459493647 + -0.1749454628 + -0.5956392738 + -0.9691299718 + -0.8394415936 + 0.5159942281 + -0.6107283568 + -0.6672452476 + -0.5797933886 + 0.5166717385 + 0.6112393703 + -0.7574325464 + -0.2564593884 + -0.7600458275 + -0.4694910032 + 0.7508229176 + 0.5695288420 + 0.2422886802 + -0.4408669927 + -0.7063695571 + -0.3944821754 + 0.5695451096 + 0.7978964308 + 0.0430504691 + 0.2979298582 + 0.9495187916 + 0.3385043471 + 0.7592163836 + 0.5927491362 + 0.5757295943 + 0.5938435614 + -0.3605557384 + 0.6200631160 + 0.8709291909 + -0.7718974395 + 0.9020602047 + 0.6447130871 + -0.1266142435 + -0.5740083616 + -0.6424576985 + 0.8517608325 + -0.9777361841 + 0.2613851733 + -0.4392103809 + 0.1031834545 + 0.9205686815 + -0.1449926198 + -0.3546307773 + -1.0060947549 + -0.6473112267 + -0.5051473602 + 1.0420027806 + 0.8818097648 + 0.9323399324 + -0.2931164567 + 0.2933135889 + -0.2889429464 + -0.0100941623 + 0.9459692000 + -0.4809195009 + -0.5681108361 + 0.8079438015 + -0.6404084327 + 0.2446745314 + -0.5837393280 + -0.0632273299 + 0.8939935504 + -0.4589441061 + -0.9939418726 + -0.1049859793 + 0.2375121653 + 0.6340748577 + 0.1736986580 + -0.7853849257 + 0.1016152971 + -0.1050792955 + -0.7098523035 + -0.2475290039 + -0.4169170393 + -0.6571069657 + 0.5610073939 + -0.6352328657 + -0.4613245312 + 0.2319687192 + 0.0424861456 + 0.7556534379 + -0.0278704582 + 0.3298208919 + 0.7604167431 + 0.5260335361 + 0.6662856946 + 0.0879100698 + 0.1106085153 + 0.4211525260 + 0.4559003766 + -0.9030857586 + -0.3286532544 + -0.5987238268 + -0.1802436895 + 0.0362355121 + -0.2316400628 + -0.4780609094 + 0.3170233775 + -0.6719928182 + 0.2690834901 + -0.9859283131 + -0.8579330847 + 0.4971897165 + 0.0565629941 + 0.2975622712 + 0.0558968169 + -0.1020887844 + -0.4846765724 + -0.3474658620 + -0.5760512782 + 0.5173047490 + -0.0736302259 + -0.0437536043 + -0.6348289885 + 0.3168088316 + 0.3015661169 + -0.0267930139 + -0.0982616470 + 0.8711151865 + 0.0524821343 + -0.5016022941 + -0.6291017543 + 0.1884788113 + -0.7659746799 + -0.7653583955 + -0.2425399788 + 0.6633875577 + 0.0020665091 + 0.8360598786 + 0.8797299847 + 0.5484591177 + -0.0069701399 + 0.4569649457 + -0.9203322632 + 0.9098328250 + 0.6286545650 + 0.2048504006 + -0.8960668511 + 0.7502217654 + -0.0678398871 + -0.3358807767 + -0.9257081984 + 0.6498511387 + -0.5966120086 + 0.3189843273 + -0.0912916594 + 0.6292409481 + -0.6652094658 + 0.6730520272 + -0.4332730113 + 0.1973808051 + -0.8090908292 + -0.1254508679 + 0.8658045063 + -0.6713264536 + 0.5819810700 + 1.0661800176 + -1.0355761262 + -0.7773518424 + -0.9705845772 + -0.5567817638 + 0.5024687158 + -0.7612534181 + -0.0883371593 + 0.1988845043 + 0.2108837265 + -0.6198379316 + 0.9299995657 + -0.0321128184 + 0.6333458884 + 0.2343779829 + -0.6612172105 + -0.0599368490 + -0.0115454758 + 0.7856875000 + -0.2882082848 + 0.8750069522 + 0.5471763945 + 0.6136709763 + -0.3654908766 + 0.2173816318 + 0.5131433324 + -0.2161771815 + -0.9972779197 + 0.1560030849 + -0.4195355367 + 0.8297057432 + 0.7598486331 + 0.5529076930 + -0.2334067313 + 0.5701923739 + -0.2050598133 + -0.3152051906 + -0.5561276676 + 0.3335449171 + 0.7772411170 + -0.2143847174 + -0.6648071571 + -0.8148231389 + -0.3726263363 + 0.0860034645 + -0.1000979727 + 0.1370102865 + -0.2096973296 + 0.4621685249 + 0.2362775165 + 0.0114329133 + -0.4256142419 + -0.7591580347 + 1.0309618190 + -0.0615346348 + 0.2603055476 + 0.8878466402 + 0.1933188386 + 0.3167411587 + 0.4101989369 + -0.7757794029 + -0.8342456254 + -0.9096189171 + 0.0252971177 + -0.8677268266 + 0.4998131651 + 0.9192183943 + -0.2495374796 + 0.7233753604 + 0.6979226814 + 0.5574512037 + -0.2480090605 + -0.4801191238 + 0.3688933249 + -0.3280987216 + 0.6674443088 + 0.9704012046 + 0.5922874894 + -0.3384011991 + -0.0900780479 + 0.2169386247 + 0.3529824269 + 1.0545666323 + -0.0641055864 + 0.1904011598 + 0.4106505021 + 0.1197348177 + -0.2373999687 + -0.4642325377 + -0.5984005043 + 0.2695392789 + 0.0899761156 + -0.5752805296 + 0.5018346381 + -0.6529092787 + -0.3612750238 + -0.0923432543 + 0.3595105840 + -0.1120658675 + 0.0424358443 + 0.0449633853 + 0.1565843240 + -0.4554082695 + 0.0171294341 + 0.6714629488 + -0.5181393910 + -0.6359065538 + -0.4538151075 + 0.8439399383 + -0.5788203436 + 0.9606415119 + 0.0448854643 + -0.1030940137 + -0.6017035171 + 0.3516757186 + 0.0754367580 + -0.1591802274 + 0.3908837748 + 0.3682369227 + -0.4704085351 + 0.0445802898 + -0.0193954481 + -0.6748698223 + 0.2863819691 + 0.4304279664 + -0.2218729376 + 0.3588861753 + 0.0420791890 + 0.3336474155 + -0.4472791468 + -0.3441409599 + 0.3196127034 + -0.7394329978 + -0.8734724392 + -0.2364006734 + 0.1578315400 + -0.5038725010 + -0.3107255834 + -0.7982290033 + 0.5956309614 + 0.3423890266 + 0.2542794079 + -0.4197012379 + 1.0839639421 + 0.8457189682 + 0.0783291919 + -0.8484079547 + 0.3269404584 + -0.2283401028 + 0.0749115058 + -0.7726331677 + -0.2065598801 + 0.6288774077 + -0.5710251501 + 0.3633560553 + 0.8497310157 + -0.9667799755 + -0.5840146559 + -0.9022470872 + -0.4453182459 + 0.3475609780 + 0.2699015342 + -0.1264272742 + -0.7891420963 + 0.3890616963 + 0.5287746382 + 0.5609912201 + 0.2970037217 + -0.2510486401 + 0.8066394080 + 0.7608862506 + -1.0039248525 + 0.4007339509 + 0.2194547203 + -0.2928265392 + 0.7400064947 + 0.2408622193 + -0.1807236957 + 0.8597936762 + -0.0745409051 + 0.4347072825 + -0.8532634007 + 0.1962545948 + 0.0062879915 + 0.8094743780 + -0.7843338177 + -0.5971673179 + -0.2286995565 + -0.4006405280 + -0.4472324511 + -0.7752305267 + -0.4181793622 + -0.1944009917 + -0.0735536381 + 0.0237522430 + 0.4684326615 + 0.2538676151 + -0.5923000848 + -0.4464468236 + -0.4840185890 + -0.8360238550 + 0.7984587459 + 0.7708632631 + -0.8563149299 + 0.9073131219 + 0.2177380799 + -0.6416847576 + 0.5542756149 + -1.0566988762 + -0.3469116612 + -0.2373341680 + 0.4289643534 + 0.0743749663 + 0.5117984128 + -0.1725958291 + -0.2775141489 + -0.5130770067 + -0.4160606972 + 0.0533607400 + 0.6639604439 + -0.6555556249 + -0.5070151151 + -0.4281135235 + -0.2931071771 + -0.3531345679 + -0.8364375769 + 0.7117064021 + 0.1662706556 + -0.0173748525 + 0.3659003309 + -0.7650361424 + 0.0373456976 + 0.8584659059 + -0.2358130440 + 0.3515398519 + -0.2182691659 + 0.8681659528 + -0.6495171517 + -0.1119565890 + 0.5165285820 + 0.0710607524 + -0.1370656072 + -0.7757654327 + 0.1629299537 + -0.1275905788 + -0.1572958718 + -0.7478543233 + 0.8760268397 + -0.5332872297 + -0.4564493938 + 0.3919373820 + 0.1563630252 + -0.7175775332 + 0.1806125865 + -0.5339425819 + 1.2569759324 + -0.3351099315 + 0.9695197520 + -0.1140691463 + 0.1771659523 + 0.1073161514 + 0.1570879856 + -0.5316120061 + -0.3638474465 + 0.5728392999 + 0.5175599335 + 0.2082137126 + -0.6523690003 diff --git a/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/weightse.008.data b/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/weightse.008.data new file mode 100644 index 0000000000..a66d6f4b13 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/weightse.008.data @@ -0,0 +1,661 @@ + 0.7059554103 + 0.3270412537 + -0.6963072690 + 0.4828653898 + 0.6190307873 + -0.3971467595 + -0.3646026957 + -0.2638451975 + -0.8311291101 + -0.3419711978 + -0.5877899591 + -0.9151864942 + -0.4032204242 + -0.4977239920 + 0.7244821531 + 0.1528812032 + 0.5538013131 + 0.4762048876 + 0.4556612132 + -0.4217569019 + 1.0219615978 + 0.2426934306 + 1.0145197870 + 0.0329143433 + -0.7387239956 + 0.3613246978 + 0.8464444538 + 0.4800979841 + 0.8205410166 + -0.0812493876 + -0.1211564161 + -0.8456188148 + -0.3427793119 + -0.4461146297 + -0.1214226224 + -0.4889760945 + -0.5590590217 + -0.1730208609 + -0.0606903949 + -0.8269620951 + 0.6654235395 + 0.1063133877 + 1.0505137389 + -0.7024411699 + -0.3724995030 + 0.3523677251 + -0.6936501368 + 0.7202337121 + -0.0175267838 + 0.9000005311 + -0.8051382526 + 0.6396746655 + 0.6557206370 + -0.7355887491 + -0.2765013777 + 0.5292359475 + -0.9256712517 + 0.6430024820 + -0.8855477024 + -0.3040939309 + -0.4433099932 + -0.1671520180 + -0.6965270066 + 0.8184425718 + 0.5423414979 + -0.5705334850 + 0.6239640436 + -0.4577322290 + -0.4307841871 + -0.3826968529 + -0.1352089703 + 1.0807869608 + 0.1350552438 + 0.0317740184 + -0.9562139253 + -0.3787643344 + 0.5428644473 + 0.1631198805 + 0.5287867198 + 0.0503579316 + -0.8578403944 + -0.6181312980 + -0.6192929940 + -0.9108655601 + -0.2401901548 + -0.8432702735 + 0.2913583369 + 1.0217828593 + -0.1469501597 + -0.0454864853 + 0.6794456753 + 0.2520971139 + -0.2113302928 + -0.5281641398 + 0.0606237138 + 0.4326204002 + 0.6757805417 + -0.8601729777 + -0.7093728958 + 0.4693928765 + 0.2736509008 + 0.9172010060 + 0.4279067929 + -0.9459062048 + 0.2259274537 + 0.0829568610 + 0.1878528064 + -0.0321063353 + 0.2871537117 + 0.6435521318 + 0.6262316468 + -0.5810463993 + -0.7225771294 + 0.0415269976 + -0.8118365276 + 0.2011729030 + -0.7260314490 + 0.9623633088 + -0.5923454799 + -0.9356450096 + 0.1586216112 + 0.4557248930 + 0.4428769137 + -0.5245196059 + -0.9146085985 + -0.6256241184 + 0.2031465807 + 0.5786816820 + 0.3631946180 + 0.7029151471 + 0.7637275288 + -0.7078935499 + -0.4315845700 + -0.2646786613 + -0.5731113301 + 0.4771943559 + 0.0303182521 + 0.6017677399 + -0.2983815903 + 0.8080161767 + -0.1537251560 + -0.6949005887 + 0.6175611126 + 0.4774319444 + -0.7650953288 + 0.5631676529 + 0.1663279174 + 0.8179838488 + 0.2403684215 + -0.6010828028 + 0.7134608182 + 0.4405474098 + 0.1997630579 + -0.6755784858 + 0.5744394349 + 0.3946970633 + -0.3674425188 + 0.9570614798 + 0.6009063044 + 0.6201114158 + -0.6367458351 + 0.5313332424 + 0.6402980756 + 0.6988587163 + -0.4688690930 + 0.4034112949 + -0.0881560400 + 0.5307253256 + -0.9227331785 + -0.1764710118 + 0.7447439544 + 0.4514772310 + -0.4052826702 + 0.6207360752 + -0.8063669442 + 0.2373649412 + 0.1772478293 + 0.8887463218 + -0.4072251632 + 0.4898660165 + 0.8043190315 + 0.6079675002 + -0.0520789526 + 1.2730302548 + -0.2029390929 + -0.2057965602 + -1.1044891482 + -0.0414825400 + -0.7019718727 + 0.4536885957 + 0.6265883694 + -0.8907649268 + -0.2901156678 + 0.2371009614 + -0.1985319826 + 0.8446351093 + -0.3835965198 + 0.8860820088 + -0.3434191963 + 0.5942708655 + -0.3151702181 + 0.6692082089 + -0.3454416214 + 0.3452339579 + 0.6332216728 + -0.9700023198 + -0.4055381926 + -0.0355149584 + 0.3993968037 + 0.8704729420 + 0.7604167805 + -0.9467715231 + -0.0538438193 + -0.3568811236 + 0.8729153053 + 0.6064032025 + -0.9018643963 + 0.6096202633 + -0.1629901482 + -0.2102066800 + 0.0418629788 + 0.9461284119 + 0.4613308589 + 0.1256943942 + 0.8828697808 + -0.2766490154 + 0.7811020735 + -0.1545083060 + 0.8004130438 + 0.3679158189 + -0.0265489216 + -0.7118616309 + -0.1264359181 + -0.9277114325 + -0.9355174106 + -0.4718635331 + 0.5817545548 + -0.6982732602 + -0.1671310049 + 0.1898598368 + 0.7099377849 + -0.4315402269 + -0.5776648746 + -0.3974497971 + -0.0331213292 + 0.0646055872 + 0.4276625592 + 0.1290703082 + 0.2219742921 + 0.2753971848 + -0.7072481023 + 0.8105753204 + 0.2247370729 + 0.7730055000 + -0.6209426987 + -0.5411414259 + -0.7731702568 + -0.6559320148 + -0.0755143701 + -0.4271403361 + 0.3461391136 + 0.3417807216 + 0.0184106155 + 0.5513405590 + -0.9229149080 + 0.3778375365 + -0.5859511746 + -0.5101791615 + -0.1856282699 + 0.9710670331 + 0.5635923003 + -0.1112938287 + -0.3242495229 + 0.8414739826 + 0.3827220295 + 0.3038715732 + -0.4112382338 + -0.0920345335 + -0.8762491125 + -0.0290280828 + -0.1545475389 + 0.5126446354 + -0.0427995278 + 0.2226437635 + -0.2097325805 + -0.8791256965 + 0.5245989490 + -0.2850807242 + 0.2915403972 + 0.0388828733 + 0.4712610496 + -0.4763792207 + -0.6202220605 + 0.7065563132 + 0.4389203799 + -0.6202401377 + 0.4799276035 + -0.3919167546 + 0.7818915886 + -0.4150139967 + -0.5392546384 + 0.1999568255 + -0.4016607533 + -0.2214671535 + 0.0185862788 + -0.3383099818 + 0.2341326634 + -0.4936292943 + 0.3704642374 + -0.1905999828 + -0.6392079429 + 0.5426081711 + 0.0577432910 + -0.7137274551 + -0.6305892988 + -0.2896260228 + 0.2198150488 + -0.2953854579 + -0.3291196787 + -0.3184137743 + -0.5783357391 + -0.3965853066 + 0.2753442744 + -0.1381662878 + -0.2153889807 + 0.8826328638 + -0.5031027535 + -0.0169396930 + 0.5905112079 + 0.8329543750 + 0.5040034097 + -0.4057313868 + -0.9032904717 + -0.0420881092 + -0.5384331098 + 0.7157622261 + 0.7444845842 + 0.3982970713 + 0.3807439306 + -0.7093090571 + -0.9186332195 + 0.1758165519 + -0.2936914364 + 0.0916198723 + 0.5356016954 + -0.3221428577 + -0.0415891409 + 0.0620953366 + 0.4467405457 + 0.1981172492 + 0.5285643340 + 0.1085165576 + -0.1184786705 + 0.6077267684 + -0.1420929770 + 0.5731801739 + 0.6227406456 + 0.9620074715 + 0.8490074878 + 0.9362903172 + -0.5057953427 + 0.7232282422 + 0.6995187786 + 0.5711734509 + 0.8734445410 + -0.2051459396 + 0.6597777224 + -0.8903637293 + 0.6837552666 + 0.3306572551 + 0.0570701747 + -0.1489858225 + 0.0359842033 + 0.4906376652 + -0.3606952376 + 0.3330177582 + 0.1465340738 + -0.6217662946 + -0.5705314998 + 0.4410674000 + 0.1219662330 + 0.1473201459 + -0.2329137189 + 0.4086990983 + -0.3294037942 + -0.3072180886 + -0.5955341346 + -0.8755348844 + 0.1293538474 + -0.8731595053 + 0.0908548875 + -0.8553159417 + -0.9554948917 + 0.5162502107 + 0.6595608439 + 0.6658005530 + 0.8071896899 + -0.5075111258 + -0.3702491150 + -0.8165489848 + -0.3544039739 + 0.0640174136 + -0.8874649470 + 0.3488438078 + -0.6485081734 + -0.8894295941 + 0.6620174977 + 0.1436414822 + 0.5153693607 + -0.5055985622 + 0.3475276708 + 0.5959987026 + -0.1391022732 + 0.1675133773 + 0.8193941177 + 0.4471004159 + -0.5270840497 + 0.4290683737 + -0.8979001370 + 0.7832581113 + 0.6417166144 + -0.1368274109 + -0.3522653815 + 1.0441250654 + -0.2395379537 + 0.8580799449 + -0.0389485442 + 0.6100646644 + 0.4963950500 + 0.3918289484 + -0.3973449051 + 0.4852352488 + 0.8959630161 + 0.0037728442 + -0.5389766063 + 0.3209411781 + -0.4118207699 + 0.3170692058 + -0.6112952942 + -0.1783209683 + -0.3613652756 + -0.4437654874 + -0.8162848193 + 0.5383884320 + 0.6206342410 + 0.7399253915 + 0.2576662702 + -0.6991193103 + 0.6458670116 + 0.6359505144 + -0.8614888917 + -0.4364971410 + 0.3140537477 + -0.7007379188 + 0.5574459567 + 0.0968387286 + -0.8535521100 + 0.8683360982 + -0.8004420276 + 0.8172673232 + 1.0194018870 + -0.7115632942 + -0.0332603046 + -0.7047725535 + 0.8689103772 + -0.2153443938 + -0.1033774054 + 0.6260273257 + -0.8350477063 + -0.0386191740 + -0.6929678282 + -0.7384682172 + 0.6416105171 + 0.7622353252 + -0.3876754987 + -0.0976554640 + 0.4329428562 + -0.3921009642 + -0.1309682176 + -0.2247897804 + -0.0168939603 + 0.0183562826 + 0.6505278435 + 0.3453244872 + 0.4130576111 + -0.1728616074 + 0.8693078578 + -0.6829366270 + -0.2191063461 + -0.2831385089 + 0.2284952515 + -0.0279698201 + 0.6989477888 + -0.6133666784 + -0.4987286386 + -0.1452792866 + 0.0712386228 + 0.6156780866 + -0.0400875824 + -0.7615680754 + 0.1290922112 + -0.6658924258 + -0.8345649568 + -0.5443670820 + 0.4816110824 + -0.3449383811 + 0.2886147595 + -0.4378887623 + -0.9371529312 + 0.1045406164 + 0.3932260783 + 0.2752084607 + 0.1814527216 + -0.1775405112 + 1.0685752108 + 0.5990474503 + 0.6021958194 + 0.0551747631 + 0.1055465704 + -0.6053510840 + -0.6506144476 + -0.0741603451 + 0.0090392873 + 0.2045025063 + -0.4781022051 + -0.2293780166 + -0.9960570834 + -0.5201790586 + 1.0164998384 + 0.7288111916 + 0.1417528795 + 0.1071142373 + 0.7881410576 + -0.4822513208 + -0.7156728419 + -0.3935481577 + -0.7733693160 + 0.5246759825 + 0.3407302981 + 0.4548641558 + -0.2068535967 + -0.1649316036 + -0.6315615834 + 0.9700455187 + -0.5779436236 + -0.4218804285 + -0.9606854545 + -0.0983985000 + -0.7261310067 + -0.3436863506 + -0.6817386964 + -0.6446186946 + 0.4362963755 + 0.1893713211 + 0.9115416413 + -0.5887616141 + -0.2896035883 + -0.5783337128 + 0.1599300242 + 0.0087457405 + 0.1721412119 + -0.4867249018 + 0.7378585555 + -0.7026878933 + -0.1655095163 + 0.2094691226 + 0.6002739629 + -0.5171355385 + -0.0173132561 + -0.2380956229 + 0.6635455096 + -0.2501503261 + 0.6133652264 + 0.5780862620 + 0.6577902668 + 0.2769433310 + -0.9776496994 + 0.8134599042 + -0.0190719027 + -0.7318424178 + -0.4826918411 + 0.3888605289 + -0.6819514697 + 0.9505006296 + -0.1485141208 + 0.0939239244 + -0.1520702891 + 0.7338668220 + -0.6425614935 + 0.3192698130 + 0.9165973613 + -0.9669436343 + -0.4954173590 + 0.4112375957 + 0.5458122867 + -0.8229239184 + -0.5429910248 + 0.9275309325 + 0.7127841454 + -0.2567688469 + -0.1854437513 + 0.7619540377 + 0.6155455350 + -0.8155913346 + -0.1551608561 + -0.4265190006 + -0.9237142868 + 0.6865251218 + -0.7229777878 + 0.4915316231 + -0.2854209783 + -0.8598012727 + 0.7645933695 + -0.5502033158 + 0.4798885599 + -0.3823706115 + 1.0391022343 + -1.0530272356 + -0.4066625689 + -0.1466145889 + 0.4000785355 + 0.8121005453 + -0.3908539269 + -0.4503908647 + 0.1629499183 + -0.0915027514 + 0.8615411937 + 0.7777514854 + -0.0702736026 + 0.0317188077 + 0.0321728247 + 0.2638355092 + 0.9873595251 + 0.1372122762 + 0.9002071334 + 0.9683609528 + -0.1434027270 + 0.0115974373 + 0.7104187075 + 0.9803357208 + -0.8746257674 + -0.1268704133 + 0.0259584427 + -0.9617033357 + 0.5290441297 + -1.1523602359 + 0.2565233342 + -0.5561208083 + 0.2822574217 + 0.9562597424 + -0.1492012448 + -0.1082100677 + -0.3810973294 + -0.3577272526 + 0.0341348973 + 0.5814419788 + -0.2362748063 + 0.2740130803 + 0.2005358826 + -0.1874268796 + 0.7040305804 diff --git a/examples/interface-LAMMPS/carbon-chain/lammps-nnp/carbon-chain.data b/examples/interface-LAMMPS/carbon-chain/lammps-nnp/carbon-chain.data deleted file mode 100644 index 6e4467a4fa..0000000000 --- a/examples/interface-LAMMPS/carbon-chain/lammps-nnp/carbon-chain.data +++ /dev/null @@ -1,25 +0,0 @@ -Carbon chain, first structure from input.data - -12 atoms - -2 atom types - - -12.94 12.67 xlo xhi - -0.36 1.20 ylo yhi - -0.67 1.17 zlo zhi - -Atoms - -1 2 0.0 1.1729073318400078 -0.17250595988097372 -0.66741810230359422 -2 2 0.0 -1.1595817453608341 -0.35063784106789647 -0.46759951235815161 -3 2 0.0 3.7259094240411681 -0.083808446129817402 -0.22980808620118351 -4 2 0.0 -3.6915315204094927 -0.33414993292840278 -0.21088572536199013 -5 2 0.0 6.0775914248949645 -0.16674672212588620 -0.14499820679122288 -6 2 0.0 -6.0680299107700124 -0.0025620260955245030 -0.070543207699589230 -7 2 0.0 8.5916667587931013 -0.080658783933167305 0.40220650606187225 -8 2 0.0 -8.6089840636623833 0.11721101618520001 0.098323591084281514 -9 2 0.0 10.870494591100982 0.51580223738887498 0.43585444122535055 -10 2 0.0 -10.887890663537627 0.41179249277052421 0.69490967680382398 -11 1 0.0 12.661796981509699 1.1948282077976258 1.168905425796274 -12 1 0.0 -12.930485451086453 0.52506382642642058 0.72809053422821779 - diff --git a/examples/interface-LAMMPS/carbon-chain/nnp-predict/nnatoms.out b/examples/interface-LAMMPS/carbon-chain/nnp-predict/nnatoms.out deleted file mode 100644 index 1cd644f341..0000000000 --- a/examples/interface-LAMMPS/carbon-chain/nnp-predict/nnatoms.out +++ /dev/null @@ -1,28 +0,0 @@ -################################################################################ -# Energy contributions calculated from NNP. -################################################################################ -# Col Name Description -################################################################################ -# 1 conf Configuration index (starting with 1). -# 2 index Atom index (starting with 1). -# 3 Z Nuclear charge of atom. -# 4 Qref Reference atomic charge. -# 5 Qnnp NNP atomic charge. -# 6 Eref_atom Reference atomic energy contribution. -# 7 Ennp_atom Atomic energy contribution (physical units, no mean or offset energy added). -############################################################################################################################# -# 1 2 3 4 5 6 7 -# conf index Z Qref Qnnp Eref_atom Ennp_atom -############################################################################################################################# - 1 1 6 -8.0236691666699996E-03 -5.4940777124785694E-04 0.0000000000000000E+00 -2.7252758438967251E-01 - 1 2 6 -8.5542791666700004E-03 1.7904667668415885E-04 0.0000000000000000E+00 -2.6201120067716605E-01 - 1 3 6 -9.8619091666699993E-03 4.6513304390162464E-04 0.0000000000000000E+00 -2.7103119771937922E-01 - 1 4 6 -1.0058389166700000E-02 -1.5490420833643749E-04 0.0000000000000000E+00 -2.7443374161969575E-01 - 1 5 6 -6.7201291666699999E-03 -7.4340409566865174E-04 0.0000000000000000E+00 -2.6477801879627783E-01 - 1 6 6 -4.1796691666700003E-03 -4.7104636803528180E-04 0.0000000000000000E+00 -2.6999315020905884E-01 - 1 7 6 -2.8382559166699999E-02 1.6513804305354068E-03 0.0000000000000000E+00 -2.0720891023683383E-01 - 1 8 6 -3.1433549166699999E-02 1.8820684196788993E-03 0.0000000000000000E+00 -2.0898842130478207E-01 - 1 9 6 -5.3990979166700002E-02 2.3219058330200496E-02 0.0000000000000000E+00 -1.7866769303892424E-01 - 1 10 6 -4.9556739166700003E-02 2.3619055165260732E-02 0.0000000000000000E+00 -1.7512355454164297E-01 - 1 11 1 1.0498083083300000E-01 -2.4351346706226538E-02 0.0000000000000000E+00 -4.3254848641240384E-01 - 1 12 1 1.0578104083300000E-01 -2.4745632916746550E-02 0.0000000000000000E+00 -4.3286876975432331E-01 diff --git a/examples/interface-LAMMPS/carbon-chain/nnp-predict/output.data b/examples/interface-LAMMPS/carbon-chain/nnp-predict/output.data deleted file mode 100644 index 2e13fe1364..0000000000 --- a/examples/interface-LAMMPS/carbon-chain/nnp-predict/output.data +++ /dev/null @@ -1,17 +0,0 @@ -begin -comment -atom 1.1728409548600001E+00 -1.7250422268400001E-01 -6.6744851686499995E-01 C -5.4940777124785694E-04 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 -atom -1.1595434821999999E+00 -3.5064100044500002E-01 -4.6759810719400002E-01 C 1.7904667668415885E-04 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 -atom 3.7259405496900002E+00 -8.3797517909699998E-02 -2.2977716867299999E-01 C 4.6513304390162464E-04 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 -atom -3.6914698311600000E+00 -3.3417264316700002E-01 -2.1088223314999999E-01 C -1.5490420833643749E-04 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 -atom 6.0775858677099999E+00 -1.6674522604200001E-01 -1.4502403522800000E-01 C -7.4340409566865174E-04 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 -atom -6.0680978936700001E+00 -2.5373350848899999E-03 -7.0535761072400005E-02 C -4.7104636803528180E-04 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 -atom 8.5916435346399993E+00 -8.0691507583099994E-02 4.0223683161899998E-01 C 1.6513804305354068E-03 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 -atom -8.6089256457300003E+00 1.1719224535400000E-01 9.8285177790399997E-02 C 1.8820684196788993E-03 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 -atom 1.0870540581500000E+01 5.1581338865000004E-01 4.3582652209299999E-01 C 2.3219058330200496E-02 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 -atom -1.0887958110400000E+01 4.1180782131900001E-01 6.9494856534200000E-01 C 2.3619055165260732E-02 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 -atom 1.2661965991000001E+01 1.1950244671400001E+00 1.1691448208999999E+00 H -2.4351346706226538E-02 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 -atom -1.2930732213100001E+01 5.2505855179600003E-01 7.2801145690299995E-01 H -2.4745632916746550E-02 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 -energy -3.8165074473359914E+02 -charge 0.0000000000000000E+00 -end diff --git a/src/interface/LAMMPS/fix.cpp b/src/interface/LAMMPS/fix.cpp deleted file mode 100644 index 2d0b2f6e8f..0000000000 --- a/src/interface/LAMMPS/fix.cpp +++ /dev/null @@ -1,4642 +0,0 @@ -# include -# include -# include -# include -# include -# include - -using namespace std; - -# include "cg.h" - -//****************************************************************************80 - -int i4_min ( int i1, int i2 ) - -//****************************************************************************80 -// -// Purpose: -// -// I4_MIN returns the minimum of two I4's. -// -// Licensing: -// -// This code is distributed under the GNU LGPL license. -// -// Modified: -// -// 13 October 1998 -// -// Author: -// -// John Burkardt -// -// Parameters: -// -// Input, int I1, I2, two integers to be compared. -// -// Output, int I4_MIN, the smaller of I1 and I2. -// -{ - int value; - - if ( i1 < i2 ) - { - value = i1; - } - else - { - value = i2; - } - return value; -} -//****************************************************************************80 - -double *orth_random ( int n, int &seed ) - -//****************************************************************************80 -// -// Purpose: -// -// ORTH_RANDOM returns the ORTH_RANDOM matrix. -// -// Discussion: -// -// The matrix is a random orthogonal matrix. -// -// Properties: -// -// The inverse of A is equal to A'. -// A is orthogonal: A * A' = A' * A = I. -// Because A is orthogonal, it is normal: A' * A = A * A'. -// Columns and rows of A have unit Euclidean norm. -// Distinct pairs of columns of A are orthogonal. -// Distinct pairs of rows of A are orthogonal. -// The L2 vector norm of A*x = the L2 vector norm of x for any vector x. -// The L2 matrix norm of A*B = the L2 matrix norm of B for any matrix B. -// det ( A ) = +1 or -1. -// A is unimodular. -// All the eigenvalues of A have modulus 1. -// All singular values of A are 1. -// All entries of A are between -1 and 1. -// -// Discussion: -// -// Thanks to Eugene Petrov, B I Stepanov Institute of Physics, -// National Academy of Sciences of Belarus, for convincingly -// pointing out the severe deficiencies of an earlier version of -// this routine. -// -// Essentially, the computation involves saving the Q factor of the -// QR factorization of a matrix whose entries are normally distributed. -// However, it is only necessary to generate this matrix a column at -// a time, since it can be shown that when it comes time to annihilate -// the subdiagonal elements of column K, these (transformed) elements of -// column K are still normally distributed random values. Hence, there -// is no need to generate them at the beginning of the process and -// transform them K-1 times. -// -// For computational efficiency, the individual Householder transformations -// could be saved, as recommended in the reference, instead of being -// accumulated into an explicit matrix format. -// -// Licensing: -// -// This code is distributed under the GNU LGPL license. -// -// Modified: -// -// 11 July 2008 -// -// Author: -// -// John Burkardt -// -// Reference: -// -// Pete Stewart, -// Efficient Generation of Random Orthogonal Matrices With an Application -// to Condition Estimators, -// SIAM Journal on Numerical Analysis, -// Volume 17, Number 3, June 1980, pages 403-409. -// -// Parameters: -// -// Input, int N, the order of the matrix. -// -// Input/output, int &SEED, a seed for the random number -// generator. -// -// Output, double ORTH_RANDOM[N*N] the matrix. -// -{ - double *a; - int i; - int j; - double *v; - double *x; -// -// Start with A = the identity matrix. -// - a = r8mat_zero_new ( n, n ); - - for ( i = 0; i < n; i++ ) - { - a[i+i*n] = 1.0; - } -// -// Now behave as though we were computing the QR factorization of -// some other random matrix. Generate the N elements of the first column, -// compute the Householder matrix H1 that annihilates the subdiagonal elements, -// and set A := A * H1' = A * H. -// -// On the second step, generate the lower N-1 elements of the second column, -// compute the Householder matrix H2 that annihilates them, -// and set A := A * H2' = A * H2 = H1 * H2. -// -// On the N-1 step, generate the lower 2 elements of column N-1, -// compute the Householder matrix HN-1 that annihilates them, and -// and set A := A * H(N-1)' = A * H(N-1) = H1 * H2 * ... * H(N-1). -// This is our random orthogonal matrix. -// - x = new double[n]; - - for ( j = 0; j < n - 1; j++ ) - { -// -// Set the vector that represents the J-th column to be annihilated. -// - for ( i = 0; i < j; i++ ) - { - x[i] = 0.0; - } - for ( i = j; i < n; i++ ) - { - x[i] = r8_normal_01 ( seed ); - } -// -// Compute the vector V that defines a Householder transformation matrix -// H(V) that annihilates the subdiagonal elements of X. -// -// The COLUMN argument here is 1-based. -// - v = r8vec_house_column ( n, x, j+1 ); -// -// Postmultiply the matrix A by H'(V) = H(V). -// - r8mat_house_axh ( n, a, v ); - - delete [] v; - } - delete [] x; - - return a; -} -//****************************************************************************80 - -double *pds_random ( int n, int &seed ) - -//****************************************************************************80 -// -// Purpose: -// -// PDS_RANDOM returns the PDS_RANDOM matrix. -// -// Discussion: -// -// The matrix is a "random" positive definite symmetric matrix. -// -// The matrix returned will have eigenvalues in the range [0,1]. -// -// Properties: -// -// A is symmetric: A' = A. -// -// A is positive definite: 0 < x'*A*x for nonzero x. -// -// The eigenvalues of A will be real. -// -// Licensing: -// -// This code is distributed under the GNU LGPL license. -// -// Modified: -// -// 15 June 2011 -// -// Author: -// -// John Burkardt -// -// Parameters: -// -// Input, int N, the order of the matrix. -// -// Input/output, int &SEED, a seed for the random -// number generator. -// -// Output, double PDS_RANDOM[N*N], the matrix. -// -{ - double *a; - int i; - int j; - int k; - double *lambda; - double *q; - - a = new double[n*n]; -// -// Get a random set of eigenvalues. -// - lambda = r8vec_uniform_01_new ( n, seed ); -// -// Get a random orthogonal matrix Q. -// - q = orth_random ( n, seed ); -// -// Set A = Q * Lambda * Q'. -// - for ( j = 0; j < n; j++ ) - { - for ( i = 0; i < n; i++ ) - { - a[i+j*n] = 0.0; - for ( k = 0; k < n; k++ ) - { - a[i+j*n] = a[i+j*n] + q[i+k*n] * lambda[k] * q[j+k*n]; - } - } - } - delete [] lambda; - delete [] q; - - return a; -} -//****************************************************************************80 - -double r8_normal_01 ( int &seed ) - -//****************************************************************************80 -// -// Purpose: -// -// R8_NORMAL_01 samples the standard normal probability distribution. -// -// Discussion: -// -// The standard normal probability distribution function (PDF) has -// mean 0 and standard deviation 1. -// -// The Box-Muller method is used. -// -// Licensing: -// -// This code is distributed under the GNU LGPL license. -// -// Modified: -// -// 06 August 2013 -// -// Author: -// -// John Burkardt -// -// Parameters: -// -// Input/output, int SEED, a seed for the random number generator. -// -// Output, double R8_NORMAL_01, a normally distributed random value. -// -{ - double r1; - double r2; - const double r8_pi = 3.141592653589793; - double x; - - r1 = r8_uniform_01 ( seed ); - r2 = r8_uniform_01 ( seed ); - x = sqrt ( -2.0 * log ( r1 ) ) * cos ( 2.0 * r8_pi * r2 ); - - return x; -} -//****************************************************************************80 - -double r8_sign ( double x ) - -//****************************************************************************80 -// -// Purpose: -// -// R8_SIGN returns the sign of an R8. -// -// Licensing: -// -// This code is distributed under the GNU LGPL license. -// -// Modified: -// -// 18 October 2004 -// -// Author: -// -// John Burkardt -// -// Parameters: -// -// Input, double X, the number whose sign is desired. -// -// Output, double R8_SIGN, the sign of X. -// -{ - double value; - - if ( x < 0.0 ) - { - value = -1.0; - } - else - { - value = 1.0; - } - return value; -} -//****************************************************************************80 - -double r8_uniform_01 ( int &seed ) - -//****************************************************************************80 -// -// Purpose: -// -// R8_UNIFORM_01 returns a unit pseudorandom R8. -// -// Discussion: -// -// This routine implements the recursion -// -// seed = ( 16807 * seed ) mod ( 2^31 - 1 ) -// u = seed / ( 2^31 - 1 ) -// -// The integer arithmetic never requires more than 32 bits, -// including a sign bit. -// -// If the initial seed is 12345, then the first three computations are -// -// Input Output R8_UNIFORM_01 -// SEED SEED -// -// 12345 207482415 0.096616 -// 207482415 1790989824 0.833995 -// 1790989824 2035175616 0.947702 -// -// Licensing: -// -// This code is distributed under the GNU LGPL license. -// -// Modified: -// -// 09 April 2012 -// -// Author: -// -// John Burkardt -// -// Reference: -// -// Paul Bratley, Bennett Fox, Linus Schrage, -// A Guide to Simulation, -// Second Edition, -// Springer, 1987, -// ISBN: 0387964673, -// LC: QA76.9.C65.B73. -// -// Bennett Fox, -// Algorithm 647: -// Implementation and Relative Efficiency of Quasirandom -// Sequence Generators, -// ACM Transactions on Mathematical Software, -// Volume 12, Number 4, December 1986, pages 362-376. -// -// Pierre L'Ecuyer, -// Random Number Generation, -// in Handbook of Simulation, -// edited by Jerry Banks, -// Wiley, 1998, -// ISBN: 0471134031, -// LC: T57.62.H37. -// -// Peter Lewis, Allen Goodman, James Miller, -// A Pseudo-Random Number Generator for the System/360, -// IBM Systems Journal, -// Volume 8, Number 2, 1969, pages 136-143. -// -// Parameters: -// -// Input/output, int &SEED, the "seed" value. Normally, this -// value should not be 0. On output, SEED has been updated. -// -// Output, double R8_UNIFORM_01, a new pseudorandom variate, -// strictly between 0 and 1. -// -{ - const int i4_huge = 2147483647; - int k; - double r; - - if ( seed == 0 ) - { - cerr << "\n"; - cerr << "R8_UNIFORM_01 - Fatal error!\n"; - cerr << " Input value of SEED = 0.\n"; - exit ( 1 ); - } - - k = seed / 127773; - - seed = 16807 * ( seed - k * 127773 ) - k * 2836; - - if ( seed < 0 ) - { - seed = seed + i4_huge; - } - r = ( double ) ( seed ) * 4.656612875E-10; - - return r; -} -//****************************************************************************80 - -void r83_cg ( int n, double a[], double b[], double x[] ) - -//****************************************************************************80 -// -// Purpose: -// -// R83_CG uses the conjugate gradient method on an R83 system. -// -// Discussion: -// -// The R83 storage format is used for a tridiagonal matrix. -// The superdiagonal is stored in entries (1,2:N), the diagonal in -// entries (2,1:N), and the subdiagonal in (3,1:N-1). Thus, the -// original matrix is "collapsed" vertically into the array. -// -// The matrix A must be a positive definite symmetric band matrix. -// -// The method is designed to reach the solution after N computational -// steps. However, roundoff may introduce unacceptably large errors for -// some problems. In such a case, calling the routine again, using -// the computed solution as the new starting estimate, should improve -// the results. -// -// Example: -// -// Here is how an R83 matrix of order 5 would be stored: -// -// * A12 A23 A34 A45 -// A11 A22 A33 A44 A55 -// A21 A32 A43 A54 * -// -// Licensing: -// -// This code is distributed under the GNU LGPL license. -// -// Modified: -// -// 04 June 2014 -// -// Author: -// -// John Burkardt -// -// Reference: -// -// Frank Beckman, -// The Solution of Linear Equations by the Conjugate Gradient Method, -// in Mathematical Methods for Digital Computers, -// edited by John Ralston, Herbert Wilf, -// Wiley, 1967, -// ISBN: 0471706892, -// LC: QA76.5.R3. -// -// Parameters: -// -// Input, int N, the order of the matrix. -// N must be positive. -// -// Input, double A[3*N], the matrix. -// -// Input, double B[N], the right hand side vector. -// -// Input/output, double X[N]. -// On input, an estimate for the solution, which may be 0. -// On output, the approximate solution vector. -// -{ - double alpha; - double *ap; - double beta; - int i; - int it; - double *p; - double pap; - double pr; - double *r; - double rap; -// -// Initialize -// AP = A * x, -// R = b - A * x, -// P = b - A * x. -// - ap = r83_mv ( n, n, a, x ); - - r = new double[n]; - for ( i = 0; i < n; i++ ) - { - r[i] = b[i] - ap[i]; - } - - p = new double[n]; - for ( i = 0; i < n; i++ ) - { - p[i] = b[i] - ap[i]; - } -// -// Do the N steps of the conjugate gradient method. -// - for ( it = 1; it <= n; it++ ) - { -// -// Compute the matrix*vector product AP=A*P. -// - delete [] ap; - ap = r83_mv ( n, n, a, p ); -// -// Compute the dot products -// PAP = P*AP, -// PR = P*R -// Set -// ALPHA = PR / PAP. -// - pap = r8vec_dot_product ( n, p, ap ); - pr = r8vec_dot_product ( n, p, r ); - - if ( pap == 0.0 ) - { - delete [] ap; - break; - } - - alpha = pr / pap; -// -// Set -// X = X + ALPHA * P -// R = R - ALPHA * AP. -// - for ( i = 0; i < n; i++ ) - { - x[i] = x[i] + alpha * p[i]; - } - for ( i = 0; i < n; i++ ) - { - r[i] = r[i] - alpha * ap[i]; - } -// -// Compute the vector dot product -// RAP = R*AP -// Set -// BETA = - RAP / PAP. -// - rap = r8vec_dot_product ( n, r, ap ); - - beta = - rap / pap; -// -// Update the perturbation vector -// P = R + BETA * P. -// - for ( i = 0; i < n; i++ ) - { - p[i] = r[i] + beta * p[i]; - } - } -// -// Free memory. -// - delete [] p; - delete [] r; - - return; -} -//****************************************************************************80 - -double *r83_dif2 ( int m, int n ) - -//****************************************************************************80 -// -// Purpose: -// -// R83_DIF2 returns the DIF2 matrix in R83 format. -// -// Example: -// -// N = 5 -// -// 2 -1 . . . -// -1 2 -1 . . -// . -1 2 -1 . -// . . -1 2 -1 -// . . . -1 2 -// -// Properties: -// -// A is banded, with bandwidth 3. -// -// A is tridiagonal. -// -// Because A is tridiagonal, it has property A (bipartite). -// -// A is a special case of the TRIS or tridiagonal scalar matrix. -// -// A is integral, therefore det ( A ) is integral, and -// det ( A ) * inverse ( A ) is integral. -// -// A is Toeplitz: constant along diagonals. -// -// A is symmetric: A' = A. -// -// Because A is symmetric, it is normal. -// -// Because A is normal, it is diagonalizable. -// -// A is persymmetric: A(I,J) = A(N+1-J,N+1-I). -// -// A is positive definite. -// -// A is an M matrix. -// -// A is weakly diagonally dominant, but not strictly diagonally dominant. -// -// A has an LU factorization A = L * U, without pivoting. -// -// The matrix L is lower bidiagonal with subdiagonal elements: -// -// L(I+1,I) = -I/(I+1) -// -// The matrix U is upper bidiagonal, with diagonal elements -// -// U(I,I) = (I+1)/I -// -// and superdiagonal elements which are all -1. -// -// A has a Cholesky factorization A = L * L', with L lower bidiagonal. -// -// L(I,I) = sqrt ( (I+1) / I ) -// L(I,I-1) = -sqrt ( (I-1) / I ) -// -// The eigenvalues are -// -// LAMBDA(I) = 2 + 2 * COS(I*PI/(N+1)) -// = 4 SIN^2(I*PI/(2*N+2)) -// -// The corresponding eigenvector X(I) has entries -// -// X(I)(J) = sqrt(2/(N+1)) * sin ( I*J*PI/(N+1) ). -// -// Simple linear systems: -// -// x = (1,1,1,...,1,1), A*x=(1,0,0,...,0,1) -// -// x = (1,2,3,...,n-1,n), A*x=(0,0,0,...,0,n+1) -// -// det ( A ) = N + 1. -// -// The value of the determinant can be seen by induction, -// and expanding the determinant across the first row: -// -// det ( A(N) ) = 2 * det ( A(N-1) ) - (-1) * (-1) * det ( A(N-2) ) -// = 2 * N - (N-1) -// = N + 1 -// -// Licensing: -// -// This code is distributed under the GNU LGPL license. -// -// Modified: -// -// 04 June 2014 -// -// Author: -// -// John Burkardt -// -// Reference: -// -// Robert Gregory, David Karney, -// A Collection of Matrices for Testing Computational Algorithms, -// Wiley, 1969, -// ISBN: 0882756494, -// LC: QA263.68 -// -// Morris Newman, John Todd, -// Example A8, -// The evaluation of matrix inversion programs, -// Journal of the Society for Industrial and Applied Mathematics, -// Volume 6, Number 4, pages 466-476, 1958. -// -// John Todd, -// Basic Numerical Mathematics, -// Volume 2: Numerical Algebra, -// Birkhauser, 1980, -// ISBN: 0817608117, -// LC: QA297.T58. -// -// Joan Westlake, -// A Handbook of Numerical Matrix Inversion and Solution of -// Linear Equations, -// John Wiley, 1968, -// ISBN13: 978-0471936756, -// LC: QA263.W47. -// -// Parameters: -// -// Input, int M, N, the order of the matrix. -// -// Output, double A[3*N], the matrix. -// -{ - double *a; - int i; - int j; - int mn; - - a = new double[3*n]; - - for ( j = 0; j < n; j++ ) - { - for ( i = 0; i < 3; i++ ) - { - a[i+j*3] = 0.0; - } - } - - mn = i4_min ( m, n ); - - for ( j = 1; j < mn; j++ ) - { - a[0+j*3] = -1.0; - } - - for ( j = 0; j < mn; j++ ) - { - a[1+j*3] = 2.0; - } - - for ( j = 0; j < mn -1; j++ ) - { - a[2+j*3] = -1.0; - } - - if ( n < m ) - { - a[2+(mn-1)*3] = -1.0; - } - - return a; -} -//****************************************************************************80 - -double *r83_mv ( int m, int n, double a[], double x[] ) - -//****************************************************************************80 -// -// Purpose: -// -// R83_MV multiplies a R83 matrix times a vector. -// -// Discussion: -// -// The R83 storage format is used for a tridiagonal matrix. -// The superdiagonal is stored in entries (1,2:N), the diagonal in -// entries (2,1:N), and the subdiagonal in (3,1:N-1). Thus, the -// original matrix is "collapsed" vertically into the array. -// -// Example: -// -// Here is how a R83 matrix of order 5 would be stored: -// -// * A12 A23 A34 A45 -// A11 A22 A33 A44 A55 -// A21 A32 A43 A54 * -// -// Licensing: -// -// This code is distributed under the GNU LGPL license. -// -// Modified: -// -// 04 June 2014 -// -// Author: -// -// John Burkardt -// -// Parameters: -// -// Input, int M, N, the number of rows and columns. -// -// Input, double A[3*N], the R83 matrix. -// -// Input, double X[N], the vector to be multiplied by A. -// -// Output, double R83_MV[M], the product A * x. -// -{ - double *b; - int i; - int mn; - - b = new double[m]; - - for ( i = 0; i < m; i++ ) - { - b[i] = 0.0; - } - - mn = i4_min ( m, n ); - - for ( i = 0; i < mn; i++ ) - { - b[i] = b[i] + a[1+i*3] * x[i]; - } - for ( i = 0; i < mn - 1; i++ ) - { - b[i] = b[i] + a[0+(i+1)*3] * x[i+1]; - } - for ( i = 1; i < mn; i++ ) - { - b[i] = b[i] + a[2+(i-1)*3] * x[i-1]; - } - - if ( n < m ) - { - b[n] = b[n] + a[2+(n-1)*3] * x[n-1]; - } - else if ( m < n ) - { - b[m-1] = b[m-1] + a[0+m*3] * x[m]; - } - - return b; -} -//****************************************************************************80 - -double *r83_res ( int m, int n, double a[], double x[], double b[] ) - -//****************************************************************************80 -// -// Purpose: -// -// R83_RES computes the residual R = B-A*X for R83 matrices. -// -// Licensing: -// -// This code is distributed under the GNU LGPL license. -// -// Modified: -// -// 04 June 2014 -// -// Author: -// -// John Burkardt -// -// Parameters: -// -// Input, int M, the number of rows of the matrix. -// M must be positive. -// -// Input, int N, the number of columns of the matrix. -// N must be positive. -// -// Input, double A[3*N], the matrix. -// -// Input, double X[N], the vector to be multiplied by A. -// -// Input, double B[M], the desired result A * x. -// -// Output, double R83_RES[M], the residual R = B - A * X. -// -{ - int i; - double *r; - - r = r83_mv ( m, n, a, x ); - - for ( i = 0; i < m; i++ ) - { - r[i] = b[i] - r[i]; - } - - return r; -} -//****************************************************************************80 - -void r83s_cg ( int n, double a[], double b[], double x[] ) - -//****************************************************************************80 -// -// Purpose: -// -// R83S_CG uses the conjugate gradient method on an R83S system. -// -// Discussion: -// -// The R83S storage format is used for a tridiagonal scalar matrix. -// The vector A(3) contains the subdiagonal, diagonal, and superdiagonal -// values that occur on every row. -// -// The matrix A must be a positive definite symmetric band matrix. -// -// The method is designed to reach the solution after N computational -// steps. However, roundoff may introduce unacceptably large errors for -// some problems. In such a case, calling the routine again, using -// the computed solution as the new starting estimate, should improve -// the results. -// -// Example: -// -// Here is how an R83S matrix of order 5, stored as (A1,A2,A3), would -// be interpreted: -// -// A2 A3 0 0 0 -// A1 A2 A3 0 0 -// 0 A1 A2 A3 0 -// 0 0 A1 A2 A3 -// 0 0 0 A1 A2 -// -// Licensing: -// -// This code is distributed under the GNU LGPL license. -// -// Modified: -// -// 09 July 2014 -// -// Author: -// -// John Burkardt -// -// Reference: -// -// Frank Beckman, -// The Solution of Linear Equations by the Conjugate Gradient Method, -// in Mathematical Methods for Digital Computers, -// edited by John Ralston, Herbert Wilf, -// Wiley, 1967, -// ISBN: 0471706892, -// LC: QA76.5.R3. -// -// Parameters: -// -// Input, int N, the order of the matrix. -// N must be positive. -// -// Input, double A[3], the matrix. -// -// Input, double B[N], the right hand side vector. -// -// Input/output, double X[N]. -// On input, an estimate for the solution, which may be 0. -// On output, the approximate solution vector. -// -{ - double alpha; - double *ap; - double beta; - int i; - int it; - double *p; - double pap; - double pr; - double *r; - double rap; -// -// Initialize -// AP = A * x, -// R = b - A * x, -// P = b - A * x. -// - ap = r83s_mv ( n, n, a, x ); - - r = new double[n]; - for ( i = 0; i < n; i++ ) - { - r[i] = b[i] - ap[i]; - } - - p = new double[n]; - for ( i = 0; i < n; i++ ) - { - p[i] = b[i] - ap[i]; - } -// -// Do the N steps of the conjugate gradient method. -// - for ( it = 1; it <= n; it++ ) - { -// -// Compute the matrix*vector product AP=A*P. -// - delete [] ap; - ap = r83s_mv ( n, n, a, p ); -// -// Compute the dot products -// PAP = P*AP, -// PR = P*R -// Set -// ALPHA = PR / PAP. -// - pap = r8vec_dot_product ( n, p, ap ); - pr = r8vec_dot_product ( n, p, r ); - - if ( pap == 0.0 ) - { - delete [] ap; - break; - } - - alpha = pr / pap; -// -// Set -// X = X + ALPHA * P -// R = R - ALPHA * AP. -// - for ( i = 0; i < n; i++ ) - { - x[i] = x[i] + alpha * p[i]; - } - for ( i = 0; i < n; i++ ) - { - r[i] = r[i] - alpha * ap[i]; - } -// -// Compute the vector dot product -// RAP = R*AP -// Set -// BETA = - RAP / PAP. -// - rap = r8vec_dot_product ( n, r, ap ); - - beta = - rap / pap; -// -// Update the perturbation vector -// P = R + BETA * P. -// - for ( i = 0; i < n; i++ ) - { - p[i] = r[i] + beta * p[i]; - } - } -// -// Free memory. -// - delete [] p; - delete [] r; - - return; -} -//****************************************************************************80 - -double *r83s_dif2 ( int m, int n ) - -//****************************************************************************80 -// -// Purpose: -// -// R83S_DIF2 returns the DIF2 matrix in R83S format. -// -// Example: -// -// N = 5 -// -// 2 -1 . . . -// -1 2 -1 . . -// . -1 2 -1 . -// . . -1 2 -1 -// . . . -1 2 -// -// Properties: -// -// A is banded, with bandwidth 3. -// A is tridiagonal. -// Because A is tridiagonal, it has property A (bipartite). -// A is a special case of the TRIS or tridiagonal scalar matrix. -// A is integral, therefore det ( A ) is integral, and -// det ( A ) * inverse ( A ) is integral. -// A is Toeplitz: constant along diagonals. -// A is symmetric: A' = A. -// Because A is symmetric, it is normal. -// Because A is normal, it is diagonalizable. -// A is persymmetric: A(I,J) = A(N+1-J,N+1-I). -// A is positive definite. -// A is an M matrix. -// A is weakly diagonally dominant, but not strictly diagonally dominant. -// A has an LU factorization A = L * U, without pivoting. -// The matrix L is lower bidiagonal with subdiagonal elements: -// L(I+1,I) = -I/(I+1) -// The matrix U is upper bidiagonal, with diagonal elements -// U(I,I) = (I+1)/I -// and superdiagonal elements which are all -1. -// A has a Cholesky factorization A = L * L', with L lower bidiagonal. -// L(I,I) = sqrt ( (I+1) / I ) -// L(I,I-1) = -sqrt ( (I-1) / I ) -// The eigenvalues are -// LAMBDA(I) = 2 + 2 * COS(I*PI/(N+1)) -// = 4 SIN^2(I*PI/(2*N+2)) -// The corresponding eigenvector X(I) has entries -// X(I)(J) = sqrt(2/(N+1)) * sin ( I*J*PI/(N+1) ). -// Simple linear systems: -// x = (1,1,1,...,1,1), A*x=(1,0,0,...,0,1) -// x = (1,2,3,...,n-1,n), A*x=(0,0,0,...,0,n+1) -// det ( A ) = N + 1. -// The value of the determinant can be seen by induction, -// and expanding the determinant across the first row: -// det ( A(N) ) = 2 * det ( A(N-1) ) - (-1) * (-1) * det ( A(N-2) ) -// = 2 * N - (N-1) -// = N + 1 -// -// Licensing: -// -// This code is distributed under the GNU LGPL license. -// -// Modified: -// -// 09 July 2014 -// -// Author: -// -// John Burkardt -// -// Reference: -// -// Robert Gregory, David Karney, -// A Collection of Matrices for Testing Computational Algorithms, -// Wiley, 1969, -// ISBN: 0882756494, -// LC: QA263.68 -// -// Morris Newman, John Todd, -// Example A8, -// The evaluation of matrix inversion programs, -// Journal of the Society for Industrial and Applied Mathematics, -// Volume 6, Number 4, pages 466-476, 1958. -// -// John Todd, -// Basic Numerical Mathematics, -// Volume 2: Numerical Algebra, -// Birkhauser, 1980, -// ISBN: 0817608117, -// LC: QA297.T58. -// -// Joan Westlake, -// A Handbook of Numerical Matrix Inversion and Solution of -// Linear Equations, -// John Wiley, 1968, -// ISBN13: 978-0471936756, -// LC: QA263.W47. -// -// Parameters: -// -// Input, int M, N, the order of the matrix. -// -// Output, double A[3], the matrix. -// -{ - double *a; - - a = new double[3]; - - a[0] = -1.0; - a[1] = 2.0; - a[2] = -1.0; - - return a; -} -//****************************************************************************80 - -double *r83s_mv ( int m, int n, double a[], double x[] ) - -//****************************************************************************80 -// -// Purpose: -// -// R83S_MV multiplies a R83S matrix times a vector. -// -// Discussion: -// -// The R83S storage format is used for a tridiagonal scalar matrix. -// The vector A(3) contains the subdiagonal, diagonal, and superdiagonal -// values that occur on every row. -// -// Example: -// -// Here is how an R83S matrix of order 5, stored as (A1,A2,A3), would -// be interpreted: -// -// A2 A3 0 0 0 -// A1 A2 A3 0 0 -// 0 A1 A2 A3 0 -// 0 0 A1 A2 A3 -// 0 0 0 A1 A2 -// -// Licensing: -// -// This code is distributed under the GNU LGPL license. -// -// Modified: -// -// 09 July 2014 -// -// Author: -// -// John Burkardt -// -// Parameters: -// -// Input, int M, N, the number of rows and columns. -// -// Input, double A[3], the matrix. -// -// Input, double X[N], the vector to be multiplied by A. -// -// Output, double R83S_MV[M], the product A * x. -// -{ - double *b; - int i; - int ihi; - - b = new double[m]; - - for ( i = 0; i < m; i++ ) - { - b[i] = 0.0; - } - - ihi = i4_min ( m, n + 1 ); - - for ( i = 1; i < ihi; i++ ) - { - b[i] = b[i] + a[0] * x[i-1]; - } - - ihi = i4_min ( m, n ); - for ( i = 0; i < ihi; i++ ) - { - b[i] = b[i] + a[1] * x[i]; - } - - ihi = i4_min ( m, n - 1 ); - for ( i = 0; i < ihi; i++ ) - { - b[i] = b[i] + a[2] * x[i+1]; - } - - return b; -} -//****************************************************************************80 - -double *r83s_res ( int m, int n, double a[], double x[], double b[] ) - -//****************************************************************************80 -// -// Purpose: -// -// R83S_RES computes the residual R = B-A*X for R83S matrices. -// -// Licensing: -// -// This code is distributed under the GNU LGPL license. -// -// Modified: -// -// 09 July 2014 -// -// Author: -// -// John Burkardt -// -// Parameters: -// -// Input, int M, the number of rows of the matrix. -// M must be positive. -// -// Input, int N, the number of columns of the matrix. -// N must be positive. -// -// Input, double A[3], the matrix. -// -// Input, double X[N], the vector to be multiplied by A. -// -// Input, double B[M], the desired result A * x. -// -// Output, double R83S_RES[M], the residual R = B - A * X. -// -{ - int i; - double *r; - - r = r83s_mv ( m, n, a, x ); - - for ( i = 0; i < m; i++ ) - { - r[i] = b[i] - r[i]; - } - - return r; -} -//****************************************************************************80 - -void r83t_cg ( int n, double a[], double b[], double x[] ) - -//****************************************************************************80 -// -// Purpose: -// -// R83T_CG uses the conjugate gradient method on an R83T system. -// -// Discussion: -// -// The R83T storage format is used for a tridiagonal matrix. -// The superdiagonal is stored in entries (1:N-1,3), the diagonal in -// entries (1:N,2), and the subdiagonal in (2:N,1). Thus, the -// original matrix is "collapsed" horizontally into the array. -// -// The matrix A must be a positive definite symmetric band matrix. -// -// The method is designed to reach the solution after N computational -// steps. However, roundoff may introduce unacceptably large errors for -// some problems. In such a case, calling the routine again, using -// the computed solution as the new starting estimate, should improve -// the results. -// -// Licensing: -// -// This code is distributed under the GNU LGPL license. -// -// Modified: -// -// 18 June 2014 -// -// Author: -// -// John Burkardt -// -// Reference: -// -// Frank Beckman, -// The Solution of Linear Equations by the Conjugate Gradient Method, -// in Mathematical Methods for Digital Computers, -// edited by John Ralston, Herbert Wilf, -// Wiley, 1967, -// ISBN: 0471706892, -// LC: QA76.5.R3. -// -// Parameters: -// -// Input, int N, the order of the matrix. -// N must be positive. -// -// Input, double A[N*3], the matrix. -// -// Input, double B[N], the right hand side vector. -// -// Input/output, double X[N]. -// On input, an estimate for the solution, which may be 0. -// On output, the approximate solution vector. -// -{ - double alpha; - double *ap; - double beta; - int i; - int it; - double *p; - double pap; - double pr; - double *r; - double rap; -// -// Initialize -// AP = A * x, -// R = b - A * x, -// P = b - A * x. -// - ap = r83t_mv ( n, n, a, x ); - - r = new double[n]; - for ( i = 0; i < n; i++ ) - { - r[i] = b[i] - ap[i]; - } - - p = new double[n]; - for ( i = 0; i < n; i++ ) - { - p[i] = b[i] - ap[i]; - } -// -// Do the N steps of the conjugate gradient method. -// - for ( it = 1; it <= n; it++ ) - { -// -// Compute the matrix*vector product AP=A*P. -// - delete [] ap; - ap = r83t_mv ( n, n, a, p ); -// -// Compute the dot products -// PAP = P*AP, -// PR = P*R -// Set -// ALPHA = PR / PAP. -// - pap = r8vec_dot_product ( n, p, ap ); - pr = r8vec_dot_product ( n, p, r ); - - if ( pap == 0.0 ) - { - delete [] ap; - break; - } - - alpha = pr / pap; -// -// Set -// X = X + ALPHA * P -// R = R - ALPHA * AP. -// - for ( i = 0; i < n; i++ ) - { - x[i] = x[i] + alpha * p[i]; - } - for ( i = 0; i < n; i++ ) - { - r[i] = r[i] - alpha * ap[i]; - } -// -// Compute the vector dot product -// RAP = R*AP -// Set -// BETA = - RAP / PAP. -// - rap = r8vec_dot_product ( n, r, ap ); - - beta = - rap / pap; -// -// Update the perturbation vector -// P = R + BETA * P. -// - for ( i = 0; i < n; i++ ) - { - p[i] = r[i] + beta * p[i]; - } - } -// -// Free memory. -// - delete [] p; - delete [] r; - - return; -} -//****************************************************************************80 - -double *r83t_dif2 ( int m, int n ) - -//****************************************************************************80 -// -// Purpose: -// -// R83T_DIF2 returns the DIF2 matrix in R83T format. -// -// Example: -// -// N = 5 -// -// 2 -1 . . . -// -1 2 -1 . . -// . -1 2 -1 . -// . . -1 2 -1 -// . . . -1 2 -// -// Properties: -// -// A is banded, with bandwidth 3. -// -// A is tridiagonal. -// -// Because A is tridiagonal, it has property A (bipartite). -// -// A is a special case of the TRIS or tridiagonal scalar matrix. -// -// A is integral, therefore det ( A ) is integral, and -// det ( A ) * inverse ( A ) is integral. -// -// A is Toeplitz: constant along diagonals. -// -// A is symmetric: A' = A. -// -// Because A is symmetric, it is normal. -// -// Because A is normal, it is diagonalizable. -// -// A is persymmetric: A(I,J) = A(N+1-J,N+1-I). -// -// A is positive definite. -// -// A is an M matrix. -// -// A is weakly diagonally dominant, but not strictly diagonally dominant. -// -// A has an LU factorization A = L * U, without pivoting. -// -// The matrix L is lower bidiagonal with subdiagonal elements: -// -// L(I+1,I) = -I/(I+1) -// -// The matrix U is upper bidiagonal, with diagonal elements -// -// U(I,I) = (I+1)/I -// -// and superdiagonal elements which are all -1. -// -// A has a Cholesky factorization A = L * L', with L lower bidiagonal. -// -// L(I,I) = sqrt ( (I+1) / I ) -// L(I,I-1) = -sqrt ( (I-1) / I ) -// -// The eigenvalues are -// -// LAMBDA(I) = 2 + 2 * COS(I*PI/(N+1)) -// = 4 SIN^2(I*PI/(2*N+2)) -// -// The corresponding eigenvector X(I) has entries -// -// X(I)(J) = sqrt(2/(N+1)) * sin ( I*J*PI/(N+1) ). -// -// Simple linear systems: -// -// x = (1,1,1,...,1,1), A*x=(1,0,0,...,0,1) -// -// x = (1,2,3,...,n-1,n), A*x=(0,0,0,...,0,n+1) -// -// det ( A ) = N + 1. -// -// The value of the determinant can be seen by induction, -// and expanding the determinant across the first row: -// -// det ( A(N) ) = 2 * det ( A(N-1) ) - (-1) * (-1) * det ( A(N-2) ) -// = 2 * N - (N-1) -// = N + 1 -// -// Licensing: -// -// This code is distributed under the GNU LGPL license. -// -// Modified: -// -// 18 June 2014 -// -// Author: -// -// John Burkardt -// -// Reference: -// -// Robert Gregory, David Karney, -// A Collection of Matrices for Testing Computational Algorithms, -// Wiley, 1969, -// ISBN: 0882756494, -// LC: QA263.68 -// -// Morris Newman, John Todd, -// Example A8, -// The evaluation of matrix inversion programs, -// Journal of the Society for Industrial and Applied Mathematics, -// Volume 6, Number 4, pages 466-476, 1958. -// -// John Todd, -// Basic Numerical Mathematics, -// Volume 2: Numerical Algebra, -// Birkhauser, 1980, -// ISBN: 0817608117, -// LC: QA297.T58. -// -// Joan Westlake, -// A Handbook of Numerical Matrix Inversion and Solution of -// Linear Equations, -// John Wiley, 1968, -// ISBN13: 978-0471936756, -// LC: QA263.W47. -// -// Parameters: -// -// Input, int M, N, the order of the matrix. -// -// Output, double A[M*3], the matrix. -// -{ - double *a; - int i; - int j; - int mn; - - a = new double[m*3]; - - for ( j = 0; j < 3; j++ ) - { - for ( i = 0; i < m; i++ ) - { - a[i+j*m] = 0.0; - } - } - - mn = i4_min ( m, n ); - - j = 0; - for ( i = 1; i < mn; i++ ) - { - a[i+j*m] = -1.0; - } - - j = 1; - for ( i = 0; i < mn; i++ ) - { - a[i+j*m] = 2.0; - } - - j = 2; - for ( i = 0; i < mn -1; i++ ) - { - a[i+j*m] = -1.0; - } - - if ( m < n ) - { - i = mn - 1; - j = 2; - a[i+j*m] = -1.0; - } - else if ( n < m ) - { - i = mn; - j = 0; - a[i+j*m] = -1.0; - } - - return a; -} -//****************************************************************************80 - -double *r83t_mv ( int m, int n, double a[], double x[] ) - -//****************************************************************************80 -// -// Purpose: -// -// R83T_MV multiplies a R83T matrix times a vector. -// -// Licensing: -// -// This code is distributed under the GNU LGPL license. -// -// Modified: -// -// 18 June 2014 -// -// Author: -// -// John Burkardt -// -// Parameters: -// -// Input, int M, N, the number of rows and columns. -// -// Input, double A[M*3], the matrix. -// -// Input, double X[N], the vector to be multiplied by A. -// -// Output, double R83T_MV[M], the product A * x. -// -{ - double *b; - int i; - int j; - int mn; - - b = new double[m]; - - for ( i = 0; i < m; i++ ) - { - b[i] = 0.0; - } - - if ( n == 1 ) - { - i = 0; - j = 1; - b[0] = a[i+j*m] * x[0]; - if ( 1 < m ) - { - i = 1; - j = 0; - b[1] = a[i+j*m] * x[0]; - } - return b; - } - - mn = i4_min ( m, n ); - - b[0] = a[0+1*m] * x[0] - + a[0+2*m] * x[1]; - - for ( i = 1; i < mn - 1; i++ ) - { - b[i] = a[i+0*m] * x[i-1] - + a[i+1*m] * x[i] - + a[i+2*m] * x[i+1]; - } - b[mn-1] = a[mn-1+0*m] * x[mn-2] - + a[mn-1+1*m] * x[mn-1]; - - if ( n < m ) - { - b[mn] = b[mn] + a[mn+0*m] * x[mn-1]; - } - else if ( m < n ) - { - b[mn-1] = b[mn-1] + a[mn-1+2*m] * x[mn]; - } - - return b; -} -//****************************************************************************80 - -double *r83t_res ( int m, int n, double a[], double x[], double b[] ) - -//****************************************************************************80 -// -// Purpose: -// -// R83T_RES computes the residual R = B-A*X for R83T matrices. -// -// Licensing: -// -// This code is distributed under the GNU LGPL license. -// -// Modified: -// -// 18 June 2014 -// -// Author: -// -// John Burkardt -// -// Parameters: -// -// Input, int M, the number of rows of the matrix. -// M must be positive. -// -// Input, int N, the number of columns of the matrix. -// N must be positive. -// -// Input, double A[M*3], the matrix. -// -// Input, double X[N], the vector to be multiplied by A. -// -// Input, double B[M], the desired result A * x. -// -// Output, double R83T_RES[M], the residual R = B - A * X. -// -{ - int i; - double *r; - - r = r83t_mv ( m, n, a, x ); - - for ( i = 0; i < m; i++ ) - { - r[i] = b[i] - r[i]; - } - - return r; -} -//****************************************************************************80 - -void r8ge_cg ( int n, double a[], double b[], double x[] ) - -//****************************************************************************80 -// -// Purpose: -// -// R8GE_CG uses the conjugate gradient method on an R8GE system. -// -// Discussion: -// -// The R8GE storage format is used for a general M by N matrix. A storage -// space is made for each entry. The two dimensional logical -// array can be thought of as a vector of M*N entries, starting with -// the M entries in the column 1, then the M entries in column 2 -// and so on. Considered as a vector, the entry A(I,J) is then stored -// in vector location I+(J-1)*M. -// -// The matrix A must be a positive definite symmetric band matrix. -// -// The method is designed to reach the solution after N computational -// steps. However, roundoff may introduce unacceptably large errors for -// some problems. In such a case, calling the routine again, using -// the computed solution as the new starting estimate, should improve -// the results. -// -// Licensing: -// -// This code is distributed under the GNU LGPL license. -// -// Modified: -// -// 05 June 2014 -// -// Author: -// -// John Burkardt -// -// Reference: -// -// Frank Beckman, -// The Solution of Linear Equations by the Conjugate Gradient Method, -// in Mathematical Methods for Digital Computers, -// edited by John Ralston, Herbert Wilf, -// Wiley, 1967, -// ISBN: 0471706892, -// LC: QA76.5.R3. -// -// Parameters: -// -// Input, int N, the order of the matrix. -// N must be positive. -// -// Input, double A[N*N], the matrix. -// -// Input, double B[N], the right hand side vector. -// -// Input/output, double X[N]. -// On input, an estimate for the solution, which may be 0. -// On output, the approximate solution vector. -// -{ - double alpha; - double *ap; - double beta; - int i; - int it; - double *p; - double pap; - double pr; - double *r; - double rap; -// -// Initialize -// AP = A * x, -// R = b - A * x, -// P = b - A * x. -// - ap = r8ge_mv ( n, n, a, x ); - - r = new double[n]; - for ( i = 0; i < n; i++ ) - { - r[i] = b[i] - ap[i]; - } - - p = new double[n]; - for ( i = 0; i < n; i++ ) - { - p[i] = b[i] - ap[i]; - } -// -// Do the N steps of the conjugate gradient method. -// - for ( it = 1; it <= n; it++ ) - { -// -// Compute the matrix*vector product AP=A*P. -// - delete [] ap; - ap = r8ge_mv ( n, n, a, p ); -// -// Compute the dot products -// PAP = P*AP, -// PR = P*R -// Set -// ALPHA = PR / PAP. -// - pap = r8vec_dot_product ( n, p, ap ); - pr = r8vec_dot_product ( n, p, r ); - - if ( pap == 0.0 ) - { - delete [] ap; - break; - } - - alpha = pr / pap; -// -// Set -// X = X + ALPHA * P -// R = R - ALPHA * AP. -// - for ( i = 0; i < n; i++ ) - { - x[i] = x[i] + alpha * p[i]; - } - for ( i = 0; i < n; i++ ) - { - r[i] = r[i] - alpha * ap[i]; - } -// -// Compute the vector dot product -// RAP = R*AP -// Set -// BETA = - RAP / PAP. -// - rap = r8vec_dot_product ( n, r, ap ); - - beta = - rap / pap; -// -// Update the perturbation vector -// P = R + BETA * P. -// - for ( i = 0; i < n; i++ ) - { - p[i] = r[i] + beta * p[i]; - } - } - - delete [] p; - delete [] r; - - return; -} -//****************************************************************************80 - -double *r8ge_dif2 ( int m, int n ) - -//****************************************************************************80 -// -// Purpose: -// -// R8GE_DIF2 returns the DIF2 matrix in R8GE format. -// -// Example: -// -// N = 5 -// -// 2 -1 . . . -// -1 2 -1 . . -// . -1 2 -1 . -// . . -1 2 -1 -// . . . -1 2 -// -// Properties: -// -// A is banded, with bandwidth 3. -// -// A is tridiagonal. -// -// Because A is tridiagonal, it has property A (bipartite). -// -// A is a special case of the TRIS or tridiagonal scalar matrix. -// -// A is integral, therefore det ( A ) is integral, and -// det ( A ) * inverse ( A ) is integral. -// -// A is Toeplitz: constant along diagonals. -// -// A is symmetric: A' = A. -// -// Because A is symmetric, it is normal. -// -// Because A is normal, it is diagonalizable. -// -// A is persymmetric: A(I,J) = A(N+1-J,N+1-I). -// -// A is positive definite. -// -// A is an M matrix. -// -// A is weakly diagonally dominant, but not strictly diagonally dominant. -// -// A has an LU factorization A = L * U, without pivoting. -// -// The matrix L is lower bidiagonal with subdiagonal elements: -// -// L(I+1,I) = -I/(I+1) -// -// The matrix U is upper bidiagonal, with diagonal elements -// -// U(I,I) = (I+1)/I -// -// and superdiagonal elements which are all -1. -// -// A has a Cholesky factorization A = L * L', with L lower bidiagonal. -// -// L(I,I) = sqrt ( (I+1) / I ) -// L(I,I-1) = -sqrt ( (I-1) / I ) -// -// The eigenvalues are -// -// LAMBDA(I) = 2 + 2 * COS(I*PI/(N+1)) -// = 4 SIN^2(I*PI/(2*N+2)) -// -// The corresponding eigenvector X(I) has entries -// -// X(I)(J) = sqrt(2/(N+1)) * sin ( I*J*PI/(N+1) ). -// -// Simple linear systems: -// -// x = (1,1,1,...,1,1), A*x=(1,0,0,...,0,1) -// -// x = (1,2,3,...,n-1,n), A*x=(0,0,0,...,0,n+1) -// -// det ( A ) = N + 1. -// -// The value of the determinant can be seen by induction, -// and expanding the determinant across the first row: -// -// det ( A(N) ) = 2 * det ( A(N-1) ) - (-1) * (-1) * det ( A(N-2) ) -// = 2 * N - (N-1) -// = N + 1 -// -// Licensing: -// -// This code is distributed under the GNU LGPL license. -// -// Modified: -// -// 05 July 2000 -// -// Author: -// -// John Burkardt -// -// Reference: -// -// Robert Gregory, David Karney, -// A Collection of Matrices for Testing Computational Algorithms, -// Wiley, 1969, -// ISBN: 0882756494, -// LC: QA263.68 -// -// Morris Newman, John Todd, -// Example A8, -// The evaluation of matrix inversion programs, -// Journal of the Society for Industrial and Applied Mathematics, -// Volume 6, Number 4, pages 466-476, 1958. -// -// John Todd, -// Basic Numerical Mathematics, -// Volume 2: Numerical Algebra, -// Birkhauser, 1980, -// ISBN: 0817608117, -// LC: QA297.T58. -// -// Joan Westlake, -// A Handbook of Numerical Matrix Inversion and Solution of -// Linear Equations, -// John Wiley, 1968, -// ISBN13: 978-0471936756, -// LC: QA263.W47. -// -// Parameters: -// -// Input, int M, N, the order of the matrix. -// -// Output, double R8GE_DIF2[M*N], the matrix. -// -{ - double *a; - int i; - int j; - - a = new double[m*n]; - - for ( j = 0; j < n; j++ ) - { - for ( i = 0; i < m; i++ ) - { - if ( j == i - 1 ) - { - a[i+j*m] = -1.0; - } - else if ( j == i ) - { - a[i*j*m] = 2.0; - } - else if ( j == i + 1 ) - { - a[i+j*m] = -1.0; - } - else - { - a[i+j*m] = 0.0; - } - } - } - - return a; -} -//****************************************************************************80 - -double *r8ge_mv ( int m, int n, double a[], double x[] ) - -//****************************************************************************80 -// -// Purpose: -// -// R8GE_MV multiplies an R8GE matrix by an R8VEC. -// -// Discussion: -// -// The R8GE storage format is used for a general M by N matrix. A storage -// space is made for each entry. The two dimensional logical -// array can be thought of as a vector of M*N entries, starting with -// the M entries in the column 1, then the M entries in column 2 -// and so on. Considered as a vector, the entry A(I,J) is then stored -// in vector location I+(J-1)*M. -// -// R8GE storage is used by LINPACK and LAPACK. -// -// Licensing: -// -// This code is distributed under the GNU LGPL license. -// -// Modified: -// -// 05 July 2014 -// -// Author: -// -// John Burkardt -// -// Parameters: -// -// Input, int M, the number of rows of the matrix. -// M must be positive. -// -// Input, int N, the number of columns of the matrix. -// N must be positive. -// -// Input, double A[M*N], the matrix. -// -// Input, double X[N], the vector to be multiplied by A. -// -// Output, double R8GE_MV[M], the product A * x. -// -{ - int i; - int j; - double *b; - - b = new double[m]; - - for ( i = 0; i < m; i++ ) - { - b[i] = 0.0; - for ( j = 0; j < n; j++ ) - { - b[i] = b[i] + a[i+j*m] * x[j]; - } - } - - return b; -} -//****************************************************************************80 - -double *r8ge_res ( int m, int n, double a[], double x[], double b[] ) - -//****************************************************************************80 -// -// Purpose: -// -// R8GE_RES computes the residual R = B-A*X for R8GE matrices. -// -// Licensing: -// -// This code is distributed under the GNU LGPL license. -// -// Modified: -// -// 05 June 2014 -// -// Author: -// -// John Burkardt -// -// Parameters: -// -// Input, int M, the number of rows of the matrix. -// M must be positive. -// -// Input, int N, the number of columns of the matrix. -// N must be positive. -// -// Input, double A[M*N], the matrix. -// -// Input, double X[N], the vector to be multiplied by A. -// -// Input, double B[M], the desired result A * x. -// -// Output, double R8GE_RES[M], the residual R = B - A * X. -// -{ - int i; - double *r; - - r = r8ge_mv ( m, n, a, x ); - for ( i = 0; i < m; i++ ) - { - r[i] = b[i] - r[i]; - } - - return r; -} -//****************************************************************************80 - -void r8mat_copy ( int m, int n, double a1[], double a2[] ) - -//****************************************************************************80 -// -// Purpose: -// -// R8MAT_COPY copies one R8MAT to another. -// -// Discussion: -// -// An R8MAT is a doubly dimensioned array of R8 values, stored as a vector -// in column-major order. -// -// Licensing: -// -// This code is distributed under the GNU LGPL license. -// -// Modified: -// -// 16 October 2005 -// -// Author: -// -// John Burkardt -// -// Parameters: -// -// Input, int M, N, the number of rows and columns. -// -// Input, double A1[M*N], the matrix to be copied. -// -// Output, double A2[M*N], the copy of A1. -// -{ - int i; - int j; - - for ( j = 0; j < n; j++ ) - { - for ( i = 0; i < m; i++ ) - { - a2[i+j*m] = a1[i+j*m]; - } - } - return; -} -//****************************************************************************80 - -void r8mat_house_axh ( int n, double a[], double v[] ) - -//****************************************************************************80 -// -// Purpose: -// -// R8MAT_HOUSE_AXH computes A*H where H is a compact Householder matrix. -// -// Discussion: -// -// An R8MAT is a doubly dimensioned array of double precision values, which -// may be stored as a vector in column-major order. -// -// The Householder matrix H(V) is defined by -// -// H(V) = I - 2 * v * v' / ( v' * v ) -// -// This routine is not particularly efficient. -// -// Licensing: -// -// This code is distributed under the GNU LGPL license. -// -// Modified: -// -// 07 July 2011 -// -// Author: -// -// John Burkardt -// -// Parameters: -// -// Input, int N, the order of A. -// -// Input/output, double A[N*N], on input, the matrix to be postmultiplied. -// On output, A has been replaced by A*H. -// -// Input, double V[N], a vector defining a Householder matrix. -// -{ - double *ah; - int i; - int j; - int k; - double v_normsq; - - v_normsq = 0.0; - for ( i = 0; i < n; i++ ) - { - v_normsq = v_normsq + v[i] * v[i]; - } -// -// Compute A*H' = A*H -// - ah = new double[n*n]; - - for ( j = 0; j < n; j++ ) - { - for ( i = 0; i < n; i++ ) - { - ah[i+j*n] = a[i+j*n]; - for ( k = 0; k < n; k++ ) - { - ah[i+j*n] = ah[i+j*n] - 2.0 * a[i+k*n] * v[k] * v[j] / v_normsq; - } - } - } -// -// Copy A = AH; -// - for ( j = 0; j < n; j++ ) - { - for ( i = 0; i < n; i++ ) - { - a[i+j*n] = ah[i+j*n]; - } - } - delete [] ah; - - return; -} -//****************************************************************************80 - -double *r8mat_identity_new ( int n ) - -//****************************************************************************80 -// -// Purpose: -// -// R8MAT_IDENTITY_NEW returns an identity matrix. -// -// Discussion: -// -// An R8MAT is a doubly dimensioned array of R8 values, stored as a vector -// in column-major order. -// -// Licensing: -// -// This code is distributed under the GNU LGPL license. -// -// Modified: -// -// 06 September 2005 -// -// Author: -// -// John Burkardt -// -// Parameters: -// -// Input, int N, the order of A. -// -// Output, double R8MAT_IDENTITY_NEW[N*N], the N by N identity matrix. -// -{ - double *a; - int i; - int j; - int k; - - a = new double[n*n]; - - k = 0; - for ( j = 0; j < n; j++ ) - { - for ( i = 0; i < n; i++ ) - { - if ( i == j ) - { - a[k] = 1.0; - } - else - { - a[k] = 0.0; - } - k = k + 1; - } - } - - return a; -} -//****************************************************************************80 - -void r8mat_print ( int m, int n, double a[], string title ) - -//****************************************************************************80 -// -// Purpose: -// -// R8MAT_PRINT prints an R8MAT. -// -// Discussion: -// -// An R8MAT is a doubly dimensioned array of R8 values, stored as a vector -// in column-major order. -// -// Entry A(I,J) is stored as A[I+J*M] -// -// Licensing: -// -// This code is distributed under the GNU LGPL license. -// -// Modified: -// -// 10 September 2009 -// -// Author: -// -// John Burkardt -// -// Parameters: -// -// Input, int M, the number of rows in A. -// -// Input, int N, the number of columns in A. -// -// Input, double A[M*N], the M by N matrix. -// -// Input, string TITLE, a title. -// -{ - r8mat_print_some ( m, n, a, 1, 1, m, n, title ); - - return; -} -//****************************************************************************80 - -void r8mat_print_some ( int m, int n, double a[], int ilo, int jlo, int ihi, - int jhi, string title ) - -//****************************************************************************80 -// -// Purpose: -// -// R8MAT_PRINT_SOME prints some of an R8MAT. -// -// Discussion: -// -// An R8MAT is a doubly dimensioned array of R8 values, stored as a vector -// in column-major order. -// -// Licensing: -// -// This code is distributed under the GNU LGPL license. -// -// Modified: -// -// 26 June 2013 -// -// Author: -// -// John Burkardt -// -// Parameters: -// -// Input, int M, the number of rows of the matrix. -// M must be positive. -// -// Input, int N, the number of columns of the matrix. -// N must be positive. -// -// Input, double A[M*N], the matrix. -// -// Input, int ILO, JLO, IHI, JHI, designate the first row and -// column, and the last row and column to be printed. -// -// Input, string TITLE, a title. -// -{ -# define INCX 5 - - int i; - int i2hi; - int i2lo; - int j; - int j2hi; - int j2lo; - - cout << "\n"; - cout << title << "\n"; - - if ( m <= 0 || n <= 0 ) - { - cout << "\n"; - cout << " (None)\n"; - return; - } -// -// Print the columns of the matrix, in strips of 5. -// - for ( j2lo = jlo; j2lo <= jhi; j2lo = j2lo + INCX ) - { - j2hi = j2lo + INCX - 1; - if ( n < j2hi ) - { - j2hi = n; - } - if ( jhi < j2hi ) - { - j2hi = jhi; - } - cout << "\n"; -// -// For each column J in the current range... -// -// Write the header. -// - cout << " Col: "; - for ( j = j2lo; j <= j2hi; j++ ) - { - cout << setw(7) << j - 1 << " "; - } - cout << "\n"; - cout << " Row\n"; - cout << "\n"; -// -// Determine the range of the rows in this strip. -// - if ( 1 < ilo ) - { - i2lo = ilo; - } - else - { - i2lo = 1; - } - if ( ihi < m ) - { - i2hi = ihi; - } - else - { - i2hi = m; - } - - for ( i = i2lo; i <= i2hi; i++ ) - { -// -// Print out (up to) 5 entries in row I, that lie in the current strip. -// - cout << setw(5) << i - 1 << ": "; - for ( j = j2lo; j <= j2hi; j++ ) - { - cout << setw(12) << a[i-1+(j-1)*m] << " "; - } - cout << "\n"; - } - } - - return; -# undef INCX -} -//****************************************************************************80 - -double *r8mat_zero_new ( int m, int n ) - -//****************************************************************************80 -// -// Purpose: -// -// R8MAT_ZERO_NEW returns a new zeroed R8MAT. -// -// Discussion: -// -// An R8MAT is a doubly dimensioned array of R8 values, stored as a vector -// in column-major order. -// -// Licensing: -// -// This code is distributed under the GNU LGPL license. -// -// Modified: -// -// 03 October 2005 -// -// Author: -// -// John Burkardt -// -// Parameters: -// -// Input, int M, N, the number of rows and columns. -// -// Output, double R8MAT_ZERO_NEW[M*N], the new zeroed matrix. -// -{ - double *a; - int i; - int j; - - a = new double[m*n]; - - for ( j = 0; j < n; j++ ) - { - for ( i = 0; i < m; i++ ) - { - a[i+j*m] = 0.0; - } - } - return a; -} -//****************************************************************************80 - -void r8pbu_cg ( int n, int mu, double a[], double b[], double x[] ) - -//****************************************************************************80 -// -// Purpose: -// -// R8PBU_CG uses the conjugate gradient method on a R8PBU system. -// -// Discussion: -// -// The R8PBU storage format is used for a symmetric positive definite band matrix. -// -// To save storage, only the diagonal and upper triangle of A is stored, -// in a compact diagonal format that preserves columns. -// -// The diagonal is stored in row MU+1 of the array. -// The first superdiagonal in row MU, columns 2 through N. -// The second superdiagonal in row MU-1, columns 3 through N. -// The MU-th superdiagonal in row 1, columns MU+1 through N. -// -// The matrix A must be a positive definite symmetric band matrix. -// -// The method is designed to reach the solution after N computational -// steps. However, roundoff may introduce unacceptably large errors for -// some problems. In such a case, calling the routine again, using -// the computed solution as the new starting estimate, should improve -// the results. -// -// Licensing: -// -// This code is distributed under the GNU LGPL license. -// -// Modified: -// -// 15 February 2013 -// -// Author: -// -// John Burkardt -// -// Reference: -// -// Frank Beckman, -// The Solution of Linear Equations by the Conjugate Gradient Method, -// in Mathematical Methods for Digital Computers, -// edited by John Ralston, Herbert Wilf, -// Wiley, 1967, -// ISBN: 0471706892, -// LC: QA76.5.R3. -// -// Parameters: -// -// Input, int N, the order of the matrix. -// N must be positive. -// -// Input, int MU, the number of superdiagonals. -// MU must be at least 0, and no more than N-1. -// -// Input, double A[(MU+1)*N], the R8PBU matrix. -// -// Input, double B[N], the right hand side vector. -// -// Input/output, double X[N]. -// On input, an estimate for the solution. -// On output, the approximate solution vector. -// -{ - double alpha; - double *ap; - double beta; - int i; - int it; - double *p; - double pap; - double pr; - double *r; - double rap; -// -// Initialize -// AP = A * x, -// R = b - A * x, -// P = b - A * x. -// - ap = r8pbu_mv ( n, n, mu, a, x ); - - r = new double[n]; - for ( i = 0; i < n; i++ ) - { - r[i] = b[i] - ap[i]; - } - - p = new double[n]; - for ( i = 0; i < n; i++ ) - { - p[i] = b[i] - ap[i]; - } -// -// Do the N steps of the conjugate gradient method. -// - for ( it = 1; it <= n; it++ ) - { -// -// Compute the matrix*vector product AP=A*P. -// - delete [] ap; - ap = r8pbu_mv ( n, n, mu, a, p ); -// -// Compute the dot products -// PAP = P*AP, -// PR = P*R -// Set -// ALPHA = PR / PAP. -// - pap = 0.0; - for ( i = 0; i < n; i++ ) - { - pap = pap + p[i] * ap[i]; - } - - if ( pap == 0.0 ) - { - delete [] ap; - break; - } - - pr = 0.0; - for ( i = 0; i < n; i++ ) - { - pr = pr + p[i] * r[i]; - } - alpha = pr / pap; -// -// Set -// X = X + ALPHA * P -// R = R - ALPHA * AP. -// - for ( i = 0; i < n; i++ ) - { - x[i] = x[i] + alpha * p[i]; - } - - for ( i = 0; i < n; i++ ) - { - r[i] = r[i] - alpha * ap[i]; - } -// -// Compute the vector dot product -// RAP = R*AP -// Set -// BETA = - RAP / PAP. -// - rap = 0.0; - for ( i = 0; i < n; i++ ) - { - rap = rap + r[i] * ap[i]; - } - beta = - rap / pap; -// -// Update the perturbation vector -// P = R + BETA * P. -// - for ( i = 0; i < n; i++ ) - { - p[i] = r[i] + beta * p[i]; - } - - } - - delete [] p; - delete [] r; - - return; -} -//****************************************************************************80 - -double *r8pbu_dif2 ( int m, int n, int mu ) - -//****************************************************************************80 -// -// Purpose: -// -// R8PBU_DIF2 returns the DIF2 matrix in R8PBU format. -// -// Example: -// -// N = 5 -// -// 2 -1 . . . -// -1 2 -1 . . -// . -1 2 -1 . -// . . -1 2 -1 -// . . . -1 2 -// -// Properties: -// -// A is banded, with bandwidth 3. -// -// A is tridiagonal. -// -// Because A is tridiagonal, it has property A (bipartite). -// -// A is a special case of the TRIS or tridiagonal scalar matrix. -// -// A is integral, therefore det ( A ) is integral, and -// det ( A ) * inverse ( A ) is integral. -// -// A is Toeplitz: constant along diagonals. -// -// A is symmetric: A' = A. -// -// Because A is symmetric, it is normal. -// -// Because A is normal, it is diagonalizable. -// -// A is persymmetric: A(I,J) = A(N+1-J,N+1-I. -// -// A is positive definite. -// -// A is an M matrix. -// -// A is weakly diagonally dominant, but not strictly diagonally dominant. -// -// A has an LU factorization A = L * U, without pivoting. -// -// The matrix L is lower bidiagonal with subdiagonal elements: -// -// L(I+1,I) = -I/(I+1) -// -// The matrix U is upper bidiagonal, with diagonal elements -// -// U(I,I) = (I+1)/I -// -// and superdiagonal elements which are all -1. -// -// A has a Cholesky factorization A = L * L', with L lower bidiagonal. -// -// L(I,I) = sqrt ( (I+1) / I ) -// L(I,I-1) = -sqrt ( (I-1) / I ) -// -// The eigenvalues are -// -// LAMBDA(I) = 2 + 2 * COS(I*PI/(N+1)) -// = 4 SIN^2(I*PI/(2*N+2)) -// -// The corresponding eigenvector X(I) has entries -// -// X(I)(J) = sqrt(2/(N+1)) * sin ( I*J*PI/(N+1) ). -// -// Simple linear systems: -// -// x = (1,1,1,...,1,1), A*x=(1,0,0,...,0,1) -// -// x = (1,2,3,...,n-1,n), A*x=(0,0,0,...,0,n+1) -// -// det ( A ) = N + 1. -// -// The value of the determinant can be seen by induction, -// and expanding the determinant across the first row: -// -// det ( A(N) ) = 2 * det ( A(N-1) ) - (-1) * (-1) * det ( A(N-2) ) -// = 2 * N - (N-1) -// = N + 1 -// -// Licensing: -// -// This code is distributed under the GNU LGPL license. -// -// Modified: -// -// 05 June 2014 -// -// Author: -// -// John Burkardt -// -// Reference: -// -// Robert Gregory, David Karney, -// A Collection of Matrices for Testing Computational Algorithms, -// Wiley, 1969, -// ISBN: 0882756494, -// LC: QA263.68 -// -// Morris Newman, John Todd, -// Example A8, -// The evaluation of matrix inversion programs, -// Journal of the Society for Industrial and Applied Mathematics, -// Volume 6, Number 4, pages 466-476, 1958. -// -// John Todd, -// Basic Numerical Mathematics, -// Volume 2: Numerical Algebra, -// Birkhauser, 1980, -// ISBN: 0817608117, -// LC: QA297.T58. -// -// Joan Westlake, -// A Handbook of Numerical Matrix Inversion and Solution of -// Linear Equations, -// John Wiley, 1968, -// ISBN13: 978-0471936756, -// LC: QA263.W47. -// -// Parameters: -// -// Input, int M, N, the number of rows and columns. -// -// Input, int MU, the number of superdiagonals. -// MU must be at least 0, and no more than N-1. -// -// Output, double R8PBU_DIF2[(MU+1)*N], the matrix. -// -{ - double *a; - int i; - int j; - - a = new double[(mu+1)*n]; - - for ( j = 0; j < n; j++ ) - { - for ( i = 0; i < mu + 1; i++ ) - { - a[i+j*(mu+1)] = 0.0; - } - } - for ( j = 1; j < n; j++ ) - { - i = mu - 1; - a[i+j*(mu+1)] = -1.0; - } - for ( j = 0; j < n; j++ ) - { - i = mu; - a[i+j*(mu+1)] = 2.0; - } - - return a; -} -//****************************************************************************80 - -double *r8pbu_mv ( int m, int n, int mu, double a[], double x[] ) - -//****************************************************************************80 -// -// Purpose: -// -// R8PBU_MV multiplies a R8PBU matrix times a vector. -// -// Discussion: -// -// The R8PBU storage format is used for a symmetric positive definite band matrix. -// -// To save storage, only the diagonal and upper triangle of A is stored, -// in a compact diagonal format that preserves columns. -// -// The diagonal is stored in row MU+1 of the array. -// The first superdiagonal in row MU, columns 2 through N. -// The second superdiagonal in row MU-1, columns 3 through N. -// The MU-th superdiagonal in row 1, columns MU+1 through N. -// -// Licensing: -// -// This code is distributed under the GNU LGPL license. -// -// Modified: -// -// 15 February 2013 -// -// Author: -// -// John Burkardt -// -// Parameters: -// -// Input, int M, N, the number of rows and columns. -// -// Input, int MU, the number of superdiagonals in the matrix. -// MU must be at least 0 and no more than N-1. -// -// Input, double A[(MU+1)*N], the matrix. -// -// Input, double X[N], the vector to be multiplied by A. -// -// Output, double R8PBU_MV[M], the result vector A * x. -// -{ - double *b; - int i; - int ieqn; - int j; - - b = new double[m]; -// -// Multiply X by the diagonal of the matrix. -// - for ( j = 0; j < n; j++ ) - { - b[j] = a[mu+j*(mu+1)] * x[j]; - } -// -// Multiply X by the superdiagonals of the matrix. -// - for ( i = mu; 1 <= i; i-- ) - { - for ( j = mu+2-i; j <= n; j++ ) - { - ieqn = i + j - mu - 1; - b[ieqn-1] = b[ieqn-1] + a[i-1+(j-1)*(mu+1)] * x[j-1]; - b[j-1] = b[j-1] + a[i-1+(j-1)*(mu+1)] * x[ieqn-1]; - } - } - - return b; -} -//****************************************************************************80 - -double *r8pbu_res ( int m, int n, int mu, double a[], double x[], double b[] ) - -//****************************************************************************80 -// -// Purpose: -// -// R8PBU_RES computes the residual R = B-A*X for R8PBU matrices. -// -// Licensing: -// -// This code is distributed under the GNU LGPL license. -// -// Modified: -// -// 05 June 2014 -// -// Author: -// -// John Burkardt -// -// Parameters: -// -// Input, int M, the number of rows of the matrix. -// M must be positive. -// -// Input, int N, the number of columns of the matrix. -// N must be positive. -// -// Input, int MU, the number of superdiagonals in the matrix. -// MU must be at least 0 and no more than N-1. -// -// Input, double A[(MU+1)*N], the matrix. -// -// Input, double X[N], the vector to be multiplied by A. -// -// Input, double B[M], the desired result A * x. -// -// Output, double R8PBU_RES[M], the residual R = B - A * X. -// -{ - int i; - double *r; - - r = r8pbu_mv ( m, n, mu, a, x ); - for ( i = 0; i < m; i++ ) - { - r[i] = b[i] - r[i]; - } - - return r; -} -//****************************************************************************80 - -void r8sd_cg ( int n, int ndiag, int offset[], double a[], double b[], - double x[] ) - -//****************************************************************************80 -// -// Purpose: -// -// R8SD_CG uses the conjugate gradient method on a R8SD linear system. -// -// Discussion: -// -// The R8SD storage format is used for symmetric matrices whose only nonzero entries -// occur along a few diagonals, but for which these diagonals are not all -// close enough to the main diagonal for band storage to be efficient. -// -// In that case, we assign the main diagonal the offset value 0, and -// each successive superdiagonal gets an offset value 1 higher, until -// the highest superdiagonal (the A(1,N) entry) is assigned the offset N-1. -// -// Assuming there are NDIAG nonzero diagonals (ignoring subdiagonals!), -// we then create an array B that has N rows and NDIAG columns, and simply -// "collapse" the matrix A to the left: -// -// For the conjugate gradient method to be applicable, the matrix A must -// be a positive definite symmetric matrix. -// -// The method is designed to reach the solution to the linear system -// A * x = b -// after N computational steps. However, roundoff may introduce -// unacceptably large errors for some problems. In such a case, -// calling the routine a second time, using the current solution estimate -// as the new starting guess, should result in improved results. -// -// Licensing: -// -// This code is distributed under the GNU LGPL license. -// -// Modified: -// -// 16 February 2013 -// -// Author: -// -// John Burkardt -// -// Reference: -// -// Frank Beckman, -// The Solution of Linear Equations by the Conjugate Gradient Method, -// in Mathematical Methods for Digital Computers, -// edited by John Ralston, Herbert Wilf, -// Wiley, 1967, -// ISBN: 0471706892, -// LC: QA76.5.R3. -// -// Parameters: -// -// Input, int N, the order of the matrix. -// N must be positive. -// -// Input, int NDIAG, the number of diagonals that are stored. -// NDIAG must be at least 1 and no more than N. -// -// Input, int OFFSET[NDIAG], the offsets for the diagonal storage. -// -// Input, double A[N*NDIAG], the matrix. -// -// Input, double B[N], the right hand side vector. -// -// Input/output, double X[N]. -// On input, an estimate for the solution, which may be 0. -// On output, the approximate solution vector. -// -{ - double alpha; - double *ap; - double beta; - int i; - int it; - double *p; - double pap; - double pr; - double *r; - double rap; -// -// Initialize -// AP = A * x, -// R = b - A * x, -// P = b - A * x. -// - ap = r8sd_mv ( n, n, ndiag, offset, a, x ); - - r = new double[n]; - for ( i = 0; i < n; i++ ) - { - r[i] = b[i] - ap[i]; - } - - p = new double[n]; - for ( i = 0; i < n; i++ ) - { - p[i] = b[i] - ap[i]; - } -// -// Do the N steps of the conjugate gradient method. -// - - for ( it = 1; it < n; it++ ) - { -// -// Compute the matrix*vector product AP = A*P. -// - delete [] ap; - ap = r8sd_mv ( n, n, ndiag, offset, a, p ); -// -// Compute the dot products -// PAP = P*AP, -// PR = P*R -// Set -// ALPHA = PR / PAP. -// - pap = r8vec_dot_product ( n, p, ap ); - - if ( pap == 0.0 ) - { - delete [] ap; - break; - } - - pr = r8vec_dot_product ( n, p, r ); - - alpha = pr / pap; -// -// Set -// X = X + ALPHA * P -// R = R - ALPHA * AP. -// - for ( i = 0; i < n; i++ ) - { - x[i] = x[i] + alpha * p[i]; - } - for ( i = 0; i < n; i++ ) - { - r[i] = r[i] - alpha * ap[i]; - } -// -// Compute the vector dot product -// RAP = R*AP -// Set -// BETA = - RAP / PAP. -// - rap = r8vec_dot_product ( n, r, ap ); - - beta = -rap / pap; -// -// Update the perturbation vector -// P = R + BETA * P. -// - for ( i = 0; i < n; i++ ) - { - p[i] = r[i] + beta * p[i]; - } - } - - delete [] p; - delete [] r; - - return; -} -//****************************************************************************80 - -double *r8sd_dif2 ( int m, int n, int ndiag, int offset[] ) - -//****************************************************************************80 -// -// Purpose: -// -// R8SD_DIF2 returns the DIF2 matrix in R8SD format. -// -// Example: -// -// N = 5 -// -// 2 -1 . . . -// -1 2 -1 . . -// . -1 2 -1 . -// . . -1 2 -1 -// . . . -1 2 -// -// Properties: -// -// A is banded, with bandwidth 3. -// -// A is tridiagonal. -// -// Because A is tridiagonal, it has property A (bipartite). -// -// A is a special case of the TRIS or tridiagonal scalar matrix. -// -// A is integral, therefore det ( A ) is integral, and -// det ( A ) * inverse ( A ) is integral. -// -// A is Toeplitz: constant along diagonals. -// -// A is symmetric: A' = A. -// -// Because A is symmetric, it is normal. -// -// Because A is normal, it is diagonalizable. -// -// A is persymmetric: A(I,J) = A(N+1-J,N+1-I. -// -// A is positive definite. -// -// A is an M matrix. -// -// A is weakly diagonally dominant, but not strictly diagonally dominant. -// -// A has an LU factorization A = L * U, without pivoting. -// -// The matrix L is lower bidiagonal with subdiagonal elements: -// -// L(I+1,I) = -I/(I+1) -// -// The matrix U is upper bidiagonal, with diagonal elements -// -// U(I,I) = (I+1)/I -// -// and superdiagonal elements which are all -1. -// -// A has a Cholesky factorization A = L * L', with L lower bidiagonal. -// -// L(I,I) = sqrt ( (I+1) / I ) -// L(I,I-1) = -sqrt ( (I-1) / I ) -// -// The eigenvalues are -// -// LAMBDA(I) = 2 + 2 * COS(I*PI/(N+1)) -// = 4 SIN^2(I*PI/(2*N+2)) -// -// The corresponding eigenvector X(I) has entries -// -// X(I)(J) = sqrt(2/(N+1)) * sin ( I*J*PI/(N+1) ). -// -// Simple linear systems: -// -// x = (1,1,1,...,1,1), A*x=(1,0,0,...,0,1) -// -// x = (1,2,3,...,n-1,n), A*x=(0,0,0,...,0,n+1) -// -// det ( A ) = N + 1. -// -// The value of the determinant can be seen by induction, -// and expanding the determinant across the first row: -// -// det ( A(N) ) = 2 * det ( A(N-1) ) - (-1) * (-1) * det ( A(N-2) ) -// = 2 * N - (N-1) -// = N + 1 -// -// Licensing: -// -// This code is distributed under the GNU LGPL license. -// -// Modified: -// -// 05 June 2014 -// -// Author: -// -// John Burkardt -// -// Reference: -// -// Robert Gregory, David Karney, -// A Collection of Matrices for Testing Computational Algorithms, -// Wiley, 1969, -// ISBN: 0882756494, -// LC: QA263.68 -// -// Morris Newman, John Todd, -// Example A8, -// The evaluation of matrix inversion programs, -// Journal of the Society for Industrial and Applied Mathematics, -// Volume 6, Number 4, pages 466-476, 1958. -// -// John Todd, -// Basic Numerical Mathematics, -// Volume 2: Numerical Algebra, -// Birkhauser, 1980, -// ISBN: 0817608117, -// LC: QA297.T58. -// -// Joan Westlake, -// A Handbook of Numerical Matrix Inversion and Solution of -// Linear Equations, -// John Wiley, 1968, -// ISBN13: 978-0471936756, -// LC: QA263.W47. -// -// Parameters: -// -// Input, int M, N, the number of rows and columns. -// -// Input, int NDIAG, the number of diagonals available for storage. -// -// Input, int OFFSET[NDIAG], the indices of the diagonals. It is -// presumed that OFFSET[0] = 0 and OFFSET[1] = 1. -// -// Output, double R8SD_DIF2[N*NDIAG], the matrix. -// -{ - double *a; - int i; - int j; - - a = new double[n*ndiag]; - - for ( j = 0; j < ndiag; j++ ) - { - for ( i = 0; i < n; i++ ) - { - a[i+j*n] = 0.0; - } - } - - for ( i = 0; i < n; i++ ) - { - j = 0; - a[i+j*ndiag] = 2.0; - } - for ( i = 0; i < n - 1; i++ ) - { - j = 1; - a[i+j*ndiag] = -1.0; - } - - return a; -} -//****************************************************************************80 - -double *r8sd_mv ( int m, int n, int ndiag, int offset[], double a[], - double x[] ) - -//****************************************************************************80 -// -// Purpose: -// -// R8SD_MV multiplies a R8SD matrix times a vector. -// -// Discussion: -// -// The R8SD storage format is used for symmetric matrices whose only nonzero entries -// occur along a few diagonals, but for which these diagonals are not all -// close enough to the main diagonal for band storage to be efficient. -// -// In that case, we assign the main diagonal the offset value 0, and -// each successive superdiagonal gets an offset value 1 higher, until -// the highest superdiagonal (the A(1,N) entry) is assigned the offset N-1. -// -// Assuming there are NDIAG nonzero diagonals (ignoring subdiagonals!), -// we then create an array B that has N rows and NDIAG columns, and simply -// "collapse" the matrix A to the left. -// -// Example: -// -// The "offset" value is printed above each column. -// -// Original matrix New Matrix -// -// 0 1 2 3 4 5 0 1 3 5 -// -// 11 12 0 14 0 16 11 12 14 16 -// 21 22 23 0 25 0 22 23 25 -- -// 0 32 33 34 0 36 33 34 36 -- -// 41 0 43 44 45 0 44 45 -- -- -// 0 52 0 54 55 56 55 56 -- -- -// 61 0 63 0 65 66 66 -- -- -- -// -// Licensing: -// -// This code is distributed under the GNU LGPL license. -// -// Modified: -// -// 16 February 2013 -// -// Author: -// -// John Burkardt -// -// Parameters: -// -// Input, int M, N, the number of rows and columns. -// -// Input, int NDIAG, the number of diagonals that are stored. -// NDIAG must be at least 1 and no more than N. -// -// Input, int OFFSET[NDIAG], the offsets for the diagonal storage. -// -// Input, double A[N*NDIAG], the matrix. -// -// Input, double X[N], the vector to be multiplied by A. -// -// Output, double R8SD_MV[N], the product A * x. -// -{ - double *b; - int i; - int j; - int jdiag; - - b = new double[m]; - - for ( i = 0; i < m; i++ ) - { - b[i] = 0.0; - } - - for ( i = 0; i < n; i++ ) - { - for ( jdiag = 0; jdiag < ndiag; jdiag++ ) - { - j = i + offset[jdiag]; - if ( 0 <= j && j < n ) - { - b[i] = b[i] + a[i+jdiag*n] * x[j]; - if ( offset[jdiag] != 0 ) - { - b[j] = b[j] + a[i+jdiag*n] * x[i]; - } - } - } - } - - return b; -} -//****************************************************************************80 - -double *r8sd_res ( int m, int n, int ndiag, int offset[], double a[], - double x[], double b[] ) - -//****************************************************************************80 -// -// Purpose: -// -// R8SD_RES computes the residual R = B-A*X for R8SD matrices. -// -// Licensing: -// -// This code is distributed under the GNU LGPL license. -// -// Modified: -// -// 05 June 2014 -// -// Author: -// -// John Burkardt -// -// Parameters: -// -// Input, int M, the number of rows of the matrix. -// M must be positive. -// -// Input, int N, the number of columns of the matrix. -// N must be positive. -// -// Input, int NDIAG, the number of diagonals that are stored. -// NDIAG must be at least 1 and no more than N. -// -// Input, int OFFSET[NDIAG], the offsets for the diagonal storage. -// -// Input, double A[N*NDIAG], the matrix. -// -// Input, double X[N], the vector to be multiplied by A. -// -// Input, double B[M], the desired result A * x. -// -// Output, double R8SD_RES[M], the residual R = B - A * X. -// -{ - int i; - double *r; - - r = r8sd_mv ( m, n, ndiag, offset, a, x ); - - for ( i = 0; i < m; i++ ) - { - r[i] = b[i] - r[i]; - } - - return r; -} -//****************************************************************************80 - -void r8sp_cg ( int n, int nz_num, int row[], int col[], double a[], - double b[], double x[] ) - -//****************************************************************************80 -// -// Purpose: -// -// R8SP_CG uses the conjugate gradient method on a R8SP linear system. -// -// Discussion: -// -// The R8SP storage format stores the row, column and value of each nonzero -// -// It is possible that a pair of indices (I,J) may occur more than -// once. Presumably, in this case, the intent is that the actual value -// of A(I,J) is the sum of all such entries. This is not a good thing -// to do, but I seem to have come across this in MATLAB. -// -// The R8SP format is used by CSPARSE ("sparse triplet"), DLAP/SLAP -// (nonsymmetric case), by MATLAB, and by SPARSEKIT ("COO" format). -// -// For the conjugate gradient method to be applicable, the matrix A must -// be a positive definite symmetric matrix. -// -// The method is designed to reach the solution to the linear system -// A * x = b -// after N computational steps. However, roundoff may introduce -// unacceptably large errors for some problems. In such a case, -// calling the routine a second time, using the current solution estimate -// as the new starting guess, should result in improved results. -// -// Licensing: -// -// This code is distributed under the GNU LGPL license. -// -// Modified: -// -// 05 June 2014 -// -// Author: -// -// John Burkardt -// -// Reference: -// -// Frank Beckman, -// The Solution of Linear Equations by the Conjugate Gradient Method, -// in Mathematical Methods for Digital Computers, -// edited by John Ralston, Herbert Wilf, -// Wiley, 1967, -// ISBN: 0471706892, -// LC: QA76.5.R3. -// -// Parameters: -// -// Input, int N, the order of the matrix. -// N must be positive. -// -// Input, int NZ_NUM, the number of nonzero elements in the matrix. -// -// Input, int ROW[NZ_NUM], COL[NZ_NUM], the row and column indices -// of the nonzero elements. -// -// Input, double A[NZ_NUM], the nonzero elements of the matrix. -// -// Input, double B[N], the right hand side vector. -// -// Input/output, double X[N]. -// On input, an estimate for the solution, which may be 0. -// On output, the approximate solution vector. -// -{ - double alpha; - double *ap; - double beta; - int i; - int it; - double *p; - double pap; - double pr; - double *r; - double rap; -// -// Initialize -// AP = A * x, -// R = b - A * x, -// P = b - A * x. -// - ap = r8sp_mv ( n, n, nz_num, row, col, a, x ); - - r = new double[n]; - for ( i = 0; i < n; i++ ) - { - r[i] = b[i] - ap[i]; - } - - p = new double[n]; - for ( i = 0; i < n; i++ ) - { - p[i] = b[i] - ap[i]; - } -// -// Do the N steps of the conjugate gradient method. -// - for ( it = 1; it <= n; it++ ) - { -// -// Compute the matrix*vector product AP = A*P. -// - delete [] ap; - ap = r8sp_mv ( n, n, nz_num, row, col, a, p ); -// -// Compute the dot products -// PAP = P*AP, -// PR = P*R -// Set -// ALPHA = PR / PAP. -// - pap = r8vec_dot_product ( n, p, ap ); - - if ( pap == 0.0 ) - { - delete [] ap; - break; - } - - pr = r8vec_dot_product ( n, p, r ); - - alpha = pr / pap; -// -// Set -// X = X + ALPHA * P -// R = R - ALPHA * AP. -// - for ( i = 0; i < n; i++ ) - { - x[i] = x[i] + alpha * p[i]; - } - for ( i = 0; i < n; i++ ) - { - r[i] = r[i] - alpha * ap[i]; - } -// -// Compute the vector dot product -// RAP = R*AP -// Set -// BETA = - RAP / PAP. -// - rap = r8vec_dot_product ( n, r, ap ); - - beta = -rap / pap; -// -// Update the perturbation vector -// P = R + BETA * P. -// - for ( i = 0; i < n; i++ ) - { - p[i] = r[i] + beta * p[i]; - } - } - - delete [] p; - delete [] r; - - return; -} -//****************************************************************************80 - -double *r8sp_dif2 ( int m, int n, int nz_num, int row[], int col[] ) - -//****************************************************************************80 -// -// Purpose: -// -// R8SP_DIF2 returns the DIF2 matrix in R8SP format. -// -// Example: -// -// N = 5 -// -// 2 -1 . . . -// -1 2 -1 . . -// . -1 2 -1 . -// . . -1 2 -1 -// . . . -1 2 -// -// Properties: -// -// A is banded, with bandwidth 3. -// -// A is tridiagonal. -// -// Because A is tridiagonal, it has property A (bipartite). -// -// A is a special case of the TRIS or tridiagonal scalar matrix. -// -// A is integral, therefore det ( A ) is integral, and -// det ( A ) * inverse ( A ) is integral. -// -// A is Toeplitz: constant along diagonals. -// -// A is symmetric: A' = A. -// -// Because A is symmetric, it is normal. -// -// Because A is normal, it is diagonalizable. -// -// A is persymmetric: A(I,J) = A(N+1-J,N+1-I. -// -// A is positive definite. -// -// A is an M matrix. -// -// A is weakly diagonally dominant, but not strictly diagonally dominant. -// -// A has an LU factorization A = L * U, without pivoting. -// -// The matrix L is lower bidiagonal with subdiagonal elements: -// -// L(I+1,I) = -I/(I+1) -// -// The matrix U is upper bidiagonal, with diagonal elements -// -// U(I,I) = (I+1)/I -// -// and superdiagonal elements which are all -1. -// -// A has a Cholesky factorization A = L * L', with L lower bidiagonal. -// -// L(I,I) = sqrt ( (I+1) / I ) -// L(I,I-1) = -sqrt ( (I-1) / I ) -// -// The eigenvalues are -// -// LAMBDA(I) = 2 + 2 * COS(I*PI/(N+1)) -// = 4 SIN^2(I*PI/(2*N+2)) -// -// The corresponding eigenvector X(I) has entries -// -// X(I)(J) = sqrt(2/(N+1)) * sin ( I*J*PI/(N+1) ). -// -// Simple linear systems: -// -// x = (1,1,1,...,1,1), A*x=(1,0,0,...,0,1) -// -// x = (1,2,3,...,n-1,n), A*x=(0,0,0,...,0,n+1) -// -// det ( A ) = N + 1. -// -// The value of the determinant can be seen by induction, -// and expanding the determinant across the first row: -// -// det ( A(N) ) = 2 * det ( A(N-1) ) - (-1) * (-1) * det ( A(N-2) ) -// = 2 * N - (N-1) -// = N + 1 -// -// Licensing: -// -// This code is distributed under the GNU LGPL license. -// -// Modified: -// -// 05 June 2014 -// -// Author: -// -// John Burkardt -// -// Reference: -// -// Robert Gregory, David Karney, -// A Collection of Matrices for Testing Computational Algorithms, -// Wiley, 1969, -// ISBN: 0882756494, -// LC: QA263.68 -// -// Morris Newman, John Todd, -// Example A8, -// The evaluation of matrix inversion programs, -// Journal of the Society for Industrial and Applied Mathematics, -// Volume 6, Number 4, pages 466-476, 1958. -// -// John Todd, -// Basic Numerical Mathematics, -// Volume 2: Numerical Algebra, -// Birkhauser, 1980, -// ISBN: 0817608117, -// LC: QA297.T58. -// -// Joan Westlake, -// A Handbook of Numerical Matrix Inversion and Solution of -// Linear Equations, -// John Wiley, 1968, -// ISBN13: 978-0471936756, -// LC: QA263.W47. -// -// Parameters: -// -// Input, int M, N, the number of rows and columns. -// -// Input, int NZ_NUM, the number of nonzeros. -// -// Input, int ROW[NZ_NUM], COL[NZ_NUM], space in which the rows and columns -// of nonzero entries will be stored. -// -// Output, double R8SP_DIF2[NZ_NUM], the matrix. -// -{ - double *a; - int i; - int k; - int mn; - - a = new double[nz_num]; - - for ( k = 0; k < nz_num; k++ ) - { - row[k] = 0; - col[k] = 0; - a[k] = 0.0; - } - - mn = i4_min ( m, n ); - - k = 0; - for ( i = 0; i < mn; i++ ) - { - if ( 0 < i ) - { - row[k] = i; - col[k] = i - 1; - a[k] = -1.0; - k = k + 1; - } - - row[k] = i; - col[k] = i; - a[k] = 2.0; - k = k + 1; - - if ( i < n - 1 ) - { - row[k] = i; - col[k] = i + 1; - a[k] = -1.0; - k = k + 1; - } - } - - return a; -} -//****************************************************************************80 - -double *r8sp_mv ( int m, int n, int nz_num, int row[], int col[], - double a[], double x[] ) - -//****************************************************************************80 -// -// Purpose: -// -// R8SP_MV multiplies a R8SP matrix times a vector. -// -// Discussion: -// -// The R8SP storage format stores the row, column and value of each nonzero -// -// It is possible that a pair of indices (I,J) may occur more than -// once. Presumably, in this case, the intent is that the actual value -// of A(I,J) is the sum of all such entries. This is not a good thing -// to do, but I seem to have come across this in MATLAB. -// -// The R8SP format is used by CSPARSE ("sparse triplet"), DLAP/SLAP -// (nonsymmetric case), by MATLAB, and by SPARSEKIT ("COO" format). -// -// Licensing: -// -// This code is distributed under the GNU LGPL license. -// -// Modified: -// -// 17 February 2013 -// -// Author: -// -// John Burkardt -// -// Parameters: -// -// Input, int M, N, the number of rows and columns of the matrix. -// -// Input, int NZ_NUM, the number of nonzero elements in the matrix. -// -// Input, int ROW[NZ_NUM], COL[NZ_NUM], the row and column indices -// of the nonzero elements. -// -// Input, double A[NZ_NUM], the nonzero elements of the matrix. -// -// Input, double X[N], the vector to be multiplied by A. -// -// Output, double R8SP_MV[M], the product vector A*X. -// -{ - double *b; - int i; - int j; - int k; - - b = new double[m]; - - for ( i = 0; i < m; i++ ) - { - b[i] = 0.0; - } - - for ( k = 0; k < nz_num; k++ ) - { - i = row[k]; - j = col[k]; - b[i] = b[i] + a[k] * x[j]; - } - - return b; -} -//****************************************************************************80 - -double *r8sp_res ( int m, int n, int nz_num, int row[], int col[], double a[], - double x[], double b[] ) - -//****************************************************************************80 -// -// Purpose: -// -// R8SP_RES computes the residual R = B-A*X for R8SP matrices. -// -// Licensing: -// -// This code is distributed under the GNU LGPL license. -// -// Modified: -// -// 05 June 2014 -// -// Author: -// -// John Burkardt -// -// Parameters: -// -// Input, int M, the number of rows of the matrix. -// M must be positive. -// -// Input, int N, the number of columns of the matrix. -// N must be positive. -// -// Input, int NZ_NUM, the number of nonzeros. -// -// Input, int ROW[NZ_NUM], COL[NZ_NUM], the row and column indices. -// -// Input, double A[NZ_NUM], the values. -// -// Input, double X[N], the vector to be multiplied by A. -// -// Input, double B[M], the desired result A * x. -// -// Output, double R8SP_RES[M], the residual R = B - A * X. -// -{ - int i; - double *r; - - r = r8sp_mv ( m, n, nz_num, row, col, a, x ); - - for ( i = 0; i < m; i++ ) - { - r[i] = b[i] - r[i]; - } - - return r; -} -//****************************************************************************80 - -void r8vec_copy ( int n, double a1[], double a2[] ) - -//****************************************************************************80 -// -// Purpose: -// -// R8VEC_COPY copies an R8VEC. -// -// Discussion: -// -// An R8VEC is a vector of R8's. -// -// Licensing: -// -// This code is distributed under the GNU LGPL license. -// -// Modified: -// -// 03 July 2005 -// -// Author: -// -// John Burkardt -// -// Parameters: -// -// Input, int N, the number of entries in the vectors. -// -// Input, double A1[N], the vector to be copied. -// -// Output, double A2[N], the copy of A1. -// -{ - int i; - - for ( i = 0; i < n; i++ ) - { - a2[i] = a1[i]; - } - return; -} -//****************************************************************************80 - -double r8vec_dot_product ( int n, double a1[], double a2[] ) - -//****************************************************************************80 -// -// Purpose: -// -// R8VEC_DOT_PRODUCT computes the dot product of a pair of R8VEC's. -// -// Discussion: -// -// An R8VEC is a vector of R8's. -// -// Licensing: -// -// This code is distributed under the GNU LGPL license. -// -// Modified: -// -// 03 July 2005 -// -// Author: -// -// John Burkardt -// -// Parameters: -// -// Input, int N, the number of entries in the vectors. -// -// Input, double A1[N], A2[N], the two vectors to be considered. -// -// Output, double R8VEC_DOT_PRODUCT, the dot product of the vectors. -// -{ - int i; - double value; - - value = 0.0; - for ( i = 0; i < n; i++ ) - { - value = value + a1[i] * a2[i]; - } - return value; -} -//****************************************************************************80 - -double *r8vec_house_column ( int n, double a[], int k ) - -//****************************************************************************80 -// -// Purpose: -// -// R8VEC_HOUSE_COLUMN defines a Householder premultiplier that "packs" a column. -// -// Discussion: -// -// An R8VEC is a vector of R8's. -// -// The routine returns a vector V that defines a Householder -// premultiplier matrix H(V) that zeros out the subdiagonal entries of -// column K of the matrix A. -// -// H(V) = I - 2 * v * v' -// -// Licensing: -// -// This code is distributed under the GNU LGPL license. -// -// Modified: -// -// 08 October 2005 -// -// Author: -// -// John Burkardt -// -// Parameters: -// -// Input, int N, the order of the matrix A. -// -// Input, double A[N], column K of the matrix A. -// -// Input, int K, the column of the matrix to be modified. -// -// Output, double R8VEC_HOUSE_COLUMN[N], a vector of unit L2 norm which -// defines an orthogonal Householder premultiplier matrix H with the property -// that the K-th column of H*A is zero below the diagonal. -// -{ - int i; - double s; - double *v; - - v = r8vec_zero_new ( n ); - - if ( k < 1 || n <= k ) - { - return v; - } - - s = r8vec_norm ( n+1-k, a+k-1 ); - - if ( s == 0.0 ) - { - return v; - } - - v[k-1] = a[k-1] + fabs ( s ) * r8_sign ( a[k-1] ); - - r8vec_copy ( n-k, a+k, v+k ); - - s = r8vec_norm ( n-k+1, v+k-1 ); - - for ( i = k-1; i < n; i++ ) - { - v[i] = v[i] / s; - } - - return v; -} -//****************************************************************************80 - -double r8vec_norm ( int n, double a[] ) - -//****************************************************************************80 -// -// Purpose: -// -// R8VEC_NORM returns the L2 norm of an R8VEC. -// -// Discussion: -// -// An R8VEC is a vector of R8's. -// -// The vector L2 norm is defined as: -// -// R8VEC_NORM = sqrt ( sum ( 1 <= I <= N ) A(I)^2 ). -// -// Licensing: -// -// This code is distributed under the GNU LGPL license. -// -// Modified: -// -// 01 March 2003 -// -// Author: -// -// John Burkardt -// -// Parameters: -// -// Input, int N, the number of entries in A. -// -// Input, double A[N], the vector whose L2 norm is desired. -// -// Output, double R8VEC_NORM, the L2 norm of A. -// -{ - int i; - double v; - - v = 0.0; - - for ( i = 0; i < n; i++ ) - { - v = v + a[i] * a[i]; - } - v = sqrt ( v ); - - return v; -} -//****************************************************************************80 - -double r8vec_norm_affine ( int n, double v0[], double v1[] ) - -//****************************************************************************80 -// -// Purpose: -// -// R8VEC_NORM_AFFINE returns the affine L2 norm of an R8VEC. -// -// Discussion: -// -// The affine vector L2 norm is defined as: -// -// R8VEC_NORM_AFFINE(V0,V1) -// = sqrt ( sum ( 1 <= I <= N ) ( V1(I) - V0(I) )^2 ) -// -// Licensing: -// -// This code is distributed under the GNU LGPL license. -// -// Modified: -// -// 27 October 2010 -// -// Author: -// -// John Burkardt -// -// Parameters: -// -// Input, int N, the dimension of the vectors. -// -// Input, double V0[N], the base vector. -// -// Input, double V1[N], the vector. -// -// Output, double R8VEC_NORM_AFFINE, the affine L2 norm. -// -{ - int i; - double value; - - value = 0.0; - - for ( i = 0; i < n; i++ ) - { - value = value + ( v1[i] - v0[i] ) * ( v1[i] - v0[i] ); - } - value = sqrt ( value ); - - return value; -} -//****************************************************************************80 - -void r8vec_print ( int n, double a[], string title ) - -//****************************************************************************80 -// -// Purpose: -// -// R8VEC_PRINT prints an R8VEC. -// -// Discussion: -// -// An R8VEC is a vector of R8's. -// -// Licensing: -// -// This code is distributed under the GNU LGPL license. -// -// Modified: -// -// 16 August 2004 -// -// Author: -// -// John Burkardt -// -// Parameters: -// -// Input, int N, the number of components of the vector. -// -// Input, double A[N], the vector to be printed. -// -// Input, string TITLE, a title. -// -{ - int i; - - cout << "\n"; - cout << title << "\n"; - cout << "\n"; - for ( i = 0; i < n; i++ ) - { - cout << " " << setw(8) << i - << ": " << setw(14) << a[i] << "\n"; - } - - return; -} -//****************************************************************************80 - -double *r8vec_uniform_01_new ( int n, int &seed ) - -//****************************************************************************80 -// -// Purpose: -// -// R8VEC_UNIFORM_01_NEW returns a new unit pseudorandom R8VEC. -// -// Discussion: -// -// This routine implements the recursion -// -// seed = ( 16807 * seed ) mod ( 2^31 - 1 ) -// u = seed / ( 2^31 - 1 ) -// -// The integer arithmetic never requires more than 32 bits, -// including a sign bit. -// -// Licensing: -// -// This code is distributed under the GNU LGPL license. -// -// Modified: -// -// 19 August 2004 -// -// Author: -// -// John Burkardt -// -// Reference: -// -// Paul Bratley, Bennett Fox, Linus Schrage, -// A Guide to Simulation, -// Second Edition, -// Springer, 1987, -// ISBN: 0387964673, -// LC: QA76.9.C65.B73. -// -// Bennett Fox, -// Algorithm 647: -// Implementation and Relative Efficiency of Quasirandom -// Sequence Generators, -// ACM Transactions on Mathematical Software, -// Volume 12, Number 4, December 1986, pages 362-376. -// -// Pierre L'Ecuyer, -// Random Number Generation, -// in Handbook of Simulation, -// edited by Jerry Banks, -// Wiley, 1998, -// ISBN: 0471134031, -// LC: T57.62.H37. -// -// Peter Lewis, Allen Goodman, James Miller, -// A Pseudo-Random Number Generator for the System/360, -// IBM Systems Journal, -// Volume 8, Number 2, 1969, pages 136-143. -// -// Parameters: -// -// Input, int N, the number of entries in the vector. -// -// Input/output, int &SEED, a seed for the random number generator. -// -// Output, double R8VEC_UNIFORM_01_NEW[N], the vector of pseudorandom values. -// -{ - int i; - const int i4_huge = 2147483647; - int k; - double *r; - - if ( seed == 0 ) - { - cerr << "\n"; - cerr << "R8VEC_UNIFORM_01_NEW - Fatal error!\n"; - cerr << " Input value of SEED = 0.\n"; - exit ( 1 ); - } - - r = new double[n]; - - for ( i = 0; i < n; i++ ) - { - k = seed / 127773; - - seed = 16807 * ( seed - k * 127773 ) - k * 2836; - - if ( seed < 0 ) - { - seed = seed + i4_huge; - } - - r[i] = ( double ) ( seed ) * 4.656612875E-10; - } - - return r; -} -//****************************************************************************80 - -double *r8vec_zero_new ( int n ) - -//****************************************************************************80 -// -// Purpose: -// -// R8VEC_ZERO_NEW creates and zeroes an R8VEC. -// -// Discussion: -// -// An R8VEC is a vector of R8's. -// -// Licensing: -// -// This code is distributed under the GNU LGPL license. -// -// Modified: -// -// 10 July 2008 -// -// Author: -// -// John Burkardt -// -// Parameters: -// -// Input, int N, the number of entries in the vector. -// -// Output, double R8VEC_ZERO_NEW[N], a vector of zeroes. -// -{ - double *a; - int i; - - a = new double[n]; - - for ( i = 0; i < n; i++ ) - { - a[i] = 0.0; - } - return a; -} -//****************************************************************************80 - -void timestamp ( ) - -//****************************************************************************80 -// -// Purpose: - -// TIMESTAMP prints the current YMDHMS date as a time stamp. -// -// Example: -// -// 31 May 2001 09:45:54 AM -// -// Licensing: -// -// This code is distributed under the GNU LGPL license. -// -// Modified: -// -// 08 July 2009 -// -// Author: -// -// John Burkardt -// -// Parameters: -// -// None -// -{ -# define TIME_SIZE 40 - - static char time_buffer[TIME_SIZE]; - const struct std::tm *tm_ptr; - std::time_t now; - - now = std::time ( NULL ); - tm_ptr = std::localtime ( &now ); - - std::strftime ( time_buffer, TIME_SIZE, "%d %B %Y %I:%M:%S %p", tm_ptr ); - - std::cout << time_buffer << "\n"; - - return; -# undef TIME_SIZE -} \ No newline at end of file diff --git a/src/interface/LAMMPS/fix_qeq_gaussian.cpp b/src/interface/LAMMPS/fix_qeq_gaussian.cpp deleted file mode 100644 index 4b746d42ea..0000000000 --- a/src/interface/LAMMPS/fix_qeq_gaussian.cpp +++ /dev/null @@ -1,1169 +0,0 @@ -/* ---------------------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -#include "fix_qeq_gaussian.h" -#include -#include -#include -#include -#include //exit(0); -#include "pair_nnp.h" -#include "atom.h" -#include "comm.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "neigh_request.h" -#include "update.h" -#include "force.h" -#include "group.h" -#include "pair.h" -#include "respa.h" -#include "memory.h" -#include "citeme.h" -#include "error.h" - -using namespace LAMMPS_NS; -using namespace FixConst; - -#define EV_TO_KCAL_PER_MOL 14.4 -//#define DANGER_ZONE 0.95 -//#define LOOSE_ZONE 0.7 -#define SQR(x) ((x)*(x)) -#define CUBE(x) ((x)*(x)*(x)) -#define MIN_NBRS 100 -#define MIN_CAP 50 -#define DANGER_ZONE 0.90 -#define SAFE_ZONE 1.2 - -/* ---------------------------------------------------------------------- */ - -FixQEqGaussian::FixQEqGaussian(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg), pertype_option(NULL) -{ - //TODO: we plan to invoke this fix without requiring a user-defined fix command - //if (narg<8 || narg>9) error->all(FLERR,"Illegal fix qeq/reax command"); - - //nevery = force->inumeric(FLERR,arg[3]); - //if (nevery <= 0) error->all(FLERR,"Illegal fix qeq/reax command"); - - //swa = force->numeric(FLERR,arg[4]); - //swb = force->numeric(FLERR,arg[5]); - //tolerance = force->numeric(FLERR,arg[6]); - //int len = strlen(arg[7]) + 1; - //pertype_option = new char[len]; - //strcpy(pertype_option,arg[7]); - - // dual CG support only available for USER-OMP variant - // check for compatibility is in Fix::post_constructor() - //dual_enabled = 0; - //if (narg == 9) { - // if (strcmp(arg[8],"dual") == 0) dual_enabled = 1; - // else error->all(FLERR,"Illegal fix qeq/reax command"); - //} - - n = n_cap = 0; - N = nmax = 0; - m_fill = m_cap = 0; - pack_flag = 0; - Q = NULL; - - nprev = 4; - - Adia_inv = NULL; - b = NULL; - b_prc = NULL; - b_prm = NULL; - - // CG - p = NULL; - q = NULL; - r = NULL; - d = NULL; - - // H matrix - A.firstnbr = NULL; - A.numnbrs = NULL; - A.jlist = NULL; - A.val = NULL; - - // dual CG support - // Update comm sizes for this fix - //if (dual_enabled) comm_forward = comm_reverse = 2; - //else comm_forward = comm_reverse = 1; - - // perform initial allocation of atom-based arrays - // register with Atom class - - //nnp = NULL; - Q_hist = NULL; - grow_arrays(atom->nmax+1); - atom->add_callback(0); - - for (int i = 0; i < atom->nmax + 1; i++) - for (int j = 0; j < nprev; ++j) - Q_hist[i][j] = 0; -} - -/* ---------------------------------------------------------------------- */ - -FixQEqGaussian::~FixQEqGaussian() -{ - if (copymode) return; - - delete[] pertype_option; - - // unregister callbacks to this fix from Atom class - - atom->delete_callback(id,0); - - memory->destroy(Q_hist); - - deallocate_storage(); - deallocate_matrix(); - - memory->destroy(chi); - memory->destroy(hardness); - memory->destroy(sigma); -} - -/* ---------------------------------------------------------------------- */ - -//TODO: check this later -void FixQEqGaussian::post_constructor() -{ - - Pair *pair = force->pair_match("nnp",0); - - int tmp,ntypes; - ntypes = atom->ntypes; - - chi = (double *) pair->extract("chi",tmp); - hardness = (double *) pair->extract("hardness",tmp); - sigma = (double *) pair->extract("sigma",tmp); - if (chi == NULL || hardness == NULL || sigma == NULL) - error->all(FLERR,"Could not extract qeq params from pair nnp"); - - MPI_Bcast(&chi[1],ntypes,MPI_DOUBLE,0,world); - MPI_Bcast(&hardness[1],ntypes,MPI_DOUBLE,0,world); - MPI_Bcast(&sigma[1],ntypes,MPI_DOUBLE,0,world); - - return; - -} - -/* ---------------------------------------------------------------------- */ - -int FixQEqGaussian::setmask() -{ - int mask = 0; - mask |= POST_FORCE; - mask |= PRE_FORCE; - mask |= PRE_FORCE_RESPA; - mask |= MIN_PRE_FORCE; - return mask; -} - - -/* ---------------------------------------------------------------------- */ - -void FixQEqGaussian::allocate_storage() -{ - std::cout << atom->nmax << '\n'; - exit(0); - nmax = atom->nmax; - exit(0); - std::cout << Q << '\n'; - - // TODO: check all of these +1 values (LM) - memory->create(Q,nmax+1,"qeq_gaussian:q"); - - memory->create(Adia_inv,nmax+1,"qeq_gaussian:Adia_inv"); - memory->create(b,nmax+1,"qeq_gaussian:b"); - memory->create(b_prc,nmax+1,"qeq_gaussian:b_prc"); - memory->create(b_prm,nmax+1,"qeq_gaussian:b_prm"); - - // dual CG support - int size = nmax; - if (dual_enabled) size*= 2; - - size = size + 1; - memory->create(p,size,"qeq_gaussian:p"); - memory->create(q,size,"qeq_gaussian:q"); - memory->create(r,size,"qeq_gaussian:r"); - memory->create(d,size,"qeq_gaussian:d"); -} - -/* ---------------------------------------------------------------------- */ - -void FixQEqGaussian::deallocate_storage() -{ - - memory->destroy(Adia_inv); - memory->destroy(b); - memory->destroy( b_prc ); - memory->destroy( b_prm ); - - memory->destroy( p ); - memory->destroy( q ); - memory->destroy( r ); - memory->destroy( d ); -} - -/* ---------------------------------------------------------------------- */ - -void FixQEqGaussian::reallocate_storage() -{ - deallocate_storage(); - allocate_storage(); - init_storage(); -} - -/* ---------------------------------------------------------------------- */ - -void FixQEqGaussian::allocate_matrix() -{ - int i,ii,inum,m; - int *ilist, *numneigh; - - int mincap; - double safezone; - - mincap = MIN_CAP; - safezone = SAFE_ZONE; - - n = atom->nlocal; - n_cap = MAX( (int)(n * safezone), mincap); - - // determine the total space for the A matrix - inum = list->inum; - ilist = list->ilist; - numneigh = list->numneigh; - - m = 0; - for (ii = 0; ii < inum; ii++) { - i = ilist[ii]; - m += numneigh[i]; - } - m_cap = MAX( (int)(m * safezone), mincap * MIN_NBRS); - - A.n = n_cap; - A.m = m_cap; - memory->create(A.firstnbr,n_cap,"qeq_gaussian:A.firstnbr"); - memory->create(A.numnbrs,n_cap,"qeq_gaussian:A.numnbrs"); - memory->create(A.jlist,m_cap,"qeq_gaussian:A.jlist"); - memory->create(A.val,m_cap,"qeq_gaussian:A.val"); -} - -/* ---------------------------------------------------------------------- */ - -void FixQEqGaussian::deallocate_matrix() -{ - memory->destroy( A.firstnbr ); - memory->destroy( A.numnbrs ); - memory->destroy( A.jlist ); - memory->destroy( A.val ); -} - -/* ---------------------------------------------------------------------- */ - -void FixQEqGaussian::reallocate_matrix() -{ - deallocate_matrix(); - allocate_matrix(); -} - -/* ---------------------------------------------------------------------- */ - -void FixQEqGaussian::init() -{ - if (!atom->q_flag) - error->all(FLERR,"Missing atom attribute q"); - - // need a half neighbor list w/ Newton off and ghost neighbors - // built whenever re-neighboring occurs - - int irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->pair = 0; - neighbor->requests[irequest]->fix = 1; - neighbor->requests[irequest]->newton = 2; - neighbor->requests[irequest]->ghost = 1; - -} - -/* ---------------------------------------------------------------------- */ - -void FixQEqGaussian::init_list(int /*id*/, NeighList *ptr) -{ - list = ptr; -} - -/* ---------------------------------------------------------------------- */ - -void FixQEqGaussian::setup_pre_force(int vflag) -{ - deallocate_storage(); - allocate_storage(); - - init_storage(); - - deallocate_matrix(); - allocate_matrix(); - - pre_force(vflag); -} - -/* ---------------------------------------------------------------------- */ - -void FixQEqGaussian::setup_pre_force_respa(int vflag, int ilevel) -{ - if (ilevel < nlevels_respa-1) return; - setup_pre_force(vflag); -} - -/* ---------------------------------------------------------------------- */ - -void FixQEqGaussian::min_setup_pre_force(int vflag) -{ - setup_pre_force(vflag); -} - -//TODO: check me -void FixQEqGaussian::init_storage() -{ - int NN; - - NN = list->inum + list->gnum; - - for (int i = 0; i < NN; i++) { - Adia_inv[i] = 1. / (hardness[atom->type[i]] + (1. / (sigma[atom->type[i]] * sqrt(M_PI)))); - b[i] = -chi[atom->tag[i]]; //TODO: our electronegativities are not type-dependent !!! - b_prc[i] = 0; - b_prm[i] = 0; - Q[i] = 0; - } - Adia_inv[NN] = 0.0; - b[NN] = 0.0; //TODO: Qref normally !! -} - -/* ---------------------------------------------------------------------- */ -//TODO: this is the main control routine -void FixQEqGaussian::pre_force(int /*vflag*/) -{ - - double t_start, t_end; - - if (update->ntimestep % nevery) return; - if (comm->me == 0) t_start = MPI_Wtime(); - - n = atom->nlocal; - N = atom->nlocal + atom->nghost; - - // grow arrays if necessary - // need to be atom->nmax in length - - if (atom->nmax > nmax) reallocate_storage(); - if (n > n_cap*DANGER_ZONE || m_fill > m_cap*DANGER_ZONE) - reallocate_matrix(); - - init_matvec(); - matvecs = CG(b, Q); // CG on parallel - calculate_Q(); - - if (comm->me == 0) { - t_end = MPI_Wtime(); - qeq_time = t_end - t_start; - } -} - -/* ---------------------------------------------------------------------- */ - -void FixQEqGaussian::pre_force_respa(int vflag, int ilevel, int /*iloop*/) -{ - if (ilevel == nlevels_respa-1) pre_force(vflag); -} - -/* ---------------------------------------------------------------------- */ - -void FixQEqGaussian::min_pre_force(int vflag) -{ - pre_force(vflag); -} - -/* ---------------------------------------------------------------------- */ - -void FixQEqGaussian::init_matvec() -{ - /* fill-in A matrix */ - compute_A(); - - int nn, ii, i; - int *ilist; - - nn = list->inum; - ilist = list->ilist; - - for (ii = 0; ii < nn; ++ii) { - i = ilist[ii]; - if (atom->mask[i] & groupbit) { - - //TODO: discuss this - /* init pre-conditioner for H and init solution vectors */ - Adia_inv[i] = 1. / (hardness[atom->type[i]] + (1. / (sigma[atom->type[i]] * sqrt(M_PI)))); - b[i] = -chi[ atom->tag[i] ]; //TODO:check this tag (it was type!) - - /* quadratic extrapolation for s & t from previous solutions */ - //t[i] = t_hist[i][2] + 3 * ( t_hist[i][0] - t_hist[i][1]); - - //TODO: discuss this - /* cubic extrapolation for q from previous solutions */ - Q[i] = 4*(Q_hist[i][0]+Q_hist[i][2])-(6*Q_hist[i][1]+Q_hist[i][3]); - } - } - // add lm here ? - Adia_inv[nn] = 0.0; - b[nn] = 0.0; - - pack_flag = 2; - comm->forward_comm_fix(this); //Dist_vector( s ); - pack_flag = 3; - comm->forward_comm_fix(this); //Dist_vector( t ); -} - -/* ---------------------------------------------------------------------- */ - -void FixQEqGaussian::compute_A() -{ - int inum, jnum, *ilist, *jlist, *numneigh, **firstneigh; - int i, j, ii, jj, flag; - double dx, dy, dz, r_sqr; - const double SMALL = 0.0001; - - int *type = atom->type; - tagint *tag = atom->tag; - double **x = atom->x; - int *mask = atom->mask; - - inum = list->inum; - ilist = list->ilist; - numneigh = list->numneigh; - firstneigh = list->firstneigh; - - // fill in the A matrix - //TODO: check if everything is correct with regard to the LM - m_fill = 0; - r_sqr = 0; - for (ii = 0; ii < inum; ii++) { - i = ilist[ii]; - if (mask[i] & groupbit) { - jlist = firstneigh[i]; - jnum = numneigh[i]; - A.firstnbr[i] = m_fill; - - for (jj = 0; jj < jnum; jj++) { - j = jlist[jj]; - j &= NEIGHMASK; - - dx = x[j][0] - x[i][0]; - dy = x[j][1] - x[i][1]; - dz = x[j][2] - x[i][2]; - r_sqr = SQR(dx) + SQR(dy) + SQR(dz); - - flag = 0; - if (r_sqr <= SQR(10.0)) { //TODO: CHECK ME !! (10.0 is actually a radius) - if (j < n) flag = 1; - else if (tag[i] < tag[j]) flag = 1; - else if (tag[i] == tag[j]) { - if (dz > SMALL) flag = 1; - else if (fabs(dz) < SMALL) { - if (dy > SMALL) flag = 1; - else if (fabs(dy) < SMALL && dx > SMALL) - flag = 1; - } - } - } - - if (flag) { - A.jlist[m_fill] = j; - A.val[m_fill] = calculate_A( sqrt(r_sqr), sigma[type[i]], sigma[type[j]]); - m_fill++; - } - } - A.numnbrs[i] = m_fill - A.firstnbr[i]; - } - } - - if (m_fill >= A.m) { - char str[128]; - sprintf(str,"A matrix size has been exceeded: m_fill=%d A.m=%d\n", - m_fill, A.m); - error->warning(FLERR,str); - error->all(FLERR,"Insufficient QEq matrix size"); - } -} - -/* ---------------------------------------------------------------------- */ - -double FixQEqGaussian::calculate_A( double r, double sigma_i, double sigma_j) -{ - - double nom, denom, res; - - if (true) //non-periodic A matrix - { - nom = erf(r / sqrt(2.0 * (sigma_i*sigma_i + sigma_j*sigma_j))); - denom = r; - res = nom / denom; - } - - return res; -} - -/* ---------------------------------------------------------------------- */ - -int FixQEqGaussian::CG( double *b, double *x) -{ - int i, j, imax; - double tmp, alpha, beta, b_norm; - double sig_old, sig_new; - - int nn, jj; - int *ilist; - - nn = list->inum; - ilist = list->ilist; - - imax = 200; - - pack_flag = 1; - sparse_matvec( &A, x, q); - comm->reverse_comm_fix(this); //Coll_Vector( q ); - - vector_sum( r , 1., b, -1., q, nn); - - for (jj = 0; jj < nn+1; ++jj) { //TODO:check +1 (LM) - j = ilist[jj]; - if (atom->mask[j] & groupbit) - d[j] = r[j] * Adia_inv[j]; //pre-condition - } - - b_norm = parallel_norm( b, nn); - sig_new = parallel_dot( r, d, nn); - - for (i = 1; i < imax && sqrt(sig_new) / b_norm > tolerance; ++i) { - comm->forward_comm_fix(this); //Dist_vector( d ); - sparse_matvec( &A, d, q ); - comm->reverse_comm_fix(this); //Coll_vector( q ); - - tmp = parallel_dot( d, q, nn); - alpha = sig_new / tmp; - - vector_add( x, alpha, d, nn ); - vector_add( r, -alpha, q, nn ); - - // pre-conditioning - for (jj = 0; jj < nn; ++jj) { - j = ilist[jj]; - if (atom->mask[j] & groupbit) - p[j] = r[j] * Adia_inv[j]; - } - - sig_old = sig_new; - sig_new = parallel_dot( r, p, nn); - - beta = sig_new / sig_old; - vector_sum( d, 1., p, beta, d, nn ); - } - - if (i >= imax && comm->me == 0) { - char str[128]; - sprintf(str,"CG convergence failed after %d iterations " - "at " BIGINT_FORMAT " step",i,update->ntimestep); - error->warning(FLERR,str); - } - - return i; -} - - -/* ---------------------------------------------------------------------- */ - -void FixQEqGaussian::sparse_matvec( sparse_matrix *A, double *x, double *b) -{ - int i, j, itr_j; - int nn, NN, ii; - int *ilist; - - nn = list->inum; - NN = list->inum + list->gnum; - ilist = list->ilist; - - for (ii = 0; ii < nn + 1; ++ii) { //TODO: +1 ??? - i = ilist[ii]; - if (atom->mask[i] & groupbit) - b[i] = (hardness[ atom->type[i] ] + (1. / (sigma[atom->type[i]] * sqrt(M_PI)))) * x[i]; //TODO: check me - } - - for (ii = nn; ii < NN + 1; ++ii) { - i = ilist[ii]; - if (atom->mask[i] & groupbit) - b[i] = 0; - } - - for (ii = 0; ii < nn + 1; ++ii) { - i = ilist[ii]; - if (atom->mask[i] & groupbit) { - for (itr_j=A->firstnbr[i]; itr_jfirstnbr[i]+A->numnbrs[i]; itr_j++) { - j = A->jlist[itr_j]; - b[i] += A->val[itr_j] * x[j]; - b[j] += A->val[itr_j] * x[i]; - } - } - } - -} - -/* ---------------------------------------------------------------------- */ - -void FixQEqGaussian::calculate_Q() -{ - int i, k; - double u, Q_sum; - double *q = atom->q; - - int nn, ii; - int *ilist; - - nn = list->inum; - ilist = list->ilist; - - Q_sum = parallel_vector_acc( Q, nn); - - for (ii = 0; ii < nn; ++ii) { - i = ilist[ii]; - if (atom->mask[i] & groupbit) { - q[i] = Q[i]; - /* backup Q */ - for (k = nprev-1; k > 0; --k) { - Q_hist[i][k] = Q_hist[i][k-1]; - } - Q_hist[i][0] = Q[i]; - } - } - - pack_flag = 4; - comm->forward_comm_fix(this); //Dist_vector( atom->q ); -} - -/* ---------------------------------------------------------------------- */ - -int FixQEqGaussian::pack_forward_comm(int n, int *list, double *buf, - int /*pbc_flag*/, int * /*pbc*/) -{ - int m; - - //TODO: check me -> communication here - if (pack_flag == 1) - for(m = 0; m < n; m++) buf[m] = d[list[m]]; - else if (pack_flag == 2) - for(m = 0; m < n; m++) buf[m] = Q[list[m]]; - else if (pack_flag == 3) - for(m = 0; m < n; m++) buf[m] = Q[list[m]]; - else if (pack_flag == 4) - for(m = 0; m < n; m++) buf[m] = atom->q[list[m]]; - else if (pack_flag == 5) { - m = 0; - for(int i = 0; i < n; i++) { - int j = 2 * list[i]; - buf[m++] = d[j ]; - buf[m++] = d[j+1]; - } - return m; - } - return n; -} - -/* ---------------------------------------------------------------------- */ - -void FixQEqGaussian::unpack_forward_comm(int n, int first, double *buf) -{ - int i, m; - - if (pack_flag == 1) - for(m = 0, i = first; m < n; m++, i++) d[i] = buf[m]; - else if (pack_flag == 2) - for(m = 0, i = first; m < n; m++, i++) Q[i] = buf[m]; - else if (pack_flag == 3) - for(m = 0, i = first; m < n; m++, i++) Q[i] = buf[m]; - else if (pack_flag == 4) - for(m = 0, i = first; m < n; m++, i++) atom->q[i] = buf[m]; - else if (pack_flag == 5) { - int last = first + n; - m = 0; - for(i = first; i < last; i++) { - int j = 2 * i; - d[j ] = buf[m++]; - d[j+1] = buf[m++]; - } - } -} - -/* ---------------------------------------------------------------------- */ - -int FixQEqGaussian::pack_reverse_comm(int n, int first, double *buf) -{ - int i, m; - if (pack_flag == 5) { - m = 0; - int last = first + n; - for(i = first; i < last; i++) { - int indxI = 2 * i; - buf[m++] = q[indxI ]; - buf[m++] = q[indxI+1]; - } - return m; - } else { - for (m = 0, i = first; m < n; m++, i++) buf[m] = q[i]; - return n; - } -} - -/* ---------------------------------------------------------------------- */ - -void FixQEqGaussian::unpack_reverse_comm(int n, int *list, double *buf) -{ - if (pack_flag == 5) { - int m = 0; - for(int i = 0; i < n; i++) { - int indxI = 2 * list[i]; - q[indxI ] += buf[m++]; - q[indxI+1] += buf[m++]; - } - } else { - for (int m = 0; m < n; m++) q[list[m]] += buf[m]; - } -} - -/* ---------------------------------------------------------------------- - memory usage of local atom-based arrays -------------------------------------------------------------------------- */ - -double FixQEqGaussian::memory_usage() -{ - double bytes; - - bytes = atom->nmax*nprev*2 * sizeof(double); // Q_hist - bytes += atom->nmax*11 * sizeof(double); // storage - bytes += n_cap*2 * sizeof(int); // matrix... - bytes += m_cap * sizeof(int); - bytes += m_cap * sizeof(double); - - if (dual_enabled) - bytes += atom->nmax*4 * sizeof(double); // double size for q, d, r, and p - - return bytes; -} - -/* ---------------------------------------------------------------------- - allocate fictitious charge arrays -------------------------------------------------------------------------- */ - -void FixQEqGaussian::grow_arrays(int nmax) -{ - memory->grow(Q_hist,nmax,nprev,"qeq:Q_hist"); - //memory->grow(t_hist,nmax,nprev,"qeq:t_hist"); -} - -/* ---------------------------------------------------------------------- - copy values within fictitious charge arrays -------------------------------------------------------------------------- */ - -void FixQEqGaussian::copy_arrays(int i, int j, int /*delflag*/) -{ - for (int m = 0; m < nprev; m++) { - Q_hist[j][m] = Q_hist[i][m]; - } -} - -/* ---------------------------------------------------------------------- - pack values in local atom-based array for exchange with another proc -------------------------------------------------------------------------- */ - -int FixQEqGaussian::pack_exchange(int i, double *buf) -{ - for (int m = 0; m < nprev; m++) buf[m] = Q_hist[i][m]; - //for (int m = 0; m < nprev; m++) buf[nprev+m] = t_hist[i][m]; - return nprev*2; -} - -/* ---------------------------------------------------------------------- - unpack values in local atom-based array from exchange with another proc -------------------------------------------------------------------------- */ - -int FixQEqGaussian::unpack_exchange(int nlocal, double *buf) -{ - for (int m = 0; m < nprev; m++) Q_hist[nlocal][m] = buf[m]; - //for (int m = 0; m < nprev; m++) t_hist[nlocal][m] = buf[nprev+m]; - return nprev*2; -} - -/* ---------------------------------------------------------------------- */ - -double FixQEqGaussian::parallel_norm( double *v, int n) -{ - int i; - double my_sum, norm_sqr; - - int ii; - int *ilist; - - ilist = list->ilist; - - my_sum = 0.0; - norm_sqr = 0.0; - for (ii = 0; ii < n; ++ii) { - i = ilist[ii]; - if (atom->mask[i] & groupbit) - my_sum += SQR( v[i]); - } - - MPI_Allreduce( &my_sum, &norm_sqr, 1, MPI_DOUBLE, MPI_SUM, world); - - return sqrt( norm_sqr); -} - -/* ---------------------------------------------------------------------- */ - -double FixQEqGaussian::parallel_dot( double *v1, double *v2, int n) -{ - int i; - double my_dot, res; - - int ii; - int *ilist; - - ilist = list->ilist; - - my_dot = 0.0; - res = 0.0; - for (ii = 0; ii < n; ++ii) { - i = ilist[ii]; - if (atom->mask[i] & groupbit) - my_dot += v1[i] * v2[i]; - } - - MPI_Allreduce( &my_dot, &res, 1, MPI_DOUBLE, MPI_SUM, world); - - return res; -} - -/* ---------------------------------------------------------------------- */ - -double FixQEqGaussian::parallel_vector_acc( double *v, int n) -{ - int i; - double my_acc, res; - - int ii; - int *ilist; - - ilist = list->ilist; - - my_acc = 0.0; - res = 0.0; - for (ii = 0; ii < n; ++ii) { - i = ilist[ii]; - if (atom->mask[i] & groupbit) - my_acc += v[i]; - } - - MPI_Allreduce( &my_acc, &res, 1, MPI_DOUBLE, MPI_SUM, world); - - return res; -} - -/* ---------------------------------------------------------------------- */ - -void FixQEqGaussian::vector_sum( double* dest, double c, double* v, - double d, double* y, int k) -{ - int kk; - int *ilist; - - ilist = list->ilist; - - for (--k; k>=0; --k) { - kk = ilist[k]; - if (atom->mask[kk] & groupbit) - dest[kk] = c * v[kk] + d * y[kk]; - } -} - -void FixQEqGaussian::vector_add( double* dest, double c, double* v, int k) -{ - int kk; - int *ilist; - - ilist = list->ilist; - - for (--k; k>=0; --k) { - kk = ilist[k]; - if (atom->mask[kk] & groupbit) - dest[kk] += c * v[kk]; - } -} - -int FixQEqGaussian::test_dummy() -{ - return 18; -} - -void FixQEqGaussian::QEq_serial(double* chi, double* hardness, double* sigma, double* Q) -{ - //manage storage and other setup & fill matrix A - //deallocate_storage(); - allocate_storage(); - - //init_storage_serial(); - - //deallocate_matrix(); - //allocate_matrix(); - - - //exit(0); - //fill matrix A and run CG in serial - //runQEq_serial(); - -} - -void FixQEqGaussian::init_storage_serial() -{ - int NN; - - NN = list->inum + list->gnum; - - for (int i = 0; i < NN; i++) { - Adia_inv[i] = 1. / (hardness[atom->type[i]] + (1. / (sigma[atom->type[i]] * sqrt(M_PI)))); - b[i] = -chi[atom->tag[i]]; //TODO: our electronegativities are not type-dependent !!! - b_prc[i] = 0; - b_prm[i] = 0; - Q[i] = 0; - } - Adia_inv[NN] = 0.0; - b[NN] = 0.0; //TODO: Qref normally !! -} - -void FixQEqGaussian::runQEq_serial() -{ - - double t_start, t_end; - - if (update->ntimestep % nevery) return; - - n = atom->nlocal; - N = atom->nlocal + atom->nghost; - - // grow arrays if necessary - // need to be atom->nmax in length - - if (atom->nmax > nmax) reallocate_storage(); - if (n > n_cap*DANGER_ZONE || m_fill > m_cap*DANGER_ZONE) - reallocate_matrix(); - - init_matvec_serial(); - matvecs = CG_serial(b, Q); - //calculate_Q_serial(); - -} - -int FixQEqGaussian::CG_serial( double *b, double *x) -{ - int i, j, imax; - double tmp, alpha, beta, b_norm; - double sig_old, sig_new; - - int nn, jj; - int *ilist; - - nn = list->inum; - ilist = list->ilist; - - imax = 200; - - sparse_matvec( &A, x, q); - vector_sum( r , 1., b, -1., q, nn); - - for (jj = 0; jj < nn+1; ++jj) { //TODO:check +1 (LM) - j = ilist[jj]; - if (atom->mask[j] & groupbit) - d[j] = r[j] * Adia_inv[j]; //pre-condition - } - - b_norm = serial_norm( b, nn); - sig_new = serial_dot( r, d, nn); - - for (i = 1; i < imax && sqrt(sig_new) / b_norm > tolerance; ++i) { - sparse_matvec( &A, d, q ); - - tmp = serial_dot( d, q, nn); - alpha = sig_new / tmp; - - vector_add( x, alpha, d, nn ); - vector_add( r, -alpha, q, nn ); - - // pre-conditioning - for (jj = 0; jj < nn; ++jj) { - j = ilist[jj]; - if (atom->mask[j] & groupbit) - p[j] = r[j] * Adia_inv[j]; - } - - sig_old = sig_new; - sig_new = serial_dot( r, p, nn); - - beta = sig_new / sig_old; - vector_sum( d, 1., p, beta, d, nn ); - } - - if (i >= imax && comm->me == 0) { - char str[128]; - sprintf(str,"CG convergence failed after %d iterations " - "at " BIGINT_FORMAT " step",i,update->ntimestep); - error->warning(FLERR,str); - } - - return i; -} - -void FixQEqGaussian::calculate_Q_serial() -{ - int i, k; - double u, Q_sum; - double *q = atom->q; - - int nn, ii; - int *ilist; - - nn = list->inum; - ilist = list->ilist; - - Q_sum = serial_vector_acc( Q, nn); - - for (ii = 0; ii < nn; ++ii) { - i = ilist[ii]; - if (atom->mask[i] & groupbit) { - q[i] = Q[i]; - /* backup Q */ - for (k = nprev-1; k > 0; --k) { - Q_hist[i][k] = Q_hist[i][k-1]; - } - Q_hist[i][0] = Q[i]; - } - } - -} - -void FixQEqGaussian::init_matvec_serial() -{ - /* fill-in A matrix */ - compute_A(); - - int nn, ii, i; - int *ilist; - - nn = list->inum; - ilist = list->ilist; - - for (ii = 0; ii < nn; ++ii) { - i = ilist[ii]; - if (atom->mask[i] & groupbit) { - - //TODO: discuss this - /* init pre-conditioner for H and init solution vectors */ - Adia_inv[i] = 1. / (hardness[atom->type[i]] + (1. / (sigma[atom->type[i]] * sqrt(M_PI)))); - b[i] = -chi[ atom->tag[i] ]; //TODO:check this tag (it was type!) - - /* quadratic extrapolation for s & t from previous solutions */ - //t[i] = t_hist[i][2] + 3 * ( t_hist[i][0] - t_hist[i][1]); - - //TODO: discuss this - /* cubic extrapolation for q from previous solutions */ - Q[i] = 4*(Q_hist[i][0]+Q_hist[i][2])-(6*Q_hist[i][1]+Q_hist[i][3]); - } - } - // add lm here ? - Adia_inv[nn] = 0.0; - b[nn] = 0.0; -} - -double FixQEqGaussian::serial_norm( double *v, int n) -{ - int i; - double my_sum, norm_sqr; - - int ii; - int *ilist; - - ilist = list->ilist; - - my_sum = 0.0; - norm_sqr = 0.0; - for (ii = 0; ii < n; ++ii) { - i = ilist[ii]; - if (atom->mask[i] & groupbit) - my_sum += SQR( v[i]); - } - - return sqrt( norm_sqr); -} - -double FixQEqGaussian::serial_dot( double *v1, double *v2, int n) -{ - int i; - double my_dot, res; - - int ii; - int *ilist; - - ilist = list->ilist; - - my_dot = 0.0; - res = 0.0; - for (ii = 0; ii < n; ++ii) { - i = ilist[ii]; - if (atom->mask[i] & groupbit) - my_dot += v1[i] * v2[i]; - } - - return res; -} - -double FixQEqGaussian::serial_vector_acc( double *v, int n) -{ - int i; - double my_acc, res; - - int ii; - int *ilist; - - ilist = list->ilist; - - my_acc = 0.0; - res = 0.0; - for (ii = 0; ii < n; ++ii) { - i = ilist[ii]; - if (atom->mask[i] & groupbit) - my_acc += v[i]; - } - - return res; -} \ No newline at end of file diff --git a/src/interface/LAMMPS/fix_qeq_gaussian.h b/src/interface/LAMMPS/fix_qeq_gaussian.h deleted file mode 100644 index 4c10ed88d0..0000000000 --- a/src/interface/LAMMPS/fix_qeq_gaussian.h +++ /dev/null @@ -1,145 +0,0 @@ -/* -*- c++ -*- ---------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ -#ifdef FIX_CLASS - -FixStyle(qeq/gaussian,FixQEqGaussian) - -#else - -#ifndef LMP_FIX_QEQ_GAUSSIAN_H -#define LMP_FIX_QEQ_GAUSSIAN_H - -#include "fix.h" - -namespace LAMMPS_NS { - - class FixQEqGaussian : public Fix { - friend class PairNNP; - public: - FixQEqGaussian(class LAMMPS *, int, char **); - ~FixQEqGaussian(); - int setmask(); - virtual void post_constructor(); - virtual void init(); - void init_list(int,class NeighList *); - virtual void init_storage(); - void setup_pre_force(int); - virtual void pre_force(int); - - void setup_pre_force_respa(int, int); - void pre_force_respa(int, int, int); - - void min_setup_pre_force(int); - void min_pre_force(int); - - int test_dummy(); - - int matvecs; - double qeq_time; - - - protected: - int nevery,reaxflag; - int nprev; - int n, N, m_fill; - int n_cap, nmax, m_cap; - int pack_flag; - int nlevels_respa; - class NeighList *list; - - double tolerance; // tolerance for the norm of the rel residual in CG - - double *chi,*hardness,*sigma; // qeq parameters - - bigint ngroup; - - // fictitious charges - double *Q; - double **Q_hist; - - - typedef struct{ - int n, m; - int *firstnbr; - int *numnbrs; - int *jlist; - double *val; - } sparse_matrix; - - sparse_matrix A; - double *Adia_inv; - double *b; - double *b_prc, *b_prm; - - //CG storage - double *p, *q, *r, *d; - - // TODO: this is for testing/benchmarking - // a serial version of QEq - void QEq_serial(double *,double *, double *, double *); - void init_storage_serial(); - void runQEq_serial(); - void init_matvec_serial(); - int CG_serial(double*,double*); - void calculate_Q_serial(); - double serial_norm( double*, int ); - double serial_dot( double*, double*, int ); - double serial_vector_acc( double*, int ); - - // when these are virtual then we receive segmentation faults - void allocate_storage(); - void deallocate_storage(); - void reallocate_storage(); - void allocate_matrix(); - void deallocate_matrix(); - void reallocate_matrix(); - - char *pertype_option; // argument to determine how per-type info is obtained - - - virtual void init_matvec(); - void init_H(); - virtual void compute_A(); - double calculate_A(double,double,double); - virtual void calculate_Q(); - - virtual int CG(double*,double*); - //int GMRES(double*,double*); - virtual void sparse_matvec(sparse_matrix*,double*,double*); - - virtual int pack_forward_comm(int, int *, double *, int, int *); - virtual void unpack_forward_comm(int, int, double *); - virtual int pack_reverse_comm(int, int, double *); - virtual void unpack_reverse_comm(int, int *, double *); - virtual double memory_usage(); - virtual void grow_arrays(int); - virtual void copy_arrays(int, int, int); - virtual int pack_exchange(int, double *); - virtual int unpack_exchange(int, double *); - - virtual double parallel_norm( double*, int ); - virtual double parallel_dot( double*, double*, int ); - virtual double parallel_vector_acc( double*, int ); - - virtual void vector_sum(double*,double,double*,double,double*,int); - virtual void vector_add(double*, double, double*,int); - - // dual CG support - int dual_enabled; // 0: Original, separate s & t optimization; 1: dual optimization - - }; - -} - -#endif -#endif diff --git a/src/interface/LAMMPS/src/USER-NNP/fix_nnp.cpp b/src/interface/LAMMPS/src/USER-NNP/fix_nnp.cpp new file mode 100644 index 0000000000..6d2cf1d804 --- /dev/null +++ b/src/interface/LAMMPS/src/USER-NNP/fix_nnp.cpp @@ -0,0 +1,984 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "fix_nnp.h" +#include +#include +#include +#include +#include +#include "pair_nnp.h" +#include "atom.h" +#include "comm.h" +#include "domain.h" // check for periodicity +#include "neighbor.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "update.h" +#include "force.h" +#include "group.h" +#include "pair.h" +#include "memory.h" +#include "error.h" +#include "utils.h" +#include //time + +using namespace LAMMPS_NS; +using namespace FixConst; +using namespace std::chrono; + +#define EV_TO_KCAL_PER_MOL 14.4 +#define SQR(x) ((x)*(x)) +#define CUBE(x) ((x)*(x)*(x)) +#define MIN_NBRS 100 +#define SAFE_ZONE 1.2 +#define DANGER_ZONE 0.90 +#define MIN_CAP 50 + + +FixNNP::FixNNP(LAMMPS *lmp, int narg, char **arg) : + Fix(lmp, narg, arg), pertype_option(NULL) +{ + if (narg<9 || narg>10) error->all(FLERR,"Illegal fix nnp command"); + + nevery = utils::inumeric(FLERR,arg[3],false,lmp); + if (nevery <= 0) error->all(FLERR,"Illegal fix nnp command"); + + int len = strlen(arg[8]) + 1; + pertype_option = new char[len]; + strcpy(pertype_option,arg[8]); + + nnp = NULL; + nnp = (PairNNP *) force->pair_match("^nnp",0); + nnp->chi = NULL; + nnp->hardness = NULL; + nnp->sigmaSqrtPi = NULL; + nnp->gammaSqrt2 = NULL; + nnp->screening_info = NULL; + + // User-defined minimization parameters used in pair_nnp as well + // TODO: read only on proc 0 and then Bcast ? + nnp->grad_tol = utils::numeric(FLERR,arg[4],false,lmp); //tolerance for gradient check + nnp->min_tol = utils::numeric(FLERR,arg[5],false,lmp); //tolerance + nnp->step = utils::numeric(FLERR,arg[6],false,lmp); //initial nnp->step size + nnp->maxit = utils::inumeric(FLERR,arg[7],false,lmp); //maximum number of iterations + + + // TODO: check these initializations and allocations + coords = xf = yf = zf = nullptr; + xbuf = nullptr; + int natoms = atom->natoms; + int nloc = atom->nlocal; + xbufsize = 3*natoms; + memory->create(coords,3*natoms,"fix_nnp:coords"); + memory->create(xbuf,xbufsize,"fix_nnp:buf"); + xf = &coords[0*natoms]; + yf = &coords[1*natoms]; + zf = &coords[2*natoms]; + ntotal = 0; + + /* + * + * n = n_cap = 0; + N = 0; + m_fill = m_cap = 0; + pack_flag = 0; + Q = NULL; + nprev = 4; + comm_forward = comm_reverse = 1; + Q_hist = NULL; + grow_arrays(atom->nmax); + atom->add_callback(0); + for (int i = 0; i < atom->nmax; i++) + for (int j = 0; j < nprev; ++j) + Q_hist[i][j] = 0; + */ +} + +/* ---------------------------------------------------------------------- */ + +FixNNP::~FixNNP() +{ + if (copymode) return; + + delete[] pertype_option; + + // unregister callbacks to this fix from Atom class + atom->delete_callback(id,0); + + //memory->destroy(Q_hist); + memory->destroy(nnp->chi); + memory->destroy(nnp->hardness); + memory->destroy(nnp->sigmaSqrtPi); + memory->destroy(nnp->gammaSqrt2); + + memory->destroy(xbuf); + memory->destroy(coords); + memory->destroy(xf); + memory->destroy(yf); + memory->destroy(zf); +} + +void FixNNP::post_constructor() +{ + pertype_parameters(pertype_option); + +} + +int FixNNP::setmask() +{ + int mask = 0; + mask |= PRE_FORCE; + mask |= PRE_FORCE_RESPA; + mask |= MIN_PRE_FORCE; + return mask; +} + +void FixNNP::init() +{ + if (!atom->q_flag) + error->all(FLERR,"Fix nnp requires atom attribute q"); + + ngroup = group->count(igroup); + if (ngroup == 0) error->all(FLERR,"Fix nnp group has no atoms"); + + // need a half neighbor list w/ Newton off and ghost neighbors + // built whenever re-neighboring occurs + + int irequest = neighbor->request(this,instance_me); + neighbor->requests[irequest]->pair = 0; + neighbor->requests[irequest]->fix = 1; + neighbor->requests[irequest]->newton = 2; + neighbor->requests[irequest]->ghost = 1; + + isPeriodic(); + // TODO : do we really need a full NL in periodic cases ? + if (periodic) { // periodic : full neighborlist + neighbor->requests[irequest]->half = 0; + neighbor->requests[irequest]->full = 1; + nnp->ewaldPrecision = nnp->interface.getEwaldPrecision(); // read precision from n2p2 + } + +} + +void FixNNP::pertype_parameters(char *arg) +{ + if (strcmp(arg,"nnp") == 0) { + nnpflag = 1; + Pair *pair = force->pair_match("nnp",0); + if (pair == NULL) error->all(FLERR,"No pair nnp for fix nnp"); + } +} + +// Allocate QEq arrays +void FixNNP::allocate_QEq() +{ + int ne = atom->ntypes; + memory->create(nnp->chi,atom->natoms + 1,"qeq:nnp->chi"); + memory->create(nnp->hardness,ne+1,"qeq:nnp->hardness"); + memory->create(nnp->sigmaSqrtPi,ne+1,"qeq:nnp->sigmaSqrtPi"); + memory->create(nnp->gammaSqrt2,ne+1,ne+1,"qeq:nnp->gammaSqrt2"); + memory->create(nnp->screening_info,5,"qeq:screening"); + + // TODO: check, these communications are from original LAMMPS code + /*MPI_Bcast(&nnp->chi[1],nloc,MPI_DOUBLE,0,world); + MPI_Bcast(&nnp->hardness[1],nloc,MPI_DOUBLE,0,world); + MPI_Bcast(&nnp->sigma[1],nloc,MPI_DOUBLE,0,world);*/ +} + +// Deallocate QEq arrays +void FixNNP::deallocate_QEq() { + memory->destroy(nnp->chi); + memory->destroy(nnp->hardness); + memory->destroy(nnp->sigmaSqrtPi); + memory->destroy(nnp->gammaSqrt2); + memory->destroy(nnp->screening_info); +} + +void FixNNP::init_list(int /*id*/, NeighList *ptr) +{ + list = ptr; +} + +void FixNNP::setup_pre_force(int vflag) +{ + deallocate_QEq(); + allocate_QEq(); + + //TODO: is this the right place to call this ? + if(periodic) nnp->kspace_setup(); + + pre_force(vflag); +} + +void FixNNP::calculate_electronegativities() +{ + // Run first set of atomic NNs + process_first_network(); + + // Read QEq arrays from n2p2 into LAMMPS + nnp->interface.getQEqParams(nnp->chi,nnp->hardness,nnp->sigmaSqrtPi,nnp->gammaSqrt2,qRef); + + // Read screening function information from n2p2 into LAMMPS + nnp->interface.getScreeningInfo(nnp->screening_info); //TODO: read function type +} + +// Runs interface.process for electronegativities +void FixNNP::process_first_network() +{ + if(nnp->interface.getNnpType() == 4) //TODO + { + // Set number of local atoms and add index and element. + nnp->interface.setLocalAtoms(atom->nlocal,atom->tag,atom->type); + + // Transfer local neighbor list to NNP interface. + nnp->transferNeighborList(); + + // Run the first NN for electronegativities + nnp->interface.process(); + } + else{ //TODO + error->all(FLERR,"This fix style can only be used with a 4G-HDNNP."); + } +} + +void FixNNP::min_setup_pre_force(int vflag) +{ + setup_pre_force(vflag); +} + +void FixNNP::min_pre_force(int vflag) +{ + pre_force(vflag); +} + +// Main calculation routine, runs before pair->compute at each timennp->step +void FixNNP::pre_force(int /*vflag*/) { + + double *q = atom->q; + + // Calculate atomic electronegativities \Chi_i + calculate_electronegativities(); + + // Calculate the current total charge + // TODO: communication + double Qtot = 0.0; + int n = atom->nlocal; + for (int i = 0; i < n; i++) { + Qtot += q[i]; + } + qRef = Qtot; + + auto start = high_resolution_clock::now(); + // Minimize QEq energy and calculate atomic charges + calculate_QEqCharges(); + + auto stop = high_resolution_clock::now(); + auto duration = duration_cast(stop - start); + std::cout << "CalculateQeqCharges : " << duration.count() << '\n'; + + /*Qtot = 0.0; + for (int i=0; i < atom->nlocal; i++) + { + std::cout << atom->q[i] << '\n'; + Qtot += atom->q[i]; + } + std::cout << "Total charge : " << Qtot << '\n'; //TODO: remove, for debugging + */ + + /*gather_positions(); // parallelization based on dump_dcd.cpp + + if (comm->me != 0) + { + for (int i = 0; i < 12; i++) + { + std::cout << xf[i] << '\t' << yf[i] << '\t' << zf[i] << '\n'; + } + for (int i = 0; i < 36; i++) + { + //std::cout << xbuf[i] << '\n'; + } + } + + exit(0); + + + for (int i = 0; i < n; i++) { + std::cout << atom->q[i] << '\n'; + } + exit(0);*/ + + /*double t_start, t_end; + + if (update->ntimennp->step % nevery) return; + if (comm->me == 0) t_start = MPI_Wtime(); + + n = atom->nlocal; + N = atom->nlocal + atom->nghost; + + // grow arrays if necessary + // need to be atom->nmax in length + + if (atom->nmax > nmax) reallocate_storage(); + if (n > n_cap * DANGER_ZONE || m_fill > m_cap * DANGER_ZONE) + //reallocate_matrix(); + */ + /*if (comm->me == 0) { + t_end = MPI_Wtime(); + qeq_time = t_end - t_start; + }*/ +} + + +// QEq energy function, $E_{QEq}$ +// TODO: communication +double FixNNP::QEq_f(const gsl_vector *v) +{ + int i,j,jmap; + int *tag = atom->tag; + int *type = atom->type; + int nlocal = atom->nlocal; + int nall = atom->natoms; + int count = 0; + + double dx, dy, dz, rij; + double qi,qj; + double **x = atom->x; + double *q = atom->q; + + double E_qeq_loc,E_qeq; + double E_elec_loc,E_scr_loc,E_scr; + double E_real,E_recip,E_self; // for periodic examples + double iiterm,ijterm; + double sf_real,sf_im; + + + // TODO: indices & electrostatic energy + E_qeq = 0.0; + E_scr = 0.0; + nnp->E_elec = 0.0; + if (periodic) + { + //TODO: add an i-j loop, j over neighbors (realcutoff) + double sqrt2eta = (sqrt(2.0) * nnp->ewaldEta); + double c1 = 0; // counter for real-space operations + E_recip = 0.0; + E_real = 0.0; + E_self = 0.0; + for (i = 0; i < nlocal; i++) // over local atoms + { + qi = gsl_vector_get(v, i); + double qi2 = qi * qi; + // Self term + E_self += qi2 * (1 / (2.0 * nnp->sigmaSqrtPi[type[i]]) - + 1 / (sqrt(2.0 * M_PI) * nnp->ewaldEta)); + E_qeq += nnp->chi[i] * qi + 0.5 * nnp->hardness[type[i]] * qi2; + E_scr -= qi2 / (2.0 * nnp->sigmaSqrtPi[type[i]]); // self screening term + // Real Term + // TODO: we loop over the full neighbor list, this can be optimized + for (int jj = 0; jj < list->numneigh[i]; ++jj) { + j = list->firstneigh[i][jj]; + j &= NEIGHMASK; + jmap = atom->map(tag[j]); //TODO: check + qj = gsl_vector_get(v, jmap); + dx = x[i][0] - x[j][0]; + dy = x[i][1] - x[j][1]; + dz = x[i][2] - x[j][2]; + rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); + double erfcRij = (erfc(rij / sqrt2eta) - erfc(rij / nnp->gammaSqrt2[type[i]][type[jmap]])) / rij; + double real = 0.5 * qi * qj * erfcRij; + E_real += real; + if (rij <= nnp->screening_info[2]) { + E_scr += 0.5 * qi * qj * erf(rij/nnp->gammaSqrt2[type[i]][type[jmap]])*(nnp->screening_f(rij) - 1) / rij; + } + //count = count + 1; + } + } + //std::cout << "f : " << count << '\n'; + // Reciprocal Term + for (int k = 0; k < nnp->kcount; k++) // over k-space + { + sf_real = 0.0; + sf_im = 0.0; + // TODO: this loop over all atoms can be replaced by a MPIallreduce ? + for (i = 0; i < nall; i++) //TODO: discuss this additional inner loop + { + qi = gsl_vector_get(v,i); + sf_real += qi * nnp->sfexp_rl[k][i]; + sf_im += qi * nnp->sfexp_im[k][i]; + } + // TODO: sf_real->sf_real_all or MPIAllreduce for E_recip ? + E_recip += nnp->kcoeff[k] * (pow(sf_real,2) + pow(sf_im,2)); + } + nnp->E_elec = E_real + E_self + E_recip; + E_qeq += nnp->E_elec; + }else + { + // first loop over local atoms + for (i = 0; i < nlocal; i++) { + qi = gsl_vector_get(v,i); + // add i terms here + iiterm = qi * qi / (2.0 * nnp->sigmaSqrtPi[type[i]]); + E_qeq += iiterm + nnp->chi[i]*qi + 0.5*nnp->hardness[type[i]]*qi*qi; + nnp->E_elec += iiterm; + E_scr -= iiterm; + // second loop over 'all' atoms + for (j = i + 1; j < nall; j++) { + qj = gsl_vector_get(v, j); + dx = x[j][0] - x[i][0]; + dy = x[j][1] - x[i][1]; + dz = x[j][2] - x[i][2]; + rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); + ijterm = (erf(rij / nnp->gammaSqrt2[type[i]][type[j]]) / rij); + E_qeq += ijterm * qi * qj; + nnp->E_elec += ijterm; + if(rij <= nnp->screening_info[2]) { + E_scr += ijterm * (nnp->screening_f(rij) - 1); + } + } + } + } + + nnp->E_elec = nnp->E_elec + E_scr; // add screening energy + + + //MPI_Allreduce(E_qeq_loc,E_qeq,1,MPI_DOUBLE,MPI_SUM,world); + + return E_qeq; +} + +// QEq energy function - wrapper +double FixNNP::QEq_f_wrap(const gsl_vector *v, void *params) +{ + return static_cast(params)->QEq_f(v); +} + +// QEq energy gradient, $\partial E_{QEq} / \partial Q_i$ +// TODO: communication +void FixNNP::QEq_df(const gsl_vector *v, gsl_vector *dEdQ) +{ + int i,j,jmap; + int nlocal = atom->nlocal; + int nall = atom->natoms; + int *tag = atom->tag; + int *type = atom->type; + int count = 0; + + double dx, dy, dz, rij; + double qi,qj; + double **x = atom->x; + double *q = atom->q; + + double grad; + double grad_sum; + double grad_i; + double jsum,ksum; //summation over neighbors & kspace respectively + double recip_sum; + double sf_real,sf_im; + + //gsl_vector *dEdQ_loc; + //dEdQ_loc = gsl_vector_alloc(nsize); + + grad_sum = 0.0; + if (periodic) + { + double sqrt2eta = (sqrt(2.0) * nnp->ewaldEta); + for (i = 0; i < nlocal; i++) // over local atoms + { + qi = gsl_vector_get(v,i); + // Reciprocal contribution + ksum = 0.0; + for (int k = 0; k < nnp->kcount; k++) // over k-space + { + sf_real = 0.0; + sf_im = 0.0; + //TODO: this second loop should be over all, could this be saved ? + for (j = 0; j < nlocal; j++) + { + qj = gsl_vector_get(v,j); + sf_real += qj * nnp->sfexp_rl[k][j]; + sf_im += qj * nnp->sfexp_im[k][j]; + } + ksum += 2.0 * nnp->kcoeff[k] * + (sf_real * nnp->sfexp_rl[k][i] + sf_im * nnp->sfexp_im[k][i]); + } + // Real contribution - over neighbors + jsum = 0.0; + for (int jj = 0; jj < list->numneigh[i]; ++jj) { + j = list->firstneigh[i][jj]; + j &= NEIGHMASK; + jmap = atom->map(tag[j]); //TODO: check + qj = gsl_vector_get(v, jmap); + dx = x[i][0] - x[j][0]; + dy = x[i][1] - x[j][1]; + dz = x[i][2] - x[j][2]; + rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); + double erfcRij = (erfc(rij / sqrt2eta) - erfc(rij / nnp->gammaSqrt2[type[i]][type[jmap]])); + jsum += qj * erfcRij / rij; + //count = count + 1; + } + grad = jsum + ksum + nnp->chi[i] + nnp->hardness[type[i]]*qi + + qi * (1/(nnp->sigmaSqrtPi[type[i]])- 2/(nnp->ewaldEta * sqrt(2.0 * M_PI))); + grad_sum += grad; + gsl_vector_set(dEdQ,i,grad); + } + //std::cout << "df : " << count << '\n'; + }else + { + // first loop over local atoms + for (i = 0; i < nlocal; i++) { // TODO: indices + qi = gsl_vector_get(v,i); + // second loop over 'all' atoms + jsum = 0.0; + for (j = 0; j < nall; j++) { + if (j != i) { + qj = gsl_vector_get(v, j); + dx = x[j][0] - x[i][0]; + dy = x[j][1] - x[i][1]; + dz = x[j][2] - x[i][2]; + rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); + jsum += qj * erf(rij / nnp->gammaSqrt2[type[i]][type[j]]) / rij; + } + } + grad = nnp->chi[i] + nnp->hardness[type[i]]*qi + qi/(nnp->sigmaSqrtPi[type[i]]) + jsum; + grad_sum += grad; + gsl_vector_set(dEdQ,i,grad); + } + } + + // Gradient projection //TODO: communication ? + for (i = 0; i < nall; i++){ + grad_i = gsl_vector_get(dEdQ,i); + gsl_vector_set(dEdQ,i,grad_i - (grad_sum)/nall); + } + + //MPI_Allreduce(dEdQ_loc,dEdQ,atom->natoms,MPI_DOUBLE,MPI_SUM,world); +} + +// QEq energy gradient - wrapper +void FixNNP::QEq_df_wrap(const gsl_vector *v, void *params, gsl_vector *df) +{ + static_cast(params)->QEq_df(v, df); +} + +// QEq f*df, $E_{QEq} * (\partial E_{QEq} / \partial Q_i)$ +void FixNNP::QEq_fdf(const gsl_vector *v, double *f, gsl_vector *df) +{ + *f = QEq_f(v); + QEq_df(v, df); +} + +// QEq f*df - wrapper +void FixNNP::QEq_fdf_wrap(const gsl_vector *v, void *params, double *E, gsl_vector *df) +{ + static_cast(params)->QEq_fdf(v, E, df); +} + +// Main minimization routine +// TODO: communication +void FixNNP::calculate_QEqCharges() +{ + size_t iter = 0; + int status; + int i,j; + int nsize; + + double *q = atom->q; + double qsum_it; + double gradsum; + double qi; + double df,alpha; + + nsize = atom->natoms; // total number of atoms + + gsl_vector *Q; // charge vector + QEq_minimizer.n = nsize; // it should be n_all in the future + QEq_minimizer.f = &QEq_f_wrap; // function pointer f(x) + QEq_minimizer.df = &QEq_df_wrap; // function pointer df(x) + QEq_minimizer.fdf = &QEq_fdf_wrap; + QEq_minimizer.params = this; + + // Allocation : set initial guess is the current charge vector + Q = gsl_vector_alloc(nsize); + for (i = 0; i < nsize; i++) { + gsl_vector_set(Q,i,q[i]); + } + + // TODO: is bfgs2 standard ? + //T = gsl_multimin_fdfminimizer_conjugate_pr; // minimization algorithm + T = gsl_multimin_fdfminimizer_vector_bfgs2; + s = gsl_multimin_fdfminimizer_alloc(T, nsize); + gsl_multimin_fdfminimizer_set(s, &QEq_minimizer, Q, nnp->step, nnp->min_tol); // tol = 0 might be expensive ??? + do + { + iter++; + qsum_it = 0.0; + gradsum = 0.0; + //std::cout << "iteration : " << iter << '\n'; + //std::cout << "------------------------" << '\n'; + //auto start_it = high_resolution_clock::now(); + status = gsl_multimin_fdfminimizer_iterate(s); + //auto stop_it = high_resolution_clock::now(); + //auto duration_it = duration_cast(stop_it - start_it); + //std::cout << "Iteration time : " << duration_it.count() << '\n'; + + // Projection (enforcing constraints) + // TODO: could this be done more efficiently ? + for(i = 0; i < nsize; i++) { + qsum_it = qsum_it + gsl_vector_get(s->x, i); // total charge after the minimization nnp->step + } + + for(i = 0; i < nsize; i++) { + qi = gsl_vector_get(s->x,i); + gsl_vector_set(s->x,i, qi - (qsum_it-qRef)/nsize); // charge projection + } + + status = gsl_multimin_test_gradient(s->gradient, nnp->grad_tol); // check for convergence + + if (status == GSL_SUCCESS) + printf ("Minimum charge distribution is found at iteration : %d\n", iter); + + } + while (status == GSL_CONTINUE && iter < nnp->maxit); + + // Read charges into LAMMPS atom->q array before deallocating + for (i = 0; i < nsize; i++) { + q[i] = gsl_vector_get(s->x,i); + } + + // Deallocation + gsl_multimin_fdfminimizer_free(s); + gsl_vector_free(Q); +} + +// Check if the system is periodic +void FixNNP::isPeriodic() +{ + if (domain->nonperiodic == 0) periodic = true; + else periodic = false; +} + + +void FixNNP::pack_positions() +{ + int m,n; + //tagint *tag = atom->tag; + double **x = atom->x; + //int *mask = atom->mask; + int nlocal = atom->nlocal; + + m = n = 0; + + for (int i = 0; i < nlocal; i++) + { + //if (mask[i] & groupbit) { + xbuf[m++] = x[i][0]; + xbuf[m++] = x[i][1]; + xbuf[m++] = x[i][2]; + //ids[n++] = tag[i]; + //} + } +} + +void FixNNP::gather_positions() +{ + int tmp,nlines; + int size_one = 1; + int nme = atom->nlocal; //TODO this should be fixed + int me = comm->me; + int nprocs = comm->nprocs; + + MPI_Status status; + MPI_Request request; + + pack_positions(); + + // TODO: check all parameters and clean + if (me == 0) { + for (int iproc = 0; iproc < nprocs; iproc++) { + if (iproc) { + //MPI_Irecv(xbuf,maxbuf*size_one,MPI_DOUBLE,me+iproc,0,world,&request); + MPI_Irecv(xbuf,xbufsize,MPI_DOUBLE,me+iproc,0,world,&request); + MPI_Send(&tmp,0,MPI_INT,me+iproc,0,world); + MPI_Wait(&request,&status); + MPI_Get_count(&status,MPI_DOUBLE,&nlines); + nlines /= size_one; // TODO : do we need ? + } else nlines = nme; + std::cout << 165 << '\n'; + std::cout << nlines << '\n'; + // copy buf atom coords into 3 global arrays + int m = 0; + for (int i = 0; i < nlines; i++) { //TODO : check this + //std::cout << xbuf[m] << '\n'; + xf[ntotal] = xbuf[m++]; + yf[ntotal] = xbuf[m++]; + zf[ntotal] = xbuf[m++]; + ntotal++; + } + std::cout << ntotal << '\n'; + // if last chunk of atoms in this snapshot, write global arrays to file + /*if (ntotal == natoms) { + ntotal = 0; + }*/ + } + //if (flush_flag && fp) fflush(fp); + } + else { + MPI_Recv(&tmp,0,MPI_INT,me,0,world,MPI_STATUS_IGNORE); + MPI_Rsend(xbuf,xbufsize,MPI_DOUBLE,me,0,world); + } +} + + +/// Fix communication subroutines inherited from the parent Fix class +/// They are used in all fixes in LAMMPS, TODO: check, they might be helpful for us as well + +/* ---------------------------------------------------------------------- + memory usage of local atom-based arrays +------------------------------------------------------------------------- */ + +double FixNNP::memory_usage() +{ + double bytes; + + bytes = atom->nmax*2 * sizeof(double); // Q_hist + bytes += atom->nmax*11 * sizeof(double); // storage + bytes += n_cap*2 * sizeof(int); // matrix... + bytes += m_cap * sizeof(int); + bytes += m_cap * sizeof(double); + + return bytes; +} + + +int FixNNP::pack_forward_comm(int n, int *list, double *buf, + int /*pbc_flag*/, int * /*pbc*/) +{ + int m; + + if (pack_flag == 1) + for(m = 0; m < n; m++) buf[m] = d[list[m]]; + else if (pack_flag == 2) + for(m = 0; m < n; m++) buf[m] = Q[list[m]]; + else if (pack_flag == 4) + for(m = 0; m < n; m++) buf[m] = atom->q[list[m]]; + else if (pack_flag == 5) { + m = 0; + for(int i = 0; i < n; i++) { + int j = 2 * list[i]; + buf[m++] = d[j ]; + buf[m++] = d[j+1]; + } + return m; + } + return n; +} + +void FixNNP::unpack_forward_comm(int n, int first, double *buf) +{ + int i, m; + + if (pack_flag == 1) + for(m = 0, i = first; m < n; m++, i++) d[i] = buf[m]; + else if (pack_flag == 2) + for(m = 0, i = first; m < n; m++, i++) Q[i] = buf[m]; + else if (pack_flag == 4) + for(m = 0, i = first; m < n; m++, i++) atom->q[i] = buf[m]; + else if (pack_flag == 5) { + int last = first + n; + m = 0; + for(i = first; i < last; i++) { + int j = 2 * i; + d[j ] = buf[m++]; + d[j+1] = buf[m++]; + } + } +} + +int FixNNP::pack_reverse_comm(int n, int first, double *buf) +{ + int i, m; + if (pack_flag == 5) { + m = 0; + int last = first + n; + for(i = first; i < last; i++) { + int indxI = 2 * i; + buf[m++] = q[indxI ]; + buf[m++] = q[indxI+1]; + } + return m; + } else { + for (m = 0, i = first; m < n; m++, i++) buf[m] = q[i]; + return n; + } +} + +void FixNNP::unpack_reverse_comm(int n, int *list, double *buf) +{ + if (pack_flag == 5) { + int m = 0; + for(int i = 0; i < n; i++) { + int indxI = 2 * list[i]; + q[indxI ] += buf[m++]; + q[indxI+1] += buf[m++]; + } + } else { + for (int m = 0; m < n; m++) q[list[m]] += buf[m]; + } +} + +/* ---------------------------------------------------------------------- + allocate fictitious charge arrays +------------------------------------------------------------------------- */ + +void FixNNP::grow_arrays(int nmax) +{ + memory->grow(Q_hist,nmax,nprev,"qeq:Q_hist"); +} + +/* ---------------------------------------------------------------------- + copy values within fictitious charge arrays +------------------------------------------------------------------------- */ + +void FixNNP::copy_arrays(int i, int j, int /*delflag*/) +{ + for (int m = 0; m < nprev; m++) { + Q_hist[j][m] = Q_hist[i][m]; + } +} + +/* ---------------------------------------------------------------------- + pack values in local atom-based array for exchange with another proc +------------------------------------------------------------------------- */ +int FixNNP::pack_exchange(int i, double *buf) +{ + for (int m = 0; m < nprev; m++) buf[m] = Q_hist[i][m]; + return nprev; + //for (int m = 0; m < nprev; m++) buf[nprev+m] = t_hist[i][m]; + //return nprev*2; + +} + +/* ---------------------------------------------------------------------- + unpack values in local atom-based array from exchange with another proc +------------------------------------------------------------------------- */ + +int FixNNP::unpack_exchange(int nlocal, double *buf) +{ + for (int m = 0; m < nprev; m++) Q_hist[nlocal][m] = buf[m]; + return nprev; + //for (int m = 0; m < nprev; m++) t_hist[nlocal][m] = buf[nprev+m]; + //return nprev*2; +} + +double FixNNP::parallel_norm( double *v, int n) +{ + int i; + double my_sum, norm_sqr; + + int ii; + int *ilist; + + ilist = list->ilist; + + my_sum = 0.0; + norm_sqr = 0.0; + for (ii = 0; ii < n; ++ii) { + i = ilist[ii]; + if (atom->mask[i] & groupbit) + my_sum += SQR( v[i]); + } + + MPI_Allreduce( &my_sum, &norm_sqr, 1, MPI_DOUBLE, MPI_SUM, world); + + return sqrt( norm_sqr); +} + +double FixNNP::parallel_dot( double *v1, double *v2, int n) +{ + int i; + double my_dot, res; + + int ii; + int *ilist; + + ilist = list->ilist; + + my_dot = 0.0; + res = 0.0; + for (ii = 0; ii < n; ++ii) { + i = ilist[ii]; + if (atom->mask[i] & groupbit) + my_dot += v1[i] * v2[i]; + } + + MPI_Allreduce( &my_dot, &res, 1, MPI_DOUBLE, MPI_SUM, world); + + return res; +} + +double FixNNP::parallel_vector_acc( double *v, int n) +{ + int i; + double my_acc, res; + + int ii; + int *ilist; + + ilist = list->ilist; + + my_acc = 0.0; + res = 0.0; + for (ii = 0; ii < n; ++ii) { + i = ilist[ii]; + if (atom->mask[i] & groupbit) + my_acc += v[i]; + } + + MPI_Allreduce( &my_acc, &res, 1, MPI_DOUBLE, MPI_SUM, world); + + return res; +} + +void FixNNP::vector_sum( double* dest, double c, double* v, + double d, double* y, int k) +{ + int kk; + int *ilist; + + ilist = list->ilist; + + for (--k; k>=0; --k) { + kk = ilist[k]; + if (atom->mask[kk] & groupbit) + dest[kk] = c * v[kk] + d * y[kk]; + } +} +void FixNNP::vector_add( double* dest, double c, double* v, int k) +{ + int kk; + int *ilist; + + ilist = list->ilist; + + for (--k; k>=0; --k) { + kk = ilist[k]; + if (atom->mask[kk] & groupbit) + dest[kk] += c * v[kk]; + } +} + + + + + diff --git a/src/interface/LAMMPS/src/USER-NNP/fix_nnp.h b/src/interface/LAMMPS/src/USER-NNP/fix_nnp.h new file mode 100644 index 0000000000..001884bdef --- /dev/null +++ b/src/interface/LAMMPS/src/USER-NNP/fix_nnp.h @@ -0,0 +1,122 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ +#ifdef FIX_CLASS + +FixStyle(nnp,FixNNP) + +#else + +#ifndef LMP_FIX_NNP_H +#define LMP_FIX_NNP_H + +#include +#include "fix.h" +#include "InterfaceLammps.h" + + +namespace LAMMPS_NS { + + class FixNNP : public Fix { + friend class PairNNP; + public: + FixNNP(class LAMMPS *, int, char **); + ~FixNNP(); + + int setmask(); + virtual void post_constructor(); + virtual void init(); + void init_list(int,class NeighList *); + void setup_pre_force(int); + virtual void pre_force(int); + + //void setup_pre_force_respa(int, int); + //void pre_force_respa(int, int, int); + + void min_setup_pre_force(int); + void min_pre_force(int); + + int matvecs; + double qeq_time; + + protected: + + class PairNNP *nnp; // interface to NNP pair_style + class NeighList *list; + char *pertype_option; + + bool periodic; // true if periodic + double qRef; // total reference charge of the system + double *Q; + + virtual void pertype_parameters(char*); + void isPeriodic(); // true if periodic + void calculate_electronegativities(); + void process_first_network(); // run first NN and calculate atomic electronegativities + void allocate_QEq(); // allocate QEq arrays + void deallocate_QEq(); // deallocate QEq arrays + void map_localids(); + + /// QEq energy minimization via gsl + gsl_multimin_function_fdf QEq_minimizer; // find a better name + const gsl_multimin_fdfminimizer_type *T; + gsl_multimin_fdfminimizer *s; + double QEq_f(const gsl_vector*); // f : QEq energy as a function of atomic charges + void QEq_df(const gsl_vector*, gsl_vector*); // df : Gradient of QEq energy with respect to atomic charges + void QEq_fdf(const gsl_vector*, double*, gsl_vector*); // fdf + static double QEq_f_wrap(const gsl_vector*, void*); // wrapper function of f + static void QEq_df_wrap(const gsl_vector*, void*, gsl_vector*); // wrapper function of df + static void QEq_fdf_wrap(const gsl_vector*, void*, double*, gsl_vector*); // wrapper function of fdf + void calculate_QEqCharges(); // QEq minimizer + + /// Global storage + double *coords,*xf,*yf,*zf; // global arrays for atom positions + double *xbuf; // memory for atom positions + int ntotal; + int xbufsize; + + void pack_positions(); // pack atom->x into xbuf + void gather_positions(); + + + /// Matrix Approach (DEPRECATED and to be deleted) + int nevery,nnpflag; + int n, N, m_fill; + int n_cap, m_cap; + int pack_flag; + bigint ngroup; + int nprev; + double **Q_hist; + double *p, *q, *r, *d; + virtual int pack_forward_comm(int, int *, double *, int, int *); + virtual void unpack_forward_comm(int, int, double *); + virtual int pack_reverse_comm(int, int, double *); + virtual void unpack_reverse_comm(int, int *, double *); + virtual double memory_usage(); + virtual void grow_arrays(int); + virtual void copy_arrays(int, int, int); + virtual int pack_exchange(int, double *); + virtual int unpack_exchange(int, double *); + + virtual double parallel_norm( double*, int ); + virtual double parallel_dot( double*, double*, int ); + virtual double parallel_vector_acc( double*, int ); + + virtual void vector_sum(double*,double,double*,double,double*,int); + virtual void vector_add(double*, double, double*,int); + + }; + +} + +#endif +#endif diff --git a/src/interface/LAMMPS/src/USER-NNP/pair_nnp.cpp b/src/interface/LAMMPS/src/USER-NNP/pair_nnp.cpp index 51ce4ca642..8c4e2fafd9 100644 --- a/src/interface/LAMMPS/src/USER-NNP/pair_nnp.cpp +++ b/src/interface/LAMMPS/src/USER-NNP/pair_nnp.cpp @@ -5,24 +5,40 @@ // file, You can obtain one at http://mozilla.org/MPL/2.0/. #include +#include +#include #include +#include //exit(0); #include "pair_nnp.h" #include "atom.h" #include "comm.h" +#include "force.h" #include "neighbor.h" #include "neigh_list.h" #include "neigh_request.h" #include "memory.h" #include "error.h" #include "update.h" -#include "utils.h" +#include "domain.h" // for the periodicity check +#include "fix_nnp.h" +#include //time + + +#define SQR(x) ((x)*(x)) +#define MIN_NBRS 100 +#define MIN_CAP 50 +#define DANGER_ZONE 0.90 +#define SAFE_ZONE 1.2 + using namespace LAMMPS_NS; +using namespace std::chrono; /* ---------------------------------------------------------------------- */ PairNNP::PairNNP(LAMMPS *lmp) : Pair(lmp) { + } /* ---------------------------------------------------------------------- @@ -31,63 +47,77 @@ PairNNP::PairNNP(LAMMPS *lmp) : Pair(lmp) PairNNP::~PairNNP() { - if (interface.getNnpType() == 4) + if (periodic) { - memory->destroy(chi); - memory->destroy(hardness); - memory->destroy(gammaij); + deallocate_kspace(); } } -/* ---------------------------------------------------------------------- */ - void PairNNP::compute(int eflag, int vflag) { if(eflag || vflag) ev_setup(eflag,vflag); else evflag = vflag_fdotr = eflag_global = eflag_atom = 0; - // Set number of local atoms and add index and element. - interface.setLocalAtoms(atom->nlocal,atom->tag,atom->type); + if (interface.getNnpType() == 2) //2G-HDNNPs // TODO: replace integers with types + { + // Set number of local atoms and add index and element. + interface.setLocalAtoms(atom->nlocal,atom->tag,atom->type); - // Transfer local neighbor list to NNP interface. - transferNeighborList(); + // Transfer local neighbor list to NNP interface. + transferNeighborList(); - if (interface.getNnpType() == 2) //2G-HDNNPs - { // Compute symmetry functions, atomic neural networks and add up energy. interface.process(); + + // Do all stuff related to extrapolation warnings. + if(showew == true || showewsum > 0 || maxew >= 0) { + handleExtrapolationWarnings(); + } + + // get short-range forces of local and ghost atoms. + interface.getForces(atom->f); + }else if (interface.getNnpType() == 4) //4G-HDNNPs { - // First call for electronegativity NN + + //auto start = high_resolution_clock::now(); + transferCharges(); + + // Run second set of NNs for the short range contributions interface.process(); - error->all(FLERR,"sikişşş"); + // Get short-range forces of local and ghost atoms. + interface.getForces(atom->f); - // Transfer required information to be used in Qeq - interface.getQeqArrays(chi,hardness,gammaij); + // Calculate dEelecdQ and add pEelecpr contribution to the total force vector + calculateElecDerivatives(dEdQ,atom->f); // TODO: calculate fElec separately ? + // Read dEdG array from n2p2 + interface.getdEdQ(dEdQ); + // Calculate lambda vector that is necessary for optimized force calculation + calculateForceLambda(); // TODO: calculate lambdaElec separately ? - // TODO: Charge equilibration to get Q and dQdr + // Add electrostatic contributions and calculate final force vector + calculateElecForce(atom->f); - // TODO: add a routine to transfer Q and dQdr to n2p2 - transferCharges(); + //auto stop = high_resolution_clock::now(); + //auto duration = duration_cast(stop - start); + //std::cout << duration.count() << '\n'; - // Second call for short range energy - interface.process(); - } + //std::cout << "kmax : " << kcount << '\n'; + //std::cout << "Ewald Pre : " << ewaldPrecision << '\n'; - // Do all stuff related to extrapolation warnings. - if(showew == true || showewsum > 0 || maxew >= 0) { - handleExtrapolationWarnings(); - } + // Do all stuff related to extrapolation warnings. + if(showew == true || showewsum > 0 || maxew >= 0) { + handleExtrapolationWarnings(); + } - // Calculate forces of local and ghost atoms. - interface.getForces(atom->f); + } // Add energy contribution to total energy. if (eflag_global) - ev_tally(0,0,atom->nlocal,1,interface.getEnergy(),0.0,0.0,0.0,0.0,0.0); + ev_tally(0,0,atom->nlocal,1,interface.getEnergy(),E_elec,0.0,0.0,0.0,0.0); //TODO: check if Eelec is added // Add atomic energy if requested (CAUTION: no physical meaning!). if (eflag_atom) @@ -204,6 +234,7 @@ void PairNNP::coeff(int narg, char **arg) if (narg != 3) error->all(FLERR,"Incorrect args for pair coefficients"); int ilo,ihi,jlo,jhi; + utils::bounds(FLERR,arg[0],1,atom->ntypes,ilo,ihi,error); utils::bounds(FLERR,arg[1],1,atom->ntypes,jlo,jhi,error); @@ -243,6 +274,7 @@ void PairNNP::init_style() interface.log.registerCFilePointer(&(lmp->logfile)); } + ///TODO: add nnpType // Initialize interface on all processors. interface.initialize(directory, emap, @@ -260,6 +292,30 @@ void PairNNP::init_style() // maximum symmetry function cutoff radius. if (maxCutoffRadius < interface.getMaxCutoffRadius()) error->all(FLERR,"Inconsistent cutoff radius"); + + if (interface.getNnpType() == 4) + { + isPeriodic(); + // TODO: add cutoff update + if (periodic) + { + //maxCutoffRadius = fmax(maxCutoffRadius, screening_info[2]); + //maxCutoffRadius = getOverallCutoffRadius(maxCutoffRadius); + }else + { + //maxCutoffRadius = fmax(maxCutoffRadius, screening_info[2]); + } + } + +} + +/* ---------------------------------------------------------------------- + init neighbor list(TODO: check this) +------------------------------------------------------------------------- */ + +void PairNNP::init_list(int /*id*/, NeighList *ptr) +{ + list = ptr; } /* ---------------------------------------------------------------------- @@ -316,6 +372,7 @@ void PairNNP::allocate() { allocated = 1; int n = atom->ntypes; + int natoms = atom->natoms; // TODO : should this be nlocal ? memory->create(setflag,n+1,n+1,"pair:setflag"); for (int i = 1; i <= n; i++) @@ -324,21 +381,34 @@ void PairNNP::allocate() memory->create(cutsq,n+1,n+1,"pair:cutsq"); - // TODO: check this later - // memory allocation for 4G-HDNNPs - if (interface.getNnpType() == 4) + // TODO: add an if an initialize only for 4G + // Allocate and initialize 4g-related arrays + dEdQ = NULL; + forceLambda = NULL; + memory->create(dEdQ,natoms+1,"pair:dEdQ"); + memory->create(forceLambda,natoms+1,"pair:forceLambda"); + memory->create(dChidxyz,natoms+1,3,"pair:dChidxyz"); + for (int i = 0; i < natoms+1; i++) // TODO: do we need these initializations ? { - int nloc = atom->nlocal; - int nall = atom->nghost + atom->nlocal; - memory->create(chi,nall,"qeq_gaussian:chi"); - memory->create(hardness,nall,"qeq_gaussian:hardness"); - memory->create(gammaij,nall,"qeq_gaussian:gammaij"); + forceLambda[i] = 0.0; + dEdQ[i] = 0.0; + } + // Allocate and initialize k-space related arrays if periodic + //if (periodic) + { + allocate_kspace(); + kmax = 0; + kmax_created = 0; + kxvecs = kyvecs = kzvecs = nullptr; + kcoeff = nullptr; + //sfacrl = sfacim = sfacrl_all = sfacim_all = nullptr; // these are from LAMMPS, might be needed + cs = sn = nullptr; + kcount = 0; } -} -void PairNNP::transferCharges() -{} +} +// TODO: check, j became jmap void PairNNP::transferNeighborList() { // Transfer neighbor list to NNP. @@ -348,12 +418,13 @@ void PairNNP::transferNeighborList() for (int jj = 0; jj < list->numneigh[i]; ++jj) { int j = list->firstneigh[i][jj]; j &= NEIGHMASK; + int jmap = atom->map(atom->tag[j]); double dx = atom->x[i][0] - atom->x[j][0]; double dy = atom->x[i][1] - atom->x[j][1]; double dz = atom->x[i][2] - atom->x[j][2]; double d2 = dx * dx + dy * dy + dz * dz; if (d2 <= rc2) { - interface.addNeighbor(i,j,atom->tag[j],atom->type[j],dx,dy,dz,d2); + interface.addNeighbor(i,jmap,atom->tag[j],atom->type[j],dx,dy,dz,d2); } } } @@ -449,3 +520,1078 @@ void PairNNP::handleExtrapolationWarnings() // Reset internal extrapolation warnings counters. interface.clearExtrapolationWarnings(); } + +// Write atomic charges into n2p2 +void PairNNP::transferCharges() +{ + for (int i = 0; i < atom->nlocal; ++i) { + interface.addCharge(i,atom->q[i]); + } +} + +// forceLambda function +double PairNNP::forceLambda_f(const gsl_vector *v) +{ + int i,j,jmap; + int *type = atom->type; + int nlocal = atom->nlocal; + int *tag = atom->tag; + int nall = atom->natoms; + + double **x = atom->x; + double dx, dy, dz, rij; + double lambda_i,lambda_j; + double E_lambda; + double iiterm,ijterm; + double sf_real,sf_im; + + E_lambda = 0.0; + if (periodic) + { + double sqrt2eta = (sqrt(2.0) * ewaldEta); + double E_recip = 0.0; + double E_real = 0.0; + double E_self = 0.0; + for (i = 0; i < nlocal; i++) // over local atoms + { + lambda_i = gsl_vector_get(v, i); + double lambda_i2 = lambda_i * lambda_i; + + // Self term + E_self += lambda_i2 * (1 / (2.0 * sigmaSqrtPi[type[i]]) - 1 / (sqrt(2.0 * M_PI) * ewaldEta)); + E_lambda += dEdQ[i] * lambda_i + 0.5 * hardness[type[i]] * lambda_i2; + // Real Term + // TODO: we loop over the full neighbor list, this can be optimized + for (int jj = 0; jj < list->numneigh[i]; ++jj) { + j = list->firstneigh[i][jj]; + j &= NEIGHMASK; + jmap = atom->map(tag[j]); //TODO: check, required for the function minimization ? + lambda_j = gsl_vector_get(v, jmap); + dx = x[i][0] - x[j][0]; + dy = x[i][1] - x[j][1]; + dz = x[i][2] - x[j][2]; + rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); + double erfcRij = (erfc(rij / sqrt2eta) - erfc(rij / gammaSqrt2[type[i]][type[jmap]])) / rij; + double real = 0.5 * lambda_i * lambda_j * erfcRij; + E_real += real; + } + } + // Reciprocal Term + for (int k = 0; k < kcount; k++) // over k-space + { + sf_real = 0.0; + sf_im = 0.0; + for (i = 0; i < nlocal; i++) //TODO: discuss this additional inner loop + { + lambda_i = gsl_vector_get(v,i); + sf_real += lambda_i * sfexp_rl[k][i]; + sf_im += lambda_i * sfexp_im[k][i]; + } + E_recip += kcoeff[k] * (pow(sf_real,2) + pow(sf_im,2)); + } + E_lambda += E_real + E_self + E_recip; + }else + { + // first loop over local atoms + for (i = 0; i < nlocal; i++) { + lambda_i = gsl_vector_get(v,i); + // add i terms here + iiterm = lambda_i * lambda_i / (2.0 * sigmaSqrtPi[type[i]]); + E_lambda += iiterm + dEdQ[i]*lambda_i + 0.5*hardness[type[i]]*lambda_i*lambda_i; + // second loop over 'all' atoms + for (j = i + 1; j < nall; j++) { + lambda_j = gsl_vector_get(v, j); + dx = x[j][0] - x[i][0]; + dy = x[j][1] - x[i][1]; + dz = x[j][2] - x[i][2]; + rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); + ijterm = lambda_i * lambda_j * (erf(rij / gammaSqrt2[type[i]][type[j]]) / rij); + E_lambda += ijterm; + } + } + } + + return E_lambda; +} + +// forceLambda function - wrapper +double PairNNP::forceLambda_f_wrap(const gsl_vector *v, void *params) +{ + return static_cast(params)->forceLambda_f(v); +} + +// forceLambda gradient +void PairNNP::forceLambda_df(const gsl_vector *v, gsl_vector *dEdLambda) +{ + int i,j,jmap; + int nlocal = atom->nlocal; + int nall = atom->natoms; + int *tag = atom->tag; + int *type = atom->type; + + double dx, dy, dz, rij; + double lambda_i,lambda_j; + double **x = atom->x; + + double val; + double grad; + double grad_sum,grad_i; + double local_sum; + double sf_real,sf_im; + + grad_sum = 0.0; + if (periodic) + { + double sqrt2eta = (sqrt(2.0) * ewaldEta); + for (i = 0; i < nlocal; i++) // over local atoms + { + lambda_i = gsl_vector_get(v,i); + // Reciprocal contribution + double ksum = 0.0; + for (int k = 0; k < kcount; k++) // over k-space + { + sf_real = 0.0; + sf_im = 0.0; + //TODO: this second loop should be over all, could this be saved ? + for (j = 0; j < nlocal; j++) + { + lambda_j = gsl_vector_get(v,j); + sf_real += lambda_j * sfexp_rl[k][j]; + sf_im += lambda_j * sfexp_im[k][j]; + } + ksum += 2.0 * kcoeff[k] * (sf_real * sfexp_rl[k][i] + sf_im * sfexp_im[k][i]); + } + // Real contribution - over neighbors + double jsum = 0.0; + for (int jj = 0; jj < list->numneigh[i]; ++jj) { + j = list->firstneigh[i][jj]; + j &= NEIGHMASK; + jmap = atom->map(tag[j]); + lambda_j = gsl_vector_get(v, jmap); + dx = x[i][0] - x[j][0]; + dy = x[i][1] - x[j][1]; + dz = x[i][2] - x[j][2]; + rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); + double erfcRij = (erfc(rij / sqrt2eta) - erfc(rij / gammaSqrt2[type[i]][type[jmap]])); + jsum += lambda_j * erfcRij / rij; + } + grad = jsum + ksum + dEdQ[i] + hardness[type[i]]*lambda_i + + lambda_i * (1/(sigmaSqrtPi[type[i]])- 2/(ewaldEta * sqrt(2.0 * M_PI))); + grad_sum += grad; + gsl_vector_set(dEdLambda,i,grad); + } + }else + { + // first loop over local atoms + for (i = 0; i < nlocal; i++) { // TODO: indices + lambda_i = gsl_vector_get(v,i); + local_sum = 0.0; + // second loop over 'all' atoms + for (j = 0; j < nall; j++) { + if (j != i) { + lambda_j = gsl_vector_get(v, j); + dx = x[j][0] - x[i][0]; + dy = x[j][1] - x[i][1]; + dz = x[j][2] - x[i][2]; + rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); + local_sum += lambda_j * erf(rij / gammaSqrt2[type[i]][type[j]]) / rij; + } + } + val = dEdQ[i] + hardness[type[i]]*lambda_i + + lambda_i/(sigmaSqrtPi[type[i]]) + local_sum; + grad_sum = grad_sum + val; + gsl_vector_set(dEdLambda,i,val); + } + } + + // Gradient projection //TODO: communication ? + for (i = 0; i < nall; i++){ + grad_i = gsl_vector_get(dEdLambda,i); + gsl_vector_set(dEdLambda,i,grad_i - (grad_sum)/nall); + } + +} + +// forceLambda gradient - wrapper +void PairNNP::forceLambda_df_wrap(const gsl_vector *v, void *params, gsl_vector *df) +{ + static_cast(params)->forceLambda_df(v, df); +} + +// forceLambda f*df +void PairNNP::forceLambda_fdf(const gsl_vector *v, double *f, gsl_vector *df) +{ + *f = forceLambda_f(v); + forceLambda_df(v, df); +} + +// forceLambda f*df - wrapper +void PairNNP::forceLambda_fdf_wrap(const gsl_vector *v, void *params, double *f, gsl_vector *df) +{ + static_cast(params)->forceLambda_fdf(v, f, df); +} + +// Calculate forcelambda vector $\lambda_i$ that is required for optimized force calculation +void PairNNP::calculateForceLambda() +{ + size_t iter = 0; + int i,j; + int nsize,status; + + double psum_it; + double gradsum; + double lambda_i; + + nsize = atom->natoms; + gsl_vector *x; // charge vector in our case + + forceLambda_minimizer.n = nsize; + forceLambda_minimizer.f = &forceLambda_f_wrap; + forceLambda_minimizer.df = &forceLambda_df_wrap; + forceLambda_minimizer.fdf = &forceLambda_fdf_wrap; + forceLambda_minimizer.params = this; + + // TODO : check + x = gsl_vector_alloc(nsize); + for (i = 0; i < nsize; i++) { + gsl_vector_set(x,i,forceLambda[i]); + } + + //T = gsl_multimin_fdfminimizer_conjugate_fr; + T = gsl_multimin_fdfminimizer_vector_bfgs2; + s = gsl_multimin_fdfminimizer_alloc(T, nsize); + + gsl_multimin_fdfminimizer_set(s, &forceLambda_minimizer, x, step, min_tol); // tol = 0 might be expensive ??? + do + { + iter++; + psum_it = 0.0; + status = gsl_multimin_fdfminimizer_iterate(s); + + // Projection + for(i = 0; i < nsize; i++) { + psum_it = psum_it + gsl_vector_get(s->x, i); + } + for(i = 0; i < nsize; i++) { + lambda_i = gsl_vector_get(s->x,i); + gsl_vector_set(s->x,i, lambda_i - psum_it/nsize); // projection + } + + status = gsl_multimin_test_gradient(s->gradient, grad_tol); + + if (status == GSL_SUCCESS) + printf ("Minimum forceLambda is found at iteration: %d\n",iter); + + } + while (status == GSL_CONTINUE && iter < maxit); + + // read charges before deallocating x - be careful with indices ! + for (i = 0; i < nsize; i++) { + forceLambda[i] = gsl_vector_get(s->x,i); + } + gsl_multimin_fdfminimizer_free(s); + gsl_vector_free(x); +} + +// Calculate $dEelec/dQ_i$ and add $\partial Eelec/\partial Q_i$ contribution to the total force vector +void PairNNP::calculateElecDerivatives(double *dEelecdQ, double **f) +{ + int i,j,jmap; + int nlocal = atom->nlocal; + int nall = atom->natoms; + int *tag = atom->tag; + int *type = atom->type; + + double **x = atom->x; + double *q = atom->q; + double qi,qj; + double dx,dy,dz; + double rij,rij2,erfrij; + double gams2; + double sij,tij; + double fsrij,dfsrij; // corrections due to screening + + // TODO: parallelization + for (i = 0; i < nlocal; i++) + { + qi = q[i]; + if (periodic) + { + double sqrt2eta = (sqrt(2.0) * ewaldEta); + double ksum = 0.0; + //TODO: do we need this loop? + for (j = 0; j < nall; j++) + { + double Aij = 0.0; + qj = q[j]; + if (i != j) + { + dx = x[i][0] - x[j][0]; + dy = x[i][1] - x[j][1]; + dz = x[i][2] - x[j][2]; + // Reciprocal part + for (int k = 0; k < kcount; k++) { + double kdr = dx*kxvecs[k]*unitk[0] + dy*kyvecs[k]*unitk[1] + + dz*kzvecs[k]*unitk[2]; + Aij += 2.0 * kcoeff[k] * cos(kdr); + } + dEelecdQ[i] += qj * Aij; + } + } + // Kspace term // TODO: could this be done in above loop ? + for (int k = 0; k < kcount; k++) + { + ksum += 2 * kcoeff[k]; + } + dEelecdQ[i] += qi * (ksum - 2 / (sqrt2eta * sqrt(M_PI))); + // Real term over neighbors + for (int jj = 0; jj < list->numneigh[i]; ++jj) { + j = list->firstneigh[i][jj]; + j &= NEIGHMASK; + jmap = atom->map(tag[j]); + qj = q[jmap]; + dx = x[i][0] - x[j][0]; + dy = x[i][1] - x[j][1]; + dz = x[i][2] - x[j][2]; + rij2 = SQR(dx) + SQR(dy) + SQR(dz); + rij = sqrt(rij2); + + //if (rij >= screening_info[2]) break; // TODO: check + + gams2 = gammaSqrt2[type[i]][type[jmap]]; + erfrij = erf(rij / gams2); + fsrij = screening_f(rij); + dfsrij = screening_df(rij); + + sij = erfrij * (fsrij - 1) / rij; + tij = (2 / (sqrt(M_PI)*gams2) * exp(- pow(rij / gams2,2)) * + (fsrij - 1) + erfrij*dfsrij - erfrij*(fsrij-1)/rij) / rij2; + double Aij = (erfc(rij / sqrt2eta) - erfc(rij / gams2)) / rij; + + dEelecdQ[i] += qj * (sij + Aij); + /*pEelecpr[i][0] += qi * qj * dx * tij; + pEelecpr[i][1] += qi * qj * dy * tij; + pEelecpr[i][2] += qi * qj * dz * tij;*/ + f[i][0] -= qi * qj * dx * tij; + f[i][1] -= qi * qj * dy * tij; + f[i][2] -= qi * qj * dz * tij; + } + }else + { + for (j = 0; j < nall; j++) + { + if (i != j) + { + dx = x[i][0] - x[j][0]; + dy = x[i][1] - x[j][1]; + dz = x[i][2] - x[j][2]; + qj = q[j]; + rij2 = SQR(dx) + SQR(dy) + SQR(dz); + rij = sqrt(rij2); + gams2 = gammaSqrt2[type[i]][type[j]]; + + erfrij = erf(rij / gams2); + fsrij = screening_f(rij); + dfsrij = screening_df(rij); + + sij = erfrij * (fsrij - 1) / rij; + tij = (2 / (sqrt(M_PI)*gams2) * exp(- pow(rij / gams2,2)) * + (fsrij - 1) + erfrij*dfsrij - erfrij*(fsrij-1)/rij) / rij2; + + dEelecdQ[i] += qj * ((erfrij/rij) + sij); + f[i][0] -= qi * qj * dx * tij; + f[i][1] -= qi * qj * dy * tij; + f[i][2] -= qi * qj * dz * tij; + } + } + } + } +} + +// Calculate electrostatic forces and add to atomic force vectors +void PairNNP::calculateElecForce(double **f) +{ + + int i,j,k; + int nlocal = atom->nlocal; + int nall = atom->natoms; + int *tag = atom->tag; + int *type = atom->type; + + double rij; + double qi,qj,qk; + double *q = atom->q; + double **x = atom->x; + double delr,gams2; + double dx,dy,dz; + + // TODO:parallelization + for (i = 0; i < nlocal; i++) { + qi = q[i]; + int ne = 0; + reinitialize_dChidxyz(); + interface.getdChidxyz(i, dChidxyz); + if (periodic) { + double sqrt2eta = (sqrt(2.0) * ewaldEta); + for (j = 0; j < nall; j++) { + double jt0 = 0; + double jt1 = 0; + double jt2 = 0; + qj = q[j]; + if (i == j) { + /// Reciprocal Contribution + for (k = 0; k < nall; k++) { + if (k != i) { + qk = q[k]; + dx = x[i][0] - x[k][0]; + dy = x[i][1] - x[k][1]; + dz = x[i][2] - x[k][2]; + double ksx = 0; + double ksy = 0; + double ksz = 0; + for (int kk = 0; kk < kcount; kk++) { + double kx = kxvecs[kk] * unitk[0]; + double ky = kyvecs[kk] * unitk[1]; + double kz = kzvecs[kk] * unitk[2]; + double kdr = dx * kx + dy * ky + dz * kz; + ksx -= 2.0 * kcoeff[kk] * sin(kdr) * kx; + ksy -= 2.0 * kcoeff[kk] * sin(kdr) * ky; + ksz -= 2.0 * kcoeff[kk] * sin(kdr) * kz; + } + jt0 += ksx * qk; + jt1 += ksy * qk; + jt2 += ksz * qk; + } + } + /// Real contribution + for (int jj = 0; jj < list->numneigh[i]; ++jj) { + k = list->firstneigh[i][jj]; // use k here as j was used above + k &= NEIGHMASK; + int jmap = atom->map(tag[k]); // local index of a global neighbor + qk = q[jmap]; // neighbor charge + dx = x[i][0] - x[k][0]; + dy = x[i][1] - x[k][1]; + dz = x[i][2] - x[k][2]; + double rij2 = SQR(dx) + SQR(dy) + SQR(dz); + rij = sqrt(rij2); + gams2 = gammaSqrt2[type[i]][type[jmap]]; + delr = (2 / sqrt(M_PI) * (-exp(-pow(rij / sqrt2eta, 2)) + / sqrt2eta + exp(-pow(rij / gams2, 2)) / gams2) + - 1 / rij * (erfc(rij / sqrt2eta) - erfc(rij / gams2))) / rij2; + jt0 += dx * delr * qk; + jt1 += dy * delr * qk; + jt2 += dz * delr * qk; + } + + } else { + /// Reciprocal Contribution + dx = x[i][0] - x[j][0]; + dy = x[i][1] - x[j][1]; + dz = x[i][2] - x[j][2]; + double ksx = 0; + double ksy = 0; + double ksz = 0; + for (int kk = 0; kk < kcount; kk++) { + double kx = kxvecs[kk] * unitk[0]; + double ky = kyvecs[kk] * unitk[1]; + double kz = kzvecs[kk] * unitk[2]; + double kdr = dx * kx + dy * ky + dz * kz; + ksx -= 2.0 * kcoeff[kk] * sin(kdr) * kx; + ksy -= 2.0 * kcoeff[kk] * sin(kdr) * ky; + ksz -= 2.0 * kcoeff[kk] * sin(kdr) * kz; + } + jt0 += ksx * qi; + jt1 += ksy * qi; + jt2 += ksz * qi; + /// Real Contribution + for (int jj = 0; jj < list->numneigh[j]; ++jj) { + k = list->firstneigh[j][jj]; // use k here as j was used above + k &= NEIGHMASK; + int jmap = atom->map(tag[k]); // local index of a global neighbor + if (jmap == i) { + //qk = q[jmap]; // neighbor charge + dx = x[k][0] - x[j][0]; + dy = x[k][1] - x[j][1]; + dz = x[k][2] - x[j][2]; + double rij2 = SQR(dx) + SQR(dy) + SQR(dz); + rij = sqrt(rij2); + if (rij >= real_cut) break; + gams2 = gammaSqrt2[type[i]][type[j]]; + delr = (2 / sqrt(M_PI) * (-exp(-pow(rij / sqrt2eta, 2)) + / sqrt2eta + exp(-pow(rij / gams2, 2)) / gams2) + - 1 / rij * (erfc(rij / sqrt2eta) - erfc(rij / gams2))) / rij2; + jt0 += dx * delr * qi; + jt1 += dy * delr * qi; + jt2 += dz * delr * qi; + } + } + } + //pEelecpr[i][0] += 0.5 * qj * jt0; + //pEelecpr[i][1] += 0.5 * qj * jt1; + //pEelecpr[i][2] += 0.5 * qj * jt2; + f[i][0] -= (forceLambda[j] * (jt0 + dChidxyz[j][0]) + 0.5 * qj * jt0); + f[i][1] -= (forceLambda[j] * (jt1 + dChidxyz[j][1]) + 0.5 * qj * jt1); + f[i][2] -= (forceLambda[j] * (jt2 + dChidxyz[j][2]) + 0.5 * qj * jt2); + } + } else { + // Over all atoms in the system + for (j = 0; j < nall; j++) { + double jt0 = 0; + double jt1 = 0; + double jt2 = 0; + qj = q[j]; + if (i == j) { + // We have to loop over all atoms once again to calculate dAdrQ terms + for (k = 0; k < nall; k++) { + if (k != i) { + qk = q[k]; + dx = x[i][0] - x[k][0]; + dy = x[i][1] - x[k][1]; + dz = x[i][2] - x[k][2]; + double rij2 = SQR(dx) + SQR(dy) + SQR(dz); + rij = sqrt(rij2); + + gams2 = gammaSqrt2[type[i]][type[k]]; + delr = (2 / (sqrt(M_PI) * gams2) * exp(-pow(rij / gams2, 2)) - erf(rij / gams2) / rij); + + jt0 += (dx / rij2) * delr * qk; + jt1 += (dy / rij2) * delr * qk; + jt2 += (dz / rij2) * delr * qk; + } + } + } else { + dx = x[i][0] - x[j][0]; + dy = x[i][1] - x[j][1]; + dz = x[i][2] - x[j][2]; + double rij2 = SQR(dx) + SQR(dy) + SQR(dz); + rij = sqrt(rij2); + + gams2 = gammaSqrt2[type[i]][type[j]]; + delr = (2 / (sqrt(M_PI) * gams2) * exp(-pow(rij / gams2, 2)) - erf(rij / gams2) / rij); + + jt0 = (dx / rij2) * delr * qi; + jt1 = (dy / rij2) * delr * qi; + jt2 = (dz / rij2) * delr * qi; + } + f[i][0] -= (forceLambda[j] * (jt0 + dChidxyz[j][0]) + 0.5 * qj * jt0); + f[i][1] -= (forceLambda[j] * (jt1 + dChidxyz[j][1]) + 0.5 * qj * jt1); + f[i][2] -= (forceLambda[j] * (jt2 + dChidxyz[j][2]) + 0.5 * qj * jt2); + } + } + } + + if (periodic) deallocate_kspace(); //TODO: remove this, it is a workaround +} + +// Re-initialize $\partial \Chi/\partial x_i$ array (derivatives of electronegativities w.r.t. positions) +// TODO: check, do we really need this ? +void PairNNP::reinitialize_dChidxyz() +{ + for (int i = 0; i < atom->nlocal; i++) + for (int j = 0; j < 3; j++) + dChidxyz[i][j] = 0.0; +} + +// Calculate screening function +// TODO : add other function types +double PairNNP::screening_f(double r) +{ + double x; + + if (r >= screening_info[2]) return 1.0; + else if (r <= screening_info[1]) return 0.0; + else + { + x = (r-screening_info[1])*screening_info[3]; + return 1.0 - 0.5*(cos(M_PI*x)+1); + } +} + +// Calculate derivative of the screening function +// TODO : add other function types +double PairNNP::screening_df(double r) { + + double x; + + if (r >= screening_info[2] || r <= screening_info[1]) return 0.0; + else { + x = (r - screening_info[1]) * screening_info[3]; + return -screening_info[3] * (-M_PI_2 * sin(M_PI * x)); + } +} + +// Check for periodicity +void PairNNP::isPeriodic() +{ + if (domain->nonperiodic == 0) periodic = true; + else periodic = false; +} + +// Calculate overall cutoff radius for 4G-neighlist +// TODO: not implemented yet +double PairNNP::getOverallCutoffRadius(double sfCutoff, int numAtoms) +{ + double xprd = domain->xprd; + double yprd = domain->yprd; + double zprd = domain->zprd; + + double volume = xprd * yprd * zprd; + double eta = 1.0 / sqrt(2.0 * M_PI); + + double precision = interface.getEwaldPrecision(); //TODO: remove this from fix_nnp? + + // Regular Ewald eta. + if (numAtoms != 0) eta *= pow(volume * volume / numAtoms, 1.0 / 6.0); + // Matrix version eta. + else eta *= pow(volume, 1.0 / 3.0); + //TODO: in RuNNer they take eta = max(eta, maxval(sigma)) + + double rcutReal = sqrt(-2.0 * log(precision)) * eta; + if (rcutReal > sfCutoff) return rcutReal; + else return sfCutoff; + +} + +// Allocate k-space arrays +void PairNNP::allocate_kspace() +{ + int nloc = atom->nlocal; + + memory->create(kxvecs,kmax3d,"ewald:kxvecs"); + memory->create(kyvecs,kmax3d,"ewald:kyvecs"); + memory->create(kzvecs,kmax3d,"ewald:kzvecs"); + + memory->create(kcoeff,kmax3d,"ewald:kcoeff"); + + //memory->create(eg,kmax3d,3,"ewald:eg"); + //memory->create(vg,kmax3d,6,"ewald:vg"); + + memory->create(sfexp_rl,kmax3d,nloc,"ewald:sfexp_rl"); + memory->create(sfexp_im,kmax3d,nloc,"ewald:sfexp_im"); + //sfacrl_all = new double[kmax3d]; + //sfacim_all = new double[kmax3d]; +} + +// Deallocate k-space arrays +void PairNNP::deallocate_kspace() +{ + memory->destroy(kxvecs); + memory->destroy(kyvecs); + memory->destroy(kzvecs); + + memory->destroy(kcoeff); + //memory->destroy(eg); + //memory->destroy(vg); + + memory->destroy(sfexp_rl); + memory->destroy(sfexp_im); + //delete [] sfacrl_all; + //delete [] sfacim_all; +} + +// Setup k-space grid and run necessary subroutines +void PairNNP::kspace_setup() { + allocate_kspace(); + deallocate_kspace(); + + // TODO: 'called initially and whenever the volume is changed' ? from LAMMPS version + + int natoms = atom->natoms; + + // volume-dependent factors + double xprd = domain->xprd; + double yprd = domain->yprd; + double zprd = domain->zprd; + + // adjustment of z dimension for 2d slab Ewald + // 3d Ewald just uses zprd since slab_volfactor = 1.0 + + //double zprd_slab = zprd*slab_volfactor; + volume = xprd * yprd * zprd; + + unitk[0] = 2.0 * M_PI / xprd; + unitk[1] = 2.0 * M_PI / yprd; + unitk[2] = 2.0 * M_PI / zprd; + //unitk[2] = 2.0*MY_PI/zprd_slab; + + ewaldEta = 1.0 / sqrt(2.0 * M_PI); + // Regular Ewald eta. + //if (natoms != 0) ewaldEta *= pow(volume * volume / natoms, 1.0 / 6.0); + // Matrix version eta. ???? + //else ewaldEta *= pow(volume, 1.0 / 3.0); + ewaldEta *= pow(volume, 1.0 / 3.0); + //TODO: in RuNNer they take eta = max(eta, maxval(sigma)) + + // Cutoff radii + recip_cut = sqrt(-2.0 * log(ewaldPrecision)) / ewaldEta; + real_cut = sqrt(-2.0 * log(ewaldPrecision)) * ewaldEta; // ??? + + // TODO: calculate PBC copies + int kmax_old = kmax; + kspace_pbc(recip_cut); // get kxmax, kymax and kzmax + + kmax = MAX(kxmax, kymax); + kmax = MAX(kmax, kzmax); + kmax3d = 4 * kmax * kmax * kmax + 6 * kmax * kmax + 3 * kmax; + + double gsqxmx = unitk[0] * unitk[0] * kxmax * kxmax; + double gsqymx = unitk[1] * unitk[1] * kymax * kymax; + double gsqzmx = unitk[2] * unitk[2] * kzmax * kzmax; + gsqmx = MAX(gsqxmx, gsqymx); + gsqmx = MAX(gsqmx, gsqzmx); + + // size change ? + kxmax_orig = kxmax; + kymax_orig = kymax; + kzmax_orig = kzmax; + + deallocate_kspace(); + allocate_kspace(); + + //TODO: if size has grown ? + if (kmax > kmax_old) { + //memory->destroy(ek); + memory->destroy3d_offset(cs, -kmax_created); + memory->destroy3d_offset(sn, -kmax_created); + nmax = atom->nmax; + //memory->create(ek,nmax,3,"ewald:ek"); + memory->create3d_offset(cs, -kmax, kmax, 3, nmax, "ewald:cs"); + memory->create3d_offset(sn, -kmax, kmax, 3, nmax, "ewald:sn"); + kmax_created = kmax; + } + + kspace_coeffs(); + kspace_sfexp(); + + std::cout << "Box vol :" << volume << '\n'; + std::cout << "Real cut :" << real_cut << '\n'; + std::cout << "Recip cut :" << recip_cut << '\n'; + std::cout << "KXMAX :" << kxmax << '\n'; + std::cout << "KYMAX :" << kymax << '\n'; + std::cout << "KZMAX :" << kzmax << '\n'; + std::cout << "kcount :" << kcount << '\n'; + +} + +// Calculate k-space coefficients +//TODO: add vg and eg arrays if necessary (virial ?) +void PairNNP::kspace_coeffs() +{ + int k,l,m; + double sqk; + double preu = 4.0*M_PI/volume; + double etasq = ewaldEta*ewaldEta; + + kcount = 0; + + // (k,0,0), (0,l,0), (0,0,m) + + for (m = 1; m <= kmax; m++) { + sqk = (m*unitk[0]) * (m*unitk[0]); + if (sqk <= gsqmx) { + kxvecs[kcount] = m; + kyvecs[kcount] = 0; + kzvecs[kcount] = 0; + kcoeff[kcount] = preu*exp(-0.5*sqk*etasq)/sqk; + kcount++; + } + sqk = (m*unitk[1]) * (m*unitk[1]); + if (sqk <= gsqmx) { + kxvecs[kcount] = 0; + kyvecs[kcount] = m; + kzvecs[kcount] = 0; + kcoeff[kcount] = preu*exp(-0.5*sqk*etasq)/sqk; + kcount++; + } + sqk = (m*unitk[2]) * (m*unitk[2]); + if (sqk <= gsqmx) { + kxvecs[kcount] = 0; + kyvecs[kcount] = 0; + kzvecs[kcount] = m; + kcoeff[kcount] = preu*exp(-0.5*sqk*etasq)/sqk; + kcount++; + } + } + + // 1 = (k,l,0), 2 = (k,-l,0) + + for (k = 1; k <= kxmax; k++) { + for (l = 1; l <= kymax; l++) { + sqk = (unitk[0]*k) * (unitk[0]*k) + (unitk[1]*l) * (unitk[1]*l); + if (sqk <= gsqmx) { + kxvecs[kcount] = k; + kyvecs[kcount] = l; + kzvecs[kcount] = 0; + kcoeff[kcount] = preu*exp(-0.5*sqk*etasq)/sqk; + kcount++; + + kxvecs[kcount] = k; + kyvecs[kcount] = -l; + kzvecs[kcount] = 0; + kcoeff[kcount] = preu*exp(-0.5*sqk*etasq)/sqk; + kcount++;; + } + } + } + + // 1 = (0,l,m), 2 = (0,l,-m) + + for (l = 1; l <= kymax; l++) { + for (m = 1; m <= kzmax; m++) { + sqk = (unitk[1]*l) * (unitk[1]*l) + (unitk[2]*m) * (unitk[2]*m); + if (sqk <= gsqmx) { + kxvecs[kcount] = 0; + kyvecs[kcount] = l; + kzvecs[kcount] = m; + kcoeff[kcount] = preu*exp(-0.5*sqk*etasq)/sqk; + kcount++; + + kxvecs[kcount] = 0; + kyvecs[kcount] = l; + kzvecs[kcount] = -m; + kcoeff[kcount] = preu*exp(-0.5*sqk*etasq)/sqk; + kcount++; + } + } + } + + // 1 = (k,0,m), 2 = (k,0,-m) + + for (k = 1; k <= kxmax; k++) { + for (m = 1; m <= kzmax; m++) { + sqk = (unitk[0]*k) * (unitk[0]*k) + (unitk[2]*m) * (unitk[2]*m); + if (sqk <= gsqmx) { + kxvecs[kcount] = k; + kyvecs[kcount] = 0; + kzvecs[kcount] = m; + kcoeff[kcount] = preu*exp(-0.5*sqk*etasq)/sqk; + kcount++; + + kxvecs[kcount] = k; + kyvecs[kcount] = 0; + kzvecs[kcount] = -m; + kcoeff[kcount] = preu*exp(-0.5*sqk*etasq)/sqk; + kcount++; + } + } + } + + // 1 = (k,l,m), 2 = (k,-l,m), 3 = (k,l,-m), 4 = (k,-l,-m) + + for (k = 1; k <= kxmax; k++) { + for (l = 1; l <= kymax; l++) { + for (m = 1; m <= kzmax; m++) { + sqk = (unitk[0]*k) * (unitk[0]*k) + (unitk[1]*l) * (unitk[1]*l) + + (unitk[2]*m) * (unitk[2]*m); + if (sqk <= gsqmx) { + kxvecs[kcount] = k; + kyvecs[kcount] = l; + kzvecs[kcount] = m; + kcoeff[kcount] = preu*exp(-0.5*sqk*etasq)/sqk; + kcount++; + + kxvecs[kcount] = k; + kyvecs[kcount] = -l; + kzvecs[kcount] = m; + kcoeff[kcount] = preu*exp(-0.5*sqk*etasq)/sqk; + kcount++; + + kxvecs[kcount] = k; + kyvecs[kcount] = l; + kzvecs[kcount] = -m; + kcoeff[kcount] = preu*exp(-0.5*sqk*etasq)/sqk; + kcount++; + + kxvecs[kcount] = k; + kyvecs[kcount] = -l; + kzvecs[kcount] = -m; + kcoeff[kcount] = preu*exp(-0.5*sqk*etasq)/sqk; + kcount++; + } + } + } + } + +} + +// Calculate k-space structure factor +void PairNNP::kspace_sfexp() +{ + int i,k,l,m,n,ic; + double sqk,clpm,slpm; + + double **x = atom->x; + int nlocal = atom->nlocal; + + n = 0; + + // (k,0,0), (0,l,0), (0,0,m) + + for (ic = 0; ic < 3; ic++) { + sqk = unitk[ic]*unitk[ic]; + if (sqk <= gsqmx) { + for (i = 0; i < nlocal; i++) { + cs[0][ic][i] = 1.0; + sn[0][ic][i] = 0.0; + cs[1][ic][i] = cos(unitk[ic]*x[i][ic]); + sn[1][ic][i] = sin(unitk[ic]*x[i][ic]); + cs[-1][ic][i] = cs[1][ic][i]; + sn[-1][ic][i] = -sn[1][ic][i]; + sfexp_rl[n][i] = cs[1][ic][i]; + sfexp_im[n][i] = sn[1][ic][i]; + } + n++; + } + } + + for (m = 2; m <= kmax; m++) { + for (ic = 0; ic < 3; ic++) { + sqk = m*unitk[ic] * m*unitk[ic]; + if (sqk <= gsqmx) { + for (i = 0; i < nlocal; i++) { + cs[m][ic][i] = cs[m-1][ic][i]*cs[1][ic][i] - + sn[m-1][ic][i]*sn[1][ic][i]; + sn[m][ic][i] = sn[m-1][ic][i]*cs[1][ic][i] + + cs[m-1][ic][i]*sn[1][ic][i]; + cs[-m][ic][i] = cs[m][ic][i]; + sn[-m][ic][i] = -sn[m][ic][i]; + sfexp_rl[n][i] = cs[m][ic][i]; + sfexp_im[n][i] = sn[m][ic][i]; + } + n++; + } + } + } + + // 1 = (k,l,0), 2 = (k,-l,0) + + for (k = 1; k <= kxmax; k++) { + for (l = 1; l <= kymax; l++) { + sqk = (k*unitk[0] * k*unitk[0]) + (l*unitk[1] * l*unitk[1]); + if (sqk <= gsqmx) { + for (i = 0; i < nlocal; i++) { + sfexp_rl[n][i] = (cs[k][0][i]*cs[l][1][i] - sn[k][0][i]*sn[l][1][i]); + sfexp_im[n][i] = (sn[k][0][i]*cs[l][1][i] + cs[k][0][i]*sn[l][1][i]); + } + n++; + for (i = 0; i < nlocal; i++) { + sfexp_rl[n][i] = (cs[k][0][i]*cs[l][1][i] + sn[k][0][i]*sn[l][1][i]); + sfexp_im[n][i] = (sn[k][0][i]*cs[l][1][i] - cs[k][0][i]*sn[l][1][i]); + } + n++; + } + } + } + + // 1 = (0,l,m), 2 = (0,l,-m) + + for (l = 1; l <= kymax; l++) { + for (m = 1; m <= kzmax; m++) { + sqk = (l*unitk[1] * l*unitk[1]) + (m*unitk[2] * m*unitk[2]); + if (sqk <= gsqmx) { + for (i = 0; i < nlocal; i++) { + sfexp_rl[n][i] = (cs[l][1][i]*cs[m][2][i] - sn[l][1][i]*sn[m][2][i]); + sfexp_im[n][i] = (sn[l][1][i]*cs[m][2][i] + cs[l][1][i]*sn[m][2][i]); + } + n++; + for (i = 0; i < nlocal; i++) { + sfexp_rl[n][i] = (cs[l][1][i]*cs[m][2][i] + sn[l][1][i]*sn[m][2][i]); + sfexp_im[n][i] = (sn[l][1][i]*cs[m][2][i] - cs[l][1][i]*sn[m][2][i]); + } + n++; + } + } + } + + // 1 = (k,0,m), 2 = (k,0,-m) + + for (k = 1; k <= kxmax; k++) { + for (m = 1; m <= kzmax; m++) { + sqk = (k*unitk[0] * k*unitk[0]) + (m*unitk[2] * m*unitk[2]); + if (sqk <= gsqmx) { + for (i = 0; i < nlocal; i++) { + sfexp_rl[n][i] = (cs[k][0][i]*cs[m][2][i] - sn[k][0][i]*sn[m][2][i]); + sfexp_im[n][i] = (sn[k][0][i]*cs[m][2][i] + cs[k][0][i]*sn[m][2][i]); + } + n++; + for (i = 0; i < nlocal; i++) { + sfexp_rl[n][i] = (cs[k][0][i]*cs[m][2][i] + sn[k][0][i]*sn[m][2][i]); + sfexp_im[n][i] = (sn[k][0][i]*cs[m][2][i] - cs[k][0][i]*sn[m][2][i]); + } + n++; + } + } + } + + // 1 = (k,l,m), 2 = (k,-l,m), 3 = (k,l,-m), 4 = (k,-l,-m) + + for (k = 1; k <= kxmax; k++) { + for (l = 1; l <= kymax; l++) { + for (m = 1; m <= kzmax; m++) { + sqk = (k*unitk[0] * k*unitk[0]) + (l*unitk[1] * l*unitk[1]) + + (m*unitk[2] * m*unitk[2]); + if (sqk <= gsqmx) { + for (i = 0; i < nlocal; i++) { + clpm = cs[l][1][i]*cs[m][2][i] - sn[l][1][i]*sn[m][2][i]; + slpm = sn[l][1][i]*cs[m][2][i] + cs[l][1][i]*sn[m][2][i]; + sfexp_rl[n][i] = (cs[k][0][i]*clpm - sn[k][0][i]*slpm); + sfexp_im[n][i] = (sn[k][0][i]*clpm + cs[k][0][i]*slpm); + } + n++; + for (i = 0; i < nlocal; i++) { + clpm = cs[l][1][i]*cs[m][2][i] + sn[l][1][i]*sn[m][2][i]; + slpm = -sn[l][1][i]*cs[m][2][i] + cs[l][1][i]*sn[m][2][i]; + sfexp_rl[n][i] = (cs[k][0][i]*clpm - sn[k][0][i]*slpm); + sfexp_im[n][i] = (sn[k][0][i]*clpm + cs[k][0][i]*slpm); + } + n++; + for (i = 0; i < nlocal; i++) { + clpm = cs[l][1][i]*cs[m][2][i] + sn[l][1][i]*sn[m][2][i]; + slpm = sn[l][1][i]*cs[m][2][i] - cs[l][1][i]*sn[m][2][i]; + sfexp_rl[n][i] = (cs[k][0][i]*clpm - sn[k][0][i]*slpm); + sfexp_im[n][i] = (sn[k][0][i]*clpm + cs[k][0][i]*slpm); + } + n++; + for (i = 0; i < nlocal; i++) { + clpm = cs[l][1][i]*cs[m][2][i] - sn[l][1][i]*sn[m][2][i]; + slpm = -sn[l][1][i]*cs[m][2][i] - cs[l][1][i]*sn[m][2][i]; + sfexp_rl[n][i] = (cs[k][0][i]*clpm - sn[k][0][i]*slpm); + sfexp_im[n][i] = (sn[k][0][i]*clpm + cs[k][0][i]*slpm); + } + n++; + } + } + } + } +} + +// Generate k-space grid +void PairNNP::kspace_pbc(double rcut) +{ + + double proja = fabs(unitk[0]); + double projb = fabs(unitk[1]); + double projc = fabs(unitk[2]); + kxmax = 0; + kymax = 0; + kzmax = 0; + while (kxmax * proja <= rcut) kxmax++; + while (kymax * projb <= rcut) kymax++; + while (kzmax * projc <= rcut) kzmax++; + + return; +} + +//TODO: check, this was the original subroutine in LAMMPS that sets the K-space grid +double PairNNP::kspace_rms(int km, double prd, bigint natoms, double q2) +{ + + /*if (natoms == 0) natoms = 1; // avoid division by zero + double value = 2.0*q2*g_ewald/prd * + sqrt(1.0/(M_PI*km*natoms)) * + exp(-M_PI*M_PI*km*km/(g_ewald*g_ewald*prd*prd)); + + return value; + */ + +} diff --git a/src/interface/LAMMPS/src/USER-NNP/pair_nnp.h b/src/interface/LAMMPS/src/USER-NNP/pair_nnp.h index b5a79a3ea9..b0a86d7679 100644 --- a/src/interface/LAMMPS/src/USER-NNP/pair_nnp.h +++ b/src/interface/LAMMPS/src/USER-NNP/pair_nnp.h @@ -15,11 +15,13 @@ PairStyle(nnp,PairNNP) #include "pair.h" #include "InterfaceLammps.h" +#include + namespace LAMMPS_NS { class PairNNP : public Pair { - + friend class FixNNP; public: PairNNP(class LAMMPS *); @@ -29,33 +31,102 @@ class PairNNP : public Pair { virtual void coeff(int, char **); virtual void init_style(); virtual double init_one(int, int); + void init_list(int,class NeighList *); virtual void write_restart(FILE *); virtual void read_restart(FILE *); virtual void write_restart_settings(FILE *); virtual void read_restart_settings(FILE *); - protected: - - virtual void allocate(); - void transferNeighborList(); - void transferCharges(); - void handleExtrapolationWarnings(); - - bool showew; - bool resetew; - int showewsum; - int maxew; - long numExtrapolationWarningsTotal; - long numExtrapolationWarningsSummary; - double cflength; - double cfenergy; - double maxCutoffRadius; - char* directory; - char* emap; - nnp::InterfaceLammps interface; - // TODO: check this later - double *chi,*hardness; - double **gammaij; + +protected: + + class FixNNP *fix_nnp; + + bool periodic; + bool showew; + bool resetew; + int showewsum; + int maxew; + long numExtrapolationWarningsTotal; + long numExtrapolationWarningsSummary; + double cflength; + double cfenergy; + double maxCutoffRadius; + char* directory; + char* emap; + class NeighList *list; + nnp::InterfaceLammps interface; + + double *chi,*hardness,*sigmaSqrtPi,**gammaSqrt2; // QEq arrays + double eElec; // electrostatic contribution to total energy (calculated in fix_nnp.cpp + double *dEdQ,*forceLambda,**dChidxyz; + double overallCutoff; // TODO + double grad_tol,min_tol,step; // user-defined minimization parameters + int maxit; + + virtual void allocate(); + void transferNeighborList(); + void isPeriodic(); + double getOverallCutoffRadius(double, int natoms = 0); // TODO + + void transferCharges(); + void handleExtrapolationWarnings(); + + void deallocateQEq(); + + // Minimization Setup for Force Lambda + const gsl_multimin_fdfminimizer_type *T; + gsl_multimin_fdfminimizer *s; + + gsl_multimin_function_fdf forceLambda_minimizer; + + double forceLambda_f(const gsl_vector*); + void forceLambda_df(const gsl_vector*, gsl_vector*); + void forceLambda_fdf(const gsl_vector*, double*, gsl_vector*); + static double forceLambda_f_wrap(const gsl_vector*, void*); + static void forceLambda_df_wrap(const gsl_vector*, void*, gsl_vector*); + static void forceLambda_fdf_wrap(const gsl_vector*, void*, double*, gsl_vector*); + + // Electrostatics + double gsqmx,volume; + double unitk[3]; + double q2,g_ewald; + double ewaldPrecision; // 'accuracy' in LAMMPS + double ewaldEta; // '1/g_ewald' in LAMMPS + double recip_cut,real_cut; + double E_elec; + + int *kxvecs,*kyvecs,*kzvecs; + int kxmax_orig,kymax_orig,kzmax_orig,kmax_created; + int kxmax,kymax,kzmax,kmax,kmax3d; + int kcount; + int nmax; + double *kcoeff; + double **eg,**vg; // forces and virial + double **ek; // forces ? + double **sfexp_rl,**sfexp_im; + double **sfexp_rl_all,*sfexp_im_all; // structure factors after communications ? + double ***cs,***sn; // cosine and sine grid, TODO: should we change this ? + + void calculateForceLambda(); + void calculateElecDerivatives(double*,double**); + void calculateElecForce(double**); + void reinitialize_dChidxyz(); + + void kspace_setup(); + void kspace_coeffs(); + void kspace_sfexp(); + void kspace_pbc(double); + double kspace_rms(int, double, bigint, double); + + void allocate_kspace(); + void deallocate_kspace(); + + // Screening + double *screening_info; + double screening_f(double); + double screening_df(double); + }; } diff --git a/src/interface/LAMMPS/src/USER-NNP/pair_nnp_external.cpp b/src/interface/LAMMPS/src/USER-NNP/pair_nnp_external.cpp index bbe7e97f4e..72d592f356 100644 --- a/src/interface/LAMMPS/src/USER-NNP/pair_nnp_external.cpp +++ b/src/interface/LAMMPS/src/USER-NNP/pair_nnp_external.cpp @@ -13,10 +13,10 @@ #include "atom.h" #include "comm.h" #include "domain.h" +#include "force.h" #include "memory.h" #include "error.h" #include "update.h" -#include "utils.h" #include "Atom.h" // nnp::Atom #include "utility.h" // nnp:: @@ -239,6 +239,7 @@ void PairNNPExternal::coeff(int narg, char **arg) if (narg != 3) error->all(FLERR,"Incorrect args for pair coefficients"); int ilo,ihi,jlo,jhi; + utils::bounds(FLERR,arg[0],1,atom->ntypes,ilo,ihi,error); utils::bounds(FLERR,arg[1],1,atom->ntypes,jlo,jhi,error); From 89cd8939113635c716411e1ec5bda413a7713f4f Mon Sep 17 00:00:00 2001 From: Andreas Singraber Date: Wed, 8 Sep 2021 17:12:09 +0200 Subject: [PATCH 11/33] Fixed allocation with uninitialized size - Fixed invalid read in NN input. --- .../4G-examples/AlAuMgO/lammps-nnp/log.lammps | 1563 ----------------- src/interface/LAMMPS/src/USER-NNP/fix_nnp.cpp | 49 +- .../LAMMPS/src/USER-NNP/pair_nnp.cpp | 90 +- src/libnnp/Mode.cpp | 1 - src/libnnp/Mode.h | 6 +- src/makefile.gnu | 2 +- 6 files changed, 121 insertions(+), 1590 deletions(-) delete mode 100644 examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/log.lammps diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/log.lammps b/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/log.lammps deleted file mode 100644 index 0f04ff87cf..0000000000 --- a/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/log.lammps +++ /dev/null @@ -1,1563 +0,0 @@ -LAMMPS (29 Oct 2020) -############################################################################### -# MD simulation for MgO with Al/Au -############################################################################### - -############################################################################### -# VARIABLES -############################################################################### -clear -# Configuration files -variable cfgFile string "input.data" -# Timesteps -variable numSteps equal 0 -variable dt equal 0.0005 -# NN -variable nnpCutoff equal 8.01 -variable nnpDir string "nnp-data" -# Masses -variable mass_O equal 15.9994 -variable mass_Mg equal 24.305 -variable mass_Al equal 26.981539 -variable mass_Au equal 196.96657 - -############################################################################### -# GENERAL SETUP -############################################################################### -units metal -boundary p p p -atom_style charge -atom_modify map yes -read_data ${cfgFile} -read_data input.data -Reading data file ... - orthogonal box = (0.0000000 0.0000000 0.0000000) to (17.097166 17.097166 50.000000) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 110 atoms - read_data CPU = 0.006 seconds -mass 1 ${mass_O} -mass 1 15.9994 -mass 2 ${mass_Mg} -mass 2 24.305 -mass 3 ${mass_Al} -mass 3 26.981539 -mass 4 ${mass_Au} -mass 4 196.96657 -timestep ${dt} -timestep 0.0005 -velocity all create 300.0 12345 -thermo 1 - -neighbor 0.0 bin - -############################################################################### -# NN -############################################################################### -pair_style nnp dir ${nnpDir} showew yes showewsum 10 resetew no maxew 1000000 cflength 1.0 cfenergy 1.0 emap "1:O,2:Mg,3:Al,4:Au" -pair_style nnp dir nnp-data showew yes showewsum 10 resetew no maxew 1000000 cflength 1.0 cfenergy 1.0 emap "1:O,2:Mg,3:Al,4:Au" -pair_coeff * * ${nnpCutoff} -pair_coeff * * 8.01 -fix 1 all nnp 1 1.0e-4 1.0e-4 1.0e-2 50 nnp - -############################################################################### -# INTEGRATOR -############################################################################### -fix INT all nve -#dump 1 all atom 1 traj.dump - -############################################################################### -# SIMULATION -############################################################################### -run ${numSteps} -run 0 - -******************************************************************************* - -WELCOME TO n²p², A SOFTWARE PACKAGE FOR NEURAL NETWORK POTENTIALS! ------------------------------------------------------------------- - -n²p² version : v2.1.1-64-g2a23f3c ------------------------------------------------------------- -Git branch : 4G-HDNNP-prediction -Git revision : 2a23f3c1c22f39ccd382d9112ddc376edd242797 -Compile date/time : Aug 30 2021 20:10:57 ------------------------------------------------------------- - -Please cite the following papers when publishing results obtained with n²p²: -------------------------------------------------------------------------------- - * General citation for n²p² and the LAMMPS interface: - - Singraber, A.; Behler, J.; Dellago, C. - Library-Based LAMMPS Implementation of High-Dimensional - Neural Network Potentials. - J. Chem. Theory Comput. 2019 15 (3), 1827–1840. - https://doi.org/10.1021/acs.jctc.8b00770 -------------------------------------------------------------------------------- - * Additionally, if you use the NNP training features of n²p²: - - Singraber, A.; Morawietz, T.; Behler, J.; Dellago, C. - Parallel Multistream Training of High-Dimensional Neural - Network Potentials. - J. Chem. Theory Comput. 2019, 15 (5), 3075–3092. - https://doi.org/10.1021/acs.jctc.8b01092 -------------------------------------------------------------------------------- - * Additionally, if polynomial symmetry functions are used: - - Bircher, M. P.; Singraber, A.; Dellago, C. - Improved Description of Atomic Environments Using Low-Cost - Polynomial Functions with Compact Support. - arXiv:2010.14414 [cond-mat, physics:physics] 2020. - https://arxiv.org/abs/2010.14414 -******************************************************************************* - -*** SETUP: SETTINGS FILE ****************************************************** - -Settings file name: nnp-data/input.nn -Read 391 lines. -WARNING: Unknown keyword "bond_threshold" at line 54. -WARNING: Unknown keyword "calculate_forces" at line 389. -WARNING: Unknown keyword "energy_threshold" at line 53. -WARNING: Unknown keyword "fitting_unit" at line 357. -WARNING: Unknown keyword "kalman_lambda_charge" at line 366. -WARNING: Unknown keyword "kalman_nue_charge" at line 368. -WARNING: Unknown keyword "mix_all_points" at line 354. -WARNING: Unknown keyword "optmode_short_energy" at line 361. -WARNING: Unknown keyword "optmode_short_force" at line 362. -WARNING: Unknown keyword "points_in_memory" at line 353. -WARNING: Unknown keyword "random_number_type" at line 45. -WARNING: Unknown keyword "remove_atom_energies" at line 47. -WARNING: Unknown keyword "runner_mode" at line 24. -WARNING: Unknown keyword "use_electrostatics" at line 19. -WARNING: Unknown keyword "use_short_nn" at line 20. -WARNING: 15 problems detected (0 critical). -Found 207 lines with keywords. -This settings file defines a NNP with electrostatics and -non-local charge transfer (4G-HDNNP). -******************************************************************************* - -*** SETUP: NORMALIZATION ****************************************************** - -Data set normalization is not used. -******************************************************************************* - -*** SETUP: ELEMENT MAP ******************************************************** - -Number of element strings found: 4 -Element 0: O ( 8) -Element 1: Mg ( 12) -Element 2: Al ( 13) -Element 3: Au ( 79) -******************************************************************************* - -*** SETUP: ELEMENTS *********************************************************** - -Number of elements is consistent: 4 -Atomic energy offsets per element: -Element 0: -7.52900026E+01 -Element 1: -2.00616894E+02 -Element 2: -2.43096814E+02 -Element 3: -1.96847650E+04 -Energy offsets are automatically subtracted from reference energies. -******************************************************************************* - -*** SETUP: ELECTROSTATICS ***************************************************** - -Atomic hardness file name format: nnp-data/hardness.%03zu.data -Atomic hardness for element O from file nnp-data/hardness.008.data: 1.29752106E+01 -Atomic hardness for element Mg from file nnp-data/hardness.012.data: 1.45786311E+01 -Atomic hardness for element Al from file nnp-data/hardness.013.data: 1.43922449E+00 -Atomic hardness for element Au from file nnp-data/hardness.079.data: 1.75182304E-02 - -Gaussian width of charge distribution per element: -Element 0: 2.87200000E+00 -Element 1: 4.28900000E+00 -Element 2: 3.47700000E+00 -Element 3: 3.28800000E+00 - -Ewald precision: 1.00000000E-06 - -Screening function information: -Inner radius : 3.20000000E+00 -Outer radius : 8.00000000E+00 -Transition region functional form: -x := (r - inner) / (outer - inner) -fs(x) := 1 - f(x) -CoreFunction::Type::COS (0): -f(x) := 1/2 * (cos(pi*x) + 1) -******************************************************************************* - -*** SETUP: CUTOFF FUNCTIONS *************************************************** - -Parameter alpha for inner cutoff: 0.000000 -Inner cutoff = Symmetry function cutoff * alpha -Equal cutoff function type for all symmetry functions: -CutoffFunction::CT_TANHU (2) -f(r) = tanh^3(1 - r/rc) -******************************************************************************* - -*** SETUP: SYMMETRY FUNCTIONS ************************************************* - -Abbreviations: --------------- -ind .... Symmetry function index. -ec ..... Central atom element. -tp ..... Symmetry function type. -sbtp ... Symmetry function subtype (e.g. cutoff type). -e1 ..... Neighbor 1 element. -e2 ..... Neighbor 2 element. -eta .... Gaussian width eta. -rs/rl... Shift distance of Gaussian or left cutoff radius for polynomial. -angl.... Left cutoff angle for polynomial. -angr.... Right cutoff angle for polynomial. -la ..... Angle prefactor lambda. -zeta ... Angle term exponent zeta. -rc ..... Cutoff radius / right cutoff radius for polynomial. -a ...... Free parameter alpha (e.g. cutoff alpha). -ln ..... Line number in settings file. - -Short range atomic symmetry functions element O : -------------------------------------------------------------------------------------------------- - ind ec tp sbtp e1 e2 eta rs/rl rc angl angr la zeta a ln -------------------------------------------------------------------------------------------------- - 1 O 2 ct2 O 0.000E+00 0.000E+00 8.000E+00 0.00 100 - 2 O 2 ct2 Mg 0.000E+00 0.000E+00 8.000E+00 0.00 86 - 3 O 2 ct2 Al 0.000E+00 0.000E+00 8.000E+00 0.00 144 - 4 O 2 ct2 Au 0.000E+00 0.000E+00 8.000E+00 0.00 129 - 5 O 2 ct2 O 1.000E-03 0.000E+00 8.000E+00 0.00 101 - 6 O 2 ct2 O 2.000E-03 0.000E+00 8.000E+00 0.00 102 - 7 O 2 ct2 O 3.000E-03 0.000E+00 8.000E+00 0.00 103 - 8 O 2 ct2 Al 3.000E-03 0.000E+00 8.000E+00 0.00 145 - 9 O 2 ct2 O 4.000E-03 0.000E+00 8.000E+00 0.00 104 - 10 O 2 ct2 Mg 4.000E-03 0.000E+00 8.000E+00 0.00 87 - 11 O 2 ct2 Au 4.000E-03 0.000E+00 8.000E+00 0.00 130 - 12 O 2 ct2 O 5.000E-03 0.000E+00 8.000E+00 0.00 105 - 13 O 2 ct2 Al 5.000E-03 0.000E+00 8.000E+00 0.00 146 - 14 O 2 ct2 Mg 7.000E-03 0.000E+00 8.000E+00 0.00 88 - 15 O 2 ct2 Al 8.000E-03 0.000E+00 8.000E+00 0.00 147 - 16 O 2 ct2 Au 8.000E-03 0.000E+00 8.000E+00 0.00 131 - 17 O 2 ct2 Mg 1.000E-02 0.000E+00 8.000E+00 0.00 89 - 18 O 2 ct2 Al 1.100E-02 0.000E+00 8.000E+00 0.00 148 - 19 O 2 ct2 Au 1.300E-02 0.000E+00 8.000E+00 0.00 132 - 20 O 2 ct2 Mg 1.400E-02 0.000E+00 8.000E+00 0.00 90 - 21 O 2 ct2 Al 1.400E-02 0.000E+00 8.000E+00 0.00 149 - 22 O 2 ct2 Mg 1.800E-02 0.000E+00 8.000E+00 0.00 91 - 23 O 2 ct2 Au 1.800E-02 0.000E+00 8.000E+00 0.00 133 - 24 O 2 ct2 Au 2.400E-02 0.000E+00 8.000E+00 0.00 134 - 25 O 3 ct2 O O 0.000E+00 0.000E+00 8.000E+00 -1 1.0 0.00 273 - 26 O 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 -1 1.0 0.00 252 - 27 O 3 ct2 O Al 0.000E+00 0.000E+00 8.000E+00 -1 1.0 0.00 277 - 28 O 3 ct2 Mg Mg 0.000E+00 0.000E+00 8.000E+00 -1 1.0 0.00 243 - 29 O 3 ct2 Mg Al 0.000E+00 0.000E+00 8.000E+00 -1 1.0 0.00 261 - 30 O 3 ct2 Mg Au 0.000E+00 0.000E+00 8.000E+00 -1 1.0 0.00 268 - 31 O 3 ct2 O O 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 271 - 32 O 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 248 - 33 O 3 ct2 O Al 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 275 - 34 O 3 ct2 Mg Mg 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 239 - 35 O 3 ct2 Mg Al 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 257 - 36 O 3 ct2 Mg Au 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 266 - 37 O 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 -1 2.0 0.00 253 - 38 O 3 ct2 O Al 0.000E+00 0.000E+00 8.000E+00 -1 2.0 0.00 278 - 39 O 3 ct2 Mg Mg 0.000E+00 0.000E+00 8.000E+00 -1 2.0 0.00 244 - 40 O 3 ct2 Mg Al 0.000E+00 0.000E+00 8.000E+00 -1 2.0 0.00 262 - 41 O 3 ct2 Mg Au 0.000E+00 0.000E+00 8.000E+00 -1 2.0 0.00 269 - 42 O 3 ct2 O O 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 272 - 43 O 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 249 - 44 O 3 ct2 O Al 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 276 - 45 O 3 ct2 Mg Mg 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 240 - 46 O 3 ct2 Mg Al 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 258 - 47 O 3 ct2 Mg Au 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 267 - 48 O 3 ct2 Mg Mg 0.000E+00 0.000E+00 8.000E+00 -1 4.0 0.00 245 - 49 O 3 ct2 Mg Al 0.000E+00 0.000E+00 8.000E+00 -1 4.0 0.00 263 - 50 O 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 1 4.0 0.00 250 - 51 O 3 ct2 Mg Mg 0.000E+00 0.000E+00 8.000E+00 1 4.0 0.00 241 - 52 O 3 ct2 Mg Al 0.000E+00 0.000E+00 8.000E+00 1 4.0 0.00 259 - 53 O 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 1 8.0 0.00 251 -------------------------------------------------------------------------------------------------- -Short range atomic symmetry functions element Mg : -------------------------------------------------------------------------------------------------- - ind ec tp sbtp e1 e2 eta rs/rl rc angl angr la zeta a ln -------------------------------------------------------------------------------------------------- - 1 Mg 2 ct2 O 0.000E+00 0.000E+00 8.000E+00 0.00 93 - 2 Mg 2 ct2 Mg 0.000E+00 0.000E+00 8.000E+00 0.00 78 - 3 Mg 2 ct2 Al 0.000E+00 0.000E+00 8.000E+00 0.00 165 - 4 Mg 2 ct2 Au 0.000E+00 0.000E+00 8.000E+00 0.00 107 - 5 Mg 2 ct2 Mg 1.000E-03 0.000E+00 8.000E+00 0.00 79 - 6 Mg 2 ct2 Al 1.000E-03 0.000E+00 8.000E+00 0.00 166 - 7 Mg 2 ct2 Au 1.000E-03 0.000E+00 8.000E+00 0.00 108 - 8 Mg 2 ct2 Mg 2.000E-03 0.000E+00 8.000E+00 0.00 80 - 9 Mg 2 ct2 Al 2.000E-03 0.000E+00 8.000E+00 0.00 167 - 10 Mg 2 ct2 Au 2.000E-03 0.000E+00 8.000E+00 0.00 109 - 11 Mg 2 ct2 Mg 3.000E-03 0.000E+00 8.000E+00 0.00 81 - 12 Mg 2 ct2 Al 3.000E-03 0.000E+00 8.000E+00 0.00 168 - 13 Mg 2 ct2 Au 3.000E-03 0.000E+00 8.000E+00 0.00 110 - 14 Mg 2 ct2 O 4.000E-03 0.000E+00 8.000E+00 0.00 94 - 15 Mg 2 ct2 Mg 4.000E-03 0.000E+00 8.000E+00 0.00 82 - 16 Mg 2 ct2 Al 4.000E-03 0.000E+00 8.000E+00 0.00 169 - 17 Mg 2 ct2 Au 4.000E-03 0.000E+00 8.000E+00 0.00 111 - 18 Mg 2 ct2 Mg 5.000E-03 0.000E+00 8.000E+00 0.00 83 - 19 Mg 2 ct2 Al 5.000E-03 0.000E+00 8.000E+00 0.00 170 - 20 Mg 2 ct2 Au 5.000E-03 0.000E+00 8.000E+00 0.00 112 - 21 Mg 2 ct2 O 7.000E-03 0.000E+00 8.000E+00 0.00 95 - 22 Mg 2 ct2 O 1.000E-02 0.000E+00 8.000E+00 0.00 96 - 23 Mg 2 ct2 O 1.400E-02 0.000E+00 8.000E+00 0.00 97 - 24 Mg 2 ct2 O 1.800E-02 0.000E+00 8.000E+00 0.00 98 - 25 Mg 3 ct2 O O 0.000E+00 0.000E+00 8.000E+00 -1 1.0 0.00 210 - 26 Mg 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 -1 1.0 0.00 191 - 27 Mg 3 ct2 O Al 0.000E+00 0.000E+00 8.000E+00 -1 1.0 0.00 219 - 28 Mg 3 ct2 O Au 0.000E+00 0.000E+00 8.000E+00 -1 1.0 0.00 226 - 29 Mg 3 ct2 Mg Mg 0.000E+00 0.000E+00 8.000E+00 -1 1.0 0.00 184 - 30 Mg 3 ct2 O O 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 206 - 31 Mg 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 187 - 32 Mg 3 ct2 O Al 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 215 - 33 Mg 3 ct2 O Au 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 222 - 34 Mg 3 ct2 Mg Mg 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 180 - 35 Mg 3 ct2 O O 0.000E+00 0.000E+00 8.000E+00 -1 2.0 0.00 211 - 36 Mg 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 -1 2.0 0.00 192 - 37 Mg 3 ct2 O Au 0.000E+00 0.000E+00 8.000E+00 -1 2.0 0.00 227 - 38 Mg 3 ct2 O O 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 207 - 39 Mg 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 188 - 40 Mg 3 ct2 O Al 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 216 - 41 Mg 3 ct2 O Au 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 223 - 42 Mg 3 ct2 Mg Mg 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 181 - 43 Mg 3 ct2 O O 0.000E+00 0.000E+00 8.000E+00 -1 4.0 0.00 212 - 44 Mg 3 ct2 O O 0.000E+00 0.000E+00 8.000E+00 1 4.0 0.00 208 - 45 Mg 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 1 4.0 0.00 189 - 46 Mg 3 ct2 O Al 0.000E+00 0.000E+00 8.000E+00 1 4.0 0.00 217 - 47 Mg 3 ct2 O Au 0.000E+00 0.000E+00 8.000E+00 1 4.0 0.00 224 - 48 Mg 3 ct2 Mg Mg 0.000E+00 0.000E+00 8.000E+00 1 4.0 0.00 182 - 49 Mg 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 1 8.0 0.00 190 - 50 Mg 3 ct2 O Al 0.000E+00 0.000E+00 8.000E+00 1 8.0 0.00 218 - 51 Mg 3 ct2 O Au 0.000E+00 0.000E+00 8.000E+00 1 8.0 0.00 225 -------------------------------------------------------------------------------------------------- -Short range atomic symmetry functions element Al : -------------------------------------------------------------------------------------------------- - ind ec tp sbtp e1 e2 eta rs/rl rc angl angr la zeta a ln -------------------------------------------------------------------------------------------------- - 1 Al 2 ct2 O 0.000E+00 0.000E+00 8.000E+00 0.00 151 - 2 Al 2 ct2 Mg 0.000E+00 0.000E+00 8.000E+00 0.00 158 - 3 Al 2 ct2 Mg 1.000E-03 0.000E+00 8.000E+00 0.00 159 - 4 Al 2 ct2 Mg 2.000E-03 0.000E+00 8.000E+00 0.00 160 - 5 Al 2 ct2 O 3.000E-03 0.000E+00 8.000E+00 0.00 152 - 6 Al 2 ct2 Mg 3.000E-03 0.000E+00 8.000E+00 0.00 161 - 7 Al 2 ct2 Mg 4.000E-03 0.000E+00 8.000E+00 0.00 162 - 8 Al 2 ct2 O 5.000E-03 0.000E+00 8.000E+00 0.00 153 - 9 Al 2 ct2 Mg 5.000E-03 0.000E+00 8.000E+00 0.00 163 - 10 Al 2 ct2 O 8.000E-03 0.000E+00 8.000E+00 0.00 154 - 11 Al 2 ct2 O 1.100E-02 0.000E+00 8.000E+00 0.00 155 - 12 Al 2 ct2 O 1.400E-02 0.000E+00 8.000E+00 0.00 156 - 13 Al 3 ct2 O O 0.000E+00 0.000E+00 8.000E+00 -1 1.0 0.00 302 - 14 Al 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 -1 1.0 0.00 292 - 15 Al 3 ct2 O O 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 300 - 16 Al 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 290 - 17 Al 3 ct2 Mg Mg 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 285 - 18 Al 3 ct2 O O 0.000E+00 0.000E+00 8.000E+00 -1 2.0 0.00 303 - 19 Al 3 ct2 O O 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 301 - 20 Al 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 291 -------------------------------------------------------------------------------------------------- -Short range atomic symmetry functions element Au : -------------------------------------------------------------------------------------------------- - ind ec tp sbtp e1 e2 eta rs/rl rc angl angr la zeta a ln -------------------------------------------------------------------------------------------------- - 1 Au 2 ct2 O 0.000E+00 0.000E+00 8.000E+00 0.00 122 - 2 Au 2 ct2 Mg 0.000E+00 0.000E+00 8.000E+00 0.00 114 - 3 Au 2 ct2 Au 0.000E+00 0.000E+00 8.000E+00 0.00 136 - 4 Au 2 ct2 Mg 1.000E-03 0.000E+00 8.000E+00 0.00 115 - 5 Au 2 ct2 Mg 2.000E-03 0.000E+00 8.000E+00 0.00 116 - 6 Au 2 ct2 Mg 3.000E-03 0.000E+00 8.000E+00 0.00 117 - 7 Au 2 ct2 O 4.000E-03 0.000E+00 8.000E+00 0.00 123 - 8 Au 2 ct2 Mg 4.000E-03 0.000E+00 8.000E+00 0.00 118 - 9 Au 2 ct2 Au 4.000E-03 0.000E+00 8.000E+00 0.00 137 - 10 Au 2 ct2 Mg 5.000E-03 0.000E+00 8.000E+00 0.00 119 - 11 Au 2 ct2 O 8.000E-03 0.000E+00 8.000E+00 0.00 124 - 12 Au 2 ct2 Au 8.000E-03 0.000E+00 8.000E+00 0.00 138 - 13 Au 2 ct2 Au 1.200E-02 0.000E+00 8.000E+00 0.00 139 - 14 Au 2 ct2 O 1.300E-02 0.000E+00 8.000E+00 0.00 125 - 15 Au 2 ct2 Au 1.700E-02 0.000E+00 8.000E+00 0.00 140 - 16 Au 2 ct2 O 1.800E-02 0.000E+00 8.000E+00 0.00 126 - 17 Au 2 ct2 Au 2.200E-02 0.000E+00 8.000E+00 0.00 141 - 18 Au 2 ct2 O 2.400E-02 0.000E+00 8.000E+00 0.00 127 - 19 Au 3 ct2 O Au 0.000E+00 0.000E+00 8.000E+00 1 -2.0 0.00 340 - 20 Au 3 ct2 O Au 0.000E+00 0.000E+00 8.000E+00 1 -1.0 0.00 339 - 21 Au 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 -1 1.0 0.00 324 - 22 Au 3 ct2 O O 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 332 - 23 Au 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 322 - 24 Au 3 ct2 Mg Mg 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 317 - 25 Au 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 -1 2.0 0.00 325 - 26 Au 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 323 - 27 Au 3 ct2 Mg Mg 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 318 -------------------------------------------------------------------------------------------------- -Minimum cutoff radius for element O: 8.000000 -Minimum cutoff radius for element Mg: 8.000000 -Minimum cutoff radius for element Al: 8.000000 -Minimum cutoff radius for element Au: 8.000000 -Maximum cutoff radius (global) : 8.000000 -******************************************************************************* - -*** SETUP: SYMMETRY FUNCTION MEMORY ******************************************* - -Symmetry function derivatives memory table for element O : -------------------------------------------------------------------------------- -Relevant symmetry functions for neighbors with element: -- O: 19 of 53 ( 35.8 ) -- Mg: 28 of 53 ( 52.8 ) -- Al: 16 of 53 ( 30.2 ) -- Au: 10 of 53 ( 18.9 ) -------------------------------------------------------------------------------- -Symmetry function derivatives memory table for element Mg : -------------------------------------------------------------------------------- -Relevant symmetry functions for neighbors with element: -- O: 29 of 51 ( 56.9 ) -- Mg: 16 of 51 ( 31.4 ) -- Al: 11 of 51 ( 21.6 ) -- Au: 12 of 51 ( 23.5 ) -------------------------------------------------------------------------------- -Symmetry function derivatives memory table for element Al : -------------------------------------------------------------------------------- -Relevant symmetry functions for neighbors with element: -- O: 13 of 20 ( 65.0 ) -- Mg: 10 of 20 ( 50.0 ) -- Al: 0 of 20 ( 0.0 ) -- Au: 0 of 20 ( 0.0 ) -------------------------------------------------------------------------------- -Symmetry function derivatives memory table for element Au : -------------------------------------------------------------------------------- -Relevant symmetry functions for neighbors with element: -- O: 13 of 27 ( 48.1 ) -- Mg: 12 of 27 ( 44.4 ) -- Al: 0 of 27 ( 0.0 ) -- Au: 8 of 27 ( 29.6 ) -------------------------------------------------------------------------------- -******************************************************************************* - -*** SETUP: SYMMETRY FUNCTION CACHE ******************************************** - -Element O: in total 8 caches, used 18.25 times on average. -Element Mg: in total 8 caches, used 17.00 times on average. -Element Al: in total 4 caches, used 11.50 times on average. -Element Au: in total 6 caches, used 11.00 times on average. -******************************************************************************* - -*** SETUP: SYMMETRY FUNCTION GROUPS ******************************************* - -Abbreviations: --------------- -ind .... Symmetry function index. -ec ..... Central atom element. -tp ..... Symmetry function type. -sbtp ... Symmetry function subtype (e.g. cutoff type). -e1 ..... Neighbor 1 element. -e2 ..... Neighbor 2 element. -eta .... Gaussian width eta. -rs/rl... Shift distance of Gaussian or left cutoff radius for polynomial. -angl.... Left cutoff angle for polynomial. -angr.... Right cutoff angle for polynomial. -la ..... Angle prefactor lambda. -zeta ... Angle term exponent zeta. -rc ..... Cutoff radius / right cutoff radius for polynomial. -a ...... Free parameter alpha (e.g. cutoff alpha). -ln ..... Line number in settings file. -mi ..... Member index. -sfi .... Symmetry function index. -e ...... Recalculate exponential term. - -Short range atomic symmetry function groups element O : ----------------------------------------------------------------------------------------------------------- - ind ec tp sbtp e1 e2 eta rs/rl rc angl angr la zeta a ln mi sfi e ----------------------------------------------------------------------------------------------------------- - 1 O 2 ct2 O * * 8.000E+00 0.00 * * * - - - - - - 0.000E+00 0.000E+00 - - 100 1 1 - - - - - - 1.000E-03 0.000E+00 - - 101 2 5 - - - - - - 2.000E-03 0.000E+00 - - 102 3 6 - - - - - - 3.000E-03 0.000E+00 - - 103 4 7 - - - - - - 4.000E-03 0.000E+00 - - 104 5 9 - - - - - - 5.000E-03 0.000E+00 - - 105 6 12 - 2 O 2 ct2 Mg * * 8.000E+00 0.00 * * * - - - - - - 0.000E+00 0.000E+00 - - 86 1 2 - - - - - - 4.000E-03 0.000E+00 - - 87 2 10 - - - - - - 7.000E-03 0.000E+00 - - 88 3 14 - - - - - - 1.000E-02 0.000E+00 - - 89 4 17 - - - - - - 1.400E-02 0.000E+00 - - 90 5 20 - - - - - - 1.800E-02 0.000E+00 - - 91 6 22 - 3 O 2 ct2 Al * * 8.000E+00 0.00 * * * - - - - - - 0.000E+00 0.000E+00 - - 144 1 3 - - - - - - 3.000E-03 0.000E+00 - - 145 2 8 - - - - - - 5.000E-03 0.000E+00 - - 146 3 13 - - - - - - 8.000E-03 0.000E+00 - - 147 4 15 - - - - - - 1.100E-02 0.000E+00 - - 148 5 18 - - - - - - 1.400E-02 0.000E+00 - - 149 6 21 - 4 O 2 ct2 Au * * 8.000E+00 0.00 * * * - - - - - - 0.000E+00 0.000E+00 - - 129 1 4 - - - - - - 4.000E-03 0.000E+00 - - 130 2 11 - - - - - - 8.000E-03 0.000E+00 - - 131 3 16 - - - - - - 1.300E-02 0.000E+00 - - 132 4 19 - - - - - - 1.800E-02 0.000E+00 - - 133 5 23 - - - - - - 2.400E-02 0.000E+00 - - 134 6 24 - 5 O 3 ct2 O O * * 8.000E+00 * * 0.00 * * * * - - - - - - - 0.000E+00 0.000E+00 - -1 1.0 - 273 1 25 1 - - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 271 2 31 0 - - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 272 3 42 0 - 6 O 3 ct2 O Mg * * 8.000E+00 * * 0.00 * * * * - - - - - - - 0.000E+00 0.000E+00 - -1 1.0 - 252 1 26 1 - - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 248 2 32 0 - - - - - - - 0.000E+00 0.000E+00 - -1 2.0 - 253 3 37 0 - - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 249 4 43 0 - - - - - - - 0.000E+00 0.000E+00 - 1 4.0 - 250 5 50 0 - - - - - - - 0.000E+00 0.000E+00 - 1 8.0 - 251 6 53 0 - 7 O 3 ct2 O Al * * 8.000E+00 * * 0.00 * * * * - - - - - - - 0.000E+00 0.000E+00 - -1 1.0 - 277 1 27 1 - - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 275 2 33 0 - - - - - - - 0.000E+00 0.000E+00 - -1 2.0 - 278 3 38 0 - - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 276 4 44 0 - 8 O 3 ct2 Mg Mg * * 8.000E+00 * * 0.00 * * * * - - - - - - - 0.000E+00 0.000E+00 - -1 1.0 - 243 1 28 1 - - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 239 2 34 0 - - - - - - - 0.000E+00 0.000E+00 - -1 2.0 - 244 3 39 0 - - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 240 4 45 0 - - - - - - - 0.000E+00 0.000E+00 - -1 4.0 - 245 5 48 0 - - - - - - - 0.000E+00 0.000E+00 - 1 4.0 - 241 6 51 0 - 9 O 3 ct2 Mg Al * * 8.000E+00 * * 0.00 * * * * - - - - - - - 0.000E+00 0.000E+00 - -1 1.0 - 261 1 29 1 - - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 257 2 35 0 - - - - - - - 0.000E+00 0.000E+00 - -1 2.0 - 262 3 40 0 - - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 258 4 46 0 - - - - - - - 0.000E+00 0.000E+00 - -1 4.0 - 263 5 49 0 - - - - - - - 0.000E+00 0.000E+00 - 1 4.0 - 259 6 52 0 - 10 O 3 ct2 Mg Au * * 8.000E+00 * * 0.00 * * * * - - - - - - - 0.000E+00 0.000E+00 - -1 1.0 - 268 1 30 1 - - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 266 2 36 0 - - - - - - - 0.000E+00 0.000E+00 - -1 2.0 - 269 3 41 0 - - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 267 4 47 0 ----------------------------------------------------------------------------------------------------------- -Short range atomic symmetry function groups element Mg : ----------------------------------------------------------------------------------------------------------- - ind ec tp sbtp e1 e2 eta rs/rl rc angl angr la zeta a ln mi sfi e ----------------------------------------------------------------------------------------------------------- - 1 Mg 2 ct2 O * * 8.000E+00 0.00 * * * - - - - - - 0.000E+00 0.000E+00 - - 93 1 1 - - - - - - 4.000E-03 0.000E+00 - - 94 2 14 - - - - - - 7.000E-03 0.000E+00 - - 95 3 21 - - - - - - 1.000E-02 0.000E+00 - - 96 4 22 - - - - - - 1.400E-02 0.000E+00 - - 97 5 23 - - - - - - 1.800E-02 0.000E+00 - - 98 6 24 - 2 Mg 2 ct2 Mg * * 8.000E+00 0.00 * * * - - - - - - 0.000E+00 0.000E+00 - - 78 1 2 - - - - - - 1.000E-03 0.000E+00 - - 79 2 5 - - - - - - 2.000E-03 0.000E+00 - - 80 3 8 - - - - - - 3.000E-03 0.000E+00 - - 81 4 11 - - - - - - 4.000E-03 0.000E+00 - - 82 5 15 - - - - - - 5.000E-03 0.000E+00 - - 83 6 18 - 3 Mg 2 ct2 Al * * 8.000E+00 0.00 * * * - - - - - - 0.000E+00 0.000E+00 - - 165 1 3 - - - - - - 1.000E-03 0.000E+00 - - 166 2 6 - - - - - - 2.000E-03 0.000E+00 - - 167 3 9 - - - - - - 3.000E-03 0.000E+00 - - 168 4 12 - - - - - - 4.000E-03 0.000E+00 - - 169 5 16 - - - - - - 5.000E-03 0.000E+00 - - 170 6 19 - 4 Mg 2 ct2 Au * * 8.000E+00 0.00 * * * - - - - - - 0.000E+00 0.000E+00 - - 107 1 4 - - - - - - 1.000E-03 0.000E+00 - - 108 2 7 - - - - - - 2.000E-03 0.000E+00 - - 109 3 10 - - - - - - 3.000E-03 0.000E+00 - - 110 4 13 - - - - - - 4.000E-03 0.000E+00 - - 111 5 17 - - - - - - 5.000E-03 0.000E+00 - - 112 6 20 - 5 Mg 3 ct2 O O * * 8.000E+00 * * 0.00 * * * * - - - - - - - 0.000E+00 0.000E+00 - -1 1.0 - 210 1 25 1 - - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 206 2 30 0 - - - - - - - 0.000E+00 0.000E+00 - -1 2.0 - 211 3 35 0 - - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 207 4 38 0 - - - - - - - 0.000E+00 0.000E+00 - -1 4.0 - 212 5 43 0 - - - - - - - 0.000E+00 0.000E+00 - 1 4.0 - 208 6 44 0 - 6 Mg 3 ct2 O Mg * * 8.000E+00 * * 0.00 * * * * - - - - - - - 0.000E+00 0.000E+00 - -1 1.0 - 191 1 26 1 - - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 187 2 31 0 - - - - - - - 0.000E+00 0.000E+00 - -1 2.0 - 192 3 36 0 - - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 188 4 39 0 - - - - - - - 0.000E+00 0.000E+00 - 1 4.0 - 189 5 45 0 - - - - - - - 0.000E+00 0.000E+00 - 1 8.0 - 190 6 49 0 - 7 Mg 3 ct2 O Al * * 8.000E+00 * * 0.00 * * * * - - - - - - - 0.000E+00 0.000E+00 - -1 1.0 - 219 1 27 1 - - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 215 2 32 0 - - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 216 3 40 0 - - - - - - - 0.000E+00 0.000E+00 - 1 4.0 - 217 4 46 0 - - - - - - - 0.000E+00 0.000E+00 - 1 8.0 - 218 5 50 0 - 8 Mg 3 ct2 O Au * * 8.000E+00 * * 0.00 * * * * - - - - - - - 0.000E+00 0.000E+00 - -1 1.0 - 226 1 28 1 - - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 222 2 33 0 - - - - - - - 0.000E+00 0.000E+00 - -1 2.0 - 227 3 37 0 - - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 223 4 41 0 - - - - - - - 0.000E+00 0.000E+00 - 1 4.0 - 224 5 47 0 - - - - - - - 0.000E+00 0.000E+00 - 1 8.0 - 225 6 51 0 - 9 Mg 3 ct2 Mg Mg * * 8.000E+00 * * 0.00 * * * * - - - - - - - 0.000E+00 0.000E+00 - -1 1.0 - 184 1 29 1 - - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 180 2 34 0 - - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 181 3 42 0 - - - - - - - 0.000E+00 0.000E+00 - 1 4.0 - 182 4 48 0 ----------------------------------------------------------------------------------------------------------- -Short range atomic symmetry function groups element Al : ----------------------------------------------------------------------------------------------------------- - ind ec tp sbtp e1 e2 eta rs/rl rc angl angr la zeta a ln mi sfi e ----------------------------------------------------------------------------------------------------------- - 1 Al 2 ct2 O * * 8.000E+00 0.00 * * * - - - - - - 0.000E+00 0.000E+00 - - 151 1 1 - - - - - - 3.000E-03 0.000E+00 - - 152 2 5 - - - - - - 5.000E-03 0.000E+00 - - 153 3 8 - - - - - - 8.000E-03 0.000E+00 - - 154 4 10 - - - - - - 1.100E-02 0.000E+00 - - 155 5 11 - - - - - - 1.400E-02 0.000E+00 - - 156 6 12 - 2 Al 2 ct2 Mg * * 8.000E+00 0.00 * * * - - - - - - 0.000E+00 0.000E+00 - - 158 1 2 - - - - - - 1.000E-03 0.000E+00 - - 159 2 3 - - - - - - 2.000E-03 0.000E+00 - - 160 3 4 - - - - - - 3.000E-03 0.000E+00 - - 161 4 6 - - - - - - 4.000E-03 0.000E+00 - - 162 5 7 - - - - - - 5.000E-03 0.000E+00 - - 163 6 9 - 3 Al 3 ct2 O O * * 8.000E+00 * * 0.00 * * * * - - - - - - - 0.000E+00 0.000E+00 - -1 1.0 - 302 1 13 1 - - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 300 2 15 0 - - - - - - - 0.000E+00 0.000E+00 - -1 2.0 - 303 3 18 0 - - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 301 4 19 0 - 4 Al 3 ct2 O Mg * * 8.000E+00 * * 0.00 * * * * - - - - - - - 0.000E+00 0.000E+00 - -1 1.0 - 292 1 14 1 - - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 290 2 16 0 - - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 291 3 20 0 - 5 Al 3 ct2 Mg Mg * * 8.000E+00 * * 0.00 * * * * - - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 285 1 17 1 ----------------------------------------------------------------------------------------------------------- -Short range atomic symmetry function groups element Au : ----------------------------------------------------------------------------------------------------------- - ind ec tp sbtp e1 e2 eta rs/rl rc angl angr la zeta a ln mi sfi e ----------------------------------------------------------------------------------------------------------- - 1 Au 2 ct2 O * * 8.000E+00 0.00 * * * - - - - - - 0.000E+00 0.000E+00 - - 122 1 1 - - - - - - 4.000E-03 0.000E+00 - - 123 2 7 - - - - - - 8.000E-03 0.000E+00 - - 124 3 11 - - - - - - 1.300E-02 0.000E+00 - - 125 4 14 - - - - - - 1.800E-02 0.000E+00 - - 126 5 16 - - - - - - 2.400E-02 0.000E+00 - - 127 6 18 - 2 Au 2 ct2 Mg * * 8.000E+00 0.00 * * * - - - - - - 0.000E+00 0.000E+00 - - 114 1 2 - - - - - - 1.000E-03 0.000E+00 - - 115 2 4 - - - - - - 2.000E-03 0.000E+00 - - 116 3 5 - - - - - - 3.000E-03 0.000E+00 - - 117 4 6 - - - - - - 4.000E-03 0.000E+00 - - 118 5 8 - - - - - - 5.000E-03 0.000E+00 - - 119 6 10 - 3 Au 2 ct2 Au * * 8.000E+00 0.00 * * * - - - - - - 0.000E+00 0.000E+00 - - 136 1 3 - - - - - - 4.000E-03 0.000E+00 - - 137 2 9 - - - - - - 8.000E-03 0.000E+00 - - 138 3 12 - - - - - - 1.200E-02 0.000E+00 - - 139 4 13 - - - - - - 1.700E-02 0.000E+00 - - 140 5 15 - - - - - - 2.200E-02 0.000E+00 - - 141 6 17 - 4 Au 3 ct2 O O * * 8.000E+00 * * 0.00 * * * * - - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 332 1 22 1 - 5 Au 3 ct2 O Mg * * 8.000E+00 * * 0.00 * * * * - - - - - - - 0.000E+00 0.000E+00 - -1 1.0 - 324 1 21 1 - - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 322 2 23 0 - - - - - - - 0.000E+00 0.000E+00 - -1 2.0 - 325 3 25 0 - - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 323 4 26 0 - 6 Au 3 ct2 O Au * * 8.000E+00 * * 0.00 * * * * - - - - - - - 0.000E+00 0.000E+00 - 1 -2.0 - 340 1 19 1 - - - - - - - 0.000E+00 0.000E+00 - 1 -1.0 - 339 2 20 0 - 7 Au 3 ct2 Mg Mg * * 8.000E+00 * * 0.00 * * * * - - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 317 1 24 1 - - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 318 2 27 0 ----------------------------------------------------------------------------------------------------------- -******************************************************************************* - -*** SETUP: NEURAL NETWORKS **************************************************** - -Normalize neurons (all elements): 0 -------------------------------------------------------------------------------- -Atomic electronegativity NN for element O : -Number of weights : 1035 -Number of biases : 31 -Number of connections: 1066 -Architecture 53 15 15 1 -------------------------------------------------------------------------------- - 1 G t t l - 2 G t t - 3 G t t - 4 G t t - 5 G t t - 6 G t t - 7 G t t - 8 G t t - 9 G t t - 10 G t t - 11 G t t - 12 G t t - 13 G t t - 14 G t t - 15 G t t - 16 G - 17 G - 18 G - 19 G - 20 G - 21 G - 22 G - 23 G - 24 G - 25 G - 26 G - 27 G - 28 G - 29 G - 30 G - 31 G - 32 G - 33 G - 34 G - 35 G - 36 G - 37 G - 38 G - 39 G - 40 G - 41 G - 42 G - 43 G - 44 G - 45 G - 46 G - 47 G - 48 G - 49 G - 50 G - 51 G - 52 G - 53 G -------------------------------------------------------------------------------- -Atomic electronegativity NN for element Mg : -Number of weights : 1005 -Number of biases : 31 -Number of connections: 1036 -Architecture 51 15 15 1 -------------------------------------------------------------------------------- - 1 G t t l - 2 G t t - 3 G t t - 4 G t t - 5 G t t - 6 G t t - 7 G t t - 8 G t t - 9 G t t - 10 G t t - 11 G t t - 12 G t t - 13 G t t - 14 G t t - 15 G t t - 16 G - 17 G - 18 G - 19 G - 20 G - 21 G - 22 G - 23 G - 24 G - 25 G - 26 G - 27 G - 28 G - 29 G - 30 G - 31 G - 32 G - 33 G - 34 G - 35 G - 36 G - 37 G - 38 G - 39 G - 40 G - 41 G - 42 G - 43 G - 44 G - 45 G - 46 G - 47 G - 48 G - 49 G - 50 G - 51 G -------------------------------------------------------------------------------- -Atomic electronegativity NN for element Al : -Number of weights : 540 -Number of biases : 31 -Number of connections: 571 -Architecture 20 15 15 1 -------------------------------------------------------------------------------- - 1 G t t l - 2 G t t - 3 G t t - 4 G t t - 5 G t t - 6 G t t - 7 G t t - 8 G t t - 9 G t t - 10 G t t - 11 G t t - 12 G t t - 13 G t t - 14 G t t - 15 G t t - 16 G - 17 G - 18 G - 19 G - 20 G -------------------------------------------------------------------------------- -Atomic electronegativity NN for element Au : -Number of weights : 645 -Number of biases : 31 -Number of connections: 676 -Architecture 27 15 15 1 -------------------------------------------------------------------------------- - 1 G t t l - 2 G t t - 3 G t t - 4 G t t - 5 G t t - 6 G t t - 7 G t t - 8 G t t - 9 G t t - 10 G t t - 11 G t t - 12 G t t - 13 G t t - 14 G t t - 15 G t t - 16 G - 17 G - 18 G - 19 G - 20 G - 21 G - 22 G - 23 G - 24 G - 25 G - 26 G - 27 G -------------------------------------------------------------------------------- -Atomic short range NN for element O : -Number of weights : 1050 -Number of biases : 31 -Number of connections: 1081 -Architecture 54 15 15 1 -------------------------------------------------------------------------------- - 1 G t t l - 2 G t t - 3 G t t - 4 G t t - 5 G t t - 6 G t t - 7 G t t - 8 G t t - 9 G t t - 10 G t t - 11 G t t - 12 G t t - 13 G t t - 14 G t t - 15 G t t - 16 G - 17 G - 18 G - 19 G - 20 G - 21 G - 22 G - 23 G - 24 G - 25 G - 26 G - 27 G - 28 G - 29 G - 30 G - 31 G - 32 G - 33 G - 34 G - 35 G - 36 G - 37 G - 38 G - 39 G - 40 G - 41 G - 42 G - 43 G - 44 G - 45 G - 46 G - 47 G - 48 G - 49 G - 50 G - 51 G - 52 G - 53 G - 54 G -------------------------------------------------------------------------------- -Atomic short range NN for element Mg : -Number of weights : 1020 -Number of biases : 31 -Number of connections: 1051 -Architecture 52 15 15 1 -------------------------------------------------------------------------------- - 1 G t t l - 2 G t t - 3 G t t - 4 G t t - 5 G t t - 6 G t t - 7 G t t - 8 G t t - 9 G t t - 10 G t t - 11 G t t - 12 G t t - 13 G t t - 14 G t t - 15 G t t - 16 G - 17 G - 18 G - 19 G - 20 G - 21 G - 22 G - 23 G - 24 G - 25 G - 26 G - 27 G - 28 G - 29 G - 30 G - 31 G - 32 G - 33 G - 34 G - 35 G - 36 G - 37 G - 38 G - 39 G - 40 G - 41 G - 42 G - 43 G - 44 G - 45 G - 46 G - 47 G - 48 G - 49 G - 50 G - 51 G - 52 G -------------------------------------------------------------------------------- -Atomic short range NN for element Al : -Number of weights : 555 -Number of biases : 31 -Number of connections: 586 -Architecture 21 15 15 1 -------------------------------------------------------------------------------- - 1 G t t l - 2 G t t - 3 G t t - 4 G t t - 5 G t t - 6 G t t - 7 G t t - 8 G t t - 9 G t t - 10 G t t - 11 G t t - 12 G t t - 13 G t t - 14 G t t - 15 G t t - 16 G - 17 G - 18 G - 19 G - 20 G - 21 G -------------------------------------------------------------------------------- -Atomic short range NN for element Au : -Number of weights : 660 -Number of biases : 31 -Number of connections: 691 -Architecture 28 15 15 1 -------------------------------------------------------------------------------- - 1 G t t l - 2 G t t - 3 G t t - 4 G t t - 5 G t t - 6 G t t - 7 G t t - 8 G t t - 9 G t t - 10 G t t - 11 G t t - 12 G t t - 13 G t t - 14 G t t - 15 G t t - 16 G - 17 G - 18 G - 19 G - 20 G - 21 G - 22 G - 23 G - 24 G - 25 G - 26 G - 27 G - 28 G -------------------------------------------------------------------------------- -******************************************************************************* - -*** SETUP: SYMMETRY FUNCTION SCALING ****************************************** - -Equal scaling type for all symmetry functions: -Scaling type::ST_SCALECENTER (3) -Gs = Smin + (Smax - Smin) * (G - Gmean) / (Gmax - Gmin) -WARNING: Keyword "scale_min_short" not found. - Default value for Smin = 0.0. -WARNING: Keyword "scale_max_short" not found. - Default value for Smax = 1.0. -Smin = 0.000000 -Smax = 1.000000 -Symmetry function scaling statistics from file: nnp-data/scaling.data -------------------------------------------------------------------------------- - -Abbreviations: --------------- -ind ..... Symmetry function index. -min ..... Minimum symmetry function value. -max ..... Maximum symmetry function value. -mean .... Mean symmetry function value. -sigma ... Standard deviation of symmetry function values. -sf ...... Scaling factor for derivatives. -Smin .... Desired minimum scaled symmetry function value. -Smax .... Desired maximum scaled symmetry function value. -t ....... Scaling type. - -Scaling data for symmetry functions element O : -------------------------------------------------------------------------------- - ind min max mean sigma sf Smin Smax t -------------------------------------------------------------------------------- - 1 1.57E-01 2.80E-01 2.34E-01 0.00E+00 8.12E+00 0.00 1.00 3 - 2 3.79E-01 6.22E-01 5.46E-01 0.00E+00 4.12E+00 0.00 1.00 3 - 3 0.00E+00 2.05E-01 1.66E-02 0.00E+00 4.87E+00 0.00 1.00 3 - 4 0.00E+00 1.67E-01 1.16E-03 0.00E+00 5.98E+00 0.00 1.00 3 - 5 1.52E-01 2.71E-01 2.27E-01 0.00E+00 8.37E+00 0.00 1.00 3 - 6 1.47E-01 2.63E-01 2.19E-01 0.00E+00 8.62E+00 0.00 1.00 3 - 7 1.42E-01 2.55E-01 2.12E-01 0.00E+00 8.88E+00 0.00 1.00 3 - 8 0.00E+00 1.96E-01 1.57E-02 0.00E+00 5.11E+00 0.00 1.00 3 - 9 1.37E-01 2.47E-01 2.06E-01 0.00E+00 9.15E+00 0.00 1.00 3 - 10 3.54E-01 5.82E-01 5.10E-01 0.00E+00 4.37E+00 0.00 1.00 3 - 11 0.00E+00 1.61E-01 1.05E-03 0.00E+00 6.20E+00 0.00 1.00 3 - 12 1.33E-01 2.39E-01 1.99E-01 0.00E+00 9.43E+00 0.00 1.00 3 - 13 0.00E+00 1.90E-01 1.52E-02 0.00E+00 5.27E+00 0.00 1.00 3 - 14 3.36E-01 5.54E-01 4.85E-01 0.00E+00 4.58E+00 0.00 1.00 3 - 15 0.00E+00 1.81E-01 1.45E-02 0.00E+00 5.52E+00 0.00 1.00 3 - 16 0.00E+00 1.55E-01 9.47E-04 0.00E+00 6.44E+00 0.00 1.00 3 - 17 3.19E-01 5.28E-01 4.61E-01 0.00E+00 4.79E+00 0.00 1.00 3 - 18 0.00E+00 1.73E-01 1.37E-02 0.00E+00 5.78E+00 0.00 1.00 3 - 19 0.00E+00 1.48E-01 8.40E-04 0.00E+00 6.74E+00 0.00 1.00 3 - 20 2.98E-01 4.95E-01 4.31E-01 0.00E+00 5.08E+00 0.00 1.00 3 - 21 0.00E+00 1.65E-01 1.31E-02 0.00E+00 6.05E+00 0.00 1.00 3 - 22 2.78E-01 4.64E-01 4.03E-01 0.00E+00 5.38E+00 0.00 1.00 3 - 23 0.00E+00 1.42E-01 7.47E-04 0.00E+00 7.06E+00 0.00 1.00 3 - 24 0.00E+00 1.34E-01 6.52E-04 0.00E+00 7.46E+00 0.00 1.00 3 - 25 4.58E-05 1.53E-04 1.06E-04 0.00E+00 9.33E+03 0.00 1.00 3 - 26 6.81E-04 1.73E-03 1.35E-03 0.00E+00 9.49E+02 0.00 1.00 3 - 27 0.00E+00 5.81E-04 4.36E-05 0.00E+00 1.72E+03 0.00 1.00 3 - 28 6.88E-04 3.09E-03 2.09E-03 0.00E+00 4.16E+02 0.00 1.00 3 - 29 0.00E+00 1.98E-03 1.40E-04 0.00E+00 5.06E+02 0.00 1.00 3 - 30 0.00E+00 2.86E-03 6.89E-06 0.00E+00 3.50E+02 0.00 1.00 3 - 31 1.41E-04 4.59E-04 3.18E-04 0.00E+00 3.15E+03 0.00 1.00 3 - 32 3.88E-03 9.57E-03 7.51E-03 0.00E+00 1.76E+02 0.00 1.00 3 - 33 0.00E+00 3.17E-03 2.42E-04 0.00E+00 3.15E+02 0.00 1.00 3 - 34 7.24E-04 3.19E-03 2.19E-03 0.00E+00 4.05E+02 0.00 1.00 3 - 35 0.00E+00 2.02E-03 1.46E-04 0.00E+00 4.96E+02 0.00 1.00 3 - 36 0.00E+00 2.85E-03 8.77E-06 0.00E+00 3.51E+02 0.00 1.00 3 - 37 1.08E-04 2.99E-04 2.27E-04 0.00E+00 5.26E+03 0.00 1.00 3 - 38 0.00E+00 1.00E-04 7.40E-06 0.00E+00 9.99E+03 0.00 1.00 3 - 39 3.38E-04 1.53E-03 1.04E-03 0.00E+00 8.36E+02 0.00 1.00 3 - 40 0.00E+00 9.86E-04 6.91E-05 0.00E+00 1.01E+03 0.00 1.00 3 - 41 0.00E+00 1.45E-03 3.25E-06 0.00E+00 6.89E+02 0.00 1.00 3 - 42 1.06E-04 3.44E-04 2.39E-04 0.00E+00 4.20E+03 0.00 1.00 3 - 43 3.31E-03 8.13E-03 6.39E-03 0.00E+00 2.08E+02 0.00 1.00 3 - 44 0.00E+00 2.70E-03 2.06E-04 0.00E+00 3.71E+02 0.00 1.00 3 - 45 3.76E-04 1.64E-03 1.13E-03 0.00E+00 7.92E+02 0.00 1.00 3 - 46 0.00E+00 1.03E-03 7.59E-05 0.00E+00 9.75E+02 0.00 1.00 3 - 47 0.00E+00 1.44E-03 5.14E-06 0.00E+00 6.93E+02 0.00 1.00 3 - 48 8.32E-05 3.82E-04 2.58E-04 0.00E+00 3.35E+03 0.00 1.00 3 - 49 0.00E+00 2.48E-04 1.72E-05 0.00E+00 4.04E+03 0.00 1.00 3 - 50 2.42E-03 5.91E-03 4.65E-03 0.00E+00 2.86E+02 0.00 1.00 3 - 51 1.08E-04 4.64E-04 3.22E-04 0.00E+00 2.81E+03 0.00 1.00 3 - 52 0.00E+00 2.74E-04 2.17E-05 0.00E+00 3.65E+03 0.00 1.00 3 - 53 1.29E-03 3.15E-03 2.48E-03 0.00E+00 5.37E+02 0.00 1.00 3 -------------------------------------------------------------------------------- -Scaling data for symmetry functions element Mg : -------------------------------------------------------------------------------- - ind min max mean sigma sf Smin Smax t -------------------------------------------------------------------------------- - 1 4.65E-01 6.23E-01 5.61E-01 0.00E+00 6.35E+00 0.00 1.00 3 - 2 1.20E-01 2.78E-01 2.26E-01 0.00E+00 6.31E+00 0.00 1.00 3 - 3 0.00E+00 5.23E-02 7.52E-03 0.00E+00 1.91E+01 0.00 1.00 3 - 4 0.00E+00 8.23E-02 1.28E-03 0.00E+00 1.21E+01 0.00 1.00 3 - 5 1.16E-01 2.70E-01 2.19E-01 0.00E+00 6.51E+00 0.00 1.00 3 - 6 0.00E+00 5.07E-02 7.28E-03 0.00E+00 1.97E+01 0.00 1.00 3 - 7 0.00E+00 8.08E-02 1.24E-03 0.00E+00 1.24E+01 0.00 1.00 3 - 8 1.12E-01 2.61E-01 2.12E-01 0.00E+00 6.72E+00 0.00 1.00 3 - 9 0.00E+00 4.92E-02 7.05E-03 0.00E+00 2.03E+01 0.00 1.00 3 - 10 0.00E+00 7.93E-02 1.21E-03 0.00E+00 1.26E+01 0.00 1.00 3 - 11 1.09E-01 2.53E-01 2.05E-01 0.00E+00 6.93E+00 0.00 1.00 3 - 12 0.00E+00 4.77E-02 6.82E-03 0.00E+00 2.10E+01 0.00 1.00 3 - 13 0.00E+00 7.78E-02 1.17E-03 0.00E+00 1.29E+01 0.00 1.00 3 - 14 4.34E-01 5.83E-01 5.24E-01 0.00E+00 6.71E+00 0.00 1.00 3 - 15 1.05E-01 2.45E-01 1.98E-01 0.00E+00 7.15E+00 0.00 1.00 3 - 16 0.00E+00 4.62E-02 6.60E-03 0.00E+00 2.16E+01 0.00 1.00 3 - 17 0.00E+00 7.63E-02 1.13E-03 0.00E+00 1.31E+01 0.00 1.00 3 - 18 1.02E-01 2.37E-01 1.92E-01 0.00E+00 7.37E+00 0.00 1.00 3 - 19 0.00E+00 4.48E-02 6.39E-03 0.00E+00 2.23E+01 0.00 1.00 3 - 20 0.00E+00 7.49E-02 1.10E-03 0.00E+00 1.34E+01 0.00 1.00 3 - 21 4.12E-01 5.55E-01 4.98E-01 0.00E+00 7.00E+00 0.00 1.00 3 - 22 3.91E-01 5.29E-01 4.74E-01 0.00E+00 7.29E+00 0.00 1.00 3 - 23 3.65E-01 4.95E-01 4.43E-01 0.00E+00 7.69E+00 0.00 1.00 3 - 24 3.41E-01 4.64E-01 4.15E-01 0.00E+00 8.12E+00 0.00 1.00 3 - 25 1.30E-03 3.07E-03 2.23E-03 0.00E+00 5.65E+02 0.00 1.00 3 - 26 6.58E-04 1.75E-03 1.34E-03 0.00E+00 9.18E+02 0.00 1.00 3 - 27 0.00E+00 3.44E-04 4.49E-05 0.00E+00 2.91E+03 0.00 1.00 3 - 28 0.00E+00 5.37E-04 3.40E-06 0.00E+00 1.86E+03 0.00 1.00 3 - 29 1.59E-05 1.50E-04 9.83E-05 0.00E+00 7.45E+03 0.00 1.00 3 - 30 1.38E-03 3.20E-03 2.33E-03 0.00E+00 5.50E+02 0.00 1.00 3 - 31 3.78E-03 9.62E-03 7.47E-03 0.00E+00 1.71E+02 0.00 1.00 3 - 32 0.00E+00 1.85E-03 2.49E-04 0.00E+00 5.39E+02 0.00 1.00 3 - 33 0.00E+00 1.67E-03 1.27E-05 0.00E+00 5.99E+02 0.00 1.00 3 - 34 4.86E-05 4.51E-04 2.95E-04 0.00E+00 2.49E+03 0.00 1.00 3 - 35 6.41E-04 1.52E-03 1.10E-03 0.00E+00 1.13E+03 0.00 1.00 3 - 36 1.04E-04 3.03E-04 2.26E-04 0.00E+00 5.04E+03 0.00 1.00 3 - 37 0.00E+00 2.63E-04 1.02E-06 0.00E+00 3.80E+03 0.00 1.00 3 - 38 7.10E-04 1.65E-03 1.20E-03 0.00E+00 1.07E+03 0.00 1.00 3 - 39 3.22E-03 8.17E-03 6.36E-03 0.00E+00 2.02E+02 0.00 1.00 3 - 40 0.00E+00 1.58E-03 2.12E-04 0.00E+00 6.35E+02 0.00 1.00 3 - 41 0.00E+00 1.45E-03 1.03E-05 0.00E+00 6.89E+02 0.00 1.00 3 - 42 3.66E-05 3.38E-04 2.21E-04 0.00E+00 3.31E+03 0.00 1.00 3 - 43 1.56E-04 3.80E-04 2.74E-04 0.00E+00 4.48E+03 0.00 1.00 3 - 44 1.98E-04 4.62E-04 3.42E-04 0.00E+00 3.79E+03 0.00 1.00 3 - 45 2.35E-03 5.94E-03 4.62E-03 0.00E+00 2.79E+02 0.00 1.00 3 - 46 0.00E+00 1.14E-03 1.54E-04 0.00E+00 8.73E+02 0.00 1.00 3 - 47 0.00E+00 1.12E-03 7.19E-06 0.00E+00 8.90E+02 0.00 1.00 3 - 48 2.04E-05 1.90E-04 1.24E-04 0.00E+00 5.88E+03 0.00 1.00 3 - 49 1.26E-03 3.17E-03 2.47E-03 0.00E+00 5.25E+02 0.00 1.00 3 - 50 0.00E+00 6.11E-04 8.23E-05 0.00E+00 1.64E+03 0.00 1.00 3 - 51 0.00E+00 6.98E-04 3.78E-06 0.00E+00 1.43E+03 0.00 1.00 3 -------------------------------------------------------------------------------- -Scaling data for symmetry functions element Al : -------------------------------------------------------------------------------- - ind min max mean sigma sf Smin Smax t -------------------------------------------------------------------------------- - 1 5.77E-01 6.17E-01 5.97E-01 0.00E+00 2.53E+01 0.00 1.00 3 - 2 2.51E-01 2.77E-01 2.63E-01 0.00E+00 3.81E+01 0.00 1.00 3 - 3 2.43E-01 2.68E-01 2.55E-01 0.00E+00 3.90E+01 0.00 1.00 3 - 4 2.35E-01 2.60E-01 2.47E-01 0.00E+00 3.99E+01 0.00 1.00 3 - 5 5.48E-01 5.87E-01 5.67E-01 0.00E+00 2.56E+01 0.00 1.00 3 - 6 2.27E-01 2.52E-01 2.39E-01 0.00E+00 4.09E+01 0.00 1.00 3 - 7 2.20E-01 2.44E-01 2.31E-01 0.00E+00 4.18E+01 0.00 1.00 3 - 8 5.29E-01 5.67E-01 5.48E-01 0.00E+00 2.59E+01 0.00 1.00 3 - 9 2.13E-01 2.36E-01 2.24E-01 0.00E+00 4.28E+01 0.00 1.00 3 - 10 5.02E-01 5.40E-01 5.21E-01 0.00E+00 2.63E+01 0.00 1.00 3 - 11 4.77E-01 5.14E-01 4.95E-01 0.00E+00 2.68E+01 0.00 1.00 3 - 12 4.53E-01 4.89E-01 4.71E-01 0.00E+00 2.72E+01 0.00 1.00 3 - 13 2.14E-03 2.92E-03 2.51E-03 0.00E+00 1.28E+03 0.00 1.00 3 - 14 1.45E-03 1.71E-03 1.57E-03 0.00E+00 3.86E+03 0.00 1.00 3 - 15 2.26E-03 3.05E-03 2.64E-03 0.00E+00 1.25E+03 0.00 1.00 3 - 16 8.08E-03 9.37E-03 8.74E-03 0.00E+00 7.75E+02 0.00 1.00 3 - 17 3.30E-04 4.43E-04 3.82E-04 0.00E+00 8.83E+03 0.00 1.00 3 - 18 1.06E-03 1.45E-03 1.24E-03 0.00E+00 2.58E+03 0.00 1.00 3 - 19 1.17E-03 1.58E-03 1.37E-03 0.00E+00 2.46E+03 0.00 1.00 3 - 20 6.88E-03 7.97E-03 7.43E-03 0.00E+00 9.19E+02 0.00 1.00 3 -------------------------------------------------------------------------------- -Scaling data for symmetry functions element Au : -------------------------------------------------------------------------------- - ind min max mean sigma sf Smin Smax t -------------------------------------------------------------------------------- - 1 0.00E+00 1.95E-01 3.12E-02 0.00E+00 5.12E+00 0.00 1.00 3 - 2 0.00E+00 1.75E-01 3.37E-02 0.00E+00 5.71E+00 0.00 1.00 3 - 3 1.59E-02 1.21E-01 5.33E-02 0.00E+00 9.47E+00 0.00 1.00 3 - 4 0.00E+00 1.71E-01 3.27E-02 0.00E+00 5.85E+00 0.00 1.00 3 - 5 0.00E+00 1.67E-01 3.17E-02 0.00E+00 6.00E+00 0.00 1.00 3 - 6 0.00E+00 1.62E-01 3.07E-02 0.00E+00 6.16E+00 0.00 1.00 3 - 7 0.00E+00 1.85E-01 2.82E-02 0.00E+00 5.40E+00 0.00 1.00 3 - 8 0.00E+00 1.58E-01 2.98E-02 0.00E+00 6.32E+00 0.00 1.00 3 - 9 1.38E-02 1.15E-01 4.86E-02 0.00E+00 9.87E+00 0.00 1.00 3 - 10 0.00E+00 1.54E-01 2.89E-02 0.00E+00 6.48E+00 0.00 1.00 3 - 11 0.00E+00 1.76E-01 2.56E-02 0.00E+00 5.69E+00 0.00 1.00 3 - 12 1.19E-02 1.09E-01 4.43E-02 0.00E+00 1.03E+01 0.00 1.00 3 - 13 1.04E-02 1.03E-01 4.04E-02 0.00E+00 1.07E+01 0.00 1.00 3 - 14 0.00E+00 1.65E-01 2.27E-02 0.00E+00 6.06E+00 0.00 1.00 3 - 15 8.69E-03 9.67E-02 3.61E-02 0.00E+00 1.14E+01 0.00 1.00 3 - 16 0.00E+00 1.55E-01 2.02E-02 0.00E+00 6.44E+00 0.00 1.00 3 - 17 7.28E-03 9.05E-02 3.22E-02 0.00E+00 1.20E+01 0.00 1.00 3 - 18 0.00E+00 1.45E-01 1.76E-02 0.00E+00 6.92E+00 0.00 1.00 3 - 19 0.00E+00 9.89E-01 1.25E-04 0.00E+00 1.01E+00 0.00 1.00 3 - 20 0.00E+00 5.61E-04 6.98E-06 0.00E+00 1.78E+03 0.00 1.00 3 - 21 0.00E+00 1.19E-03 6.04E-05 0.00E+00 8.39E+02 0.00 1.00 3 - 22 0.00E+00 1.58E-04 7.94E-06 0.00E+00 6.34E+03 0.00 1.00 3 - 23 0.00E+00 5.02E-03 3.62E-04 0.00E+00 1.99E+02 0.00 1.00 3 - 24 0.00E+00 2.36E-04 1.36E-05 0.00E+00 4.23E+03 0.00 1.00 3 - 25 0.00E+00 2.36E-04 8.92E-06 0.00E+00 4.24E+03 0.00 1.00 3 - 26 0.00E+00 4.07E-03 3.11E-04 0.00E+00 2.46E+02 0.00 1.00 3 - 27 0.00E+00 1.63E-04 1.01E-05 0.00E+00 6.12E+03 0.00 1.00 3 -------------------------------------------------------------------------------- -******************************************************************************* - -*** SETUP: SYMMETRY FUNCTION STATISTICS *************************************** - -Equal symmetry function statistics for all elements. -Collect min/max/mean/sigma : 0 -Collect extrapolation warnings : 1 -Write extrapolation warnings immediately to stderr: 0 -Halt on any extrapolation warning : 0 -******************************************************************************* - -*** SETUP: NEURAL NETWORK WEIGHTS ********************************************* - -Electronegativity weight file name format: nnp-data/weightse.%03zu.data -Setting weights for element O from file: nnp-data/weightse.008.data -Setting weights for element Mg from file: nnp-data/weightse.012.data -Setting weights for element Al from file: nnp-data/weightse.013.data -Setting weights for element Au from file: nnp-data/weightse.079.data -Short range weight file name format: nnp-data/weights.%03zu.data -Setting weights for element O from file: nnp-data/weights.008.data -Setting weights for element Mg from file: nnp-data/weights.012.data -Setting weights for element Al from file: nnp-data/weights.013.data -Setting weights for element Au from file: nnp-data/weights.079.data -******************************************************************************* - -*** SETUP: LAMMPS INTERFACE *************************************************** - -Individual extrapolation warnings will be shown. -Extrapolation warning summary will be shown every 10 timesteps. -The simulation will be stopped when 1000000 extrapolation warnings are exceeded. -Extrapolation warnings are accumulated over all time steps. -------------------------------------------------------------------------------- -CAUTION: If the LAMMPS unit system differs from the one used - during NN training, appropriate conversion factors - must be provided (see keywords cflength and cfenergy). - -Length unit conversion factor: 1.0000000000000000E+00 -Energy unit conversion factor: 1.0000000000000000E+00 - -Checking consistency of cutoff radii (in LAMMPS units): -LAMMPS Cutoff (via pair_coeff) : 8.010E+00 -Maximum symmetry function cutoff: 8.000E+00 -Cutoff radii are consistent. -------------------------------------------------------------------------------- -Element mapping string from LAMMPS to n2p2: "1:O,2:Mg,3:Al,4:Au" - -CAUTION: Please ensure that this mapping between LAMMPS - atom types and NNP elements is consistent: - ---------------------------- -LAMMPS type | NNP element ---------------------------- - 1 <-> O ( 8) - 2 <-> Mg ( 12) - 3 <-> Al ( 13) - 4 <-> Au ( 79) ---------------------------- - -NNP setup for LAMMPS completed. -******************************************************************************* -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 8.01 - ghost atom cutoff = 8.01 - binsize = 4.005, bins = 5 5 13 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair nnp, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard - (2) fix nnp, perpetual - attributes: full, newton off, ghost - pair build: full/bin/ghost - stencil: full/ghost/bin/3d - bin: standard -WARNING: Structure 0 Atom 0 : 1 neighbors. -Atom 0 (Au) chi: 1.25471471E+00 -Atom 1 (Au) chi: 1.29070142E+00 -Atom 2 ( O) chi: 5.82485715E+00 -Atom 3 ( O) chi: 6.56287110E+00 -Atom 4 (Mg) chi: -4.60376968E+00 -Atom 5 ( O) chi: 6.54549954E+00 -Atom 6 ( O) chi: 6.55123306E+00 -Atom 7 (Mg) chi: -3.96766886E+00 -Atom 8 (Mg) chi: -4.58090247E+00 -Atom 9 (Mg) chi: -3.89886604E+00 -Atom 10 ( O) chi: 6.55375543E+00 -Atom 11 (Mg) chi: -4.81186189E+00 -Atom 12 ( O) chi: 6.56849355E+00 -Atom 13 (Mg) chi: -4.73406116E+00 -Atom 14 (Mg) chi: -4.79986159E+00 -Atom 15 ( O) chi: 6.54013276E+00 -Atom 16 (Mg) chi: -4.16601563E+00 -Atom 17 ( O) chi: 6.55805423E+00 -Atom 18 (Mg) chi: -4.31669771E+00 -Atom 19 ( O) chi: 6.51095031E+00 -Atom 20 (Mg) chi: -3.41145322E+00 -Atom 21 (Mg) chi: -3.57085493E+00 -Atom 22 (Mg) chi: -3.56406796E+00 -Atom 23 ( O) chi: 5.83026013E+00 -Atom 24 (Mg) chi: -3.49235461E+00 -Atom 25 ( O) chi: 5.81162891E+00 -Atom 26 ( O) chi: 5.82039553E+00 -Atom 27 ( O) chi: 5.83491908E+00 -Atom 28 (Mg) chi: -3.45899741E+00 -Atom 29 ( O) chi: 5.80542344E+00 -Atom 30 ( O) chi: 5.86325585E+00 -Atom 31 (Mg) chi: -3.57860584E+00 -Atom 32 ( O) chi: 5.88034992E+00 -Atom 33 (Mg) chi: -3.41756216E+00 -Atom 34 ( O) chi: 5.83606444E+00 -Atom 35 (Mg) chi: -3.53246594E+00 -Atom 36 ( O) chi: 5.82231273E+00 -Atom 37 (Mg) chi: -3.57164516E+00 -Atom 38 ( O) chi: 5.84180216E+00 -Atom 39 (Mg) chi: -3.52155941E+00 -Atom 40 ( O) chi: 5.80232986E+00 -Atom 41 (Mg) chi: -3.47506674E+00 -Atom 42 ( O) chi: 5.80504839E+00 -Atom 43 (Mg) chi: -3.48678097E+00 -Atom 44 (Mg) chi: -3.46842566E+00 -Atom 45 ( O) chi: 5.82719702E+00 -Atom 46 (Mg) chi: -3.60250637E+00 -Atom 47 ( O) chi: 5.83346523E+00 -Atom 48 ( O) chi: 5.86746946E+00 -Atom 49 (Mg) chi: -3.42979674E+00 -Atom 50 (Mg) chi: -3.46696650E+00 -Atom 51 (Mg) chi: -3.49800507E+00 -Atom 52 ( O) chi: 5.85519667E+00 -Atom 53 ( O) chi: 5.86824031E+00 -Atom 54 (Mg) chi: -3.56861760E+00 -Atom 55 ( O) chi: 5.81116471E+00 -Atom 56 (Mg) chi: -3.48615935E+00 -Atom 57 ( O) chi: 5.75377524E+00 -Atom 58 (Mg) chi: -3.60318432E+00 -Atom 59 ( O) chi: 5.72098287E+00 -Atom 60 (Mg) chi: -3.67232806E+00 -Atom 61 ( O) chi: 5.74058701E+00 -Atom 62 ( O) chi: 5.27757457E+00 -Atom 63 (Mg) chi: -3.57490705E+00 -Atom 64 ( O) chi: 5.73137600E+00 -Atom 65 (Mg) chi: -3.49692417E+00 -Atom 66 (Mg) chi: -3.60314482E+00 -Atom 67 ( O) chi: 5.71668529E+00 -Atom 68 ( O) chi: 5.76670364E+00 -Atom 69 ( O) chi: 5.26875358E+00 -Atom 70 ( O) chi: 5.26606196E+00 -Atom 71 (Mg) chi: -3.58089748E+00 -Atom 72 (Mg) chi: -3.62648390E+00 -Atom 73 (Mg) chi: -3.55793488E+00 -Atom 74 (Al) chi: 6.68403620E-01 -Atom 75 ( O) chi: 4.96924578E+00 -Atom 76 (Mg) chi: -3.51612758E+00 -Atom 77 ( O) chi: 5.30961342E+00 -Atom 78 (Mg) chi: -3.52320539E+00 -Atom 79 ( O) chi: 5.30538663E+00 -Atom 80 (Al) chi: 6.73423066E-01 -Atom 81 ( O) chi: 5.03013091E+00 -Atom 82 (Mg) chi: -3.48294431E+00 -Atom 83 (Mg) chi: -3.50049122E+00 -Atom 84 ( O) chi: 5.31173833E+00 -Atom 85 ( O) chi: 5.27750183E+00 -Atom 86 (Mg) chi: -3.53648591E+00 -Atom 87 (Al) chi: 6.75949132E-01 -Atom 88 (Mg) chi: -3.54114898E+00 -Atom 89 ( O) chi: 5.32470066E+00 -Atom 90 ( O) chi: 5.28488417E+00 -Atom 91 ( O) chi: 4.96149567E+00 -Atom 92 (Mg) chi: -4.29073673E+00 -Atom 93 (Mg) chi: -4.55424378E+00 -Atom 94 (Mg) chi: -4.45562219E+00 -Atom 95 ( O) chi: 6.43143413E+00 -Atom 96 ( O) chi: 5.94422185E+00 -Atom 97 ( O) chi: 6.46246223E+00 -Atom 98 (Mg) chi: -4.48767005E+00 -Atom 99 ( O) chi: 6.47172191E+00 -Atom 100 (Mg) chi: -4.30855886E+00 -Atom 101 ( O) chi: 5.87146044E+00 -Atom 102 ( O) chi: 6.43228267E+00 -Atom 103 (Mg) chi: -4.48470979E+00 -Atom 104 (Mg) chi: -4.42359988E+00 -Atom 105 ( O) chi: 6.41033166E+00 -Atom 106 (Mg) chi: -4.39461350E+00 -Atom 107 ( O) chi: 6.44161010E+00 -Atom 108 ( O) chi: 5.91167278E+00 -Atom 109 (Mg) chi: -4.27182459E+00 -Atom 0 (Au) energy: 5.87373652E-04 -Atom 1 (Au) energy: -1.52329937E-02 -Atom 2 ( O) energy: 1.21779174E-02 -Atom 3 ( O) energy: 1.35966083E-02 -Atom 4 (Mg) energy: 2.79978259E-03 -Atom 5 ( O) energy: 1.69747832E-02 -Atom 6 ( O) energy: 1.65918180E-02 -Atom 7 (Mg) energy: 9.52982302E-04 -Atom 8 (Mg) energy: 3.86591437E-03 -Atom 9 (Mg) energy: 1.83136240E-03 -Atom 10 ( O) energy: 1.71603482E-02 -Atom 11 (Mg) energy: -8.44331315E-04 -Atom 12 ( O) energy: 1.86226419E-02 -Atom 13 (Mg) energy: -3.03615237E-03 -Atom 14 (Mg) energy: -1.50296518E-03 -Atom 15 ( O) energy: 2.00266208E-02 -Atom 16 (Mg) energy: 4.73649647E-03 -Atom 17 ( O) energy: 1.79655321E-02 -Atom 18 (Mg) energy: -3.49664173E-04 -Atom 19 ( O) energy: 2.17717778E-02 -Atom 20 (Mg) energy: 1.56630318E-03 -Atom 21 (Mg) energy: -7.82027394E-03 -Atom 22 (Mg) energy: -7.67791852E-03 -Atom 23 ( O) energy: -7.49628526E-03 -Atom 24 (Mg) energy: -2.43789511E-03 -Atom 25 ( O) energy: -6.22271301E-03 -Atom 26 ( O) energy: -7.96606235E-03 -Atom 27 ( O) energy: -8.32258625E-03 -Atom 28 (Mg) energy: -1.14613437E-03 -Atom 29 ( O) energy: -1.37254393E-03 -Atom 30 ( O) energy: -1.57475331E-02 -Atom 31 (Mg) energy: -8.26927056E-03 -Atom 32 ( O) energy: -1.91389028E-02 -Atom 33 (Mg) energy: 1.65836227E-03 -Atom 34 ( O) energy: -9.21897789E-03 -Atom 35 (Mg) energy: -5.88358991E-03 -Atom 36 ( O) energy: -7.42198624E-03 -Atom 37 (Mg) energy: -8.11068071E-03 -Atom 38 ( O) energy: -1.21334129E-02 -Atom 39 (Mg) energy: -4.26080099E-03 -Atom 40 ( O) energy: -3.32268768E-03 -Atom 41 (Mg) energy: -2.19693898E-03 -Atom 42 ( O) energy: -2.77070871E-03 -Atom 43 (Mg) energy: -2.73070363E-03 -Atom 44 (Mg) energy: -1.86777425E-03 -Atom 45 ( O) energy: -9.20757123E-03 -Atom 46 (Mg) energy: -9.61283006E-03 -Atom 47 ( O) energy: -1.01005053E-02 -Atom 48 ( O) energy: -1.77018541E-02 -Atom 49 (Mg) energy: 6.57306809E-04 -Atom 50 (Mg) energy: -1.72111914E-03 -Atom 51 (Mg) energy: -3.26479187E-03 -Atom 52 ( O) energy: -1.29795386E-02 -Atom 53 ( O) energy: -1.73584971E-02 -Atom 54 (Mg) energy: -7.07615737E-03 -Atom 55 ( O) energy: -4.01408277E-03 -Atom 56 (Mg) energy: -2.46871696E-04 -Atom 57 ( O) energy: -8.04228894E-03 -Atom 58 (Mg) energy: -1.19085555E-03 -Atom 59 ( O) energy: -3.90492055E-03 -Atom 60 (Mg) energy: -5.33909672E-03 -Atom 61 ( O) energy: -8.61028851E-03 -Atom 62 ( O) energy: -1.38867116E-02 -Atom 63 (Mg) energy: -7.48683885E-03 -Atom 64 ( O) energy: -1.88315231E-03 -Atom 65 (Mg) energy: 6.42035512E-03 -Atom 66 (Mg) energy: 2.10343452E-04 -Atom 67 ( O) energy: -1.28869328E-03 -Atom 68 ( O) energy: -6.38184860E-03 -Atom 69 ( O) energy: -1.33351054E-02 -Atom 70 ( O) energy: -5.26134324E-03 -Atom 71 (Mg) energy: 1.03397442E-03 -Atom 72 (Mg) energy: -2.81693653E-03 -Atom 73 (Mg) energy: -5.37043471E-03 -Atom 74 (Al) energy: 6.43774406E-03 -Atom 75 ( O) energy: -4.17011945E-02 -Atom 76 (Mg) energy: -4.60986212E-03 -Atom 77 ( O) energy: -2.92490257E-03 -Atom 78 (Mg) energy: -3.91930749E-03 -Atom 79 ( O) energy: -1.12571108E-02 -Atom 80 (Al) energy: 6.29425604E-03 -Atom 81 ( O) energy: -3.95318695E-02 -Atom 82 (Mg) energy: -1.95239457E-03 -Atom 83 (Mg) energy: -1.29158889E-03 -Atom 84 ( O) energy: -8.77867137E-03 -Atom 85 ( O) energy: -9.31604232E-03 -Atom 86 (Mg) energy: -3.12911744E-03 -Atom 87 (Al) energy: 7.08330050E-03 -Atom 88 (Mg) energy: -5.68382681E-03 -Atom 89 ( O) energy: -1.49781416E-02 -Atom 90 ( O) energy: -6.41744486E-03 -Atom 91 ( O) energy: -3.74379933E-02 -Atom 92 (Mg) energy: -4.78161872E-03 -Atom 93 (Mg) energy: -5.42995721E-03 -Atom 94 (Mg) energy: -4.75339719E-04 -Atom 95 ( O) energy: 2.35431647E-02 -Atom 96 ( O) energy: 2.13043838E-02 -Atom 97 ( O) energy: 2.28106468E-02 -Atom 98 (Mg) energy: -2.40929348E-03 -Atom 99 ( O) energy: 1.86518321E-02 -Atom 100 (Mg) energy: -3.39272150E-03 -Atom 101 ( O) energy: 2.07741984E-02 -Atom 102 ( O) energy: 2.57440591E-02 -Atom 103 (Mg) energy: -3.90354996E-03 -Atom 104 (Mg) energy: 1.83972016E-04 -Atom 105 ( O) energy: 2.86588478E-02 -Atom 106 (Mg) energy: 1.12363810E-03 -Atom 107 ( O) energy: 2.17477024E-02 -Atom 108 ( O) energy: 1.73316406E-02 -Atom 109 (Mg) energy: -4.00509179E-03 -### NNP EW SUMMARY ### TS: 0 EW 0 EWPERSTEP 0.000E+00 -Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 300 -54395.66 0 -54391.433 347.47324 -Loop time of 1e-06 on 1 procs for 0 steps with 110 atoms - -100.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1e-06 | | |100.00 - -Nlocal: 110.000 ave 110 max 110 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 264.000 ave 264 max 264 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0.00000 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 2592.00 ave 2592 max 2592 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 2592 -Ave neighs/atom = 23.563636 -Neighbor list builds = 0 -Dangerous builds = 0 -ERROR: Trying to delete non-existent Atom::grow() callback (../atom.cpp:2280) -Last command: run ${numSteps} diff --git a/src/interface/LAMMPS/src/USER-NNP/fix_nnp.cpp b/src/interface/LAMMPS/src/USER-NNP/fix_nnp.cpp index 6d2cf1d804..a1c6335409 100644 --- a/src/interface/LAMMPS/src/USER-NNP/fix_nnp.cpp +++ b/src/interface/LAMMPS/src/USER-NNP/fix_nnp.cpp @@ -36,6 +36,7 @@ using namespace LAMMPS_NS; using namespace FixConst; using namespace std::chrono; +using namespace nnp; #define EV_TO_KCAL_PER_MOL 14.4 #define SQR(x) ((x)*(x)) @@ -47,7 +48,37 @@ using namespace std::chrono; FixNNP::FixNNP(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg), pertype_option(NULL) + Fix(lmp, narg, arg), + matvecs (0 ), + qeq_time (0.0 ), + nnp (nullptr), + list (nullptr), + pertype_option(nullptr), + periodic (false ), + qRef (0.0 ), + Q (nullptr), + coords (nullptr), + xf (nullptr), + yf (nullptr), + zf (nullptr), + xbuf (nullptr), + ntotal (0 ), + xbufsize (0 ), + nevery (0 ), + nnpflag (0 ), + n (0 ), + N (0 ), + m_fill (0 ), + n_cap (0 ), + m_cap (0 ), + pack_flag (0 ), + ngroup (0 ), + nprev (0 ), + Q_hist (nullptr), + p (nullptr), + q (nullptr), + r (nullptr), + d (nullptr) { if (narg<9 || narg>10) error->all(FLERR,"Illegal fix nnp command"); @@ -58,13 +89,13 @@ FixNNP::FixNNP(LAMMPS *lmp, int narg, char **arg) : pertype_option = new char[len]; strcpy(pertype_option,arg[8]); - nnp = NULL; + nnp = nullptr; nnp = (PairNNP *) force->pair_match("^nnp",0); - nnp->chi = NULL; - nnp->hardness = NULL; - nnp->sigmaSqrtPi = NULL; - nnp->gammaSqrt2 = NULL; - nnp->screening_info = NULL; + nnp->chi = nullptr; + nnp->hardness = nullptr; + nnp->sigmaSqrtPi = nullptr; + nnp->gammaSqrt2 = nullptr; + nnp->screening_info = nullptr; // User-defined minimization parameters used in pair_nnp as well // TODO: read only on proc 0 and then Bcast ? @@ -236,7 +267,7 @@ void FixNNP::calculate_electronegativities() // Runs interface.process for electronegativities void FixNNP::process_first_network() { - if(nnp->interface.getNnpType() == 4) //TODO + if(nnp->interface.getNnpType() == InterfaceLammps::NNPType::HDNNP_4G) { // Set number of local atoms and add index and element. nnp->interface.setLocalAtoms(atom->nlocal,atom->tag,atom->type); @@ -646,7 +677,7 @@ void FixNNP::calculate_QEqCharges() status = gsl_multimin_test_gradient(s->gradient, nnp->grad_tol); // check for convergence if (status == GSL_SUCCESS) - printf ("Minimum charge distribution is found at iteration : %d\n", iter); + printf ("Minimum charge distribution is found at iteration : %zu\n", iter); } while (status == GSL_CONTINUE && iter < nnp->maxit); diff --git a/src/interface/LAMMPS/src/USER-NNP/pair_nnp.cpp b/src/interface/LAMMPS/src/USER-NNP/pair_nnp.cpp index 8c4e2fafd9..0a18379ff9 100644 --- a/src/interface/LAMMPS/src/USER-NNP/pair_nnp.cpp +++ b/src/interface/LAMMPS/src/USER-NNP/pair_nnp.cpp @@ -33,10 +33,73 @@ using namespace LAMMPS_NS; using namespace std::chrono; +using namespace nnp; /* ---------------------------------------------------------------------- */ -PairNNP::PairNNP(LAMMPS *lmp) : Pair(lmp) +PairNNP::PairNNP(LAMMPS *lmp) : Pair(lmp), + periodic (false ), + showew (false ), + resetew (false ), + showewsum (0 ), + maxew (0 ), + numExtrapolationWarningsTotal (0 ), + numExtrapolationWarningsSummary(0 ), + cflength (0.0 ), + cfenergy (0.0 ), + maxCutoffRadius (0.0 ), + directory (nullptr), + emap (nullptr), + list (nullptr), + chi (nullptr), + hardness (nullptr), + sigmaSqrtPi (nullptr), + gammaSqrt2 (nullptr), + eElec (0.0 ), + dEdQ (nullptr), + forceLambda (nullptr), + dChidxyz (nullptr), + overallCutoff (0.0 ), + grad_tol (0.0 ), + min_tol (0.0 ), + step (0.0 ), + maxit (0 ), + T (nullptr), + s (nullptr), + gsqmx (0.0 ), + volume (0.0 ), + q2 (0.0 ), + g_ewald (0.0 ), + ewaldPrecision (0.0 ), + ewaldEta (0.0 ), + recip_cut (0.0 ), + real_cut (0.0 ), + E_elec (0.0 ), + kxvecs (nullptr), + kyvecs (nullptr), + kzvecs (nullptr), + kxmax_orig (0 ), + kymax_orig (0 ), + kzmax_orig (0 ), + kmax_created (0 ), + kxmax (0 ), + kymax (0 ), + kzmax (0 ), + kmax (0 ), + kmax3d (0 ), + kcount (0 ), + nmax (0 ), + kcoeff (nullptr), + eg (nullptr), + vg (nullptr), + ek (nullptr), + sfexp_rl (nullptr), + sfexp_im (nullptr), + sfexp_rl_all (nullptr), + sfexp_im_all (nullptr), + cs (nullptr), + sn (nullptr), + screening_info (nullptr) { } @@ -58,7 +121,7 @@ void PairNNP::compute(int eflag, int vflag) if(eflag || vflag) ev_setup(eflag,vflag); else evflag = vflag_fdotr = eflag_global = eflag_atom = 0; - if (interface.getNnpType() == 2) //2G-HDNNPs // TODO: replace integers with types + if (interface.getNnpType() == InterfaceLammps::NNPType::HDNNP_2G) { // Set number of local atoms and add index and element. interface.setLocalAtoms(atom->nlocal,atom->tag,atom->type); @@ -77,7 +140,8 @@ void PairNNP::compute(int eflag, int vflag) // get short-range forces of local and ghost atoms. interface.getForces(atom->f); - }else if (interface.getNnpType() == 4) //4G-HDNNPs + } + else if (interface.getNnpType() == InterfaceLammps::NNPType::HDNNP_4G) { //auto start = high_resolution_clock::now(); @@ -269,9 +333,9 @@ void PairNNP::init_style() // Activate screen and logfile output only for rank 0. if (comm->me == 0) { if (lmp->screen != NULL) - interface.log.registerCFilePointer(&(lmp->screen)); + interface.log.registerCFilePointer(&(lmp->screen)); if (lmp->logfile != NULL) - interface.log.registerCFilePointer(&(lmp->logfile)); + interface.log.registerCFilePointer(&(lmp->logfile)); } ///TODO: add nnpType @@ -293,7 +357,7 @@ void PairNNP::init_style() if (maxCutoffRadius < interface.getMaxCutoffRadius()) error->all(FLERR,"Inconsistent cutoff radius"); - if (interface.getNnpType() == 4) + if (interface.getNnpType() == InterfaceLammps::NNPType::HDNNP_4G) { isPeriodic(); // TODO: add cutoff update @@ -383,8 +447,8 @@ void PairNNP::allocate() // TODO: add an if an initialize only for 4G // Allocate and initialize 4g-related arrays - dEdQ = NULL; - forceLambda = NULL; + dEdQ = nullptr; + forceLambda = nullptr; memory->create(dEdQ,natoms+1,"pair:dEdQ"); memory->create(forceLambda,natoms+1,"pair:forceLambda"); memory->create(dChidxyz,natoms+1,3,"pair:dChidxyz"); @@ -396,7 +460,7 @@ void PairNNP::allocate() // Allocate and initialize k-space related arrays if periodic //if (periodic) { - allocate_kspace(); + //allocate_kspace(); kmax = 0; kmax_created = 0; kxvecs = kyvecs = kzvecs = nullptr; @@ -780,7 +844,7 @@ void PairNNP::calculateForceLambda() status = gsl_multimin_test_gradient(s->gradient, grad_tol); if (status == GSL_SUCCESS) - printf ("Minimum forceLambda is found at iteration: %d\n",iter); + printf ("Minimum forceLambda is found at iteration: %zu\n",iter); } while (status == GSL_CONTINUE && iter < maxit); @@ -1191,8 +1255,8 @@ void PairNNP::deallocate_kspace() // Setup k-space grid and run necessary subroutines void PairNNP::kspace_setup() { - allocate_kspace(); - deallocate_kspace(); + //allocate_kspace(); + //deallocate_kspace(); // TODO: 'called initially and whenever the volume is changed' ? from LAMMPS version @@ -1593,5 +1657,5 @@ double PairNNP::kspace_rms(int km, double prd, bigint natoms, double q2) return value; */ - + return 0.0; } diff --git a/src/libnnp/Mode.cpp b/src/libnnp/Mode.cpp index 455c866562..051bfe88ec 100644 --- a/src/libnnp/Mode.cpp +++ b/src/libnnp/Mode.cpp @@ -1560,7 +1560,6 @@ void Mode::calculateAtomicNeuralNetworks(Structure& structure, { NeuralNetwork& nn = elements.at(a.element) .neuralNetworks.at(id); - nn.setInput(&((a.G).front())); // TODO: This part should simplify with improved NN class. for (size_t i = 0; i < a.G.size(); ++i) { diff --git a/src/libnnp/Mode.h b/src/libnnp/Mode.h index 6c527df133..4c8c6e7fd7 100644 --- a/src/libnnp/Mode.h +++ b/src/libnnp/Mode.h @@ -458,7 +458,7 @@ class Mode * * @return NNP type. */ - int getNnpType() const; + NNPType getNnpType() const; /** Getter for Mode::meanEnergy. * * @return Mean energy per atom. @@ -633,9 +633,9 @@ inline double Mode::getMeanEnergy() const { return meanEnergy; } -inline int Mode::getNnpType() const +inline Mode::NNPType Mode::getNnpType() const { - return (int)nnpType; + return nnpType; } inline double Mode::getConvEnergy() const diff --git a/src/makefile.gnu b/src/makefile.gnu index 5361448967..7c4edee650 100644 --- a/src/makefile.gnu +++ b/src/makefile.gnu @@ -6,7 +6,7 @@ # Enter here paths to GSL or EIGEN if they are not in your standard include # path. DO NOT completely remove the entry, leave at least "./". PROJECT_GSL=./ -PROJECT_EIGEN=/Users/emirkocer/CLionProjects/WIP-n2p2/eigen +PROJECT_EIGEN=/usr/include/eigen3 ############################################################################### # COMPILERS AND FLAGS From 850e39b27c74d7790afe438d7956ee120f3d9cb3 Mon Sep 17 00:00:00 2001 From: Andreas Singraber Date: Wed, 8 Sep 2021 17:40:26 +0200 Subject: [PATCH 12/33] Fixed AlAuMgO LAMMPS example input --- .../AlAuMgO/lammps-nnp/AlAuMgO.data | 231 +++++++++--------- 1 file changed, 114 insertions(+), 117 deletions(-) diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/AlAuMgO.data b/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/AlAuMgO.data index 56e401a7e3..585f7d9fe7 100644 --- a/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/AlAuMgO.data +++ b/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/AlAuMgO.data @@ -1,125 +1,122 @@ -gO with Al/Au, first structure from input.data (wrapped into box) +MgO with Al/Au, first structure from input.data (wrapped into box) 110 atoms 4 atom types -#0.0 1.7097166001000002E+01 xlo xhi -#0.0 1.7097166001000002E+01 ylo yhi -#0.0 5.0000000000999997E+01 zlo zhi --1.0 1.6097166001000002E+01 xlo xhi --1.0 1.6097166001000002E+01 ylo yhi --1.0 4.0000000000999997E+01 zlo zhi +0.0 1.7097166001000002E+01 xlo xhi +0.0 1.7097166001000002E+01 ylo yhi +0.0 5.0000000000999997E+01 zlo zhi Atoms -1 2 0.0 -1.9775793498e-02 -6.4032231288e-02 2.0026111119e+01 -2 1 0.0 2.8784590473e+00 2.8904829958e+00 2.0053576907e+01 -3 1 0.0 7.2652159693e-02 -1.6211222263e-02 2.4043132172e+01 -4 2 0.0 2.8780260733e+00 2.8998185635e+00 2.4032640394e+01 -5 2 0.0 -5.6795412231e-02 -2.2440590601e-02 2.8111288946e+01 -6 1 0.0 2.8421666140e+00 2.8834652149e+00 2.8032859289e+01 -7 1 0.0 6.5214500558e-02 -3.8745751143e-02 3.2113867333e+01 -8 2 0.0 2.8332198764e+00 2.7977822229e+00 3.2113907679e+01 -9 3 0.0 1.9864553928e-02 1.0486013922e-02 3.6088078099e+01 -10 1 0.0 2.7981764575e+00 2.8796998036e+00 3.6124511960e+01 -11 1 0.0 -8.4521774292e-03 -2.2604637714e-02 4.0153894391e+01 -12 2 0.0 2.8234702698e+00 2.8619477366e+00 4.0124676317e+01 -13 2 0.0 -1.3119630546e-02 5.6888413584e+00 2.0013899747e+01 -14 1 0.0 2.8848335277e+00 8.5308909417e+00 1.9989943256e+01 -15 1 0.0 1.8241298201e-02 5.6837552365e+00 2.4026099826e+01 -16 2 0.0 2.9361062157e+00 8.4795591997e+00 2.4082757439e+01 -17 2 0.0 1.6188356579e-02 5.6698041265e+00 2.8051270020e+01 -18 1 0.0 2.8977599905e+00 8.5660735578e+00 2.8036115495e+01 -19 1 0.0 9.8433937020e-04 5.6927154290e+00 3.2118501962e+01 -20 2 0.0 2.8073628502e+00 8.5498039808e+00 3.2128399704e+01 -21 2 0.0 -5.0996334501e-02 5.7492786883e+00 3.6121753734e+01 -22 1 0.0 2.9059518581e+00 8.5723518134e+00 3.6118083754e+01 -23 1 0.0 5.2199900983e-04 5.6455106974e+00 4.0180597258e+01 -24 2 0.0 2.8610732470e+00 8.5614353199e+00 4.0139419524e+01 -25 2 0.0 -3.9339238487e-02 1.1415957378e+01 1.9959977720e+01 -26 1 0.0 2.9183726113e+00 1.4291678042e+01 1.9988445497e+01 -27 1 0.0 -2.1271587207e-02 1.1421205582e+01 2.4027048544e+01 -28 2 0.0 2.9026486927e+00 1.4185336528e+01 2.4050086987e+01 -29 2 0.0 -5.1509735258e-02 1.1382810885e+01 2.8094293015e+01 -30 1 0.0 2.9119668371e+00 1.4181088046e+01 2.8044752601e+01 -31 1 0.0 1.0413278368e-02 1.1323763827e+01 3.2100372838e+01 -32 2 0.0 2.7888050607e+00 1.4200832470e+01 3.2081624640e+01 -33 2 0.0 -5.2366574815e-03 1.1380297134e+01 3.6148026784e+01 -34 1 0.0 2.8964801357e+00 1.4225437477e+01 3.6102833042e+01 -35 1 0.0 -4.8130810704e-02 1.1455866520e+01 4.0155035313e+01 -36 2 0.0 2.8743271236e+00 1.4294384262e+01 4.0132651036e+01 -37 2 0.0 5.7360837333e+00 -1.4033161883e-02 2.0040227467e+01 -38 1 0.0 8.5193853072e+00 2.8764031199e+00 1.9994398985e+01 -39 1 0.0 5.6375475999e+00 -4.0667772549e-02 2.4029267612e+01 -40 2 0.0 8.5444746323e+00 2.8328648158e+00 2.4073209126e+01 -41 2 0.0 5.6374929679e+00 8.9788629595e-03 2.8040190972e+01 -42 1 0.0 8.5205746819e+00 2.8135749087e+00 2.8097702553e+01 -43 1 0.0 5.7090540565e+00 1.6821528168e-02 3.2068389906e+01 -44 2 0.0 8.5099907612e+00 2.8387661466e+00 3.2089405586e+01 -45 2 0.0 5.7491607505e+00 2.6551802873e-02 3.6161801185e+01 -46 1 0.0 8.5696933090e+00 2.8243981820e+00 3.6095548904e+01 -47 1 0.0 5.6004605747e+00 -3.9012674939e-02 4.0102869653e+01 -48 2 0.0 8.5839177868e+00 2.8525893410e+00 4.0129186941e+01 -49 2 0.0 5.6735244868e+00 5.6849201959e+00 1.9979804725e+01 -50 1 0.0 8.5832999976e+00 8.5656793232e+00 1.9987182839e+01 -51 1 0.0 5.7075209596e+00 5.6897493150e+00 2.4036549652e+01 -52 2 0.0 8.6020291474e+00 8.5486919149e+00 2.3965788409e+01 -53 2 0.0 5.7493104546e+00 5.6905967816e+00 2.8035716479e+01 -54 1 0.0 8.5305642648e+00 8.5336383576e+00 2.8041326565e+01 -55 1 0.0 5.6467260935e+00 5.6755829275e+00 3.2090861072e+01 -56 2 0.0 8.5337005863e+00 8.5466174493e+00 3.2081751157e+01 -57 3 0.0 5.6610188849e+00 5.6993559450e+00 3.6064080941e+01 -58 1 0.0 8.5010303798e+00 8.5362875267e+00 3.6131963187e+01 -59 1 0.0 5.6984002350e+00 5.7462274801e+00 4.0178786901e+01 -60 2 0.0 8.5592887234e+00 8.5947597306e+00 4.0146193152e+01 -61 2 0.0 5.6032739042e+00 1.1399683984e+01 1.9913916443e+01 -62 1 0.0 8.5029228270e+00 1.4343324046e+01 2.0023014406e+01 -63 1 0.0 5.6720512753e+00 1.1358988262e+01 2.4060251956e+01 -64 2 0.0 8.5254411798e+00 1.4231011829e+01 2.4012346344e+01 -65 2 0.0 5.7426630600e+00 1.1378874680e+01 2.8023933603e+01 -66 1 0.0 8.6362523685e+00 1.4255022857e+01 2.8036097202e+01 -67 1 0.0 5.7117658322e+00 1.1454697101e+01 3.2073160784e+01 -68 2 0.0 8.5246584175e+00 1.4270581047e+01 3.2102696917e+01 -69 2 0.0 5.7186666391e+00 1.1422359335e+01 3.6101213660e+01 -70 1 0.0 8.5627598477e+00 1.4273198941e+01 3.6166519038e+01 -71 1 0.0 5.7264381750e+00 1.1398781375e+01 4.0260042284e+01 -72 2 0.0 8.5102664156e+00 1.4232221424e+01 4.0091178051e+01 -73 2 0.0 1.1401532344e+01 4.5076087540e-02 2.0029059110e+01 -74 1 0.0 1.4239757122e+01 2.8608573080e+00 1.9951038844e+01 -75 1 0.0 1.1393443466e+01 -4.2770168300e-04 2.4001081706e+01 -76 2 0.0 1.4231685554e+01 2.8864018680e+00 2.4021645383e+01 -77 2 0.0 1.1402686003e+01 3.9371628390e-02 2.8113584925e+01 -78 1 0.0 1.4244927525e+01 2.8375641675e+00 2.8036863637e+01 -79 1 0.0 1.1395989211e+01 4.7920427509e-03 3.2086785538e+01 -80 2 0.0 1.4238799238e+01 2.8820363931e+00 3.2090336900e+01 -81 2 0.0 1.1420507253e+01 1.8697459157e-02 3.6120652572e+01 -82 1 0.0 1.4268517750e+01 2.8561106375e+00 3.6168027133e+01 -83 1 0.0 1.1414591957e+01 -8.2592458544e-02 4.0173253651e+01 -84 2 0.0 1.4256298422e+01 2.8717039194e+00 4.0140854601e+01 -85 2 0.0 1.1393721861e+01 5.7236951244e+00 2.0010035088e+01 -86 1 0.0 1.4257639788e+01 8.4981605285e+00 1.9925047364e+01 -87 1 0.0 1.1373306754e+01 5.7232945403e+00 2.3983895820e+01 -88 2 0.0 1.4251016393e+01 8.5961130012e+00 2.4011062539e+01 -89 2 0.0 1.1392303111e+01 5.6922237034e+00 2.8086502355e+01 -90 1 0.0 1.4307995467e+01 8.5052796177e+00 2.8127594522e+01 -91 1 0.0 1.1467787838e+01 5.7303018143e+00 3.2140124452e+01 -92 2 0.0 1.4223684114e+01 8.5394621152e+00 3.2083417385e+01 -93 2 0.0 1.1398360231e+01 5.6984501048e+00 3.6109137659e+01 -94 1 0.0 1.4243599161e+01 8.4926708934e+00 3.6111924268e+01 -95 1 0.0 1.1387116342e+01 5.7224672938e+00 4.0150551843e+01 -96 2 0.0 1.4251826367e+01 8.5541300360e+00 4.0169736719e+01 -97 2 0.0 1.1397087406e+01 1.1432029951e+01 1.9991521329e+01 -98 1 0.0 1.4222100486e+01 1.4237423386e+01 1.9890837446e+01 -99 1 0.0 1.1397172085e+01 1.1362254484e+01 2.4106729256e+01 -100 2 0.0 1.4223050564e+01 1.4272733426e+01 2.4026767277e+01 -101 2 0.0 1.1412415162e+01 1.1398466358e+01 2.8036581274e+01 -102 1 0.0 1.4265352610e+01 1.4216093689e+01 2.8052093903e+01 -103 1 0.0 1.1401696599e+01 1.1369599225e+01 3.2083243398e+01 -104 2 0.0 1.4233083328e+01 1.4215807831e+01 3.2083725032e+01 -105 3 0.0 1.1446195847e+01 1.1455486685e+01 3.6062830566e+01 -106 1 0.0 1.4275939497e+01 1.4231407235e+01 3.6076973257e+01 -107 1 0.0 1.1412436308e+01 1.1399368513e+01 4.0122450030e+01 -108 2 0.0 1.4206953179e+01 1.4201432515e+01 4.0151366429e+01 -109 4 0.0 2.7674441650e+00 3.2676547854e+00 1.5266538963e+01 -110 4 0.0 2.7884963173e+00 3.1844017731e+00 1.0716139442e+01 +1 2 0.0 1.7077390207502003E+01 1.7033133769712002E+01 2.0026111118999999E+01 +2 1 0.0 2.8784590472999998E+00 2.8904829958000002E+00 2.0053576907000000E+01 +3 1 0.0 7.2652159692999999E-02 1.7080954778737002E+01 2.4043132172000000E+01 +4 2 0.0 2.8780260733000000E+00 2.8998185634999998E+00 2.4032640394000001E+01 +5 2 0.0 1.7040370588769001E+01 1.7074725410399001E+01 2.8111288945999998E+01 +6 1 0.0 2.8421666140000004E+00 2.8834652149000006E+00 2.8032859288999997E+01 +7 1 0.0 6.5214500558000016E-02 1.7058420249857001E+01 3.2113867333000002E+01 +8 2 0.0 2.8332198764000003E+00 2.7977822229000000E+00 3.2113907679000000E+01 +9 3 0.0 1.9864553928000000E-02 1.0486013922000000E-02 3.6088078099000001E+01 +10 1 0.0 2.7981764574999999E+00 2.8796998035999999E+00 3.6124511960000000E+01 +11 1 0.0 1.7088713823570803E+01 1.7074561363286001E+01 4.0153894391000001E+01 +12 2 0.0 2.8234702698000000E+00 2.8619477365999999E+00 4.0124676317000002E+01 +13 2 0.0 1.7084046370454001E+01 5.6888413584000004E+00 2.0013899747000000E+01 +14 1 0.0 2.8848335277000001E+00 8.5308909416999992E+00 1.9989943256000000E+01 +15 1 0.0 1.8241298201000001E-02 5.6837552365000006E+00 2.4026099825999999E+01 +16 2 0.0 2.9361062157000006E+00 8.4795591997000006E+00 2.4082757439000002E+01 +17 2 0.0 1.6188356579000002E-02 5.6698041264999999E+00 2.8051270020000000E+01 +18 1 0.0 2.8977599905000000E+00 8.5660735577999993E+00 2.8036115495000001E+01 +19 1 0.0 9.8433937020000009E-04 5.6927154290000006E+00 3.2118501962000003E+01 +20 2 0.0 2.8073628502000005E+00 8.5498039808000019E+00 3.2128399704000003E+01 +21 2 0.0 1.7046169666499001E+01 5.7492786883000013E+00 3.6121753734000002E+01 +22 1 0.0 2.9059518581000003E+00 8.5723518133999992E+00 3.6118083753999997E+01 +23 1 0.0 5.2199900982999997E-04 5.6455106974000007E+00 4.0180597257999999E+01 +24 2 0.0 2.8610732470000007E+00 8.5614353198999993E+00 4.0139419523999997E+01 +25 2 0.0 1.7057826762513002E+01 1.1415957378000000E+01 1.9959977720000001E+01 +26 1 0.0 2.9183726113000006E+00 1.4291678041999999E+01 1.9988445497000001E+01 +27 1 0.0 1.7075894413793002E+01 1.1421205582000002E+01 2.4027048543999999E+01 +28 2 0.0 2.9026486927000001E+00 1.4185336528000002E+01 2.4050086987000000E+01 +29 2 0.0 1.7045656265742000E+01 1.1382810885000000E+01 2.8094293014999998E+01 +30 1 0.0 2.9119668371000000E+00 1.4181088046000001E+01 2.8044752600999999E+01 +31 1 0.0 1.0413278368000002E-02 1.1323763827000002E+01 3.2100372837999998E+01 +32 2 0.0 2.7888050607000006E+00 1.4200832470000002E+01 3.2081624640000001E+01 +33 2 0.0 1.7091929343518501E+01 1.1380297133999999E+01 3.6148026784000002E+01 +34 1 0.0 2.8964801357000005E+00 1.4225437477000002E+01 3.6102833042000000E+01 +35 1 0.0 1.7049035190295999E+01 1.1455866520000002E+01 4.0155035312999999E+01 +36 2 0.0 2.8743271236000005E+00 1.4294384262000001E+01 4.0132651035999999E+01 +37 2 0.0 5.7360837333000001E+00 1.7083132839117003E+01 2.0040227467000001E+01 +38 1 0.0 8.5193853072000003E+00 2.8764031199000000E+00 1.9994398985000000E+01 +39 1 0.0 5.6375475999000004E+00 1.7056498228451002E+01 2.4029267612000002E+01 +40 2 0.0 8.5444746323000018E+00 2.8328648157999998E+00 2.4073209125999998E+01 +41 2 0.0 5.6374929679000001E+00 8.9788629595000009E-03 2.8040190972000001E+01 +42 1 0.0 8.5205746819000012E+00 2.8135749087000006E+00 2.8097702553000001E+01 +43 1 0.0 5.7090540565000003E+00 1.6821528168000002E-02 3.2068389906000000E+01 +44 2 0.0 8.5099907611999992E+00 2.8387661466000003E+00 3.2089405585999998E+01 +45 2 0.0 5.7491607504999998E+00 2.6551802873000005E-02 3.6161801185000002E+01 +46 1 0.0 8.5696933089999998E+00 2.8243981820000004E+00 3.6095548903999997E+01 +47 1 0.0 5.6004605746999996E+00 1.7058153326061003E+01 4.0102869652999999E+01 +48 2 0.0 8.5839177868000025E+00 2.8525893410000003E+00 4.0129186941000000E+01 +49 2 0.0 5.6735244868000008E+00 5.6849201959000011E+00 1.9979804725000001E+01 +50 1 0.0 8.5832999976000011E+00 8.5656793231999995E+00 1.9987182838999999E+01 +51 1 0.0 5.7075209596000001E+00 5.6897493150000011E+00 2.4036549652000001E+01 +52 2 0.0 8.6020291474000015E+00 8.5486919148999991E+00 2.3965788408999998E+01 +53 2 0.0 5.7493104546000007E+00 5.6905967816000000E+00 2.8035716479000001E+01 +54 1 0.0 8.5305642648000024E+00 8.5336383575999992E+00 2.8041326564999999E+01 +55 1 0.0 5.6467260935000008E+00 5.6755829275000007E+00 3.2090861072000003E+01 +56 2 0.0 8.5337005863000002E+00 8.5466174492999993E+00 3.2081751156999999E+01 +57 3 0.0 5.6610188848999998E+00 5.6993559449999998E+00 3.6064080941000000E+01 +58 1 0.0 8.5010303797999995E+00 8.5362875267000007E+00 3.6131963186999997E+01 +59 1 0.0 5.6984002350000003E+00 5.7462274801000000E+00 4.0178786901000002E+01 +60 2 0.0 8.5592887233999999E+00 8.5947597306000016E+00 4.0146193152000002E+01 +61 2 0.0 5.6032739042000008E+00 1.1399683984000001E+01 1.9913916443000002E+01 +62 1 0.0 8.5029228270000008E+00 1.4343324046000001E+01 2.0023014406000001E+01 +63 1 0.0 5.6720512753000012E+00 1.1358988262000000E+01 2.4060251955999998E+01 +64 2 0.0 8.5254411798000014E+00 1.4231011829000000E+01 2.4012346344000001E+01 +65 2 0.0 5.7426630599999999E+00 1.1378874679999999E+01 2.8023933603000000E+01 +66 1 0.0 8.6362523685000010E+00 1.4255022857000000E+01 2.8036097202000001E+01 +67 1 0.0 5.7117658322000002E+00 1.1454697101000001E+01 3.2073160784000002E+01 +68 2 0.0 8.5246584174999995E+00 1.4270581047000002E+01 3.2102696917000003E+01 +69 2 0.0 5.7186666391000012E+00 1.1422359334999999E+01 3.6101213659999999E+01 +70 1 0.0 8.5627598477000006E+00 1.4273198941000002E+01 3.6166519037999997E+01 +71 1 0.0 5.7264381750000002E+00 1.1398781375000002E+01 4.0260042284000001E+01 +72 2 0.0 8.5102664156000021E+00 1.4232221424000002E+01 4.0091178051000000E+01 +73 2 0.0 1.1401532344000001E+01 4.5076087540000004E-02 2.0029059109999999E+01 +74 1 0.0 1.4239757122000000E+01 2.8608573080000004E+00 1.9951038843999999E+01 +75 1 0.0 1.1393443466000003E+01 1.7096738299317003E+01 2.4001081706000001E+01 +76 2 0.0 1.4231685554000000E+01 2.8864018680000005E+00 2.4021645382999999E+01 +77 2 0.0 1.1402686003000001E+01 3.9371628390000003E-02 2.8113584924999998E+01 +78 1 0.0 1.4244927525000000E+01 2.8375641675000005E+00 2.8036863637000000E+01 +79 1 0.0 1.1395989211000002E+01 4.7920427509000009E-03 3.2086785538000001E+01 +80 2 0.0 1.4238799238000002E+01 2.8820363931000004E+00 3.2090336899999997E+01 +81 2 0.0 1.1420507253000000E+01 1.8697459156999999E-02 3.6120652571999997E+01 +82 1 0.0 1.4268517750000003E+01 2.8561106375000000E+00 3.6168027133000002E+01 +83 1 0.0 1.1414591957000003E+01 1.7014573542456002E+01 4.0173253651000003E+01 +84 2 0.0 1.4256298422000002E+01 2.8717039193999998E+00 4.0140854601000001E+01 +85 2 0.0 1.1393721861000001E+01 5.7236951243999998E+00 2.0010035087999999E+01 +86 1 0.0 1.4257639788000002E+01 8.4981605285000015E+00 1.9925047364000001E+01 +87 1 0.0 1.1373306754000000E+01 5.7232945403000013E+00 2.3983895820000001E+01 +88 2 0.0 1.4251016393000000E+01 8.5961130012000027E+00 2.4011062539000001E+01 +89 2 0.0 1.1392303111000002E+01 5.6922237034000007E+00 2.8086502354999997E+01 +90 1 0.0 1.4307995467000000E+01 8.5052796176999994E+00 2.8127594521999999E+01 +91 1 0.0 1.1467787838000001E+01 5.7303018143000006E+00 3.2140124452000002E+01 +92 2 0.0 1.4223684114000001E+01 8.5394621151999992E+00 3.2083417384999997E+01 +93 2 0.0 1.1398360231000000E+01 5.6984501048000000E+00 3.6109137658999998E+01 +94 1 0.0 1.4243599161000002E+01 8.4926708933999997E+00 3.6111924268000003E+01 +95 1 0.0 1.1387116342000001E+01 5.7224672938000012E+00 4.0150551843000002E+01 +96 2 0.0 1.4251826367000001E+01 8.5541300360000001E+00 4.0169736718999999E+01 +97 2 0.0 1.1397087406000001E+01 1.1432029951000001E+01 1.9991521328999998E+01 +98 1 0.0 1.4222100486000002E+01 1.4237423386000001E+01 1.9890837445999999E+01 +99 1 0.0 1.1397172084999999E+01 1.1362254483999999E+01 2.4106729256000001E+01 +100 2 0.0 1.4223050564000001E+01 1.4272733426000002E+01 2.4026767277000001E+01 +101 2 0.0 1.1412415162000000E+01 1.1398466358000000E+01 2.8036581274000000E+01 +102 1 0.0 1.4265352610000001E+01 1.4216093689000001E+01 2.8052093902999996E+01 +103 1 0.0 1.1401696598999999E+01 1.1369599225000000E+01 3.2083243398000000E+01 +104 2 0.0 1.4233083328000001E+01 1.4215807831000001E+01 3.2083725031999997E+01 +105 3 0.0 1.1446195847000000E+01 1.1455486685000000E+01 3.6062830566000002E+01 +106 1 0.0 1.4275939497000001E+01 1.4231407235000002E+01 3.6076973256999999E+01 +107 1 0.0 1.1412436308000000E+01 1.1399368513000002E+01 4.0122450030000003E+01 +108 2 0.0 1.4206953179000001E+01 1.4201432515000002E+01 4.0151366428999999E+01 +109 4 0.0 2.7674441650000001E+00 3.2676547854000000E+00 1.5266538963000000E+01 +110 4 0.0 2.7884963172999999E+00 3.1844017731000003E+00 1.0716139441999999E+01 From 5a6f19478b54cd151187590327dadcf92756d835 Mon Sep 17 00:00:00 2001 From: Andreas Singraber Date: Thu, 9 Sep 2021 15:56:13 +0200 Subject: [PATCH 13/33] Cleanup of water example, fixed 8.0B real cutoff - see "water-test/correct-input-data" for consistent input for nnp-predict/lammps-nnp. --- .../correct-input-data/input.data-h2o-192 | 200 ++ .../correct-input-data/input.data-h2o-36 | 44 + .../correct-input-data/input.data-h2o-768 | 776 ++++++ .../correct-input-data/water.data-h2o-192 | 208 ++ .../correct-input-data/water.data-h2o-36 | 52 + .../correct-input-data/water.data-h2o-768 | 784 ++++++ .../water-test/lammps-nnp/log.lammps | 2272 ----------------- .../4G-examples/water-test/lammps-nnp/md.lmp | 4 +- .../water-test/lammps-nnp/nnp-data/input.nn | 4 +- .../lammps-nnp/{ => other-data}/BUILD_WATER.f | 0 .../lammps-nnp/{ => other-data}/buil_water | Bin .../lammps-nnp/{ => other-data}/build-h2o-xyz | Bin .../lammps-nnp/{ => other-data}/build-h2o.f | 0 .../lammps-nnp/{ => other-data}/data.py | 0 .../lammps-nnp/{ => other-data}/h2o-12.xyz | 0 .../lammps-nnp/{ => other-data}/h2o-192.xyz | 0 .../lammps-nnp/{ => other-data}/h2o-36.xyz | 0 .../lammps-nnp/{ => other-data}/h2o-768.xyz | 0 .../lammps-nnp/{ => other-data}/input.data-12 | 0 .../{ => other-data}/input.data-36-angs | 0 .../{ => other-data}/input.data-h2o-192 | 0 .../{ => other-data}/input.data-h2o-36 | 0 .../{ => other-data}/input.data-h2o-768 | 0 .../{ => other-data}/test_water.xyz | 0 .../lammps-nnp/other-data/water.data | 785 ++++++ .../lammps-nnp/{ => other-data}/water.data-12 | 0 .../{ => other-data}/water.data-36np | 0 .../{ => other-data}/water.data-36p | 0 .../{ => other-data}/water.data-h2o-12 | 0 .../{ => other-data}/water.data-h2o-192 | 0 .../{ => other-data}/water.data-h2o-36 | 0 .../lammps-nnp/other-data/water.data-h2o-768 | 785 ++++++ .../{ => other-data}/water_charge.data | 0 .../water-test/lammps-nnp/water.data | 819 +----- .../water-test/nnp-predict/energy.out | 16 - .../water-test/nnp-predict/input.data | 239 +- .../water-test/nnp-predict/input.data-h2o-768 | 774 ------ .../water-test/nnp-predict/input.nn | 2 +- .../water-test/nnp-predict/nnatoms.out | 208 -- .../water-test/nnp-predict/nnforces.out | 209 -- .../water-test/nnp-predict/nnp-predict.log | 1365 ---------- .../{ => other-input-data}/input.data-1np | 0 .../{ => other-input-data}/input.data-1p | 0 .../{ => other-input-data}/input.data-36-angs | 0 .../{ => other-input-data}/input.data-36p | 0 .../{ => other-input-data}/input.data-36s | 0 .../{ => other-input-data}/input.data-angs-p | 0 .../input.data-h2o-192-neg} | 0 .../other-input-data/input.data-h2o-36-neg | 45 + .../other-input-data/input.data-h2o-768-neg | 777 ++++++ .../water-test/nnp-predict/output.data | 200 -- src/interface/LAMMPS/fix_nnp.cpp | 972 ------- src/interface/LAMMPS/fix_nnp.h | 122 - src/interface/LAMMPS/pair_nnp.cpp | 1597 ------------ src/interface/LAMMPS/pair_nnp.h | 135 - src/interface/LAMMPS/pair_nnp_external.cpp | 333 --- src/interface/LAMMPS/pair_nnp_external.h | 55 - src/interface/LAMMPS/src/USER-NNP/fix_nnp.cpp | 11 +- src/libnnp/Prediction.cpp | 7 + src/libnnp/Structure.cpp | 3 + src/makefile.gnu | 3 +- 61 files changed, 4562 insertions(+), 9244 deletions(-) create mode 100644 examples/interface-LAMMPS/4G-examples/water-test/correct-input-data/input.data-h2o-192 create mode 100644 examples/interface-LAMMPS/4G-examples/water-test/correct-input-data/input.data-h2o-36 create mode 100644 examples/interface-LAMMPS/4G-examples/water-test/correct-input-data/input.data-h2o-768 create mode 100644 examples/interface-LAMMPS/4G-examples/water-test/correct-input-data/water.data-h2o-192 create mode 100644 examples/interface-LAMMPS/4G-examples/water-test/correct-input-data/water.data-h2o-36 create mode 100644 examples/interface-LAMMPS/4G-examples/water-test/correct-input-data/water.data-h2o-768 delete mode 100644 examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/log.lammps rename examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/{ => other-data}/BUILD_WATER.f (100%) rename examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/{ => other-data}/buil_water (100%) rename examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/{ => other-data}/build-h2o-xyz (100%) rename examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/{ => other-data}/build-h2o.f (100%) rename examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/{ => other-data}/data.py (100%) rename examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/{ => other-data}/h2o-12.xyz (100%) rename examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/{ => other-data}/h2o-192.xyz (100%) rename examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/{ => other-data}/h2o-36.xyz (100%) rename examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/{ => other-data}/h2o-768.xyz (100%) rename examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/{ => other-data}/input.data-12 (100%) rename examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/{ => other-data}/input.data-36-angs (100%) rename examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/{ => other-data}/input.data-h2o-192 (100%) rename examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/{ => other-data}/input.data-h2o-36 (100%) rename examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/{ => other-data}/input.data-h2o-768 (100%) rename examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/{ => other-data}/test_water.xyz (100%) create mode 100644 examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/water.data rename examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/{ => other-data}/water.data-12 (100%) rename examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/{ => other-data}/water.data-36np (100%) rename examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/{ => other-data}/water.data-36p (100%) rename examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/{ => other-data}/water.data-h2o-12 (100%) rename examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/{ => other-data}/water.data-h2o-192 (100%) rename examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/{ => other-data}/water.data-h2o-36 (100%) create mode 100644 examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/water.data-h2o-768 rename examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/{ => other-data}/water_charge.data (100%) delete mode 100644 examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/energy.out delete mode 100644 examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/input.data-h2o-768 delete mode 100644 examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/nnatoms.out delete mode 100644 examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/nnforces.out delete mode 100644 examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/nnp-predict.log rename examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/{ => other-input-data}/input.data-1np (100%) rename examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/{ => other-input-data}/input.data-1p (100%) rename examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/{ => other-input-data}/input.data-36-angs (100%) rename examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/{ => other-input-data}/input.data-36p (100%) rename examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/{ => other-input-data}/input.data-36s (100%) rename examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/{ => other-input-data}/input.data-angs-p (100%) rename examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/{input.data-h2o-192 => other-input-data/input.data-h2o-192-neg} (100%) create mode 100644 examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/other-input-data/input.data-h2o-36-neg create mode 100644 examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/other-input-data/input.data-h2o-768-neg delete mode 100644 examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/output.data delete mode 100644 src/interface/LAMMPS/fix_nnp.cpp delete mode 100644 src/interface/LAMMPS/fix_nnp.h delete mode 100644 src/interface/LAMMPS/pair_nnp.cpp delete mode 100644 src/interface/LAMMPS/pair_nnp.h delete mode 100644 src/interface/LAMMPS/pair_nnp_external.cpp delete mode 100644 src/interface/LAMMPS/pair_nnp_external.h diff --git a/examples/interface-LAMMPS/4G-examples/water-test/correct-input-data/input.data-h2o-192 b/examples/interface-LAMMPS/4G-examples/water-test/correct-input-data/input.data-h2o-192 new file mode 100644 index 0000000000..340bfd5138 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/water-test/correct-input-data/input.data-h2o-192 @@ -0,0 +1,200 @@ +begin +comment Values for ['energy', 'charge', 'force of atom'] were set to default values +lattice 2.3488727120000000E+01 0.0000000000000000E+00 0.0000000000000000E+00 +lattice 0.0000000000000000E+00 2.3488727120000000E+01 0.0000000000000000E+00 +lattice 0.0000000000000000E+00 0.0000000000000000E+00 2.3488727120000000E+01 +atom 2.0304918120000000E+01 1.2036463120000002E+01 1.9531799999999999E-01 O -1.9879263175625675E-01 0.0000000000000000E+00 -6.8284873995153164E-02 1.5787274386548209E+00 6.4505071874474607E-01 +atom 1.9700255120000001E+01 1.0286042000000000E+01 5.7179300000000000E-01 H 1.0201390041329145E-01 0.0000000000000000E+00 -7.0328871677551885E-01 -2.0069697316267390E+00 -1.2542986145350115E+00 +atom 2.1009248119999999E+01 1.2811504120000000E+01 1.7683070000000001E+00 H 1.1414068043640804E-01 0.0000000000000000E+00 9.8942502341395033E-01 -1.7146032835883098E+00 -3.9278105791948277E+00 +atom 1.8042954119999997E+01 2.2429598120000001E+01 2.3451588120000000E+01 O -2.0911191113438887E-01 0.0000000000000000E+00 -1.2143984940007395E+00 7.9058512573662709E-01 -9.7143080942182902E-01 +atom 1.7360224120000002E+01 2.0772076120000001E+01 2.2853624119999999E+01 H 1.2957589415459830E-01 0.0000000000000000E+00 -1.5848519803826953E+00 -2.2342148090456218E+00 4.9496382307307757E-01 +atom 1.9389503120000001E+01 2.3021133119999998E+01 2.2265014120000000E+01 H 1.5514246013031521E-01 0.0000000000000000E+00 1.6398874061501056E+00 1.7091336313622123E+00 -1.1145031748157310E+00 +atom 1.9462741120000000E+01 2.0739459999999998E+00 1.0249672000000000E+01 O -2.4484970763208769E-01 0.0000000000000000E+00 9.4305945523707968E-01 1.1936042346493123E+00 1.0266301185118702E+00 +atom 1.8372006119999998E+01 7.7177700000000005E-01 9.4215920000000004E+00 H 1.2705239467014318E-01 0.0000000000000000E+00 -9.8535753349065469E-01 -2.7121561171308075E+00 7.9200464867444098E-01 +atom 1.9313683120000000E+01 3.7084700000000002E+00 9.3130959999999998E+00 H 1.0665589300684451E-01 0.0000000000000000E+00 4.5637964573337714E-01 -1.8173488616107927E+00 4.8649392828231802E-01 +atom 2.1432401120000002E+01 1.7878873120000002E+01 1.8130218119999999E+01 O -3.0900693721588052E-01 0.0000000000000000E+00 -1.3170903976451349E+00 2.9619635578321875E+00 -3.0412342709621085E+00 +atom 2.2548154120000000E+01 1.6763768120000002E+01 1.9170746120000000E+01 H 9.3483567904267428E-02 0.0000000000000000E+00 1.4737045447503363E+00 -2.8526161025625858E+00 3.6218955369736796E+00 +atom 1.9686842120000001E+01 1.7875235119999999E+01 1.8854149119999999E+01 H 1.4492626406377870E-01 0.0000000000000000E+00 1.2140010502313068E+00 -1.0313956758266110E+00 6.3141591698450350E-01 +atom 1.4613290120000000E+01 3.4009399999999999E+00 1.5759029119999999E+01 O -2.7139230220147459E-01 0.0000000000000000E+00 4.1220647445651577E-02 -4.9175652571729250E-01 -2.3915353286600488E-01 +atom 1.3534810120000000E+01 2.8324080000000000E+00 1.7202884120000000E+01 H 1.1789246793331531E-01 0.0000000000000000E+00 1.7426301488556220E-01 -5.1371342404364403E-02 -4.9079307878977702E-01 +atom 1.6277749119999999E+01 2.5087079999999999E+00 1.5826587120000003E+01 H 1.1039928038424643E-01 0.0000000000000000E+00 -1.7918264355676597E-01 1.0877887070292145E+00 4.1132939714963435E-01 +atom 1.5712555120000001E+01 8.9952930000000002E+00 1.6714936120000001E+01 O -2.5782321513492956E-01 0.0000000000000000E+00 -1.3735398760173876E+00 -1.9409460460791437E+00 2.3417009431244158E+00 +atom 1.4770154120000001E+01 9.7323880000000003E+00 1.5252188120000000E+01 H 1.1816092134585110E-01 0.0000000000000000E+00 -1.2038976940159436E+00 7.2550450060399674E-01 -1.5349366783290692E+00 +atom 1.7569825120000001E+01 9.0877780000000001E+00 1.6378693120000001E+01 H 1.2567909592068416E-01 0.0000000000000000E+00 8.9254425135837379E-01 6.0852588815104547E-01 -8.0445985671898690E-01 +atom 1.8849124120000003E+01 1.3219122119999998E+01 1.6356680120000000E+01 O -2.7323967234200808E-01 0.0000000000000000E+00 -1.2388670632381262E+00 -2.0125313898933608E+00 2.3820013866126470E+00 +atom 1.7889436119999999E+01 1.3965834119999998E+01 1.4910138120000001E+01 H 1.3509036258994245E-01 0.0000000000000000E+00 4.6286896384696719E-01 8.3743407888708121E-01 -1.8968245813785178E+00 +atom 2.0651201120000000E+01 1.3782003120000002E+01 1.6274526120000001E+01 H 1.4207964675762452E-01 0.0000000000000000E+00 1.0671138744630599E+00 1.3503716149640277E+00 -9.7484373777999178E-01 +atom 6.2434979999999989E+00 1.1834809119999999E+01 9.2146489999999996E+00 O -2.3859214269476542E-01 0.0000000000000000E+00 1.1630849829738916E+00 -4.1499945700224578E-01 1.6264329863693128E+00 +atom 5.1173880000000000E+00 1.2339356120000000E+01 1.0645863000000000E+01 H 1.1831177454675951E-01 0.0000000000000000E+00 -1.4994805403126403E+00 1.2704469303683350E+00 8.0505620348973972E-01 +atom 7.6629940000000003E+00 1.0775380999999999E+01 9.8733350000000009E+00 H 1.3500383820536702E-01 0.0000000000000000E+00 -7.1322799240935167E-02 -1.2546731795137156E-01 -9.7026947890462556E-01 +atom 1.1668059000000000E+01 8.4650429999999997E+00 6.4053649999999998E+00 O -2.2936566961327359E-01 0.0000000000000000E+00 5.9843023564584807E-01 -6.1701623602097100E-01 -9.6961642736729337E-01 +atom 1.3289344120000001E+01 9.3894099999999998E+00 6.7024840000000001E+00 H 1.4394454881677721E-01 0.0000000000000000E+00 2.4523172086581457E+00 1.0434260434667875E+00 3.7972425015390665E-01 +atom 1.0493207000000000E+01 9.5585349999999991E+00 5.4078330000000001E+00 H 1.2793786899830339E-01 0.0000000000000000E+00 -1.5065976679868447E+00 -7.3946525500356075E-01 -1.9038152036214371E+00 +atom 1.8843106119999998E+01 1.0957140000000001E+01 5.4246119999999998E+00 O -2.5776361362851707E-01 0.0000000000000000E+00 1.7441121122481307E+00 -2.0618295215504521E+00 9.5489338181903205E-01 +atom 2.0114311120000000E+01 1.0787292000000001E+01 4.0367179999999996E+00 H 9.2055041176627384E-02 0.0000000000000000E+00 -1.5995957343825151E+00 -4.6365050478291564E-01 1.6335088365876305E+00 +atom 1.7350568120000002E+01 1.1930998119999998E+01 4.7960099999999999E+00 H 1.5693193562532187E-01 0.0000000000000000E+00 -1.3780858994648313E+00 1.3996064744231844E+00 -1.0149310621992862E+00 +atom 1.4942858120000002E+01 5.1116900000000003E+00 2.5105010000000001E+00 O -2.7458840645197119E-01 0.0000000000000000E+00 4.2594174125819845E-01 1.5596133533774377E+00 2.2410739671965740E+00 +atom 1.4911423120000000E+01 3.7666249999999999E+00 1.1835220000000000E+00 H 1.3415832438560671E-01 0.0000000000000000E+00 -3.3505425710793935E-01 -2.2688875244352920E+00 -1.8701396085183546E+00 +atom 1.5954266119999998E+01 4.5130840000000001E+00 3.9902949999999997E+00 H 1.2824072777471571E-01 0.0000000000000000E+00 -1.5961650496126331E-01 -2.4644964763950405E-01 -2.6718568872246447E-02 +atom 2.5357859999999999E+00 1.8813681120000002E+01 5.5273370000000002E+00 O -2.4738750302708334E-01 0.0000000000000000E+00 2.8835995604413380E+00 -6.3175340839597478E+00 2.0995440706736419E+00 +atom 3.9731740000000002E+00 1.8064516120000000E+01 6.4987959999999996E+00 H 1.1318447819463566E-01 0.0000000000000000E+00 -4.4706474242907801E-01 3.7464557469879800E+00 -3.5049196467392814E+00 +atom 2.6844939999999999E+00 2.0697532120000002E+01 5.5348360000000003E+00 H 1.1080627111089701E-01 0.0000000000000000E+00 1.0461435780574645E-01 4.2024571594950988E+00 1.1289825482368316E+00 +atom 8.2437020000000008E+00 2.7943380000000002E+00 2.9763489999999999E+00 O -2.5746625764159481E-01 0.0000000000000000E+00 3.5617338185525909E+00 3.6441699138211797E-01 -1.5069572451108870E+00 +atom 8.3144109999999998E+00 1.2267159999999999E+00 4.0292589999999997E+00 H 1.5400761009472477E-01 0.0000000000000000E+00 -2.9136336735162610E-01 -8.9228539798667028E-01 5.3730100078671250E-01 +atom 6.4616730000000002E+00 3.4177149999999998E+00 2.8936660000000001E+00 H 1.3412554831654042E-01 0.0000000000000000E+00 -1.6624318375556149E+00 -7.3052907151926549E-01 4.4152460634485313E-01 +atom 7.9283989999999998E+00 1.0932213000000001E+01 2.0175209120000002E+01 O -3.0111652005382572E-01 0.0000000000000000E+00 8.1174293339227555E-01 3.4587723516937934E+00 -4.0490249773068019E+00 +atom 8.5027749999999997E+00 9.6716259999999998E+00 1.8889878119999999E+01 H 1.1671455355495404E-01 0.0000000000000000E+00 2.5387899296728511E-01 -7.9212178474476780E-01 3.4092479325175140E-01 +atom 7.5230279999999992E+00 1.0042726999999999E+01 2.1792477120000001E+01 H 8.7573603621544288E-02 0.0000000000000000E+00 -2.4847783516104191E-01 -1.5331863702701645E+00 1.7138230071057343E+00 +atom 1.1937283120000000E+01 1.8343950120000002E+01 3.0027919999999995E+00 O -2.5817164356055705E-01 0.0000000000000000E+00 6.9240479320405468E-01 -2.5170511363026771E-01 -2.0654483651901101E-01 +atom 1.2329488120000002E+01 1.9508633119999999E+01 1.5672590000000000E+00 H 1.3621474187003277E-01 0.0000000000000000E+00 2.2798472739672074E-01 5.0611931631849905E-01 -5.7358845768137989E-01 +atom 1.3306015120000000E+01 1.8460544119999998E+01 4.3004990000000003E+00 H 1.3337840015963134E-01 0.0000000000000000E+00 4.2169176623097926E-01 1.3309794195171837E-01 3.1108361331676204E-01 +atom 8.3530709999999999E+00 1.8640268119999998E+01 7.5132729999999999E+00 O -2.1877023569532111E-01 0.0000000000000000E+00 -1.5671530534542726E+00 -1.4695164168930701E+00 -2.5041821743935961E+00 +atom 6.6847629999999993E+00 1.8571512120000001E+01 6.6283519999999996E+00 H 1.1163629421373891E-01 0.0000000000000000E+00 -2.3110881804771801E+00 -1.0299028317945713E+00 2.0556476371889216E+00 +atom 8.8673149999999996E+00 2.0443365119999999E+01 7.7487649999999988E+00 H 1.4195843012316167E-01 0.0000000000000000E+00 2.1069777344833303E+00 3.1160611448460083E+00 1.0310039716727297E+00 +atom 4.2541339999999996E+00 1.6318923119999997E+01 1.8067065119999999E+01 O -2.4838859456674203E-01 0.0000000000000000E+00 -1.8723879241589385E+00 1.3726434382186812E+00 -3.5996978555438902E-01 +atom 4.9548110000000003E+00 1.6447279120000001E+01 1.6316738120000000E+01 H 1.1647723882934660E-01 0.0000000000000000E+00 2.5844773032037022E-01 5.9687535163978556E-01 -5.0533054292661339E-01 +atom 5.1900570000000004E+00 1.4984941119999998E+01 1.9023935120000001E+01 H 1.3917177603096953E-01 0.0000000000000000E+00 9.9272595336725977E-01 -1.9789101171447836E+00 1.5174036465674645E+00 +atom 3.9820839999999995E+00 2.0680328119999999E+01 1.5234267119999998E+01 O -2.8790697883333949E-01 0.0000000000000000E+00 -1.1714866613981016E+00 2.7177898633551445E-01 -9.7324664789569870E-01 +atom 2.4937339999999999E+00 1.9867842119999999E+01 1.6068379119999999E+01 H 1.3827474371902115E-01 0.0000000000000000E+00 3.0853301715669806E-01 -4.3116137464570065E-01 6.4179953258976449E-02 +atom 5.5027860000000004E+00 1.9579031120000000E+01 1.5447984120000001E+01 H 1.1250645359562232E-01 0.0000000000000000E+00 -2.8000649360371521E-01 -1.0584407212346000E-01 6.5446272407673212E-01 +atom 1.1963953119999999E+01 1.2578684120000000E+01 1.4218000000000000E+00 O -2.7423607521977472E-01 0.0000000000000000E+00 -2.7558754740771829E-01 -3.8691691151728831E+00 -5.8539138192160911E-01 +atom 1.2174799120000001E+01 1.3714755120000001E+01 2.3415217119999998E+01 H 1.1212178670295303E-01 0.0000000000000000E+00 4.4106774522431536E-01 1.7840354648554111E+00 -1.6096025519131005E+00 +atom 1.1772652120000002E+01 1.3623578119999999E+01 2.9847029999999997E+00 H 1.2439671467978726E-01 0.0000000000000000E+00 -1.4830434422327810E-01 1.6369367009190443E+00 1.9065544009814028E+00 +atom 3.2915869999999998E+00 2.2823698120000000E+01 2.3041828119999998E+01 O -2.8485706789560555E-01 0.0000000000000000E+00 3.3345579816326998E+00 1.1685518347996131E+00 7.6187486781718383E-01 +atom 1.9168229999999997E+00 2.3030300000000001E-01 2.2104026120000000E+01 H 1.3479654298336088E-01 0.0000000000000000E+00 -1.6011840107572850E+00 5.1789372576507497E-01 -5.1388920386317938E-01 +atom 2.8089740000000001E+00 2.1013634119999999E+01 2.3290447120000000E+01 H 1.3973967429118117E-01 0.0000000000000000E+00 -9.7556027086668284E-01 -8.0440243672041856E-01 -4.0945912573601884E-01 +atom 1.7472852119999999E+01 1.3293666119999997E+01 1.0319112000000001E+01 O -2.8876220184964185E-01 0.0000000000000000E+00 1.7901082847473053E+00 -1.0657094949785586E+00 1.2414345782605436E+00 +atom 1.9061386119999998E+01 1.4166916120000002E+01 9.7852020000000000E+00 H 1.2858293994526407E-01 0.0000000000000000E+00 7.0697368407221028E-01 -1.9443583988057450E-01 -2.0633056415895851E-01 +atom 1.5982990120000000E+01 1.4183400120000000E+01 9.5709470000000003E+00 H 9.8383448528923695E-02 0.0000000000000000E+00 -2.6452590234516822E+00 1.8086802890252753E+00 -7.0721915367349897E-01 +atom 1.4304924120000001E+01 1.7379603119999999E+01 9.7471999999999994E+00 O -2.3611510584672446E-01 0.0000000000000000E+00 2.9325332192227513E+00 -2.2448684367091523E+00 9.9188452256426296E-01 +atom 1.2769290120000001E+01 1.8380693120000000E+01 9.2881699999999991E+00 H 1.3414908962940958E-01 0.0000000000000000E+00 -2.7874208450524938E+00 1.9804509845080169E+00 -4.9897298425571235E-01 +atom 1.4842412119999999E+01 1.7820800120000001E+01 1.1504333000000001E+01 H 1.3023184049317268E-01 0.0000000000000000E+00 -3.9950193936020806E-01 -8.4686807559863586E-01 -4.3150207551088787E-01 +atom 9.6238329999999994E+00 1.2959360119999999E+01 1.4215867119999999E+01 O -2.3252969388389377E-01 0.0000000000000000E+00 -3.2850700794663579E-01 -8.5083883492212010E-03 9.2902443247219857E-01 +atom 1.1469531999999999E+01 1.3235810120000002E+01 1.3919158120000001E+01 H 1.4491719114095861E-01 0.0000000000000000E+00 1.6787028095896119E+00 1.6238769569563835E-01 8.1799476413426928E-02 +atom 8.6634440000000001E+00 1.3377657120000000E+01 1.2643052120000000E+01 H 9.8102292468887631E-02 0.0000000000000000E+00 -3.7987764831893006E-01 -3.8402402359587962E-01 -1.4142332017582686E+00 +atom 4.0741899999999998E-01 4.9563509999999997E+00 1.2037627119999998E+01 O -2.5526200911916275E-01 0.0000000000000000E+00 3.3316379406182866E+00 -5.4705320561557369E-01 2.1968586703620505E+00 +atom 2.2536685119999998E+01 5.3260719999999999E+00 1.0778095000000000E+01 H 1.0507087561625610E-01 0.0000000000000000E+00 -4.8859442049349573E+00 1.4433475377151355E+00 -1.5365864966154985E+00 +atom 1.0006250000000001E+00 3.1754429999999996E+00 1.1819600120000000E+01 H 1.5892028280359385E-01 0.0000000000000000E+00 2.7053914368805032E-01 -1.1546108355831766E+00 1.0261069036771100E+00 +atom 9.6876169999999995E+00 6.2742779999999989E+00 1.7194932120000001E+01 O -2.3447721672055286E-01 0.0000000000000000E+00 1.4895940302688866E+00 -4.1251573802229142E+00 1.9968541484082463E+00 +atom 1.0756535000000000E+01 4.9553929999999999E+00 1.8025005120000003E+01 H 1.1569545038955538E-01 0.0000000000000000E+00 -2.0760063567271820E+00 1.3675265838522022E+00 1.3589965226784664E+00 +atom 1.0792676000000000E+01 7.4639160000000002E+00 1.6228146119999998E+01 H 1.3845633865750795E-01 0.0000000000000000E+00 1.7463316648664002E+00 3.0461226755209831E+00 -1.6087166956235308E+00 +atom 1.3257257120000002E+01 2.3386738120000000E+01 4.6253430000000000E+00 O -2.5432569697037738E-01 0.0000000000000000E+00 1.1839058031070386E+00 -4.8992095800787244E-01 8.9456173732505562E-01 +atom 1.2219891120000000E+01 5.7586400000000004E-01 3.1986489999999996E+00 H 1.2543712592726014E-01 0.0000000000000000E+00 -1.0892430921031671E+00 6.7643613846101325E-01 -4.7873411801886406E-01 +atom 1.2757651120000002E+01 7.5865499999999997E-01 6.2318160000000002E+00 H 1.1753941649500081E-01 0.0000000000000000E+00 -5.4438092437599028E-01 -2.2850447703089435E-01 -2.9477051342849536E-01 +atom 1.1639929000000000E+01 2.3589600000000002E+00 2.1449042119999998E+01 O -2.2402365658407622E-01 0.0000000000000000E+00 2.8139290082934951E+00 2.4437974351959197E+00 -3.6641309688593084E+00 +atom 1.1688007000000001E+01 3.7931170000000001E+00 2.0219427119999999E+01 H 1.0988000723496261E-01 0.0000000000000000E+00 -1.8029480519045693E+00 -3.1345780013476250E+00 -2.4959062200677545E-01 +atom 1.0230176000000000E+01 2.6299169999999998E+00 2.2677961120000003E+01 H 1.2642692721478188E-01 0.0000000000000000E+00 -2.9748742137609976E+00 4.4103460558285690E-01 2.9746808014213140E+00 +atom 3.2611629999999994E+00 1.0341097000000000E+01 2.2298727119999999E+01 O -2.6273799529210012E-01 0.0000000000000000E+00 7.9708700066013793E-01 5.5558525855485652E-01 -1.0365423549244208E+00 +atom 1.6200089999999998E+00 1.0214183000000000E+01 2.3226936120000001E+01 H 1.3941783955188009E-01 0.0000000000000000E+00 -1.8188560957181423E+00 4.7157176045710797E-01 8.4200148572946854E-01 +atom 4.6007350000000002E+00 1.0974562000000001E+01 2.3471474120000000E+01 H 1.2998123246196255E-01 0.0000000000000000E+00 -6.9314342125466566E-01 1.8018125463272264E-01 4.3529865224661769E-02 +atom 1.5647559999999998E+00 5.3464549999999997E+00 7.0673740000000000E+00 O -2.4367029758743389E-01 0.0000000000000000E+00 5.7948831167239456E-01 -4.0991216478947867E-01 -1.0196605946478841E+00 +atom 1.6433460000000000E+00 5.0374450000000000E+00 8.9300069999999998E+00 H 9.8923659705874523E-02 0.0000000000000000E+00 1.4675148206530451E+00 3.0521343281384344E-01 -6.6104544642075280E-01 +atom 3.3118020000000001E+00 5.3071409999999997E+00 6.3481040000000002E+00 H 1.1280749381197228E-01 0.0000000000000000E+00 -1.3359304863046975E+00 -3.5431917527717688E-01 -3.4652611675960711E-02 +atom 1.3235799120000001E+01 3.6427570000000000E+00 9.4499860000000009E+00 O -2.4048445548729955E-01 0.0000000000000000E+00 1.2733398687994366E+00 4.6860910599125805E-01 9.6654048014643515E-02 +atom 1.4011582120000000E+01 5.3658089999999996E+00 9.4322320000000008E+00 H 1.2618600827743318E-01 0.0000000000000000E+00 -8.1984214915214015E-01 5.2210535523408630E-01 -4.5629202318925172E-02 +atom 1.1922528119999999E+01 3.5572170000000001E+00 1.0806108000000000E+01 H 1.2709252076589508E-01 0.0000000000000000E+00 -1.8408429646571125E+00 2.5142068335541795E-01 4.8076006524881004E-01 +atom 3.5947200000000001E+00 1.1086732000000000E+01 4.6438210000000000E+00 O -2.3911214607393422E-01 0.0000000000000000E+00 1.1130118564423432E+00 -7.5241165464995374E-01 -1.8576935119291949E+00 +atom 3.5184720000000000E+00 1.2004984120000001E+01 6.2937289999999999E+00 H 1.2085487338523718E-01 0.0000000000000000E+00 -4.6564553810725134E-01 4.5199369176219278E-02 5.9918737143873058E-01 +atom 5.3841469999999996E+00 1.1024893000000000E+01 4.0395070000000004E+00 H 1.1432970790325545E-01 0.0000000000000000E+00 -1.5356701968734572E+00 -3.2586331654750028E-02 -4.2915711419071984E-01 +atom 1.1590388000000001E+01 1.9209348120000001E+01 1.5202306119999998E+01 O -2.5223593678294715E-01 0.0000000000000000E+00 8.8749240269019469E-01 7.1771165357799160E-01 4.5772867065350447E+00 +atom 1.2446247120000001E+01 1.9656825120000001E+01 1.6826641120000001E+01 H 1.2157920532657671E-01 0.0000000000000000E+00 -9.4399025949955762E-01 2.7900713263321144E+00 -2.2979540687418272E+00 +atom 1.2647024120000001E+01 1.7959823119999999E+01 1.4257096120000002E+01 H 1.2938590887683526E-01 0.0000000000000000E+00 9.2255280779389759E-01 -8.2725787875700674E-01 -1.4610941081587843E+00 +atom 4.4812680000000000E+00 1.1471221999999999E+01 1.4451514120000002E+01 O -2.5561223172115272E-01 0.0000000000000000E+00 -1.4889170858335612E+00 1.8596102572586199E+00 -1.8585272826939268E+00 +atom 5.0047280000000001E+00 1.0065291999999999E+01 1.5600608120000002E+01 H 1.4675428773950053E-01 0.0000000000000000E+00 9.2432048859270521E-01 -1.8483441601905635E+00 1.8743349246634571E+00 +atom 5.5823980000000004E+00 1.2976610120000002E+01 1.4755828120000002E+01 H 9.5187530631662992E-02 0.0000000000000000E+00 3.5413766636235672E-01 -2.4720002958694549E-02 1.2321338014602597E-01 +atom 1.7202882120000002E+01 1.7529761120000000E+01 1.7253330000000000E+00 O -2.3262615060399691E-01 0.0000000000000000E+00 -1.3631896533203576E+00 -2.1745503855595716E-01 3.1269552829065579E+00 +atom 1.5555362120000000E+01 1.7707306119999998E+01 8.1691300000000000E-01 H 1.2534333505776438E-01 0.0000000000000000E+00 -3.1532394246474049E+00 5.2738776328431991E-01 -2.0133666997614421E+00 +atom 1.6894325119999998E+01 1.7500357120000000E+01 3.5894670000000000E+00 H 1.2601298150049825E-01 0.0000000000000000E+00 2.8415860135488327E+00 -8.5987231059026081E-01 -3.0920225727607487E+00 +atom 1.9378391120000000E+01 6.9888079999999997E+00 2.3226305119999999E+01 O -2.3162640921739303E-01 0.0000000000000000E+00 1.5893105220874217E+00 -4.1009765239501000E-01 2.2227739249551490E+00 +atom 2.0527700120000002E+01 5.6217759999999997E+00 2.2608748119999998E+01 H 1.5557664421869905E-01 0.0000000000000000E+00 1.4066875325354353E-01 4.1544055492115645E-01 1.1524484884212986E-03 +atom 1.9530371120000002E+01 7.1390810000000000E+00 1.6151770000000001E+00 H 1.0795238217595809E-01 0.0000000000000000E+00 -6.9926614968973011E-01 7.7599849915099972E-01 -4.4297894527893161E-01 +atom 2.1806718119999999E+01 2.0124038120000002E+01 1.0813332000000001E+01 O -2.7373542473376206E-01 0.0000000000000000E+00 -2.6067046613611833E+00 2.9443180223524851E-01 2.3154025186392246E+00 +atom 2.3201606120000001E+01 1.9899746120000000E+01 9.5583250000000000E+00 H 1.2507380452379219E-01 0.0000000000000000E+00 3.7495283547547884E+00 6.5551464378312518E-01 -3.8887892182115280E+00 +atom 2.0232740119999999E+01 1.9309053120000002E+01 1.0157999999999999E+01 H 1.2056716757217957E-01 0.0000000000000000E+00 -7.3705370840274842E-01 -3.8854169373786823E-01 1.5464075665726834E-01 +atom 1.9414039119999998E+01 7.2969790000000003E+00 1.0339688000000001E+01 O -2.1024085620370941E-01 0.0000000000000000E+00 -1.4707317554509822E-01 -3.9922235539686146E-01 -3.3040579399185175E+00 +atom 1.7952081119999999E+01 7.6299729999999988E+00 1.1489841000000000E+01 H 1.5006708742334049E-01 0.0000000000000000E+00 -1.7705538134182714E+00 1.2224283954275779E+00 2.5052423855830259E+00 +atom 1.8860327119999997E+01 6.1703960000000002E+00 8.9271440000000002E+00 H 1.3704502049091657E-01 0.0000000000000000E+00 2.1736965202896741E+00 2.9514710937925761E+00 1.8885668593194052E+00 +atom 6.6526620000000003E+00 3.7843859999999996E+00 1.0913183000000000E+01 O -2.2739308508708000E-01 0.0000000000000000E+00 -8.2999835678414879E-01 2.5696016783823907E+00 -5.5344951126257735E-01 +atom 8.5366789999999995E+00 3.6389739999999997E+00 1.0933190000000000E+01 H 1.2578516874051948E-01 0.0000000000000000E+00 1.6448725271404459E+00 -7.5450052797596878E-01 4.9252847155619633E-01 +atom 6.1504919999999998E+00 5.3312030000000004E+00 9.9507670000000008E+00 H 1.0518508763186259E-01 0.0000000000000000E+00 -1.1076906595181102E+00 -4.3574451194997010E+00 1.7025658983120420E-01 +atom 8.1051540000000006E+00 1.9067267120000000E+01 2.2263393120000000E+01 O -2.7059328279462608E-01 0.0000000000000000E+00 1.5629201672090829E+00 -1.5648515121531541E+00 -1.4109727437161761E+00 +atom 9.1921739999999996E+00 2.0048709119999998E+01 2.1069146120000003E+01 H 1.3299672435351773E-01 0.0000000000000000E+00 -1.4332966725413443E+00 5.1176263595515614E-01 -2.1005700060410026E-01 +atom 6.9875889999999998E+00 2.0254576120000003E+01 2.3218594119999999E+01 H 1.3317148444609153E-01 0.0000000000000000E+00 -8.7294293681768276E-01 1.4994955036802129E+00 5.3287186581179935E-01 +atom 1.5623629999999999E+00 4.5630629999999996E+00 1.4742089999999999E+00 O -2.7798359361260522E-01 0.0000000000000000E+00 1.2928981733195550E+00 -6.2792684232915075E-01 -1.8793935503841452E+00 +atom 1.6216100000000000E-01 5.2350859999999999E+00 2.5507260000000000E+00 H 1.0460667762718608E-01 0.0000000000000000E+00 -3.0727671896362132E+00 3.7000398224066161E-01 9.0375882388266915E-01 +atom 8.3304400000000001E-01 3.5983070000000001E+00 2.2176000000000001E-02 H 1.2855042594087096E-01 0.0000000000000000E+00 3.7750966015506970E-01 2.3681333343300873E-01 1.2751255129378911E-01 +atom 1.4430870000000000E+00 1.6118487120000001E+01 1.0154954000000000E+01 O -2.4772935843378013E-01 0.0000000000000000E+00 -3.4139403670886734E+00 -1.6931739134941193E+00 3.2789756808149306E-01 +atom 6.4445000000000002E-02 1.4838290120000000E+01 9.9774569999999994E+00 H 1.3195572855546361E-01 0.0000000000000000E+00 2.4631992154433746E+00 3.6811734856909157E+00 -2.4499586185642672E-01 +atom 9.8432999999999993E-01 1.7354597120000001E+01 1.1508702000000000E+01 H 1.3604968028232867E-01 0.0000000000000000E+00 7.1494852439172640E-01 1.4177765094878765E+00 1.3807122369600173E+00 +atom 3.1796679999999999E+00 4.1268409999999998E+00 1.9353258120000000E+01 O -2.9075104206015095E-01 0.0000000000000000E+00 1.9500702680468076E+00 -5.4915154783384035E-01 2.4874322885501357E-02 +atom 2.0866430000000000E+00 3.0503350000000000E+00 1.8249854119999998E+01 H 1.4480109094420784E-01 0.0000000000000000E+00 -6.7414760933020013E-01 4.0884421025971923E-01 4.4652723919304782E-01 +atom 2.1039550000000000E+00 5.3712010000000001E+00 2.0283566120000003E+01 H 1.2405306802426698E-01 0.0000000000000000E+00 -2.1332767605467131E+00 5.7744205545182903E-01 2.0792336534027495E-01 +atom 1.9962778119999999E+01 9.0066399999999991E-01 1.7137299120000002E+01 O -2.2250361276354205E-01 0.0000000000000000E+00 -2.1078393841519712E-02 -1.7938013378653219E+00 1.9458481070506302E+00 +atom 1.8594053120000002E+01 2.3110115120000000E+01 1.6890096119999999E+01 H 1.1623679368982232E-01 0.0000000000000000E+00 3.0475017681381988E+00 1.3855536797198176E+00 5.4933829161057324E-01 +atom 1.9230006119999999E+01 2.6383690000000000E+00 1.7016920119999998E+01 H 1.4935175406248483E-01 0.0000000000000000E+00 -2.0613520296466217E-01 2.4590268092309162E+00 -4.6506506657774632E-01 +atom 1.3187104120000003E+01 9.3725070000000006E+00 1.1399421000000000E+01 O -2.1583420829672295E-01 0.0000000000000000E+00 -3.2746798588744670E+00 1.6339894767503425E+00 -1.1979006277252975E+00 +atom 1.3322475120000000E+01 8.4010140000000000E+00 9.7842009999999995E+00 H 1.0066800373129205E-01 0.0000000000000000E+00 3.3941189648152109E-01 4.1432698687575487E-01 2.1478552782071549E+00 +atom 1.1944099120000001E+01 1.0779756000000001E+01 1.1185758000000000E+01 H 1.1591760333120182E-01 0.0000000000000000E+00 4.5666698572740829E+00 -3.4409841540705055E+00 9.4200205116926128E-01 +atom 1.8499814120000000E+01 2.3340060120000000E+01 5.2177379999999998E+00 O -2.9821823707955697E-01 0.0000000000000000E+00 -4.5520831071409690E-01 -2.0434221346951218E+00 2.2944231015331891E+00 +atom 1.8572990120000000E+01 5.1064200000000004E-01 3.4482680000000001E+00 H 1.0405875762306126E-01 0.0000000000000000E+00 2.6104356710258114E-01 1.2141310643991072E+00 -4.1166509278115804E+00 +atom 1.7454767120000000E+01 1.0133170000000000E+00 6.2801569999999991E+00 H 1.2697713760380755E-01 0.0000000000000000E+00 -3.1062959614490095E+00 1.6970098318887568E+00 1.1250673924879109E+00 +atom 2.8010579999999998E+00 2.2795660119999997E+01 8.8208199999999994E+00 O -2.2799808968735891E-01 0.0000000000000000E+00 -2.5519316948389763E+00 -1.3783798993803353E+00 -4.2412453050611609E-01 +atom 3.4730560000000001E+00 4.3280400000000002E-01 7.4599739999999999E+00 H 1.5602063058146728E-01 0.0000000000000000E+00 5.6080300590133436E-01 1.9711638978529586E-01 -9.9400751802666526E-02 +atom 3.8266409999999995E+00 2.3024701120000000E+01 1.0391419000000001E+01 H 1.3667556411451762E-01 0.0000000000000000E+00 1.1070620329936423E+00 8.1504418884952323E-01 9.4333345679424541E-01 +atom 2.2092354120000000E+01 8.2930050000000008E+00 1.7548316119999999E+01 O -2.8970151133088934E-01 0.0000000000000000E+00 -1.7481377745764721E+00 1.8118803172009796E+00 -8.7460799660030719E-01 +atom 2.2387122120000001E+01 6.7051109999999996E+00 1.6567106119999998E+01 H 1.3950379247641392E-01 0.0000000000000000E+00 1.0391577002840910E+00 -9.2647528648047439E-01 4.0649174169068181E-01 +atom 2.3083917119999999E+01 8.2333010000000009E+00 1.9155891120000000E+01 H 1.3337962365609179E-01 0.0000000000000000E+00 1.7153563836254182E+00 -1.5676935920840307E+00 1.1506331930300877E+00 +atom 1.6468389120000001E+01 2.1570904120000002E+01 1.3416173120000000E+01 O -2.4099537473246418E-01 0.0000000000000000E+00 -1.5533453343342556E+00 6.7795678820108141E-01 1.0457264785845737E+00 +atom 1.7413654120000000E+01 2.2465172119999998E+01 1.4786510120000003E+01 H 1.0720696072918574E-01 0.0000000000000000E+00 -2.3250775399173582E+00 -1.8863009549168599E+00 -7.7764683723735339E-01 +atom 1.7663520119999998E+01 2.1100907120000002E+01 1.2029874120000001E+01 H 1.2224934050180579E-01 0.0000000000000000E+00 1.7967189018080385E+00 -1.4318971106834311E+00 -3.3312530858563263E+00 +atom 7.5629700000000000E-01 1.5759583119999999E+01 2.2143609120000001E+01 O -2.4462917829815120E-01 0.0000000000000000E+00 -9.6585893144928547E-01 1.1532504135836235E+00 -1.7574353153421443E+00 +atom 1.2189680000000001E+00 1.5564913120000002E+01 4.7672099999999995E-01 H 1.3960002404194785E-01 0.0000000000000000E+00 1.3676787848806155E-01 -1.0734655622810181E+00 7.7243961826606800E-01 +atom 1.6420740000000000E+00 1.4437829120000000E+01 2.1124082120000001E+01 H 1.2877013008236368E-01 0.0000000000000000E+00 4.3915580593372378E-01 -6.6004363443147351E-01 2.6673537725984509E-01 +atom 1.2850909120000001E+01 1.5978604120000000E+01 2.0349979120000000E+01 O -2.3798742739839651E-01 0.0000000000000000E+00 -2.4162738685002036E+00 -8.3357915661239623E-01 1.7165344655581911E+00 +atom 1.4140246120000000E+01 1.5207609119999999E+01 1.9203575120000000E+01 H 1.5261579366665501E-01 0.0000000000000000E+00 1.3436653317253344E+00 -2.9461576043045684E-01 -5.5550613577283692E-01 +atom 1.3259074120000001E+01 1.7803896120000001E+01 2.0619741120000000E+01 H 1.3374144429336654E-01 0.0000000000000000E+00 8.5067286586535218E-01 1.4082590515964379E+00 4.8357211286102320E-01 +atom 7.7363479999999996E+00 1.4704314119999998E+01 3.8353820000000005E+00 O -2.4792587901078389E-01 0.0000000000000000E+00 5.9137392954919499E-01 2.0547830191824357E+00 -2.0288456282366698E+00 +atom 6.4319980000000001E+00 1.5240709120000000E+01 5.0931629999999997E+00 H 1.2524189378796297E-01 0.0000000000000000E+00 -2.0484864471525968E+00 2.1060745287796531E-01 1.3113093492421286E+00 +atom 7.8598619999999997E+00 1.2818681120000001E+01 3.8212809999999999E+00 H 1.2095324712278729E-01 0.0000000000000000E+00 1.9341498100737862E+00 -2.7340352402548822E+00 -6.6040345936833467E-01 +atom 1.0271627000000001E+01 2.3233665120000001E+01 1.1299402000000001E+01 O -2.5279252798178103E-01 0.0000000000000000E+00 9.1396011387791898E-01 2.4610071776070166E+00 5.7170630688027624E-01 +atom 9.7876250000000002E+00 2.1409467120000002E+01 1.1203951999999999E+01 H 1.2757789147357573E-01 0.0000000000000000E+00 -1.0699782545401781E-01 -2.4631730215206038E+00 -3.1387043948974935E-01 +atom 1.1099945000000000E+01 2.6231500000000002E-01 9.6816040000000001E+00 H 1.2023766070410410E-01 0.0000000000000000E+00 2.0720345286258962E-02 -9.2159073748886244E-01 -1.1099924919454833E+00 +atom 2.2977329120000000E+01 1.0991360000000000E+01 9.2626849999999994E+00 O -2.3043249812227926E-01 0.0000000000000000E+00 4.4770463747112377E+00 -1.1526962085477714E+00 -2.8121015134590737E+00 +atom 7.4519599999999997E-01 1.2402828120000001E+01 9.2643629999999995E+00 H 1.2196156752611605E-01 0.0000000000000000E+00 -1.7869295185663892E+00 -3.4572568115884872E+00 -8.6735196845031270E-01 +atom 2.1867170120000001E+01 1.1134606000000000E+01 1.0785213000000001E+01 H 1.3421462401000220E-01 0.0000000000000000E+00 -3.9578713217866284E+00 7.2621598344839466E-01 3.5625692743225614E+00 +atom 2.2490050119999999E+01 2.1388665120000002E+01 2.7020800000000000E+00 O -2.6976310364658085E-01 0.0000000000000000E+00 2.3616670771436015E+00 2.0230343534875912E+00 9.4178640057868956E-01 +atom 2.1225954120000001E+01 2.2343549119999999E+01 1.6718749999999998E+00 H 1.0089050426503159E-01 0.0000000000000000E+00 -9.5819419477533682E-02 -4.0372269600322841E-01 -8.4975569785831939E-01 +atom 2.2130430120000000E+01 1.9537315119999999E+01 2.5827360000000001E+00 H 1.1622442017346654E-01 0.0000000000000000E+00 -3.3215514656540446E-01 -2.6222698019762132E+00 -1.6960006367336272E-01 +atom 1.2838495119999999E+01 8.0361550000000008E+00 2.0935350120000003E+01 O -2.6643603849355407E-01 0.0000000000000000E+00 1.9185308709913644E+00 -3.2469406612439005E+00 4.5580184920823719E+00 +atom 1.2011557120000001E+01 9.1159160000000004E+00 2.2247355119999998E+01 H 1.2582192128431649E-01 0.0000000000000000E+00 -1.7693463890547004E-01 2.2541921776039779E+00 1.7657814031043408E+00 +atom 1.2846500120000000E+01 8.9498490000000004E+00 1.9281214119999998E+01 H 1.1702722124942476E-01 0.0000000000000000E+00 1.0802286819668062E-01 2.6593741230106605E+00 -6.7844334932672030E+00 +atom 2.0523758120000000E+01 4.7030409999999998E+00 4.7202679999999999E+00 O -2.0517705839608336E-01 0.0000000000000000E+00 -1.5589473558354145E+00 1.3148311171978464E+00 -2.9609279115179761E+00 +atom 1.9085319120000001E+01 5.5130340000000002E+00 5.6399759999999999E+00 H 1.0550886501042894E-01 0.0000000000000000E+00 6.9666450544438896E-01 -4.6634307130037501E-02 -6.7827603196095612E-02 +atom 2.0045470120000001E+01 4.4380839999999999E+00 2.9113709999999999E+00 H 1.0945746395538625E-01 0.0000000000000000E+00 1.2420242495646279E+00 -9.3185034931585242E-01 7.3825244395909440E-01 +atom 7.9902610000000003E+00 7.5561780000000001E+00 6.3158400000000003E-01 O -2.1073468347786953E-01 0.0000000000000000E+00 -1.8383572080730319E+00 5.2109189523326261E-03 3.0672464485758080E+00 +atom 9.0505160000000000E+00 8.3789909999999992E+00 1.9619610000000001E+00 H 1.3529723421269738E-01 0.0000000000000000E+00 3.3262746311299052E-02 9.8260470416338475E-01 1.6386998456814159E+00 +atom 9.1063620000000007E+00 6.8865740000000004E+00 2.2750269119999999E+01 H 1.3565850805070764E-01 0.0000000000000000E+00 1.0156530137755859E+00 -2.5231334615549379E+00 -3.3976868639675009E+00 +atom 2.2708452120000000E+01 1.4205266120000001E+01 4.5547690000000003E+00 O -2.2070130524189713E-01 0.0000000000000000E+00 1.7473880169140554E+00 -1.0362358359886974E+00 -2.9121509328320703E+00 +atom 2.1735787119999998E+01 1.3652712120000000E+01 6.0778169999999996E+00 H 1.2043467445457638E-01 0.0000000000000000E+00 -1.6165928575232158E+00 -4.6030882388702743E-01 2.2412086388775703E+00 +atom 2.2624765119999999E+01 1.2858916120000002E+01 3.2313639999999997E+00 H 1.3640932968234940E-01 0.0000000000000000E+00 5.5276141591112868E-02 4.2951999735715676E+00 2.2700694752167325E+00 +atom 1.1141560999999999E+01 1.3267886120000002E+01 8.1445310000000006E+00 O -2.3585776472999037E-01 0.0000000000000000E+00 2.7379762077417800E+00 1.1601447212459137E+00 3.4286755225109591E+00 +atom 1.0275976999999999E+01 1.1713756999999999E+01 7.5067670000000000E+00 H 8.0630712341651853E-02 0.0000000000000000E+00 1.1432678968092641E-01 8.1506401083501701E-01 9.0920001945895168E-02 +atom 1.1960026120000000E+01 1.2895835119999999E+01 9.8067200000000003E+00 H 1.1747429965144887E-01 0.0000000000000000E+00 -1.7349390131081026E+00 6.8288269181711891E-01 -3.3523925285403715E+00 +atom 8.0348579999999998E+00 2.2918185120000000E+01 1.7478927120000002E+01 O -2.5894551747423700E-01 0.0000000000000000E+00 -6.9633077944477692E-02 -1.9712207883323756E+00 9.8287825424521325E-01 +atom 7.7329729999999994E+00 2.1370580120000000E+01 1.8520488120000003E+01 H 1.2920903841339917E-01 0.0000000000000000E+00 7.0444865246529764E-01 1.5331453421641299E+00 -5.5987562915846467E-01 +atom 9.2023119999999992E+00 5.9294100000000005E-01 1.8403277119999998E+01 H 1.2650866550346915E-01 0.0000000000000000E+00 1.2610657253135440E+00 1.2121320776759203E+00 1.2541260239455236E+00 +atom 1.5187141119999998E+01 2.2712399120000001E+01 1.8823129120000001E+01 O -2.2311876148056808E-01 0.0000000000000000E+00 -2.4044052128774176E+00 -2.1380073131587358E+00 3.6660927404486054E-01 +atom 1.3608780120000000E+01 2.1792696119999999E+01 1.8339410120000000E+01 H 1.1349258021931473E-01 0.0000000000000000E+00 1.6316326911508778E+00 -2.4131855289480049E+00 -1.1034354330076201E+00 +atom 1.6110679120000000E+01 2.1726610120000000E+01 2.0144632120000001E+01 H 1.0766455078797760E-01 0.0000000000000000E+00 -6.7369632370877341E-01 9.9080912321162984E-01 -9.3712852971545824E-01 +atom 6.5985909999999999E+00 7.1627219999999996E+00 6.7163719999999998E+00 O -2.1024610067255159E-01 0.0000000000000000E+00 -1.9907653094061089E+00 -5.5205217159790134E+00 1.8707812417637832E+00 +atom 5.8164559999999996E+00 5.9575180000000003E+00 7.9438969999999998E+00 H 1.2512962864008512E-01 0.0000000000000000E+00 5.7389738420156231E+00 4.4879271464980857E+00 4.3104750725949742E-01 +atom 5.2527549999999996E+00 8.2507500000000000E+00 5.9574350000000003E+00 H 1.0724365658640164E-01 0.0000000000000000E+00 -1.9752148737998791E+00 2.6913978163177279E+00 -1.3351631705518119E+00 +atom 6.2141280000000005E+00 1.6936289120000001E+01 1.1911167120000002E+01 O -2.4271289094993506E-01 0.0000000000000000E+00 8.0314593776971244E-01 -2.2417893969675401E-01 4.5874131486567427E+00 +atom 6.3734469999999996E+00 1.5483409119999997E+01 1.3109008120000002E+01 H 1.0147909824707625E-01 0.0000000000000000E+00 -8.2915142531454733E-01 1.8591871680460814E+00 -6.7773788200862439E-01 +atom 6.2152149999999997E+00 1.6291240120000001E+01 1.0134869999999999E+01 H 1.1506523691615815E-01 0.0000000000000000E+00 -2.2418599813751486E-01 -1.6334337242613681E+00 -2.7790279801440483E+00 +atom 1.8920193120000000E+01 1.8192229120000000E+01 6.5713679999999997E+00 O -2.3576177873984405E-01 0.0000000000000000E+00 -1.3234987489714813E+00 -4.0523221847365143E+00 -1.6407039521625968E-01 +atom 1.8550553120000000E+01 1.6994950119999999E+01 5.1568189999999996E+00 H 1.2499399695919702E-01 0.0000000000000000E+00 -8.4263812076402600E-01 2.2598414693979727E+00 3.4297989593930627E+00 +atom 2.0155638119999999E+01 1.9496784120000001E+01 5.9858079999999996E+00 H 1.2349782973025965E-01 0.0000000000000000E+00 2.1397726167904514E+00 1.5967344199549043E+00 -5.1206794934515620E-01 +energy -4.8942642280032924E+03 +charge -1.3877787807814457E-17 +end diff --git a/examples/interface-LAMMPS/4G-examples/water-test/correct-input-data/input.data-h2o-36 b/examples/interface-LAMMPS/4G-examples/water-test/correct-input-data/input.data-h2o-36 new file mode 100644 index 0000000000..e4d00ad8a1 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/water-test/correct-input-data/input.data-h2o-36 @@ -0,0 +1,44 @@ +begin +comment Values for ['energy', 'charge', 'force of atom'] were set to default values +lattice 1.3443888628000000E+01 0.0000000000000000E+00 0.0000000000000000E+00 +lattice 0.0000000000000000E+00 1.3443888628000000E+01 0.0000000000000000E+00 +lattice 0.0000000000000000E+00 0.0000000000000000E+00 1.3443888628000000E+01 +atom 1.0281570000000000E+00 6.8756146279999992E+00 8.4965726279999991E+00 O -2.8256347534442394E-01 0.0000000000000000E+00 -2.9283692352115263E+00 -2.1942965040430695E-01 -7.8128583031086121E-02 +atom 2.0441220000000002E+00 6.7232386279999998E+00 1.0082655627999999E+01 H 1.2277837277223855E-01 0.0000000000000000E+00 1.9482823532380507E+00 3.1792184330776235E-01 2.2469585801699852E+00 +atom 2.0479959999999999E+00 7.7664106280000009E+00 7.1784396279999996E+00 H 1.2747526484297358E-01 0.0000000000000000E+00 8.9380603941331793E-01 2.7100055065674783E-01 -2.0117787682273802E-01 +atom 1.1192644628000000E+01 5.0014000000000003E+00 2.3129659999999999E+00 O -2.0320633594884582E-01 0.0000000000000000E+00 2.8271820248615240E+00 3.8199554621973880E-01 3.5845413797895835E+00 +atom 1.0184262628000001E+01 4.6480459999999999E+00 7.5432200000000005E-01 H 1.5077528010356028E-01 0.0000000000000000E+00 -1.1936480532254552E+00 -2.3140105928612867E-01 -2.3175789249624752E+00 +atom 1.2084808628000001E+01 6.6565360000000000E+00 2.1242049999999999E+00 H 1.0545961981723478E-01 0.0000000000000000E+00 -3.4603179700863103E+00 -1.3868476023525984E+00 -1.0545047365673061E+00 +atom 7.9033536279999996E+00 3.0212699999999999E+00 6.9125696280000009E+00 O -2.3518637803977813E-01 0.0000000000000000E+00 4.2372154470977669E-01 1.8073177424203288E-01 3.0951853714291844E-01 +atom 8.8537476279999989E+00 1.9672839999999998E+00 5.6648090000000000E+00 H 1.1004800576876206E-01 0.0000000000000000E+00 7.7840436378832478E-02 5.2958376699306908E-01 -2.2524862715071485E+00 +atom 7.7022636279999999E+00 2.0587849999999999E+00 8.5263396280000006E+00 H 1.2457842239861067E-01 0.0000000000000000E+00 -2.3265786214644388E-01 2.0210037813235607E-01 2.1477750389810897E+00 +atom 7.8743726279999988E+00 1.0387881627999999E+01 1.1051255628000000E+01 O -2.2058240732065956E-01 0.0000000000000000E+00 -3.4565727104575689E-01 2.5528939648646114E+00 -3.8700539207258222E+00 +atom 9.2086816279999990E+00 9.1761326279999995E+00 1.1619012628000000E+01 H 1.2797577200732241E-01 0.0000000000000000E+00 1.5078420052350747E-01 -2.1634546570493454E+00 1.1018383816958270E+00 +atom 8.1086836279999996E+00 1.0767815628000001E+01 9.2150046279999991E+00 H 1.1917909653994410E-01 0.0000000000000000E+00 -1.8331532626603048E-01 -1.1747870971878707E+00 6.7991269031499835E+00 +atom 3.8907250000000002E+00 8.2707826279999992E+00 1.8582870000000000E+00 O -2.6183165626861749E-01 0.0000000000000000E+00 7.0244269367983858E-01 -1.1111776866062637E+00 1.6022264684182443E+00 +atom 3.6563539999999999E+00 7.5442296280000001E+00 1.2963000000000000E-01 H 1.2478853272527493E-01 0.0000000000000000E+00 -9.2733544280998526E-01 1.2708147351939285E+00 -2.1037967614413642E+00 +atom 4.0430140000000003E+00 6.8683186279999999E+00 3.1156519999999999E+00 H 9.9154652510639180E-02 0.0000000000000000E+00 1.8655372292621097E-01 1.3721069236350780E+00 -8.0692036225339978E-02 +atom 4.7885530000000003E+00 1.2039224627999999E+01 6.5503749999999998E+00 O -2.7263628991795935E-01 0.0000000000000000E+00 -1.1292771081345108E+00 -9.0760280713822394E-01 -1.5762793800709740E-01 +atom 4.6924869999999999E+00 1.1124599999999998E-01 5.4261629999999998E+00 H 1.1434733344402727E-01 0.0000000000000000E+00 -9.8293571178456843E-02 1.0082309420963453E+00 -5.8307946025373902E-01 +atom 5.5979869999999998E+00 1.2520381627999999E+01 8.1887696280000011E+00 H 1.1263403257973484E-01 0.0000000000000000E+00 -5.8627648478079153E-01 3.6509413794346102E-01 -1.1572643025824929E-01 +atom 4.8991110000000004E+00 3.3909980000000002E+00 1.3105727628000000E+01 O -2.7372231339107428E-01 0.0000000000000000E+00 1.0579372843395085E+00 1.1643437983388070E+00 1.2704653330434790E+00 +atom 4.0105050000000002E+00 2.4129309999999999E+00 1.1754866627999998E+01 H 1.3658196132808181E-01 0.0000000000000000E+00 -2.7108633263781412E+00 -1.3756498865725824E+00 -1.9441844331785387E+00 +atom 3.6245479999999999E+00 4.2738459999999998E+00 7.4217699999999998E-01 H 9.0172983387061936E-02 0.0000000000000000E+00 -4.0507125991796944E-01 -1.6796036702909269E+00 -1.4731090864111782E-01 +atom 1.1298731628000001E+01 1.2691991628000000E+01 4.4432619999999998E+00 O -2.5637106920821656E-01 0.0000000000000000E+00 -2.8283675022934567E+00 1.2289852492197650E+00 4.1542682352061577E-01 +atom 1.1360284628000000E+01 1.3169730628000000E+01 6.2705669999999998E+00 H 1.1847178479117913E-01 0.0000000000000000E+00 1.1556735718984914E+00 -7.1030210772562219E-01 1.8949900190596836E+00 +atom 1.2995212628000001E+01 1.2061610628000000E+01 3.8995389999999999E+00 H 1.3767024849619425E-01 0.0000000000000000E+00 2.6903838305192367E+00 -9.4978647053313636E-01 -1.3294639818356677E+00 +atom 1.2764696627999999E+01 1.5378200000000000E-01 1.0125363628000001E+01 O -2.2955663167309948E-01 0.0000000000000000E+00 -1.6237528514361890E+00 -1.7798214425490955E+00 -1.0320891233855798E+00 +atom 1.1249884628000000E+01 1.2710340000000000E+00 9.9575596280000003E+00 H 1.3433991100513273E-01 0.0000000000000000E+00 5.0306812661490385E-01 6.4606072642904910E-02 1.2035900324044681E-01 +atom 8.4522900000000001E-01 1.2098420000000001E+00 1.0488610628000000E+01 H 1.3761295680984548E-01 0.0000000000000000E+00 2.3015420911979811E+00 1.6439986297320848E+00 8.3471087553758916E-01 +atom 8.8003156279999999E+00 8.1706076280000008E+00 6.1612819999999999E+00 O -2.3412971681479525E-01 0.0000000000000000E+00 4.7823813809165792E+00 4.5453029913715861E+00 -3.2129178691353069E+00 +atom 7.4882556279999992E+00 6.9694036280000002E+00 6.7989826280000001E+00 H 1.1415705913922836E-01 0.0000000000000000E+00 -5.1160186352989925E+00 -5.4134409660054734E+00 1.5484060579498757E+00 +atom 8.7161336279999979E+00 9.7785886279999996E+00 7.1504036279999994E+00 H 1.1034962117814637E-01 0.0000000000000000E+00 1.2454296150285611E+00 -3.2682486247550602E-01 -2.3874749634340637E+00 +atom 3.1354829999999998E+00 3.7303289999999998E+00 4.8504040000000002E+00 O -2.2006091505768430E-01 0.0000000000000000E+00 -1.2832754207323978E+00 -1.4767181813664836E+00 -1.6544059920266059E+00 +atom 2.5813579999999998E+00 2.1819250000000001E+00 3.9195639999999994E+00 H 1.3641844939732595E-01 0.0000000000000000E+00 -1.8176714669371274E+00 -3.7272692203761654E-01 -2.5341845334408836E-01 +atom 4.8735999999999997E+00 4.2146619999999997E+00 4.2887670000000000E+00 H 1.1534057032122745E-01 0.0000000000000000E+00 2.8905795806354817E+00 1.2490296651432349E+00 4.4489626141762684E-01 +atom 1.2696753628000000E+01 9.5005796279999988E+00 1.3316218628000000E+01 O -2.0590918634609703E-01 0.0000000000000000E+00 3.6313703894020638E-01 -2.9210646513595001E-01 7.7685508623495614E-01 +atom 1.2096099628000001E+01 8.3233416279999997E+00 1.2230289999999999E+00 H 1.0721155781927215E-01 0.0000000000000000E+00 2.1821057837216054E+00 -8.1494640847712330E-01 1.1342821157055141E-02 +atom 1.1423969628000000E+01 1.0874955628000000E+01 1.3066854628000000E+01 H 1.1823488614823414E-01 0.0000000000000000E+00 4.8731746833591910E-01 4.0378869734607514E+00 -3.3331890572564116E-01 +energy -9.1689613647168449E+02 +charge 1.2212453270876722E-15 +end diff --git a/examples/interface-LAMMPS/4G-examples/water-test/correct-input-data/input.data-h2o-768 b/examples/interface-LAMMPS/4G-examples/water-test/correct-input-data/input.data-h2o-768 new file mode 100644 index 0000000000..dbfa7ca042 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/water-test/correct-input-data/input.data-h2o-768 @@ -0,0 +1,776 @@ +begin +comment Values for ['energy', 'charge', 'force of atom'] were set to default values +lattice 3.7285997399999999E+01 0.0000000000000000E+00 0.0000000000000000E+00 +lattice 0.0000000000000000E+00 3.7285997399999999E+01 0.0000000000000000E+00 +lattice 0.0000000000000000E+00 0.0000000000000000E+00 3.7285997399999999E+01 +atom 1.5393882899999998E+01 1.5450053199999997E+01 1.7958337699999998E+01 O -2.4222446839019240E-01 0.0000000000000000E+00 2.5194620416878477E+00 -2.7841022844887866E+00 3.1373061741649120E+00 +atom 1.6432138200000001E+01 1.3949797700000000E+01 1.8450596200000000E+01 H 1.1386982862045239E-01 0.0000000000000000E+00 -1.9441343743148316E+00 5.6476874344034984E+00 -3.8727363556617772E-01 +atom 1.4070126000000000E+01 1.4920389399999999E+01 1.6718101000000001E+01 H 1.2418670170342477E-01 0.0000000000000000E+00 -2.9206537098779428E+00 8.7253250356032741E-01 -1.8899052829142506E+00 +atom 3.6059676629999998E+01 3.2862872289999999E+01 2.4082668000000002E+01 O -2.5015097410068982E-01 0.0000000000000000E+00 1.1035581541852670E-01 4.0384347155401450E+00 -1.8911558759887759E+00 +atom 3.4902844879999996E+01 3.1394445479999998E+01 2.3806029100000000E+01 H 1.2159813276226661E-01 0.0000000000000000E+00 -1.5974023319356156E+00 -4.0680132143421899E+00 5.4469839242707652E-01 +atom 9.0164502999999979E-02 3.2396508670000003E+01 2.5355632900000000E+01 H 1.4148988835321463E-01 0.0000000000000000E+00 2.1023623505852425E+00 -1.7905690317635359E+00 2.5883923469775314E+00 +atom 2.7548937800000002E+00 1.8038048199999999E+01 2.3447117099999999E+00 O -1.8820599335966476E-01 0.0000000000000000E+00 8.5978555199458329E-01 -2.9311392719122429E+00 -2.7157286309182860E+00 +atom 3.3076178899999999E+00 1.7995947000000001E+01 4.1513068999999998E+00 H 1.1764632210040805E-01 0.0000000000000000E+00 4.2455225941780850E-01 3.6128032553800399E-01 3.0332506951007288E+00 +atom 3.2489022099999998E+00 1.6422952200000001E+01 1.4970769500000001E+00 H 9.4849123473162933E-02 0.0000000000000000E+00 -1.6052306939944729E+00 3.5583316951324466E+00 1.5468061586508721E+00 +atom 5.7654864000000003E+00 1.3165752199999998E+01 1.7214741799999999E+01 O -2.5025289652527360E-01 0.0000000000000000E+00 -2.7869004299296024E-01 -5.2942145434031207E-01 -1.4529540175624620E+00 +atom 5.8948910699999999E+00 1.4685190299999999E+01 1.8330819699999999E+01 H 1.4720762296202070E-01 0.0000000000000000E+00 2.9646176474973374E-01 9.1380527487176189E-01 5.2160211007622281E-01 +atom 6.5253755099999990E+00 1.1673921099999999E+01 1.8091142000000001E+01 H 1.1844706167061329E-01 0.0000000000000000E+00 3.6044768133295257E-01 -4.5014250215810014E-01 2.7952837632748544E+00 +atom 1.0226527000000001E+01 1.5583800399999999E+01 2.3403521199999999E+00 O -2.7528041849725271E-01 0.0000000000000000E+00 3.2713253283634640E+00 8.1317565392602917E-02 2.0424052906639147E+00 +atom 9.5287928500000003E+00 1.6704330500000001E+01 9.8807921299999990E-01 H 1.3524603087422304E-01 0.0000000000000000E+00 -1.3748785827840533E+00 7.8583362872785079E-01 -1.4861598457506251E+00 +atom 8.9740278399999998E+00 1.4227169800000000E+01 2.7426729200000000E+00 H 1.1713260688545643E-01 0.0000000000000000E+00 -1.9448257326402540E+00 -1.0952063221617188E+00 -4.0797486781744347E-01 +atom 3.6695558138999999E+01 8.6084414200000001E+00 2.8275182270000002E+01 O -2.9449284862060399E-01 0.0000000000000000E+00 -1.8042656667405903E+00 -1.4752927614696636E+00 1.7088823990329671E+00 +atom 1.0505705700000001E+00 8.0763134399999998E+00 2.9046540130000000E+01 H 1.3038693983562516E-01 0.0000000000000000E+00 1.6488555514732961E+00 4.5791429938329087E-01 -2.9948607615339173E-01 +atom 3.7027252318000002E+01 9.8129282900000003E+00 2.6857349100000000E+01 H 1.3145920483623658E-01 0.0000000000000000E+00 1.4199485715338496E+00 1.1425245713325183E+00 -1.4497502848599981E+00 +atom 3.2095216399999998E+01 2.9637085199999995E+00 2.8941711350000002E+01 O -2.8747935808140285E-01 0.0000000000000000E+00 -1.4421083181495273E+00 1.1304083946814989E+00 2.6788661430002629E+00 +atom 3.3706211709999998E+01 3.9512113599999998E+00 2.8917231840000003E+01 H 1.2909488320284035E-01 0.0000000000000000E+00 2.3147698609034264E+00 1.6698409631088593E+00 1.9380134429830289E+00 +atom 3.2178613790000000E+01 1.5902007600000001E+00 2.7646494949999997E+01 H 1.2286310692521989E-01 0.0000000000000000E+00 -3.3719388796108551E-01 -2.0096673948659709E+00 -1.2165149773009618E+00 +atom 1.4797814199999998E+01 2.0533675400000000E+01 3.5723995129999999E+01 O -2.7158761489857874E-01 0.0000000000000000E+00 2.3687809727641170E-02 1.3309981423985082E+00 -1.0121158831656663E+00 +atom 1.4795414199999998E+01 1.9147500800000003E+01 3.7008353167000003E+01 H 1.3792710733002322E-01 0.0000000000000000E+00 6.0981676667433726E-01 -6.9787468442082501E-01 6.6023075019602273E-01 +atom 1.6424108700000001E+01 2.1489963700000004E+01 3.5832378480000003E+01 H 1.3096726137310311E-01 0.0000000000000000E+00 -8.2150428438420173E-02 -8.7612350257048044E-01 -6.9063402256510042E-01 +atom 1.1072483699999999E+01 3.6626488649000002E+01 6.8288579699999987E+00 O -2.6853885810991357E-01 0.0000000000000000E+00 -4.1564288192655374E-01 -7.9201183188909918E-01 -5.6272605735490644E-01 +atom 1.1156434799999998E+01 3.4790234210000001E+01 6.3904660800000004E+00 H 1.2922335820080838E-01 0.0000000000000000E+00 9.3120749127439251E-01 -9.3273807583231561E-02 -3.1807707512829969E-01 +atom 1.1800789800000000E+01 3.5977740000000002E-01 5.4140445799999997E+00 H 1.0996353993135109E-01 0.0000000000000000E+00 -5.9022118026045574E-02 -7.5507538655740492E-01 -1.7449053902417577E-01 +atom 4.0921074499999993E-01 5.7516139199999996E+00 1.4805055599999999E+01 O -3.1709236317733980E-01 0.0000000000000000E+00 -1.1391600829556481E+00 8.4066330379213827E-01 1.9963115816029058E+00 +atom 2.0083517999999998E+00 4.8504810100000002E+00 1.4355869599999998E+01 H 1.2876068948309802E-01 0.0000000000000000E+00 5.9783819640813829E-01 -2.3839511460644761E-01 -1.1648339836701900E+00 +atom 3.6688552924000000E+01 6.0675685699999997E+00 1.3237291599999999E+01 H 1.3976337566153765E-01 0.0000000000000000E+00 2.3672489762722820E-01 -4.4945902687729372E-01 -7.8513800445607396E-01 +atom 1.3827502200000000E+01 4.0298523199999998E+00 2.3190921300000003E+01 O -2.7220638543321540E-01 0.0000000000000000E+00 -2.2785968854114413E+00 -1.1220224038752462E+00 -5.1257342376211068E-01 +atom 1.5625536900000000E+01 4.6089985699999998E+00 2.3138679900000000E+01 H 1.2422954514253085E-01 0.0000000000000000E+00 6.5729690785909811E-01 5.7653295153873696E-01 6.3183523740589453E-01 +atom 1.3054836600000000E+01 4.5225341500000003E+00 2.4843590800000001E+01 H 1.3349710435513434E-01 0.0000000000000000E+00 5.9448628734296860E-01 -2.9643364025557144E+00 1.8465212149462835E+00 +atom 2.8802886399999998E+01 1.8401125100000002E+01 2.7122111100000001E+01 O -2.3052999393290657E-01 0.0000000000000000E+00 -2.7833770121987125E+00 -2.2336117792245958E-01 -9.8782965403248357E-01 +atom 2.9886120880000000E+01 1.6960611400000001E+01 2.6554146300000003E+01 H 1.4313086884207812E-01 0.0000000000000000E+00 3.8948542061316022E-01 -2.2383976671019483E+00 -2.6085610949992349E-01 +atom 2.9885920570000003E+01 1.9725278899999999E+01 2.7925193650000001E+01 H 1.5153078280028875E-01 0.0000000000000000E+00 1.8623239894770929E+00 2.6193186437230529E+00 1.2323883791588095E+00 +atom 3.4258675029999999E+01 2.0171968600000000E+01 1.1311946000000001E+01 O -2.8631817933236159E-01 0.0000000000000000E+00 -3.1886102097263600E+00 -5.9053658466961512E-01 -1.0262880246025907E+00 +atom 3.5276806559999997E+01 2.1654681699999998E+01 1.0732257399999998E+01 H 1.3450970017421907E-01 0.0000000000000000E+00 1.8035208969485390E+00 1.1548509979391997E+00 6.2576449721287553E-01 +atom 3.5179226770000000E+01 1.9279934699999998E+01 1.2700441200000000E+01 H 1.4346432925309599E-01 0.0000000000000000E+00 1.5283966352707397E+00 2.2060247518704956E-01 8.2574983984793882E-01 +atom 2.6629807199999998E+01 5.6543497199999990E+00 6.7033782699999991E+00 O -2.7407991072432075E-01 0.0000000000000000E+00 -4.8419554799236242E-01 2.1130729394677812E+00 1.5529181055706274E+00 +atom 2.7754513580000001E+01 5.5905601199999992E+00 5.1861322699999990E+00 H 1.0740771963653888E-01 0.0000000000000000E+00 1.1164223363738610E+00 -1.3712621408137229E+00 -1.1677262959514696E+00 +atom 2.5904570000000000E+01 3.9387410599999999E+00 7.0224056099999990E+00 H 1.3371162862940728E-01 0.0000000000000000E+00 3.1445449347268700E-01 -9.0877613115515776E-01 -2.3879433822172078E-01 +atom 3.6242399919999997E+01 2.9145423830000002E+01 1.2312038199999999E+00 O -2.4949408962371347E-01 0.0000000000000000E+00 1.1998852376134330E+00 -5.6616207254742190E-01 -6.9698182379208407E-01 +atom 3.6211251570000002E+01 2.7328000510000003E+01 7.1441852299999986E-01 H 8.8997280459092470E-02 0.0000000000000000E+00 -5.5002954856443564E-01 2.0284236747203463E-01 -8.3067715218018590E-01 +atom 3.4787444970000003E+01 2.9497319179999998E+01 2.3846076099999998E+00 H 1.5115482630135035E-01 0.0000000000000000E+00 -1.6614499673982293E+00 1.2895634847035031E+00 1.7121484789329826E+00 +atom 2.9593445769999999E+01 3.3710467369999996E+01 1.5760002300000000E+01 O -2.3068407364320223E-01 0.0000000000000000E+00 1.0232079826931517E-01 7.3355493657630699E-01 -2.2269104024534960E+00 +atom 2.8958652740000002E+01 3.2167942510000003E+01 1.6648101700000002E+01 H 1.2815243476205748E-01 0.0000000000000000E+00 -2.3223473146657794E+00 -3.9086625458438591E+00 1.0096403703365373E+00 +atom 3.0450493259999998E+01 3.4845697670000000E+01 1.7004101599999998E+01 H 1.0652585526290724E-01 0.0000000000000000E+00 -2.3493056169965645E-01 1.7568983486729812E+00 -1.9449341334005785E+00 +atom 6.9262128799999987E+00 2.3412918800000000E+01 2.4172154100000000E+01 O -2.5981773923098211E-01 0.0000000000000000E+00 -2.9540925001099683E+00 3.3774185944561985E+00 9.0239631382031071E-01 +atom 8.1436859500000001E+00 2.2072129799999999E+01 2.4711701099999999E+01 H 1.1136558142180467E-01 0.0000000000000000E+00 1.8692147551691796E+00 -1.9940403788143337E+00 5.5780592810232410E-01 +atom 7.0573258599999997E+00 2.3668094199999999E+01 2.2304331800000003E+01 H 1.4669009287895374E-01 0.0000000000000000E+00 1.1123394616591662E+00 -7.4623750864620930E-01 2.3227283753284861E-01 +atom 4.4874646199999999E+00 2.4342206800000000E+01 3.1739239239999996E+01 O -2.2844117614936127E-01 0.0000000000000000E+00 -3.6331105433370583E+00 4.7813730110710706E-01 -3.4340485573565505E+00 +atom 6.0102059399999987E+00 2.3257326300000003E+01 3.1464722499999997E+01 H 1.1025814501337598E-01 0.0000000000000000E+00 2.6985861445858923E+00 -1.7685045611898742E+00 -4.3658258572357045E-01 +atom 3.3388285999999998E+00 2.4205252600000001E+01 3.0244936410000001E+01 H 1.0537480888366428E-01 0.0000000000000000E+00 1.8928100228946867E+00 -7.6929035616951680E-01 2.7931007554709759E+00 +atom 2.8683096660000000E+01 2.5074921600000000E+01 2.5726040000000001E+01 O -2.5950238463037284E-01 0.0000000000000000E+00 -4.9189392783591614E+00 2.0039242075383235E+00 -4.8850343521149220E-01 +atom 3.0361462590000002E+01 2.5410620099999999E+01 2.4925126800000001E+01 H 5.9822167884872157E-02 0.0000000000000000E+00 1.6220934453487452E+00 6.9442089817358910E-01 -8.3810255061106398E-01 +atom 2.8866747799999999E+01 2.3717875299999999E+01 2.7028253999999997E+01 H 1.3993381923891249E-01 0.0000000000000000E+00 1.2987564257203446E-01 -3.7469347850502071E+00 3.4687657636705542E+00 +atom 3.3277151279999998E+01 3.4085169829999998E+01 4.5632124000000003E+00 O -2.9337512207041017E-01 0.0000000000000000E+00 -2.0956944090883125E+00 1.4879255377625282E+00 1.2085213543389843E+00 +atom 3.3435366709999997E+01 3.2212182889999994E+01 4.3683929700000004E+00 H 1.4068769442604895E-01 0.0000000000000000E+00 1.5528675218436014E+00 -3.4866977130028182E-01 -1.5607978940743168E+00 +atom 3.4617384739999999E+01 3.4940155630000000E+01 3.5415300799999994E+00 H 1.3167133406327558E-01 0.0000000000000000E+00 7.9746256864256526E-01 -1.4432760047009845E+00 -2.3252421331653308E-01 +atom 3.7581059200000002E+00 1.9605252900000000E+01 1.6196506299999999E+01 O -2.9481033990703231E-01 0.0000000000000000E+00 3.3335617326520692E+00 3.6910936221889851E-01 1.8201124918731779E-01 +atom 2.3262415299999994E+00 2.0726603200000000E+01 1.6709737000000001E+01 H 1.3132443186377463E-01 0.0000000000000000E+00 -1.3838664878710396E+00 5.0173684315928058E-02 -1.9580896823509208E-01 +atom 3.1347721999999996E+00 1.7830359699999999E+01 1.6016024200000000E+01 H 1.4044821258672710E-01 0.0000000000000000E+00 -1.3544933313577805E+00 -1.0804297086610453E+00 1.3245519362161645E-01 +atom 3.0843355990000003E+01 1.2163252500000000E+01 2.8494392389999998E+01 O -2.2687630676711493E-01 0.0000000000000000E+00 -1.8770807667178611E+00 1.5161114871814569E+00 -1.7759384819783683E+00 +atom 3.1594000559999998E+01 1.1261363700000000E+01 2.9975673110000002E+01 H 1.2746718624629116E-01 0.0000000000000000E+00 1.0128711455159569E+00 -1.7463342991784998E+00 3.1647791895776010E+00 +atom 3.1567342190000002E+01 1.3905339999999999E+01 2.8384640869999998E+01 H 1.3392867473732886E-01 0.0000000000000000E+00 -1.0596456628857138E+00 2.8667749293458539E-01 -5.9487305161331316E-01 +atom 2.5192628899999999E+01 1.0659943199999999E+01 2.2740650600000002E+01 O -2.7932991555263498E-01 0.0000000000000000E+00 -4.8272279372996207E-01 2.0721181026605180E+00 3.0020359402632204E+00 +atom 2.6129249000000002E+01 9.0689941300000001E+00 2.2337303700000000E+01 H 1.2925311059997957E-01 0.0000000000000000E+00 5.2658429925429484E-01 -2.1136299554103939E+00 -1.0602255662501299E+00 +atom 2.4334105500000003E+01 1.1297663399999998E+01 2.1182665900000000E+01 H 1.3579253615249426E-01 0.0000000000000000E+00 -1.5820699485858972E-01 -5.3362640823979113E-01 -1.4434832353036031E+00 +atom 2.3577298499999998E+01 3.1048604810000000E+01 3.1134916160000000E+01 O -2.5732498711662843E-01 0.0000000000000000E+00 -5.2781350999631127E-01 -1.8137087657869873E+00 -1.8890412274445454E+00 +atom 2.2542114099999999E+01 3.2627506900000000E+01 3.1054113359999999E+01 H 1.4468326256619560E-01 0.0000000000000000E+00 -2.3287733195464286E-01 9.4326429678595836E-01 5.1839809928575409E-01 +atom 2.4986142300000001E+01 3.1281766780000002E+01 3.2372597960000000E+01 H 1.4318388651246020E-01 0.0000000000000000E+00 7.8133078766677067E-01 1.1428960276867532E+00 1.2120154690129661E+00 +atom 1.2743292599999998E+00 3.1637135450000002E+01 1.1274429300000000E+01 O -2.2430986608110826E-01 0.0000000000000000E+00 -1.3516662589069728E+00 6.7855431658976584E-01 -8.2538706637146986E-01 +atom 2.3814442100000002E+00 3.3037698409999997E+01 1.1893930599999999E+01 H 1.2828656403963398E-01 0.0000000000000000E+00 1.4606896688125484E+00 7.3633844285516570E-01 1.2895966014237112E+00 +atom 1.7378677399999998E-01 3.2275312970000002E+01 9.8770731499999975E+00 H 1.3667864119905754E-01 0.0000000000000000E+00 -1.0710029502342429E+00 -2.5253460154385459E+00 1.9359591442834667E+00 +atom 1.9087983900000005E+01 9.2062071499999991E+00 1.3209104399999999E+01 O -2.1364036167343936E-01 0.0000000000000000E+00 -1.9645148832701154E-01 1.7189467310369915E+00 4.7472235092599275E+00 +atom 1.9152366800000003E+01 9.5094590599999993E+00 1.5073226599999998E+01 H 1.1270636086369794E-01 0.0000000000000000E+00 5.5615870112818554E-03 -1.6633914697178425E+00 -4.9492810542086954E+00 +atom 2.0698276199999999E+01 8.3922737600000001E+00 1.2647373900000000E+01 H 1.1623505350140904E-01 0.0000000000000000E+00 7.5943612210771994E-01 -1.0979635037833333E+00 -1.1717818070596810E+00 +atom 1.6658066300000002E+01 9.0892841200000003E+00 2.4035228300000000E+01 O -2.5634943575263996E-01 0.0000000000000000E+00 2.4468951035290405E-02 -5.7497182895149179E-01 -2.0052776771188587E+00 +atom 1.7933251599999998E+01 9.4938423600000004E+00 2.2700575199999999E+01 H 1.3339245065497035E-01 0.0000000000000000E+00 -1.0834316550835046E+00 2.7810118428583330E-01 2.3625354969852275E+00 +atom 1.6421515999999997E+01 1.0591888500000000E+01 2.5156516199999999E+01 H 1.3524253837690148E-01 0.0000000000000000E+00 -3.1173993084212209E-01 1.9307693066987237E+00 7.0525585129766033E-01 +atom 2.1720708699999999E+01 5.4108263799999996E+00 1.7686402300000001E+01 O -2.6198803083701316E-01 0.0000000000000000E+00 -1.6903976178332918E+00 -2.0739877491390954E+00 -1.4951066250766305E+00 +atom 2.1674115700000002E+01 3.9276067899999996E+00 1.8856509400000000E+01 H 1.0450277445225770E-01 0.0000000000000000E+00 2.4616615746574771E-01 1.2037716885617109E+00 5.3703706211665947E-01 +atom 2.2583387600000002E+01 6.8594469699999996E+00 1.8539834700000000E+01 H 1.3582982465403778E-01 0.0000000000000000E+00 1.5745957268537110E+00 1.7950095319998505E+00 1.5531042004753113E+00 +atom 3.2669577869999998E+01 2.2394074900000000E+01 3.2437804849999999E+01 O -2.7581244203252647E-01 0.0000000000000000E+00 2.0589901970494711E+00 4.3591825868095393E+00 6.7158967072432252E-01 +atom 3.4074026109999998E+01 2.3616383700000004E+01 3.2114465149999994E+01 H 1.0851426582017311E-01 0.0000000000000000E+00 -1.2393696765283229E+00 -3.2620948166899426E+00 -1.5487975118575532E+00 +atom 3.2996332310000000E+01 2.0793522199999998E+01 3.1487790390000001E+01 H 1.4312849411430331E-01 0.0000000000000000E+00 7.2664962327204075E-01 -4.2701732584129315E-01 -7.2274416460463109E-01 +atom 1.4821235399999997E+00 3.5657960499999994E+00 3.4366689890000004E+01 O -2.5715047502084531E-01 0.0000000000000000E+00 -7.5361815388166875E-01 2.9281570134970760E+00 -2.5520952839861183E-01 +atom 7.0035896099999995E-01 2.2052102400000000E+00 3.5419645289999998E+01 H 1.2537467698593999E-01 0.0000000000000000E+00 -2.0318479593785335E+00 -1.6227955278266648E+00 2.0481350797859963E+00 +atom 2.8801618300000000E+00 2.8331586799999999E+00 3.3327555939999996E+01 H 8.8371116442566608E-02 0.0000000000000000E+00 8.8482937137038542E-01 -7.2512451924148180E-01 -6.8711060352270781E-01 +atom 2.7605482219999999E+01 1.9151151700000000E+01 1.8528989599999999E+01 O -2.2510236680896903E-01 0.0000000000000000E+00 4.0474177888566700E+00 5.5308148983653516E-01 2.5381905646730845E+00 +atom 2.8489824920000000E+01 1.7764361099999999E+01 1.7598375099999998E+01 H 1.2707691847061264E-01 0.0000000000000000E+00 -9.0289885793796398E-01 -1.4575552572991828E+00 -7.4865849801047291E-01 +atom 2.8844942249999999E+01 2.0064753100000004E+01 1.9624579200000003E+01 H 1.2968680278677985E-01 0.0000000000000000E+00 -3.6872302408627684E+00 -1.2742526460911829E+00 -2.3384529605020026E+00 +atom 6.8918236499999992E+00 1.0158808600000000E+01 2.1515221799999999E+01 O -1.9419883675617133E-01 0.0000000000000000E+00 -1.5724059734299964E+00 4.6725856429002299E-01 -1.1015159087557846E+00 +atom 7.0683448599999990E+00 1.1556104299999999E+01 2.2775170299999999E+01 H 1.2497456870502642E-01 0.0000000000000000E+00 2.5220717883317995E-01 1.4770526066643455E+00 8.6923688840488278E-01 +atom 5.1710050200000000E+00 9.3918349499999998E+00 2.1662185800000003E+01 H 1.5618595515534420E-01 0.0000000000000000E+00 -8.5046922106518841E-01 -9.8215144169610613E-01 -5.9701378218184920E-01 +atom 2.8733161169999999E+01 2.8208493830000002E+01 3.4400268429999997E+01 O -2.8632679659553739E-01 0.0000000000000000E+00 -1.8718043198970484E+00 2.4506088243277721E-01 -7.7343830420795479E-01 +atom 3.0550202770000002E+01 2.8298694240000000E+01 3.4911433680000002E+01 H 1.5091134333771983E-01 0.0000000000000000E+00 1.6278418737259110E+00 -1.1094793635853110E-01 5.7189352181355380E-01 +atom 2.7845360279999998E+01 2.6916503199999998E+01 3.5455557650000003E+01 H 1.1452191174045490E-01 0.0000000000000000E+00 2.0632985071017196E-01 6.0703360873331513E-01 1.0723533699415824E+00 +atom 2.2378936300000003E+01 1.8197212300000001E+00 2.4234673799999996E+01 O -2.4298325421952219E-01 0.0000000000000000E+00 8.1296412852923461E-01 1.0571466526347726E+00 2.3135559248142736E+00 +atom 2.2791815000000000E+01 1.9992244200000000E+00 2.2399360400000003E+01 H 1.2164469506302597E-01 0.0000000000000000E+00 7.4261525133459416E-01 7.0225044236196943E-01 -2.0833898597852700E+00 +atom 2.0937957699999998E+01 6.1473736000000001E-01 2.4441198199999999E+01 H 1.3669287080753534E-01 0.0000000000000000E+00 -1.6207853473200897E+00 -1.6027903954754155E+00 2.8988694593446424E-01 +atom 3.2010382810000003E+01 7.9779720899999997E+00 1.1057447099999999E+01 O -2.3494042783671359E-01 0.0000000000000000E+00 -1.7049364358074339E+00 2.7303275660135566E-02 -7.8431815683345563E-01 +atom 3.2759347420000005E+01 6.9931847799999991E+00 1.2485842000000000E+01 H 1.4496435085106196E-01 0.0000000000000000E+00 1.1123625185177051E+00 -1.2947756105193471E+00 1.5503657654740777E+00 +atom 3.3384665360000000E+01 8.8802501800000009E+00 1.0125617499999999E+01 H 1.1056202869532650E-01 0.0000000000000000E+00 1.1682818571625406E+00 1.2148001673011111E+00 -1.2471975141968659E+00 +atom 1.2056874100000000E+01 1.3503960299999997E+01 3.3424328819999999E+01 O -2.6695197382298347E-01 0.0000000000000000E+00 -9.9003137332815649E-01 -2.6330258575950896E+00 1.3117558368207693E-01 +atom 1.2481293399999998E+01 1.4885584399999999E+01 3.2206935119999997E+01 H 1.3801308398933651E-01 0.0000000000000000E+00 3.5095670803356160E-01 2.0876010998815651E+00 -3.3836968461884859E-01 +atom 1.2088279499999999E+01 1.4185569399999999E+01 3.5186568360000003E+01 H 1.3579103127040554E-01 0.0000000000000000E+00 4.9415861164673830E-01 1.3557935490648889E+00 8.2731881723511180E-01 +atom 1.1951125100000001E+01 1.0338185200000000E+01 1.1906886600000000E+01 O -2.5774682274834632E-01 0.0000000000000000E+00 5.0528119789178638E-01 -2.3549706274463937E+00 -1.8890497959821675E+00 +atom 1.1649524799999998E+01 1.1559811900000000E+01 1.3316756399999997E+01 H 1.3519751336101382E-01 0.0000000000000000E+00 -2.9155766609676703E-01 1.7839710671643734E+00 2.4129111058480799E+00 +atom 1.1028328300000000E+01 1.0917796399999999E+01 1.0363008699999998E+01 H 1.2250023586882916E-01 0.0000000000000000E+00 -4.1812685564569807E-01 3.7977005930202479E-01 5.5022458758144002E-02 +atom 2.3484167200000005E+01 2.2707742899999999E+00 3.2717225429999999E+01 O -3.0280160479503637E-01 0.0000000000000000E+00 -2.9116126294358646E+00 -6.7972763989592100E-01 5.7294464833887437E-01 +atom 2.4983645900000003E+01 1.1776886599999998E+00 3.2359740259999995E+01 H 1.2288284835807076E-01 0.0000000000000000E+00 1.3364553559232080E+00 7.7946311088036502E-01 -1.3523562815534795E-01 +atom 2.3988024799999998E+01 4.0884621699999997E+00 3.2602307400000001E+01 H 1.3988662921379347E-01 0.0000000000000000E+00 1.3377460006778770E+00 3.0017480663462587E-01 -6.8353079147431683E-01 +atom 2.3266552000000001E+01 1.7049239600000000E+01 1.0204683599999997E+01 O -2.5500922062303066E-01 0.0000000000000000E+00 1.1543445887702077E-01 2.1574776668557747E+00 -1.2729060003758448E+00 +atom 2.3294529399999998E+01 1.6549567600000000E+01 1.2026937100000000E+01 H 1.1451038440300079E-01 0.0000000000000000E+00 -1.6910720474717440E+00 -1.0665284099933423E+00 3.6212686730978199E+00 +atom 2.4468977100000000E+01 1.5961014300000000E+01 9.2346305199999978E+00 H 1.3905844036317599E-01 0.0000000000000000E+00 3.6863308841684950E-01 -3.2825143800496337E-01 -1.4483097255182866E+00 +atom 3.5160949340000002E+01 1.1135507900000000E+01 7.0086068299999988E+00 O -1.6745879234619876E-01 0.0000000000000000E+00 -5.5882035348595416E-01 -2.8953638908528456E-01 1.7909855206242755E+00 +atom 3.5850928039999999E+01 9.5137279499999980E+00 7.6903879000000002E+00 H 1.0754464139036467E-01 0.0000000000000000E+00 1.1232043774476128E+00 1.9468876085610451E+00 8.1647228855168263E-01 +atom 3.5229960249999998E+01 1.2463320200000000E+01 8.3514462199999979E+00 H 7.0083740523962948E-02 0.0000000000000000E+00 -9.1657016354481324E-01 -2.5740039682568217E+00 -2.5757276767534041E+00 +atom 1.4858304300000000E+01 5.0407575299999987E+00 1.5385507699999998E+01 O -2.9024567645409216E-01 0.0000000000000000E+00 1.0931754032384325E-01 5.6399966534307655E-01 1.1024856081590202E+00 +atom 1.4873473100000000E+01 6.5863513100000004E+00 1.6472695500000000E+01 H 1.2374889219482614E-01 0.0000000000000000E+00 -6.7706671354597414E-01 -8.0424836225020044E-03 -1.1726973629203012E+00 +atom 1.4290923500000000E+01 5.5019376400000004E+00 1.3642964700000000E+01 H 1.1826293297793333E-01 0.0000000000000000E+00 -3.3133420742483329E-02 3.9057659331076178E-01 -4.2837259593070476E-01 +atom 3.0800013230000001E+01 8.5965323599999994E+00 1.8700510599999998E+01 O -2.5204643075787114E-01 0.0000000000000000E+00 -6.5024776569753417E-01 3.7414576076142309E-01 1.4651091388557740E+00 +atom 2.9433008019999999E+01 9.4957377599999990E+00 1.7755018300000000E+01 H 1.3270363177221831E-01 0.0000000000000000E+00 7.0144906299581278E-01 -5.7534324699776684E-01 -4.3098306031398442E-01 +atom 3.1987235560000002E+01 7.7872023499999994E+00 1.7473008799999999E+01 H 1.4748088109709617E-01 0.0000000000000000E+00 -1.0861757731172006E+00 6.0646585627162242E-01 -1.0109822145814971E+00 +atom 1.7589880799999996E+01 3.4518109859999996E+01 2.3746243800000002E+01 O -1.9424155924900285E-01 0.0000000000000000E+00 8.1145971610092821E-02 6.9385101862133713E-01 3.7031644665339281E+00 +atom 1.7904644900000001E+01 3.3525168389999997E+01 2.5322965199999999E+01 H 1.0529324996619209E-01 0.0000000000000000E+00 -3.6350929955195521E-01 4.2379555547386953E+00 -2.7208800223976546E+00 +atom 1.6382118999999999E+01 3.3576260910000002E+01 2.2639312200000003E+01 H 1.2883331998539291E-01 0.0000000000000000E+00 -1.3600593357824302E+00 -1.3646000736711574E+00 -1.9270443526224097E+00 +atom 2.6376935400000001E+01 3.7229984027699999E+01 2.9855839899999994E+00 O -2.6018672967610279E-01 0.0000000000000000E+00 1.8610969838118050E+00 -4.8424266211405603E-01 -2.9674366043351197E-01 +atom 2.8124412360000001E+01 3.6243057500000002E-02 2.2722255999999996E+00 H 1.1068384476321821E-01 0.0000000000000000E+00 -1.5814484724312896E+00 -1.8320513910090697E-01 6.8514380738111813E-01 +atom 2.5136923500000002E+01 3.6971805863999997E+01 1.5831653099999998E+00 H 1.3239262392942844E-01 0.0000000000000000E+00 -1.6090675213036958E+00 -2.7170073349745366E-01 -1.0081871500946868E+00 +atom 5.2662812299999988E+00 3.1213131929999999E+01 4.1803141999999998E+00 O -2.4014041944901923E-01 0.0000000000000000E+00 1.9983843367888001E+00 1.7240315767846250E+00 -1.1977013751849668E+00 +atom 4.3542994000000004E+00 2.9741481240000002E+01 4.9376786399999997E+00 H 1.4754433809581249E-01 0.0000000000000000E+00 -1.3680290827702546E+00 -1.0717440777212055E+00 8.3947690747325554E-01 +atom 4.4136632499999999E+00 3.2817605789999995E+01 4.6997073199999990E+00 H 1.1584707714972295E-01 0.0000000000000000E+00 -9.0490669291881709E-01 -2.8282008588133616E-02 3.1250859014564641E-01 +atom 9.7199159700000006E+00 1.8532084999999999E+01 3.1195888170000000E+01 O -2.1652775766086624E-01 0.0000000000000000E+00 -1.0671061862627123E+00 -2.8066454539001278E+00 1.0304620860486871E+00 +atom 1.1115270799999998E+01 1.9513803400000000E+01 3.2008566790000003E+01 H 1.4611808822545186E-01 0.0000000000000000E+00 3.0069417574342325E+00 7.5073477029627766E-01 1.5062817478976981E-01 +atom 9.0533320799999988E+00 1.7254751099999996E+01 3.2418652479999999E+01 H 1.1980001626840063E-01 0.0000000000000000E+00 -1.4824211027210141E+00 3.0635932438385107E+00 -3.1411790511923128E+00 +atom 2.2411594500000003E+01 6.4665596799999996E+00 1.3722416399999999E+00 O -2.7679747682860301E-01 0.0000000000000000E+00 -2.1334142339892455E+00 1.8184514521917954E+00 2.3767870425790800E+00 +atom 2.1473991800000000E+01 8.0841916999999999E+00 1.6465353899999997E+00 H 9.8655355274166218E-02 0.0000000000000000E+00 1.9889919510162883E+00 -8.7124154384086439E-01 -1.7500505015719048E+00 +atom 2.3165606600000004E+01 6.4615953700000004E+00 3.6925466000000000E+01 H 1.4057016974247660E-01 0.0000000000000000E+00 3.0376948045619045E-01 3.8181359817666488E-01 -1.5555445610204834E+00 +atom 2.2010031500000000E+01 3.0336435059999999E+01 8.1784304599999995E+00 O -2.4256752367302864E-01 0.0000000000000000E+00 4.3871237820322060E+00 2.0567094470730343E+00 1.1327203773141952E+00 +atom 2.2870988799999999E+01 3.1021084730000002E+01 6.6418506700000002E+00 H 1.2122763504370124E-01 0.0000000000000000E+00 -2.7295739943626907E-01 -1.4784088164739115E+00 6.3399310029199810E-02 +atom 2.0167826299999998E+01 3.0113158250000001E+01 7.8213742599999989E+00 H 1.2127267997694759E-01 0.0000000000000000E+00 -6.6581501417971971E+00 -7.9300604181634160E-01 -9.9750672979918453E-01 +atom 1.6456345500000001E+01 1.4121426399999999E+01 5.2280539599999996E+00 O -2.6208436910659971E-01 0.0000000000000000E+00 1.2694262872621902E+00 -5.3403755026690758E-01 7.3206730227524452E-01 +atom 1.5477747099999998E+01 1.5350377699999997E+01 6.2783335099999995E+00 H 1.1244153320918331E-01 0.0000000000000000E+00 5.0885622192487823E-01 -2.4174462075592401E-01 -9.6724465353204414E-01 +atom 1.8136453800000002E+01 1.3803277800000000E+01 6.0324669100000001E+00 H 1.0655051698660674E-01 0.0000000000000000E+00 -1.4062655020649468E+00 7.1970401289984409E-01 -1.0086617851782012E-01 +atom 4.0523759600000000E+00 2.0600038800000000E+01 3.5241742689999995E+01 O -2.5955730967076440E-01 0.0000000000000000E+00 9.6016386300066059E-01 2.6967306656972161E+00 -9.4185305857268664E-01 +atom 3.5934332899999997E+00 2.0497052499999999E+01 3.3411488129999995E+01 H 1.4010954431494116E-01 0.0000000000000000E+00 2.3823301254652124E-01 2.7103259340137947E-01 -2.8798379103240990E+00 +atom 2.9077971900000001E+00 1.9477545199999998E+01 3.6242248740000001E+01 H 1.0695896143997599E-01 0.0000000000000000E+00 -2.4618094161020361E+00 -1.7443308257176275E+00 3.4552403512877152E+00 +atom 1.1873281600000001E+00 2.7025542299999998E+01 1.8307732900000001E+01 O -2.1114464198064753E-01 0.0000000000000000E+00 -4.5164447843086792E+00 7.2110809294858857E-01 1.8570662516756566E+00 +atom 2.6885511599999998E+00 2.5878794100000000E+01 1.8356312100000000E+01 H 1.5229846463267394E-01 0.0000000000000000E+00 3.4406345435301366E+00 -2.1661111383734095E+00 -5.1046954243260600E-01 +atom 1.4676746999999999E+00 2.8375776170000002E+01 1.7015702600000001E+01 H 1.6083866915987260E-01 0.0000000000000000E+00 1.4375111802270839E+00 9.4888140554776412E-01 -2.0309428853387579E+00 +atom 2.6079222200000000E+01 1.6275054699999998E+01 3.2514692140000001E+01 O -2.3331216926503193E-01 0.0000000000000000E+00 -8.6412199431352685E-02 -4.2681522846880355E+00 -3.4150744069717978E+00 +atom 2.4913510700000000E+01 1.6731172200000000E+01 3.1099017029999999E+01 H 1.2096873323462762E-01 0.0000000000000000E+00 2.7170286655852358E+00 -3.4691237822253518E+00 1.6533326735676674E+00 +atom 2.6499654200000002E+01 1.7826068200000002E+01 3.3509007449999999E+01 H 1.4187822995730284E-01 0.0000000000000000E+00 1.3165091107099058E+00 3.9682995301223674E+00 2.7130814724865067E+00 +atom 1.9768100099999998E+01 3.6213445499999994E+00 5.6344263300000001E+00 O -2.4164467124798344E-01 0.0000000000000000E+00 3.5051553896762488E-01 2.3966092564627437E+00 1.4236692853529624E+00 +atom 1.9261883999999995E+01 2.5488607200000000E+00 4.1631724999999991E+00 H 1.4107797238900657E-01 0.0000000000000000E+00 -7.1867348540560483E-01 -2.5200443194321958E+00 -2.2536232751833731E+00 +atom 1.8382615200000000E+01 4.8446757699999994E+00 6.0283699799999999E+00 H 1.4267732380102710E-01 0.0000000000000000E+00 2.0169302954751176E+00 -9.7560135418928784E-01 -1.3986094632253840E+00 +atom 3.2258721100000001E+00 2.4414505700000000E-01 1.4153294700000000E+01 O -2.5234831991504680E-01 0.0000000000000000E+00 -9.1757361769211632E-01 -1.8061913911409344E-01 4.3292910764375231E-01 +atom 4.5650548799999990E+00 1.4654882899999997E+00 1.4688060799999999E+01 H 1.1604308328409459E-01 0.0000000000000000E+00 1.7552989306536932E+00 2.6617224143694282E+00 1.8545054433767654E+00 +atom 3.9769078599999994E+00 3.6238841569999998E+01 1.2995903599999998E+01 H 1.3069678315271735E-01 0.0000000000000000E+00 3.4250680557345675E-01 -1.9722234861989800E+00 -1.4987870984972791E+00 +atom 1.7474348599999999E+01 3.6708803228999997E+01 2.9437072819999997E+01 O -3.0007194245735946E-01 0.0000000000000000E+00 -1.6242561734406230E-01 4.6294879609881390E-01 -3.0844318229255028E+00 +atom 1.7489666700000001E+01 3.4823977159999998E+01 2.9301955509999999E+01 H 9.1323349490277012E-02 0.0000000000000000E+00 -1.6507097161082612E-01 3.9926368136498658E-01 2.1704607992035285E-01 +atom 1.7694983499999999E+01 3.7212500281499999E+01 3.1245021049999998E+01 H 1.2988769383683504E-01 0.0000000000000000E+00 4.3298987364189279E-01 1.3850904652970245E-01 1.9984362412836560E+00 +atom 2.0993476000000001E+01 1.9713158200000002E+01 4.7145643499999990E+00 O -2.0116728615911891E-01 0.0000000000000000E+00 1.8589416709130124E-01 -1.0349030185382437E+00 -2.2573322610084916E+00 +atom 2.1247228400000001E+01 1.9725233500000002E+01 6.5871374300000003E+00 H 1.4134207738727961E-01 0.0000000000000000E+00 5.8773635479258923E-01 7.6280232709723916E-01 3.7923903651216930E+00 +atom 1.9196960600000001E+01 2.0146264500000001E+01 4.3195756799999998E+00 H 1.0808413822335765E-01 0.0000000000000000E+00 6.3292944120662734E-02 7.8997010133520162E-01 -9.4543837453676305E-01 +atom 9.6415962699999991E+00 2.3819601100000000E+01 3.2923487139999999E+01 O -2.6478830377213991E-01 0.0000000000000000E+00 -2.5839550110893321E+00 1.1883458526874188E-01 -1.0871890658297363E+00 +atom 9.2334626699999980E+00 2.2057970100000002E+01 3.2374718229999999E+01 H 1.0688616981250854E-01 0.0000000000000000E+00 8.3953083765606573E-01 9.7658091426967863E-01 1.9624676981826858E-01 +atom 1.1426606999999999E+01 2.3889723199999999E+01 3.3539834550000002E+01 H 1.4126523441076652E-01 0.0000000000000000E+00 1.5110770348993747E+00 -5.8166391166864495E-01 4.7143115924036560E-01 +atom 9.7001607700000001E+00 2.3198066400000002E+01 1.8167449099999999E+01 O -2.7469133904532095E-01 0.0000000000000000E+00 -4.1723441728609449E+00 -3.4146711186867651E+00 -8.9348956468608387E-01 +atom 9.3791510999999996E+00 2.2801881499999997E+01 1.6347820500000001E+01 H 1.4390137258332114E-01 0.0000000000000000E+00 9.9958739422146570E-01 -1.3546079433640149E-01 9.7281535307937228E-01 +atom 1.1051101400000000E+01 2.4513077700000000E+01 1.8296940700000000E+01 H 1.0834550846241221E-01 0.0000000000000000E+00 2.0514425634797151E+00 2.8895169084846946E+00 8.4619753793136643E-01 +atom 2.3381812000000000E+01 2.7675366179999997E+01 1.2352516099999999E+00 O -2.8930375377678852E-01 0.0000000000000000E+00 1.0322683045748260E+00 1.4478296116664484E+00 -2.3279088250973983E+00 +atom 2.2370109400000000E+01 2.6691945099999998E+01 2.4923956999999999E+00 H 1.0324847673305407E-01 0.0000000000000000E+00 -4.6363168442130120E-01 -1.6120578696719150E+00 1.3320626834958120E+00 +atom 2.5189149900000000E+01 2.7129375200000002E+01 1.3158049699999999E+00 H 1.0586636683792534E-01 0.0000000000000000E+00 1.0800775820678199E-01 -5.5326477486020087E-01 2.9000406352426727E-01 +atom 3.4076131269999998E+01 1.4927706400000000E+01 1.6282664600000000E+01 O -2.3179298589520655E-01 0.0000000000000000E+00 1.6428799030471160E+00 1.5516255891010724E+00 -2.7711031770852510E+00 +atom 3.2191609440000001E+01 1.4987531300000001E+01 1.6155911199999998E+01 H 1.5450814939081350E-01 0.0000000000000000E+00 -1.9865328024232518E+00 -7.4800493800798756E-02 2.1342070920414138E-01 +atom 3.4572123909999995E+01 1.4135425500000000E+01 1.7925025599999998E+01 H 1.3650070672705164E-01 0.0000000000000000E+00 8.4125525559389380E-01 -1.4136536262947574E+00 2.2812272964916094E+00 +atom 7.7782752799999990E+00 2.7987121859999998E+01 1.5986264799999999E+01 O -2.9884339975199886E-01 0.0000000000000000E+00 -8.1388192524845493E-01 8.5274941920227609E-01 9.4154301833998011E-01 +atom 9.0919580799999995E+00 2.7521693650000000E+01 1.4710066599999998E+01 H 1.3631287631957670E-01 0.0000000000000000E+00 7.8609690418862488E-01 1.6802196677211432E+00 -1.1256813354544040E+00 +atom 7.5435448400000000E+00 2.9862198840000001E+01 1.5993481699999998E+01 H 1.1897555742822455E-01 0.0000000000000000E+00 1.1005389405710257E+00 -1.4598510562728242E+00 -1.0233602467374177E+00 +atom 2.8911719510000001E+01 1.5168402700000000E+01 3.8255124500000002E+00 O -2.8265882080036508E-01 0.0000000000000000E+00 -4.1201793411958765E-01 7.6341402641764511E-01 -4.1690160562841641E+00 +atom 3.0502611910000002E+01 1.4332794200000000E+01 4.4102239499999998E+00 H 1.3671501051235616E-01 0.0000000000000000E+00 2.0277778460539175E+00 -1.1516828241672030E+00 1.3636891296471527E+00 +atom 2.7829926880000002E+01 1.5578756699999998E+01 5.3196338699999997E+00 H 1.3103607805710180E-01 0.0000000000000000E+00 -1.2396812505109434E+00 1.8994414922899786E-01 2.3035524991657899E+00 +atom 2.8946250469999999E+01 1.0071775400000000E+01 4.5000615300000002E-01 O -2.1884633577890006E-01 0.0000000000000000E+00 2.0283145918307413E+00 5.8334141482506298E-02 -1.7922802205425123E+00 +atom 2.8197248070000001E+01 1.0392046199999999E+01 2.1551400599999995E+00 H 1.6203124818893780E-01 0.0000000000000000E+00 -4.5825283062267003E-01 3.0106831195012501E-01 2.6706827023645188E+00 +atom 2.7603615169999998E+01 9.4372129399999984E+00 3.6567362897999999E+01 H 1.4274272608965152E-01 0.0000000000000000E+00 -6.1653234564346626E-01 -4.9636752120999422E-01 -8.7697944607907730E-01 +atom 2.7159117600000002E+01 4.6677803999999989E+00 2.1404801299999999E+01 O -2.2568518470500476E-01 0.0000000000000000E+00 1.9004200503000246E+00 2.1645641949803291E+00 -1.0078398706575653E+00 +atom 2.8583224630000004E+01 4.1566264799999999E+00 2.2536923000000002E+01 H 1.2810772946023657E-01 0.0000000000000000E+00 -2.8038626372981978E+00 9.8220798790317787E-01 -1.0475008269442290E+00 +atom 2.7796828329999997E+01 4.8550994999999997E+00 1.9635817400000001E+01 H 1.2665250612326226E-01 0.0000000000000000E+00 -1.4100695636349403E+00 3.0542028000810356E-01 1.8985117694182254E+00 +atom 1.2507020100000000E+01 1.4245401899999999E+01 2.2706716799999995E+01 O -2.3630761376951456E-01 0.0000000000000000E+00 -1.4390947124746580E+00 3.7846095045436040E-01 -1.0967400388514890E+00 +atom 1.2663164399999999E+01 1.3161538099999998E+01 2.1166610800000001E+01 H 1.3758607049184213E-01 0.0000000000000000E+00 7.6820733271900354E-01 -1.3479299368806332E+00 -9.7852865724675131E-01 +atom 1.1164120299999999E+01 1.5545503200000001E+01 2.2428466000000004E+01 H 1.2368233734341177E-01 0.0000000000000000E+00 4.5109087936787812E-01 2.3131995785225836E+00 -1.0902061748000305E-01 +atom 7.4396552499999995E+00 7.8342243999999992E+00 5.0112400099999999E+00 O -2.5846530763969006E-01 0.0000000000000000E+00 1.3738086872427195E+00 -5.4808490785343633E-01 -1.6192179629543506E+00 +atom 8.0777250600000006E+00 6.5745140600000003E+00 6.2670499499999996E+00 H 1.4185880194438796E-01 0.0000000000000000E+00 2.6985566950408746E-01 -6.4682342330317422E-01 5.5645170593979076E-01 +atom 6.2189110699999999E+00 9.0032637900000001E+00 5.8563425399999991E+00 H 1.2319639352180460E-01 0.0000000000000000E+00 -2.8168286815616081E+00 8.4412575024344250E-01 1.8144233268202914E+00 +atom 1.7753924099999999E+01 3.6072481420000003E+01 1.3782524799999999E+01 O -2.1113965003560720E-01 0.0000000000000000E+00 2.6870059947059679E+00 2.0443740399754655E+00 7.0100706837532023E-01 +atom 1.9178335500000003E+01 3.6853374838000001E+01 1.4748216399999999E+01 H 1.2439548797179803E-01 0.0000000000000000E+00 -1.8430450677981922E+00 -6.3409198999864302E-01 -1.0959354585248016E+00 +atom 1.7046000599999999E+01 3.4622709989999997E+01 1.4766431499999998E+01 H 1.4318285174085488E-01 0.0000000000000000E+00 -4.4147465779927481E-01 -1.2175410401966626E+00 9.2786409667216818E-01 +atom 2.1042232800000004E+01 2.4491342099999997E+01 1.9612830700000004E+01 O -2.4444067708686884E-01 0.0000000000000000E+00 1.2712442617000754E+00 1.6910469130782122E+00 -1.0594142805653068E+00 +atom 2.0872546700000001E+01 2.6182153700000001E+01 2.0439527300000002E+01 H 1.3091375606776381E-01 0.0000000000000000E+00 1.0739254999423800E+00 1.3455279259385664E+00 7.2445747509410477E-02 +atom 1.9945210899999999E+01 2.3239693300000003E+01 2.0507805000000005E+01 H 1.3698992688983122E-01 0.0000000000000000E+00 -2.2192308271926420E+00 -2.0771329526875175E+00 1.9142407984327812E+00 +atom 1.6554038699999998E+00 2.3503903400000001E+00 2.8929660569999999E+01 O -1.9390109134288036E-01 0.0000000000000000E+00 -1.6277790367241247E+00 -2.0720675720307415E+00 -5.1578541812989700E+00 +atom 9.5043020000000000E-01 1.8430593500000001E+00 2.7251358900000003E+01 H 1.2442628456474622E-01 0.0000000000000000E+00 8.3385102345478843E-02 1.2322308628815479E+00 3.8486168010980362E+00 +atom 3.1582633800000002E+00 3.4662755100000000E+00 2.8670280540000000E+01 H 1.1644356753900031E-01 0.0000000000000000E+00 -1.9410642142464404E-02 7.2761113141589129E-01 -3.3033229154091792E-01 +atom 2.3210258899999996E+01 2.8718615950000000E+01 1.6792151799999999E+01 O -2.6276272707684223E-01 0.0000000000000000E+00 -7.3675506738197685E-02 -4.4615920755109173E-03 -2.1415300471832057E+00 +atom 2.1772874599999998E+01 2.8421545330000001E+01 1.7982422199999998E+01 H 1.2146668796687912E-01 0.0000000000000000E+00 2.9736967565996725E-01 -3.0242523029318485E-01 1.9515532368843140E+00 +atom 2.4574104500000001E+01 2.9680038690000000E+01 1.7679089099999999E+01 H 1.3690110593734889E-01 0.0000000000000000E+00 -6.6386447107518975E-01 2.2360165388215472E-01 1.5643824318928499E+00 +atom 2.1948088200000001E+01 7.7508194499999998E+00 8.4713285599999999E+00 O -2.4099623038333953E-01 0.0000000000000000E+00 4.8190745736584878E-01 1.5576365864552377E+00 1.1583504498594643E+00 +atom 2.1551326900000003E+01 7.3460533400000001E+00 6.6686073099999987E+00 H 1.2632330050284116E-01 0.0000000000000000E+00 -1.5379717303311746E+00 -2.1583602508951456E+00 -3.5745933370990399E+00 +atom 2.2882629500000000E+01 9.3910185800000008E+00 8.5576418000000007E+00 H 1.4044938430934892E-01 0.0000000000000000E+00 2.3724532473069395E+00 1.2366608652170916E+00 1.9464222088775158E+00 +atom 1.7172491300000001E+01 2.3108963899999999E+01 1.0065830299999998E+01 O -2.1464275524206144E-01 0.0000000000000000E+00 1.0342623284159296E+00 -7.1040645114928358E-01 1.3390193180691632E+00 +atom 1.8258053900000000E+01 2.3157550699999998E+01 1.1611877599999998E+01 H 1.1173883522107118E-01 0.0000000000000000E+00 -8.5427530949575795E-02 -2.4054401292871512E+00 -1.7901284075971515E+00 +atom 1.6666228000000000E+01 2.4867985300000001E+01 9.5961389099999987E+00 H 1.4143123777561720E-01 0.0000000000000000E+00 -1.5804848075614679E+00 2.8411772980688861E+00 -1.2072162625506766E+00 +atom 1.1089081100000000E+01 2.9261171439999998E+01 2.3886711000000002E+01 O -2.9172873651839332E-01 0.0000000000000000E+00 2.0896757248681719E+00 -1.1244580035670189E+00 -1.1646381172114222E+00 +atom 1.0010788300000000E+01 2.9104651100000002E+01 2.5430681499999999E+01 H 1.1024233656204675E-01 0.0000000000000000E+00 -1.1999164109121720E+00 5.2721349588983168E-01 2.1768846215126603E+00 +atom 1.0252306600000001E+01 3.0417937060000000E+01 2.2648660700000001E+01 H 1.2641149252611100E-01 0.0000000000000000E+00 -4.1061237778103082E-01 -7.5790763470131625E-02 -7.4311402044190544E-01 +atom 1.7804903199999998E+01 2.8784973680000004E+01 1.3789429899999998E+01 O -2.8178471061521587E-01 0.0000000000000000E+00 3.1392856264124900E+00 1.1517900512251129E+00 -4.2116953117660721E-01 +atom 1.6702231000000001E+01 2.7499646219999999E+01 1.4627946700000001E+01 H 1.2093648309053852E-01 0.0000000000000000E+00 -2.0735677109444870E+00 -1.2256943034912713E+00 5.1353353058507212E-01 +atom 1.6750623099999999E+01 2.9888526499999998E+01 1.2675101800000000E+01 H 1.3692487174218423E-01 0.0000000000000000E+00 -1.5207132000999237E+00 2.1295771354107063E-01 -7.6634980444542400E-01 +atom 1.2658829400000000E+01 1.7133946500000000E+01 1.3571990400000001E+01 O -2.4992310179588617E-01 0.0000000000000000E+00 1.0364218237489724E+00 -2.2138379832412207E+00 2.7610201056823125E+00 +atom 1.0998604799999999E+01 1.6764739400000000E+01 1.2748336299999998E+01 H 9.4920681103222534E-02 0.0000000000000000E+00 -2.7364166167572346E-01 4.8353872916469320E-01 -5.7600251273151826E-01 +atom 1.3568825100000000E+01 1.8464856099999999E+01 1.2586265799999998E+01 H 1.4893153631132533E-01 0.0000000000000000E+00 3.2481212567802736E-01 1.4697809593639424E+00 -1.6399536775073966E+00 +atom 3.0270243619999999E+01 2.6080454300000003E+01 7.3346299399999992E+00 O -2.9111045855748674E-01 0.0000000000000000E+00 -1.9675923259872217E+00 -4.1977748623833477E+00 2.1590679576454748E+00 +atom 3.0292844750000000E+01 2.7237420300000000E+01 5.8406464800000002E+00 H 1.1340440861202489E-01 0.0000000000000000E+00 -9.6080838936258461E-01 1.4075181341269343E+00 -2.5717148317998211E+00 +atom 2.9090207920000001E+01 2.4642843299999999E+01 7.0001862099999999E+00 H 1.1002434871930311E-01 0.0000000000000000E+00 3.1179159029314816E+00 3.7877502195088142E+00 1.1826215551063732E+00 +atom 1.3744499700000000E+01 1.8320720999999999E+01 6.7923012199999997E+00 O -2.5102061019325778E-01 0.0000000000000000E+00 2.0779219574555872E+00 -3.0512130250204952E+00 3.4430133444399597E-01 +atom 1.2617761899999998E+01 1.9826222399999999E+01 6.9800417299999999E+00 H 1.3466102693668117E-01 0.0000000000000000E+00 -2.7896201692834128E+00 3.7853691507927456E+00 -9.7675986362783074E-01 +atom 1.3148419599999999E+01 1.7264655099999995E+01 5.3430003299999997E+00 H 1.4363183511874450E-01 0.0000000000000000E+00 -5.9924914135190577E-01 9.9599641512530568E-01 4.7888351920663963E-01 +atom 2.2622374599999997E+01 2.3226735399999999E+01 1.0651481000000000E+01 O -2.8379716248412301E-01 0.0000000000000000E+00 4.2643068235451598E-01 7.4957364553352501E-01 2.2942660913789754E+00 +atom 2.1639605500000002E+01 2.1802375200000004E+01 9.8922533200000000E+00 H 1.2269507967301027E-01 0.0000000000000000E+00 -7.8831333272682969E-01 -8.0641157772711503E-01 -1.9917619151159016E+00 +atom 2.3557395899999996E+01 2.4143498300000005E+01 9.2890055000000000E+00 H 1.4218029253836384E-01 0.0000000000000000E+00 -2.7470008525016326E-01 -6.7560142764751363E-01 -6.7616021895728007E-01 +atom 2.9698671389999998E+01 1.2334745099999999E+01 9.1630420200000007E+00 O -3.0029418063127550E-01 0.0000000000000000E+00 -2.8207768115205276E+00 -4.5513436274746683E-01 7.7917385033784692E-01 +atom 3.1460491409999999E+01 1.1663990600000000E+01 9.0321161300000004E+00 H 9.9263357123432525E-02 0.0000000000000000E+00 2.1214644193468868E-01 -5.9631476748246892E-01 5.3579848035172284E-01 +atom 2.8688297190000000E+01 1.1230275799999999E+01 1.0316453400000000E+01 H 1.1369990347831266E-01 0.0000000000000000E+00 2.1686070200365384E+00 -4.3238688519146201E-01 -1.2475192097072731E+00 +atom 2.5517045700000001E+01 6.7506459899999989E+00 2.7485212489999999E+01 O -2.7151150201837743E-01 0.0000000000000000E+00 1.4250310127421113E+00 1.9725625980693500E+00 -1.1953058986881606E+00 +atom 2.4403675800000002E+01 6.5684688299999996E+00 2.9001220719999999E+01 H 1.2665454615605629E-01 0.0000000000000000E+00 -1.5977333844183426E+00 -7.5034296646941112E-01 2.0202601552542192E+00 +atom 2.5581751800000003E+01 5.1096134800000002E+00 2.6550389499999998E+01 H 1.3100168873139051E-01 0.0000000000000000E+00 2.7487118889965945E-01 -2.6691167238743558E+00 -2.2478887086640240E+00 +atom 2.9236869559999999E+01 2.8213881440000002E+01 1.8511420800000000E+01 O -2.4302272954192328E-01 0.0000000000000000E+00 -1.0616707388556750E+00 2.7022007889000788E-01 6.2238709130030012E-01 +atom 2.9702201400000000E+01 2.8618547390000000E+01 1.6725147700000001E+01 H 1.1787244550139790E-01 0.0000000000000000E+00 -8.3551545610719962E-03 -1.0497106634430199E-01 -3.1870189344653266E+00 +atom 3.0250495980000000E+01 2.6734233399999997E+01 1.9106707300000000E+01 H 1.1375551357478333E-01 0.0000000000000000E+00 1.2175587261031826E+00 -1.8045406094679857E+00 1.0874879445583419E+00 +atom 3.7241484900899998E+01 2.4489407000000000E+01 2.8603318090000002E+01 O -2.0968667770571359E-01 0.0000000000000000E+00 -3.4200041375693430E-01 -2.1901683822476841E+00 6.2638460059716483E-01 +atom 1.5372562999999999E+00 2.3461579300000000E+01 2.8715728450000000E+01 H 1.3696913521048093E-01 0.0000000000000000E+00 -1.0691615344754133E+00 2.2125915272654391E+00 -4.1429403355897310E-01 +atom 3.6185607980000000E+01 2.4190792499999997E+01 3.0141829169999998E+01 H 9.9909423660045363E-02 0.0000000000000000E+00 -1.5259292980484400E+00 3.3474404903798644E-01 4.2533476054391228E-01 +atom 6.0449447699999990E+00 1.8260366900000000E+00 3.2302761240000002E+01 O -2.0826955204109948E-01 0.0000000000000000E+00 -1.6404255557834260E+00 1.2092554304800427E+00 -1.9682486827279628E+00 +atom 4.6448976999999996E+00 2.1884937199999994E+00 3.1086391770000002E+01 H 1.0189938296748298E-01 0.0000000000000000E+00 2.7441818282540340E+00 -1.5824108845184259E+00 1.3101933079331574E+00 +atom 7.3885683999999996E+00 3.1432136000000002E+00 3.2127296389999998E+01 H 1.3903601844196423E-01 0.0000000000000000E+00 2.4943525155322570E+00 -4.8436695644706779E-01 1.9754605507940570E-02 +atom 1.3994712699999999E+01 3.5096509680000004E+01 1.9631862200000004E+01 O -2.6649238039314949E-01 0.0000000000000000E+00 -3.6470848046609867E+00 -4.9664617069737155E-01 -1.2272375404160270E+00 +atom 1.2202371699999999E+01 3.5602506529999999E+01 1.9952089500000000E+01 H 1.2741781289406418E-01 0.0000000000000000E+00 3.4032091131145084E+00 -9.0539003791995640E-04 5.6714294478490390E-01 +atom 1.5138252099999999E+01 3.6067592699999999E+01 2.0780940399999999E+01 H 1.1848701710207638E-01 0.0000000000000000E+00 5.2443267551063677E-01 7.9157639001678393E-01 1.0498938481845814E+00 +atom 2.8095047900000001E+01 1.9245715499999999E+01 1.3090440899999999E+01 O -2.6253443733108006E-01 0.0000000000000000E+00 -3.7536440514615743E-01 -5.4685382072313005E-01 -7.5147349379294504E-01 +atom 2.8891805569999999E+01 1.8488761100000001E+01 1.1553109100000000E+01 H 1.1043684749375046E-01 0.0000000000000000E+00 -5.5354173511284344E-01 3.8711268391727595E-02 2.6857911558776298E-01 +atom 2.9292123269999998E+01 1.9119578199999999E+01 1.4547206299999999E+01 H 1.4357586716093720E-01 0.0000000000000000E+00 1.1231392540422840E+00 6.2349815730017388E-01 3.1096707145083822E+00 +atom 6.7168236700000001E+00 3.2069295029999999E+01 2.3064406099999996E+01 O -2.0771540272952058E-01 0.0000000000000000E+00 9.8653667419160318E-01 7.4630935886896099E-01 1.4877036001092880E+00 +atom 7.9326186599999993E+00 3.3089412660000001E+01 2.4090206099999996E+01 H 1.0597066506906673E-01 0.0000000000000000E+00 -3.8507442077993220E-01 -2.7665945995240619E+00 -1.4385437684332476E+00 +atom 5.7870065999999998E+00 3.3206292219999995E+01 2.1875396099999996E+01 H 1.3497762215703826E-01 0.0000000000000000E+00 -1.4181191815429426E+00 7.6630338523140495E-01 -1.6196110963021606E+00 +atom 1.0943018499999999E+01 8.2066572999999998E+00 3.2264231619999997E+01 O -2.5626859770321747E-01 0.0000000000000000E+00 -2.4859949960492909E+00 1.1226732747800894E+00 2.6186176299039932E-01 +atom 1.1492845700000000E+01 7.1145807799999989E+00 3.3705108109999998E+01 H 1.2658200555114987E-01 0.0000000000000000E+00 1.2324393861756271E+00 -1.7436739419514931E+00 -1.9471289429753399E-01 +atom 1.1968472699999998E+01 7.7915033600000001E+00 3.0732187179999997E+01 H 1.3849536102348239E-01 0.0000000000000000E+00 1.0996300950819706E+00 -1.1085021769774954E+00 1.5339170126549656E-01 +atom 1.7154149600000000E+01 2.7634457390000001E+01 3.1867062209999997E+01 O -2.7128969273659631E-01 0.0000000000000000E+00 2.0811538442810562E+00 1.1195804609877129E+00 -1.4847911266437064E-01 +atom 1.6611469400000001E+01 2.9253504820000003E+01 3.2676539620000000E+01 H 9.5802883330819544E-02 0.0000000000000000E+00 3.0796637521038311E-01 -2.4736603672152394E-01 -1.4211028283160784E-01 +atom 1.5936147399999998E+01 2.6263300500000000E+01 3.2322542900000002E+01 H 1.4288748894064476E-01 0.0000000000000000E+00 -8.1155239113688304E-01 -2.6062439082900055E+00 2.3765602575043663E+00 +atom 1.5931491100000001E+01 1.7639270600000001E+00 6.6122462199999987E-01 O -2.9198932085137119E-01 0.0000000000000000E+00 2.3041740473332188E+00 -5.3710629239866892E-01 9.1196518493014633E-01 +atom 1.5579431399999999E+01 1.5020979500000000E+00 3.6109134550000000E+01 H 1.2409086636616323E-01 0.0000000000000000E+00 -1.4155660261494734E+00 4.9048855970675598E-01 -5.7766216459152875E-01 +atom 1.4363405799999999E+01 2.3726078499999996E+00 1.5224313999999999E+00 H 1.2580389564892314E-01 0.0000000000000000E+00 -1.5391650879889212E+00 -1.5301407222671272E-02 -4.9330412106018412E-01 +atom 2.3866012800000000E+01 2.0401609999999998E+01 2.4335228000000001E+01 O -2.6357675567467798E-01 0.0000000000000000E+00 -3.9121990691927272E-01 8.3653627370774003E-02 -3.6532178066864534E+00 +atom 2.2807817200000002E+01 1.9382609200000001E+01 2.5523894100000003E+01 H 1.3017629102234990E-01 0.0000000000000000E+00 -3.2636429611192558E-01 -1.2465703421705427E+00 1.3010077329416809E+00 +atom 2.5341537400000004E+01 2.1125435600000003E+01 2.5267947700000001E+01 H 1.3493478052563443E-01 0.0000000000000000E+00 7.4400415627330996E-01 2.9948257961274011E-01 1.6133513804688770E+00 +atom 1.4102685999999999E+01 2.9045302359999997E+01 3.7030251313999997E+01 O -2.6219541637988797E-01 0.0000000000000000E+00 -1.4344965181073815E-01 2.8728750404108699E-01 2.5589973724895674E+00 +atom 1.3138107400000001E+01 3.0346760520000000E+01 3.6057184079999999E+01 H 1.2236943552414220E-01 0.0000000000000000E+00 -6.0981525809019044E-01 2.5056098650743586E+00 -2.2011398532824162E+00 +atom 1.3527842599999998E+01 2.9050616269999999E+01 1.5444183699999998E+00 H 1.0667278437144286E-01 0.0000000000000000E+00 1.7259066946582982E+00 -2.0723644402083146E+00 -1.6726866344443365E+00 +atom 2.2973578300000003E+01 1.4122700099999998E+01 5.1011871900000001E+00 O -2.6662402038033134E-01 0.0000000000000000E+00 7.1091057450267858E-01 1.1446266562602510E+00 8.9807427655319427E-01 +atom 2.1311645400000000E+01 1.4445138399999999E+01 4.2614987299999996E+00 H 1.2832549742816496E-01 0.0000000000000000E+00 -1.3748882231825548E+00 -2.0346447198616618E-01 -7.3602787998575026E-01 +atom 2.3292658499999998E+01 1.5457855800000001E+01 6.3998825799999990E+00 H 1.1601569685651358E-01 0.0000000000000000E+00 6.9828564288409023E-01 -1.8130041176742799E+00 -1.0095852144145994E+00 +atom 1.7215639400000001E+01 1.0476288300000000E+01 1.8162258000000001E+01 O -2.0593629416820436E-01 0.0000000000000000E+00 -1.7484603118786586E-02 -2.8220741826319268E-01 3.2782925642969307E-01 +atom 1.8450823000000000E+01 9.2017700700000002E+00 1.7513424299999997E+01 H 1.3982760246453274E-01 0.0000000000000000E+00 -6.7514886795722617E-01 5.1493159502459351E-01 2.0327694018927488E-02 +atom 1.7227563600000000E+01 1.1994526400000000E+01 1.7037143400000001E+01 H 1.3695312160751177E-01 0.0000000000000000E+00 4.6890603256423768E-01 -2.5351558925864337E+00 -8.6750573230394246E-01 +atom 7.3167531299999995E+00 5.7208794200000002E+00 1.8366391900000000E+01 O -2.9666163167496296E-01 0.0000000000000000E+00 2.1337167177069832E-02 -1.3454481527894859E+00 2.1575099371829207E+00 +atom 7.4821230700000001E+00 7.1807495499999998E+00 1.7177907200000000E+01 H 9.7488044757795364E-02 0.0000000000000000E+00 -1.3709457777095413E-01 8.8683304580892552E-01 -2.3143343512730725E+00 +atom 6.9647047200000003E+00 4.1455300099999999E+00 1.7383843899999995E+01 H 1.2349190638888617E-01 0.0000000000000000E+00 2.1791878857102165E-01 1.0696037275202008E+00 -1.9514380641645095E+00 +atom 1.4645840499999998E+01 2.4672530900000002E+01 2.8554771029999998E+01 O -2.0396643192033692E-01 0.0000000000000000E+00 1.7098808205088616E+00 -4.7923705183825399E-01 -3.1297732111356020E+00 +atom 1.5890187400000000E+01 2.4770314799999998E+01 2.7135932499999999E+01 H 1.3779097039142554E-01 0.0000000000000000E+00 -3.7219460730948604E+00 -5.4556066536395287E-01 3.7846475894145737E+00 +atom 1.4391815999999999E+01 2.6394901000000001E+01 2.9289604260000001E+01 H 1.3544826690092907E-01 0.0000000000000000E+00 -1.6538050175169983E+00 2.1073868594484710E+00 -2.8198214608641442E-01 +atom 7.6018768999999997E+00 2.4519190999999996E+01 8.4579795299999994E-01 O -2.7921250917781848E-01 0.0000000000000000E+00 2.4997328815441011E+00 -2.0924241328577770E-01 2.3781333593080607E+00 +atom 8.9676159900000005E+00 2.5762254700000003E+01 4.4503050399999999E-01 H 1.3295019897856178E-01 0.0000000000000000E+00 1.3938139008280894E+00 4.6302023829988681E-01 5.8748213790688109E-01 +atom 6.1819196799999991E+00 2.4725259900000001E+01 3.6902031506000000E+01 H 1.1398540463047739E-01 0.0000000000000000E+00 -3.9328115525698299E+00 1.4084015751295400E+00 -2.5409893769980498E+00 +atom 2.5279660200000000E+00 1.7981458499999999E+01 2.2402028700000002E+01 O -2.6872026560028428E-01 0.0000000000000000E+00 -2.4661235898238578E+00 -1.1926883388511664E+00 5.6957287230905185E-01 +atom 3.9794400900000002E+00 1.6798130900000000E+01 2.2149003799999999E+01 H 1.4059864690019500E-01 0.0000000000000000E+00 1.1862371560861804E+00 8.9975988120436112E-01 -1.0296624963921883E+00 +atom 2.9045525300000001E+00 1.9629821300000000E+01 2.1557974999999999E+01 H 1.3940354119526382E-01 0.0000000000000000E+00 1.3615539547335378E+00 3.6444250734174671E-01 -6.3596320843866816E-01 +atom 2.1475671699999999E+01 3.5499782910000000E+01 2.0189127300000003E+01 O -2.6512314966515205E-01 0.0000000000000000E+00 2.6011164077913773E+00 -2.6325698411702714E+00 -7.3526717476743553E-01 +atom 2.0402632300000000E+01 3.6935732881999996E+01 2.0787208599999996E+01 H 8.8636788264640040E-02 0.0000000000000000E+00 -1.6093379314944622E+00 1.5919062195058318E+00 1.0610943873253325E+00 +atom 2.3217944400000000E+01 3.5677088349999998E+01 2.0899137100000004E+01 H 1.1020316949573229E-01 0.0000000000000000E+00 -8.3411669195580740E-01 -6.5881873086297643E-02 -6.6587144343254223E-01 +atom 1.2843238299999999E+01 3.2687108859999995E+01 1.3744072700000000E+01 O -2.6013790129159509E-01 0.0000000000000000E+00 1.6353045401155351E+00 9.6270323145457426E-01 -1.2282685986733506E+00 +atom 1.1765283699999998E+01 3.3745234549999999E+01 1.2608534299999999E+01 H 1.2414237561381063E-01 0.0000000000000000E+00 2.7291436882348719E-01 -6.9867950587827599E-01 7.0201415712437953E-01 +atom 1.1747493799999999E+01 3.1506685760000000E+01 1.4732512800000000E+01 H 1.5017317982730322E-01 0.0000000000000000E+00 -1.5714033296945971E+00 -6.6066479729875682E-01 -1.1655626196733418E-01 +atom 1.1394774600000000E+01 2.3759267800000003E+01 4.3603465200000002E+00 O -2.5197790437253792E-01 0.0000000000000000E+00 2.1611713438557731E-01 1.7380941319401295E+00 4.2514151806054129E-01 +atom 1.1441747500000000E+01 2.1916539200000003E+01 3.9441664599999995E+00 H 1.1860828811541525E-01 0.0000000000000000E+00 4.7589023132729252E-01 -9.2421309176694599E-01 -6.4964650493143483E-02 +atom 1.2080136700000001E+01 2.4751298500000001E+01 2.9052800699999994E+00 H 1.2742297311963000E-01 0.0000000000000000E+00 -7.3328677339250148E-01 -1.5719992318815723E-01 -1.5630273330047469E-02 +atom 3.1992449310000001E+01 1.4404148299999997E+01 3.4839784719999997E+01 O -2.3867121366650593E-01 0.0000000000000000E+00 -5.2421889727531035E-01 -3.8193759297324559E+00 -3.8958169436563979E+00 +atom 3.2068909519999998E+01 1.6025401100000000E+01 3.5807647639999999E+01 H 1.1257107367566528E-01 0.0000000000000000E+00 5.2759988140004543E-01 4.9186804811248761E+00 3.6522442881423025E+00 +atom 3.2887499200000001E+01 1.4613444899999999E+01 3.3188679970000003E+01 H 8.8725698614431428E-02 0.0000000000000000E+00 -9.9917403043708192E-02 -1.2892318770546853E+00 2.2339868438004231E+00 +atom 5.0281738499999999E+00 2.9758341380000001E+01 3.1631362329999998E+01 O -2.1001001605028277E-01 0.0000000000000000E+00 -1.3237139916691794E+00 3.6508140200071364E+00 5.0487583707391499E+00 +atom 5.6700344400000002E+00 2.8875306370000001E+01 3.0088854479999998E+01 H 1.1364970996064258E-01 0.0000000000000000E+00 1.6876452114657758E+00 -2.0361441815163013E+00 -3.8748309684500684E+00 +atom 5.8626674599999991E+00 3.1446985529999999E+01 3.1783568440000000E+01 H 1.0293006522965024E-01 0.0000000000000000E+00 -1.2883213584584732E-01 -2.9189752092712888E+00 -1.9405004639289508E-01 +atom 1.9072818800000000E+01 1.6216410799999995E+01 1.3758612200000000E+01 O -2.7638814657381039E-01 0.0000000000000000E+00 -7.3998581189105206E-01 2.2841384874390513E+00 -1.6945752999905755E-01 +atom 1.7468639700000001E+01 1.5273490400000000E+01 1.4088530000000000E+01 H 1.2389266629918279E-01 0.0000000000000000E+00 -1.0600752725759717E-01 -1.4657314583064922E+00 8.9963701454459610E-01 +atom 2.0497213100000003E+01 1.4989160300000000E+01 1.3568819400000001E+01 H 1.0048802254552811E-01 0.0000000000000000E+00 1.5494663285442130E+00 -1.3432678348604561E+00 -9.1702472473848842E-02 +atom 6.0107633999999992E+00 2.9624291699999999E-01 7.2654640799999992E+00 O -2.0136327914340901E-01 0.0000000000000000E+00 5.1545043709677496E-01 -2.8265056360833176E+00 -8.5315607313013109E-01 +atom 4.7189201599999997E+00 8.8738893599999991E-01 6.0193711099999989E+00 H 1.5152254804979698E-01 0.0000000000000000E+00 -8.8832454968689578E-01 2.2703771103404415E+00 -1.1312741293785704E+00 +atom 6.2133552699999992E+00 3.5708896220000000E+01 7.1219318199999995E+00 H 1.1594921134895791E-01 0.0000000000000000E+00 2.9789404811432241E+00 -4.6762987286635121E-01 2.4020360310053603E+00 +atom 8.3773808200000008E+00 2.0530436399999999E+01 1.1479190500000000E+01 O -2.0803475140013308E-01 0.0000000000000000E+00 7.2139553024105030E-01 -1.6803789734456016E+00 -1.8267968900255732E-01 +atom 8.6933846100000007E+00 1.9139717000000001E+01 1.2718990699999999E+01 H 1.1393218807659017E-01 0.0000000000000000E+00 -2.6103710580836470E-01 4.3139499116907364E-02 1.8991509362647607E-01 +atom 8.3587103299999992E+00 1.9820796999999999E+01 9.7278679399999994E+00 H 1.2943645432623277E-01 0.0000000000000000E+00 -1.5498612260611325E-01 1.7171836750173517E+00 2.8339107414223021E+00 +atom 1.1547403999999998E+01 3.7163656500000002E+00 9.6033538800000002E+00 O -2.5491201809315284E-01 0.0000000000000000E+00 -6.3759913642584182E-02 7.2956625728231417E-01 2.1859634721629231E+00 +atom 1.3129265400000000E+01 3.9607355800000001E+00 1.0607875600000000E+01 H 1.1297195676946505E-01 0.0000000000000000E+00 -1.4806158095168751E+00 1.8264262400607559E-01 2.9952357834632642E-01 +atom 1.0117778899999999E+01 3.3068412099999995E+00 1.0769341400000000E+01 H 1.1479750800843054E-01 0.0000000000000000E+00 1.0985909587119245E+00 -1.5854413020431327E-01 -5.8962390007343879E-01 +atom 2.9860227850000001E+01 3.2832974929999999E+01 2.7779261440000003E+01 O -3.0111653234294800E-01 0.0000000000000000E+00 2.8645362486666470E+00 -7.4923632427958931E-01 4.7788908220287263E-01 +atom 2.8862975909999999E+01 3.1930385039999997E+01 2.6451902699999998E+01 H 1.3029028161114450E-01 0.0000000000000000E+00 -1.2321862403324857E+00 6.5701398451856810E-02 -2.8321118836745973E-01 +atom 2.8726460200000002E+01 3.4011147369999996E+01 2.8726651069999999E+01 H 1.1523171303826685E-01 0.0000000000000000E+00 -2.2694558822256905E+00 6.2026112600769090E-01 2.0573961634081017E-01 +atom 3.3334827609999998E+01 2.3542480300000001E+01 1.8668396599999999E+00 O -2.7905427403171090E-01 0.0000000000000000E+00 -2.7185254541809383E+00 3.1081458105256954E+00 -3.7286866204537350E-01 +atom 3.4559302109999997E+01 2.2104238100000000E+01 1.9232536499999997E+00 H 1.2667151284913505E-01 0.0000000000000000E+00 2.0324766071489551E+00 -2.1644110008828932E+00 -1.1189838707252338E-01 +atom 3.4160989420000000E+01 2.5042072500000000E+01 1.0670036299999999E+00 H 1.1108049963092391E-01 0.0000000000000000E+00 3.9691303658195187E-01 -6.8168179136296136E-01 7.3384519183139263E-01 +atom 3.2637308910000002E+01 3.3389816750000001E+01 1.1575855700000000E+01 O -2.4443434057770214E-01 0.0000000000000000E+00 6.7594133940823031E-01 4.1418673018622227E+00 1.4091525136861673E+00 +atom 3.3594887940000000E+01 3.1922482200000001E+01 1.0868013399999999E+01 H 1.4042978433152847E-01 0.0000000000000000E+00 1.2993290602548222E+00 -1.4447369496038869E+00 -7.2981133742558513E-01 +atom 3.3821836490000003E+01 3.4517079959999997E+01 1.2523080899999998E+01 H 1.2303726976655413E-01 0.0000000000000000E+00 -2.6117332372648820E+00 -2.3970904498843320E+00 -5.0659426635732618E-01 +atom 2.4458305899999999E+01 1.0059739700000000E+01 3.1293275210000001E+01 O -2.2255390763230226E-01 0.0000000000000000E+00 -5.9717844824643498E+00 -2.7315046702066270E-01 1.6261640173277323E+00 +atom 2.6130832499999997E+01 1.0794622100000000E+01 3.1776665270000002E+01 H 1.3099771000419322E-01 0.0000000000000000E+00 4.0516836897184838E+00 1.2651432839036372E+00 3.5364099835336205E-01 +atom 2.3176805099999999E+01 1.0487503799999999E+01 3.2614577390000001E+01 H 1.1578731595824961E-01 0.0000000000000000E+00 3.1811669640056954E+00 -1.5183494503030992E-01 -8.7240996344137256E-01 +atom 3.6952957736000002E+01 3.4908619879999996E+01 2.8935632099999999E+01 O -2.6803566871494366E-01 0.0000000000000000E+00 -1.0838372245274466E+00 1.8123098200349361E+00 -2.3362766716875196E+00 +atom 8.7386605600000000E-01 3.4497670589999998E+01 3.0330467309999996E+01 H 1.4798295290837493E-01 0.0000000000000000E+00 1.0386245514714603E+00 -7.9121038850314268E-03 9.8046683718963701E-01 +atom 4.3784198599999996E-01 3.6205100510000001E+01 2.7797236510000001E+01 H 1.1518609637328765E-01 0.0000000000000000E+00 -1.1884151456017121E-01 -7.3561479660031015E-01 1.4646278859471566E+00 +atom 1.2989831899999999E+01 9.0566882399999979E+00 6.6353216699999997E+00 O -2.4328176345273406E-01 0.0000000000000000E+00 -3.1255245339989548E+00 -1.1043197217027874E+00 -7.5575945344789686E-01 +atom 1.1672303499999998E+01 1.0327597099999998E+01 7.1043384699999992E+00 H 1.0616121142098124E-01 0.0000000000000000E+00 5.3534488134548974E-01 -4.4555931692800105E-01 -1.2211343473152021E+00 +atom 1.4667980499999999E+01 9.6137813899999980E+00 7.3020510699999992E+00 H 1.4431260954899100E-01 0.0000000000000000E+00 2.9339969610526038E+00 1.2335425505871993E+00 1.5167382840054526E+00 +atom 3.7014972799999994E+00 1.3591749399999998E+01 3.1335746810000003E+01 O -2.5997018585535897E-01 0.0000000000000000E+00 1.7734353481338374E+00 -6.0875289467402749E-01 -6.6224629723281669E-01 +atom 1.9005145800000001E+00 1.3063466999999999E+01 3.1555839429999999E+01 H 1.2824482388082731E-01 0.0000000000000000E+00 -1.4033349188361950E+00 4.2608320435201780E-01 4.8687997556515199E-02 +atom 3.8060879600000002E+00 1.5478429300000000E+01 3.1312036410000001E+01 H 1.4327809998393806E-01 0.0000000000000000E+00 -3.8164762666070823E-01 2.2295114440998978E-01 2.5835828354485446E-01 +atom 3.1971305170000001E+01 1.2540411600000001E+00 3.7162919537000001E+01 O -2.2183078420575192E-01 0.0000000000000000E+00 -2.3398880242957492E+00 -3.6571739774869233E-01 -1.8173915916299521E-01 +atom 3.1306386130000000E+01 8.8068985699999991E-01 1.6059554099999998E+00 H 9.9991263586124729E-02 0.0000000000000000E+00 3.2740647091315134E-01 2.6543829931764629E-01 -3.1747544715980991E-01 +atom 3.3828902180000000E+01 1.5869409799999998E+00 3.7260752548599996E+01 H 1.4934612771280054E-01 0.0000000000000000E+00 2.2751032093963750E+00 3.3706507655098938E-01 5.8559549155100488E-01 +atom 2.4284775999999999E+00 3.4993228590000001E+01 2.0416414100000001E+01 O -2.3901621527659705E-01 0.0000000000000000E+00 2.0673649174841597E+00 -7.5306345958895426E-01 2.0825426170966606E+00 +atom 3.6245778700000000E+00 3.6454119169000002E+01 2.0337620099999999E+01 H 1.1293090880149356E-01 0.0000000000000000E+00 -3.0132206468536987E-01 -1.0641385200769682E+00 -7.1345897985841911E-01 +atom 1.0368171399999999E+00 3.5250337170000002E+01 1.9164119100000004E+01 H 1.0909887908253438E-01 0.0000000000000000E+00 -2.7731906114358043E+00 2.4166578964993474E-01 -2.4372614791308282E+00 +atom 1.7544693599999999E+01 2.0384264200000004E+01 3.1175448899999999E+01 O -2.7497967246068400E-01 0.0000000000000000E+00 2.3793692615844626E+00 2.7641412247621516E-01 -3.3820808601268015E-02 +atom 1.6074804199999996E+01 2.1533315900000002E+01 3.0875169520000000E+01 H 1.1974381627232003E-01 0.0000000000000000E+00 -1.0493093163012921E+00 1.0135216809894134E+00 -1.8896386013263899E-01 +atom 1.7058610699999999E+01 1.9053322500000000E+01 3.2425799420000004E+01 H 1.2213425040524575E-01 0.0000000000000000E+00 -9.7648417869099235E-01 1.6717455838868370E-01 4.5229205649136439E-01 +atom 1.9389761799999998E+00 1.2637146699999999E+01 1.0862937600000000E+01 O -2.4913519506757201E-01 0.0000000000000000E+00 -3.1866638483037866E+00 -6.9465495048010106E-01 -2.6232567103243154E-01 +atom 9.6844684899999992E-02 1.2236507699999999E+01 1.0993727399999999E+01 H 1.2876846231413389E-01 0.0000000000000000E+00 4.5352921767996985E+00 -6.2537490491859038E-01 -8.1254842927634241E-01 +atom 2.9094450300000001E+00 1.1533820599999999E+01 1.2051182300000001E+01 H 1.4510367657337370E-01 0.0000000000000000E+00 9.1186035980749192E-01 -6.5522947523697883E-01 8.5931403539291584E-01 +atom 8.1582160600000009E+00 1.2917151199999998E+01 6.2816839900000003E+00 O -2.2942281582442484E-01 0.0000000000000000E+00 1.8526688953715131E+00 -9.6352973468132852E-01 -1.8305580023262074E+00 +atom 8.4194706899999989E+00 1.3122626799999999E+01 8.1419492899999977E+00 H 1.3887805537683390E-01 0.0000000000000000E+00 2.6599548494182151E-01 -2.4531190375891201E-01 1.0820843772025315E+00 +atom 9.6512981199999981E+00 1.2036295000000001E+01 5.5294463800000004E+00 H 1.0543912827710007E-01 0.0000000000000000E+00 -2.7639385831554355E+00 1.1689656062951699E+00 1.2767674314180570E+00 +atom 2.8083885289999998E+01 8.0309392199999996E-01 2.4706659299999998E+01 O -2.5947592846672718E-01 0.0000000000000000E+00 1.9064262250600281E+00 -1.0174424865383727E-01 -3.4016505644138402E+00 +atom 2.6547156200000003E+01 6.6054432099999993E-01 2.5797167399999999E+01 H 1.2195913100065300E-01 0.0000000000000000E+00 -3.1918329191691868E+00 -7.8132863317004239E-02 2.1337928969992319E+00 +atom 2.7796380469999999E+01 2.1199439099999999E+00 2.3382154099999997E+01 H 8.9860161639047670E-02 0.0000000000000000E+00 7.9131188262052876E-01 -3.3776034558030363E+00 3.1524861565401614E+00 +atom 2.2912131899999999E+01 4.3373202099999997E+00 1.2623922400000000E+01 O -2.4712862814428452E-01 0.0000000000000000E+00 -3.3277639095322642E+00 1.4980191673439611E+00 3.6793718711146051E-01 +atom 2.3333123199999996E+01 3.5688252800000000E+00 1.0949632599999997E+01 H 1.2572709067870932E-01 0.0000000000000000E+00 -1.9672664370921530E-01 9.0889895943543186E-02 -4.7079868934903124E-01 +atom 2.1337615900000003E+01 5.3701197900000004E+00 1.2464884899999999E+01 H 1.0965799778407551E-01 0.0000000000000000E+00 4.2387211983183990E+00 -1.5906373124435103E+00 -3.5727067254654477E-01 +atom 1.2412596199999998E+01 3.4390114930000003E+01 2.0499371099999997E-01 O -2.6487839096892163E-01 0.0000000000000000E+00 1.2680338623418701E+00 -1.2082251523460770E+00 1.1151167457390048E+00 +atom 1.1301168900000000E+01 3.5520036990000001E+01 1.2341064399999997E+00 H 1.2810771684565581E-01 0.0000000000000000E+00 -7.2577395080206664E-01 7.1671142440800462E-01 3.7665246900302091E-01 +atom 1.1621175100000000E+01 3.4098396020000003E+01 3.5799950779999996E+01 H 1.2694765797925678E-01 0.0000000000000000E+00 -1.2223245118318343E-01 1.4526983510888818E-02 -8.3388636799902593E-01 +atom 3.5183786679999997E+01 3.3941469380000001E+01 3.4608705219999997E+01 O -3.0147260365686390E-01 0.0000000000000000E+00 -2.6650500753874344E+00 -1.7071828261611707E-01 1.6895147976334288E+00 +atom 3.5089580050000002E+01 3.4440683999999997E+01 3.2788547470000005E+01 H 1.3176008849340484E-01 0.0000000000000000E+00 1.5887680274792737E+00 2.2210977239686991E-01 -1.2438542540928343E+00 +atom 3.6994286045999999E+01 3.3832596590000001E+01 3.5139083319999997E+01 H 1.2021265759347333E-01 0.0000000000000000E+00 1.6394786771191519E+00 9.9720925500013269E-02 -9.8638232081437049E-01 +atom 3.4742529959999999E+01 2.5374819300000002E+01 1.4801313999999998E+01 O -2.5756447351238138E-01 0.0000000000000000E+00 2.0826236151201565E+00 7.7313683110340659E-01 -1.1898953050754209E+00 +atom 3.3087360410000002E+01 2.4798568099999997E+01 1.5508005400000000E+01 H 1.4267973147797011E-01 0.0000000000000000E+00 -2.5007017949670490E-01 5.9405249300020935E-01 1.1286506208897156E+00 +atom 3.5610645579999996E+01 2.6487784800000004E+01 1.6057794699999999E+01 H 1.1141976876238144E-01 0.0000000000000000E+00 -1.1147402366542136E+00 -1.6852404284745333E+00 -8.9956349025427507E-01 +atom 1.9412805100000000E+01 5.8828535100000003E+00 2.8624146650000000E+01 O -2.2468050886887930E-01 0.0000000000000000E+00 -2.6127206519620807E+00 2.8974870865465125E+00 -1.1820718676345618E+00 +atom 1.8581773399999999E+01 6.8832008299999998E+00 2.9995239339999998E+01 H 1.2157332872363663E-01 0.0000000000000000E+00 8.8650905031168115E-01 -9.7694706651072805E-01 -3.7207472573844673E+00 +atom 2.0630979300000000E+01 4.6570278500000004E+00 2.9388650479999999E+01 H 1.4249616961633532E-01 0.0000000000000000E+00 3.6230957602798739E+00 -2.9916507618920387E+00 9.3904132060383649E-01 +atom 2.6950183800000001E+01 1.3332877699999999E+01 1.8264545099999999E+01 O -2.3176405384846341E-01 0.0000000000000000E+00 -2.7125160096095708E+00 1.3048447084167105E+00 -5.0506255775562880E-01 +atom 2.8731957420000001E+01 1.3787084699999999E+01 1.8700571099999998E+01 H 1.4376898700125806E-01 0.0000000000000000E+00 3.6648793639966502E+00 1.5627730203680661E+00 8.3571470715597451E-01 +atom 2.6874256499999998E+01 1.1521352200000001E+01 1.7731935299999996E+01 H 1.3477191694094967E-01 0.0000000000000000E+00 7.5295285845405979E-01 -3.6405163424210634E+00 -8.8670453010298989E-01 +atom 2.6636270000000003E+01 3.0830078770000000E+01 5.6871837099999993E+00 O -2.5954352116101920E-01 0.0000000000000000E+00 -4.8133041766309664E-01 1.1376319638756327E+00 -5.2406650518949327E+00 +atom 2.4919586100000004E+01 3.0528865870000001E+01 4.9568877100000002E+00 H 1.3811407803415326E-01 0.0000000000000000E+00 7.6922023710899667E-01 2.0413189159294873E+00 5.0138434899259221E-01 +atom 2.6878737000000001E+01 2.9726815080000002E+01 7.2021374700000003E+00 H 1.2238727070620581E-01 0.0000000000000000E+00 2.0039002123447101E+00 -3.0616610710860228E+00 4.5064717881480041E+00 +atom 1.7056101200000001E-01 1.1078315399999997E+01 1.9496145800000001E+01 O -2.8303180702140945E-01 0.0000000000000000E+00 1.2721368830661417E+00 4.9211643068541250E-01 2.7679416490579070E+00 +atom 5.5277324000000005E-01 1.2313551900000000E+01 1.8117957199999999E+01 H 1.3912465007687591E-01 0.0000000000000000E+00 -9.4822330375421926E-01 4.2999190415264660E-01 -1.4133734932374782E+00 +atom 3.6182871659999996E+01 9.8243592399999979E+00 1.8882644299999999E+01 H 1.3534283559636368E-01 0.0000000000000000E+00 -7.9028467993302953E-01 -4.1521289925436011E-01 -1.3669165858673469E+00 +atom 2.0483675099999999E+01 3.5618603219999997E+01 6.1072811699999994E+00 O -3.0130932167184832E-01 0.0000000000000000E+00 3.4538396060435428E+00 -5.3933545680577311E-01 -2.2742571707680028E+00 +atom 2.1521977600000000E+01 3.7053285185999997E+01 6.7665839399999994E+00 H 1.3638770461207239E-01 0.0000000000000000E+00 -1.6934979967385291E+00 -7.4403189704282169E-01 1.8801217519056737E-01 +atom 1.8759744099999999E+01 3.5682086679999998E+01 6.8787051699999999E+00 H 1.0674282294855274E-01 0.0000000000000000E+00 -2.9921530855048881E+00 2.2136647527523445E+00 2.9932823504156154E+00 +atom 3.2870712759999996E+01 1.1390577499999997E+01 2.3706640800000002E+01 O -2.7022813852869748E-01 0.0000000000000000E+00 -1.5286636613346238E-01 -4.0374009222214138E+00 9.2893378674471794E-01 +atom 3.4255466280000000E+01 1.2625830999999998E+01 2.4063944599999999E+01 H 1.3073432632623061E-01 0.0000000000000000E+00 1.4619203834099579E+00 1.5986183999466099E+00 3.7128481666855236E-02 +atom 3.1695524209999999E+01 1.2117294299999999E+01 2.2417501800000000E+01 H 1.3074544008063801E-01 0.0000000000000000E+00 -8.4788391348796277E-01 1.4468462160855347E+00 -1.3882765552871010E+00 +atom 4.2579668300000000E+00 2.7327017849999997E+01 9.9648773899999998E+00 O -2.8532408167889967E-01 0.0000000000000000E+00 2.1419109131324796E+00 -3.0002123968865630E+00 -4.7312776933268040E-02 +atom 3.0206610799999996E+00 2.7222219299999999E+01 8.5403923800000001E+00 H 1.2349502769928737E-01 0.0000000000000000E+00 -1.6888797530497408E+00 2.5126603029188760E-02 -7.9182294453191049E-01 +atom 3.9274215999999997E+00 2.8891144169999997E+01 1.0972505800000000E+01 H 1.1096501494904314E-01 0.0000000000000000E+00 -1.4238525045453032E+00 2.0436557975666405E+00 1.0653709273120082E+00 +atom 1.4170413799999999E+00 7.1075396599999996E+00 7.6069243599999989E+00 O -2.0809271187360059E-01 0.0000000000000000E+00 -3.5589903407545411E+00 3.8541675208158643E-01 2.7026629858126383E+00 +atom 8.3395503999999981E-02 8.2935166700000007E+00 8.2281415899999999E+00 H 1.1165464342101471E-01 0.0000000000000000E+00 8.7900313612642378E-01 -2.1594225488198449E+00 -2.7573907386467691E+00 +atom 3.0040371599999998E+00 8.0718801399999993E+00 7.2568431499999990E+00 H 1.2784454844525009E-01 0.0000000000000000E+00 3.3823327569903592E+00 1.6440488733629210E+00 -1.1926060015979361E+00 +atom 1.1096282899999999E-01 2.7237046100000001E+01 2.3564096899999999E+01 O -2.7244213774875653E-01 0.0000000000000000E+00 -1.2687157386697783E+00 -1.8697270975835348E-01 -8.8821433695692675E-01 +atom 8.7961082299999979E-02 2.8100777550000000E+01 2.5244723000000000E+01 H 1.3056417764240705E-01 0.0000000000000000E+00 -6.1942006507517333E-01 9.0295653711225699E-01 1.1259202152480727E+00 +atom 3.5819552909999999E+01 2.7663714130000002E+01 2.2614989500000000E+01 H 1.1807764673308538E-01 0.0000000000000000E+00 -4.9547569887683018E-01 -3.7618999222858424E-01 3.9228705823177618E-01 +atom 3.5811489450000003E+01 1.4958618500000000E+00 8.2238689199999975E+00 O -2.4393366242892678E-01 0.0000000000000000E+00 -1.2871103673205009E+00 -1.7845889722259674E+00 1.1119797954620114E+00 +atom 6.8054707199999995E-02 5.1527540400000005E-01 8.7034719700000007E+00 H 1.3684818765935450E-01 0.0000000000000000E+00 -4.7052764382274154E-02 6.5634041635000284E-01 -5.5917727208765824E-02 +atom 3.6073855250000001E+01 3.3221820100000001E+00 8.6322576400000006E+00 H 1.4302714020026777E-01 0.0000000000000000E+00 7.2130419786448330E-01 7.9480555237709402E-02 5.5590317356157004E-01 +atom 2.7707185389999999E+01 7.4855831600000006E-02 1.1573251600000001E+01 O -2.5786637743870122E-01 0.0000000000000000E+00 -3.3548739615900334E+00 1.3270645989203111E+00 4.3205751600945891E-01 +atom 2.9403331760000000E+01 3.6589325295000002E+01 1.1887730400000001E+01 H 1.2054103016604441E-01 0.0000000000000000E+00 3.4642093934975269E+00 -1.9605706505865678E-01 5.3716784613796242E-01 +atom 2.7878109230000000E+01 1.4856913500000000E+00 1.0327702900000000E+01 H 1.4588044712789253E-01 0.0000000000000000E+00 1.2782731697826605E-01 5.2118029405823940E-01 3.7464269418236451E-01 +atom 1.9678562999999997E+01 2.4928943999999998E+01 3.5660300020000001E+01 O -2.1689277457058451E-01 0.0000000000000000E+00 -6.0913242166882586E-01 -1.1462318225139168E+00 4.1010043140407859E-01 +atom 2.0510613199999998E+01 2.4415333500000003E+01 3.4043216020000003E+01 H 1.4896456987049334E-01 0.0000000000000000E+00 4.6231199286419378E-01 1.1760615010666742E+00 -2.4119469157200530E+00 +atom 1.9174712899999999E+01 2.3385549900000001E+01 3.6627323908000001E+01 H 1.3305897566012564E-01 0.0000000000000000E+00 -1.9707594781321967E+00 1.4577879527615483E+00 9.0330346507197623E-01 +atom 2.7719334399999997E+00 1.8949317700000002E+01 8.3342194799999998E+00 O -2.4346405403963314E-01 0.0000000000000000E+00 -2.9500506157396456E+00 -2.6595134102755322E+00 -8.5872450759070840E-01 +atom 1.3820360899999999E+00 1.7700902200000002E+01 8.0497552300000006E+00 H 1.0242100318643295E-01 0.0000000000000000E+00 8.9436458873736691E-01 1.8740637717097375E+00 -3.3821950199561907E-01 +atom 4.4353856499999988E+00 1.8137372200000001E+01 7.9535965099999988E+00 H 1.3520989365883299E-01 0.0000000000000000E+00 6.7336918899036180E-01 -3.6116572050879514E-01 -2.2101017175952559E-01 +atom 3.2435777170000001E+01 3.7042449496000003E+01 1.9268469700000004E+01 O -2.3758338896743025E-01 0.0000000000000000E+00 -1.2474863366319013E+00 2.9957118257168962E+00 -5.8633888492197694E-02 +atom 3.3703516960000002E+01 3.5661263779999999E+01 1.9031344999999998E+01 H 1.1597152391236423E-01 0.0000000000000000E+00 3.6498518490139067E+00 -2.0582815729390340E+00 6.5941847401376996E-01 +atom 3.1270468109999999E+01 3.7089911858000001E+01 1.7781487700000000E+01 H 1.3176789190296878E-01 0.0000000000000000E+00 7.3136664511284388E-01 1.4068620131242899E+00 1.9336896843626183E+00 +atom 2.0102131899999996E+01 2.5963633400000003E+01 5.5320938899999996E+00 O -2.6168077219341734E-01 0.0000000000000000E+00 3.5327679955762403E+00 -8.7814670342965950E-01 8.3068619093463157E-03 +atom 1.9354134800000001E+01 2.4769122299999999E+01 4.2732433700000003E+00 H 1.0432664611992368E-01 0.0000000000000000E+00 1.0316953918390241E-01 -9.4984025009497475E-01 -1.4548055560110311E+00 +atom 1.8718464900000004E+01 2.6926607599999997E+01 6.3860327799999990E+00 H 1.3225402376748821E-01 0.0000000000000000E+00 -2.6105062913259851E+00 1.8523875970419912E+00 1.3048231056810611E+00 +atom 6.5692511799999993E+00 2.8283083209999997E+01 2.6708795800000001E+01 O -2.4572566566478363E-01 0.0000000000000000E+00 -3.0315381199714941E-01 1.1825255245161573E-01 1.5129492524237513E+00 +atom 5.8843633999999998E+00 2.9663622640000000E+01 2.5615132000000003E+01 H 1.2293108955572159E-01 0.0000000000000000E+00 3.8890156248644489E-02 3.5161881791314142E-01 -1.2221672894631995E-01 +atom 7.2146172200000001E+00 2.6879184900000002E+01 2.5620844600000002E+01 H 1.2322955767264922E-01 0.0000000000000000E+00 4.1213342486486629E-02 -2.2412950629408983E+00 -1.2951696103527541E+00 +atom 3.6914976129999999E+01 9.4993358000000008E+00 8.1048842099999996E-01 O -2.6209088286989479E-01 0.0000000000000000E+00 -2.1922863508063614E-01 4.6658541905402162E-01 -2.1026057095516326E+00 +atom 8.7298355299999997E-01 8.4249301099999983E+00 1.7427810300000000E+00 H 1.2341669269597867E-01 0.0000000000000000E+00 -9.9464186709155133E-02 -1.9935213849364555E+00 4.9812376071558750E-01 +atom 3.5830212859999996E+01 1.0426297500000000E+01 2.0494760200000002E+00 H 1.3111398930187826E-01 0.0000000000000000E+00 4.5980551815404075E-01 -3.5384888661595409E-01 6.3103609217837187E-01 +atom 1.9022151500000000E+01 3.1191541800000003E+01 3.1767997000000001E+00 O -2.5322368829588304E-01 0.0000000000000000E+00 2.1759462825225935E+00 1.5734493824417042E-01 -3.3409946319690309E-01 +atom 1.7316371199999999E+01 3.1518963310000000E+01 2.4321795800000001E+00 H 1.3378706277496552E-01 0.0000000000000000E+00 4.4689351510150982E-01 8.9849969267804852E-01 -6.1350497529786185E-01 +atom 2.0318549000000001E+01 3.2210548279999998E+01 2.2537365199999995E+00 H 1.2745071901992094E-01 0.0000000000000000E+00 -1.1833070276221584E+00 1.4368370376893445E+00 -1.1305594346148935E+00 +atom 1.1108080400000000E+01 3.1212470520000000E+01 3.0655587129999997E+01 O -2.6266383043586738E-01 0.0000000000000000E+00 1.1637234679529829E+00 1.7282082359703081E+00 5.7765978423086772E-01 +atom 1.2984865700000000E+01 3.1424320159999997E+01 3.0717753450000000E+01 H 9.7241510697391093E-02 0.0000000000000000E+00 6.9395666832441319E-02 3.9683318301841053E-01 -1.0671091221872075E-01 +atom 1.0666438199999998E+01 2.9876700599999999E+01 2.9393945490000000E+01 H 1.3359764966129151E-01 0.0000000000000000E+00 -1.2342670921562515E+00 -1.6479407972608928E+00 -1.9989647988530670E+00 +atom 1.3108160899999998E+01 1.1771202299999999E+01 2.8500826900000000E+01 O -2.7600307266264557E-01 0.0000000000000000E+00 3.4332130408463217E+00 -3.9134240996273550E-01 1.6366818836153028E+00 +atom 1.3153051399999999E+01 1.2012985199999997E+01 2.6627169099999996E+01 H 1.1941005256896396E-01 0.0000000000000000E+00 1.3738151463716075E+00 1.8767775859042493E+00 -3.7706105976430440E+00 +atom 1.1320529099999998E+01 1.1523670899999999E+01 2.9061329120000003E+01 H 1.2592858224450193E-01 0.0000000000000000E+00 -2.6070168360901889E+00 -7.4516585639722288E-01 2.3909948405809351E+00 +atom 2.0513995800000000E+01 1.5936381700000000E+01 2.2881518400000001E+01 O -2.5236079171851261E-01 0.0000000000000000E+00 -1.2275029195604263E+00 -1.2394191528841216E+00 -6.9597417987697752E-01 +atom 1.9944211199999998E+01 1.5458252699999999E+01 2.1144336600000003E+01 H 1.3951221388617371E-01 0.0000000000000000E+00 1.0947419353380214E+00 1.0066625910079148E-01 -3.5098102334005837E-01 +atom 2.1857797000000001E+01 1.7259602000000001E+01 2.2761747500000006E+01 H 1.2939227862463507E-01 0.0000000000000000E+00 1.4664504639060458E+00 1.8471297993831044E+00 1.1702708160806972E+00 +atom 2.0353240600000003E+01 1.5003257600000000E+01 2.8364479380000002E+01 O -2.7038050868870611E-01 0.0000000000000000E+00 3.5824071169588070E+00 1.9042037479939722E+00 -1.4217251040595313E+00 +atom 1.9121734400000005E+01 1.5172337099999998E+01 2.9787809769999999E+01 H 1.3001111678942215E-01 0.0000000000000000E+00 -2.5122414955909682E+00 -4.7254625964371755E-01 2.3865345021727209E+00 +atom 2.0281695499999998E+01 1.3245196299999998E+01 2.7675154529999997E+01 H 1.2986726653166544E-01 0.0000000000000000E+00 -5.3522915246486547E-01 -1.2039772801572555E+00 -4.2108920041867372E-02 +atom 2.1388387200000000E+01 3.5532153909999998E+01 3.6840526589999996E+01 O -2.5399749267529798E-01 0.0000000000000000E+00 -3.9797489292336347E-01 -1.1037337484176541E+00 -8.2345612783172928E-01 +atom 2.2204129000000002E+01 3.4317812119999999E+01 7.5077496399999988E-01 H 1.3790084301185737E-01 0.0000000000000000E+00 -2.3959610772788920E+00 -7.1095193646407318E-01 1.8212726355992581E+00 +atom 2.1861882600000001E+01 1.2748092499999999E-02 2.9942710599999998E-02 H 1.3908627173778543E-01 0.0000000000000000E+00 1.5977528054560775E+00 -3.2905778473773106E-01 1.3677039051825788E+00 +atom 2.6993375399999998E+01 8.4586371599999985E+00 1.2265174899999998E+01 O -2.4121364637572654E-01 0.0000000000000000E+00 -1.9294660564798083E+00 3.6580055344997549E+00 3.6330418802149406E-02 +atom 2.5823096300000000E+01 9.6977967199999995E+00 1.1449090999999997E+01 H 1.2722078580229637E-01 0.0000000000000000E+00 3.0006342051546282E+00 -2.8834772943510090E+00 -7.2440993300532741E-01 +atom 2.8057037949999998E+01 7.6304552299999999E+00 1.0940864199999998E+01 H 1.2524299661413030E-01 0.0000000000000000E+00 1.3302766319757053E+00 -4.3145216794026997E-01 -1.6880693311578774E+00 +atom 2.8731526560000002E+01 2.7287558480000001E+01 2.4293109700000000E+00 O -2.0672427730505541E-01 0.0000000000000000E+00 1.1459772347630531E-01 3.9380741066840774E-01 3.1762251542012904E-01 +atom 2.9558225050000001E+01 2.8971909170000000E+01 2.2043787600000000E+00 H 1.5771019998612981E-01 0.0000000000000000E+00 5.9650851157663193E-02 1.7589695451882377E+00 9.1870342627551127E-01 +atom 2.9354374620000002E+01 2.6097656500000003E+01 1.0999283199999998E+00 H 1.3124933269541211E-01 0.0000000000000000E+00 -1.1046895826005539E-01 -2.5915963907168500E+00 -8.2841513497544916E-01 +atom 5.6696848499999994E+00 1.1115796199999998E+01 3.6051696319999998E+01 O -2.8621235561681929E-01 0.0000000000000000E+00 -1.5798995790147825E+00 -1.8071532242336366E+00 3.6802714023446708E+00 +atom 6.2744916899999996E+00 9.4052217700000007E+00 3.5523296770000002E+01 H 1.3685439680946834E-01 0.0000000000000000E+00 8.6807650943614034E-01 -1.6564192194284342E+00 -2.4756043178176715E-01 +atom 6.0885861099999987E+00 1.2375255200000000E+01 3.4706576030000001E+01 H 1.1828389298008574E-01 0.0000000000000000E+00 1.7190047737227038E-01 3.5039395153154826E+00 -3.4856530384701450E+00 +atom 8.9287915699999996E+00 5.7171018500000004E-01 1.9415101100000005E+01 O -2.2881773425630891E-01 0.0000000000000000E+00 4.6352350270289611E-01 1.8487327451071638E+00 -3.9959576215896525E-01 +atom 7.3005052700000004E+00 3.7015158070999995E+01 1.8956993699999995E+01 H 1.3598443853671344E-01 0.0000000000000000E+00 -4.0380052952460250E+00 -6.1885859280909472E-01 -2.2133109403143707E+00 +atom 9.6841340000000002E+00 3.6994210457000001E+01 2.0916732299999996E+01 H 1.3164970364618711E-01 0.0000000000000000E+00 3.8478999075682419E+00 -1.2979837693738057E+00 1.7491743817126295E+00 +atom 2.2952615500000000E+01 2.5215267799999999E+01 2.9300509869999999E+01 O -2.6984198722038466E-01 0.0000000000000000E+00 2.3267335414526853E+00 -3.1794204393458525E+00 1.4910282099234682E+00 +atom 2.3382600000000004E+01 2.6973193100000000E+01 2.9844454310000000E+01 H 1.2470683504856873E-01 0.0000000000000000E+00 2.2585698562618772E-01 2.6383722387316424E+00 5.2524742900474382E-02 +atom 2.1319502899999996E+01 2.5231782099999997E+01 2.8349858570000002E+01 H 1.2905262453224825E-01 0.0000000000000000E+00 -2.1329103073900346E+00 9.2018628062877572E-01 -1.5445172304964165E+00 +atom 1.8405942000000000E+01 7.0825423699999996E+00 3.3839966519999997E+01 O -2.2883173788040856E-01 0.0000000000000000E+00 3.5435385459411721E+00 -1.4457845731988141E+00 -1.3522512993181408E+00 +atom 1.9267190400000000E+01 6.5499022699999987E+00 3.2244423509999997E+01 H 1.2286722745414745E-01 0.0000000000000000E+00 -4.9342172884463498E+00 8.9839940668534146E-01 2.9799724779178818E+00 +atom 1.9296246799999999E+01 8.5832872699999996E+00 3.4565458839999998E+01 H 1.2881874169358173E-01 0.0000000000000000E+00 -9.5302903166053637E-03 1.0494957608665796E+00 2.8264015686365656E+00 +atom 8.2854248599999991E+00 3.3018387300000001E+01 1.0339322800000000E+01 O -2.5541382683568731E-01 0.0000000000000000E+00 -2.0616481151541666E+00 -1.0972631030567213E+00 -3.8371634736282831E+00 +atom 8.4714513900000004E+00 3.4397358249999996E+01 1.1617956899999999E+01 H 1.1775142408756330E-01 0.0000000000000000E+00 1.0776791503884600E+00 2.0976033427873628E+00 2.9730390626643044E+00 +atom 7.4855793799999999E+00 3.3713798959999998E+01 8.7748072399999995E+00 H 1.2263400321278455E-01 0.0000000000000000E+00 4.4865520852286206E-01 2.1911025216457475E-01 -2.9644043645278140E-01 +atom 1.1343075399999998E+01 1.1600707500000000E+00 2.8212450920000002E+01 O -2.4833333665127844E-01 0.0000000000000000E+00 2.5140904904740835E+00 1.4963459365684277E+00 -1.6116240090767857E+00 +atom 1.2196366199999998E+01 2.1475830400000002E+00 2.6845783999999998E+01 H 1.3128243089934349E-01 0.0000000000000000E+00 -1.2930385189873912E+00 1.4403397632564587E+00 8.7169664359650767E-01 +atom 9.8124804200000000E+00 2.0968892499999998E+00 2.8804666520000001E+01 H 1.3265337852413908E-01 0.0000000000000000E+00 -6.1345969054134664E-01 -1.4888730553898513E-01 9.5091036381678720E-02 +atom 1.1297124899999998E+01 9.1809112699999993E+00 2.4267821500000004E+01 O -2.9682169315815193E-01 0.0000000000000000E+00 4.2354133478500238E+00 -3.3113687472954143E+00 3.6719527384869877E-01 +atom 1.1581967099999998E+01 8.7858016600000006E+00 2.6093695600000000E+01 H 1.2473286378540496E-01 0.0000000000000000E+00 4.8220557637556560E-01 -1.5065615643933401E+00 8.4199652928969881E-01 +atom 9.6559147200000002E+00 1.0096553500000001E+01 2.4070099400000000E+01 H 8.5108634298901323E-02 0.0000000000000000E+00 -3.2728185754038077E+00 2.1882141144725811E+00 -9.3733871032395699E-01 +atom 1.8272447900000000E+01 1.6623826300000001E+01 3.6398315556999997E+01 O -2.4657426511177577E-01 0.0000000000000000E+00 -1.5265470422884906E+00 1.6526758687666196E+00 -2.3006571939553782E+00 +atom 1.7427953899999999E+01 1.7068299300000000E+01 7.4337290699999992E-01 H 1.5236926916949309E-01 0.0000000000000000E+00 -5.5845532865860736E-01 3.6542307718219047E-01 1.2342553929241293E+00 +atom 1.9719101400000003E+01 1.5455680800000000E+01 3.6735856548999998E+01 H 1.2660777019657141E-01 0.0000000000000000E+00 1.7905601516260428E+00 -1.7273107987991578E+00 6.6129612363543078E-01 +atom 2.9531759439999998E+01 2.7022520600000000E+01 1.3272905300000000E+01 O -2.6698891394987218E-01 0.0000000000000000E+00 2.5516003362219863E+00 -1.4378148077481410E+00 3.0582755186238275E+00 +atom 2.7974874550000003E+01 2.7849058469999999E+01 1.2591725200000001E+01 H 1.0890024513876553E-01 0.0000000000000000E+00 -1.3481410755661323E+00 1.8299648714667789E+00 -1.9193180050213092E+00 +atom 3.0854715129999999E+01 2.6963374100000003E+01 1.1924812500000000E+01 H 1.3090079746395808E-01 0.0000000000000000E+00 -1.1122991514445622E+00 6.2626928642947532E-01 6.1406528887583932E-02 +atom 6.9951727699999999E+00 6.3708715099999988E+00 2.5980548299999999E+01 O -2.6874472303885177E-01 0.0000000000000000E+00 -8.3486780813048411E-01 -1.9031943583732343E+00 1.0296627542476879E+00 +atom 6.8643356899999990E+00 7.6102578399999992E+00 2.4560031700000000E+01 H 1.0949344595588273E-01 0.0000000000000000E+00 -3.1554249411650792E-01 1.3334888033308521E+00 -9.3299595011949443E-01 +atom 6.0979969399999998E+00 4.7758179299999997E+00 2.5509437699999996E+01 H 1.2314489983150367E-01 0.0000000000000000E+00 8.5826985495921049E-01 1.8540884845088832E+00 3.5903001772347376E-01 +atom 3.7679249399999996E-02 1.9388312400000000E+01 2.6664685800000001E+01 O -2.8596507080229389E-01 0.0000000000000000E+00 -2.8444860349128298E-01 -6.9879368984164225E-01 2.9709766892582934E+00 +atom 3.7044787087000003E+01 2.0941015300000000E+01 2.5624302799999999E+01 H 1.2405754077151271E-01 0.0000000000000000E+00 -1.5593399922645761E+00 8.3892133420843318E-01 -2.0669425182693866E+00 +atom 3.6232879480000001E+01 1.7989298900000001E+01 2.6013363399999999E+01 H 1.1909309391008158E-01 0.0000000000000000E+00 -2.4530890560482921E-01 1.1539423330007510E+00 -1.0286038045273693E+00 +atom 2.9914379850000000E+01 8.0981378799999995E+00 3.2204841299999998E+01 O -2.5443407472534046E-01 0.0000000000000000E+00 -2.0370518251357608E-01 4.6224031626221962E-01 -8.0064188658445468E-01 +atom 2.8365796520000000E+01 7.6648312399999998E+00 3.3197414280000004E+01 H 1.3948951537523777E-01 0.0000000000000000E+00 -2.9530752354022161E+00 -6.7499064468292436E-01 5.8245436024932173E-01 +atom 3.1337012919999999E+01 8.4756749299999985E+00 3.3390017059999998E+01 H 1.3440472260871961E-01 0.0000000000000000E+00 1.4489097229071501E+00 5.8860591111040128E-01 -5.5244408418863356E-01 +atom 1.8794114499999999E+01 2.2481436900000002E+01 2.5875617500000001E+01 O -2.3912744324268140E-01 0.0000000000000000E+00 3.3848462882658004E-01 -8.7517459049641574E-02 4.2055875003783845E+00 +atom 1.8067454200000000E+01 2.2032532499999999E+01 2.4189902399999998E+01 H 1.3372192912191624E-01 0.0000000000000000E+00 -7.0440462326932241E-01 -1.1453320124130075E+00 -5.2415540679152475E+00 +atom 1.7394167499999998E+01 2.2905100300000001E+01 2.7072263899999996E+01 H 1.0737231382439866E-01 0.0000000000000000E+00 2.7747882203621086E+00 -9.1717203912325040E-01 1.3120697482599952E-01 +atom 1.2037442100000000E+00 2.4590401499999999E+01 2.9235782899999996E+00 O -2.6845797508221614E-01 0.0000000000000000E+00 -5.9200704952041869E-02 -5.4607791383093018E-01 7.4724175580808427E-01 +atom 3.9338239899999999E-01 2.4078892300000000E+01 1.2948554600000000E+00 H 1.1133577870458562E-01 0.0000000000000000E+00 -5.6927385728561153E-02 -6.6157687835609014E-01 4.7959770504572743E-02 +atom 1.2119512900000000E+00 2.6475297500000000E+01 3.0583403299999996E+00 H 1.2818659072350885E-01 0.0000000000000000E+00 1.8013047741243970E-01 4.9942597066481692E-01 3.0046058260270875E-01 +atom 8.7616396299999995E+00 1.3403381500000000E+01 2.6128957900000000E+01 O -2.3962281874735009E-01 0.0000000000000000E+00 -7.0272436437469987E-01 1.7518546924808340E+00 3.9492913357408072E-01 +atom 9.0570453900000008E+00 1.4099919399999997E+01 2.4397299799999999E+01 H 1.1258295945113120E-01 0.0000000000000000E+00 1.5528325930825421E-01 -8.0223573586009167E-01 -1.3284954129074289E+00 +atom 9.4889989899999989E+00 1.4582081199999999E+01 2.7414523509999999E+01 H 1.4487287574513724E-01 0.0000000000000000E+00 2.3964031817914949E-01 7.2405005706673786E-01 1.0170113989168472E+00 +atom 2.2371061800000000E+01 3.3242070400000003E+01 1.3083284599999999E+01 O -2.5459902364144643E-01 0.0000000000000000E+00 -9.2820170652753531E-01 -3.5729853474158402E-01 -8.2962702568621607E-02 +atom 2.0752484899999999E+01 3.4206752920000000E+01 1.3227049200000000E+01 H 1.0985441542483974E-01 0.0000000000000000E+00 -1.5331665002306976E+00 3.0800859742486784E-02 -5.4182913852654023E-02 +atom 2.3793689200000003E+01 3.4296909860000000E+01 1.3742456899999999E+01 H 1.3283922232602507E-01 0.0000000000000000E+00 1.6522762362591124E+00 -5.9332469482192930E-02 1.0457865220478524E-01 +atom 2.4208317800000000E+01 2.7807182139999998E+01 2.4559546099999999E+01 O -2.5034088906583962E-01 0.0000000000000000E+00 2.0011277707889934E+00 -9.3455849371786393E-01 -1.4211292209595403E+00 +atom 2.3443825300000004E+01 2.6916455899999999E+01 2.3078594100000000E+01 H 1.2797034245094255E-01 0.0000000000000000E+00 -1.0104265837621011E+00 5.1430857930614260E-01 2.4058444021183764E-01 +atom 2.2850844299999995E+01 2.8692103090000000E+01 2.5531785599999999E+01 H 9.1952757958077835E-02 0.0000000000000000E+00 -2.4383629361566284E+00 5.1801838829496949E-01 4.7108185509026090E-01 +atom 1.0155785099999999E+01 3.1795473699999994E+00 3.5873595299999998E+01 O -2.8679954831519250E-01 0.0000000000000000E+00 1.2711923634239983E+00 1.7814467790841622E+00 -2.6163632822153826E-01 +atom 1.1360532699999998E+01 3.4115395999999998E+00 3.4436297949999997E+01 H 1.2165563177789106E-01 0.0000000000000000E+00 -6.5211995119996224E-01 1.6631625810437817E-01 1.6154162548511056E-01 +atom 9.3731738999999994E+00 1.4626990499999999E+00 3.5768636130000004E+01 H 1.0006190152608414E-01 0.0000000000000000E+00 2.4399918346533589E-01 -1.3259780518887765E+00 -1.9723929926319206E-01 +atom 3.5646412429999998E+01 1.6461177599999999E+01 6.3179913000000001E+00 O -1.9785412328699573E-01 0.0000000000000000E+00 7.3604959028212491E-01 -1.0298242796125816E+00 -1.3430566098577161E+00 +atom 1.2101995100000000E-01 1.5793189600000000E+01 6.1594848499999992E+00 H 1.0733609241389336E-01 0.0000000000000000E+00 2.8513252874918027E-01 -8.1726980978077735E-02 1.2611011370113716E+00 +atom 3.4805610909999999E+01 1.6428485299999998E+01 4.6259361900000000E+00 H 1.0379959794631655E-01 0.0000000000000000E+00 -8.5405431884868310E-01 9.9384356855171918E-01 4.3103662608949760E+00 +atom 1.1230544099999998E+01 1.9720737900000000E+01 2.5179092800000003E+01 O -2.2176205637833482E-01 0.0000000000000000E+00 -1.5812625772755738E-02 1.1353014485862822E+00 -2.8718526358420848E-01 +atom 1.2702406499999999E+01 2.0905877699999998E+01 2.5167750600000002E+01 H 1.5641307712650346E-01 0.0000000000000000E+00 -1.3585168203684728E+00 2.3016416624154532E+00 -6.9909195151211501E-01 +atom 1.1628881399999999E+01 1.8232073900000000E+01 2.6272951299999995E+01 H 1.3832170613762734E-01 0.0000000000000000E+00 -2.7464413535429624E+00 -2.5366325309416493E+00 1.4311450872605649E+00 +atom 1.5424825299999998E+01 1.9730995300000000E+01 2.1316535999999999E+01 O -2.3698486934367699E-01 0.0000000000000000E+00 -2.0373141957520331E+00 1.1699814751516224E+00 2.4212746604219362E+00 +atom 1.5296055600000001E+01 2.1501576099999998E+01 2.0668828599999998E+01 H 1.3502290316787569E-01 0.0000000000000000E+00 -8.3959606234552453E-02 3.7153197542393007E-01 -3.0326643233708472E-01 +atom 1.6634699800000000E+01 1.8753976699999999E+01 2.0242895699999998E+01 H 1.2719093640308859E-01 0.0000000000000000E+00 2.3499364306324928E+00 -1.7140357099029115E+00 -2.2152560708484064E+00 +atom 1.1478568800000000E+01 1.0560452900000000E+01 1.8849848099999997E+00 O -2.6681728003432764E-01 0.0000000000000000E+00 1.8752001548388555E+00 -4.4375278699575704E-01 6.9039982965577815E-03 +atom 1.1744583700000000E+01 1.1826166900000000E+01 3.2627614600000001E+00 H 1.1911785575642608E-01 0.0000000000000000E+00 8.4949496868704621E-01 1.4155140995571808E-01 1.0057306427488040E+00 +atom 9.6734305999999997E+00 1.0605968899999999E+01 1.3277839400000000E+00 H 1.3715132049393991E-01 0.0000000000000000E+00 -2.7965747739766411E+00 -1.9248881890194763E-01 -1.2741616706028192E+00 +atom 2.1819703900000000E+00 3.6039874189999999E+01 1.8815058199999998E-01 O -2.5380149676649932E-01 0.0000000000000000E+00 6.8206369613347506E-01 7.8540961745864168E-02 4.0957814423135497E-01 +atom 2.9310445999999999E+00 3.6366252572999997E+01 3.5770202720000000E+01 H 1.4037105900970803E-01 0.0000000000000000E+00 -7.4161209210826542E-02 -3.1159861195858518E-01 -1.5847426744787108E+00 +atom 3.5669431100000000E+00 3.5861381999999999E+01 1.4613573399999997E+00 H 1.3536389101947413E-01 0.0000000000000000E+00 -1.4584861411298491E-01 -2.9521850020917145E-01 2.0772406046485421E+00 +atom 1.2096067100000001E+01 9.8480375099999993E+00 1.7932369099999999E+01 O -2.7107580405799730E-01 0.0000000000000000E+00 9.1541785239990592E-01 1.3774921520807415E+00 -2.2184684750647903E+00 +atom 1.0964281699999999E+01 9.1052504200000008E+00 1.9250935000000002E+01 H 1.2256150705139954E-01 0.0000000000000000E+00 -8.9748912902956579E-01 -9.8102616789086772E-01 1.0768899525802140E+00 +atom 1.3895938599999999E+01 9.4551332099999996E+00 1.8353262099999998E+01 H 1.0737194914268931E-01 0.0000000000000000E+00 5.3978117877745313E-01 -6.7101470921458406E-01 -1.7831566750036790E-01 +atom 1.5257501400000001E+01 3.1437327140000001E+01 7.6309730199999990E+00 O -2.7737826513052288E-01 0.0000000000000000E+00 3.1412122326570109E+00 4.5854177705496985E-01 1.5388374127049174E+00 +atom 1.4501771599999998E+01 3.0802095700000002E+01 6.0196337799999995E+00 H 1.1254944615287028E-01 0.0000000000000000E+00 -1.8067065604828971E+00 -3.7158015219592105E-01 -2.2300726746297848E+00 +atom 1.3913231499999998E+01 3.2254495750000004E+01 8.6779890099999992E+00 H 1.2663641766244568E-01 0.0000000000000000E+00 -1.3841164644957236E+00 1.4441063454440908E+00 3.1836011557835264E-01 +atom 3.2236257999999999E+01 6.8648742599999988E+00 2.9052007099999999E+00 O -1.9277987240269320E-01 0.0000000000000000E+00 -1.5530157973454548E+00 -3.9244649680361192E+00 7.5963581052727669E-01 +atom 3.1351180199999998E+01 7.9926061299999995E+00 1.6739704300000000E+00 H 1.1252281384999868E-01 0.0000000000000000E+00 -1.1324139832723241E+00 2.1356446874383699E+00 -7.1369512622316533E-01 +atom 3.1192594379999999E+01 5.3184244399999994E+00 3.2057332999999999E+00 H 1.3393637567505623E-01 0.0000000000000000E+00 3.4863631994290905E+00 3.6920833658947640E+00 1.1892124290003208E+00 +atom 3.2747504509999999E+01 1.6392939600000000E+00 1.2531512899999997E+01 O -2.7366934317590891E-01 0.0000000000000000E+00 -5.2882850850877461E-01 -2.9020460125726366E-01 1.8872162689765377E+00 +atom 3.1483621660000001E+01 2.5995374999999998E+00 1.1506037900000001E+01 H 1.4046985858562192E-01 0.0000000000000000E+00 -1.2549920500934104E+00 4.4706520601512437E-02 -5.6874229908199736E-01 +atom 3.4160998870000000E+01 1.0678502200000000E+00 1.1415022999999998E+01 H 1.0875636641647393E-01 0.0000000000000000E+00 2.1583597677460822E+00 -3.9981895370851678E-01 -3.0355093384092324E+00 +atom 2.9446332480000002E+01 1.9721295399999999E+01 3.6864883270000000E+01 O -2.6305141115645225E-01 0.0000000000000000E+00 -3.1368205642461437E+00 2.1672215185823522E+00 -2.6858050831323297E+00 +atom 2.8502593800000000E+01 2.1284028900000003E+01 6.7028585900000007E-02 H 1.2758087155875111E-01 0.0000000000000000E+00 7.0005369920199312E-01 -9.7445941838204697E-01 2.5529967038081131E-01 +atom 3.0467884409999996E+01 1.9117193399999998E+01 1.0494499600000000E+00 H 1.1779539933095930E-01 0.0000000000000000E+00 2.8839963249629506E+00 -1.9606059263484510E+00 2.5115558070428081E+00 +atom 1.4629732499999998E+01 2.5949226100000001E+01 1.9176576100000002E+01 O -1.9667569200511276E-01 0.0000000000000000E+00 5.5312861247785838E-01 -1.6141042962172041E+00 -2.8420705447973029E+00 +atom 1.5975608700000000E+01 2.5320013399999997E+01 2.0344383399999998E+01 H 1.3426953923280580E-01 0.0000000000000000E+00 4.1044887195908082E+00 -2.6092234474091680E+00 1.6939340378627405E+00 +atom 1.3504754000000000E+01 2.7152762400000000E+01 2.0102311400000001E+01 H 1.4013460606898920E-01 0.0000000000000000E+00 -4.9829319062259305E+00 3.6112309695784588E+00 1.3422063929721746E+00 +atom 2.8656578130000000E+01 3.4656955600000003E+01 3.5211114010000003E+01 O -3.0607639330348413E-01 0.0000000000000000E+00 -3.2463268828866405E+00 -7.6425273943514094E-01 1.7093217793008826E+00 +atom 3.0437253840000000E+01 3.5153564289999998E+01 3.5603079119999997E+01 H 1.1903541593057854E-01 0.0000000000000000E+00 2.0871294204884827E+00 2.9222266425011167E-01 -5.3126630554821841E-01 +atom 2.8373963919999998E+01 3.4746553190000000E+01 3.3344790250000003E+01 H 1.4086235010697959E-01 0.0000000000000000E+00 4.0144172353170965E-01 8.4879517841642188E-02 -1.8948277820436257E+00 +atom 3.3404821099999995E+00 1.1672297899999998E+01 2.6051259999999996E+01 O -2.5613538002128827E-01 0.0000000000000000E+00 -1.3363613153316922E+00 2.2868350728472830E-03 -2.1692071459433548E+00 +atom 3.4543513399999997E+00 1.3386659299999998E+01 2.6838064400000000E+01 H 1.3984762104770326E-01 0.0000000000000000E+00 3.1712164657283376E-01 4.9605891836682187E-01 1.4681039836455809E+00 +atom 4.2638476499999998E+00 1.0422901599999998E+01 2.7127118800000002E+01 H 1.3110393315056484E-01 0.0000000000000000E+00 4.7928745299124342E-01 -1.5304829194564442E+00 1.8421255894452599E+00 +atom 2.2632456300000001E+01 1.2185709999999998E+01 3.6551542110000000E+01 O -2.2853608131893985E-01 0.0000000000000000E+00 1.9393654345304074E+00 -2.8807126159952370E+00 -1.3790818764303800E+00 +atom 2.1861298699999999E+01 1.0877592399999997E+01 3.9035694799999998E-01 H 1.0723743373641798E-01 0.0000000000000000E+00 1.3369481900772517E-01 -8.2505756663938912E-01 5.7705529310802139E-01 +atom 2.3623680000000000E+01 1.1336340500000000E+01 3.5185118940000002E+01 H 1.1726033115272118E-01 0.0000000000000000E+00 -3.4030540912007301E+00 1.8538562679845312E+00 2.0537926690490496E-01 +atom 2.3648671600000004E+01 1.2471300499999998E+01 1.3091620099999998E+01 O -2.3333345633058861E-01 0.0000000000000000E+00 1.4654055201406866E+00 -1.0601692173462158E+00 1.5643508462984066E+00 +atom 2.4188371700000001E+01 1.0723761200000000E+01 1.3566905200000001E+01 H 1.2651221913969415E-01 0.0000000000000000E+00 -2.7100015790642287E+00 6.2585375502874394E-02 6.0437421571561611E-01 +atom 2.4858570600000004E+01 1.3725063899999999E+01 1.3823254099999998E+01 H 1.4312059833369642E-01 0.0000000000000000E+00 -6.9640559557201420E-01 1.9826761190531390E+00 1.9849869991531138E-01 +atom 3.1218466619999997E+01 2.6019034400000001E+00 5.8000721700000000E+00 O -1.9171669967447391E-01 0.0000000000000000E+00 1.0631234524336468E+00 1.2610176375328124E+00 -5.6564888859819962E-01 +atom 3.0394164300000000E+01 1.4092632599999999E+00 4.5879640300000002E+00 H 1.0572608496822229E-01 0.0000000000000000E+00 1.1063454706284616E-01 9.9733925640367260E-02 -1.0318116662089875E-02 +atom 3.1728171110000002E+01 4.1758166499999998E+00 4.8868015399999996E+00 H 9.4406322118178995E-02 0.0000000000000000E+00 -2.4734213973745125E+00 -2.7720760535097044E+00 7.1423806171915483E-01 +atom 3.3695918370000001E+01 2.8441706819999997E+01 2.9667250910000000E+01 O -2.3406487678387894E-01 0.0000000000000000E+00 -6.2608998333531884E-01 -3.3485943532490090E+00 -1.8529916983202863E+00 +atom 3.4593530719999997E+01 2.9978855409999998E+01 2.9032794259999999E+01 H 1.3688966017956328E-01 0.0000000000000000E+00 -5.5081434781679553E-02 1.2802306651468900E+00 6.5568514258048616E-01 +atom 3.3102771130000001E+01 2.8743724740000001E+01 3.1435872060000001E+01 H 1.3950579796436594E-01 0.0000000000000000E+00 2.9010368825975480E-01 1.5221480356676476E+00 4.1219788369366400E-01 +atom 3.4700479770000001E+01 2.0931831199999998E+01 1.9890263300000001E+01 O -2.7918297160259270E-01 0.0000000000000000E+00 -3.3960579152215140E+00 -2.8130421829965302E+00 -1.3241131897671425E+00 +atom 3.4169147369999997E+01 1.9299897800000000E+01 2.0681176099999998E+01 H 7.6795253098554270E-02 0.0000000000000000E+00 1.5902977177763233E+00 3.3827427810026323E+00 -4.5982022283735615E+00 +atom 3.6023371220000001E+01 2.1750424700000000E+01 2.0963076000000001E+01 H 1.3253781748994195E-01 0.0000000000000000E+00 3.1150278608480848E+00 1.4258613196837098E+00 3.2509158433371481E+00 +atom 1.2113027300000001E+01 2.7655484380000001E+01 1.0101395000000000E+01 O -2.7601948878129695E-01 0.0000000000000000E+00 -2.8358196410648123E-01 1.9898955280774833E-01 -1.5803560250440984E+00 +atom 1.0921923500000000E+01 2.8384291270000002E+01 1.1374649000000000E+01 H 1.2697978090172574E-01 0.0000000000000000E+00 -4.5719602563595513E-01 1.4427243509380870E-02 2.0629784597973488E+00 +atom 1.3638440700000000E+01 2.6973402799999999E+01 1.0983972699999999E+01 H 1.2210965915906113E-01 0.0000000000000000E+00 1.4409211574138712E+00 8.8020664408103244E-02 1.0183870719514834E+00 +atom 2.6961246199999998E+01 3.1493368859999997E+01 2.2190162100000002E+01 O -2.4269863186785826E-01 0.0000000000000000E+00 1.5112464909593035E+00 4.5657095817432811E+00 4.0411453092429470E+00 +atom 2.7525612949999999E+01 3.0620343739999999E+01 2.0612066899999999E+01 H 1.0019620419120952E-01 0.0000000000000000E+00 3.4772017791052467E-01 -1.8160389865007616E+00 -3.1367097693550958E+00 +atom 2.8014016450000000E+01 3.3038193520000000E+01 2.2466294500000004E+01 H 1.2942738035025236E-01 0.0000000000000000E+00 -2.8005419422318232E+00 -2.8215466394320807E+00 -4.6420872353388076E-01 +atom 2.0033334499999995E+01 3.0549656640000002E+01 2.6091605599999998E+01 O -1.5143221372885757E-01 0.0000000000000000E+00 2.8122472619530470E+00 -1.7530641746429543E+00 2.8956398825423526E+00 +atom 1.9134280300000000E+01 3.1568355089999997E+01 2.4778204400000000E+01 H 1.0230611647295750E-01 0.0000000000000000E+00 2.6475448685434899E+00 -2.3947724281881571E+00 5.2717629746062722E-01 +atom 1.9203100300000003E+01 3.0811071899999998E+01 2.7768937859999998E+01 H 1.2422437751289518E-01 0.0000000000000000E+00 -8.8643026113324963E-01 2.5013778438645553E+00 -3.1928792534855761E+00 +atom 3.4817930029999999E+01 6.5824395700000000E+00 3.3151934249999996E+01 O -2.5284793990552451E-01 0.0000000000000000E+00 -8.9202089711993859E-01 3.1386321849589227E+00 -5.2918290014757174E-01 +atom 3.4796243539999999E+01 4.9609052599999997E+00 3.2181769639999999E+01 H 1.1359028162903906E-01 0.0000000000000000E+00 -1.2488066903072561E+00 -8.4887418342978527E-01 -2.9260136864201667E+00 +atom 3.3984795130000002E+01 7.9377794999999995E+00 3.2132130310000001E+01 H 1.3240662190615560E-01 0.0000000000000000E+00 2.6789020172388747E+00 -2.8493207286443960E+00 1.1107894779021894E+00 +atom 8.4919265700000004E+00 8.1810023699999990E-01 1.3536002500000000E+01 O -1.9831490137811361E-01 0.0000000000000000E+00 -9.7160396135239357E-01 1.6336582758842990E+00 -2.3124347072245807E-01 +atom 8.2913132499999982E+00 2.6931942199999996E+00 1.3657838800000000E+01 H 1.1764385434556787E-01 0.0000000000000000E+00 -6.6055761672934891E-03 -1.3081111180240799E+00 9.4495106546752028E-01 +atom 1.0135719999999999E+01 3.0846188600000002E-01 1.4316561399999999E+01 H 1.5735454168428928E-01 0.0000000000000000E+00 4.0114843451877857E-01 -3.4374694574143766E-01 -2.2411747355175590E-01 +atom 3.4375545150000001E+01 3.0668527970000000E+01 1.9257429900000002E+01 O -2.7451199699000772E-01 0.0000000000000000E+00 7.8966773900383661E-02 -1.1543541723171660E+00 -4.7009697164589304E-01 +atom 3.5837775540000003E+01 2.9471794650000000E+01 1.9229594300000002E+01 H 1.0202176753502340E-01 0.0000000000000000E+00 -4.7880398842052763E-01 2.4072076311919452E-01 1.6643441687110255E-01 +atom 3.4870205530000000E+01 3.2246260320000005E+01 2.0172380500000003E+01 H 1.1172497222642250E-01 0.0000000000000000E+00 3.7280945695330170E-01 9.1476955844776753E-01 -6.5457281464677630E-01 +atom 3.6881716949999998E+01 2.4820543700000002E+01 3.4903528960000003E+01 O -1.8285377188248589E-01 0.0000000000000000E+00 -1.5685460758957145E-01 -1.1447045199720081E+00 -1.1223118930979183E+00 +atom 7.8962017499999992E-01 2.3602679400000000E+01 3.4089605010000000E+01 H 1.4318264325475255E-01 0.0000000000000000E+00 -1.7389390915451286E-01 1.1195139554904969E+00 7.9969298301641245E-01 +atom 3.6073840130000001E+01 2.5894048000000002E+01 3.3574624409999998E+01 H 1.2997358822441160E-01 0.0000000000000000E+00 -2.9777615650649147E-01 2.6294219090452037E-01 -2.7935808228479442E-01 +atom 2.3023102299999998E+01 2.0888499799999998E+01 3.6784662505999997E+01 O -2.7076406836511813E-01 0.0000000000000000E+00 2.2261306175046958E+00 3.6893504979170486E+00 -3.5513949964551093E+00 +atom 2.2373665800000001E+01 1.9654635299999999E+01 7.7415465600000000E-01 H 1.2665491237750659E-01 0.0000000000000000E+00 -1.8932622933988827E+00 -3.1799032222268799E+00 3.2815621720780013E+00 +atom 2.1757312700000000E+01 2.2270904399999999E+01 3.6544257215999998E+01 H 9.7081049802312969E-02 0.0000000000000000E+00 1.6445568007399143E+00 -1.9480453436261540E+00 9.2281498518311822E-01 +atom 7.2896091099999998E+00 9.0602881600000007E+00 1.4260459199999998E+01 O -2.5078640854081807E-01 0.0000000000000000E+00 -2.5251190218271207E+00 1.5353058309393455E+00 2.2588660095151036E+00 +atom 6.4526229499999994E+00 1.0292941400000000E+01 1.5422822199999999E+01 H 1.0625741966198425E-01 0.0000000000000000E+00 2.6821575662722204E+00 -3.8234837079676365E+00 -3.2660223602646417E+00 +atom 8.3950818900000002E+00 9.9924787299999984E+00 1.3043898900000000E+01 H 1.1043493495798434E-01 0.0000000000000000E+00 6.3992583150172866E-01 1.4730435613100859E-01 8.6986218383948433E-01 +atom 3.6222822360000002E+01 2.7497885000000000E+01 9.0596664400000009E+00 O -2.3033062984160782E-01 0.0000000000000000E+00 2.5597328469718255E+00 8.9418255373475786E-01 2.5954363319361373E-01 +atom 3.5692432929999995E+01 2.7320473730000000E+01 7.2545962599999987E+00 H 1.4413906026073053E-01 0.0000000000000000E+00 -1.1195688442612404E+00 -1.0176856881817422E+00 9.6143493563038129E-01 +atom 3.4921439780000000E+01 2.6707767800000003E+01 1.0179123199999998E+01 H 1.2722207103791586E-01 0.0000000000000000E+00 -1.2198746884265186E+00 -9.6550606271105799E-01 -2.7282756345735842E-01 +atom 8.2409520500000006E+00 3.1095330179999998E+01 3.7049874230000000E+01 O -2.4740665892188210E-01 0.0000000000000000E+00 3.6350466048324845E+00 1.2771573649412240E+00 -2.4232756103891466E+00 +atom 6.6036158499999988E+00 3.1063475060000002E+01 7.0684072200000003E-01 H 1.0988727649153149E-01 0.0000000000000000E+00 -5.5564264124615175E+00 1.1713718363108729E+00 4.0854827003177725E+00 +atom 8.5823613099999996E+00 2.9384888029999999E+01 3.6322624466000001E+01 H 1.4138486578488263E-01 0.0000000000000000E+00 1.3992907925848037E+00 -3.4668178083941634E+00 -1.5572640636489219E+00 +atom 1.8415292300000001E+01 2.2242817400000000E+01 1.5190605100000001E+01 O -2.1791019872610895E-01 0.0000000000000000E+00 -1.8846071790165411E+00 1.5597270990940704E-01 -2.6437948983655279E+00 +atom 1.8733314400000005E+01 2.2067441400000000E+01 1.3336090199999999E+01 H 1.1081240329997737E-01 0.0000000000000000E+00 5.0557980138779088E-02 1.6097107791420346E+00 2.0192593939539143E+00 +atom 1.9897979100000001E+01 2.1570407499999998E+01 1.6150198600000000E+01 H 1.4420669254479276E-01 0.0000000000000000E+00 3.0170234794976341E+00 -1.3674097755273664E+00 2.1176044621234342E+00 +atom 2.6816593300000000E+00 4.7925741299999993E+00 2.4903056600000002E+00 O -2.7669981049132047E-01 0.0000000000000000E+00 -2.6691133785594839E-01 -1.9157862211565466E-01 2.2172685242837309E+00 +atom 1.3825104100000001E+00 5.0909297599999999E+00 1.1508054200000000E+00 H 1.2442819511962599E-01 0.0000000000000000E+00 5.9744988393330967E-01 1.9500272574417690E+00 -2.5461224439945102E-01 +atom 4.4059078199999995E+00 4.8481245199999989E+00 1.7189761500000000E+00 H 1.4868143089255284E-01 0.0000000000000000E+00 -5.2871213321760357E-01 4.4179284039146571E-01 -9.7534930026278843E-01 +atom 7.1555462699999994E+00 3.7055830647000001E+01 2.5288893400000003E+01 O -2.8279619800539213E-01 0.0000000000000000E+00 -5.5950261820748235E+00 2.6320719926309510E+00 -9.6586083589379856E-01 +atom 5.9605231500000002E+00 3.5591954299999998E+01 2.5281935399999998E+01 H 1.3221897584557646E-01 0.0000000000000000E+00 -7.3740956127281687E-01 2.2217554471466025E-01 6.9837747569293285E-01 +atom 8.9265031100000005E+00 3.6422358541999998E+01 2.5471903900000001E+01 H 9.0541881645119726E-02 0.0000000000000000E+00 4.6178561339306912E+00 -1.3454510148757950E+00 1.2687803252139633E+00 +atom 2.6193187800000000E+01 2.3834066999999997E+01 1.6157377600000000E+01 O -2.8517528934063813E-01 0.0000000000000000E+00 1.0351581300404400E-01 3.0469993744740922E+00 -6.4259844786108256E-01 +atom 2.5927860800000001E+01 2.1963963699999997E+01 1.6215516999999998E+01 H 1.1456587649029920E-01 0.0000000000000000E+00 4.4169382976637506E-01 -2.7339068882504369E+00 6.9377554999990021E-01 +atom 2.7659142880000001E+01 2.4296728600000005E+01 1.7256463100000001E+01 H 1.0829217642528034E-01 0.0000000000000000E+00 -6.9395130849719794E-02 -8.8056563977574853E-01 -6.5100029567946652E-02 +atom 5.5448684299999993E+00 7.0466696999999998E+00 3.1497577280000002E+01 O -2.5050557987965183E-01 0.0000000000000000E+00 8.0310845611258119E-01 1.9010539765208498E+00 -2.0537374265015678E+00 +atom 5.1070245600000002E+00 5.8478463399999994E+00 3.2891199280000002E+01 H 1.2134425391696017E-01 0.0000000000000000E+00 -3.9172659061220499E-01 -1.9641998367806273E+00 2.7793997921434084E+00 +atom 4.2268373699999993E+00 6.9506432599999988E+00 3.0146785930000000E+01 H 1.2246099750974411E-01 0.0000000000000000E+00 -1.1861242626242621E+00 1.1947091550767877E+00 -1.7087426105162733E+00 +atom 3.6522109625999995E+01 5.9095610100000000E+00 2.1888147900000000E+01 O -2.9238048767512131E-01 0.0000000000000000E+00 2.0593360725196406E+00 3.5383897651273646E+00 4.3047384225020913E-01 +atom 3.4817644680000001E+01 5.0973302599999997E+00 2.1966543200000004E+01 H 1.0901682023076724E-01 0.0000000000000000E+00 -2.5589323272548068E+00 -1.2890292558768932E+00 -1.4481294463521338E-01 +atom 4.8129434899999995E-01 4.6913037099999988E+00 2.1155729800000000E+01 H 1.1822005735759031E-01 0.0000000000000000E+00 -2.6499470024100941E-01 -7.9949066626290566E-01 -9.3393974080077891E-01 +atom 3.5115524100000002E+01 1.4901711299999999E+01 3.0729758879999999E+01 O -2.1463244325821323E-01 0.0000000000000000E+00 -1.7775062673383855E+00 -3.8248921905871773E+00 5.7211875856347960E-01 +atom 3.6327996958000000E+01 1.6258247399999998E+01 3.1240430910000001E+01 H 1.5507709284997839E-01 0.0000000000000000E+00 2.6650475236064075E+00 1.6861157438425667E+00 8.1247127412831421E-01 +atom 3.4643313669999998E+01 1.3875926399999999E+01 3.2244965860000001E+01 H 1.3295364982375191E-01 0.0000000000000000E+00 3.5979287469076082E-01 2.6100307924259951E+00 -2.8127024017245867E+00 +atom 1.0796542100000000E+01 1.7691670899999998E+01 1.8989383600000000E+01 O -2.8217808260220473E-01 0.0000000000000000E+00 -1.6176277485262930E-01 -2.3783225573169924E+00 8.9624270464568778E-01 +atom 1.1258564999999999E+01 1.8878849800000005E+01 2.0385237400000005E+01 H 1.1781773180749484E-01 0.0000000000000000E+00 6.3846994833733262E-01 4.7227998545345340E-01 9.0800305458101593E-01 +atom 1.1606792400000000E+01 1.8264633900000000E+01 1.7381109500000001E+01 H 1.2079698118767986E-01 0.0000000000000000E+00 6.6683679237363336E-01 8.5792301799057002E-02 -1.1833278412935193E+00 +atom 2.8182562999999994E+00 1.2898397500000000E+01 4.0876439199999997E+00 O -2.4372484751948373E-01 0.0000000000000000E+00 1.8911745352556766E-01 -6.7423057243681384E-01 -1.2807878463449942E+00 +atom 3.1377995399999996E+00 1.4251031399999999E+01 5.3680127399999993E+00 H 1.2693669856765250E-01 0.0000000000000000E+00 7.5468055690534386E-01 1.0992117468591243E+00 1.8330130211952702E+00 +atom 2.7288590199999994E+00 1.3670146600000001E+01 2.3650073699999994E+00 H 9.8670401738279595E-02 0.0000000000000000E+00 3.0795766988844353E-01 -7.7042809012972868E-01 2.8456937414318567E-01 +atom 5.9237849799999989E+00 1.9893515500000003E+01 2.7976871990000003E+01 O -2.6504155520011474E-01 0.0000000000000000E+00 -1.2620231161507958E+00 1.3986501376086080E-01 1.1388494414303600E+00 +atom 4.5653043300000000E+00 1.9961343500000002E+01 2.9288738770000002E+01 H 1.2914952372200103E-01 0.0000000000000000E+00 -5.3669218570999522E-01 -6.7783402186584540E-01 -3.9139192238467674E-01 +atom 7.2151028799999999E+00 2.1225139400000003E+01 2.8337902279999998E+01 H 1.2154019060414213E-01 0.0000000000000000E+00 1.7512571346530188E+00 1.2857973257055733E+00 -5.5704464435419598E-01 +atom 2.9181417439999997E+01 2.3645468499999996E+01 2.0828701299999999E+01 O -2.0611437554348047E-01 0.0000000000000000E+00 -1.4158987976577326E+00 -1.5514796900983963E+00 -1.2880589606076380E-02 +atom 2.7938565350000001E+01 2.2227081699999999E+01 2.0949367899999999E+01 H 1.3774858615743929E-01 0.0000000000000000E+00 4.2473192231370355E-01 2.7921101745653956E+00 9.8995874538633766E-01 +atom 3.0685097089999999E+01 2.3082292299999999E+01 1.9832286499999999E+01 H 1.3789162095554067E-01 0.0000000000000000E+00 1.3503340519863052E+00 2.1039530653296915E-01 -3.6380983556059093E-01 +atom 1.6989507199999998E+00 3.4408864800000003E+01 6.8932522799999987E+00 O -2.1148238116245507E-01 0.0000000000000000E+00 2.9781608129355943E+00 -5.3792022766151482E-01 1.6733640414854700E+00 +atom 3.0262452199999998E+00 3.5753380370000002E+01 6.8528442700000003E+00 H 8.3811675568720434E-02 0.0000000000000000E+00 -2.9904085064476686E+00 -1.2847143989801419E+00 -1.7852806324934110E-02 +atom 1.9786226299999998E+00 3.3292537430000003E+01 8.3921395899999993E+00 H 1.0605731511423022E-01 0.0000000000000000E+00 -1.2665091684650314E+00 2.8340914934314272E+00 -3.9229864535817649E+00 +atom 1.8153238399999996E+01 2.2765209500000001E+00 2.0045283200000004E+01 O -2.2014272204355820E-01 0.0000000000000000E+00 2.1806157185754427E+00 -9.3973718394055594E-01 -3.3147638073905461E+00 +atom 1.7249960600000001E+01 3.9127781100000001E+00 1.9766314300000001E+01 H 1.4515757577113028E-01 0.0000000000000000E+00 -1.0086008801191158E+00 1.0477756300344789E+00 2.5004132445578070E-01 +atom 1.9366391600000000E+01 1.9770352600000001E+00 1.8627512400000001E+01 H 1.0563542547707813E-01 0.0000000000000000E+00 -1.9587138506684634E+00 -4.0273499667538076E-01 1.7229742103434931E+00 +atom 1.7355840100000002E+01 3.0484052909999999E+01 1.9555755300000001E+01 O -2.8082223487686919E-01 0.0000000000000000E+00 1.3937189752675194E+00 2.1482258153151936E+00 5.5679250026309723E-01 +atom 1.8280870499999999E+01 3.0265186719999999E+01 2.1188996500000002E+01 H 1.2377138285169369E-01 0.0000000000000000E+00 -1.0110940159186481E-01 9.1074052287286350E-02 -3.5794263774841772E-01 +atom 1.6806449400000002E+01 2.8794537589999997E+01 1.8911725300000001E+01 H 1.0788533885201353E-01 0.0000000000000000E+00 4.3519210129598573E-01 -6.5791804734409143E-01 -7.5540393804218320E-01 +atom 6.7376125499999988E+00 2.1854537299999997E+01 6.5883922099999994E+00 O -2.3165372395713987E-01 0.0000000000000000E+00 2.0602843915831293E+00 2.2049132074196311E+00 -6.3280230588850161E-01 +atom 7.3693064199999991E+00 2.1004109500000002E+01 8.1532555299999991E+00 H 8.6496689541637514E-02 0.0000000000000000E+00 1.1474855567816882E+00 -1.6403537407195443E-01 -1.1060182350076915E+00 +atom 5.0672628299999998E+00 2.1117149099999999E+01 6.1013039600000001E+00 H 1.1906181457895665E-01 0.0000000000000000E+00 -3.7973100019237491E+00 -1.4807213107772437E+00 -1.7795998694619695E+00 +atom 2.6980596999999999E+01 3.6115081510000003E+01 1.9960982500000000E+01 O -2.4314171746887966E-01 0.0000000000000000E+00 1.4712998101964054E+00 5.4566637658169337E-01 2.7039261689947476E+00 +atom 2.5765529599999997E+01 1.2241267900000000E-01 2.0610585399999998E+01 H 1.2230787120884352E-01 0.0000000000000000E+00 -2.8802676723165155E-01 1.7514652002482067E+00 -6.1355379684728213E-02 +atom 2.8044029079999998E+01 3.5477552170000003E+01 2.1387071900000002E+01 H 1.2945681445046708E-01 0.0000000000000000E+00 -1.5016346449423859E+00 -1.2182088392453445E+00 -1.4760686040568121E+00 +atom 2.7840437539999996E+01 3.8770981899999994E+00 1.6159272999999999E+01 O -2.5243017370272092E-01 0.0000000000000000E+00 -4.4126288100906635E-01 3.2488714335599771E+00 3.1172562507203518E+00 +atom 2.6762397900000000E+01 3.3665716699999999E+00 1.7624967300000002E+01 H 1.2923898344329324E-01 0.0000000000000000E+00 -6.1583809029837448E-02 -1.7741575084295702E-01 -2.5260516306678769E+00 +atom 2.7931238879999999E+01 2.4546635399999999E+00 1.4918507199999999E+01 H 1.2301594843424983E-01 0.0000000000000000E+00 8.5696667197259513E-01 -4.8357922620209344E+00 -5.6698143925331870E+00 +atom 1.1233032899999998E+01 3.0110023190000003E+01 4.3314091399999999E+00 O -2.2072281325994261E-01 0.0000000000000000E+00 -4.1805012306324707E-01 -2.7602202542026850E+00 -6.0450261692324425E-01 +atom 1.1808172900000001E+01 2.8540138880000001E+01 3.4506474800000002E+00 H 1.3754880240471234E-01 0.0000000000000000E+00 -5.1859881982562236E-02 1.3719219315069358E+00 2.7195167297097624E+00 +atom 1.0453785399999997E+01 3.1287411389999999E+01 3.0753856599999994E+00 H 1.2668776158259876E-01 0.0000000000000000E+00 -2.4257275601929792E-03 2.0096173696381063E+00 -1.3562685568080798E-01 +atom 2.6968776800000004E+01 2.2519208700000000E+01 4.6404681800000001E+00 O -2.4796121120389653E-01 0.0000000000000000E+00 -5.1090519841898285E-01 -9.5254351602976642E-02 -1.5069044594924466E-01 +atom 2.6050653400000002E+01 2.3919167000000002E+01 5.5169590699999995E+00 H 1.4974625863060173E-01 0.0000000000000000E+00 -3.2708798205987768E+00 7.2063697170919194E-01 6.8852838343232092E-01 +atom 2.8786107520000002E+01 2.2992583300000003E+01 4.4300245000000000E+00 H 1.3026721754049261E-01 0.0000000000000000E+00 3.3220333557570871E+00 -1.5097252861505630E+00 -2.3064832945592482E+00 +atom 3.5618710899999999E+00 2.7629517650000000E+01 3.6491342995000004E+01 O -2.9336955448620256E-01 0.0000000000000000E+00 1.9479455115432254E+00 2.1818075034792717E+00 2.0513534671384162E+00 +atom 3.7909266799999997E+00 2.7953150260000001E+01 3.4643680279999998E+01 H 1.1093204195487809E-01 0.0000000000000000E+00 1.0767513673399154E+00 3.7427391845569452E-01 -2.6993329549365495E+00 +atom 2.2189504400000000E+00 2.6323516600000005E+01 3.6740314413000000E+01 H 7.1251551907271851E-02 0.0000000000000000E+00 -1.0555430138355866E+00 -2.5978996640716576E+00 -6.6332166782114163E-02 +atom 2.6562888200000000E+01 2.3484758599999999E+01 3.3520209739999999E+01 O -2.4974390349323169E-01 0.0000000000000000E+00 6.1311373737071617E-01 -1.8611040949396326E-01 -5.4857638626083127E-01 +atom 2.6477720099999996E+01 2.2223619699999997E+01 3.4924966009999999E+01 H 1.1242039219915657E-01 0.0000000000000000E+00 6.4836010334876149E-01 -1.7675511503152399E+00 3.4364438437870026E-01 +atom 2.5495871299999997E+01 2.4983075299999999E+01 3.3953327410000000E+01 H 1.4409545749119018E-01 0.0000000000000000E+00 -2.5135321983347025E+00 1.1509558552137293E+00 -8.2643704828146347E-01 +atom 3.4842543720000002E+01 1.1506353499999999E+00 2.4449658500000002E+01 O -2.3558379941917135E-01 0.0000000000000000E+00 -1.1973059805282007E+00 4.4360222169466157E+00 7.3138000210448018E-01 +atom 3.6254974159999996E+01 2.1560509099999998E+00 2.5201485999999999E+01 H 1.1383137853264993E-01 0.0000000000000000E+00 1.6942098548152046E-01 -1.4934076387980422E+00 6.5176807509724421E-01 +atom 3.5493295480000000E+01 3.6749929338999998E+01 2.3899551599999999E+01 H 1.2012611818562736E-01 0.0000000000000000E+00 2.1529178385959344E+00 -4.0298508834121982E+00 -8.8919267248626710E-01 +atom 3.6106226260000000E+01 3.4462773009999999E+01 1.6148512899999997E+01 O -2.2175766555547372E-01 0.0000000000000000E+00 -1.9161047927984030E+00 5.9955268944490903E-01 -1.4433731706274973E+00 +atom 6.2703002800000004E-02 3.5257540800000001E+01 1.4967129899999998E+01 H 1.2506770306999390E-01 0.0000000000000000E+00 4.8954781110808260E-01 -3.4419534446685646E-01 3.8573040285735893E-01 +atom 3.4430286729999999E+01 3.4307913740000004E+01 1.5289262000000001E+01 H 1.2095079241881065E-01 0.0000000000000000E+00 2.0962008982549443E+00 3.6414120823192581E-01 5.1313207328215249E-01 +atom 1.6424900500000000E+01 2.2501088200000002E+01 4.4451744399999988E+00 O -2.0413675276797791E-01 0.0000000000000000E+00 -4.5757984010295966E-01 4.9665134206145162E-01 7.1192611683169611E-03 +atom 1.7749575799999999E+01 2.1213151000000003E+01 4.0482941500000003E+00 H 1.0794822049338977E-01 0.0000000000000000E+00 1.3122098352097356E+00 -2.5164690727428396E+00 1.0505059213316936E+00 +atom 1.6425922799999999E+01 2.3837903100000005E+01 3.1095141200000000E+00 H 1.4228592272997712E-01 0.0000000000000000E+00 -2.7178533991156160E+00 2.1250809022818395E+00 -2.4068499705002275E+00 +atom 3.3595462419999997E+01 1.6813265699999999E+01 2.2726851900000003E+01 O -2.1402749308123417E-01 0.0000000000000000E+00 -7.3455915682296277E-03 1.5309687532974912E+00 -1.7360185340705500E-01 +atom 3.2445008489999999E+01 1.6725516200000001E+01 2.1230249200000003E+01 H 1.5520486824460319E-01 0.0000000000000000E+00 -1.6622341781607610E+00 -2.7664200475300689E+00 -7.8923052186226028E-01 +atom 3.3807478349999997E+01 1.8615692099999997E+01 2.3253516599999998E+01 H 1.2088504639500136E-01 0.0000000000000000E+00 1.4899030149937345E+00 4.6718307584836477E-01 5.7919983870393308E+00 +atom 1.8501545100000001E+01 1.0084876899999998E+01 2.7263664699999994E+00 O -2.4331088574417792E-01 0.0000000000000000E+00 3.4147248537436328E+00 2.6171062233632407E-02 -4.2404109118243666E-01 +atom 1.8098453299999999E+01 1.1727069699999999E+01 3.5700403700000001E+00 H 9.4316510755619296E-02 0.0000000000000000E+00 -1.4401950341778071E+00 -1.0140779102942166E-01 2.8237624871718853E-01 +atom 1.6905856600000000E+01 9.1117567499999996E+00 2.4473011699999994E+00 H 1.5067224809747046E-01 0.0000000000000000E+00 -2.4192514517999375E+00 -1.3269066450605266E-01 2.5448067446230464E-02 +atom 2.5205794600000001E+01 3.5924262640000002E+01 2.9014176679999998E+01 O -2.2169125089598216E-01 0.0000000000000000E+00 1.0112617751010924E+00 1.7959059229507959E+00 -3.7577677674885512E-01 +atom 2.5444353599999996E+01 3.4934677309999998E+01 3.0606304959999999E+01 H 1.1279006965793315E-01 0.0000000000000000E+00 9.0710237707545616E-01 -1.3275007082024044E+00 1.4794075055330254E+00 +atom 2.3884989400000006E+01 3.5093539030000002E+01 2.7948140590000001E+01 H 1.5082172179908765E-01 0.0000000000000000E+00 -7.0228188312441664E-01 -6.4788966932262082E-01 -8.8310949031475527E-01 +atom 7.0489997299999985E-01 1.4540397600000000E+01 3.6102958919999999E+01 O -2.0210227936462571E-01 0.0000000000000000E+00 4.3849849160956627E+00 2.1516966328937182E+00 -2.1944560163093083E-01 +atom 3.7092793690000001E+01 1.3864444400000000E+01 3.3602543199999996E-01 H 1.2571818834284307E-01 0.0000000000000000E+00 -1.1959571634328487E+00 -2.0519233691994665E+00 8.9938346052090601E-01 +atom 2.4286590200000000E+00 1.5132558400000001E+01 3.6602018584999996E+01 H 1.0500607331136935E-01 0.0000000000000000E+00 -4.2078480376015222E+00 -1.4184208004619436E+00 -1.5975113756968657E+00 +atom 3.6586798699999998E+00 3.0787512600000002E+00 2.2500644099999999E+01 O -2.2810083533898454E-01 0.0000000000000000E+00 3.5763958024057696E-01 5.1807227004482936E-01 -8.5945881200157170E-01 +atom 4.9003924500000000E+00 1.7812369600000000E+00 2.1912706800000002E+01 H 1.2315904906099352E-01 0.0000000000000000E+00 1.9250152453021754E+00 -1.9861131509238877E-01 -1.3617746510398792E+00 +atom 3.4993003699999994E+00 2.9912701699999995E+00 2.4381603800000001E+01 H 1.2074192064717838E-01 0.0000000000000000E+00 -1.1234632308381625E+00 5.4000675010781995E-01 2.5330511683089867E+00 +atom 4.8038350100000002E+00 3.2490214520000002E+01 1.5513404299999998E+01 O -2.3828071388122207E-01 0.0000000000000000E+00 -9.7357558754917706E-01 -8.4450423886071857E-01 -1.5049228574541749E+00 +atom 3.9182016300000000E+00 3.3336473560000002E+01 1.6952349500000000E+01 H 1.2904232536248664E-01 0.0000000000000000E+00 -2.4813995053647386E+00 1.3522974204152505E+00 2.4889953468263823E+00 +atom 6.6496155599999991E+00 3.2888444059999998E+01 1.5588039100000000E+01 H 1.4345692751370745E-01 0.0000000000000000E+00 3.7805908866364737E+00 -1.1841354719706498E+00 -3.1451210082440001E-01 +atom 3.3435587810000001E+01 2.3717748600000004E+01 2.4200450799999999E+01 O -2.1484238402965350E-01 0.0000000000000000E+00 1.8915175395477724E+00 -1.1539385905500993E-01 6.6669883151236342E-01 +atom 3.2172967289999995E+01 2.2526754400000002E+01 2.4947703399999998E+01 H 1.3776352789134388E-01 0.0000000000000000E+00 6.5542553601526365E-01 -1.0769183013224730E+00 -5.4965380435342737E-01 +atom 3.4137772239999997E+01 2.4826046600000002E+01 2.5560479200000000E+01 H 1.3462403103380377E-01 0.0000000000000000E+00 9.1620281170857476E-01 4.8233372962842569E-01 -1.1776517743012092E+00 +atom 6.6140187900000003E+00 3.4469298240000001E+01 3.0052411109999998E+01 O -2.1969457755385563E-01 0.0000000000000000E+00 -6.4492457391086855E-01 -5.2654434357262199E+00 -1.3231664409610115E+00 +atom 6.8851774800000003E+00 3.2958653060000003E+01 3.1154903789999999E+01 H 1.1056416743570648E-01 0.0000000000000000E+00 -1.9144123462562275E+00 1.4802591979873274E+00 -1.4829111043295065E+00 +atom 7.5697742399999992E+00 3.5940816640000001E+01 3.0754002170000000E+01 H 1.1820303233979004E-01 0.0000000000000000E+00 2.4991275010595779E+00 5.4879728530049494E+00 1.2942648867636519E+00 +atom 5.6252800599999988E+00 4.1895436200000002E+00 1.0565972800000001E+01 O -2.8672535218415851E-01 0.0000000000000000E+00 -4.6985320175188955E-01 3.9186970962281231E+00 4.1304058051634360E+00 +atom 5.9142550899999993E+00 2.6902556999999998E+00 9.4525556300000009E+00 H 1.0266641317237780E-01 0.0000000000000000E+00 3.9600500872706129E-01 -2.6040194657906488E+00 -9.4254727465994770E-01 +atom 5.7035770799999987E+00 3.6539631099999998E+00 1.2376521300000000E+01 H 1.0688926159016229E-01 0.0000000000000000E+00 1.2637079466634446E-01 1.2497542353541069E-01 -3.4852654554837996E+00 +atom 1.1246758000000000E+01 4.0537478999999994E+00 3.9998793699999995E+00 O -2.6007258289469398E-01 0.0000000000000000E+00 9.0298686060797578E-02 -4.0846150436950825E+00 -3.0542845756149828E-01 +atom 1.1103439299999998E+01 5.9380146199999988E+00 3.9918536999999996E+00 H 1.1265024938244785E-01 0.0000000000000000E+00 -1.3762520900970268E-01 3.9752379777328866E+00 -3.9556327842506445E-01 +atom 9.9268164100000007E+00 3.3265132599999996E+00 5.1400342899999991E+00 H 1.3470024026356073E-01 0.0000000000000000E+00 -2.2881785778045099E-01 -5.3093698094115827E-01 6.8870981807545806E-01 +atom 2.2726545700000003E+01 1.6772338000000001E+01 1.7801811699999998E+01 O -2.7797301258434270E-01 0.0000000000000000E+00 -3.5266317765324389E+00 -2.5956015382912390E+00 3.5778143650556444E+00 +atom 2.4568369199999999E+01 1.6777540399999999E+01 1.7379057199999998E+01 H 1.0507173358516737E-01 0.0000000000000000E+00 3.7682333815852105E+00 1.2851807976593910E-01 -1.0211878855102801E+00 +atom 2.2439870500000001E+01 1.5735745699999999E+01 1.9355716500000000E+01 H 1.2274914514320075E-01 0.0000000000000000E+00 -7.0771154925747681E-01 2.8901413772394209E+00 -3.0589951626336553E+00 +atom 1.4900148499999998E+01 3.2747158600000001E+00 3.2163193630000002E+01 O -2.4508337392135354E-01 0.0000000000000000E+00 -1.6706717837432685E+00 -2.4120998035440220E+00 1.9661737667612489E+00 +atom 1.5213678599999998E+01 4.2214781099999996E+00 3.0558075369999997E+01 H 1.4003365143596175E-01 0.0000000000000000E+00 5.1179492123084236E-01 2.0307909865665321E+00 -3.1982894070645633E+00 +atom 1.6138676900000000E+01 3.8337705500000001E+00 3.3476422899999996E+01 H 1.2063164315739444E-01 0.0000000000000000E+00 5.6343892373764226E-01 -9.5558368060068385E-02 1.3313929195971488E+00 +atom 1.6218884400000000E+01 2.3974955399999998E-02 8.6292189599999993E+00 O -2.6409541948251003E-01 0.0000000000000000E+00 -1.0232158057107259E+00 -1.1318675764799699E+00 -4.0160375472593683E+00 +atom 1.5629730199999997E+01 3.5974784470000003E+01 9.8297336200000007E+00 H 1.2548534085547089E-01 0.0000000000000000E+00 -6.2165388934622856E-01 -3.0321274613589386E+00 9.7244488555824093E-01 +atom 1.7284098499999999E+01 1.2793937200000001E+00 9.5567475699999989E+00 H 1.1634081938026400E-01 0.0000000000000000E+00 1.8900708175039733E+00 1.1430256391561979E+00 7.3592740416790126E-01 +atom 7.3561936099999992E+00 3.6169756960000001E+01 3.6990801390999998E+01 O -2.2931412335843029E-01 0.0000000000000000E+00 -1.7462513654318895E-01 4.3726903483128249E-01 -1.4048728724420256E-01 +atom 7.2446941000000002E+00 2.5696684900000000E-01 9.9822326299999997E-01 H 1.4676581077295875E-01 0.0000000000000000E+00 7.3304793640188970E-01 1.4835149632868903E+00 6.9632975293211974E-01 +atom 6.3698378299999998E+00 3.4668976149999999E+01 2.9287353599999993E-01 H 1.1927627545736777E-01 0.0000000000000000E+00 -6.6813758470877382E-01 -2.6504849203457179E+00 1.7973649737976513E-01 +atom 1.1714302699999999E+01 3.4280512710000004E+01 2.5184132699999999E+01 O -1.9941714775681182E-01 0.0000000000000000E+00 -4.1581869470785349E-01 -2.6296835547983899E+00 -3.0984401463664715E+00 +atom 1.2040427800000000E+01 3.3170028369999997E+01 2.6677963099999999E+01 H 1.2895207930026087E-01 0.0000000000000000E+00 -1.4175620046478954E+00 -6.1760559495406731E-01 1.6458490495983886E+00 +atom 1.0417956200000001E+01 3.3473822640000002E+01 2.4070668199999997E+01 H 1.0802678590850975E-01 0.0000000000000000E+00 2.3787291954184333E+00 3.2592108397352657E+00 3.3829492277549429E+00 +atom 2.9041830930000003E+01 1.8724445899999999E+01 7.9771235999999996E+00 O -2.4491730035849402E-01 0.0000000000000000E+00 -2.8443062503689243E+00 -1.4063981590223269E+00 4.8746604816840927E-01 +atom 3.0010098250000002E+01 2.0231545999999998E+01 7.3753176399999987E+00 H 1.4757644404055126E-01 0.0000000000000000E+00 1.9584806642971335E+00 3.1131195190437944E+00 -1.4778927763285310E+00 +atom 2.7765914299999999E+01 1.9267114799999998E+01 9.2611055800000006E+00 H 1.3138775484788154E-01 0.0000000000000000E+00 1.2042285747363475E+00 -6.2695777097462813E-01 -2.3472485997945354E+00 +atom 3.1793610440000002E+01 2.8883511559999999E+01 2.4000464899999997E+01 O -2.2773430314946408E-01 0.0000000000000000E+00 1.3191014221162307E+00 8.0622179071818967E-01 4.3660891905215993E-01 +atom 3.2166867259999997E+01 2.7097274400000000E+01 2.3509442199999999E+01 H 1.1201801399723854E-01 0.0000000000000000E+00 1.1750026181783182E+00 1.9031010980183855E-01 -5.9679049174962484E-01 +atom 3.2170289550000000E+01 2.9123845039999999E+01 2.5836607900000001E+01 H 1.3164785239227839E-01 0.0000000000000000E+00 3.8786990581555753E-01 4.0187041380292493E-01 1.0238309770183494E+00 +atom 3.4180670919999997E+01 1.7860349700000000E+01 1.2591245199999999E+00 O -2.0942143350024181E-01 0.0000000000000000E+00 -3.4160637150706861E+00 3.2601180360387189E-01 3.0718823333670837E+00 +atom 3.3685483300000001E+01 1.7302355100000000E+01 2.9953557599999998E+00 H 1.2160263952364803E-01 0.0000000000000000E+00 1.3097096500066454E+00 9.8093380224638183E-01 -4.8965895332189611E+00 +atom 3.5779485049999998E+01 1.6990971699999999E+01 7.5016080299999988E-01 H 1.1668271502343862E-01 0.0000000000000000E+00 2.1532555339956274E+00 -8.6311505672367561E-01 -1.7967630103446741E+00 +atom 2.7619808239999998E+01 4.8365631699999989E+00 1.1911151700000000E+00 O -2.4749830867472064E-01 0.0000000000000000E+00 8.3510275452035876E-01 1.3577599420416404E+00 -5.1142809800899136E-01 +atom 2.7729331090000002E+01 3.3301717700000002E+00 5.5395431899999993E-02 H 1.4223304539662687E-01 0.0000000000000000E+00 -4.2088333889319451E-01 -1.5185354475087718E+00 -4.0782801316249062E-01 +atom 2.9095355529999999E+01 5.9735924899999997E+00 8.7332370399999992E-01 H 8.8543015841038325E-02 0.0000000000000000E+00 -1.2178244487336674E+00 3.4041576148150648E-02 7.1959021321999495E-02 +atom 1.8323396899999999E+01 1.2001293499999999E+01 3.2353315199999997E+01 O -2.4738345651950794E-01 0.0000000000000000E+00 4.8979260101696703E-01 -2.6075253490552570E+00 -4.8323768768424902E-01 +atom 1.7916296899999999E+01 1.3452191199999998E+01 3.3493594840000000E+01 H 1.2948359223347713E-01 0.0000000000000000E+00 -3.3785606610584012E-01 2.2765344004516552E+00 1.4921643736119674E+00 +atom 2.0011986300000000E+01 1.1290480600000000E+01 3.2816730849999999E+01 H 1.0902073478695956E-01 0.0000000000000000E+00 2.9787785672929457E-01 1.3053831706590595E+00 -7.3123637046326606E-01 +atom 2.6207340000000002E+01 3.0410151390000003E+01 1.1241474300000000E+01 O -2.3427306907668474E-01 0.0000000000000000E+00 4.5376472819280824E+00 -4.3876276167760392E-01 -9.6635467631086658E-01 +atom 2.5986576499999998E+01 3.2172324789999998E+01 1.1887286300000000E+01 H 1.2143854801379241E-01 0.0000000000000000E+00 4.3937533094160830E-01 1.5730566391611449E+00 8.2104140431361194E-01 +atom 2.4531527100000002E+01 2.9537509870000001E+01 1.1206639099999999E+01 H 1.2997909659227883E-01 0.0000000000000000E+00 -2.0513765755470250E+00 -2.6109516001514153E+00 1.7089693243930332E-01 +atom 2.1465758199999998E+00 2.3732271200000000E+01 1.3436219299999999E+01 O -2.8003717085178403E-01 0.0000000000000000E+00 1.0039288940487188E+00 -1.0405079060508611E+00 1.4609462325107418E+00 +atom 6.7190913399999996E-01 2.4841975099999999E+01 1.3030047199999998E+01 H 1.1124473929141442E-01 0.0000000000000000E+00 -3.0007612347174133E+00 2.4211311091511605E+00 -1.1026989811729573E+00 +atom 3.4322925699999995E+00 2.3863603399999999E+01 1.2057541199999998E+01 H 1.1972467304641282E-01 0.0000000000000000E+00 1.1224665510146979E-01 8.5754997791305754E-01 -8.2829961384052231E-01 +atom 6.6981890799999997E+00 1.6114308900000001E+01 3.5007730349999996E+01 O -2.1295932497678199E-01 0.0000000000000000E+00 1.0067982392948622E+00 1.7681895589728915E+00 -3.5415591805808218E+00 +atom 7.1176950500000000E+00 1.7167676300000000E+01 3.3495943769999997E+01 H 1.3016619800596160E-01 0.0000000000000000E+00 1.5831806617542588E+00 -4.5967729921912648E+00 2.7952771244480212E+00 +atom 5.4891139500000001E+00 1.7054487299999998E+01 3.6114646879999995E+01 H 9.9968044666886705E-02 0.0000000000000000E+00 -7.4560890964251147E-01 -6.0764570622940184E-01 1.6028439848141727E+00 +atom 1.5736061299999998E+01 1.6917107999999999E+01 2.5814042599999997E+01 O -2.6881762867803888E-01 0.0000000000000000E+00 7.2729870519897122E-01 4.9528894260777019E+00 1.1249143376875610E+00 +atom 1.4389247800000000E+01 1.8126464700000000E+01 2.5271258499999998E+01 H 9.5776167632687453E-02 0.0000000000000000E+00 3.6189054074796707E+00 -2.2509280080199074E+00 2.0886086864426223E-01 +atom 1.5272307399999999E+01 1.5169634799999999E+01 2.5264194699999997E+01 H 1.0452042010693514E-01 0.0000000000000000E+00 -2.1144459772374433E+00 -4.6845596271218488E+00 -1.3430308753641464E+00 +atom 1.3330349200000001E+01 2.4112708999999999E+01 1.4581799599999998E+01 O -2.5359811161022361E-01 0.0000000000000000E+00 1.6113206520608905E-01 3.4328750381500589E-01 -6.1054749989318169E-01 +atom 1.1859452599999999E+01 2.2936551000000001E+01 1.4737288099999999E+01 H 1.2852879827876618E-01 0.0000000000000000E+00 -2.4821970108548541E+00 -1.4428368225771537E-01 1.0212747010535397E+00 +atom 1.4559504600000000E+01 2.3421258200000000E+01 1.3323967599999998E+01 H 1.1462655666206358E-01 0.0000000000000000E+00 1.6156811808978746E+00 -1.9593571952120883E-01 -1.5429213968341886E+00 +atom 1.6811751999999998E+01 3.2846505370000003E+01 3.3477515160000003E+01 O -2.3134831152147839E-01 0.0000000000000000E+00 -2.1302443852143149E+00 -1.1532204159955672E+00 -8.1253058455947103E-01 +atom 1.5276109500000000E+01 3.1805283280000001E+01 3.3118737429999996E+01 H 1.1386972524432752E-01 0.0000000000000000E+00 1.6445506708938509E+00 1.8934108038664230E+00 5.9005934261031145E-01 +atom 1.7406322200000002E+01 3.2505927589999999E+01 3.5238639759999998E+01 H 1.4600820449540156E-01 0.0000000000000000E+00 1.0755793768262040E-01 -5.3609412943368184E-01 1.9457307407046585E+00 +atom 3.4173869789999998E+01 1.4727548499999997E+01 1.0948336199999998E+01 O -2.1754576427972272E-01 0.0000000000000000E+00 3.1024111646012984E+00 -2.7304447665858717E-01 -1.7441805603529561E+00 +atom 3.4386435640000002E+01 1.5189639400000001E+01 1.2768322000000000E+01 H 1.0404455414268970E-01 0.0000000000000000E+00 4.8783654931351672E-02 1.2972582428269730E-01 1.8358683440582046E+00 +atom 3.5864003050000001E+01 1.4347016199999999E+01 1.0193543699999998E+01 H 1.3269534874087749E-01 0.0000000000000000E+00 -5.0989712166453689E+00 3.6824917988155565E+00 1.4431120796009471E+00 +atom 1.9449666099999998E+01 1.2475650699999999E+01 9.1481169700000002E+00 O -2.7632964244840885E-01 0.0000000000000000E+00 -7.2239790834372031E-01 2.4052973580561221E+00 -6.8195575504399941E-01 +atom 1.8820321199999999E+01 1.1317042600000001E+01 1.0501860100000000E+01 H 1.0574197876578205E-01 0.0000000000000000E+00 -2.9511256107373496E-01 -1.5718613309177005E+00 2.1816296396226118E+00 +atom 2.0106631300000000E+01 1.1454363299999999E+01 7.7002088000000004E+00 H 1.2683558571572007E-01 0.0000000000000000E+00 1.4520664029738251E-01 -6.9940652090589550E-01 -1.5061827660254516E+00 +atom 8.2073376000000007E+00 1.4634995399999999E+01 1.2639499399999998E+01 O -2.1294272030520670E-01 0.0000000000000000E+00 -4.4583096877615352E-01 -1.1738129662848132E-01 -1.1312467033452656E-01 +atom 6.8198307500000004E+00 1.3380232299999998E+01 1.2372182499999999E+01 H 1.3514344049128185E-01 0.0000000000000000E+00 -4.7562913268923335E-01 -1.4837820669554187E+00 -8.4616373853582139E-01 +atom 7.6068449899999990E+00 1.6000468000000001E+01 1.3799653299999999E+01 H 1.4287184779336368E-01 0.0000000000000000E+00 -4.4039195097694056E-03 1.7433165412650540E+00 1.6252095105174222E+00 +atom 3.1514131279999997E+01 5.2310812999999996E+00 2.4170037600000001E+01 O -2.2105358092623129E-01 0.0000000000000000E+00 6.5961556379040553E-01 8.7041887511788063E-01 6.9922323016970234E-01 +atom 3.1328329629999999E+01 6.3917302999999990E+00 2.2690363099999999E+01 H 1.4521970263915279E-01 0.0000000000000000E+00 2.5781981423503861E+00 2.2091762461910043E+00 -4.5206575609761037E+00 +atom 3.0095814340000000E+01 5.5256102299999990E+00 2.5383583800000000E+01 H 1.5535657750356807E-01 0.0000000000000000E+00 -1.9979064773832835E+00 -1.1014409127190916E+00 4.6683092763028462E+00 +atom 2.1045373500000000E+01 6.7201269099999994E+00 2.2663952300000002E+01 O -2.6823101055687082E-01 0.0000000000000000E+00 -3.0078693983593472E+00 5.5475720387444327E-01 -1.1654038499249422E+00 +atom 2.0707046399999999E+01 8.4575751299999986E+00 2.3325672099999998E+01 H 1.4263435551532594E-01 0.0000000000000000E+00 -9.4052651326742132E-01 1.3777930066097186E+00 -1.0252891977490097E-01 +atom 2.2588421900000000E+01 6.0176514599999988E+00 2.3498576300000000E+01 H 1.1615735243889569E-01 0.0000000000000000E+00 5.5009693954329180E+00 -2.3221153519020858E+00 2.4197767702972111E+00 +atom 1.6224377900000000E+01 2.7617608590000003E+01 2.4078059000000000E+01 O -2.5716176545236769E-01 0.0000000000000000E+00 -1.7228075201222854E+00 -6.3960400055189592E-01 8.8359823051672670E-01 +atom 1.7181870000000000E+01 2.9147517640000000E+01 2.4638103900000001E+01 H 8.8973500045188642E-02 0.0000000000000000E+00 -3.5922723205630691E-01 -2.6563911376160049E-01 4.8381182729724104E-01 +atom 1.5096253000000001E+01 2.7033509400000000E+01 2.5477068599999999E+01 H 1.1324483723146468E-01 0.0000000000000000E+00 1.4388698386598961E+00 3.0830162167108210E-01 -1.1079678457450335E+00 +atom 2.6142269200000001E+01 1.3988620199999998E+01 2.7082302100000003E+01 O -2.9234001731100151E-01 0.0000000000000000E+00 -1.4387067545343117E+00 -8.7536511059844924E-01 1.0417663200481471E-01 +atom 2.7833084620000001E+01 1.3317820400000000E+01 2.7594391419999997E+01 H 9.7549446922953378E-02 0.0000000000000000E+00 9.0638673648725820E-01 2.0002066308699242E+00 5.6320741970346855E-01 +atom 2.6158963000000000E+01 1.5875989899999999E+01 2.7175136800000001E+01 H 1.1038465598549677E-01 0.0000000000000000E+00 2.1287941773411525E+00 -7.4853093546181815E-01 8.5904546234955759E-01 +atom 1.7088755599999999E+01 4.9249229899999998E+00 9.9384250000000005E+00 O -2.2254772137821102E-01 0.0000000000000000E+00 2.7234579886859032E+00 1.1123431005783422E+00 -3.6427670490390279E-01 +atom 1.6003119300000002E+01 6.4596451699999990E+00 1.0130999400000000E+01 H 1.3951249307736638E-01 0.0000000000000000E+00 -2.7843834066702540E+00 1.7093274356539359E+00 1.9601074764968929E+00 +atom 1.8390567200000000E+01 5.2375743999999989E+00 8.6047829100000008E+00 H 1.1787089547126460E-01 0.0000000000000000E+00 -1.6439806994437192E+00 -1.9217812745301261E+00 1.0022560311492315E+00 +atom 2.2608893299999998E+01 1.9812954599999994E+01 3.0760706920000001E+01 O -2.0785292933782398E-01 0.0000000000000000E+00 -6.3100232260122517E+00 -1.8373948048743525E+00 -2.6357075665943115E+00 +atom 2.3050427800000001E+01 1.8041523399999999E+01 3.1249010269999999E+01 H 1.0799817903206925E-01 0.0000000000000000E+00 -1.8188106035223401E+00 4.0792855099130138E-02 -2.0960679239592999E+00 +atom 2.3787558900000001E+01 2.1015260800000004E+01 3.1618772979999999E+01 H 1.2190939804854146E-01 0.0000000000000000E+00 4.5394979735280101E+00 5.9758394240880888E+00 3.5246506204954526E+00 +atom 2.3350691999999999E+01 4.4624937799999997E-01 1.5904014499999999E+01 O -2.1830698191927736E-01 0.0000000000000000E+00 -1.0620546978537548E+00 -8.0687512588135490E-01 -6.3027063631504465E-01 +atom 2.2344174800000001E+01 1.2297978599999999E+00 1.7298303600000001E+01 H 1.0563199523805547E-01 0.0000000000000000E+00 1.4245889308744419E-01 -1.2184712523394872E+00 -1.0213222350652240E+00 +atom 2.2198541100000003E+01 3.7266295115299997E+01 1.4480461099999998E+01 H 1.1428316557799945E-01 0.0000000000000000E+00 5.7907507818492965E-01 2.3525954958812707E+00 1.8882862816322574E+00 +atom 1.5676134299999998E+01 3.2015545549999999E+01 2.8432874240000000E+01 O -1.6104264320473546E-01 0.0000000000000000E+00 5.6123266577871356E-01 -9.8555083130296040E-01 3.3043291977293094E+00 +atom 1.7541683299999999E+01 3.1761966980000000E+01 2.8595634459999999E+01 H 1.1757409012443597E-01 0.0000000000000000E+00 -2.1874155348597917E+00 -1.9126326472659514E+00 -1.3328219513586022E+00 +atom 1.5315366700000000E+01 3.3080508270000003E+01 2.6914071100000001E+01 H 1.1664185450491404E-01 0.0000000000000000E+00 5.8476765828212951E-01 1.0734082191020842E+00 -6.3427891792473901E-01 +energy -1.9539578322273323E+04 +charge 3.0392355299113660E-15 +end diff --git a/examples/interface-LAMMPS/4G-examples/water-test/correct-input-data/water.data-h2o-192 b/examples/interface-LAMMPS/4G-examples/water-test/correct-input-data/water.data-h2o-192 new file mode 100644 index 0000000000..03986b699c --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/water-test/correct-input-data/water.data-h2o-192 @@ -0,0 +1,208 @@ +Generated by RuNNerUC, original comment lines: 12.4297 + +192 atoms +2 atom types + +0.0 1.2429699051257149E+01 xlo xhi +0.0 1.2429699051257149E+01 ylo yhi +0.0 1.2429699051257149E+01 zlo zhi + +Masses + +1 1.0079 +2 15.9994 + +Atoms + + 1 2 0.0 1.0744899891877074E+01 6.3694219554267484E+00 1.0335783403206583E-01 + 2 1 0.0 1.0424926013384917E+01 5.4431389932461860E+00 3.0257982364501490E-01 + 3 1 0.0 1.1117615275220160E+01 6.7795559883681369E+00 9.3574776223256562E-01 + 4 2 0.0 9.5479200963717545E+00 1.1869232123475031E+01 1.2410045938906434E+01 + 5 1 0.0 9.1866349407347325E+00 1.0992109258298765E+01 1.2093617018534783E+01 + 6 1 0.0 1.0260483137453706E+01 1.2182258963572501E+01 1.1782138021772507E+01 + 7 2 0.0 1.0299239017858175E+01 1.0974849550961345E+00 5.4238928181688957E+00 + 8 1 0.0 9.7220469152206022E+00 4.0840679853247364E-01 4.9856917552598290E+00 + 9 1 0.0 1.0220360921496592E+01 1.9624378028286960E+00 4.9282781448340458E+00 + 10 2 0.0 1.1341538198576794E+01 9.4610921708051663E+00 9.5940982163042445E+00 + 11 1 0.0 1.1931969256619469E+01 8.8710040195936699E+00 1.0144721918828937E+01 + 12 1 0.0 1.0417828159485779E+01 9.4591670241202266E+00 9.9771860021133740E+00 + 13 2 0.0 7.7330200743678903E+00 1.7996999358636376E+00 8.3393190401880659E+00 + 14 1 0.0 7.1623130384218818E+00 1.4988457590959130E+00 9.1033741987314070E+00 + 15 1 0.0 8.6138138418403098E+00 1.3275510966675668E+00 8.3750691940476099E+00 + 16 2 0.0 8.3147260585949407E+00 4.7601040404048964E+00 8.8451632381426322E+00 + 17 1 0.0 7.8160289280199136E+00 5.1501579149882204E+00 8.0711103345969466E+00 + 18 1 0.0 9.2975510128374310E+00 4.8090449945435614E+00 8.6672311059866409E+00 + 19 2 0.0 9.9745268866400920E+00 6.9952581437889503E+00 8.6555823280934217E+00 + 20 1 0.0 9.4666818696597534E+00 7.3904011155875144E+00 7.8901052703905341E+00 + 21 1 0.0 1.0928144963207549E+01 7.2931219401507992E+00 8.6121083036969477E+00 + 22 2 0.0 3.3039168436269821E+00 6.2627112546009025E+00 4.8761822361776250E+00 + 23 1 0.0 2.7080050972346910E+00 6.5297060276754619E+00 5.6335480656268784E+00 + 24 1 0.0 4.0550817745456964E+00 5.7020860393321433E+00 5.2247438550107352E+00 + 25 2 0.0 6.1744708915632565E+00 4.4795078255373326E+00 3.3895731708537022E+00 + 26 1 0.0 7.0324180257322428E+00 4.9686617743322135E+00 3.5468017738998801E+00 + 27 1 0.0 5.5527659896687016E+00 5.0581588697390529E+00 2.8617019715905792E+00 + 28 2 0.0 9.9713422981986497E+00 5.7982687595926130E+00 2.8705810359739128E+00 + 29 1 0.0 1.0644035011674788E+01 5.7083890690639452E+00 2.1361391632018183E+00 + 30 1 0.0 9.1815252056083558E+00 6.3136122811202720E+00 2.5379391842847463E+00 + 31 2 0.0 7.9074199486563836E+00 2.7049898455000085E+00 1.3284999114026117E+00 + 32 1 0.0 7.8907852631036022E+00 1.9932121033956418E+00 6.2629286829323783E-01 + 33 1 0.0 8.4426340108662323E+00 2.3882211933604269E+00 2.1115731696463311E+00 + 34 2 0.0 1.3418801571224162E+00 9.9557712588351848E+00 2.9249407647287846E+00 + 35 1 0.0 2.1025131266576516E+00 9.5593302153438913E+00 3.4390147266317150E+00 + 36 1 0.0 1.4205730414609843E+00 1.0952662272459845E+01 2.9289090646161808E+00 + 37 2 0.0 4.3623792130055055E+00 1.4786999827639788E+00 1.5750160556810182E+00 + 38 1 0.0 4.3997968042493909E+00 6.4915014864211018E-01 2.1321920304027664E+00 + 39 1 0.0 3.4193700811163383E+00 1.8085768835381373E+00 1.5312620965411885E+00 + 40 2 0.0 4.1955280515978908E+00 5.7850779593134920E+00 1.0676260845324963E+01 + 41 1 0.0 4.4994747399727553E+00 5.1180040494384169E+00 9.9960929745999429E+00 + 42 1 0.0 3.9810149573648315E+00 5.3143822407322743E+00 1.1532082211145681E+01 + 43 2 0.0 6.3169381598764121E+00 9.7072003194557315E+00 1.5890090886083976E+00 + 44 1 0.0 6.5244841069808608E+00 1.0323524018315888E+01 8.2935774279514163E-01 + 45 1 0.0 7.0412399389770455E+00 9.7688992069168670E+00 2.2757260564672235E+00 + 46 2 0.0 4.4202547951344080E+00 9.8640050515578075E+00 3.9758528336948022E+00 + 47 1 0.0 3.5374242245860312E+00 9.8276209434023460E+00 3.5075728090709082E+00 + 48 1 0.0 4.6923809996008963E+00 1.0818162888878053E+01 4.1004698329057261E+00 + 49 2 0.0 2.2511907551898358E+00 8.6356021842277819E+00 9.5606790880486461E+00 + 50 1 0.0 2.6219730541898554E+00 8.7035252540166397E+00 8.6344459320269618E+00 + 51 1 0.0 2.7464598758074605E+00 7.9296893131264845E+00 1.0067032883655109E+01 + 52 2 0.0 2.1072280955864016E+00 1.0943558307762848E+01 8.0616269498413740E+00 + 53 1 0.0 1.3196271971457811E+00 1.0513609234244909E+01 8.5030200096728006E+00 + 54 1 0.0 2.9119489350801029E+00 1.0360777035447896E+01 8.1747211153347301E+00 + 55 2 0.0 6.3310513160301465E+00 6.6563529506586292E+00 7.5238415520736035E-01 + 56 1 0.0 6.4426262137575714E+00 7.2575358312259253E+00 1.2390799234651935E+01 + 57 1 0.0 6.2298191868450843E+00 7.2092870408761280E+00 1.5794368020817793E+00 + 58 2 0.0 1.7418328205700728E+00 1.2077780861389801E+01 1.2193210285904767E+01 + 59 1 0.0 1.0143390445470797E+00 1.2187109867542602E-01 1.1696946841312158E+01 + 60 1 0.0 1.4864450203892530E+00 1.1119936246457140E+01 1.2324773794333169E+01 + 61 2 0.0 9.2462351113865058E+00 7.0347051296278700E+00 5.4606388835350508E+00 + 62 1 0.0 1.0086851099294909E+01 7.4968091270500326E+00 5.1781058800839590E+00 + 63 1 0.0 8.4578340970064616E+00 7.5055320841568252E+00 5.0647270172523706E+00 + 64 2 0.0 7.5698398152564312E+00 9.1968898658604612E+00 5.1579960878022106E+00 + 65 1 0.0 6.7572173016837063E+00 9.7266438776318331E+00 4.9150878737321335E+00 + 66 1 0.0 7.8542662147599422E+00 9.4303612627693258E+00 6.0878308239057235E+00 + 67 2 0.0 5.0927130831071290E+00 6.8577980137249650E+00 7.5227128805888945E+00 + 68 1 0.0 6.0694149278687481E+00 7.0040890530463020E+00 7.3657012401982493E+00 + 69 1 0.0 4.5844971129035557E+00 7.0791512525565690E+00 6.6904150292226943E+00 + 70 2 0.0 2.1559684915630015E-01 2.6227879870911206E+00 6.3700379176975730E+00 + 71 1 0.0 1.1925900123213875E+01 2.8184359138370909E+00 5.7035222262763225E+00 + 72 1 0.0 5.2950794436936632E-01 1.6803720628528103E+00 6.2546629984350934E+00 + 73 2 0.0 5.1264661221813634E+00 3.3202049181081206E+00 9.0991661815685099E+00 + 74 1 0.0 5.6921131656586041E+00 2.6222810353252686E+00 9.5384218946543449E+00 + 75 1 0.0 5.7112381591551227E+00 3.9497342342092421E+00 8.5875650647614297E+00 + 76 2 0.0 7.0154383166394458E+00 1.2375728796927818E+01 2.4476260976222237E+00 + 77 1 0.0 6.4664878724483925E+00 3.0473410406128248E-01 1.6926521491559063E+00 + 78 1 0.0 6.7510582081526493E+00 4.0146293520104087E-01 3.2977349954759543E+00 + 79 2 0.0 6.1595851366849450E+00 1.2483078680320403E+00 1.1350344236505338E+01 + 80 1 0.0 6.1850269185206885E+00 2.0072310660062436E+00 1.0699660003135456E+01 + 81 1 0.0 5.4135759793097575E+00 1.3916921369464590E+00 1.2000660162538026E+01 + 82 2 0.0 1.7257331331752008E+00 5.4722728444664286E+00 1.1799978173006510E+01 + 83 1 0.0 8.5727184054952910E-01 5.4051128482123945E+00 1.2291165220636886E+01 + 84 1 0.0 2.4346041048726512E+00 5.8074880849210855E+00 1.2420569156876931E+01 + 85 2 0.0 8.2803321224198079E-01 2.8292221328802700E+00 3.7398932455510363E+00 + 86 1 0.0 8.6962124906695371E-01 2.6657010836464634E+00 4.7255561771633241E+00 + 87 1 0.0 1.7525301378422047E+00 2.8084180601008195E+00 3.3592719547112568E+00 + 88 2 0.0 7.0040832320970070E+00 1.9276639809190452E+00 5.0007172129212147E+00 + 89 1 0.0 7.4146099145271878E+00 2.8394638285757847E+00 4.9913222007594822E+00 + 90 1 0.0 6.3091301501633126E+00 1.8823981624942052E+00 5.7183460674212254E+00 + 91 2 0.0 1.9022438953488554E+00 5.8668458924113152E+00 2.4574042340829929E+00 + 92 1 0.0 1.8618951915464563E+00 6.3527639860767886E+00 3.3304979439928717E+00 + 93 1 0.0 2.8491678802273479E+00 5.8341221030078358E+00 2.1376150384366430E+00 + 94 2 0.0 6.1333691685930001E+00 1.0165149217435854E+01 8.0447139170768622E+00 + 95 1 0.0 6.5862703086814198E+00 1.0401943847214813E+01 8.9042749782308572E+00 + 96 1 0.0 6.6925169210953097E+00 9.5039290658424669E+00 7.5445303277228417E+00 + 97 2 0.0 2.3713848912911644E+00 6.0703092373513057E+00 7.6474119022671552E+00 + 98 1 0.0 2.6483879929122396E+00 5.3263231244446487E+00 8.2554862576222305E+00 + 99 1 0.0 2.9540777910122791E+00 6.8669263205735582E+00 7.8084479353293110E+00 + 100 2 0.0 9.1033731403769913E+00 9.2763500571515198E+00 9.1300690086958836E-01 + 101 1 0.0 8.2315431056412809E+00 9.3703028246548890E+00 4.3229174102047430E-01 + 102 1 0.0 8.9400918084186838E+00 9.2607901305094344E+00 1.8994641274720061E+00 + 103 2 0.0 1.0254602920311587E+01 3.6983179089790696E+00 1.2290831309818250E+01 + 104 1 0.0 1.0862791048766516E+01 2.9749157311330801E+00 1.1964034220398224E+01 + 105 1 0.0 1.0335027272476740E+01 3.7778389556491190E+00 8.5471485627750654E-01 + 106 2 0.0 1.1539618223773553E+01 1.0649182318382978E+01 5.7221688435762532E+00 + 107 1 0.0 1.2277761161942694E+01 1.0530492103908529E+01 5.0580477425252441E+00 + 108 1 0.0 1.0706704939313733E+01 1.0217910831020712E+01 5.3753820851008340E+00 + 109 2 0.0 1.0273467029444257E+01 3.8613949785348498E+00 5.4715272337794918E+00 + 110 1 0.0 9.4998321758933759E+00 4.0376078139400535E+00 6.0801619877984896E+00 + 111 1 0.0 9.9804552589081901E+00 3.2652329313228834E+00 4.7240411428150626E+00 + 112 2 0.0 3.5204371070123144E+00 2.0026108197978347E+00 5.7750077170335681E+00 + 113 1 0.0 4.5174159640536038E+00 1.9256621035388584E+00 5.7855949654463075E+00 + 114 1 0.0 3.2547001881626305E+00 2.8211511220944896E+00 5.2657191046281335E+00 + 115 2 0.0 4.2890627691064553E+00 1.0089963190458770E+01 1.1781280225517344E+01 + 116 1 0.0 4.8642889784140264E+00 1.0609319928435292E+01 1.1149311931661723E+01 + 117 1 0.0 3.6976728419617695E+00 1.0718260052841030E+01 1.2286750824362628E+01 + 118 2 0.0 8.2676689118176760E-01 2.4146689410697446E+00 7.8011780353361049E-01 + 119 1 0.0 8.5811905326052026E-02 2.7702881963341395E+00 1.3497860646191093E+00 + 120 1 0.0 4.4082789857262644E-01 1.9041420539961538E+00 1.1735033778223677E-02 + 121 2 0.0 7.6364875044712621E-01 8.5295360212420306E+00 5.3737702113233965E+00 + 122 1 0.0 3.4102825209128107E-02 7.8520849463060358E+00 5.2798428443260397E+00 + 123 1 0.0 5.2088500175500141E-01 9.1836572605818603E+00 6.0901427991301578E+00 + 124 2 0.0 1.6826078365592045E+00 2.1838302007737362E+00 1.0241303109527491E+01 + 125 1 0.0 1.1042039181139063E+00 1.6141677606375324E+00 9.6574068608339871E+00 + 126 1 0.0 1.1133650339494316E+00 2.8423171520846315E+00 1.0733600900118750E+01 + 127 2 0.0 1.0563847201721886E+01 4.7661086141910392E-01 9.0686681115044596E+00 + 128 1 0.0 9.8395491268617139E+00 1.2229346209949393E+01 8.9378539180034569E+00 + 129 1 0.0 1.0176080960211401E+01 1.3961647427136645E+00 9.0049662883087151E+00 + 130 2 0.0 6.9783149479235496E+00 4.9597170919750120E+00 6.0323137845956136E+00 + 131 1 0.0 7.0499501958308315E+00 4.4456251380469878E+00 5.1775761736981361E+00 + 132 1 0.0 6.3205450317303251E+00 5.7044011896198299E+00 5.9192481946715239E+00 + 133 2 0.0 9.7896799958991387E+00 1.2351027863184134E+01 2.7611080301191038E+00 + 134 1 0.0 9.8284030673166765E+00 2.7022010816106129E-01 1.8247448347929203E+00 + 135 1 0.0 9.2366649415687228E+00 5.3622426150109492E-01 3.3233159509175620E+00 + 136 2 0.0 1.4822560536058647E+00 1.2062943790814680E+01 4.6677769052863889E+00 + 137 1 0.0 1.8378620794400438E+00 2.2903001259696609E-01 3.9476482176528855E+00 + 138 1 0.0 2.0249712027478184E+00 1.2184147067852837E+01 5.4989020999583023E+00 + 139 2 0.0 1.1690770284933215E+01 4.3884692369218010E+00 9.2861689402573528E+00 + 140 1 0.0 1.1846754792361944E+01 3.5481919224269087E+00 8.7669349713932263E+00 + 141 1 0.0 1.2215482825438123E+01 4.3568752408587113E+00 1.0136860991394975E+01 + 142 2 0.0 8.7146961848904816E+00 1.1414830829501456E+01 7.0995330419235447E+00 + 143 1 0.0 9.2149088789909772E+00 1.1888057073494263E+01 7.8246841504440052E+00 + 144 1 0.0 9.3471322713985163E+00 1.1166119128984510E+01 6.3659352067991897E+00 + 145 2 0.0 4.0021513534312914E-01 8.3396122043616376E+00 1.1717893262760727E+01 + 146 1 0.0 6.4505008362976912E-01 8.2365972771607545E+00 2.5226988806766631E-01 + 147 1 0.0 8.6894813565759677E-01 7.6401701121672714E+00 1.1178382810794139E+01 + 148 2 0.0 6.8004082162735706E+00 8.4555131257694800E+00 1.0768745146074428E+01 + 149 1 0.0 7.4826959708962972E+00 8.0475201438141433E+00 1.0162094277410525E+01 + 150 1 0.0 7.0163998316274974E+00 9.4214160512349139E+00 1.0911497048224554E+01 + 151 2 0.0 4.0938990395063666E+00 7.7811879006047677E+00 2.0295967407283140E+00 + 152 1 0.0 3.4036667474507185E+00 8.0650359094192670E+00 2.6951857793560170E+00 + 153 1 0.0 4.1592598332511139E+00 6.7833538931943593E+00 2.0221348129096479E+00 + 154 2 0.0 5.4355109037840155E+00 1.2294726054073649E+01 5.9793860093672517E+00 + 155 1 0.0 5.1793880764604312E+00 1.1329402048474440E+01 5.9288760448050466E+00 + 156 1 0.0 5.8738379108687324E+00 1.3881111947757685E-01 5.1232841796259674E+00 + 157 2 0.0 1.2159078885126375E+01 5.8163772036713830E+00 4.9016017925706068E+00 + 158 1 0.0 3.9434073915030532E-01 6.5632939634606089E+00 4.9024897519266606E+00 + 159 1 0.0 1.1571608044388686E+01 5.8921797220965013E+00 5.7072889096472368E+00 + 160 2 0.0 1.1901221944090162E+01 1.1318394104180854E+01 1.4298791518516700E+00 + 161 1 0.0 1.1232291151390063E+01 1.1823696953851005E+01 8.8471814565150197E-01 + 162 1 0.0 1.1710919236328403E+01 1.0338701879013355E+01 1.3667250270668430E+00 + 163 2 0.0 6.7938390104058364E+00 4.2525500708892991E+00 1.1078510137858006E+01 + 164 1 0.0 6.3562422678690078E+00 4.8239349828395417E+00 1.1772793281445590E+01 + 165 1 0.0 6.7980750739607911E+00 4.7360561113366435E+00 1.0203179066710105E+01 + 166 2 0.0 1.0860705032210157E+01 2.4887421083771128E+00 2.4978582441499060E+00 + 167 1 0.0 1.0099515897428670E+01 2.9173719431139786E+00 2.9845467563298547E+00 + 168 1 0.0 1.0607605923456594E+01 2.3485329027143780E+00 1.5406311790196989E+00 + 169 2 0.0 4.2282640120771688E+00 3.9985571818303853E+00 3.3421985812525357E-01 + 170 1 0.0 4.7893267933961869E+00 4.4339710683816813E+00 1.0382250453894979E+00 + 171 1 0.0 4.8188792237884437E+00 3.6442180062336282E+00 1.2038923908138484E+01 + 172 2 0.0 1.2016795304805875E+01 7.5171030730003787E+00 2.4102799453015007E+00 + 173 1 0.0 1.1502083155189354E+01 7.2247040896718877E+00 3.2162422345266091E+00 + 174 1 0.0 1.1972510051748595E+01 6.8046453381829437E+00 1.7099641815357129E+00 + 175 2 0.0 5.8958601495824112E+00 7.0210629411898040E+00 4.3099001800500485E+00 + 176 1 0.0 5.4378128246414859E+00 6.1986532316424974E+00 3.9724100067755597E+00 + 177 1 0.0 6.3289732371319198E+00 6.8241820315477622E+00 5.1894927152589148E+00 + 178 2 0.0 4.2518637280497265E+00 1.2127781228300110E+01 9.2494498629288380E+00 + 179 1 0.0 4.0921130664272942E+00 1.1308823934363067E+01 9.8006202055100271E+00 + 180 1 0.0 4.8696537769549542E+00 3.1377086325278342E-01 9.7385948157111706E+00 + 181 2 0.0 8.0366889447082315E+00 1.2018883967248273E+01 9.9607709251021692E+00 + 182 1 0.0 7.2014562765430581E+00 1.1532198100954368E+01 9.7047978549286231E+00 + 183 1 0.0 8.5254042055971730E+00 1.1497226895945904E+01 1.0660080193817173E+01 + 184 2 0.0 3.4918239661653474E+00 3.7903492340379619E+00 3.5541509869731112E+00 + 185 1 0.0 3.0779359501060504E+00 3.1525827455075563E+00 4.2037292399769894E+00 + 186 1 0.0 2.7796382284331398E+00 4.3661088539718165E+00 3.1525388237992411E+00 + 187 2 0.0 3.2883749090099905E+00 8.9622982008009640E+00 6.3031181678962502E+00 + 188 1 0.0 3.3726828927091610E+00 8.1934672179498786E+00 6.9369883246396320E+00 + 189 1 0.0 3.2889501246357531E+00 8.6209529715617226E+00 5.3631422162655928E+00 + 190 2 0.0 1.0012134981679077E+01 9.6269130241876084E+00 3.4774181750152491E+00 + 191 1 0.0 9.8165299182870047E+00 8.9933402650354672E+00 2.7288710837475487E+00 + 192 1 0.0 1.0665904318175178E+01 1.0317253797571022E+01 3.1675531687392451E+00 diff --git a/examples/interface-LAMMPS/4G-examples/water-test/correct-input-data/water.data-h2o-36 b/examples/interface-LAMMPS/4G-examples/water-test/correct-input-data/water.data-h2o-36 new file mode 100644 index 0000000000..1732792245 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/water-test/correct-input-data/water.data-h2o-36 @@ -0,0 +1,52 @@ +Generated by RuNNerUC, original comment lines: 7.1142 + +36 atoms +2 atom types + +0.0 7.1141994570823028E+00 xlo xhi +0.0 7.1141994570823028E+00 ylo yhi +0.0 7.1141994570823028E+00 zlo zhi + +Masses + +1 1.0079 +2 15.9994 + +Atoms + + 1 2 0.0 5.4407725127692641E-01 3.6384185563505054E+00 4.4961925860710092E+00 + 2 1 0.0 1.0817027740264313E+00 3.5577846500107415E+00 5.3355115606411010E+00 + 3 1 0.0 1.0837528065326016E+00 4.1098074970750078E+00 3.7986666445490349E+00 + 4 2 0.0 5.9228924412533273E+00 2.6466268911619726E+00 1.2239688914990485E+00 + 5 1 0.0 5.3892796692767426E+00 2.4596400077893872E+00 3.9917001035611654E-01 + 6 1 0.0 6.3950052963992130E+00 3.5224871395184847E+00 1.1240808724238647E+00 + 7 2 0.0 4.1822746115542317E+00 1.5987872250691670E+00 3.6579743000948359E+00 + 8 1 0.0 4.6852014555577082E+00 1.0410418556709500E+00 2.9976878139513659E+00 + 9 1 0.0 4.0758623666740457E+00 1.0894620994363380E+00 4.5119446040398223E+00 + 10 2 0.0 4.1669385268713892E+00 5.4970302033175118E+00 5.8480726049046048E+00 + 11 1 0.0 4.8730244389199040E+00 4.8558002499567277E+00 6.1485166693356534E+00 + 12 1 0.0 4.2909305677989407E+00 5.6980826168950580E+00 4.8763704264099701E+00 + 13 2 0.0 2.0588829949846374E+00 4.3767096641380583E+00 9.8336312746365173E-01 + 14 1 0.0 1.9348592034245695E+00 3.9922343756879437E+00 6.8597241552630556E-02 + 15 1 0.0 2.1394708629072521E+00 3.6345576794364582E+00 1.6487320283725717E+00 + 16 2 0.0 2.5339931098401118E+00 6.3708832825217518E+00 3.4663091578748157E+00 + 17 1 0.0 2.4831571721174011E+00 5.8868847749471091E-02 2.8714017898244730E+00 + 18 1 0.0 2.9623271345173623E+00 6.6255006006868298E+00 4.3333102537280004E+00 + 19 2 0.0 2.5924978836700570E+00 1.7944388560555977E+00 6.9352523630401910E+00 + 20 1 0.0 2.1222678410324201E+00 1.2768680911581454E+00 6.2204075098346969E+00 + 21 1 0.0 1.9180281931273930E+00 2.2616218963260346E+00 3.9274315315749969E-01 + 22 2 0.0 5.9790312637835585E+00 6.7163127014570758E+00 2.3512729823005811E+00 + 23 1 0.0 6.0116037085053753E+00 6.9691212919231109E+00 3.3182411414869546E+00 + 24 1 0.0 6.8767703438302163E+00 6.3827294435137851E+00 2.0635471629013606E+00 + 25 2 0.0 6.7547865304093548E+00 8.1377929495075468E-02 5.3581116608665873E+00 + 26 1 0.0 5.9531825446743918E+00 6.7260222417346471E-01 5.2693136085523262E+00 + 27 1 0.0 4.4727592285958784E-01 6.4022081242395790E-01 5.5503336943639905E+00 + 28 2 0.0 4.6569264589470469E+00 4.3236993372651531E+00 3.2604100102435756E+00 + 29 1 0.0 3.9626142106129842E+00 3.6880495575692027E+00 3.5978666484999993E+00 + 30 1 0.0 4.6123792631715030E+00 5.1746062343494730E+00 3.7838306323283333E+00 + 31 2 0.0 1.6592261415965956E+00 1.9740050874317887E+00 2.5667232493700953E+00 + 32 1 0.0 1.3659958208733727E+00 1.1546249809050639E+00 2.0741439365038556E+00 + 33 1 0.0 2.5789980439011053E+00 2.2303030724114246E+00 2.2695177494557641E+00 + 34 2 0.0 6.7188326433244958E+00 5.0274902077599082E+00 7.0466394028585562E+00 + 35 1 0.0 6.4009802362616730E+00 4.4045226890456011E+00 6.4719907227395035E-01 + 36 1 0.0 6.0453043590359563E+00 5.7547786630259594E+00 6.9146816574097389E+00 diff --git a/examples/interface-LAMMPS/4G-examples/water-test/correct-input-data/water.data-h2o-768 b/examples/interface-LAMMPS/4G-examples/water-test/correct-input-data/water.data-h2o-768 new file mode 100644 index 0000000000..d72cfe5648 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/water-test/correct-input-data/water.data-h2o-768 @@ -0,0 +1,784 @@ +LAMMPS data file via BUILD_WATER.f + +768 atoms +2 atom types + +0.0 1.9730900024520210E+01 xlo xhi +0.0 1.9730900024520210E+01 ylo yhi +0.0 1.9730900024520210E+01 zlo zhi + +Masses + +1 1.00794 +2 15.9994 + +Atoms # atomic + + 1 2 0.0 8.1460919827525178E+00 8.1758160253135266E+00 9.5031430154332455E+00 + 2 1 0.0 8.6955130242351917E+00 7.3819150076157536E+00 9.7636349943797534E+00 + 3 1 0.0 7.4455900015270196E+00 7.8955300141256535E+00 8.8468380205066310E+00 + 4 2 0.0 1.9081959022586261E+01 1.7390283025459993E+01 1.2743999028217281E+01 + 5 1 0.0 1.8469790026285231E+01 1.6613225025090259E+01 1.2597608027321238E+01 + 6 1 0.0 4.7713000013607045E-02 1.7143494026829284E+01 1.3417623040662859E+01 + 7 2 0.0 1.4578270005284231E+00 9.5453239953204712E+00 1.2407679977023176E+00 + 8 1 0.0 1.7503160021918707E+00 9.5230449998251743E+00 2.1967769974419649E+00 + 9 1 0.0 1.7192450025475987E+00 8.6906520023968632E+00 7.9221900148133473E-01 +10 2 0.0 3.0509639994538791E+00 6.9670159984993987E+00 9.1096490127344438E+00 +11 1 0.0 3.1194420015060924E+00 7.7710680109191319E+00 9.7002520004522008E+00 +12 1 0.0 3.4530799975398421E+00 6.1775729812778719E+00 9.5734200241991818E+00 +13 2 0.0 5.4116450116755255E+00 8.2465919952694637E+00 1.2384610020354163E+00 +14 1 0.0 5.0424200018238752E+00 8.8395509857554124E+00 5.2286899982484059E-01 +15 1 0.0 4.7488510023953667E+00 7.5286940012411527E+00 1.4513599999467606E+00 +16 2 0.0 1.9418453024528127E+01 4.5553910011525884E+00 1.4962582026690171E+01 +17 1 0.0 5.5593800168460061E-01 4.2738010020707904E+00 1.5370767025887424E+01 +18 1 0.0 1.9593978024284855E+01 5.1927780008313809E+00 1.4212297027509257E+01 +19 2 0.0 1.6984057024413712E+01 1.5683270017590771E+00 1.5315294024704617E+01 +20 1 0.0 1.7836559025649731E+01 2.0908909981286574E+00 1.5302340025934580E+01 +21 1 0.0 1.7028189022459603E+01 8.4149799931263358E-01 1.4629895025601563E+01 +22 2 0.0 7.8306660119443521E+00 1.0865953030757600E+01 1.8904324023432906E+01 +23 1 0.0 7.8293959866436786E+00 1.0132421025277999E+01 1.9583977024313501E+01 +24 1 0.0 8.6912639958386269E+00 1.1371999003981815E+01 1.8961678022046140E+01 +25 2 0.0 5.8593060167898212E+00 1.9381903024609539E+01 3.6136759985859466E+00 +26 1 0.0 5.9037310255478932E+00 1.8410199026274483E+01 3.3816890019567394E+00 +27 1 0.0 6.2447090058043573E+00 1.9038600025439625E-01 2.8649889981560612E+00 +28 2 0.0 2.1654499977394817E-01 3.0436229992109256E+00 7.8344979957828098E+00 +29 1 0.0 1.0627739994388672E+00 2.5667640013069306E+00 7.5967990021543290E+00 +30 1 0.0 1.9414746024408686E+01 3.2108189989465337E+00 7.0048730184973182E+00 +31 2 0.0 7.3171990162997025E+00 2.1325060018241815E+00 1.2272106998720552E+01 +32 1 0.0 8.2686779998367825E+00 2.4389769977784370E+00 1.2244462040494465E+01 +33 1 0.0 6.9083219908996547E+00 2.3932219973584101E+00 1.3146662031492017E+01 +34 2 0.0 1.5241831025177639E+01 9.7374560157746917E+00 1.4352403043616311E+01 +35 1 0.0 1.5815054023578458E+01 8.9751689970384909E+00 1.4051849016161313E+01 +36 1 0.0 1.5814948024091803E+01 1.0438168027434287E+01 1.4777376025711911E+01 +37 2 0.0 1.8128910023188944E+01 1.0674546035996904E+01 5.9860240082721052E+00 +38 1 0.0 1.8667682024236225E+01 1.1459164015430289E+01 5.6792660130587569E+00 +39 1 0.0 1.8616045023346889E+01 1.0202502026805860E+01 6.7207840223820190E+00 +40 2 0.0 1.4091887040024533E+01 2.9921530013568534E+00 3.5472750012022267E+00 +41 1 0.0 1.4687056022703272E+01 2.9583969988902510E+00 2.7443829981414964E+00 +42 1 0.0 1.3708108042945513E+01 2.0842919995840785E+00 3.7160969984549705E+00 +43 2 0.0 1.9178652023137222E+01 1.5423094026230849E+01 6.5152500070247221E-01 +44 1 0.0 1.9162169026231293E+01 1.4461355026883293E+01 3.7805399978326421E-01 +45 1 0.0 1.8408723024037130E+01 1.5609309025268088E+01 1.2618799986994602E+00 +46 2 0.0 1.5660177025837868E+01 1.7838811023929338E+01 8.3398340248639453E+00 +47 1 0.0 1.5324259022174857E+01 1.7022542024296868E+01 8.8097959863276980E+00 +48 1 0.0 1.6113707024245688E+01 1.8439549025217357E+01 8.9981830196765529E+00 +49 2 0.0 3.6651939981046122E+00 1.2389583016089833E+01 1.2791353032825032E+01 +50 1 0.0 4.3094529988499088E+00 1.1680068035729500E+01 1.3076869008201081E+01 +51 1 0.0 3.7345759988740737E+00 1.2524616021968789E+01 1.1802944041924086E+01 +52 2 0.0 2.3746640013656060E+00 1.2881341045928304E+01 1.6795682024554580E+01 +53 1 0.0 3.1804640025243764E+00 1.2307247011258564E+01 1.6650414022363567E+01 +54 1 0.0 1.7668319985885310E+00 1.2808868004664344E+01 1.6004931024151208E+01 +55 2 0.0 1.5178441024943846E+01 1.3269077018502456E+01 1.3613634035891661E+01 +56 1 0.0 1.6066594022814058E+01 1.3446721013668357E+01 1.3189809024373567E+01 +57 1 0.0 1.5275625022567821E+01 1.2550959045508524E+01 1.4302736005429706E+01 +58 2 0.0 1.7609510024975616E+01 1.8037095025772931E+01 2.4147480001447121E+00 +59 1 0.0 1.7693234024582676E+01 1.7045953025093286E+01 2.3116539979935449E+00 +60 1 0.0 1.8318731026229475E+01 1.8489534024821527E+01 1.8740970019568539E+00 +61 2 0.0 1.9887040004212828E+00 1.0374653003793187E+01 8.5708219931327818E+00 +62 1 0.0 1.2309939994073196E+00 1.0968046025425638E+01 8.8424119823337826E+00 +63 1 0.0 1.6588500024367128E+00 9.4354199746292462E+00 8.4753149792499922E+00 +64 2 0.0 1.6321601027075559E+01 6.4365160056170447E+00 1.5078583026091705E+01 +65 1 0.0 1.6718825025289398E+01 5.9592570079528304E+00 1.5862443022675018E+01 +66 1 0.0 1.6704718023466604E+01 7.3583890060283554E+00 1.5020505023096964E+01 +67 2 0.0 1.3331365038949945E+01 5.6409989865596035E+00 1.2033834006573889E+01 +68 1 0.0 1.3827003048999694E+01 4.7991049986499927E+00 1.1820392019928784E+01 +69 1 0.0 1.2877054022608162E+01 5.9784659818723540E+00 1.1209384011964595E+01 +70 2 0.0 1.2476569006888637E+01 1.6430214024714470E+01 1.6475888023979177E+01 +71 1 0.0 1.1928773015695896E+01 1.7265733025375454E+01 1.6433129023826982E+01 +72 1 0.0 1.3222097036345753E+01 1.6553598025154010E+01 1.7130841024055506E+01 +73 2 0.0 6.7434600066192185E-01 1.6741651025973475E+01 5.9661710256896967E+00 +74 1 0.0 1.2602059995177308E+00 1.7482797023634408E+01 6.2939969943564300E+00 +75 1 0.0 9.1963999959349021E-02 1.7079360024607269E+01 5.2267219987931144E+00 +76 2 0.0 1.0100926038270643E+01 4.8717150015590871E+00 6.9899569946826743E+00 +77 1 0.0 1.0134996001575114E+01 5.0321890007997458E+00 7.9764079769940297E+00 +78 1 0.0 1.0953056022637229E+01 4.4410000022411715E+00 6.6927020166993376E+00 +79 2 0.0 8.8150690255406534E+00 4.8098419989209988E+00 1.2718895020193797E+01 +80 1 0.0 9.4898680230602359E+00 5.0239249990859847E+00 1.2012627018267798E+01 +81 1 0.0 8.6898919980898501E+00 5.6049859903805421E+00 1.3312255021168431E+01 +82 2 0.0 1.1494103998983444E+01 2.8632860000632996E+00 9.3592409995379207E+00 +83 1 0.0 1.1469448045302494E+01 2.0783999976655241E+00 9.9784350084953228E+00 +84 1 0.0 1.1950614011215627E+01 3.6298630002202401E+00 9.8108579747106521E+00 +85 2 0.0 1.7287996023843736E+01 1.1850434045074449E+01 1.7165347024088103E+01 +86 1 0.0 1.8031198023129758E+01 1.2497252003922759E+01 1.6994243024208018E+01 +87 1 0.0 1.7460907026305161E+01 1.1003458035048876E+01 1.6662621024002384E+01 +88 2 0.0 7.8430599771827414E-01 1.8869380002257645E+00 1.8186069025292575E+01 +89 1 0.0 3.7061400000976902E-01 1.1669469992101704E+00 1.8743269024659593E+01 +90 1 0.0 1.5241159975559397E+00 1.4992430018428753E+00 1.7636183022255551E+01 +91 2 0.0 1.4608192023622525E+01 1.0134352998348927E+01 9.8051189949655129E+00 +92 1 0.0 1.5076166025066678E+01 9.4004950197088153E+00 9.3126590115598145E+00 +93 1 0.0 1.5264086022486529E+01 1.0617810036986755E+01 1.0384880041280024E+01 +94 2 0.0 3.6469960013668281E+00 5.3758099777917199E+00 1.1385365014834704E+01 +95 1 0.0 3.7404070025357905E+00 6.1152270159260400E+00 1.2052101045062079E+01 +96 1 0.0 2.7363780022124908E+00 4.9699450026042422E+00 1.1463135014121452E+01 +97 2 0.0 1.5204934022596271E+01 1.4927292024164149E+01 1.8203838023359104E+01 +98 1 0.0 1.6166471024419756E+01 1.4975024025343785E+01 1.8474335023494575E+01 +99 1 0.0 1.4735130025821062E+01 1.4243600029025327E+01 1.8762273027079136E+01 +100 2 0.0 1.1842423042984128E+01 9.6295500094700293E-01 1.2824437033154414E+01 +101 1 0.0 1.2060909040946296E+01 1.0579439979685081E+00 1.1853231011210580E+01 +102 1 0.0 1.1079890009763641E+01 3.2530500019552888E-01 1.2933725038657094E+01 +103 2 0.0 1.6939165022060813E+01 4.2217610009864597E+00 5.8513489907747758E+00 +104 1 0.0 1.7335500023731274E+01 3.7006340012021872E+00 6.6072230167552251E+00 +105 1 0.0 1.7666404025716716E+01 4.6992260020462160E+00 5.3582460041428916E+00 +106 2 0.0 6.3802229808482229E+00 7.1459880167880367E+00 1.7687393024763487E+01 +107 1 0.0 6.6048160013041226E+00 7.8771120013798432E+00 1.7043176024813238E+01 +108 1 0.0 6.3968420027556281E+00 7.5066800176919264E+00 1.8619930025449879E+01 +109 2 0.0 6.3242630202145032E+00 5.4707319862703869E+00 6.3008530142712331E+00 +110 1 0.0 6.1646630153433621E+00 6.1171889933446977E+00 7.0469239795443857E+00 +111 1 0.0 5.8359399854725877E+00 5.7774490231677866E+00 5.4838680167084153E+00 +112 2 0.0 1.2427286045520049E+01 1.2016420001745980E+00 1.7313210026641805E+01 +113 1 0.0 1.3220775998362171E+01 6.2320599771514140E-01 1.7124037022260307E+01 +114 1 0.0 1.2693916003826985E+01 2.1635209986444655E+00 1.7252398024306988E+01 +115 2 0.0 1.2312129041432073E+01 9.0220690205189715E+00 5.4000859822368845E+00 +116 1 0.0 1.2326934043868349E+01 8.7576539863364058E+00 6.3643810027539462E+00 +117 1 0.0 1.2948424999417462E+01 8.4462049939218584E+00 4.8867560011550886E+00 +118 2 0.0 1.8606373023958852E+01 5.8926569870209509E+00 3.7087949985722921E+00 +119 1 0.0 1.8971494026427955E+01 5.0344480000938256E+00 4.0695780020807470E+00 +120 1 0.0 1.8642892024676559E+01 6.5953049934982628E+00 4.4193949985893948E+00 +121 2 0.0 7.8626759942111342E+00 2.6674539990253128E+00 8.1416600177949334E+00 +122 1 0.0 7.8707029774531572E+00 3.4853470011768475E+00 8.7169750230381116E+00 +123 1 0.0 7.5624310062459656E+00 2.9115000023034030E+00 7.2195459771651000E+00 +124 2 0.0 1.6298665026325132E+01 4.5490889980245717E+00 9.8958839989641909E+00 +125 1 0.0 1.5575277025136561E+01 5.0249280015671909E+00 9.3955510228841774E+00 +126 1 0.0 1.6926916024918722E+01 4.1208100024852445E+00 9.2463180228715522E+00 +127 2 0.0 9.3081640215966832E+00 1.8266197022345583E+01 1.2565971009151090E+01 +128 1 0.0 9.4747300094065796E+00 1.7740755026933922E+01 1.3400336038365019E+01 +129 1 0.0 8.6690440036020870E+00 1.7767792024048578E+01 1.1980208034936481E+01 +130 2 0.0 1.3958073046763340E+01 1.9701259024521441E+01 1.5799030019107960E+00 +131 1 0.0 1.4882798026573390E+01 1.9178999999486065E-02 1.2024100003492315E+00 +132 1 0.0 1.3301887010873221E+01 1.9564637024529588E+01 8.3777499952029022E-01 +133 2 0.0 2.7867960010676098E+00 1.6517278026817369E+01 2.2121269994853932E+00 +134 1 0.0 2.3041960019615391E+00 1.5738514022628330E+01 2.6129069997480854E+00 +135 1 0.0 2.3356099983971181E+00 1.7366329025346268E+01 2.4869780009003004E+00 +136 2 0.0 5.1435580009670705E+00 9.8067570100970549E+00 1.6508153022034559E+01 +137 1 0.0 5.8819479749325074E+00 1.0326260012654041E+01 1.6938204025666426E+01 +138 1 0.0 4.7908169987498201E+00 9.1308210224270425E+00 1.7155212026393162E+01 +139 2 0.0 1.1859705018098484E+01 3.4219560007981280E+00 7.2615900059907346E-01 +140 1 0.0 1.1363547038523551E+01 4.2779699977063261E+00 8.7130900156433488E-01 +141 1 0.0 1.2258711036437653E+01 3.4193290010896340E+00 1.9540115024650518E+01 +142 2 0.0 1.1647207030675826E+01 1.6053350024350152E+01 4.3278390016663693E+00 +143 1 0.0 1.2102806011425658E+01 1.6415651025599239E+01 3.5147159975815097E+00 +144 1 0.0 1.0672354025245662E+01 1.5935197025286120E+01 4.1388929984320528E+00 +145 2 0.0 8.7083229756772731E+00 7.4727370039998000E+00 2.7665670010360772E+00 +146 1 0.0 8.1904710060111618E+00 8.1230700224563233E+00 3.3223510015694271E+00 +147 1 0.0 9.5973979960404563E+00 7.3043800159273538E+00 3.1922440004900166E+00 +148 2 0.0 2.1444249987672079E+00 1.0901071029523735E+01 1.8649127023386420E+01 +149 1 0.0 1.9015629977427595E+00 1.0846573026764251E+01 1.7680598024272609E+01 +150 1 0.0 1.5387400002197822E+00 1.0307072999588673E+01 1.9178572022126826E+01 +151 2 0.0 6.2830700141757612E-01 1.4301301035593108E+01 9.6880349920723727E+00 +152 1 0.0 1.4227199980646845E+00 1.3694468024134000E+01 9.7137419975250712E+00 +153 1 0.0 7.7666000089936416E-01 1.5015814025895764E+01 9.0043220044736856E+00 +154 2 0.0 1.3800530006619805E+01 8.6123880161858768E+00 1.7206034025588199E+01 +155 1 0.0 1.3183662049000585E+01 8.8537550016358644E+00 1.6456891022574105E+01 +156 1 0.0 1.4023013038791799E+01 9.4331490106384805E+00 1.7732203025816144E+01 +157 2 0.0 1.0460828030519789E+01 1.9163330003984584E+00 2.9816099974505259E+00 +158 1 0.0 1.0192950007766330E+01 1.3487990009554256E+00 2.2030560025284949E+00 +159 1 0.0 9.7276609985609657E+00 2.5636920006083961E+00 3.1900759985087297E+00 +160 2 0.0 1.7070579985154981E+00 1.2919599976016166E-01 7.4896009820370733E+00 +161 1 0.0 2.4157229985680386E+00 7.7550300255867832E-01 7.7725870140964588E+00 +162 1 0.0 2.1044890002698065E+00 1.9176769025416952E+01 6.8771359904644056E+00 +163 2 0.0 9.2470270144956537E+00 1.9425462024282169E+01 1.5577428024654134E+01 +164 1 0.0 9.2551330038949242E+00 1.8428055026365882E+01 1.5505927023712905E+01 +165 1 0.0 9.3637819750004780E+00 1.9692007024511209E+01 1.6534153022324123E+01 +166 2 0.0 1.1109269028784636E+01 1.0431754029241841E+01 2.4948400025639943E+00 +167 1 0.0 1.1243549015495734E+01 1.0438144002789018E+01 3.4857629979640827E+00 +168 1 0.0 1.0158594024180603E+01 1.0660944012108970E+01 2.2858210007392454E+00 +169 2 0.0 5.1021130007415856E+00 1.2604790020396548E+01 1.7422359022583549E+01 +170 1 0.0 4.8861380015520091E+00 1.1672575045208690E+01 1.7131963022615611E+01 +171 1 0.0 6.0466999961889920E+00 1.2641897037536697E+01 1.7748516024543811E+01 +172 2 0.0 5.1331039993754590E+00 1.2275888022793820E+01 9.6138000023746084E+00 +173 1 0.0 4.9632329982667631E+00 1.2066236003316806E+01 8.6508940191124406E+00 +174 1 0.0 5.8479909909620744E+00 1.2971762031823664E+01 9.6823240058015685E+00 +175 2 0.0 1.2373122006496921E+01 1.4645173022502215E+01 6.5366699891572777E-01 +176 1 0.0 1.1837752048681411E+01 1.4124769000495668E+01 1.3189189992874930E+00 +177 1 0.0 1.3329524031441178E+01 1.4356247039777404E+01 6.9629400110500494E-01 +178 2 0.0 1.8032312025822243E+01 7.8994020037610824E+00 8.6164150018257093E+00 +179 1 0.0 1.7035066024250728E+01 7.9310599773486929E+00 8.5493399914313759E+00 +180 1 0.0 1.8294780026550519E+01 7.4801450086609087E+00 9.4855150113421765E+00 +181 2 0.0 4.1160860005015429E+00 1.4810147023014171E+01 8.4595669830279654E+00 +182 1 0.0 4.8112569976097435E+00 1.4563853022036168E+01 7.7842319819137753E+00 +183 1 0.0 3.9918720014856115E+00 1.5802395025226907E+01 8.4633860020248104E+00 +184 2 0.0 1.5299423026532219E+01 8.0267729999187960E+00 2.0243739998090375E+00 +185 1 0.0 1.6141287025969419E+01 7.5845880263946794E+00 2.3337899992235318E+00 +186 1 0.0 1.4726963022289642E+01 8.2439229841823760E+00 2.8150290021749971E+00 +187 2 0.0 1.5317696023555779E+01 5.3297539919589774E+00 2.3813299990365674E-01 +188 1 0.0 1.4921341024278606E+01 5.4992339999035442E+00 1.1404510011229705E+00 +189 1 0.0 1.4607204023315182E+01 4.9939580006849544E+00 1.9350615024738151E+01 +190 2 0.0 1.4371986039986885E+01 2.4700830024950582E+00 1.1326933002870945E+01 +191 1 0.0 1.5125591022889836E+01 2.1995919979373637E+00 1.1926026003888262E+01 +192 1 0.0 1.4709448023991468E+01 2.5692080009531422E+00 1.0390827040585869E+01 +193 2 0.0 6.6184299845969727E+00 7.5383420130263223E+00 1.2015877013012219E+01 +194 1 0.0 6.7010579894119564E+00 6.9647859928245781E+00 1.1200888018962576E+01 +195 1 0.0 5.9077980169846969E+00 8.2263259898757326E+00 1.1868633031373616E+01 +196 2 0.0 3.9368959982453600E+00 4.1456929996475518E+00 2.6518340001865059E+00 +197 1 0.0 4.2745479992020146E+00 3.4790829982641815E+00 3.3163799987853988E+00 +198 1 0.0 3.2909060006411952E+00 4.7643220008075451E+00 3.0990429980045198E+00 +199 2 0.0 9.3949719971825107E+00 1.9088735025615350E+01 7.2933980013169872E+00 +200 1 0.0 1.0148738045752449E+01 1.9501966024777619E+01 7.8044199865869581E+00 +201 1 0.0 9.0203550155402716E+00 1.8321549027159644E+01 7.8140590023595822E+00 +202 2 0.0 1.1135070016109587E+01 1.2960260047688111E+01 1.0378663002844624E+01 +203 1 0.0 1.1045275999370993E+01 1.3854999010468255E+01 1.0816132002003291E+01 +204 1 0.0 1.0554551029279178E+01 1.2297916029539074E+01 1.0852263004699877E+01 +205 2 0.0 8.7600199905538390E-01 1.2437729992744695E+00 1.5308917026582595E+01 +206 1 0.0 5.0294600021842917E-01 9.7530500214290106E-01 1.4420798033639810E+01 +207 1 0.0 1.6712809994961617E+00 1.8342739986688086E+00 1.5171659026336984E+01 +208 2 0.0 1.2282340015909842E+01 1.5197237023677996E+01 8.8860240161462620E+00 +209 1 0.0 1.1521709004330280E+01 1.5040034022225171E+01 9.5158879839141104E+00 +210 1 0.0 1.3004056023498308E+01 1.5706000025529203E+01 9.3553710207758840E+00 +211 2 0.0 1.1614428048089488E+01 4.1015570010219635E+00 4.4828340006327085E+00 +212 1 0.0 1.1404471010869434E+01 3.8873640007906234E+00 3.5288750016485984E+00 +213 1 0.0 1.2108966004557971E+01 4.9695129982064463E+00 4.5285090000423374E+00 +214 2 0.0 9.0872910110819003E+00 1.2228737010563291E+01 5.3266079805360453E+00 +215 1 0.0 9.6617459975256370E+00 1.2254448037762776E+01 6.1447409751352300E+00 +216 1 0.0 8.8193880111641967E+00 1.3159571044907551E+01 5.0780580018658243E+00 +217 2 0.0 5.8680889825920710E+00 1.5484345023394386E+01 1.2640303049948912E+01 +218 1 0.0 5.2974810086195152E+00 1.5401518026781877E+01 1.3457337049321245E+01 +219 1 0.0 5.4252869884427106E+00 1.6096479025206609E+01 1.1985155048071208E+01 +220 2 0.0 9.4219489750181644E+00 1.5232352022009358E+01 7.2970520228601874E+00 +221 1 0.0 8.8384399782059262E+00 1.4552186024571656E+01 7.7407760024601178E+00 +222 1 0.0 8.8640479746028937E+00 1.5816327022855043E+01 6.7073749894220658E+00 +223 2 0.0 6.6987640062126150E+00 9.0668939814113152E+00 7.1819879952077690E+00 +224 1 0.0 5.8202109867123486E+00 8.8715179988328519E+00 6.7461290177063056E+00 +225 1 0.0 7.1803129905893419E+00 9.7711810084568675E+00 6.6603650029176329E+00 +226 2 0.0 1.6018323022896812E+01 1.3801182005858539E+01 3.8813189978657419E+00 +227 1 0.0 1.6030283025781735E+01 1.4413422044199823E+01 3.0907370007874828E+00 +228 1 0.0 1.5393875025105967E+01 1.3040431029805781E+01 3.7043389983858934E+00 +229 2 0.0 7.2732759850417201E+00 9.6949079985755695E+00 3.5943309996649480E+00 +230 1 0.0 6.6770320211978591E+00 1.0491585026992013E+01 3.6936789986905136E+00 +231 1 0.0 6.9578439816133759E+00 9.1360619935011549E+00 2.8273940002529874E+00 +232 2 0.0 1.1971245043047858E+01 1.2291059004187572E+01 5.6365209831848713E+00 +233 1 0.0 1.1451186033997784E+01 1.1537320049490720E+01 5.2347549987800015E+00 +234 1 0.0 1.2466037004576474E+01 1.2776189036570434E+01 4.9155300012899312E+00 +235 2 0.0 1.5715860025704144E+01 6.5272659809829987E+00 4.8488729985562280E+00 +236 1 0.0 1.6648175025967976E+01 6.1723179870077312E+00 4.7795900015507264E+00 +237 1 0.0 1.5181193026892560E+01 5.9428059998091589E+00 5.4592320130082292E+00 +238 2 0.0 1.3503039015601425E+01 3.5722880013293739E+00 1.4544548023620367E+01 +239 1 0.0 1.2913869039764599E+01 3.4758840003273517E+00 1.5346785027007591E+01 +240 1 0.0 1.3537280008979724E+01 2.7038909984427772E+00 1.4049861003223990E+01 +241 2 0.0 1.5471485022371915E+01 1.4930143024585050E+01 9.7958219864228155E+00 +242 1 0.0 1.5717728026542323E+01 1.5144283022427175E+01 8.8505669735425698E+00 +243 1 0.0 1.6007873021884901E+01 1.4147147005046698E+01 1.0110834034818403E+01 +244 2 0.0 1.9707345024498039E+01 1.2959236036871724E+01 1.5136224023964031E+01 +245 1 0.0 8.1348099775825888E-01 1.2415333043649595E+01 1.5195709024488123E+01 +246 1 0.0 1.9148599022856253E+01 1.2801216049310062E+01 1.5950369022700112E+01 +247 2 0.0 3.1988469996142923E+00 9.6629699844091610E-01 1.7093885023507148E+01 +248 1 0.0 2.4579739991835075E+00 1.1581009978188304E+00 1.6450210022729280E+01 +249 1 0.0 3.9098620015654788E+00 1.6633169989255072E+00 1.7001033023974276E+01 +250 2 0.0 7.4056830019406501E+00 1.8572273024556019E+01 1.0388734038890361E+01 +251 1 0.0 6.4572169946762559E+00 1.8840035025206486E+01 1.0558191027626350E+01 +252 1 0.0 8.0108179895727591E+00 1.9086148026412054E+01 1.0996800033245536E+01 +253 2 0.0 1.4867259023598132E+01 1.0184394006068857E+01 6.9271629749883088E+00 +254 1 0.0 1.5288885023350511E+01 9.7838309896287861E+00 6.1136420243508001E+00 +255 1 0.0 1.5500724026395281E+01 1.0117645021752752E+01 7.6980500229657407E+00 +256 2 0.0 3.5543900004429259E+00 1.6970340026193664E+01 1.2205158038337309E+01 +257 1 0.0 4.1977609994979899E+00 1.7510163026094975E+01 1.2747988018933532E+01 +258 1 0.0 3.0623519988186936E+00 1.7572013025399801E+01 1.1575961045523197E+01 +259 2 0.0 5.7907959836411695E+00 4.3427760020655626E+00 1.7073496026746589E+01 +260 1 0.0 6.0817520065572124E+00 3.7648739976190901E+00 1.7835975025682302E+01 +261 1 0.0 6.3334429747586531E+00 4.1230859989512663E+00 1.6262773026514818E+01 +262 2 0.0 9.0775850014746648E+00 1.4623525023202243E+01 1.6863323027015927E+01 +263 1 0.0 8.7904110080685882E+00 1.5480288022823284E+01 1.7291680023275806E+01 +264 1 0.0 8.4330459971929734E+00 1.3897940047580212E+01 1.7104353027127701E+01 +265 2 0.0 8.4305819893565062E+00 9.3342999780946889E-01 3.4990499973679567E-01 +266 1 0.0 8.2442800200450286E+00 7.9487600024578553E-01 1.9108131026635714E+01 +267 1 0.0 7.6007869874338860E+00 1.2555299991986224E+00 8.0563599855827739E-01 +268 2 0.0 1.2629350034249578E+01 1.0796067031031111E+01 1.2877648024024829E+01 +269 1 0.0 1.2069377040473981E+01 1.0256835032111697E+01 1.3506663032796899E+01 +270 1 0.0 1.3410164023318842E+01 1.1179099041562456E+01 1.3371222031290101E+01 +271 2 0.0 7.4628200114394900E+00 1.5370112026213917E+01 1.9595565024616779E+01 +272 1 0.0 6.9523870004027080E+00 1.6058814022450608E+01 1.9080640021934929E+01 +273 1 0.0 7.1586259856373182E+00 1.5372924026274545E+01 8.1727100196875679E-01 +274 2 0.0 1.2157094036668763E+01 7.4734110170104104E+00 2.6994319978216055E+00 +275 1 0.0 1.1277637023743020E+01 7.6440380165546493E+00 2.2550880024534314E+00 +276 1 0.0 1.2325944006228752E+01 8.1799449834014606E+00 3.3866719991416523E+00 +277 2 0.0 9.1101240021968977E+00 5.5438129992293241E+00 9.6110529905669733E+00 +278 1 0.0 9.7637550117706660E+00 4.8693669999502909E+00 9.2677049843462900E+00 +279 1 0.0 9.1164340170678511E+00 6.3472299989987206E+00 9.0156679871681362E+00 +280 2 0.0 3.8718589974510196E+00 3.0273590022927794E+00 9.7190759979524586E+00 +281 1 0.0 3.9593690006888815E+00 3.7998890026251111E+00 9.0901569819260324E+00 +282 1 0.0 3.6855630025502291E+00 2.1937199989172949E+00 9.1991339899832045E+00 +283 2 0.0 7.7502449935956133E+00 1.3056141031104231E+01 1.5110534026266814E+01 +284 1 0.0 8.4087250126850765E+00 1.3107886042353618E+01 1.4359717013487447E+01 +285 1 0.0 7.6158210177660512E+00 1.3967580032822417E+01 1.5499391023715011E+01 +286 2 0.0 4.0227399981691150E+00 1.2974997050853080E+01 4.4757699981996035E-01 +287 1 0.0 4.7454579975103162E+00 1.3632798029748454E+01 2.3549999985479378E-01 +288 1 0.0 3.2713310001382436E+00 1.3084044016137238E+01 1.9527714024530319E+01 +289 2 0.0 1.3377420019345991E+00 9.5153780158381682E+00 1.1854643014756325E+01 +290 1 0.0 2.1058289986727754E+00 8.8891880195942861E+00 1.1720748004464491E+01 +291 1 0.0 1.5370230000980809E+00 1.0387654041125298E+01 1.1407989033870020E+01 +292 2 0.0 1.1364436003316300E+01 1.8785676026716160E+01 1.0683626028966351E+01 +293 1 0.0 1.0796608008891479E+01 1.9545548024608447E+01 1.1000117021824570E+01 +294 1 0.0 1.2286407007346648E+01 1.8879502024527437E+01 1.1059347033018923E+01 +295 2 0.0 6.7963489931581904E+00 1.7297273024196173E+01 7.2730500263736424E+00 +296 1 0.0 6.2259199869175870E+00 1.7857209023193121E+01 6.6721489855876532E+00 +297 1 0.0 6.2165059772940658E+00 1.6672620023154714E+01 7.7961099993737681E+00 +298 2 0.0 6.0298550156135091E+00 1.2572863013116079E+01 2.3073960000432927E+00 +299 1 0.0 6.0547120037160127E+00 1.1597733036334928E+01 2.0871629976116925E+00 +300 1 0.0 6.3925330185813269E+00 1.3097823049801454E+01 1.5374079976844355E+00 +301 2 0.0 1.6929675022590132E+01 7.6223469898558402E+00 1.8436420026841681E+01 +302 1 0.0 1.6970136023087971E+01 8.4802770210174447E+00 1.8948591025168259E+01 +303 1 0.0 1.7403315024950583E+01 7.7331019804162384E+00 1.7562693024107396E+01 +304 2 0.0 2.6607950023688218E+00 1.5747436024450369E+01 1.6738596022446877E+01 +305 1 0.0 3.0004529977043459E+00 1.5280154022750148E+01 1.5922336024118723E+01 +306 1 0.0 3.1023900015148267E+00 1.6641028022089699E+01 1.6819140026870670E+01 +307 2 0.0 1.0092901012984289E+01 8.5813550008816364E+00 7.2807439983982851E+00 +308 1 0.0 9.2440059947293971E+00 8.0823830156644600E+00 7.4553289788743511E+00 +309 1 0.0 1.0846658012623957E+01 7.9319220070215248E+00 7.1803099742792540E+00 +310 2 0.0 3.1807589976510906E+00 1.5676499988972370E-01 3.8447180011395563E+00 +311 1 0.0 2.4971449979410476E+00 4.6958600010741192E-01 3.1853140016014492E+00 +312 1 0.0 3.2879659979055775E+00 1.8896334024385993E+01 3.7687640004467000E+00 +313 2 0.0 4.4331189978239163E+00 1.0864239025778900E+01 6.0745259859381466E+00 +314 1 0.0 4.6003410013275552E+00 1.0128302015721589E+01 6.7305999950132032E+00 +315 1 0.0 4.4232390000422601E+00 1.0488714028964399E+01 5.1477660022546523E+00 +316 2 0.0 6.1106230154579357E+00 1.9666160008558888E+00 5.0818759995506584E+00 +317 1 0.0 6.9477080155241424E+00 2.0959309982824830E+00 5.6134459993323746E+00 +318 1 0.0 5.3540979956754500E+00 1.7499050008374841E+00 5.6988900206629989E+00 +319 2 0.0 1.5801352022240502E+01 1.7374462023950269E+01 1.4700152026177243E+01 +320 1 0.0 1.5273629024346421E+01 1.6896832025436865E+01 1.3997744033314667E+01 +321 1 0.0 1.5201388021996667E+01 1.7997924027015390E+01 1.5201489026050474E+01 +322 2 0.0 1.7640031024288113E+01 1.2458144009003675E+01 9.8788900020867620E-01 +323 1 0.0 1.8287995022217114E+01 1.1697059016296841E+01 1.0177419979636533E+00 +324 1 0.0 1.8077217024767389E+01 1.3251694023458976E+01 5.6463400250438656E-01 +325 2 0.0 1.7270920025666062E+01 1.7669130023897399E+01 6.1256790066442584E+00 +326 1 0.0 1.7777649023788747E+01 1.6892650022625546E+01 5.7511049941913566E+00 +327 1 0.0 1.7897745023976739E+01 1.8265652022738433E+01 6.6269289939090790E+00 +328 2 0.0 1.2942778043588898E+01 5.3233849738292616E+00 1.6559688024016939E+01 +329 1 0.0 1.3827841001109533E+01 5.7122679909208056E+00 1.6815487026639484E+01 +330 1 0.0 1.2264637027408314E+01 5.5497479862125338E+00 1.7258891023364907E+01 +331 2 0.0 1.9554663024766953E+01 1.8472846024664975E+01 1.5312077024159150E+01 +332 1 0.0 4.6243000021659014E-01 1.8255381026500878E+01 1.6050192027063446E+01 +333 1 0.0 2.3169599996548240E-01 1.9158914025470477E+01 1.4709664023544482E+01 +334 2 0.0 6.8739229852068640E+00 4.7925930021302809E+00 3.5112609995864688E+00 +335 1 0.0 6.1767169842252176E+00 5.4651290050678600E+00 3.7594540006035309E+00 +336 1 0.0 7.7619609769943274E+00 5.0873940001852516E+00 3.8640790023793441E+00 +337 2 0.0 1.9587479983226486E+00 7.1924440076727709E+00 1.6582163026750308E+01 +338 1 0.0 1.0057090003745754E+00 6.9128890018808757E+00 1.6698631025038445E+01 +339 1 0.0 2.0140950024120872E+00 8.1908320107028789E+00 1.6569616023463187E+01 +340 2 0.0 1.6918486025606388E+01 6.6361000053584074E-01 1.9665770024535696E+01 +341 1 0.0 1.6566626024064899E+01 4.6604100018190742E-01 8.4983500102232368E-01 +342 1 0.0 1.7901484026087868E+01 8.3977299803153782E-01 1.9717541024524483E+01 +343 2 0.0 1.2850949975495836E+00 1.8517619025647207E+01 1.0803901023345155E+01 +344 1 0.0 1.9180439996506145E+00 1.9290689024332892E+01 1.0762205034369623E+01 +345 1 0.0 5.4865999998833270E-01 1.8653675026322315E+01 1.0141215050883909E+01 +346 2 0.0 9.2842519852356027E+00 1.0786888029005938E+01 1.6497337026189850E+01 +347 1 0.0 8.5064200155723206E+00 1.1394940000165088E+01 1.6338436022077115E+01 +348 1 0.0 9.0270279930586135E+00 1.0082584015371987E+01 1.7158994024152495E+01 +349 2 0.0 1.0260620025014029E+00 6.6872900155514001E+00 5.7484189965158752E+00 +350 1 0.0 5.1248000024482702E-02 6.4752809878695032E+00 5.8176299777950549E+00 +351 1 0.0 1.5396119995912247E+00 6.1034349897624480E+00 6.3772110100122346E+00 +352 2 0.0 4.3171420019005629E+00 6.8354620152607533E+00 3.3241239992233442E+00 +353 1 0.0 4.4553919977414411E+00 6.9441950197070375E+00 4.3085339979587953E+00 +354 1 0.0 5.1072469986429763E+00 6.3693329901544349E+00 2.9260570005490907E+00 +355 2 0.0 1.4861352024797483E+01 4.2497899989881538E-01 1.3074201002550691E+01 +356 1 0.0 1.4048150014555382E+01 3.4954499995259841E-01 1.3651273034879630E+01 +357 1 0.0 1.4709211026686820E+01 1.1218260007120118E+00 1.2373303038019985E+01 +358 2 0.0 1.2124578002237383E+01 2.2952110015928122E+00 6.6802920173915270E+00 +359 1 0.0 1.2347357003222154E+01 1.8885409997014146E+00 5.7942960146166627E+00 +360 1 0.0 1.1291380020439332E+01 2.8417450003949063E+00 6.5961329970765803E+00 +361 2 0.0 6.5684630087685258E+00 1.8198465022571447E+01 1.0847799977040143E-01 +362 1 0.0 5.9803210125771518E+00 1.8796394024233607E+01 6.5306100105173914E-01 +363 1 0.0 6.1496610002323191E+00 1.8044094024077733E+01 1.8944518022278366E+01 +364 2 0.0 1.8618458023792218E+01 1.7961052022765362E+01 1.8314138022063766E+01 +365 1 0.0 1.8568606022295892E+01 1.8225225021876248E+01 1.7350952024681661E+01 +366 1 0.0 1.9576533024489486E+01 1.7903439023659146E+01 1.8594802024531752E+01 +367 2 0.0 1.8384955024420456E+01 1.3427776046258211E+01 7.8325180263390592E+00 +368 1 0.0 1.7509077022168597E+01 1.3122837044781750E+01 8.2064830087425680E+00 +369 1 0.0 1.8844342024966252E+01 1.4016732022831878E+01 8.4974189758424021E+00 +370 2 0.0 1.0272814014185284E+01 3.1130719991067695E+00 1.5147246023204278E+01 +371 1 0.0 9.8330509789095508E+00 3.6424330015488477E+00 1.5872797025649515E+01 +372 1 0.0 1.0917444036946856E+01 2.4643929981005765E+00 1.5551804025938377E+01 +373 2 0.0 1.4261423034917772E+01 7.0554550040776149E+00 9.6651809926221919E+00 +374 1 0.0 1.5204297025531403E+01 7.2958109964705464E+00 9.8959160141853122E+00 +375 1 0.0 1.4221244038246175E+01 6.0968369966545666E+00 9.3833360253777389E+00 +376 2 0.0 1.4095307006488365E+01 1.6314575024857803E+01 3.0095280005327130E+00 +377 1 0.0 1.3186877012213801E+01 1.6155180023237282E+01 2.6230720017907561E+00 +378 1 0.0 1.4223615016729372E+01 1.5730753025018442E+01 3.8112070024287705E+00 +379 2 0.0 9.0257000228535986E-02 5.8623920195172943E+00 1.0316916013175220E+01 +380 1 0.0 2.9251500013970705E-01 6.5160510225654011E+00 9.5876100168836071E+00 +381 1 0.0 1.9147151024676774E+01 5.1988269990441855E+00 9.9922650019247268E+00 +382 2 0.0 1.0839494011573739E+01 1.8848553026688609E+01 3.2318340017613369E+00 +383 1 0.0 1.1388940030220660E+01 1.9607754024705308E+01 3.5807220012214036E+00 +384 1 0.0 9.9272290171506281E+00 1.8882147026844567E+01 3.6400540007391702E+00 +385 2 0.0 1.7394432023488815E+01 6.0276340059512341E+00 1.2545014004158350E+01 +386 1 0.0 1.8127212025820803E+01 6.6813020050118865E+00 1.2734091031669518E+01 +387 1 0.0 1.6772549027004704E+01 6.4121959736281209E+00 1.1862831026622930E+01 +388 2 0.0 2.2532190014703279E+00 1.4460835025607473E+01 5.2731860014207879E+00 +389 1 0.0 1.5984649984832975E+00 1.4405378021451680E+01 4.5193810001165264E+00 +390 1 0.0 2.0783019993382608E+00 1.5288535025544734E+01 5.8063999907447332E+00 +391 2 0.0 7.4986600195890563E-01 3.7611479973919741E+00 4.0254109989625046E+00 +392 1 0.0 4.4131000017676204E-02 4.3887400010241322E+00 4.3541449986768157E+00 +393 1 0.0 1.5896679989014755E+00 4.2714550007518417E+00 3.8401560014664997E+00 +394 2 0.0 5.8719000110130662E-02 1.4413224026088360E+01 1.2469583021051399E+01 +395 1 0.0 4.6546999998178774E-02 1.4870291023791467E+01 1.3358932049373204E+01 +396 1 0.0 1.8954891022714655E+01 1.4639007023208588E+01 1.1967337016444525E+01 +397 2 0.0 1.8950624023460087E+01 7.9157599825514791E-01 4.3518839990928857E+00 +398 1 0.0 3.6012999989137894E-02 2.7267199995616215E-01 4.6056790023346394E+00 +399 1 0.0 1.9089462025139859E+01 1.7580230025593899E+00 4.5679940019719245E+00 +400 2 0.0 1.4662011023230319E+01 3.9612000014566350E-02 6.1243009762753076E+00 +401 1 0.0 1.5559573024707658E+01 1.9362237024677082E+01 6.2907159898275822E+00 +402 1 0.0 1.4752460023767101E+01 7.8619400145493934E-01 5.4651849920165327E+00 +403 2 0.0 1.0413447037874397E+01 1.3191828999614287E+01 1.8870618022920745E+01 +404 1 0.0 1.0853749040137103E+01 1.2920038028909458E+01 1.8014894025706415E+01 +405 1 0.0 1.0146821048396522E+01 1.2375100017984998E+01 1.9382345024635626E+01 +406 2 0.0 1.4668440002429541E+00 1.0027547045625532E+01 4.4102790004026771E+00 +407 1 0.0 7.3134200030998275E-01 9.3669140161451026E+00 4.2597470026372068E+00 +408 1 0.0 2.3471049973935139E+00 9.5978839923888479E+00 4.2088619996037124E+00 +409 2 0.0 1.7164274022045742E+01 1.9602020024517707E+01 1.0196435010109104E+01 +410 1 0.0 1.7835133025366819E+01 1.8871128022747317E+01 1.0070954023269673E+01 +411 1 0.0 1.6547619026502357E+01 1.9627136024755092E+01 9.4095580260898650E+00 +412 2 0.0 1.0637590046032091E+01 1.3739363048088766E+01 2.9274580025006678E+00 +413 1 0.0 1.0241767028602739E+01 1.3107254998532346E+01 2.2613029982648079E+00 +414 1 0.0 9.9053850053208112E+00 1.4248947047212045E+01 3.3793430006377903E+00 +415 2 0.0 3.4762980021165104E+00 1.4966763024064795E+01 1.4133686006884862E+01 +416 1 0.0 3.1138709984822834E+00 1.5697313026013735E+01 1.3554944050038701E+01 +417 1 0.0 3.8178110016979705E+00 1.4223852035201110E+01 1.3557967027760629E+01 +418 2 0.0 1.9534564024525196E+01 5.0268320023308730E+00 4.2889200023873425E-01 +419 1 0.0 4.6196299974245664E-01 4.4582809983776919E+00 9.2224000068080136E-01 +420 1 0.0 1.8960532025299617E+01 5.5173590072289445E+00 1.0845359993848946E+00 +421 2 0.0 1.0066089032602280E+01 1.6505853022090356E+01 1.6810899975717373E+00 +422 1 0.0 9.1634289749395581E+00 1.6679117022792333E+01 1.2870540009923284E+00 +423 1 0.0 1.0752113042906426E+01 1.7045088026736316E+01 1.1926260006049907E+00 +424 2 0.0 5.8781429791316908E+00 1.6516928023719821E+01 1.6222238025876127E+01 +425 1 0.0 6.8712949853534466E+00 1.6629034024860896E+01 1.6255135025563533E+01 +426 1 0.0 5.6444359925295515E+00 1.5810069026103697E+01 1.5554606024549761E+01 +427 2 0.0 6.9365399951249476E+00 6.2290519751444906E+00 1.5081988022132306E+01 +428 1 0.0 6.9602950246082340E+00 6.3569979752570829E+00 1.4090491017630487E+01 +429 1 0.0 5.9905659891713592E+00 6.0980639998481792E+00 1.5378593022333847E+01 +430 2 0.0 1.0855539034962961E+01 8.4331699834129541E+00 1.2108378035761481E+01 +431 1 0.0 1.0554022010823726E+01 8.1801550138355577E+00 1.1189101019982468E+01 +432 1 0.0 1.1566648002911082E+01 9.1333880081483105E+00 1.2044998005226299E+01 +433 2 0.0 1.0770471046956780E+01 7.9393819768845182E+00 1.5009836022097266E+01 +434 1 0.0 1.0118786033649968E+01 8.0288549947283663E+00 1.5763030024812917E+01 +435 1 0.0 1.0732611010648769E+01 7.0090560055782483E+00 1.4645061022146011E+01 +436 2 0.0 1.1318247035251034E+01 1.8802806022136203E+01 1.9495167024765397E+01 +437 1 0.0 1.1749919003924781E+01 1.8160204023400699E+01 3.9729299974678317E-01 +438 1 0.0 1.1568810009314596E+01 6.7460000043028457E-03 1.5845000013644306E-02 +439 2 0.0 1.4284279045241343E+01 4.4761180010073041E+00 6.4904510167442817E+00 +440 1 0.0 1.3664994017804061E+01 5.1318529979954350E+00 6.0585980165474682E+00 +441 1 0.0 1.4847145024357573E+01 4.0378629990653643E+00 5.7896559771806517E+00 +442 2 0.0 1.5204069024239301E+01 1.4439954026337208E+01 1.2855359979599261E+00 +443 1 0.0 1.5641539023542894E+01 1.5331274022798443E+01 1.1665069989447521E+00 +444 1 0.0 1.5533666022020736E+01 1.3810285018036559E+01 5.8205699805306721E-01 +445 2 0.0 3.0002680026439861E+00 5.8822260046379133E+00 1.9077736024416584E+01 +446 1 0.0 3.3203179979858297E+00 4.9770290026440600E+00 1.8798119025514701E+01 +447 1 0.0 3.2219410020956656E+00 6.5487030026216724E+00 1.8365929024104357E+01 +448 2 0.0 4.7249129993086587E+00 3.0253599983448354E-01 1.0274029005056263E+01 +449 1 0.0 3.8632610002502692E+00 1.9587578024417102E+01 1.0031609009878849E+01 +450 1 0.0 5.1246229979637610E+00 1.9576493024513464E+01 1.1068658011839924E+01 +451 2 0.0 1.2146001000680029E+01 1.3343345028858035E+01 1.5505162023973044E+01 +452 1 0.0 1.2373538998137310E+01 1.4273599032063935E+01 1.5793005024373340E+01 +453 1 0.0 1.1281795033659703E+01 1.3352084020034248E+01 1.5002099022673791E+01 +454 2 0.0 9.7400050094708632E+00 3.7479200012468601E+00 1.7907339022644223E+01 +455 1 0.0 1.0195758033706122E+01 3.4660589999329869E+00 1.7063014026388871E+01 +456 1 0.0 1.0211134018350492E+01 4.5420799982705304E+00 1.8291253023412704E+01 +457 2 0.0 4.3844579995956963E+00 1.7472578024349371E+01 5.4713339782629058E+00 +458 1 0.0 4.4828989994692421E+00 1.8202298022430142E+01 6.1479580021395570E+00 +459 1 0.0 3.9611980011667858E+00 1.7840574025425788E+01 4.6434280013889637E+00 +460 2 0.0 6.0024969772699324E+00 6.1388300127972917E-01 1.4929386026004584E+01 +461 1 0.0 6.4540390209499243E+00 1.1364519983739310E+00 1.4206177040173914E+01 +462 1 0.0 5.1925409982349588E+00 1.1096260000876672E+00 1.5242773024110239E+01 +463 2 0.0 5.9781810199455157E+00 4.8583289983912525E+00 1.2841978040512393E+01 +464 1 0.0 6.1289130202369817E+00 4.6492459978748943E+00 1.3808189000030959E+01 +465 1 0.0 5.1096899981442645E+00 5.3428659977517361E+00 1.2737348011553095E+01 +466 2 0.0 9.6693629742664271E+00 8.7969499979177090E+00 1.9261159024704153E+01 +467 1 0.0 9.2224759966551701E+00 9.0321549793619926E+00 3.9337599988552158E-01 +468 1 0.0 1.0434899035228076E+01 8.1787940229727241E+00 1.9439778024643509E+01 +469 2 0.0 1.5627534025918827E+01 1.4299702020821840E+01 7.0237189768517343E+00 +470 1 0.0 1.4803666025695343E+01 1.4737087023682186E+01 6.6632539929703416E+00 +471 1 0.0 1.6327612025073012E+01 1.4268403041052554E+01 6.3103389919951267E+00 +472 2 0.0 3.7016860002011400E+00 3.3713200021001475E+00 1.3748314027654748E+01 +473 1 0.0 3.6324499994235353E+00 4.0271750006038758E+00 1.2996609018476924E+01 +474 1 0.0 3.2269209988458072E+00 2.5272540010460078E+00 1.3499013035398288E+01 +475 2 0.0 1.9939000020162075E-02 1.0259853035567865E+01 1.4110344000212898E+01 +476 1 0.0 1.9603257024397966E+01 1.1081508021996701E+01 1.3559797028383455E+01 +477 1 0.0 1.9173614023273249E+01 9.5195269768245865E+00 1.3765679030673137E+01 +478 2 0.0 1.5830008026441366E+01 4.2853499983095542E+00 1.7042068022990300E+01 +479 1 0.0 1.5010533022565820E+01 4.0560540000804499E+00 1.7567315021892366E+01 +480 1 0.0 1.6582833023305906E+01 4.4851340005769114E+00 1.7669236023384055E+01 +481 2 0.0 9.9454170494815735E+00 1.1896664024373386E+01 1.3692787039813117E+01 +482 1 0.0 9.5608849803169758E+00 1.1659114047046849E+01 1.2800745028676676E+01 +483 1 0.0 9.2045970038140545E+00 1.2120857039777293E+01 1.4326025041463087E+01 +484 2 0.0 6.3699400093304359E-01 1.3012680024467087E+01 1.5470909986666401E+00 +485 1 0.0 2.0816899982069190E-01 1.2742001013830718E+01 6.8520799788137432E-01 +486 1 0.0 6.4133700061831522E-01 1.4010124028274751E+01 1.6184039988209660E+00 +487 2 0.0 4.6364600022850464E+00 7.0927640081582943E+00 1.3826849005514267E+01 +488 1 0.0 4.7927819977703390E+00 7.4613559897741384E+00 1.2910495005882474E+01 +489 1 0.0 5.0213619980690991E+00 7.7165050251984324E+00 1.4507141026504199E+01 +490 2 0.0 1.1838256037054895E+01 1.7590946022821495E+01 6.9233760241303042E+00 +491 1 0.0 1.0981742031185822E+01 1.8101434025953797E+01 6.9994529738558109E+00 +492 1 0.0 1.2591078033484665E+01 1.8149143023800175E+01 7.2721949818399629E+00 +493 2 0.0 1.2810490038644186E+01 1.4714927024265789E+01 1.2996352050024420E+01 +494 1 0.0 1.2405938031487864E+01 1.4243574998943361E+01 1.2212666004573126E+01 +495 1 0.0 1.2092146001146730E+01 1.5183207022430823E+01 1.3510839034738675E+01 +496 2 0.0 5.3742100105014750E+00 1.6825440019125293E+00 1.8983489023801681E+01 +497 1 0.0 6.0117349825538691E+00 1.8053090026040624E+00 1.8222904024180409E+01 +498 1 0.0 4.9600700002554357E+00 7.7402700032132399E-01 1.8927947023202645E+01 +499 2 0.0 1.8863269026810169E+01 8.7108800128670154E+00 3.3433370001814269E+00 +500 1 0.0 6.4040999856780939E-02 8.3573959876393786E+00 3.2594589994231145E+00 +501 1 0.0 1.8418336025458174E+01 8.6935799928098447E+00 2.4479400002506013E+00 +502 2 0.0 5.9429479780542298E+00 1.0435765033729972E+01 1.3324202043336427E+01 +503 1 0.0 6.7218240143501067E+00 1.1062914004911304E+01 1.3318200009600885E+01 +504 1 0.0 6.1537389985550606E+00 9.6479979736458450E+00 1.3903047030985102E+01 +505 2 0.0 8.1624659956123349E+00 1.0441193016029608E+01 1.1280225017799468E+01 +506 1 0.0 8.0943240052122754E+00 1.1378144021399120E+01 1.0937473023868847E+01 +507 1 0.0 8.8027040062955741E+00 9.9241770405176677E+00 1.0712079040789989E+01 +508 2 0.0 6.0741969964675508E+00 5.5883509873214363E+00 9.9749100003555813E-01 +509 1 0.0 6.2149660186992790E+00 6.2581379887450757E+00 1.7265790017760823E+00 +510 1 0.0 5.1189590026290821E+00 5.6124370171487099E+00 7.0263299901167564E-01 +511 2 0.0 1.1546490002585628E+00 1.9071480022663312E+01 9.9564999781856220E-02 +512 1 0.0 1.5510419997510869E+00 1.9244192024331198E+01 1.8928776026925885E+01 +513 1 0.0 1.8875449982346777E+00 1.8977026023799716E+01 7.7331699796875442E-01 +514 2 0.0 6.4009630231854313E+00 5.2113569998675944E+00 9.4894010241736328E+00 +515 1 0.0 5.8020479844633703E+00 4.8182910009868927E+00 1.0187156046509219E+01 +516 1 0.0 7.3534139994192920E+00 5.0034409991411639E+00 9.7121280070387979E+00 +517 2 0.0 8.0739220012759301E+00 1.6635917022229794E+01 4.0381370017322116E+00 +518 1 0.0 7.6740070152455262E+00 1.6299767021986757E+01 3.1854530005788360E+00 +519 1 0.0 7.3625650079701321E+00 1.7068344026236566E+01 4.5921940006946169E+00 +520 2 0.0 1.7058693024600164E+01 3.6327349983927784E+00 1.5373660021811602E+00 +521 1 0.0 1.6590330024989957E+01 4.2295050014244051E+00 8.8582699944974808E-01 +522 1 0.0 1.6506410023436597E+01 2.8143889993835827E+00 1.6964009992548905E+00 +523 2 0.0 1.7329233025675602E+01 8.6747700185056154E-01 6.6313910161321115E+00 +524 1 0.0 1.6660415027097518E+01 1.3756159979373705E+00 6.0887330181286901E+00 +525 1 0.0 1.8077222025492013E+01 5.6508199863742714E-01 6.0405700074044075E+00 +526 2 0.0 1.5582328025685651E+01 1.0436060050023773E+01 1.9508056024698906E+01 +527 1 0.0 1.5082923025342204E+01 1.1263023001361335E+01 3.5469999983904550E-02 +528 1 0.0 1.6122910024457273E+01 1.0116383039945649E+01 5.5534500041285562E-01 +529 2 0.0 7.7417210071192590E+00 1.3731739033291101E+01 1.0147807011371613E+01 +530 1 0.0 8.4539280177752545E+00 1.3398774013080631E+01 1.0765784018584641E+01 +531 1 0.0 7.1464080247385153E+00 1.4368623012990701E+01 1.0637685033341040E+01 +532 2 0.0 1.5164408023261899E+01 1.8339671023466732E+01 1.8632919024000493E+01 +533 1 0.0 1.6106701024926419E+01 1.8602465023814375E+01 1.8840338026784362E+01 +534 1 0.0 1.5014855024499452E+01 1.8387084026041471E+01 1.7645303026313741E+01 +535 2 0.0 1.7677069983947462E+00 6.1767140208328497E+00 1.3785733047677097E+01 +536 1 0.0 1.8279639996731698E+00 7.0839150010404079E+00 1.4202092003794299E+01 +537 1 0.0 2.2563309973822889E+00 5.5155619743462108E+00 1.4355053004323889E+01 +538 2 0.0 1.1976580048911943E+01 6.4484000027794925E+00 1.9342243024306239E+01 +539 1 0.0 1.1568501022742485E+01 5.7561739826726699E+00 2.0656800010571352E-01 +540 1 0.0 1.2501113039589967E+01 5.9989330216876393E+00 1.8619163025420168E+01 +541 2 0.0 1.2514338024716766E+01 6.5995279863761640E+00 6.9277869807527059E+00 +542 1 0.0 1.2799935017123452E+01 5.6747700176589317E+00 7.1792970232665247E+00 +543 1 0.0 1.3154589000241614E+01 7.2629910026505398E+00 7.3149510185997881E+00 +544 2 0.0 1.6520101023180388E+01 1.3768679994623187E+00 3.0692660006802441E+00 +545 1 0.0 1.6083899022428760E+01 7.4574999812904108E-01 2.4278459986167582E+00 +546 1 0.0 1.6789825022416604E+01 2.2097469985307914E+00 2.5859839979877108E+00 +547 2 0.0 1.7831112024721218E+01 1.5050703023224868E+01 1.5699233023804434E+01 +548 1 0.0 1.8306108022511651E+01 1.5864127023305988E+01 1.5363493024770854E+01 +549 1 0.0 1.7517232023960929E+01 1.5210524023081872E+01 1.6635147027057084E+01 +550 2 0.0 1.8362703022254571E+01 1.1076648005595066E+01 1.0525474011691141E+01 +551 1 0.0 1.8081534025976403E+01 1.0213066044339142E+01 1.0944007039452210E+01 +552 1 0.0 1.9062747027064876E+01 1.1509829028914618E+01 1.1093182041642772E+01 +553 2 0.0 6.4099379744789662E+00 1.4634652027075996E+01 5.3454280092072404E+00 +554 1 0.0 5.7796329904254584E+00 1.5020320022744833E+01 6.0192050067838281E+00 +555 1 0.0 7.2171519794733303E+00 1.4273710000524579E+01 5.8124680128781883E+00 +556 2 0.0 1.4267277004870342E+01 1.6665573023185321E+01 1.1742528038769789E+01 +557 1 0.0 1.4565927026269888E+01 1.6203588027133833E+01 1.0907436025906664E+01 +558 1 0.0 1.4824379027077189E+01 1.7483059024562166E+01 1.1888651011409671E+01 +559 2 0.0 1.0601184029940191E+01 1.6166182024870817E+01 1.3807083019664953E+01 +560 1 0.0 1.0125425037991516E+01 1.6705254027061205E+01 1.3112061038858700E+01 +561 1 0.0 1.0161843013488332E+01 1.6304517022446714E+01 1.4694689022929936E+01 +562 2 0.0 1.8424855022992357E+01 3.4832769975228235E+00 1.7543248026569280E+01 +563 1 0.0 1.8413379026749521E+01 2.6251979976852229E+00 1.7029859026353410E+01 +564 1 0.0 1.7983979022211468E+01 4.2004919984032938E+00 1.7003591024266541E+01 +565 2 0.0 4.4937339980675111E+00 4.3291999978209750E-01 7.1629440187418894E+00 +566 1 0.0 4.3875740013791269E+00 1.4251769995949117E+00 7.2274170118837446E+00 +567 1 0.0 5.3635920168929143E+00 1.6323099979728450E-01 7.5759979986026895E+00 +568 2 0.0 1.8190755027060927E+01 1.6229086023464447E+01 1.0190592999561446E+01 +569 1 0.0 1.8964534023191661E+01 1.5595802025731505E+01 1.0175863034453350E+01 +570 1 0.0 1.8452518026161258E+01 1.7063986024377428E+01 1.0674764004089134E+01 +571 2 0.0 1.9516964024492005E+01 1.3134466031447371E+01 1.8470152025830103E+01 +572 1 0.0 4.1784900007178433E-01 1.2490000000702748E+01 1.8039442021945035E+01 +573 1 0.0 1.9089454023980466E+01 1.3702540040356478E+01 1.7766926025546681E+01 +574 2 0.0 1.2183301008748160E+01 1.1053718016297731E+01 1.9465605024732501E+01 +575 1 0.0 1.1839634014506126E+01 1.0400785044379845E+01 4.0966499989759786E-01 +576 1 0.0 1.1513474001527552E+01 1.1785255023700861E+01 1.9338388024434266E+01 +577 2 0.0 3.8574950007168574E+00 4.7944979977471167E+00 7.5463099930095856E+00 +578 1 0.0 3.4145810009195210E+00 5.4467899984792973E+00 8.1614060007457603E+00 +579 1 0.0 4.4424860006359967E+00 5.2877920014759923E+00 6.9025340093449969E+00 +580 2 0.0 1.9168292024584954E+01 1.4551254027088302E+01 4.7941689976929771E+00 +581 1 0.0 1.8887622026539187E+01 1.4457372026453040E+01 3.8389669984882366E+00 +582 1 0.0 1.8479630023561690E+01 1.4133142012714407E+01 5.3865600011138284E+00 +583 2 0.0 4.3609240021406777E+00 1.6454940025582527E+01 1.9605949024530524E+01 +584 1 0.0 3.4944830022620508E+00 1.6438083022100866E+01 3.7404400020265205E-01 +585 1 0.0 4.5415900013424420E+00 1.5549813023149827E+01 1.9221105024451827E+01 +586 2 0.0 9.7449529751245674E+00 1.1770392023442520E+01 8.0385220039753271E+00 +587 1 0.0 9.9132430222801258E+00 1.1677587041304635E+01 7.0571549858602873E+00 +588 1 0.0 1.0529557037197364E+01 1.1414568029516113E+01 8.5463170137094480E+00 +589 2 0.0 1.4190729987030426E+00 2.5361210001889853E+00 1.3178129977544015E+00 +590 1 0.0 7.3159299964357261E-01 2.6940039996466520E+00 6.0897999981344175E-01 +591 1 0.0 2.3315060015981168E+00 2.5655170005066035E+00 9.0964300073101056E-01 +592 2 0.0 3.7865520012667941E+00 1.9609101024651928E+01 1.3382306018348567E+01 +593 1 0.0 3.1541730023960226E+00 1.8834451025590432E+01 1.3378624003331028E+01 +594 1 0.0 4.7237019984338344E+00 1.9273882024393203E+01 1.3479151003885615E+01 +595 2 0.0 1.3860838004705823E+01 1.2612445044978635E+01 8.5501159768900887E+00 +596 1 0.0 1.3720433003475900E+01 1.1622829000864838E+01 8.5808820222925792E+00 +597 1 0.0 1.4636588021893710E+01 1.2857275018999518E+01 9.1317269738081919E+00 +598 2 0.0 2.9342179979191956E+00 3.7289370018707295E+00 1.6667800023133598E+01 +599 1 0.0 2.7025210009838525E+00 3.0945470026046937E+00 1.7405273022956631E+01 +600 1 0.0 2.2367460007218667E+00 3.6781219983983910E+00 1.5952992027120683E+01 +601 2 0.0 1.9326668024580538E+01 3.1272049994058273E+00 1.1582709007452003E+01 +602 1 0.0 1.8424704022275879E+01 2.6973909983703854E+00 1.1624194013474462E+01 +603 1 0.0 2.5469000012550391E-01 2.4825310020182196E+00 1.1195130041755647E+01 +604 2 0.0 1.8582335022255030E+01 7.8856459893054405E+00 1.6261488025499141E+01 +605 1 0.0 1.9223948024771687E+01 8.6034939760875382E+00 1.6531724024851780E+01 +606 1 0.0 1.8332452025029223E+01 7.3428239992850672E+00 1.7063301025647966E+01 +607 2 0.0 5.7132840111613445E+00 9.3620290225792235E+00 1.0048749006748139E+01 +608 1 0.0 5.9577759996990816E+00 9.9902570390066447E+00 1.0787403024265361E+01 +609 1 0.0 6.1420500031939866E+00 9.6652279835583172E+00 9.1976870078239745E+00 +610 2 0.0 1.4913570019927702E+00 6.8255379846435709E+00 2.1630879993935173E+00 +611 1 0.0 1.6604520017674382E+00 7.5413210161222146E+00 2.8406299975574956E+00 +612 1 0.0 1.4440499989046875E+00 7.2339300191319245E+00 1.2515079984080959E+00 +613 2 0.0 3.1347320001458359E+00 1.0527195001808996E+01 1.4804723025418916E+01 +614 1 0.0 2.4158550018227278E+00 1.0563088033514864E+01 1.5498933026132729E+01 +615 1 0.0 3.8180680019011062E+00 1.1231860020134661E+01 1.4995772026506209E+01 +616 2 0.0 1.5442141024298586E+01 1.2512643017199851E+01 1.1022074012988428E+01 +617 1 0.0 1.4784452024592335E+01 1.1762065049640933E+01 1.1085928027549368E+01 +618 1 0.0 1.6237854024135238E+01 1.2214623007726022E+01 1.0494794010502769E+01 +619 2 0.0 8.9904599958231568E-01 1.8208387026439922E+01 3.6477519998023702E+00 +620 1 0.0 1.6014199981010073E+00 1.8919874022710559E+01 3.6263690018649251E+00 +621 1 0.0 1.0470420002438567E+00 1.7617652024883935E+01 4.4409290025350918E+00 +622 2 0.0 9.6062800238161561E+00 1.2046830016722518E+00 1.0607507009652760E+01 +623 1 0.0 9.1282859990091794E+00 2.0705529981756943E+00 1.0459883025860647E+01 +624 1 0.0 1.0248253047813279E+01 1.0462020002182193E+00 9.8572550152543474E+00 +625 2 0.0 9.1843150172686236E+00 1.6131466026154751E+01 1.0348460001992095E+01 +626 1 0.0 9.6738200222236976E+00 1.6015647026670575E+01 1.1212734021201447E+01 +627 1 0.0 8.8935899802041423E+00 1.5237413025206591E+01 1.0007654004328431E+01 +628 2 0.0 3.5653910019315362E+00 1.1564923043964161E+01 3.4864269989419072E+00 +629 1 0.0 3.8996690007567003E+00 1.1114896034632434E+01 4.3145170024819164E+00 +630 1 0.0 2.6814799996927894E+00 1.1174714014623273E+01 3.2286709984582376E+00 +631 2 0.0 1.4277517007198790E+01 1.9111278022328253E+01 1.0562897000542554E+01 +632 1 0.0 1.3634531032188940E+01 6.4777999772179476E-02 1.0906652049872102E+01 +633 1 0.0 1.4840261026843752E+01 1.8773912025777541E+01 1.1317551008468545E+01 +634 2 0.0 1.4732525024009128E+01 2.0516719977065239E+00 8.5511189793712941E+00 +635 1 0.0 1.4162051016538708E+01 1.7815129989295135E+00 9.3267309977267221E+00 +636 1 0.0 1.4780575023648739E+01 1.2989520001837167E+00 7.8945339967835997E+00 +637 2 0.0 5.9442649942910277E+00 1.5933538022986484E+01 2.2920829980702906E+00 +638 1 0.0 6.2486159740532754E+00 1.5102791025973794E+01 1.8260040013772731E+00 +639 1 0.0 5.5319049774216031E+00 1.6556585024117524E+01 1.6274239989702699E+00 +640 2 0.0 1.4271262026757535E+01 1.1916652000061710E+01 2.4556299981544076E+00 +641 1 0.0 1.3785412048782353E+01 1.2657478025431688E+01 2.9194490007001930E+00 +642 1 0.0 1.5232952024295573E+01 1.2167151049518473E+01 2.3442679990015538E+00 +643 2 0.0 1.8848610008490432E+00 1.4620911025377762E+01 1.9310387024669506E+01 +644 1 0.0 2.0060719985826720E+00 1.4792170026554020E+01 1.8332646026685673E+01 +645 1 0.0 1.1742179998919684E+00 1.3929805035291835E+01 1.9442137024671410E+01 +646 2 0.0 1.4056475030401295E+01 1.2427599000921219E+01 1.7738131022368428E+01 +647 1 0.0 1.4011406012980336E+01 1.1760233038144710E+01 1.8481496024110019E+01 +648 1 0.0 1.3491834005715349E+01 1.3220474049846933E+01 1.7967327021980420E+01 +649 2 0.0 1.8437880026760247E+01 6.0889000264557280E-01 1.2938202036595133E+01 +650 1 0.0 1.9185306024360862E+01 1.1409330021834367E+00 1.3336052014404359E+01 +651 1 0.0 1.8782243026617682E+01 1.9447225024373118E+01 1.2647098002813840E+01 +652 2 0.0 1.9106592025851675E+01 1.8236914022529096E+01 8.5454249796888853E+00 +653 1 0.0 3.3180999993418732E-02 1.8657487023137602E+01 7.9202640214448747E+00 +654 1 0.0 1.8219723023560444E+01 1.8154966026302500E+01 8.0907289869278358E+00 +655 2 0.0 8.6916829983524053E+00 1.1907063044453022E+01 2.3522850019614223E+00 +656 1 0.0 9.3926709759262952E+00 1.1225516032086913E+01 2.1422649979453152E+00 +657 1 0.0 8.6922239762127713E+00 1.2614475021668603E+01 1.6454840021673642E+00 +658 2 0.0 1.7777953025511550E+01 8.8971970108112171E+00 1.2026532049025388E+01 +659 1 0.0 1.7169159026195164E+01 8.8507619753439446E+00 1.1234564009835237E+01 +660 1 0.0 1.7890147023530645E+01 9.8509999818953649E+00 1.2305231004846904E+01 +661 2 0.0 9.7905959910637073E+00 5.3366870071576322E+00 1.4427309982533569E+00 +662 1 0.0 9.5772889975245192E+00 6.2056980090676133E+00 1.8891839976358293E+00 +663 1 0.0 8.9461940048162738E+00 4.8217340025346136E+00 1.2950560017783332E+00 +664 2 0.0 1.3338332027325395E+01 1.9010301025350781E+01 1.5353641025755307E+01 +665 1 0.0 1.3464572013035136E+01 1.8486635022736031E+01 1.6196159024721087E+01 +666 1 0.0 1.2639392018466564E+01 1.8570701024281249E+01 1.4789519023367344E+01 +667 2 0.0 3.7301700006421157E-01 7.6944470141054513E+00 1.9104863023990880E+01 +668 1 0.0 1.9628661024568544E+01 7.3367479865757614E+00 1.7781700012906757E-01 +669 1 0.0 1.2851910008787704E+00 8.0078050133000733E+00 1.9368954024447408E+01 +670 2 0.0 1.9360900008187685E+00 1.6292049977835816E+00 1.1906828036854675E+01 +671 1 0.0 2.5931759978040350E+00 9.4259000237285606E-01 1.1595705017600634E+01 +672 1 0.0 1.8517500018984758E+00 1.5829119987708726E+00 1.2902189040416069E+01 +673 2 0.0 2.5420800012339231E+00 1.7193081026963085E+01 8.2093399835741518E+00 +674 1 0.0 2.0734230013501564E+00 1.7640902023514634E+01 8.9707969878586429E+00 +675 1 0.0 3.5188250003969039E+00 1.7403815023327912E+01 8.2488350187036161E+00 +676 2 0.0 1.7693351025663503E+01 1.2550891998756194E+01 1.2806327001544020E+01 +677 1 0.0 1.7025201023351165E+01 1.1920645012524750E+01 1.3201756046541560E+01 +678 1 0.0 1.8064931022263099E+01 1.3137378040708652E+01 1.3526023033891761E+01 +679 2 0.0 3.4999880010126305E+00 1.8240367025526062E+01 1.5903051023309635E+01 +680 1 0.0 3.6434789996782548E+00 1.7440968025967496E+01 1.6486465022229385E+01 +681 1 0.0 4.0057520021612305E+00 1.9019061024862175E+01 1.6274317022028960E+01 +682 2 0.0 2.9767699998226953E+00 2.2170109981981199E+00 5.5912719925952654E+00 +683 1 0.0 3.1296889995572377E+00 1.4236220017838555E+00 5.0020770025517853E+00 +684 1 0.0 3.0182029983090888E+00 1.9335939989282662E+00 6.5493729938854983E+00 +685 2 0.0 5.9515280043969767E+00 2.1451509981467933E+00 2.1166449998092549E+00 +686 1 0.0 5.8756870147887907E+00 3.1422620013206175E+00 2.1123979981613976E+00 +687 1 0.0 5.2530449982672751E+00 1.7603150013441988E+00 2.7199889977623530E+00 +688 2 0.0 1.2026370014964108E+01 8.8755390047702267E+00 9.4203130236777337E+00 +689 1 0.0 1.3001021033453743E+01 8.8782919962803195E+00 9.1966009774387345E+00 +690 1 0.0 1.1874668032849254E+01 8.3269979849854785E+00 1.0242604028193604E+01 +691 2 0.0 7.8848189911638178E+00 1.7329049977987372E+00 1.7020029025234425E+01 +692 1 0.0 8.0507319742982801E+00 2.2339100024748304E+00 1.6170637024912288E+01 +693 1 0.0 8.5402199926649605E+00 2.0287439981154924E+00 1.7714960024603201E+01 +694 2 0.0 8.5826639736248662E+00 1.2686999975216726E-02 4.5663860017716527E+00 +695 1 0.0 8.2708969986256609E+00 1.9037036026324252E+01 5.2016709984506182E+00 +696 1 0.0 9.1463509976391215E+00 6.7702599746785919E-01 5.0572130025210598E+00 +697 2 0.0 3.8927300005638146E+00 1.9140211024338967E+01 1.9574689024483600E+01 +698 1 0.0 3.8337270011001885E+00 1.3598099986015075E-01 5.2823699988788131E-01 +699 1 0.0 3.3707730022031477E+00 1.8346032024561733E+01 1.5498200025738668E-01 +700 2 0.0 6.1989420036452385E+00 1.8140466025733950E+01 1.3326869043550118E+01 +701 1 0.0 6.3715199737221946E+00 1.7552823022483206E+01 1.4117370044764828E+01 +702 1 0.0 5.5129449813787330E+00 1.7713584026274731E+01 1.2737649007549354E+01 +703 2 0.0 1.5368275024576622E+01 9.9085500142055292E+00 4.2213119994167227E+00 +704 1 0.0 1.5880660022166364E+01 1.0706073038225382E+01 3.9028500013766645E+00 +705 1 0.0 1.4693089023889060E+01 1.0195718027909150E+01 4.9007659995037782E+00 +706 2 0.0 1.6824454024399575E+01 1.5284496022290496E+01 1.2700499021219864E+01 +707 1 0.0 1.7021973026503304E+01 1.4339260028039128E+01 1.2440660999467763E+01 +708 1 0.0 1.7023784024372571E+01 1.5411675022373380E+01 1.3672144048575969E+01 +709 2 0.0 1.8087632025998726E+01 9.4512899991155805E+00 6.6629999879102053E-01 +710 1 0.0 1.7825590023506926E+01 9.1560119742659047E+00 1.5850739998826140E+00 +711 1 0.0 1.8933688024404717E+01 8.9912349758451722E+00 3.9696799974316360E-01 +712 2 0.0 1.4615773026896672E+01 2.5593989975857943E+00 6.3031100079836921E-01 +713 1 0.0 1.4673730022939123E+01 1.7622510014536856E+00 2.9314000022807960E-02 +714 1 0.0 1.5396599022996799E+01 3.1610889992556492E+00 4.6214299989914387E-01 +715 2 0.0 9.6963240238681010E+00 6.3508109940871318E+00 1.7120637026944330E+01 +716 1 0.0 9.4808959822413481E+00 7.1185929889575785E+00 1.7724047023878889E+01 +717 1 0.0 1.0589887049055260E+01 5.9746650078183228E+00 1.7365866027039367E+01 +718 2 0.0 1.3868327026397569E+01 1.6092359026088822E+01 5.9487319907798231E+00 +719 1 0.0 1.3751504013703714E+01 1.7024861026994632E+01 6.2904809822292362E+00 +720 1 0.0 1.2981525033816267E+01 1.5630577022414558E+01 5.9302979968823131E+00 +721 2 0.0 1.1359190005058706E+00 1.2558577027686010E+01 7.1101410234993176E+00 +722 1 0.0 3.5555899997235835E-01 1.3145807039876059E+01 6.8952040054044383E+00 +723 1 0.0 1.8162910013391120E+00 1.2628075034683143E+01 6.3805759949640883E+00 +724 2 0.0 3.5445290001230596E+00 8.5273250024454565E+00 1.8525293026523997E+01 +725 1 0.0 3.7665219983245608E+00 9.0847430228224244E+00 1.7725290024099518E+01 +726 1 0.0 2.9047139978250716E+00 9.0248459837566148E+00 1.9111048026038070E+01 +727 2 0.0 8.3271649933125165E+00 8.9521479892612721E+00 1.3660203006110430E+01 +728 1 0.0 7.6144619848588890E+00 9.5921119919858899E+00 1.3372974031192378E+01 +729 1 0.0 8.0817569990266680E+00 8.0274249991575282E+00 1.3369236029226171E+01 +730 2 0.0 7.0541169795056353E+00 1.2759896040741253E+01 7.7163560088964864E+00 +731 1 0.0 6.2757520225578372E+00 1.2137500033412250E+01 7.7986369792980614E+00 +732 1 0.0 7.7045580030304386E+00 1.2393996036503349E+01 7.0507399822311427E+00 +733 2 0.0 8.8963959952705380E+00 1.7381622024420789E+01 1.7715538023701086E+01 +734 1 0.0 8.0837689836915398E+00 1.6830631025287371E+01 1.7525681026026820E+01 +735 1 0.0 9.2110289940315955E+00 1.7201396025484438E+01 1.8647485023550498E+01 +736 2 0.0 1.8084033023009905E+01 7.7934830049570438E+00 5.7936099892834161E+00 +737 1 0.0 1.8196518026159566E+01 8.0380109775449693E+00 6.7567049946445028E+00 +738 1 0.0 1.8978413023722357E+01 7.5921139846555858E+00 5.3941910010506460E+00 +739 2 0.0 1.0292320015272002E+01 6.6018300130690770E+00 4.8409750022588041E+00 +740 1 0.0 9.9592850378345581E+00 5.9887210128335280E+00 5.5573450129725597E+00 +741 1 0.0 1.0639971025964531E+01 6.0613879975444451E+00 4.0747749985288246E+00 +742 2 0.0 4.3431360013205831E+00 7.7445060138504740E+00 6.6885350107701065E+00 +743 1 0.0 3.6088989995048033E+00 7.0805139791206457E+00 6.5470769998127638E+00 +744 1 0.0 4.0253689981674574E+00 8.4670829927573532E+00 7.3024620131347318E+00 +745 2 0.0 1.6676560022644992E+01 2.7681690003668029E+00 1.2790233029263002E+01 +746 1 0.0 1.6578238024142120E+01 3.3823579983674126E+00 1.2007223007695710E+01 +747 1 0.0 1.5926019023405868E+01 2.9240269974002655E+00 1.3432414019903108E+01 +748 2 0.0 1.1136732002968680E+01 3.5561379997655074E+00 1.1993247014274450E+01 +749 1 0.0 1.0957697012592215E+01 4.4755559989364393E+00 1.2343414050923052E+01 +750 1 0.0 1.1953278048036951E+01 3.1844040020146558E+00 1.2434911012836686E+01 +751 2 0.0 8.5855710086203878E+00 1.4614609022249748E+01 1.2741560050462779E+01 +752 1 0.0 9.0922540053683285E+00 1.5424202022762016E+01 1.3037923047343277E+01 +753 1 0.0 7.9885930230704600E+00 1.4305517043331857E+01 1.3481884045414944E+01 +754 2 0.0 1.3833893042091290E+01 7.4024589897971689E+00 1.4331337028118599E+01 +755 1 0.0 1.4728634026328368E+01 7.0474870240943526E+00 1.4602323025037228E+01 +756 1 0.0 1.3842727020576451E+01 8.4012120192657793E+00 1.4380463035527114E+01 +757 2 0.0 9.0429799870945615E+00 2.6061570004870283E+00 5.2591879995194200E+00 +758 1 0.0 8.4684860002905502E+00 3.4182969996973940E+00 5.3610939829619317E+00 +759 1 0.0 9.7318690157238645E+00 2.7716050009000539E+00 4.5534550010431021E+00 +760 2 0.0 1.1964111046345371E+01 1.0484564009623561E+01 1.6277865022918416E+01 +761 1 0.0 1.2197761040562144E+01 9.5471629919558474E+00 1.6536264026628274E+01 +762 1 0.0 1.2587834018442697E+01 1.1120797048438851E+01 1.6731934025355613E+01 +763 2 0.0 1.2356654011764853E+01 2.3614500019576593E-01 8.4160419988663016E+00 +764 1 0.0 1.1824028049446891E+01 6.5078099871424921E-01 9.1538680128052050E+00 +765 1 0.0 1.1746962014600767E+01 1.9720474024499346E+01 7.6627299843413574E+00 +766 2 0.0 8.2954529907319063E+00 1.6941897026402810E+01 1.5046029023195610E+01 +767 1 0.0 9.2826590030845129E+00 1.6807709026565885E+01 1.5132158022088607E+01 +768 1 0.0 8.1045429992055418E+00 1.7505451025850366E+01 1.4242313017136258E+01 diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/log.lammps b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/log.lammps deleted file mode 100644 index f2c4c5c142..0000000000 --- a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/log.lammps +++ /dev/null @@ -1,2272 +0,0 @@ -LAMMPS (29 Oct 2020) -############################################################################### -# MD simulation for carbon chain -############################################################################### - -############################################################################### -# VARIABLES -############################################################################### -clear -# Configuration files -variable cfgFile string "water.data" -# Timesteps -variable numSteps equal 0 -variable dt equal 0.0005 -# NN -variable nnpCutoff equal 8.01 -variable nnpDir string "nnp-data" -# Masses -variable mass_H equal 1.00794 -variable mass_O equal 15.9994 - -# Conversions -variable c1 equal 1.8897261328 -variable c2 equal 0.0367493254 -#variable c1 equal 1.0 -#variable c2 equal 1.0 - -############################################################################### -# GENERAL SETUP -############################################################################### -units metal -boundary p p p -atom_style charge -atom_modify map yes -read_data ${cfgFile} -read_data water.data -Reading data file ... - triclinic box = (0.0000000 0.0000000 0.0000000) to (19.730900 19.730900 19.730900) with tilt (0.0000000 0.0000000 0.0000000) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 768 atoms - read_data CPU = 0.005 seconds -mass 1 ${mass_H} -mass 1 1.00794 -mass 2 ${mass_O} -mass 2 15.9994 -timestep ${dt} -timestep 0.0005 -thermo 1 - -neighbor 0.0 bin - -############################################################################### -# NN -############################################################################### -pair_style nnp dir ${nnpDir} showew no showewsum 10 resetew no maxew 1000000 cflength ${c1} cfenergy ${c2} emap "1:H,2:O" -pair_style nnp dir nnp-data showew no showewsum 10 resetew no maxew 1000000 cflength ${c1} cfenergy ${c2} emap "1:H,2:O" -pair_style nnp dir nnp-data showew no showewsum 10 resetew no maxew 1000000 cflength 1.8897261328 cfenergy ${c2} emap "1:H,2:O" -pair_style nnp dir nnp-data showew no showewsum 10 resetew no maxew 1000000 cflength 1.8897261328 cfenergy 0.0367493254 emap "1:H,2:O" -pair_coeff * * ${nnpCutoff} -pair_coeff * * 8.01 -fix 1 all nnp 1 1.0e-4 1.0e-4 1.0e-2 20 nnp - - -############################################################################### -# INTEGRATOR -############################################################################### -fix INT all nve -#dump 1 all atom 1 traj.dump - -############################################################################### -# SIMULATION -############################################################################### -run ${numSteps} -run 0 - -******************************************************************************* - -WELCOME TO n²p², A SOFTWARE PACKAGE FOR NEURAL NETWORK POTENTIALS! ------------------------------------------------------------------- - -n²p² version : v2.1.1-64-g2a23f3c ------------------------------------------------------------- -Git branch : 4G-HDNNP-prediction -Git revision : 2a23f3c1c22f39ccd382d9112ddc376edd242797 -Compile date/time : Aug 30 2021 20:10:57 ------------------------------------------------------------- - -Please cite the following papers when publishing results obtained with n²p²: -------------------------------------------------------------------------------- - * General citation for n²p² and the LAMMPS interface: - - Singraber, A.; Behler, J.; Dellago, C. - Library-Based LAMMPS Implementation of High-Dimensional - Neural Network Potentials. - J. Chem. Theory Comput. 2019 15 (3), 1827–1840. - https://doi.org/10.1021/acs.jctc.8b00770 -------------------------------------------------------------------------------- - * Additionally, if you use the NNP training features of n²p²: - - Singraber, A.; Morawietz, T.; Behler, J.; Dellago, C. - Parallel Multistream Training of High-Dimensional Neural - Network Potentials. - J. Chem. Theory Comput. 2019, 15 (5), 3075–3092. - https://doi.org/10.1021/acs.jctc.8b01092 -------------------------------------------------------------------------------- - * Additionally, if polynomial symmetry functions are used: - - Bircher, M. P.; Singraber, A.; Dellago, C. - Improved Description of Atomic Environments Using Low-Cost - Polynomial Functions with Compact Support. - arXiv:2010.14414 [cond-mat, physics:physics] 2020. - https://arxiv.org/abs/2010.14414 -******************************************************************************* - -*** SETUP: SETTINGS FILE ****************************************************** - -Settings file name: nnp-data/input.nn -Read 175 lines. -WARNING: Unknown keyword "bond_threshold" at line 34. -WARNING: Unknown keyword "calculate_forces" at line 173. -WARNING: Unknown keyword "energy_threshold" at line 33. -WARNING: Unknown keyword "fitting_unit" at line 138. -WARNING: Unknown keyword "kalman_lambda_charge" at line 146. -WARNING: Unknown keyword "kalman_nue_charge" at line 147. -WARNING: Unknown keyword "mix_all_points" at line 135. -WARNING: Unknown keyword "optmode_short_energy" at line 142. -WARNING: Unknown keyword "optmode_short_force" at line 143. -WARNING: Unknown keyword "points_in_memory" at line 134. -WARNING: Unknown keyword "random_number_type" at line 25. -WARNING: Unknown keyword "regularize_fit_param" at line 163. -WARNING: Unknown keyword "remove_atom_energies" at line 26. -WARNING: Unknown keyword "runner_mode" at line 20. -WARNING: Unknown keyword "use_electrostatics" at line 17. -WARNING: Unknown keyword "use_short_nn" at line 18. -WARNING: 16 problems detected (0 critical). -Found 100 lines with keywords. -This settings file defines a NNP with electrostatics and -non-local charge transfer (4G-HDNNP). -******************************************************************************* - -*** SETUP: NORMALIZATION ****************************************************** - -Data set normalization is not used. -******************************************************************************* - -*** SETUP: ELEMENT MAP ******************************************************** - -Number of element strings found: 2 -Element 0: H ( 1) -Element 1: O ( 8) -******************************************************************************* - -*** SETUP: ELEMENTS *********************************************************** - -Number of elements is consistent: 2 -Atomic energy offsets per element: -Element 0: -4.58907306E-01 -Element 1: -7.49451852E+01 -Energy offsets are automatically subtracted from reference energies. -******************************************************************************* - -*** SETUP: ELECTROSTATICS ***************************************************** - -Atomic hardness file name format: nnp-data/hardness.%03zu.data -Atomic hardness for element H from file nnp-data/hardness.001.data: 1.25140142E+01 -Atomic hardness for element O from file nnp-data/hardness.008.data: 9.01762097E+00 - -Gaussian width of charge distribution per element: -Element 0: 5.85815056E-01 -Element 1: 1.37949997E+00 - -Ewald precision: 1.00000000E-06 - -Screening function information: -Inner radius : 4.80000000E+00 -Outer radius : 8.00000000E+00 -Transition region functional form: -x := (r - inner) / (outer - inner) -fs(x) := 1 - f(x) -CoreFunction::Type::COS (0): -f(x) := 1/2 * (cos(pi*x) + 1) -******************************************************************************* - -*** SETUP: CUTOFF FUNCTIONS *************************************************** - -Parameter alpha for inner cutoff: 0.000000 -Inner cutoff = Symmetry function cutoff * alpha -Equal cutoff function type for all symmetry functions: -CutoffFunction::CT_TANHU (2) -f(r) = tanh^3(1 - r/rc) -******************************************************************************* - -*** SETUP: SYMMETRY FUNCTIONS ************************************************* - -Abbreviations: --------------- -ind .... Symmetry function index. -ec ..... Central atom element. -tp ..... Symmetry function type. -sbtp ... Symmetry function subtype (e.g. cutoff type). -e1 ..... Neighbor 1 element. -e2 ..... Neighbor 2 element. -eta .... Gaussian width eta. -rs/rl... Shift distance of Gaussian or left cutoff radius for polynomial. -angl.... Left cutoff angle for polynomial. -angr.... Right cutoff angle for polynomial. -la ..... Angle prefactor lambda. -zeta ... Angle term exponent zeta. -rc ..... Cutoff radius / right cutoff radius for polynomial. -a ...... Free parameter alpha (e.g. cutoff alpha). -ln ..... Line number in settings file. - -Short range atomic symmetry functions element H : -------------------------------------------------------------------------------------------------- - ind ec tp sbtp e1 e2 eta rs/rl rc angl angr la zeta a ln -------------------------------------------------------------------------------------------------- - 1 H 2 ct2 H 1.000E-03 0.000E+00 8.000E+00 0.00 59 - 2 H 2 ct2 O 1.000E-03 0.000E+00 8.000E+00 0.00 69 - 3 H 2 ct2 H 1.000E-02 0.000E+00 8.000E+00 0.00 60 - 4 H 2 ct2 O 1.000E-02 0.000E+00 8.000E+00 0.00 70 - 5 H 2 ct2 H 3.000E-02 0.000E+00 8.000E+00 0.00 61 - 6 H 2 ct2 O 3.000E-02 0.000E+00 8.000E+00 0.00 71 - 7 H 2 ct2 H 6.000E-02 0.000E+00 8.000E+00 0.00 62 - 8 H 2 ct2 O 6.000E-02 0.000E+00 8.000E+00 0.00 72 - 9 H 2 ct2 O 1.500E-01 9.000E-01 8.000E+00 0.00 73 - 10 H 2 ct2 H 1.500E-01 1.900E+00 8.000E+00 0.00 63 - 11 H 2 ct2 O 3.000E-01 9.000E-01 8.000E+00 0.00 74 - 12 H 2 ct2 H 3.000E-01 1.900E+00 8.000E+00 0.00 64 - 13 H 2 ct2 O 6.000E-01 9.000E-01 8.000E+00 0.00 75 - 14 H 2 ct2 H 6.000E-01 1.900E+00 8.000E+00 0.00 65 - 15 H 2 ct2 O 1.500E+00 9.000E-01 8.000E+00 0.00 76 - 16 H 2 ct2 H 1.500E+00 1.900E+00 8.000E+00 0.00 66 - 17 H 3 ct2 O O 1.000E-03 0.000E+00 8.000E+00 -1 4.0 0.00 123 - 18 H 3 ct2 O O 1.000E-03 0.000E+00 8.000E+00 1 4.0 0.00 122 - 19 H 3 ct2 H O 1.000E-02 0.000E+00 8.000E+00 -1 4.0 0.00 113 - 20 H 3 ct2 H O 1.000E-02 0.000E+00 8.000E+00 1 4.0 0.00 111 - 21 H 3 ct2 H O 3.000E-02 0.000E+00 8.000E+00 -1 1.0 0.00 108 - 22 H 3 ct2 O O 3.000E-02 0.000E+00 8.000E+00 -1 1.0 0.00 121 - 23 H 3 ct2 H O 3.000E-02 0.000E+00 8.000E+00 1 1.0 0.00 106 - 24 H 3 ct2 O O 3.000E-02 0.000E+00 8.000E+00 1 1.0 0.00 120 - 25 H 3 ct2 H O 7.000E-02 0.000E+00 8.000E+00 -1 1.0 0.00 103 - 26 H 3 ct2 H O 7.000E-02 0.000E+00 8.000E+00 1 1.0 0.00 101 - 27 H 3 ct2 H O 2.000E-01 0.000E+00 8.000E+00 1 1.0 0.00 98 -------------------------------------------------------------------------------------------------- -Short range atomic symmetry functions element O : -------------------------------------------------------------------------------------------------- - ind ec tp sbtp e1 e2 eta rs/rl rc angl angr la zeta a ln -------------------------------------------------------------------------------------------------- - 1 O 2 ct2 H 1.000E-03 0.000E+00 8.000E+00 0.00 78 - 2 O 2 ct2 O 1.000E-03 0.000E+00 8.000E+00 0.00 88 - 3 O 2 ct2 H 1.000E-02 0.000E+00 8.000E+00 0.00 79 - 4 O 2 ct2 O 1.000E-02 0.000E+00 8.000E+00 0.00 89 - 5 O 2 ct2 H 3.000E-02 0.000E+00 8.000E+00 0.00 80 - 6 O 2 ct2 O 3.000E-02 0.000E+00 8.000E+00 0.00 90 - 7 O 2 ct2 H 6.000E-02 0.000E+00 8.000E+00 0.00 81 - 8 O 2 ct2 O 6.000E-02 0.000E+00 8.000E+00 0.00 91 - 9 O 2 ct2 H 1.500E-01 9.000E-01 8.000E+00 0.00 82 - 10 O 2 ct2 O 1.500E-01 4.000E+00 8.000E+00 0.00 92 - 11 O 2 ct2 H 3.000E-01 9.000E-01 8.000E+00 0.00 83 - 12 O 2 ct2 O 3.000E-01 4.000E+00 8.000E+00 0.00 93 - 13 O 2 ct2 H 6.000E-01 9.000E-01 8.000E+00 0.00 84 - 14 O 2 ct2 O 6.000E-01 4.000E+00 8.000E+00 0.00 94 - 15 O 2 ct2 H 1.500E+00 9.000E-01 8.000E+00 0.00 85 - 16 O 2 ct2 O 1.500E+00 4.000E+00 8.000E+00 0.00 95 - 17 O 3 ct2 H O 1.000E-03 0.000E+00 8.000E+00 -1 4.0 0.00 118 - 18 O 3 ct2 H O 1.000E-03 0.000E+00 8.000E+00 1 4.0 0.00 117 - 19 O 3 ct2 H H 1.000E-02 0.000E+00 8.000E+00 -1 4.0 0.00 112 - 20 O 3 ct2 H H 1.000E-02 0.000E+00 8.000E+00 1 4.0 0.00 110 - 21 O 3 ct2 H H 3.000E-02 0.000E+00 8.000E+00 -1 1.0 0.00 107 - 22 O 3 ct2 H O 3.000E-02 0.000E+00 8.000E+00 -1 1.0 0.00 116 - 23 O 3 ct2 H H 3.000E-02 0.000E+00 8.000E+00 1 1.0 0.00 105 - 24 O 3 ct2 H O 3.000E-02 0.000E+00 8.000E+00 1 1.0 0.00 115 - 25 O 3 ct2 H H 7.000E-02 0.000E+00 8.000E+00 -1 1.0 0.00 102 - 26 O 3 ct2 H H 7.000E-02 0.000E+00 8.000E+00 1 1.0 0.00 100 -------------------------------------------------------------------------------------------------- -Minimum cutoff radius for element H: 8.000000 -Minimum cutoff radius for element O: 8.000000 -Maximum cutoff radius (global) : 8.000000 -******************************************************************************* - -*** SETUP: SYMMETRY FUNCTION MEMORY ******************************************* - -Symmetry function derivatives memory table for element H : -------------------------------------------------------------------------------- -Relevant symmetry functions for neighbors with element: -- H: 15 of 27 ( 55.6 ) -- O: 19 of 27 ( 70.4 ) -------------------------------------------------------------------------------- -Symmetry function derivatives memory table for element O : -------------------------------------------------------------------------------- -Relevant symmetry functions for neighbors with element: -- H: 18 of 26 ( 69.2 ) -- O: 12 of 26 ( 46.2 ) -------------------------------------------------------------------------------- -******************************************************************************* - -*** SETUP: SYMMETRY FUNCTION CACHE ******************************************** - -Element H: in total 4 caches, used 17.00 times on average. -Element O: in total 4 caches, used 15.00 times on average. -******************************************************************************* - -*** SETUP: SYMMETRY FUNCTION GROUPS ******************************************* - -Abbreviations: --------------- -ind .... Symmetry function index. -ec ..... Central atom element. -tp ..... Symmetry function type. -sbtp ... Symmetry function subtype (e.g. cutoff type). -e1 ..... Neighbor 1 element. -e2 ..... Neighbor 2 element. -eta .... Gaussian width eta. -rs/rl... Shift distance of Gaussian or left cutoff radius for polynomial. -angl.... Left cutoff angle for polynomial. -angr.... Right cutoff angle for polynomial. -la ..... Angle prefactor lambda. -zeta ... Angle term exponent zeta. -rc ..... Cutoff radius / right cutoff radius for polynomial. -a ...... Free parameter alpha (e.g. cutoff alpha). -ln ..... Line number in settings file. -mi ..... Member index. -sfi .... Symmetry function index. -e ...... Recalculate exponential term. - -Short range atomic symmetry function groups element H : ----------------------------------------------------------------------------------------------------------- - ind ec tp sbtp e1 e2 eta rs/rl rc angl angr la zeta a ln mi sfi e ----------------------------------------------------------------------------------------------------------- - 1 H 2 ct2 H * * 8.000E+00 0.00 * * * - - - - - - 1.000E-03 0.000E+00 - - 59 1 1 - - - - - - 1.000E-02 0.000E+00 - - 60 2 3 - - - - - - 3.000E-02 0.000E+00 - - 61 3 5 - - - - - - 6.000E-02 0.000E+00 - - 62 4 7 - - - - - - 1.500E-01 1.900E+00 - - 63 5 10 - - - - - - 3.000E-01 1.900E+00 - - 64 6 12 - - - - - - 6.000E-01 1.900E+00 - - 65 7 14 - - - - - - 1.500E+00 1.900E+00 - - 66 8 16 - 2 H 2 ct2 O * * 8.000E+00 0.00 * * * - - - - - - 1.000E-03 0.000E+00 - - 69 1 2 - - - - - - 1.000E-02 0.000E+00 - - 70 2 4 - - - - - - 3.000E-02 0.000E+00 - - 71 3 6 - - - - - - 6.000E-02 0.000E+00 - - 72 4 8 - - - - - - 1.500E-01 9.000E-01 - - 73 5 9 - - - - - - 3.000E-01 9.000E-01 - - 74 6 11 - - - - - - 6.000E-01 9.000E-01 - - 75 7 13 - - - - - - 1.500E+00 9.000E-01 - - 76 8 15 - 3 H 3 ct2 H O * * 8.000E+00 * * 0.00 * * * * - - - - - - - 1.000E-02 0.000E+00 - -1 4.0 - 113 1 19 1 - - - - - - - 1.000E-02 0.000E+00 - 1 4.0 - 111 2 20 0 - - - - - - - 3.000E-02 0.000E+00 - -1 1.0 - 108 3 21 1 - - - - - - - 3.000E-02 0.000E+00 - 1 1.0 - 106 4 23 0 - - - - - - - 7.000E-02 0.000E+00 - -1 1.0 - 103 5 25 1 - - - - - - - 7.000E-02 0.000E+00 - 1 1.0 - 101 6 26 0 - - - - - - - 2.000E-01 0.000E+00 - 1 1.0 - 98 7 27 1 - 4 H 3 ct2 O O * * 8.000E+00 * * 0.00 * * * * - - - - - - - 1.000E-03 0.000E+00 - -1 4.0 - 123 1 17 1 - - - - - - - 1.000E-03 0.000E+00 - 1 4.0 - 122 2 18 0 - - - - - - - 3.000E-02 0.000E+00 - -1 1.0 - 121 3 22 1 - - - - - - - 3.000E-02 0.000E+00 - 1 1.0 - 120 4 24 0 ----------------------------------------------------------------------------------------------------------- -Short range atomic symmetry function groups element O : ----------------------------------------------------------------------------------------------------------- - ind ec tp sbtp e1 e2 eta rs/rl rc angl angr la zeta a ln mi sfi e ----------------------------------------------------------------------------------------------------------- - 1 O 2 ct2 H * * 8.000E+00 0.00 * * * - - - - - - 1.000E-03 0.000E+00 - - 78 1 1 - - - - - - 1.000E-02 0.000E+00 - - 79 2 3 - - - - - - 3.000E-02 0.000E+00 - - 80 3 5 - - - - - - 6.000E-02 0.000E+00 - - 81 4 7 - - - - - - 1.500E-01 9.000E-01 - - 82 5 9 - - - - - - 3.000E-01 9.000E-01 - - 83 6 11 - - - - - - 6.000E-01 9.000E-01 - - 84 7 13 - - - - - - 1.500E+00 9.000E-01 - - 85 8 15 - 2 O 2 ct2 O * * 8.000E+00 0.00 * * * - - - - - - 1.000E-03 0.000E+00 - - 88 1 2 - - - - - - 1.000E-02 0.000E+00 - - 89 2 4 - - - - - - 3.000E-02 0.000E+00 - - 90 3 6 - - - - - - 6.000E-02 0.000E+00 - - 91 4 8 - - - - - - 1.500E-01 4.000E+00 - - 92 5 10 - - - - - - 3.000E-01 4.000E+00 - - 93 6 12 - - - - - - 6.000E-01 4.000E+00 - - 94 7 14 - - - - - - 1.500E+00 4.000E+00 - - 95 8 16 - 3 O 3 ct2 H H * * 8.000E+00 * * 0.00 * * * * - - - - - - - 1.000E-02 0.000E+00 - -1 4.0 - 112 1 19 1 - - - - - - - 1.000E-02 0.000E+00 - 1 4.0 - 110 2 20 0 - - - - - - - 3.000E-02 0.000E+00 - -1 1.0 - 107 3 21 1 - - - - - - - 3.000E-02 0.000E+00 - 1 1.0 - 105 4 23 0 - - - - - - - 7.000E-02 0.000E+00 - -1 1.0 - 102 5 25 1 - - - - - - - 7.000E-02 0.000E+00 - 1 1.0 - 100 6 26 0 - 4 O 3 ct2 H O * * 8.000E+00 * * 0.00 * * * * - - - - - - - 1.000E-03 0.000E+00 - -1 4.0 - 118 1 17 1 - - - - - - - 1.000E-03 0.000E+00 - 1 4.0 - 117 2 18 0 - - - - - - - 3.000E-02 0.000E+00 - -1 1.0 - 116 3 22 1 - - - - - - - 3.000E-02 0.000E+00 - 1 1.0 - 115 4 24 0 ----------------------------------------------------------------------------------------------------------- -******************************************************************************* - -*** SETUP: NEURAL NETWORKS **************************************************** - -Normalize neurons (all elements): 0 -------------------------------------------------------------------------------- -Atomic electronegativity NN for element H : -Number of weights : 645 -Number of biases : 31 -Number of connections: 676 -Architecture 27 15 15 1 -------------------------------------------------------------------------------- - 1 G t t l - 2 G t t - 3 G t t - 4 G t t - 5 G t t - 6 G t t - 7 G t t - 8 G t t - 9 G t t - 10 G t t - 11 G t t - 12 G t t - 13 G t t - 14 G t t - 15 G t t - 16 G - 17 G - 18 G - 19 G - 20 G - 21 G - 22 G - 23 G - 24 G - 25 G - 26 G - 27 G -------------------------------------------------------------------------------- -Atomic electronegativity NN for element O : -Number of weights : 630 -Number of biases : 31 -Number of connections: 661 -Architecture 26 15 15 1 -------------------------------------------------------------------------------- - 1 G t t l - 2 G t t - 3 G t t - 4 G t t - 5 G t t - 6 G t t - 7 G t t - 8 G t t - 9 G t t - 10 G t t - 11 G t t - 12 G t t - 13 G t t - 14 G t t - 15 G t t - 16 G - 17 G - 18 G - 19 G - 20 G - 21 G - 22 G - 23 G - 24 G - 25 G - 26 G -------------------------------------------------------------------------------- -Atomic short range NN for element H : -Number of weights : 660 -Number of biases : 31 -Number of connections: 691 -Architecture 28 15 15 1 -------------------------------------------------------------------------------- - 1 G t t l - 2 G t t - 3 G t t - 4 G t t - 5 G t t - 6 G t t - 7 G t t - 8 G t t - 9 G t t - 10 G t t - 11 G t t - 12 G t t - 13 G t t - 14 G t t - 15 G t t - 16 G - 17 G - 18 G - 19 G - 20 G - 21 G - 22 G - 23 G - 24 G - 25 G - 26 G - 27 G - 28 G -------------------------------------------------------------------------------- -Atomic short range NN for element O : -Number of weights : 645 -Number of biases : 31 -Number of connections: 676 -Architecture 27 15 15 1 -------------------------------------------------------------------------------- - 1 G t t l - 2 G t t - 3 G t t - 4 G t t - 5 G t t - 6 G t t - 7 G t t - 8 G t t - 9 G t t - 10 G t t - 11 G t t - 12 G t t - 13 G t t - 14 G t t - 15 G t t - 16 G - 17 G - 18 G - 19 G - 20 G - 21 G - 22 G - 23 G - 24 G - 25 G - 26 G - 27 G -------------------------------------------------------------------------------- -******************************************************************************* - -*** SETUP: SYMMETRY FUNCTION SCALING ****************************************** - -Equal scaling type for all symmetry functions: -Scaling type::ST_SCALECENTER (3) -Gs = Smin + (Smax - Smin) * (G - Gmean) / (Gmax - Gmin) -WARNING: Keyword "scale_min_short" not found. - Default value for Smin = 0.0. -WARNING: Keyword "scale_max_short" not found. - Default value for Smax = 1.0. -Smin = 0.000000 -Smax = 1.000000 -Symmetry function scaling statistics from file: nnp-data/scaling.data -------------------------------------------------------------------------------- - -Abbreviations: --------------- -ind ..... Symmetry function index. -min ..... Minimum symmetry function value. -max ..... Maximum symmetry function value. -mean .... Mean symmetry function value. -sigma ... Standard deviation of symmetry function values. -sf ...... Scaling factor for derivatives. -Smin .... Desired minimum scaled symmetry function value. -Smax .... Desired maximum scaled symmetry function value. -t ....... Scaling type. - -Scaling data for symmetry functions element H : -------------------------------------------------------------------------------- - ind min max mean sigma sf Smin Smax t -------------------------------------------------------------------------------- - 1 3.33E-01 8.02E-01 5.29E-01 0.00E+00 2.13E+00 0.00 1.00 3 - 2 3.02E-01 5.60E-01 4.45E-01 0.00E+00 3.89E+00 0.00 1.00 3 - 3 2.79E-01 6.89E-01 4.47E-01 0.00E+00 2.44E+00 0.00 1.00 3 - 4 2.82E-01 5.01E-01 4.06E-01 0.00E+00 4.57E+00 0.00 1.00 3 - 5 1.85E-01 5.01E-01 3.16E-01 0.00E+00 3.16E+00 0.00 1.00 3 - 6 2.47E-01 4.12E-01 3.40E-01 0.00E+00 6.06E+00 0.00 1.00 3 - 7 1.08E-01 3.22E-01 1.97E-01 0.00E+00 4.69E+00 0.00 1.00 3 - 8 2.07E-01 3.33E-01 2.75E-01 0.00E+00 7.91E+00 0.00 1.00 3 - 9 1.92E-01 3.37E-01 2.69E-01 0.00E+00 6.89E+00 0.00 1.00 3 - 10 1.38E-01 4.39E-01 2.58E-01 0.00E+00 3.32E+00 0.00 1.00 3 - 11 1.23E-01 2.64E-01 2.11E-01 0.00E+00 7.08E+00 0.00 1.00 3 - 12 7.90E-02 3.24E-01 1.65E-01 0.00E+00 4.08E+00 0.00 1.00 3 - 13 6.03E-02 2.24E-01 1.49E-01 0.00E+00 6.11E+00 0.00 1.00 3 - 14 2.79E-02 2.04E-01 9.19E-02 0.00E+00 5.67E+00 0.00 1.00 3 - 15 8.30E-03 1.47E-01 6.13E-02 0.00E+00 7.20E+00 0.00 1.00 3 - 16 2.35E-03 1.05E-01 2.86E-02 0.00E+00 9.72E+00 0.00 1.00 3 - 17 3.01E-06 5.58E-03 1.55E-03 0.00E+00 1.79E+02 0.00 1.00 3 - 18 1.99E-05 5.24E-04 2.16E-04 0.00E+00 1.98E+03 0.00 1.00 3 - 19 1.49E-05 3.70E-03 6.87E-04 0.00E+00 2.71E+02 0.00 1.00 3 - 20 1.42E-02 3.38E-02 2.22E-02 0.00E+00 5.10E+01 0.00 1.00 3 - 21 9.23E-04 6.11E-03 2.65E-03 0.00E+00 1.93E+02 0.00 1.00 3 - 22 7.17E-06 2.12E-03 5.29E-04 0.00E+00 4.73E+02 0.00 1.00 3 - 23 1.19E-02 2.92E-02 1.88E-02 0.00E+00 5.78E+01 0.00 1.00 3 - 24 7.56E-06 3.78E-04 1.04E-04 0.00E+00 2.70E+03 0.00 1.00 3 - 25 3.24E-04 2.42E-03 1.01E-03 0.00E+00 4.78E+02 0.00 1.00 3 - 26 4.38E-03 1.39E-02 8.12E-03 0.00E+00 1.05E+02 0.00 1.00 3 - 27 2.47E-04 2.44E-03 8.54E-04 0.00E+00 4.55E+02 0.00 1.00 3 -------------------------------------------------------------------------------- -Scaling data for symmetry functions element O : -------------------------------------------------------------------------------- - ind min max mean sigma sf Smin Smax t -------------------------------------------------------------------------------- - 1 6.94E-01 1.10E+00 8.90E-01 0.00E+00 2.48E+00 0.00 1.00 3 - 2 5.45E-02 2.05E-01 1.28E-01 0.00E+00 6.66E+00 0.00 1.00 3 - 3 6.41E-01 9.93E-01 8.12E-01 0.00E+00 2.84E+00 0.00 1.00 3 - 4 3.89E-02 1.58E-01 9.77E-02 0.00E+00 8.37E+00 0.00 1.00 3 - 5 5.52E-01 8.21E-01 6.81E-01 0.00E+00 3.72E+00 0.00 1.00 3 - 6 1.85E-02 9.30E-02 5.38E-02 0.00E+00 1.34E+01 0.00 1.00 3 - 7 4.57E-01 6.67E-01 5.50E-01 0.00E+00 4.76E+00 0.00 1.00 3 - 8 6.11E-03 4.23E-02 2.24E-02 0.00E+00 2.77E+01 0.00 1.00 3 - 9 4.37E-01 6.65E-01 5.38E-01 0.00E+00 4.38E+00 0.00 1.00 3 - 10 2.91E-02 1.67E-01 9.41E-02 0.00E+00 7.25E+00 0.00 1.00 3 - 11 3.21E-01 5.14E-01 4.22E-01 0.00E+00 5.18E+00 0.00 1.00 3 - 12 1.54E-02 1.37E-01 6.98E-02 0.00E+00 8.21E+00 0.00 1.00 3 - 13 1.97E-01 4.09E-01 2.98E-01 0.00E+00 4.72E+00 0.00 1.00 3 - 14 4.54E-03 1.00E-01 4.13E-02 0.00E+00 1.04E+01 0.00 1.00 3 - 15 5.00E-02 2.46E-01 1.23E-01 0.00E+00 5.09E+00 0.00 1.00 3 - 16 1.29E-04 4.20E-02 1.14E-02 0.00E+00 2.39E+01 0.00 1.00 3 - 17 9.81E-06 4.48E-04 1.70E-04 0.00E+00 2.28E+03 0.00 1.00 3 - 18 1.93E-03 1.78E-02 8.60E-03 0.00E+00 6.32E+01 0.00 1.00 3 - 19 2.33E-03 1.04E-02 5.88E-03 0.00E+00 1.23E+02 0.00 1.00 3 - 20 9.56E-04 1.06E-02 3.17E-03 0.00E+00 1.04E+02 0.00 1.00 3 - 21 7.04E-03 2.24E-02 1.29E-02 0.00E+00 6.51E+01 0.00 1.00 3 - 22 1.89E-05 4.71E-04 1.54E-04 0.00E+00 2.21E+03 0.00 1.00 3 - 23 4.52E-03 1.56E-02 8.55E-03 0.00E+00 9.02E+01 0.00 1.00 3 - 24 3.79E-04 5.67E-03 2.38E-03 0.00E+00 1.89E+02 0.00 1.00 3 - 25 2.69E-03 9.40E-03 5.67E-03 0.00E+00 1.49E+02 0.00 1.00 3 - 26 1.50E-03 6.70E-03 3.47E-03 0.00E+00 1.93E+02 0.00 1.00 3 -------------------------------------------------------------------------------- -******************************************************************************* - -*** SETUP: SYMMETRY FUNCTION STATISTICS *************************************** - -Equal symmetry function statistics for all elements. -Collect min/max/mean/sigma : 0 -Collect extrapolation warnings : 1 -Write extrapolation warnings immediately to stderr: 0 -Halt on any extrapolation warning : 0 -******************************************************************************* - -*** SETUP: NEURAL NETWORK WEIGHTS ********************************************* - -Electronegativity weight file name format: nnp-data/weightse.%03zu.data -Setting weights for element H from file: nnp-data/weightse.001.data -Setting weights for element O from file: nnp-data/weightse.008.data -Short range weight file name format: nnp-data/weights.%03zu.data -Setting weights for element H from file: nnp-data/weights.001.data -Setting weights for element O from file: nnp-data/weights.008.data -******************************************************************************* - -*** SETUP: LAMMPS INTERFACE *************************************************** - -Individual extrapolation warnings will not be shown. -Extrapolation warning summary will be shown every 10 timesteps. -The simulation will be stopped when 1000000 extrapolation warnings are exceeded. -Extrapolation warnings are accumulated over all time steps. -------------------------------------------------------------------------------- -CAUTION: If the LAMMPS unit system differs from the one used - during NN training, appropriate conversion factors - must be provided (see keywords cflength and cfenergy). - -Length unit conversion factor: 1.8897261327999999E+00 -Energy unit conversion factor: 3.6749325399999998E-02 - -Checking consistency of cutoff radii (in LAMMPS units): -LAMMPS Cutoff (via pair_coeff) : 8.010E+00 -Maximum symmetry function cutoff: 4.233E+00 -!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! -WARNING: Potential length units mismatch! -!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! -------------------------------------------------------------------------------- -Element mapping string from LAMMPS to n2p2: "1:H,2:O" - -CAUTION: Please ensure that this mapping between LAMMPS - atom types and NNP elements is consistent: - ---------------------------- -LAMMPS type | NNP element ---------------------------- - 1 <-> H ( 1) - 2 <-> O ( 8) ---------------------------- - -NNP setup for LAMMPS completed. -******************************************************************************* -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 8.01 - ghost atom cutoff = 8.01 - binsize = 4.005, bins = 5 5 5 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair nnp, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard - (2) fix nnp, perpetual - attributes: full, newton off, ghost - pair build: full/bin/ghost - stencil: full/ghost/bin/3d - bin: standard -Atom 0 ( O) chi: 1.32744350E+00 -Atom 1 ( H) chi: -2.34154430E+00 -Atom 2 ( H) chi: -2.47544439E+00 -Atom 3 ( O) chi: 1.37054573E+00 -Atom 4 ( H) chi: -2.38041261E+00 -Atom 5 ( H) chi: -2.68788187E+00 -Atom 6 ( O) chi: 7.83265412E-01 -Atom 7 ( H) chi: -2.39782316E+00 -Atom 8 ( H) chi: -2.10666442E+00 -Atom 9 ( O) chi: 1.37651319E+00 -Atom 10 ( H) chi: -2.82342306E+00 -Atom 11 ( H) chi: -2.45968247E+00 -Atom 12 ( O) chi: 1.57788880E+00 -Atom 13 ( H) chi: -2.63492101E+00 -Atom 14 ( H) chi: -2.35496629E+00 -Atom 15 ( O) chi: 1.83844024E+00 -Atom 16 ( H) chi: -2.55933146E+00 -Atom 17 ( H) chi: -2.53238022E+00 -Atom 18 ( O) chi: 1.77039513E+00 -Atom 19 ( H) chi: -2.49117519E+00 -Atom 20 ( H) chi: -2.42597796E+00 -Atom 21 ( O) chi: 1.49996979E+00 -Atom 22 ( H) chi: -2.70470146E+00 -Atom 23 ( H) chi: -2.60024499E+00 -Atom 24 ( O) chi: 1.52430839E+00 -Atom 25 ( H) chi: -2.53497556E+00 -Atom 26 ( H) chi: -2.27618087E+00 -Atom 27 ( O) chi: 1.99229517E+00 -Atom 28 ( H) chi: -2.52750267E+00 -Atom 29 ( H) chi: -2.69086858E+00 -Atom 30 ( O) chi: 1.63498189E+00 -Atom 31 ( H) chi: -2.44051600E+00 -Atom 32 ( H) chi: -2.57291983E+00 -Atom 33 ( O) chi: 1.15902315E+00 -Atom 34 ( H) chi: -2.79320027E+00 -Atom 35 ( H) chi: -2.85239673E+00 -Atom 36 ( O) chi: 1.73691753E+00 -Atom 37 ( H) chi: -2.59356329E+00 -Atom 38 ( H) chi: -2.66531701E+00 -Atom 39 ( O) chi: 1.66822440E+00 -Atom 40 ( H) chi: -2.28076067E+00 -Atom 41 ( H) chi: -2.58138799E+00 -Atom 42 ( O) chi: 1.36577003E+00 -Atom 43 ( H) chi: -2.09380089E+00 -Atom 44 ( H) chi: -2.80293938E+00 -Atom 45 ( O) chi: 1.24256450E+00 -Atom 46 ( H) chi: -2.48110746E+00 -Atom 47 ( H) chi: -2.23923531E+00 -Atom 48 ( O) chi: 1.45168712E+00 -Atom 49 ( H) chi: -2.28442707E+00 -Atom 50 ( H) chi: -2.70441738E+00 -Atom 51 ( O) chi: 1.17996546E+00 -Atom 52 ( H) chi: -2.28543051E+00 -Atom 53 ( H) chi: -2.24494421E+00 -Atom 54 ( O) chi: 1.52312032E+00 -Atom 55 ( H) chi: -1.62800140E+00 -Atom 56 ( H) chi: -2.67816817E+00 -Atom 57 ( O) chi: 1.81049726E+00 -Atom 58 ( H) chi: -2.66962572E+00 -Atom 59 ( H) chi: -2.60151640E+00 -Atom 60 ( O) chi: 1.83655501E+00 -Atom 61 ( H) chi: -2.57983061E+00 -Atom 62 ( H) chi: -2.67347795E+00 -Atom 63 ( O) chi: 1.22388362E+00 -Atom 64 ( H) chi: -2.52125112E+00 -Atom 65 ( H) chi: -2.62908685E+00 -Atom 66 ( O) chi: 1.62044249E+00 -Atom 67 ( H) chi: -2.54439906E+00 -Atom 68 ( H) chi: -2.61889185E+00 -Atom 69 ( O) chi: 1.44135771E+00 -Atom 70 ( H) chi: -2.76799645E+00 -Atom 71 ( H) chi: -2.72812341E+00 -Atom 72 ( O) chi: 1.06057300E+00 -Atom 73 ( H) chi: -2.58593549E+00 -Atom 74 ( H) chi: -2.66855962E+00 -Atom 75 ( O) chi: 1.03873264E+00 -Atom 76 ( H) chi: -2.35153158E+00 -Atom 77 ( H) chi: -2.41127796E+00 -Atom 78 ( O) chi: 1.43790473E+00 -Atom 79 ( H) chi: -2.58881450E+00 -Atom 80 ( H) chi: -2.57083773E+00 -Atom 81 ( O) chi: 1.44830800E+00 -Atom 82 ( H) chi: -2.25093383E+00 -Atom 83 ( H) chi: -2.63552078E+00 -Atom 84 ( O) chi: 1.56517723E+00 -Atom 85 ( H) chi: -2.31676584E+00 -Atom 86 ( H) chi: -2.75408485E+00 -Atom 87 ( O) chi: 1.43166972E+00 -Atom 88 ( H) chi: -2.50098594E+00 -Atom 89 ( H) chi: -2.04761468E+00 -Atom 90 ( O) chi: 1.11663179E+00 -Atom 91 ( H) chi: -2.57072029E+00 -Atom 92 ( H) chi: -2.57169583E+00 -Atom 93 ( O) chi: 8.98411176E-01 -Atom 94 ( H) chi: -2.48626581E+00 -Atom 95 ( H) chi: -2.87106601E+00 -Atom 96 ( O) chi: 1.71115290E+00 -Atom 97 ( H) chi: -2.82570312E+00 -Atom 98 ( H) chi: -2.29977513E+00 -Atom 99 ( O) chi: 1.34376056E+00 -Atom 100 ( H) chi: -2.45181357E+00 -Atom 101 ( H) chi: -2.63918328E+00 -Atom 102 ( O) chi: 1.24628458E+00 -Atom 103 ( H) chi: -2.76876738E+00 -Atom 104 ( H) chi: -2.31260960E+00 -Atom 105 ( O) chi: 1.55170688E+00 -Atom 106 ( H) chi: -2.64019765E+00 -Atom 107 ( H) chi: -2.60127303E+00 -Atom 108 ( O) chi: 1.42217709E+00 -Atom 109 ( H) chi: -2.62962503E+00 -Atom 110 ( H) chi: -2.48878831E+00 -Atom 111 ( O) chi: 1.85764037E+00 -Atom 112 ( H) chi: -2.54250015E+00 -Atom 113 ( H) chi: -2.73154287E+00 -Atom 114 ( O) chi: 1.39854181E+00 -Atom 115 ( H) chi: -2.35124535E+00 -Atom 116 ( H) chi: -2.65203496E+00 -Atom 117 ( O) chi: 5.91677981E-01 -Atom 118 ( H) chi: -2.35744666E+00 -Atom 119 ( H) chi: -1.83556477E+00 -Atom 120 ( O) chi: 1.76539151E+00 -Atom 121 ( H) chi: -2.45013524E+00 -Atom 122 ( H) chi: -2.39960049E+00 -Atom 123 ( O) chi: 1.39743705E+00 -Atom 124 ( H) chi: -2.65928967E+00 -Atom 125 ( H) chi: -2.76473685E+00 -Atom 126 ( O) chi: 8.64268127E-01 -Atom 127 ( H) chi: -2.29272308E+00 -Atom 128 ( H) chi: -2.54823880E+00 -Atom 129 ( O) chi: 1.50911825E+00 -Atom 130 ( H) chi: -2.29827355E+00 -Atom 131 ( H) chi: -2.54767822E+00 -Atom 132 ( O) chi: 1.30165556E+00 -Atom 133 ( H) chi: -2.78269307E+00 -Atom 134 ( H) chi: -2.36302368E+00 -Atom 135 ( O) chi: 1.00898811E+00 -Atom 136 ( H) chi: -2.81691626E+00 -Atom 137 ( H) chi: -2.41438622E+00 -Atom 138 ( O) chi: 1.62358869E+00 -Atom 139 ( H) chi: -2.16263553E+00 -Atom 140 ( H) chi: -2.69933392E+00 -Atom 141 ( O) chi: 1.37323082E+00 -Atom 142 ( H) chi: -2.42106810E+00 -Atom 143 ( H) chi: -2.37214375E+00 -Atom 144 ( O) chi: 1.48317723E+00 -Atom 145 ( H) chi: -2.31835571E+00 -Atom 146 ( H) chi: -2.26282990E+00 -Atom 147 ( O) chi: 1.43036242E+00 -Atom 148 ( H) chi: -2.69603208E+00 -Atom 149 ( H) chi: -2.32186308E+00 -Atom 150 ( O) chi: 1.01916117E+00 -Atom 151 ( H) chi: -2.79824562E+00 -Atom 152 ( H) chi: -2.92134805E+00 -Atom 153 ( O) chi: 1.25527057E+00 -Atom 154 ( H) chi: -2.41015064E+00 -Atom 155 ( H) chi: -2.69773128E+00 -Atom 156 ( O) chi: 1.31441748E+00 -Atom 157 ( H) chi: -2.69099699E+00 -Atom 158 ( H) chi: -2.74433916E+00 -Atom 159 ( O) chi: 1.34746909E+00 -Atom 160 ( H) chi: -2.40114562E+00 -Atom 161 ( H) chi: -2.63583669E+00 -Atom 162 ( O) chi: 1.85309618E+00 -Atom 163 ( H) chi: -2.03462403E+00 -Atom 164 ( H) chi: -2.51914645E+00 -Atom 165 ( O) chi: 9.32046162E-01 -Atom 166 ( H) chi: -2.68941941E+00 -Atom 167 ( H) chi: -2.32595327E+00 -Atom 168 ( O) chi: 1.49683279E+00 -Atom 169 ( H) chi: -2.28863018E+00 -Atom 170 ( H) chi: -2.73102596E+00 -Atom 171 ( O) chi: 1.64115592E+00 -Atom 172 ( H) chi: -2.75068731E+00 -Atom 173 ( H) chi: -2.28263445E+00 -Atom 174 ( O) chi: 1.76189743E+00 -Atom 175 ( H) chi: -2.21728393E+00 -Atom 176 ( H) chi: -2.22926686E+00 -Atom 177 ( O) chi: 1.15379861E+00 -Atom 178 ( H) chi: -2.93455851E+00 -Atom 179 ( H) chi: -2.68103644E+00 -Atom 180 ( O) chi: 1.85048698E+00 -Atom 181 ( H) chi: -2.59804022E+00 -Atom 182 ( H) chi: -2.43128805E+00 -Atom 183 ( O) chi: 1.70376019E+00 -Atom 184 ( H) chi: -2.61249104E+00 -Atom 185 ( H) chi: -2.51564986E+00 -Atom 186 ( O) chi: 1.06675874E+00 -Atom 187 ( H) chi: -2.95999867E+00 -Atom 188 ( H) chi: -2.78307501E+00 -Atom 189 ( O) chi: 1.14027052E+00 -Atom 190 ( H) chi: -2.50685368E+00 -Atom 191 ( H) chi: -2.53012096E+00 -Atom 192 ( O) chi: 1.26093778E+00 -Atom 193 ( H) chi: -2.61117206E+00 -Atom 194 ( H) chi: -2.48874199E+00 -Atom 195 ( O) chi: 1.47996794E+00 -Atom 196 ( H) chi: -2.65961548E+00 -Atom 197 ( H) chi: -2.47502721E+00 -Atom 198 ( O) chi: 1.04061268E+00 -Atom 199 ( H) chi: -2.44248781E+00 -Atom 200 ( H) chi: -2.72608824E+00 -Atom 201 ( O) chi: 1.35379866E+00 -Atom 202 ( H) chi: -2.54881545E+00 -Atom 203 ( H) chi: -2.64787318E+00 -Atom 204 ( O) chi: 8.62888425E-01 -Atom 205 ( H) chi: -2.47996066E+00 -Atom 206 ( H) chi: -2.42308589E+00 -Atom 207 ( O) chi: 1.56703529E+00 -Atom 208 ( H) chi: -2.37064548E+00 -Atom 209 ( H) chi: -2.53747029E+00 -Atom 210 ( O) chi: 1.29731775E+00 -Atom 211 ( H) chi: -2.53273201E+00 -Atom 212 ( H) chi: -2.66563240E+00 -Atom 213 ( O) chi: 1.04047238E+00 -Atom 214 ( H) chi: -2.32675127E+00 -Atom 215 ( H) chi: -2.69157033E+00 -Atom 216 ( O) chi: 1.74623317E+00 -Atom 217 ( H) chi: -2.30840928E+00 -Atom 218 ( H) chi: -2.51086107E+00 -Atom 219 ( O) chi: 1.74647008E+00 -Atom 220 ( H) chi: -2.43687830E+00 -Atom 221 ( H) chi: -2.58793022E+00 -Atom 222 ( O) chi: 1.35836969E+00 -Atom 223 ( H) chi: -2.15695767E+00 -Atom 224 ( H) chi: -2.81633633E+00 -Atom 225 ( O) chi: 1.69869523E+00 -Atom 226 ( H) chi: -2.33656834E+00 -Atom 227 ( H) chi: -2.32074904E+00 -Atom 228 ( O) chi: 1.36270241E+00 -Atom 229 ( H) chi: -2.63599457E+00 -Atom 230 ( H) chi: -2.77409068E+00 -Atom 231 ( O) chi: 1.71436550E+00 -Atom 232 ( H) chi: -2.43756528E+00 -Atom 233 ( H) chi: -2.66602886E+00 -Atom 234 ( O) chi: 1.83071413E+00 -Atom 235 ( H) chi: -2.13660231E+00 -Atom 236 ( H) chi: -2.32732203E+00 -Atom 237 ( O) chi: 1.65032252E+00 -Atom 238 ( H) chi: -2.49156891E+00 -Atom 239 ( H) chi: -2.51383084E+00 -Atom 240 ( O) chi: 1.34923990E+00 -Atom 241 ( H) chi: -2.34514235E+00 -Atom 242 ( H) chi: -2.30908548E+00 -Atom 243 ( O) chi: 9.71807036E-01 -Atom 244 ( H) chi: -2.63739634E+00 -Atom 245 ( H) chi: -2.25171754E+00 -Atom 246 ( O) chi: 9.61500491E-01 -Atom 247 ( H) chi: -2.19820009E+00 -Atom 248 ( H) chi: -2.66095276E+00 -Atom 249 ( O) chi: 1.52774773E+00 -Atom 250 ( H) chi: -2.49471454E+00 -Atom 251 ( H) chi: -2.41863043E+00 -Atom 252 ( O) chi: 1.51195072E+00 -Atom 253 ( H) chi: -2.26908836E+00 -Atom 254 ( H) chi: -2.73387850E+00 -Atom 255 ( O) chi: 9.25685456E-01 -Atom 256 ( H) chi: -2.26610614E+00 -Atom 257 ( H) chi: -2.66276546E+00 -Atom 258 ( O) chi: 1.47489274E+00 -Atom 259 ( H) chi: -2.49984788E+00 -Atom 260 ( H) chi: -2.61888462E+00 -Atom 261 ( O) chi: 1.54874275E+00 -Atom 262 ( H) chi: -2.17919514E+00 -Atom 263 ( H) chi: -2.73896597E+00 -Atom 264 ( O) chi: 1.78661459E+00 -Atom 265 ( H) chi: -2.42222421E+00 -Atom 266 ( H) chi: -2.45433821E+00 -Atom 267 ( O) chi: 1.57713448E+00 -Atom 268 ( H) chi: -2.53208105E+00 -Atom 269 ( H) chi: -2.58106326E+00 -Atom 270 ( O) chi: 1.47465849E+00 -Atom 271 ( H) chi: -2.49771269E+00 -Atom 272 ( H) chi: -2.29259544E+00 -Atom 273 ( O) chi: 1.50296735E+00 -Atom 274 ( H) chi: -2.53179862E+00 -Atom 275 ( H) chi: -2.37418080E+00 -Atom 276 ( O) chi: 9.08766310E-01 -Atom 277 ( H) chi: -2.76948356E+00 -Atom 278 ( H) chi: -2.62560593E+00 -Atom 279 ( O) chi: 1.81907961E+00 -Atom 280 ( H) chi: -2.08086150E+00 -Atom 281 ( H) chi: -2.45480127E+00 -Atom 282 ( O) chi: 9.01561897E-01 -Atom 283 ( H) chi: -2.70333859E+00 -Atom 284 ( H) chi: -2.68898661E+00 -Atom 285 ( O) chi: 1.71895159E+00 -Atom 286 ( H) chi: -2.51419705E+00 -Atom 287 ( H) chi: -2.25917995E+00 -Atom 288 ( O) chi: 1.55816314E+00 -Atom 289 ( H) chi: -2.67303716E+00 -Atom 290 ( H) chi: -2.67079070E+00 -Atom 291 ( O) chi: 1.54543252E+00 -Atom 292 ( H) chi: -1.99990695E+00 -Atom 293 ( H) chi: -2.30012734E+00 -Atom 294 ( O) chi: 1.48755312E+00 -Atom 295 ( H) chi: -2.44240340E+00 -Atom 296 ( H) chi: -2.77139163E+00 -Atom 297 ( O) chi: 1.41639868E+00 -Atom 298 ( H) chi: -2.42909665E+00 -Atom 299 ( H) chi: -2.52285496E+00 -Atom 300 ( O) chi: 1.26617131E+00 -Atom 301 ( H) chi: -2.34377333E+00 -Atom 302 ( H) chi: -2.05952071E+00 -Atom 303 ( O) chi: 1.02860655E+00 -Atom 304 ( H) chi: -2.31694496E+00 -Atom 305 ( H) chi: -2.19784708E+00 -Atom 306 ( O) chi: 1.63326828E+00 -Atom 307 ( H) chi: -2.44769277E+00 -Atom 308 ( H) chi: -2.19998762E+00 -Atom 309 ( O) chi: 9.39732871E-01 -Atom 310 ( H) chi: -2.85674015E+00 -Atom 311 ( H) chi: -2.44458714E+00 -Atom 312 ( O) chi: 1.00790220E+00 -Atom 313 ( H) chi: -2.37474232E+00 -Atom 314 ( H) chi: -2.58572049E+00 -Atom 315 ( O) chi: 1.45787992E+00 -Atom 316 ( H) chi: -2.30834552E+00 -Atom 317 ( H) chi: -2.31734960E+00 -Atom 318 ( O) chi: 1.88761981E+00 -Atom 319 ( H) chi: -2.49363696E+00 -Atom 320 ( H) chi: -2.34540419E+00 -Atom 321 ( O) chi: 1.61223057E+00 -Atom 322 ( H) chi: -2.50737308E+00 -Atom 323 ( H) chi: -2.31589646E+00 -Atom 324 ( O) chi: 1.34427343E+00 -Atom 325 ( H) chi: -2.66629645E+00 -Atom 326 ( H) chi: -2.42422974E+00 -Atom 327 ( O) chi: 1.14431967E+00 -Atom 328 ( H) chi: -2.57947461E+00 -Atom 329 ( H) chi: -2.39142387E+00 -Atom 330 ( O) chi: 1.53000095E+00 -Atom 331 ( H) chi: -2.80070866E+00 -Atom 332 ( H) chi: -2.35334825E+00 -Atom 333 ( O) chi: 1.28593937E+00 -Atom 334 ( H) chi: -2.28513315E+00 -Atom 335 ( H) chi: -2.71057228E+00 -Atom 336 ( O) chi: 1.46270067E+00 -Atom 337 ( H) chi: -2.54851169E+00 -Atom 338 ( H) chi: -2.72833209E+00 -Atom 339 ( O) chi: 1.14842983E+00 -Atom 340 ( H) chi: -2.17243127E+00 -Atom 341 ( H) chi: -2.79630829E+00 -Atom 342 ( O) chi: 1.25696850E+00 -Atom 343 ( H) chi: -2.36453780E+00 -Atom 344 ( H) chi: -2.32308865E+00 -Atom 345 ( O) chi: 1.60020280E+00 -Atom 346 ( H) chi: -2.40460304E+00 -Atom 347 ( H) chi: -2.40578276E+00 -Atom 348 ( O) chi: 1.32854320E+00 -Atom 349 ( H) chi: -2.58534785E+00 -Atom 350 ( H) chi: -2.80772433E+00 -Atom 351 ( O) chi: 1.12976453E+00 -Atom 352 ( H) chi: -2.71083530E+00 -Atom 353 ( H) chi: -2.21643628E+00 -Atom 354 ( O) chi: 1.48643897E+00 -Atom 355 ( H) chi: -2.41419508E+00 -Atom 356 ( H) chi: -2.05483676E+00 -Atom 357 ( O) chi: 1.36000602E+00 -Atom 358 ( H) chi: -2.46263590E+00 -Atom 359 ( H) chi: -2.31070553E+00 -Atom 360 ( O) chi: 1.53276022E+00 -Atom 361 ( H) chi: -2.52636862E+00 -Atom 362 ( H) chi: -2.54304526E+00 -Atom 363 ( O) chi: 1.86236501E+00 -Atom 364 ( H) chi: -2.51686843E+00 -Atom 365 ( H) chi: -2.41942470E+00 -Atom 366 ( O) chi: 1.43399182E+00 -Atom 367 ( H) chi: -2.68806868E+00 -Atom 368 ( H) chi: -2.30073226E+00 -Atom 369 ( O) chi: 1.14839348E+00 -Atom 370 ( H) chi: -2.45132489E+00 -Atom 371 ( H) chi: -2.72428151E+00 -Atom 372 ( O) chi: 1.12501785E+00 -Atom 373 ( H) chi: -2.78334160E+00 -Atom 374 ( H) chi: -2.64955121E+00 -Atom 375 ( O) chi: 1.47639082E+00 -Atom 376 ( H) chi: -2.64436444E+00 -Atom 377 ( H) chi: -2.45184708E+00 -Atom 378 ( O) chi: 1.72404512E+00 -Atom 379 ( H) chi: -2.63924415E+00 -Atom 380 ( H) chi: -2.62278970E+00 -Atom 381 ( O) chi: 1.90017696E+00 -Atom 382 ( H) chi: -2.60559120E+00 -Atom 383 ( H) chi: -2.15796164E+00 -Atom 384 ( O) chi: 1.57341338E+00 -Atom 385 ( H) chi: -2.50051609E+00 -Atom 386 ( H) chi: -2.58283551E+00 -Atom 387 ( O) chi: 1.74000652E+00 -Atom 388 ( H) chi: -2.44704028E+00 -Atom 389 ( H) chi: -2.30352161E+00 -Atom 390 ( O) chi: 1.00240332E+00 -Atom 391 ( H) chi: -2.33330677E+00 -Atom 392 ( H) chi: -2.57672689E+00 -Atom 393 ( O) chi: 1.58165335E+00 -Atom 394 ( H) chi: -2.58201998E+00 -Atom 395 ( H) chi: -2.38455400E+00 -Atom 396 ( O) chi: 1.30038469E+00 -Atom 397 ( H) chi: -2.64535872E+00 -Atom 398 ( H) chi: -2.70221535E+00 -Atom 399 ( O) chi: 1.47514029E+00 -Atom 400 ( H) chi: -2.38673608E+00 -Atom 401 ( H) chi: -2.71873847E+00 -Atom 402 ( O) chi: 1.11612501E+00 -Atom 403 ( H) chi: -2.80884642E+00 -Atom 404 ( H) chi: -2.60673216E+00 -Atom 405 ( O) chi: 1.34083509E+00 -Atom 406 ( H) chi: -2.23509385E+00 -Atom 407 ( H) chi: -2.68094944E+00 -Atom 408 ( O) chi: 1.31285393E+00 -Atom 409 ( H) chi: -2.33923091E+00 -Atom 410 ( H) chi: -2.56659500E+00 -Atom 411 ( O) chi: 1.48594715E+00 -Atom 412 ( H) chi: -2.25872236E+00 -Atom 413 ( H) chi: -2.61418741E+00 -Atom 414 ( O) chi: 1.32994657E+00 -Atom 415 ( H) chi: -2.43022490E+00 -Atom 416 ( H) chi: -2.45800461E+00 -Atom 417 ( O) chi: 1.51611543E+00 -Atom 418 ( H) chi: -2.40572669E+00 -Atom 419 ( H) chi: -2.56123999E+00 -Atom 420 ( O) chi: 1.46605955E+00 -Atom 421 ( H) chi: -2.55701348E+00 -Atom 422 ( H) chi: -2.46554050E+00 -Atom 423 ( O) chi: 1.52651797E+00 -Atom 424 ( H) chi: -2.11960351E+00 -Atom 425 ( H) chi: -2.63325717E+00 -Atom 426 ( O) chi: 1.62636328E+00 -Atom 427 ( H) chi: -2.38936032E+00 -Atom 428 ( H) chi: -2.42473348E+00 -Atom 429 ( O) chi: 1.44231420E+00 -Atom 430 ( H) chi: -2.66501399E+00 -Atom 431 ( H) chi: -2.44678936E+00 -Atom 432 ( O) chi: 1.63699990E+00 -Atom 433 ( H) chi: -2.48577061E+00 -Atom 434 ( H) chi: -2.50909996E+00 -Atom 435 ( O) chi: 1.42190472E+00 -Atom 436 ( H) chi: -2.61313866E+00 -Atom 437 ( H) chi: -2.62817882E+00 -Atom 438 ( O) chi: 1.28763713E+00 -Atom 439 ( H) chi: -2.51223445E+00 -Atom 440 ( H) chi: -2.47638484E+00 -Atom 441 ( O) chi: 9.44021925E-01 -Atom 442 ( H) chi: -2.91553187E+00 -Atom 443 ( H) chi: -2.57036038E+00 -Atom 444 ( O) chi: 1.74157127E+00 -Atom 445 ( H) chi: -2.54710879E+00 -Atom 446 ( H) chi: -2.34636700E+00 -Atom 447 ( O) chi: 1.19343707E+00 -Atom 448 ( H) chi: -2.69233658E+00 -Atom 449 ( H) chi: -2.61318894E+00 -Atom 450 ( O) chi: 1.60967278E+00 -Atom 451 ( H) chi: -2.42270517E+00 -Atom 452 ( H) chi: -2.49008232E+00 -Atom 453 ( O) chi: 1.16721377E+00 -Atom 454 ( H) chi: -2.49633369E+00 -Atom 455 ( H) chi: -2.57967608E+00 -Atom 456 ( O) chi: 1.44006445E+00 -Atom 457 ( H) chi: -2.44095596E+00 -Atom 458 ( H) chi: -2.47094723E+00 -Atom 459 ( O) chi: 1.35065725E+00 -Atom 460 ( H) chi: -2.60441886E+00 -Atom 461 ( H) chi: -2.58976123E+00 -Atom 462 ( O) chi: 1.82450265E+00 -Atom 463 ( H) chi: -2.49241190E+00 -Atom 464 ( H) chi: -1.93148816E+00 -Atom 465 ( O) chi: 1.32238340E+00 -Atom 466 ( H) chi: -2.81987833E+00 -Atom 467 ( H) chi: -2.54169373E+00 -Atom 468 ( O) chi: 1.59042287E+00 -Atom 469 ( H) chi: -2.15772582E+00 -Atom 470 ( H) chi: -2.51698154E+00 -Atom 471 ( O) chi: 1.60194068E+00 -Atom 472 ( H) chi: -2.31998862E+00 -Atom 473 ( H) chi: -2.44477207E+00 -Atom 474 ( O) chi: 1.62356295E+00 -Atom 475 ( H) chi: -2.49356671E+00 -Atom 476 ( H) chi: -2.43303022E+00 -Atom 477 ( O) chi: 1.39075579E+00 -Atom 478 ( H) chi: -2.70334993E+00 -Atom 479 ( H) chi: -2.57186746E+00 -Atom 480 ( O) chi: 1.29436136E+00 -Atom 481 ( H) chi: -2.61102688E+00 -Atom 482 ( H) chi: -2.24470010E+00 -Atom 483 ( O) chi: 1.63069406E+00 -Atom 484 ( H) chi: -2.28250398E+00 -Atom 485 ( H) chi: -2.51415690E+00 -Atom 486 ( O) chi: 1.29837728E+00 -Atom 487 ( H) chi: -2.32881016E+00 -Atom 488 ( H) chi: -2.76994093E+00 -Atom 489 ( O) chi: 1.46320393E+00 -Atom 490 ( H) chi: -2.24277649E+00 -Atom 491 ( H) chi: -2.56612144E+00 -Atom 492 ( O) chi: 1.48096134E+00 -Atom 493 ( H) chi: -2.46204973E+00 -Atom 494 ( H) chi: -2.07443367E+00 -Atom 495 ( O) chi: 1.67423054E+00 -Atom 496 ( H) chi: -2.40871539E+00 -Atom 497 ( H) chi: -2.14026363E+00 -Atom 498 ( O) chi: 8.85541838E-01 -Atom 499 ( H) chi: -2.34064954E+00 -Atom 500 ( H) chi: -2.20636235E+00 -Atom 501 ( O) chi: 1.09415576E+00 -Atom 502 ( H) chi: -2.89143770E+00 -Atom 503 ( H) chi: -2.68291579E+00 -Atom 504 ( O) chi: 1.26296103E+00 -Atom 505 ( H) chi: -2.64230471E+00 -Atom 506 ( H) chi: -2.46672479E+00 -Atom 507 ( O) chi: 1.58415111E+00 -Atom 508 ( H) chi: -2.36924045E+00 -Atom 509 ( H) chi: -2.56343838E+00 -Atom 510 ( O) chi: 1.44038489E+00 -Atom 511 ( H) chi: -2.74038520E+00 -Atom 512 ( H) chi: -2.65508917E+00 -Atom 513 ( O) chi: 1.60838514E+00 -Atom 514 ( H) chi: -2.41245189E+00 -Atom 515 ( H) chi: -2.18394665E+00 -Atom 516 ( O) chi: 1.68747698E+00 -Atom 517 ( H) chi: -2.27127087E+00 -Atom 518 ( H) chi: -2.47993434E+00 -Atom 519 ( O) chi: 8.10561381E-01 -Atom 520 ( H) chi: -2.31059320E+00 -Atom 521 ( H) chi: -2.65806416E+00 -Atom 522 ( O) chi: 1.60671647E+00 -Atom 523 ( H) chi: -2.67893280E+00 -Atom 524 ( H) chi: -2.28895908E+00 -Atom 525 ( O) chi: 1.51612752E+00 -Atom 526 ( H) chi: -2.50998289E+00 -Atom 527 ( H) chi: -2.31510046E+00 -Atom 528 ( O) chi: 8.85345151E-01 -Atom 529 ( H) chi: -2.62039633E+00 -Atom 530 ( H) chi: -2.70886233E+00 -Atom 531 ( O) chi: 1.91609207E+00 -Atom 532 ( H) chi: -2.43397631E+00 -Atom 533 ( H) chi: -2.65558000E+00 -Atom 534 ( O) chi: 1.45392620E+00 -Atom 535 ( H) chi: -2.66525879E+00 -Atom 536 ( H) chi: -2.59210301E+00 -Atom 537 ( O) chi: 1.14806590E+00 -Atom 538 ( H) chi: -2.28279280E+00 -Atom 539 ( H) chi: -2.42122608E+00 -Atom 540 ( O) chi: 1.19049257E+00 -Atom 541 ( H) chi: -2.52989709E+00 -Atom 542 ( H) chi: -2.76375763E+00 -Atom 543 ( O) chi: 8.62861155E-01 -Atom 544 ( H) chi: -2.24422542E+00 -Atom 545 ( H) chi: -2.15942795E+00 -Atom 546 ( O) chi: 1.24427389E+00 -Atom 547 ( H) chi: -2.68404184E+00 -Atom 548 ( H) chi: -2.70178974E+00 -Atom 549 ( O) chi: 1.61987408E+00 -Atom 550 ( H) chi: -1.96715117E+00 -Atom 551 ( H) chi: -2.60241903E+00 -Atom 552 ( O) chi: 1.67101542E+00 -Atom 553 ( H) chi: -2.51074393E+00 -Atom 554 ( H) chi: -2.41772580E+00 -Atom 555 ( O) chi: 1.36753262E+00 -Atom 556 ( H) chi: -2.09665334E+00 -Atom 557 ( H) chi: -2.52114890E+00 -Atom 558 ( O) chi: 4.45170631E-01 -Atom 559 ( H) chi: -2.29169868E+00 -Atom 560 ( H) chi: -2.57223451E+00 -Atom 561 ( O) chi: 1.38957554E+00 -Atom 562 ( H) chi: -2.34776745E+00 -Atom 563 ( H) chi: -2.55226650E+00 -Atom 564 ( O) chi: 9.00608019E-01 -Atom 565 ( H) chi: -2.40548126E+00 -Atom 566 ( H) chi: -2.90325925E+00 -Atom 567 ( O) chi: 1.58118846E+00 -Atom 568 ( H) chi: -2.17741392E+00 -Atom 569 ( H) chi: -2.32268788E+00 -Atom 570 ( O) chi: 7.42226083E-01 -Atom 571 ( H) chi: -2.71331405E+00 -Atom 572 ( H) chi: -2.54743085E+00 -Atom 573 ( O) chi: 1.54000141E+00 -Atom 574 ( H) chi: -2.51202836E+00 -Atom 575 ( H) chi: -2.12094118E+00 -Atom 576 ( O) chi: 1.40831843E+00 -Atom 577 ( H) chi: -2.19083384E+00 -Atom 578 ( H) chi: -2.29274428E+00 -Atom 579 ( O) chi: 1.22543658E+00 -Atom 580 ( H) chi: -2.76296004E+00 -Atom 581 ( H) chi: -2.49832041E+00 -Atom 582 ( O) chi: 1.36533042E+00 -Atom 583 ( H) chi: -2.28607046E+00 -Atom 584 ( H) chi: -2.67901452E+00 -Atom 585 ( O) chi: 1.14933593E+00 -Atom 586 ( H) chi: -2.29193134E+00 -Atom 587 ( H) chi: -2.66943745E+00 -Atom 588 ( O) chi: 1.57776505E+00 -Atom 589 ( H) chi: -2.47094447E+00 -Atom 590 ( H) chi: -2.74624357E+00 -Atom 591 ( O) chi: 1.62646909E+00 -Atom 592 ( H) chi: -2.62880215E+00 -Atom 593 ( H) chi: -2.04231074E+00 -Atom 594 ( O) chi: 1.73499095E+00 -Atom 595 ( H) chi: -2.32200446E+00 -Atom 596 ( H) chi: -2.22937275E+00 -Atom 597 ( O) chi: 1.40465068E+00 -Atom 598 ( H) chi: -2.44374291E+00 -Atom 599 ( H) chi: -2.45561119E+00 -Atom 600 ( O) chi: 1.81560539E+00 -Atom 601 ( H) chi: -2.19566931E+00 -Atom 602 ( H) chi: -2.36542605E+00 -Atom 603 ( O) chi: 9.67865773E-01 -Atom 604 ( H) chi: -2.95235713E+00 -Atom 605 ( H) chi: -2.61644123E+00 -Atom 606 ( O) chi: 1.64647830E+00 -Atom 607 ( H) chi: -2.39467083E+00 -Atom 608 ( H) chi: -2.39327321E+00 -Atom 609 ( O) chi: 1.27613121E+00 -Atom 610 ( H) chi: -2.55982543E+00 -Atom 611 ( H) chi: -2.16559164E+00 -Atom 612 ( O) chi: 1.51716783E+00 -Atom 613 ( H) chi: -2.56898592E+00 -Atom 614 ( H) chi: -2.45225752E+00 -Atom 615 ( O) chi: 9.39169578E-01 -Atom 616 ( H) chi: -2.68543483E+00 -Atom 617 ( H) chi: -2.68779488E+00 -Atom 618 ( O) chi: 9.62518773E-01 -Atom 619 ( H) chi: -1.95992041E+00 -Atom 620 ( H) chi: -2.28778972E+00 -Atom 621 ( O) chi: 1.10366442E+00 -Atom 622 ( H) chi: -2.71887243E+00 -Atom 623 ( H) chi: -2.23098473E+00 -Atom 624 ( O) chi: 1.69103349E+00 -Atom 625 ( H) chi: -2.43888762E+00 -Atom 626 ( H) chi: -2.20810362E+00 -Atom 627 ( O) chi: 1.26672901E+00 -Atom 628 ( H) chi: -1.98263874E+00 -Atom 629 ( H) chi: -2.40589109E+00 -Atom 630 ( O) chi: 1.28182203E+00 -Atom 631 ( H) chi: -2.47980974E+00 -Atom 632 ( H) chi: -2.54691335E+00 -Atom 633 ( O) chi: 1.42224737E+00 -Atom 634 ( H) chi: -2.54213137E+00 -Atom 635 ( H) chi: -2.42236666E+00 -Atom 636 ( O) chi: 1.14657720E+00 -Atom 637 ( H) chi: -2.65953143E+00 -Atom 638 ( H) chi: -2.50820359E+00 -Atom 639 ( O) chi: 1.37822626E+00 -Atom 640 ( H) chi: -2.84884849E+00 -Atom 641 ( H) chi: -2.58182955E+00 -Atom 642 ( O) chi: 1.80789468E+00 -Atom 643 ( H) chi: -2.23391983E+00 -Atom 644 ( H) chi: -1.73641319E+00 -Atom 645 ( O) chi: 1.39388039E+00 -Atom 646 ( H) chi: -2.27534248E+00 -Atom 647 ( H) chi: -2.71186404E+00 -Atom 648 ( O) chi: 1.26163305E+00 -Atom 649 ( H) chi: -2.35370988E+00 -Atom 650 ( H) chi: -2.35186790E+00 -Atom 651 ( O) chi: 1.11790748E+00 -Atom 652 ( H) chi: -2.48097542E+00 -Atom 653 ( H) chi: -2.45994847E+00 -Atom 654 ( O) chi: 8.61192687E-01 -Atom 655 ( H) chi: -2.34484167E+00 -Atom 656 ( H) chi: -2.79070620E+00 -Atom 657 ( O) chi: 1.01406776E+00 -Atom 658 ( H) chi: -2.92224046E+00 -Atom 659 ( H) chi: -2.48818750E+00 -Atom 660 ( O) chi: 1.34687219E+00 -Atom 661 ( H) chi: -2.09527597E+00 -Atom 662 ( H) chi: -2.80556642E+00 -Atom 663 ( O) chi: 1.07136870E+00 -Atom 664 ( H) chi: -2.32648066E+00 -Atom 665 ( H) chi: -2.90152553E+00 -Atom 666 ( O) chi: 9.06115005E-01 -Atom 667 ( H) chi: -2.51434865E+00 -Atom 668 ( H) chi: -2.29773133E+00 -Atom 669 ( O) chi: 1.17111382E+00 -Atom 670 ( H) chi: -2.49840797E+00 -Atom 671 ( H) chi: -2.49286426E+00 -Atom 672 ( O) chi: 1.23605559E+00 -Atom 673 ( H) chi: -2.54248962E+00 -Atom 674 ( H) chi: -2.80502825E+00 -Atom 675 ( O) chi: 9.86820942E-01 -Atom 676 ( H) chi: -2.70730977E+00 -Atom 677 ( H) chi: -2.65771977E+00 -Atom 678 ( O) chi: 1.11871619E+00 -Atom 679 ( H) chi: -2.33701638E+00 -Atom 680 ( H) chi: -2.43069509E+00 -Atom 681 ( O) chi: 1.67252477E+00 -Atom 682 ( H) chi: -2.15554015E+00 -Atom 683 ( H) chi: -2.27867265E+00 -Atom 684 ( O) chi: 1.49069148E+00 -Atom 685 ( H) chi: -2.31708591E+00 -Atom 686 ( H) chi: -2.52061184E+00 -Atom 687 ( O) chi: 1.64034778E+00 -Atom 688 ( H) chi: -2.21210382E+00 -Atom 689 ( H) chi: -2.47505766E+00 -Atom 690 ( O) chi: 1.31828191E+00 -Atom 691 ( H) chi: -2.68169278E+00 -Atom 692 ( H) chi: -2.41275351E+00 -Atom 693 ( O) chi: 1.53074202E+00 -Atom 694 ( H) chi: -2.48709694E+00 -Atom 695 ( H) chi: -2.36406382E+00 -Atom 696 ( O) chi: 1.13834613E+00 -Atom 697 ( H) chi: -2.80875892E+00 -Atom 698 ( H) chi: -2.45333951E+00 -Atom 699 ( O) chi: 9.14499064E-01 -Atom 700 ( H) chi: -2.58129820E+00 -Atom 701 ( H) chi: -2.29513982E+00 -Atom 702 ( O) chi: 1.33133630E+00 -Atom 703 ( H) chi: -2.74104105E+00 -Atom 704 ( H) chi: -2.55612573E+00 -Atom 705 ( O) chi: 1.22525885E+00 -Atom 706 ( H) chi: -2.26412399E+00 -Atom 707 ( H) chi: -2.54732032E+00 -Atom 708 ( O) chi: 9.42613062E-01 -Atom 709 ( H) chi: -2.49193282E+00 -Atom 710 ( H) chi: -2.39970484E+00 -Atom 711 ( O) chi: 1.33195867E+00 -Atom 712 ( H) chi: -2.72587813E+00 -Atom 713 ( H) chi: -2.03495007E+00 -Atom 714 ( O) chi: 1.34592189E+00 -Atom 715 ( H) chi: -2.53553242E+00 -Atom 716 ( H) chi: -2.29558385E+00 -Atom 717 ( O) chi: 1.27929551E+00 -Atom 718 ( H) chi: -2.39713438E+00 -Atom 719 ( H) chi: -2.47686550E+00 -Atom 720 ( O) chi: 1.73680989E+00 -Atom 721 ( H) chi: -2.24208832E+00 -Atom 722 ( H) chi: -2.36100824E+00 -Atom 723 ( O) chi: 9.83077045E-01 -Atom 724 ( H) chi: -2.57338363E+00 -Atom 725 ( H) chi: -2.22067099E+00 -Atom 726 ( O) chi: 1.53865577E+00 -Atom 727 ( H) chi: -2.06714578E+00 -Atom 728 ( H) chi: -2.20873947E+00 -Atom 729 ( O) chi: 1.38542987E+00 -Atom 730 ( H) chi: -2.54158827E+00 -Atom 731 ( H) chi: -2.39158411E+00 -Atom 732 ( O) chi: 1.22504691E+00 -Atom 733 ( H) chi: -2.41900480E+00 -Atom 734 ( H) chi: -2.71190784E+00 -Atom 735 ( O) chi: 1.10192251E+00 -Atom 736 ( H) chi: -2.22998460E+00 -Atom 737 ( H) chi: -2.60418707E+00 -Atom 738 ( O) chi: 1.62642655E+00 -Atom 739 ( H) chi: -2.23852718E+00 -Atom 740 ( H) chi: -2.53077287E+00 -Atom 741 ( O) chi: 9.99406036E-01 -Atom 742 ( H) chi: -2.66425712E+00 -Atom 743 ( H) chi: -2.76362285E+00 -Atom 744 ( O) chi: 1.15464958E+00 -Atom 745 ( H) chi: -2.70910297E+00 -Atom 746 ( H) chi: -2.77985734E+00 -Atom 747 ( O) chi: 1.55208830E+00 -Atom 748 ( H) chi: -2.69808074E+00 -Atom 749 ( H) chi: -2.42234110E+00 -Atom 750 ( O) chi: 1.37585990E+00 -Atom 751 ( H) chi: -2.05526505E+00 -Atom 752 ( H) chi: -2.46422630E+00 -Atom 753 ( O) chi: 1.84897391E+00 -Atom 754 ( H) chi: -2.06437208E+00 -Atom 755 ( H) chi: -2.23565833E+00 -Atom 756 ( O) chi: 1.14197894E+00 -Atom 757 ( H) chi: -2.68837014E+00 -Atom 758 ( H) chi: -2.39018189E+00 -Atom 759 ( O) chi: 1.05480664E+00 -Atom 760 ( H) chi: -2.25407323E+00 -Atom 761 ( H) chi: -2.41568512E+00 -Atom 762 ( O) chi: 1.10484464E+00 -Atom 763 ( H) chi: -2.20217654E+00 -Atom 764 ( H) chi: -2.36190640E+00 -Atom 765 ( O) chi: 5.41193596E-01 -Atom 766 ( H) chi: -2.49707440E+00 -Atom 767 ( H) chi: -2.42119588E+00 -Atom 0 ( O) energy: -2.51335470E+00 -Atom 1 ( H) energy: 9.24031167E-01 -Atom 2 ( H) energy: 1.12674944E+00 -Atom 3 ( O) energy: -3.22202013E+00 -Atom 4 ( H) energy: 4.70042351E-01 -Atom 5 ( H) energy: 1.67264621E+00 -Atom 6 ( O) energy: -2.09975623E+00 -Atom 7 ( H) energy: 1.13112496E+00 -Atom 8 ( H) energy: 3.61245391E-01 -Atom 9 ( O) energy: -3.02399206E+00 -Atom 10 ( H) energy: 1.87094168E+00 -Atom 11 ( H) energy: 1.59333894E+00 -Atom 12 ( O) energy: -3.38200350E+00 -Atom 13 ( H) energy: 1.85713851E+00 -Atom 14 ( H) energy: 4.85182356E-01 -Atom 15 ( O) energy: -2.89307867E+00 -Atom 16 ( H) energy: 1.11518306E+00 -Atom 17 ( H) energy: 1.24663825E+00 -Atom 18 ( O) energy: -2.84556230E+00 -Atom 19 ( H) energy: 1.38428649E+00 -Atom 20 ( H) energy: 1.56173031E+00 -Atom 21 ( O) energy: -3.32571003E+00 -Atom 22 ( H) energy: 1.46056968E+00 -Atom 23 ( H) energy: 1.17989765E+00 -Atom 24 ( O) energy: -3.92218624E+00 -Atom 25 ( H) energy: 1.57546832E+00 -Atom 26 ( H) energy: 1.31177303E+00 -Atom 27 ( O) energy: -2.27379348E+00 -Atom 28 ( H) energy: 1.27655905E+00 -Atom 29 ( H) energy: 1.50150904E+00 -Atom 30 ( O) energy: -2.84651310E+00 -Atom 31 ( H) energy: 1.32508994E+00 -Atom 32 ( H) energy: 1.06004621E+00 -Atom 33 ( O) energy: -2.98675410E+00 -Atom 34 ( H) energy: 1.42741157E+00 -Atom 35 ( H) energy: 1.76627350E+00 -Atom 36 ( O) energy: -2.66334948E+00 -Atom 37 ( H) energy: 1.36980172E+00 -Atom 38 ( H) energy: 1.47406631E+00 -Atom 39 ( O) energy: -3.04840062E+00 -Atom 40 ( H) energy: 6.56152669E-01 -Atom 41 ( H) energy: 1.80542604E+00 -Atom 42 ( O) energy: -2.85491950E+00 -Atom 43 ( H) energy: 3.36331854E-01 -Atom 44 ( H) energy: 1.59342478E+00 -Atom 45 ( O) energy: -3.12965745E+00 -Atom 46 ( H) energy: 1.26359901E+00 -Atom 47 ( H) energy: -3.40956444E-01 -Atom 48 ( O) energy: -2.84580963E+00 -Atom 49 ( H) energy: 1.12439450E+00 -Atom 50 ( H) energy: 1.54494281E+00 -Atom 51 ( O) energy: -2.38520657E+00 -Atom 52 ( H) energy: 5.80667481E-01 -Atom 53 ( H) energy: -2.20753763E-01 -Atom 54 ( O) energy: -3.05425094E+00 -Atom 55 ( H) energy: -3.87335976E-01 -Atom 56 ( H) energy: 1.67676920E+00 -Atom 57 ( O) energy: -2.45077602E+00 -Atom 58 ( H) energy: 1.19277114E+00 -Atom 59 ( H) energy: 1.25523887E+00 -Atom 60 ( O) energy: -2.42271333E+00 -Atom 61 ( H) energy: 1.34034348E+00 -Atom 62 ( H) energy: 1.52927666E+00 -Atom 63 ( O) energy: -3.54147273E+00 -Atom 64 ( H) energy: 1.18636011E+00 -Atom 65 ( H) energy: 1.38181345E+00 -Atom 66 ( O) energy: -2.80403751E+00 -Atom 67 ( H) energy: 1.86181769E+00 -Atom 68 ( H) energy: 1.66229746E+00 -Atom 69 ( O) energy: -2.94119054E+00 -Atom 70 ( H) energy: 1.52546003E+00 -Atom 71 ( H) energy: 1.60423413E+00 -Atom 72 ( O) energy: -2.52145285E+00 -Atom 73 ( H) energy: 1.41499286E+00 -Atom 74 ( H) energy: 2.49725565E+00 -Atom 75 ( O) energy: -2.24715119E+00 -Atom 76 ( H) energy: -2.54999274E-01 -Atom 77 ( H) energy: 1.15856062E+00 -Atom 78 ( O) energy: -3.48538255E+00 -Atom 79 ( H) energy: 1.20598329E+00 -Atom 80 ( H) energy: 1.52747682E+00 -Atom 81 ( O) energy: -3.02819072E+00 -Atom 82 ( H) energy: 9.80528624E-01 -Atom 83 ( H) energy: 1.98849343E+00 -Atom 84 ( O) energy: -2.91522041E+00 -Atom 85 ( H) energy: 1.21485246E-01 -Atom 86 ( H) energy: 1.59007189E+00 -Atom 87 ( O) energy: -3.07696027E+00 -Atom 88 ( H) energy: 1.45036509E+00 -Atom 89 ( H) energy: -2.18573328E-01 -Atom 90 ( O) energy: -2.39591036E+00 -Atom 91 ( H) energy: 1.70356011E+00 -Atom 92 ( H) energy: 1.20358415E+00 -Atom 93 ( O) energy: -2.40909747E+00 -Atom 94 ( H) energy: 1.49994217E+00 -Atom 95 ( H) energy: 1.76943446E+00 -Atom 96 ( O) energy: -3.11465532E+00 -Atom 97 ( H) energy: 1.81158943E+00 -Atom 98 ( H) energy: 4.43102152E-01 -Atom 99 ( O) energy: -3.14725005E+00 -Atom 100 ( H) energy: 9.19876430E-01 -Atom 101 ( H) energy: 1.66817428E+00 -Atom 102 ( O) energy: -3.19329262E+00 -Atom 103 ( H) energy: 1.72288462E+00 -Atom 104 ( H) energy: 1.31564123E+00 -Atom 105 ( O) energy: -2.94234456E+00 -Atom 106 ( H) energy: 1.63992381E+00 -Atom 107 ( H) energy: 1.71633132E+00 -Atom 108 ( O) energy: -3.19675998E+00 -Atom 109 ( H) energy: 1.64023960E+00 -Atom 110 ( H) energy: 1.22139665E+00 -Atom 111 ( O) energy: -2.61627712E+00 -Atom 112 ( H) energy: 1.32797224E+00 -Atom 113 ( H) energy: 1.75381797E+00 -Atom 114 ( O) energy: -3.23205660E+00 -Atom 115 ( H) energy: 4.89135526E-01 -Atom 116 ( H) energy: 1.73551776E+00 -Atom 117 ( O) energy: -1.61717697E+00 -Atom 118 ( H) energy: 2.31847410E-01 -Atom 119 ( H) energy: -1.73972977E-01 -Atom 120 ( O) energy: -2.78089641E+00 -Atom 121 ( H) energy: 8.42486191E-01 -Atom 122 ( H) energy: 7.77714272E-01 -Atom 123 ( O) energy: -3.08116144E+00 -Atom 124 ( H) energy: 6.93501892E-01 -Atom 125 ( H) energy: 1.54143889E+00 -Atom 126 ( O) energy: -1.89759554E+00 -Atom 127 ( H) energy: 9.76260801E-01 -Atom 128 ( H) energy: 9.63529669E-01 -Atom 129 ( O) energy: -3.17260701E+00 -Atom 130 ( H) energy: 9.05247665E-01 -Atom 131 ( H) energy: 8.82856276E-01 -Atom 132 ( O) energy: -3.20760447E+00 -Atom 133 ( H) energy: 1.76719170E+00 -Atom 134 ( H) energy: 8.65023155E-01 -Atom 135 ( O) energy: -2.42761052E+00 -Atom 136 ( H) energy: 2.19901478E+00 -Atom 137 ( H) energy: 1.31927939E+00 -Atom 138 ( O) energy: -3.10651770E+00 -Atom 139 ( H) energy: 4.74047992E-01 -Atom 140 ( H) energy: 1.84106527E+00 -Atom 141 ( O) energy: -3.01611215E+00 -Atom 142 ( H) energy: -1.26500946E-01 -Atom 143 ( H) energy: 1.54327912E+00 -Atom 144 ( O) energy: -2.39712437E+00 -Atom 145 ( H) energy: 1.74210099E-01 -Atom 146 ( H) energy: 4.96508774E-01 -Atom 147 ( O) energy: -3.20226305E+00 -Atom 148 ( H) energy: 1.34853976E+00 -Atom 149 ( H) energy: 9.95956957E-01 -Atom 150 ( O) energy: -3.41892143E+00 -Atom 151 ( H) energy: 1.71078097E+00 -Atom 152 ( H) energy: 1.85676678E+00 -Atom 153 ( O) energy: -2.48655283E+00 -Atom 154 ( H) energy: 1.00665954E+00 -Atom 155 ( H) energy: 1.50550502E+00 -Atom 156 ( O) energy: -2.81798255E+00 -Atom 157 ( H) energy: 1.79093502E+00 -Atom 158 ( H) energy: 2.27136020E+00 -Atom 159 ( O) energy: -3.20905226E+00 -Atom 160 ( H) energy: 1.23500131E+00 -Atom 161 ( H) energy: 1.16004035E+00 -Atom 162 ( O) energy: -2.98274315E+00 -Atom 163 ( H) energy: -2.58636083E-01 -Atom 164 ( H) energy: 1.66319953E+00 -Atom 165 ( O) energy: -2.36699359E+00 -Atom 166 ( H) energy: 1.43444296E+00 -Atom 167 ( H) energy: 9.84628406E-02 -Atom 168 ( O) energy: -3.12109677E+00 -Atom 169 ( H) energy: 9.11740919E-01 -Atom 170 ( H) energy: 1.77057034E+00 -Atom 171 ( O) energy: -3.30871097E+00 -Atom 172 ( H) energy: 1.51741844E+00 -Atom 173 ( H) energy: 9.09296771E-01 -Atom 174 ( O) energy: -3.00134439E+00 -Atom 175 ( H) energy: 1.29021067E+00 -Atom 176 ( H) energy: 8.50207317E-01 -Atom 177 ( O) energy: -2.73071441E+00 -Atom 178 ( H) energy: 1.79384135E+00 -Atom 179 ( H) energy: 1.32202626E+00 -Atom 180 ( O) energy: -2.78119869E+00 -Atom 181 ( H) energy: 1.53924099E+00 -Atom 182 ( H) energy: -5.80096894E-02 -Atom 183 ( O) energy: -2.78271861E+00 -Atom 184 ( H) energy: 1.60448478E+00 -Atom 185 ( H) energy: 1.26976667E+00 -Atom 186 ( O) energy: -3.11626761E+00 -Atom 187 ( H) energy: 1.78165685E+00 -Atom 188 ( H) energy: 1.44602962E+00 -Atom 189 ( O) energy: -1.86824610E+00 -Atom 190 ( H) energy: 1.45198780E+00 -Atom 191 ( H) energy: 1.21109584E+00 -Atom 192 ( O) energy: -2.47481768E+00 -Atom 193 ( H) energy: 1.33421980E+00 -Atom 194 ( H) energy: 1.49619593E+00 -Atom 195 ( O) energy: -3.62934920E+00 -Atom 196 ( H) energy: 1.39087432E+00 -Atom 197 ( H) energy: 1.33279423E+00 -Atom 198 ( O) energy: -2.79698184E+00 -Atom 199 ( H) energy: 1.47166623E+00 -Atom 200 ( H) energy: 1.61641275E+00 -Atom 201 ( O) energy: -3.18574199E+00 -Atom 202 ( H) energy: 1.49921168E+00 -Atom 203 ( H) energy: 1.56606398E+00 -Atom 204 ( O) energy: -2.31070319E+00 -Atom 205 ( H) energy: 1.28475488E+00 -Atom 206 ( H) energy: 2.17351939E+00 -Atom 207 ( O) energy: -2.76288185E+00 -Atom 208 ( H) energy: 8.35996185E-01 -Atom 209 ( H) energy: 1.65052876E+00 -Atom 210 ( O) energy: -2.67833889E+00 -Atom 211 ( H) energy: 1.27868459E+00 -Atom 212 ( H) energy: 1.59427214E+00 -Atom 213 ( O) energy: -2.47544595E+00 -Atom 214 ( H) energy: 4.49393197E-01 -Atom 215 ( H) energy: 1.42455530E+00 -Atom 216 ( O) energy: -3.03506271E+00 -Atom 217 ( H) energy: 6.57973008E-01 -Atom 218 ( H) energy: 1.33827799E+00 -Atom 219 ( O) energy: -2.72906382E+00 -Atom 220 ( H) energy: 1.63831096E+00 -Atom 221 ( H) energy: 1.49813537E+00 -Atom 222 ( O) energy: -3.05381741E+00 -Atom 223 ( H) energy: 2.54824359E-01 -Atom 224 ( H) energy: 1.89446475E+00 -Atom 225 ( O) energy: -3.07929051E+00 -Atom 226 ( H) energy: 9.49992379E-01 -Atom 227 ( H) energy: 4.51368802E-01 -Atom 228 ( O) energy: -2.83328507E+00 -Atom 229 ( H) energy: 1.53798336E+00 -Atom 230 ( H) energy: 1.86060033E+00 -Atom 231 ( O) energy: -2.83375156E+00 -Atom 232 ( H) energy: 1.12367127E+00 -Atom 233 ( H) energy: 1.50981552E+00 -Atom 234 ( O) energy: -3.11266637E+00 -Atom 235 ( H) energy: 2.38472129E-01 -Atom 236 ( H) energy: 1.47598775E-01 -Atom 237 ( O) energy: -2.87350246E+00 -Atom 238 ( H) energy: 1.41364649E+00 -Atom 239 ( H) energy: 1.51246637E+00 -Atom 240 ( O) energy: -2.60579029E+00 -Atom 241 ( H) energy: 1.01093147E+00 -Atom 242 ( H) energy: 6.07495525E-01 -Atom 243 ( O) energy: -2.37803379E+00 -Atom 244 ( H) energy: 1.83453670E+00 -Atom 245 ( H) energy: 5.68740291E-01 -Atom 246 ( O) energy: -1.97453702E+00 -Atom 247 ( H) energy: 6.93392250E-01 -Atom 248 ( H) energy: 1.35628486E+00 -Atom 249 ( O) energy: -3.08596965E+00 -Atom 250 ( H) energy: -4.09215588E-01 -Atom 251 ( H) energy: 1.16368280E+00 -Atom 252 ( O) energy: -2.69816071E+00 -Atom 253 ( H) energy: 9.03461858E-01 -Atom 254 ( H) energy: 1.43677911E+00 -Atom 255 ( O) energy: -2.17310506E+00 -Atom 256 ( H) energy: 5.42422720E-01 -Atom 257 ( H) energy: 1.37655972E+00 -Atom 258 ( O) energy: -2.89267327E+00 -Atom 259 ( H) energy: 1.35059167E+00 -Atom 260 ( H) energy: 1.69244212E+00 -Atom 261 ( O) energy: -3.26935156E+00 -Atom 262 ( H) energy: -4.81322416E-02 -Atom 263 ( H) energy: 1.61991810E+00 -Atom 264 ( O) energy: -2.69721691E+00 -Atom 265 ( H) energy: 1.06190382E+00 -Atom 266 ( H) energy: 1.57195278E+00 -Atom 267 ( O) energy: -2.83285536E+00 -Atom 268 ( H) energy: 1.33117845E+00 -Atom 269 ( H) energy: 1.41098755E+00 -Atom 270 ( O) energy: -2.85369147E+00 -Atom 271 ( H) energy: 9.07763305E-01 -Atom 272 ( H) energy: -1.79114046E-01 -Atom 273 ( O) energy: -3.25081268E+00 -Atom 274 ( H) energy: 1.15975462E+00 -Atom 275 ( H) energy: 3.52075391E-01 -Atom 276 ( O) energy: -1.94666793E+00 -Atom 277 ( H) energy: 2.26738718E+00 -Atom 278 ( H) energy: 2.25998999E+00 -Atom 279 ( O) energy: -2.81481690E+00 -Atom 280 ( H) energy: 2.10438121E-01 -Atom 281 ( H) energy: 1.51978689E+00 -Atom 282 ( O) energy: -2.21133922E+00 -Atom 283 ( H) energy: 2.36692865E+00 -Atom 284 ( H) energy: 1.36843780E+00 -Atom 285 ( O) energy: -2.83236769E+00 -Atom 286 ( H) energy: 1.36718369E+00 -Atom 287 ( H) energy: 1.32040017E+00 -Atom 288 ( O) energy: -2.69022909E+00 -Atom 289 ( H) energy: 1.55767869E+00 -Atom 290 ( H) energy: 1.80293592E+00 -Atom 291 ( O) energy: -2.63296859E+00 -Atom 292 ( H) energy: 1.25159690E-01 -Atom 293 ( H) energy: 8.97623831E-01 -Atom 294 ( O) energy: -3.12207722E+00 -Atom 295 ( H) energy: 9.62270772E-01 -Atom 296 ( H) energy: 1.77640922E+00 -Atom 297 ( O) energy: -3.12431216E+00 -Atom 298 ( H) energy: 1.81162584E+00 -Atom 299 ( H) energy: 1.35388710E+00 -Atom 300 ( O) energy: -2.28465610E+00 -Atom 301 ( H) energy: 1.02783528E+00 -Atom 302 ( H) energy: 4.55544801E-01 -Atom 303 ( O) energy: -1.90609380E+00 -Atom 304 ( H) energy: 7.97518787E-01 -Atom 305 ( H) energy: 6.21458735E-02 -Atom 306 ( O) energy: -3.11952256E+00 -Atom 307 ( H) energy: 1.37324810E+00 -Atom 308 ( H) energy: 9.85715617E-01 -Atom 309 ( O) energy: -2.29651076E+00 -Atom 310 ( H) energy: 2.56284065E+00 -Atom 311 ( H) energy: 1.46665971E+00 -Atom 312 ( O) energy: -2.49130442E+00 -Atom 313 ( H) energy: 9.57518768E-01 -Atom 314 ( H) energy: 1.52034012E+00 -Atom 315 ( O) energy: -3.53928877E+00 -Atom 316 ( H) energy: 8.75223180E-01 -Atom 317 ( H) energy: 7.01039315E-01 -Atom 318 ( O) energy: -2.73875035E+00 -Atom 319 ( H) energy: 1.39712977E+00 -Atom 320 ( H) energy: 1.10018353E+00 -Atom 321 ( O) energy: -3.35138908E+00 -Atom 322 ( H) energy: 1.50311016E+00 -Atom 323 ( H) energy: 6.94478755E-01 -Atom 324 ( O) energy: -3.33793450E+00 -Atom 325 ( H) energy: 1.67666073E+00 -Atom 326 ( H) energy: 9.16624972E-01 -Atom 327 ( O) energy: -2.99145105E+00 -Atom 328 ( H) energy: 1.52187432E+00 -Atom 329 ( H) energy: 1.13244161E+00 -Atom 330 ( O) energy: -3.35981619E+00 -Atom 331 ( H) energy: 1.85979889E+00 -Atom 332 ( H) energy: 1.61117478E-01 -Atom 333 ( O) energy: -3.28928967E+00 -Atom 334 ( H) energy: 1.01099093E+00 -Atom 335 ( H) energy: 1.83900333E+00 -Atom 336 ( O) energy: -3.67934700E+00 -Atom 337 ( H) energy: 1.54215468E+00 -Atom 338 ( H) energy: 1.59202755E+00 -Atom 339 ( O) energy: -3.02602420E+00 -Atom 340 ( H) energy: 9.07538466E-01 -Atom 341 ( H) energy: 1.74379557E+00 -Atom 342 ( O) energy: -3.28375373E+00 -Atom 343 ( H) energy: 1.21158455E+00 -Atom 344 ( H) energy: 1.02230065E+00 -Atom 345 ( O) energy: -3.14782610E+00 -Atom 346 ( H) energy: 1.64069527E+00 -Atom 347 ( H) energy: 1.81617414E+00 -Atom 348 ( O) energy: -2.56258045E+00 -Atom 349 ( H) energy: 1.51706541E+00 -Atom 350 ( H) energy: 1.70225584E+00 -Atom 351 ( O) energy: -2.78434464E+00 -Atom 352 ( H) energy: 1.65944484E+00 -Atom 353 ( H) energy: 5.49110524E-01 -Atom 354 ( O) energy: -2.39920423E+00 -Atom 355 ( H) energy: 1.31976847E+00 -Atom 356 ( H) energy: -1.99262811E-01 -Atom 357 ( O) energy: -3.49167215E+00 -Atom 358 ( H) energy: 1.99006003E+00 -Atom 359 ( H) energy: 9.42207751E-01 -Atom 360 ( O) energy: -3.93685411E+00 -Atom 361 ( H) energy: 1.25272125E+00 -Atom 362 ( H) energy: 1.85218906E+00 -Atom 363 ( O) energy: -2.66553669E+00 -Atom 364 ( H) energy: 1.35588713E+00 -Atom 365 ( H) energy: 1.25373258E+00 -Atom 366 ( O) energy: -3.52275963E+00 -Atom 367 ( H) energy: 1.88499003E+00 -Atom 368 ( H) energy: 5.55616810E-01 -Atom 369 ( O) energy: -2.49577714E+00 -Atom 370 ( H) energy: 1.49393654E+00 -Atom 371 ( H) energy: 1.53663204E+00 -Atom 372 ( O) energy: -3.21699439E+00 -Atom 373 ( H) energy: 1.68611914E+00 -Atom 374 ( H) energy: 1.54786116E+00 -Atom 375 ( O) energy: -3.22140479E+00 -Atom 376 ( H) energy: 1.52323439E+00 -Atom 377 ( H) energy: 1.33633178E+00 -Atom 378 ( O) energy: -2.58688249E+00 -Atom 379 ( H) energy: 1.31461940E+00 -Atom 380 ( H) energy: 1.29662687E+00 -Atom 381 ( O) energy: -3.03642307E+00 -Atom 382 ( H) energy: 1.70283637E+00 -Atom 383 ( H) energy: 6.10384241E-01 -Atom 384 ( O) energy: -2.74206296E+00 -Atom 385 ( H) energy: 1.52799152E+00 -Atom 386 ( H) energy: 1.72926824E+00 -Atom 387 ( O) energy: -2.77506728E+00 -Atom 388 ( H) energy: 1.75606357E+00 -Atom 389 ( H) energy: 1.53570724E+00 -Atom 390 ( O) energy: -2.50070926E+00 -Atom 391 ( H) energy: 5.82194242E-01 -Atom 392 ( H) energy: 1.11315847E+00 -Atom 393 ( O) energy: -3.68015767E+00 -Atom 394 ( H) energy: 1.50232286E+00 -Atom 395 ( H) energy: 5.72155201E-01 -Atom 396 ( O) energy: -3.27304125E+00 -Atom 397 ( H) energy: 1.41437302E+00 -Atom 398 ( H) energy: 1.85986469E+00 -Atom 399 ( O) energy: -3.30941315E+00 -Atom 400 ( H) energy: 1.17356935E+00 -Atom 401 ( H) energy: 1.62166145E+00 -Atom 402 ( O) energy: -2.99288656E+00 -Atom 403 ( H) energy: 1.79818910E+00 -Atom 404 ( H) energy: 2.62059926E+00 -Atom 405 ( O) energy: -2.83496485E+00 -Atom 406 ( H) energy: 2.98808985E-01 -Atom 407 ( H) energy: 1.65323865E+00 -Atom 408 ( O) energy: -2.71792804E+00 -Atom 409 ( H) energy: 7.82369695E-01 -Atom 410 ( H) energy: 1.58727351E+00 -Atom 411 ( O) energy: -3.23340291E+00 -Atom 412 ( H) energy: 2.45969550E-01 -Atom 413 ( H) energy: 1.46759412E+00 -Atom 414 ( O) energy: -2.54133565E+00 -Atom 415 ( H) energy: 9.04443813E-01 -Atom 416 ( H) energy: 1.12671679E+00 -Atom 417 ( O) energy: -3.11078364E+00 -Atom 418 ( H) energy: 8.28814202E-01 -Atom 419 ( H) energy: 1.60523917E+00 -Atom 420 ( O) energy: -3.41093173E+00 -Atom 421 ( H) energy: 1.66052735E+00 -Atom 422 ( H) energy: 3.33323408E-01 -Atom 423 ( O) energy: -3.39846387E+00 -Atom 424 ( H) energy: 7.03274138E-01 -Atom 425 ( H) energy: 1.57515235E+00 -Atom 426 ( O) energy: -3.15345362E+00 -Atom 427 ( H) energy: 6.25189211E-01 -Atom 428 ( H) energy: 8.62345053E-01 -Atom 429 ( O) energy: -3.22331276E+00 -Atom 430 ( H) energy: 1.55408267E+00 -Atom 431 ( H) energy: 9.97642933E-01 -Atom 432 ( O) energy: -2.81346516E+00 -Atom 433 ( H) energy: 1.38941022E+00 -Atom 434 ( H) energy: 1.54089158E+00 -Atom 435 ( O) energy: -2.90912839E+00 -Atom 436 ( H) energy: 1.12542415E+00 -Atom 437 ( H) energy: 1.34352202E+00 -Atom 438 ( O) energy: -2.80185135E+00 -Atom 439 ( H) energy: 1.61689376E+00 -Atom 440 ( H) energy: 1.55282294E+00 -Atom 441 ( O) energy: -2.23750931E+00 -Atom 442 ( H) energy: 1.75704428E+00 -Atom 443 ( H) energy: 1.56967236E+00 -Atom 444 ( O) energy: -2.97333656E+00 -Atom 445 ( H) energy: 1.52606737E+00 -Atom 446 ( H) energy: 1.37724243E+00 -Atom 447 ( O) energy: -3.16942172E+00 -Atom 448 ( H) energy: 1.45063833E+00 -Atom 449 ( H) energy: 1.87629496E+00 -Atom 450 ( O) energy: -2.99882301E+00 -Atom 451 ( H) energy: 1.52365440E+00 -Atom 452 ( H) energy: 1.63967233E+00 -Atom 453 ( O) energy: -2.54278242E+00 -Atom 454 ( H) energy: 9.07390084E-01 -Atom 455 ( H) energy: 1.08206192E+00 -Atom 456 ( O) energy: -3.09864994E+00 -Atom 457 ( H) energy: 1.20696935E+00 -Atom 458 ( H) energy: 2.59297305E-01 -Atom 459 ( O) energy: -3.53007469E+00 -Atom 460 ( H) energy: 7.47581602E-01 -Atom 461 ( H) energy: 1.62216418E+00 -Atom 462 ( O) energy: -2.71074597E+00 -Atom 463 ( H) energy: 1.22290028E+00 -Atom 464 ( H) energy: 1.42293884E-01 -Atom 465 ( O) energy: -3.19919355E+00 -Atom 466 ( H) energy: 1.73637929E+00 -Atom 467 ( H) energy: 1.64887847E+00 -Atom 468 ( O) energy: -3.30349541E+00 -Atom 469 ( H) energy: 4.83093964E-01 -Atom 470 ( H) energy: 1.78418459E+00 -Atom 471 ( O) energy: -3.32493349E+00 -Atom 472 ( H) energy: 4.11313898E-01 -Atom 473 ( H) energy: 8.11737244E-01 -Atom 474 ( O) energy: -3.18780911E+00 -Atom 475 ( H) energy: 1.44212843E+00 -Atom 476 ( H) energy: 1.52800815E+00 -Atom 477 ( O) energy: -3.06388037E+00 -Atom 478 ( H) energy: 1.55444297E+00 -Atom 479 ( H) energy: 1.42818062E+00 -Atom 480 ( O) energy: -2.78956308E+00 -Atom 481 ( H) energy: 1.44440073E+00 -Atom 482 ( H) energy: 6.68777147E-01 -Atom 483 ( O) energy: -2.83482913E+00 -Atom 484 ( H) energy: 4.58374762E-01 -Atom 485 ( H) energy: 1.28919382E+00 -Atom 486 ( O) energy: -2.69136858E+00 -Atom 487 ( H) energy: 1.03601789E+00 -Atom 488 ( H) energy: 1.60500285E+00 -Atom 489 ( O) energy: -2.72482694E+00 -Atom 490 ( H) energy: 1.15731243E-01 -Atom 491 ( H) energy: 1.58348025E+00 -Atom 492 ( O) energy: -2.51253003E+00 -Atom 493 ( H) energy: 1.55767304E+00 -Atom 494 ( H) energy: 8.24324817E-01 -Atom 495 ( O) energy: -3.46552582E+00 -Atom 496 ( H) energy: 1.37156569E+00 -Atom 497 ( H) energy: 3.05126369E-01 -Atom 498 ( O) energy: -2.05163520E+00 -Atom 499 ( H) energy: 1.37606668E+00 -Atom 500 ( H) energy: 9.22303489E-02 -Atom 501 ( O) energy: -2.86669251E+00 -Atom 502 ( H) energy: 2.17760269E+00 -Atom 503 ( H) energy: 2.23621829E+00 -Atom 504 ( O) energy: -3.80660706E+00 -Atom 505 ( H) energy: 1.50160830E+00 -Atom 506 ( H) energy: 1.91876713E+00 -Atom 507 ( O) energy: -3.54071303E+00 -Atom 508 ( H) energy: 8.01184806E-01 -Atom 509 ( H) energy: 1.54157228E+00 -Atom 510 ( O) energy: -3.04403448E+00 -Atom 511 ( H) energy: 1.35126321E+00 -Atom 512 ( H) energy: 1.23796508E+00 -Atom 513 ( O) energy: -3.51944844E+00 -Atom 514 ( H) energy: 1.76678059E+00 -Atom 515 ( H) energy: 5.22759641E-01 -Atom 516 ( O) energy: -3.20389618E+00 -Atom 517 ( H) energy: 1.22312572E+00 -Atom 518 ( H) energy: 1.51063431E+00 -Atom 519 ( O) energy: -1.68864877E+00 -Atom 520 ( H) energy: 5.43149135E-01 -Atom 521 ( H) energy: 1.83455215E+00 -Atom 522 ( O) energy: -3.49069368E+00 -Atom 523 ( H) energy: 1.25955987E+00 -Atom 524 ( H) energy: 5.23679983E-01 -Atom 525 ( O) energy: -3.35788787E+00 -Atom 526 ( H) energy: 1.23444714E+00 -Atom 527 ( H) energy: 1.13393680E+00 -Atom 528 ( O) energy: -3.42610046E+00 -Atom 529 ( H) energy: 1.41728581E+00 -Atom 530 ( H) energy: 1.75191468E+00 -Atom 531 ( O) energy: -2.61292073E+00 -Atom 532 ( H) energy: 1.27782879E+00 -Atom 533 ( H) energy: 1.56584663E+00 -Atom 534 ( O) energy: -3.33775003E+00 -Atom 535 ( H) energy: 1.60625091E+00 -Atom 536 ( H) energy: 1.36691311E+00 -Atom 537 ( O) energy: -2.68442893E+00 -Atom 538 ( H) energy: 6.80900491E-01 -Atom 539 ( H) energy: 8.84721822E-01 -Atom 540 ( O) energy: -2.62093498E+00 -Atom 541 ( H) energy: 1.77634983E+00 -Atom 542 ( H) energy: 1.62192540E+00 -Atom 543 ( O) energy: -2.19239633E+00 -Atom 544 ( H) energy: 1.28287814E+00 -Atom 545 ( H) energy: 4.81951070E-01 -Atom 546 ( O) energy: -3.15852495E+00 -Atom 547 ( H) energy: 1.77814914E+00 -Atom 548 ( H) energy: 1.60852954E+00 -Atom 549 ( O) energy: -2.82047336E+00 -Atom 550 ( H) energy: -2.88889455E-01 -Atom 551 ( H) energy: 1.85331575E+00 -Atom 552 ( O) energy: -2.88119830E+00 -Atom 553 ( H) energy: 1.42817327E+00 -Atom 554 ( H) energy: 1.04160560E+00 -Atom 555 ( O) energy: -3.44430740E+00 -Atom 556 ( H) energy: 9.38428703E-01 -Atom 557 ( H) energy: 3.78215012E-01 -Atom 558 ( O) energy: -9.78698028E-01 -Atom 559 ( H) energy: 1.10793802E+00 -Atom 560 ( H) energy: 1.18450432E+00 -Atom 561 ( O) energy: -3.23982110E+00 -Atom 562 ( H) energy: 1.34144780E+00 -Atom 563 ( H) energy: 1.39530566E+00 -Atom 564 ( O) energy: -2.56843497E+00 -Atom 565 ( H) energy: 1.80944528E+00 -Atom 566 ( H) energy: 1.81333247E+00 -Atom 567 ( O) energy: -3.75857119E+00 -Atom 568 ( H) energy: 8.13745448E-01 -Atom 569 ( H) energy: 8.25204654E-01 -Atom 570 ( O) energy: -1.76361025E+00 -Atom 571 ( H) energy: 1.29136980E+00 -Atom 572 ( H) energy: 1.93590840E+00 -Atom 573 ( O) energy: -2.97405499E+00 -Atom 574 ( H) energy: 1.67918018E+00 -Atom 575 ( H) energy: -3.51982136E-01 -Atom 576 ( O) energy: -2.37061621E+00 -Atom 577 ( H) energy: 1.13677098E-01 -Atom 578 ( H) energy: 2.23965105E-01 -Atom 579 ( O) energy: -3.34535382E+00 -Atom 580 ( H) energy: 1.84577860E+00 -Atom 581 ( H) energy: 1.77576797E+00 -Atom 582 ( O) energy: -2.99613625E+00 -Atom 583 ( H) energy: 9.98168257E-01 -Atom 584 ( H) energy: 1.50445040E+00 -Atom 585 ( O) energy: -2.52761279E+00 -Atom 586 ( H) energy: 7.93406097E-01 -Atom 587 ( H) energy: 1.42298480E+00 -Atom 588 ( O) energy: -2.92443029E+00 -Atom 589 ( H) energy: 1.11421386E+00 -Atom 590 ( H) energy: 1.59733538E+00 -Atom 591 ( O) energy: -2.60462016E+00 -Atom 592 ( H) energy: 1.58523060E+00 -Atom 593 ( H) energy: 2.60559023E-01 -Atom 594 ( O) energy: -2.69666860E+00 -Atom 595 ( H) energy: 1.55231631E+00 -Atom 596 ( H) energy: 3.65045023E-01 -Atom 597 ( O) energy: -3.35562424E+00 -Atom 598 ( H) energy: 8.52584528E-01 -Atom 599 ( H) energy: 1.28039647E+00 -Atom 600 ( O) energy: -2.76512786E+00 -Atom 601 ( H) energy: 1.12198471E+00 -Atom 602 ( H) energy: 1.32962690E+00 -Atom 603 ( O) energy: -2.47432992E+00 -Atom 604 ( H) energy: 1.72195813E+00 -Atom 605 ( H) energy: 1.34106574E+00 -Atom 606 ( O) energy: -3.65408128E+00 -Atom 607 ( H) energy: 1.66869137E+00 -Atom 608 ( H) energy: 1.45181582E+00 -Atom 609 ( O) energy: -2.64893370E+00 -Atom 610 ( H) energy: 1.34155202E+00 -Atom 611 ( H) energy: 2.17051020E-01 -Atom 612 ( O) energy: -3.53354882E+00 -Atom 613 ( H) energy: 1.42884157E+00 -Atom 614 ( H) energy: 1.00330289E+00 -Atom 615 ( O) energy: -2.23404886E+00 -Atom 616 ( H) energy: 2.05182152E+00 -Atom 617 ( H) energy: 2.04630988E+00 -Atom 618 ( O) energy: -2.02172295E+00 -Atom 619 ( H) energy: 1.12215738E-01 -Atom 620 ( H) energy: 4.26805400E-01 -Atom 621 ( O) energy: -2.47923078E+00 -Atom 622 ( H) energy: 1.43222481E+00 -Atom 623 ( H) energy: 1.01017493E+00 -Atom 624 ( O) energy: -3.48136286E+00 -Atom 625 ( H) energy: 1.20722995E+00 -Atom 626 ( H) energy: 1.08672210E-01 -Atom 627 ( O) energy: -2.51475257E+00 -Atom 628 ( H) energy: -2.19151670E-01 -Atom 629 ( H) energy: 8.20408654E-01 -Atom 630 ( O) energy: -2.35426089E+00 -Atom 631 ( H) energy: 1.46862036E+00 -Atom 632 ( H) energy: 9.13369188E-01 -Atom 633 ( O) energy: -2.93053723E+00 -Atom 634 ( H) energy: 1.93311429E+00 -Atom 635 ( H) energy: 1.41007952E+00 -Atom 636 ( O) energy: -2.63929942E+00 -Atom 637 ( H) energy: 1.97105761E+00 -Atom 638 ( H) energy: 8.21825743E-01 -Atom 639 ( O) energy: -3.01165931E+00 -Atom 640 ( H) energy: 1.88323479E+00 -Atom 641 ( H) energy: 1.69458227E+00 -Atom 642 ( O) energy: -2.46039402E+00 -Atom 643 ( H) energy: 1.14016813E+00 -Atom 644 ( H) energy: -4.06138826E-01 -Atom 645 ( O) energy: -3.46618671E+00 -Atom 646 ( H) energy: 7.21901840E-01 -Atom 647 ( H) energy: 1.54366888E+00 -Atom 648 ( O) energy: -3.31612142E+00 -Atom 649 ( H) energy: 1.25652708E+00 -Atom 650 ( H) energy: 1.63430767E+00 -Atom 651 ( O) energy: -2.49567410E+00 -Atom 652 ( H) energy: 1.06700349E+00 -Atom 653 ( H) energy: 1.17743495E+00 -Atom 654 ( O) energy: -2.10005681E+00 -Atom 655 ( H) energy: -5.60033923E-02 -Atom 656 ( H) energy: 2.09252323E+00 -Atom 657 ( O) energy: -2.81545633E+00 -Atom 658 ( H) energy: 2.45833359E+00 -Atom 659 ( H) energy: 2.18460453E+00 -Atom 660 ( O) energy: -2.71648814E+00 -Atom 661 ( H) energy: -1.31601837E-01 -Atom 662 ( H) energy: 1.85195349E+00 -Atom 663 ( O) energy: -3.00027425E+00 -Atom 664 ( H) energy: 1.02955285E+00 -Atom 665 ( H) energy: 1.78562473E+00 -Atom 666 ( O) energy: -2.35515614E+00 -Atom 667 ( H) energy: 1.33508754E+00 -Atom 668 ( H) energy: 7.91862064E-01 -Atom 669 ( O) energy: -2.91616440E+00 -Atom 670 ( H) energy: 1.14430082E+00 -Atom 671 ( H) energy: 1.45142620E+00 -Atom 672 ( O) energy: -3.35217224E+00 -Atom 673 ( H) energy: 1.00703998E+00 -Atom 674 ( H) energy: 2.12916531E+00 -Atom 675 ( O) energy: -2.05679346E+00 -Atom 676 ( H) energy: 1.77644466E+00 -Atom 677 ( H) energy: 8.76124485E-01 -Atom 678 ( O) energy: -2.14993297E+00 -Atom 679 ( H) energy: 6.00587968E-01 -Atom 680 ( H) energy: 1.17698736E+00 -Atom 681 ( O) energy: -3.09967992E+00 -Atom 682 ( H) energy: 1.83192913E-01 -Atom 683 ( H) energy: 7.98580118E-01 -Atom 684 ( O) energy: -3.52974994E+00 -Atom 685 ( H) energy: 1.49883041E+00 -Atom 686 ( H) energy: 1.41564180E+00 -Atom 687 ( O) energy: -3.28998460E+00 -Atom 688 ( H) energy: 1.24349523E+00 -Atom 689 ( H) energy: 5.80633720E-01 -Atom 690 ( O) energy: -3.64567959E+00 -Atom 691 ( H) energy: 1.58239988E+00 -Atom 692 ( H) energy: 1.14460189E+00 -Atom 693 ( O) energy: -3.39767923E+00 -Atom 694 ( H) energy: 1.57694556E+00 -Atom 695 ( H) energy: 7.42145643E-01 -Atom 696 ( O) energy: -2.31529833E+00 -Atom 697 ( H) energy: 2.12959183E+00 -Atom 698 ( H) energy: 8.23859582E-01 -Atom 699 ( O) energy: -2.16627130E+00 -Atom 700 ( H) energy: 1.04231091E+00 -Atom 701 ( H) energy: 5.44004400E-01 -Atom 702 ( O) energy: -2.85327017E+00 -Atom 703 ( H) energy: 1.58058817E+00 -Atom 704 ( H) energy: 1.80696841E+00 -Atom 705 ( O) energy: -2.26730283E+00 -Atom 706 ( H) energy: 8.53205185E-01 -Atom 707 ( H) energy: 9.58161155E-01 -Atom 708 ( O) energy: -2.15107695E+00 -Atom 709 ( H) energy: 1.44331751E+00 -Atom 710 ( H) energy: 5.76049848E-01 -Atom 711 ( O) energy: -2.36715383E+00 -Atom 712 ( H) energy: 1.45652993E+00 -Atom 713 ( H) energy: 1.70178465E-01 -Atom 714 ( O) energy: -3.31954219E+00 -Atom 715 ( H) energy: 1.59242224E+00 -Atom 716 ( H) energy: 9.20828972E-01 -Atom 717 ( O) energy: -2.94018870E+00 -Atom 718 ( H) energy: 8.37201837E-01 -Atom 719 ( H) energy: 1.43687486E+00 -Atom 720 ( O) energy: -3.09454788E+00 -Atom 721 ( H) energy: 9.80956631E-01 -Atom 722 ( H) energy: 1.56527031E+00 -Atom 723 ( O) energy: -2.06337427E+00 -Atom 724 ( H) energy: 1.81412263E+00 -Atom 725 ( H) energy: 6.17334404E-01 -Atom 726 ( O) energy: -3.08724627E+00 -Atom 727 ( H) energy: -3.36159285E-01 -Atom 728 ( H) energy: 1.13725417E+00 -Atom 729 ( O) energy: -3.42709327E+00 -Atom 730 ( H) energy: 1.00534034E+00 -Atom 731 ( H) energy: 8.82614162E-01 -Atom 732 ( O) energy: -2.95254521E+00 -Atom 733 ( H) energy: 1.37384511E+00 -Atom 734 ( H) energy: 1.64131678E+00 -Atom 735 ( O) energy: -2.09466753E+00 -Atom 736 ( H) energy: 5.76542515E-01 -Atom 737 ( H) energy: 1.87069005E+00 -Atom 738 ( O) energy: -2.70665264E+00 -Atom 739 ( H) energy: 4.91806417E-01 -Atom 740 ( H) energy: 1.06096339E+00 -Atom 741 ( O) energy: -2.68775575E+00 -Atom 742 ( H) energy: 1.25905098E+00 -Atom 743 ( H) energy: 1.70087306E+00 -Atom 744 ( O) energy: -2.65443204E+00 -Atom 745 ( H) energy: 1.64109963E+00 -Atom 746 ( H) energy: 1.65444647E+00 -Atom 747 ( O) energy: -3.33990266E+00 -Atom 748 ( H) energy: 1.47801014E+00 -Atom 749 ( H) energy: 1.07018876E+00 -Atom 750 ( O) energy: -2.30719216E+00 -Atom 751 ( H) energy: 2.00943215E-01 -Atom 752 ( H) energy: 1.07610242E+00 -Atom 753 ( O) energy: -2.69495982E+00 -Atom 754 ( H) energy: 4.29814506E-03 -Atom 755 ( H) energy: 9.34148646E-01 -Atom 756 ( O) energy: -2.38245236E+00 -Atom 757 ( H) energy: 1.54676902E+00 -Atom 758 ( H) energy: 4.08949340E-01 -Atom 759 ( O) energy: -2.93469804E+00 -Atom 760 ( H) energy: 6.57183244E-01 -Atom 761 ( H) energy: 1.20662577E+00 -Atom 762 ( O) energy: -2.36354378E+00 -Atom 763 ( H) energy: 6.87591097E-01 -Atom 764 ( H) energy: 1.02471791E+00 -Atom 765 ( O) energy: -9.16810221E-01 -Atom 766 ( H) energy: 9.27010525E-01 -Atom 767 ( H) energy: 6.81116308E-01 -### NNP EW SUMMARY ### TS: 0 EW 1005 EWPERSTEP 1.005E+02 -Per MPI rank memory allocation (min/avg/max) = 1.325e+04 | 1.325e+04 | 1.325e+04 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -531673.47 0 -531673.47 -331056.7 -Loop time of 1e-06 on 1 procs for 0 steps with 768 atoms - -100.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1e-06 | | |100.00 - -Nlocal: 768.000 ave 768 max 768 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 3814.00 ave 3814 max 3814 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0.00000 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 164592.0 ave 164592 max 164592 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 164592 -Ave neighs/atom = 214.31250 -Neighbor list builds = 0 -Dangerous builds = 0 -ERROR: Trying to delete non-existent Atom::grow() callback (../atom.cpp:2280) -Last command: run ${numSteps} diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/md.lmp b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/md.lmp index 4e47f915a6..0ffa9115ce 100644 --- a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/md.lmp +++ b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/md.lmp @@ -12,7 +12,7 @@ variable cfgFile string "water.data" variable numSteps equal 0 variable dt equal 0.0005 # NN -variable nnpCutoff equal 8.01 +variable nnpCutoff equal 4.238709440998 #8.01 variable nnpDir string "nnp-data" # Masses variable mass_H equal 1.00794 @@ -42,7 +42,7 @@ neighbor 0.0 bin ############################################################################### # NN ############################################################################### -pair_style nnp dir ${nnpDir} showew no showewsum 10 resetew no maxew 1000000 cflength ${c1} cfenergy ${c2} emap "1:H,2:O" +pair_style nnp dir ${nnpDir} showew yes showewsum 10 resetew no maxew 1000000 cflength ${c1} cfenergy ${c2} emap "1:H,2:O" pair_coeff * * ${nnpCutoff} fix 1 all nnp 1 1.0e-4 1.0e-4 1.0e-2 20 nnp diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/nnp-data/input.nn b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/nnp-data/input.nn index 9876aad244..cfc0fb07dd 100755 --- a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/nnp-data/input.nn +++ b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/nnp-data/input.nn @@ -17,7 +17,7 @@ use_electrostatics use_short_nn nnp_gen 4 # nnp_type_gen --> nnp_gen -runner_mode 2 +runner_mode 3 parallel_mode 1 number_of_elements 2 elements H O @@ -32,7 +32,7 @@ fixed_gausswidth H 0.585815056466 fixed_gausswidth O 1.379499971678 energy_threshold 100.0d0 bond_threshold 0.4d0 -ewald_prec 1.0e-6 # for optimal combination of ewald parameters +ewald_prec 1.0e-4 # for optimal combination of ewald parameters screen_electrostatics 4.8 8.0 ######################################################################################################################## ### NN structure of the electrostatic-range NN diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/BUILD_WATER.f b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/BUILD_WATER.f similarity index 100% rename from examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/BUILD_WATER.f rename to examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/BUILD_WATER.f diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/buil_water b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/buil_water similarity index 100% rename from examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/buil_water rename to examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/buil_water diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/build-h2o-xyz b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/build-h2o-xyz similarity index 100% rename from examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/build-h2o-xyz rename to examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/build-h2o-xyz diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/build-h2o.f b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/build-h2o.f similarity index 100% rename from examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/build-h2o.f rename to examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/build-h2o.f diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/data.py b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/data.py similarity index 100% rename from examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/data.py rename to examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/data.py diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/h2o-12.xyz b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/h2o-12.xyz similarity index 100% rename from examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/h2o-12.xyz rename to examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/h2o-12.xyz diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/h2o-192.xyz b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/h2o-192.xyz similarity index 100% rename from examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/h2o-192.xyz rename to examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/h2o-192.xyz diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/h2o-36.xyz b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/h2o-36.xyz similarity index 100% rename from examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/h2o-36.xyz rename to examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/h2o-36.xyz diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/h2o-768.xyz b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/h2o-768.xyz similarity index 100% rename from examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/h2o-768.xyz rename to examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/h2o-768.xyz diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/input.data-12 b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/input.data-12 similarity index 100% rename from examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/input.data-12 rename to examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/input.data-12 diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/input.data-36-angs b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/input.data-36-angs similarity index 100% rename from examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/input.data-36-angs rename to examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/input.data-36-angs diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/input.data-h2o-192 b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/input.data-h2o-192 similarity index 100% rename from examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/input.data-h2o-192 rename to examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/input.data-h2o-192 diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/input.data-h2o-36 b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/input.data-h2o-36 similarity index 100% rename from examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/input.data-h2o-36 rename to examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/input.data-h2o-36 diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/input.data-h2o-768 b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/input.data-h2o-768 similarity index 100% rename from examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/input.data-h2o-768 rename to examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/input.data-h2o-768 diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/test_water.xyz b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/test_water.xyz similarity index 100% rename from examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/test_water.xyz rename to examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/test_water.xyz diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/water.data b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/water.data new file mode 100644 index 0000000000..dbc80fc733 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/water.data @@ -0,0 +1,785 @@ +LAMMPS data file via BUILD_WATER.f + +768 atoms +2 atom types + + 0.0 19.7309 xlo xhi + 0.0 19.7309 ylo yhi + 0.0 19.7309 zlo zhi + 0.0 0.0 0.0 xy xz yz + +Masses + +1 1.00794 +2 15.9994 + +Atoms # atomic + + 1 2 0.0 8.146092 8.175816 9.503143 + 2 1 0.0 8.695513 7.381915 9.763635 + 3 1 0.0 7.445590 7.895530 8.846838 + 4 2 0.0 -0.648941 -2.340617 -6.986901 + 5 1 0.0 -1.261110 -3.117675 -7.133292 + 6 1 0.0 0.047713 -2.587406 -6.313277 + 7 2 0.0 1.457827 9.545324 1.240768 + 8 1 0.0 1.750316 9.523045 2.196777 + 9 1 0.0 1.719245 8.690652 0.792219 +10 2 0.0 3.050964 6.967016 9.109649 +11 1 0.0 3.119442 7.771068 9.700252 +12 1 0.0 3.453080 6.177573 9.573420 +13 2 0.0 5.411645 8.246592 1.238461 +14 1 0.0 5.042420 8.839551 0.522869 +15 1 0.0 4.748851 7.528694 1.451360 +16 2 0.0 -0.312447 4.555391 -4.768318 +17 1 0.0 0.555938 4.273801 -4.360133 +18 1 0.0 -0.136922 5.192778 -5.518603 +19 2 0.0 -2.746843 1.568327 -4.415606 +20 1 0.0 -1.894341 2.090891 -4.428560 +21 1 0.0 -2.702711 0.841498 -5.101005 +22 2 0.0 7.830666 -8.864947 -0.826576 +23 1 0.0 7.829396 -9.598479 -0.146923 +24 1 0.0 8.691264 -8.358901 -0.769222 +25 2 0.0 5.859306 -0.348997 3.613676 +26 1 0.0 5.903731 -1.320701 3.381689 +27 1 0.0 6.244709 0.190386 2.864989 +28 2 0.0 0.216545 3.043623 7.834498 +29 1 0.0 1.062774 2.566764 7.596799 +30 1 0.0 -0.316154 3.210819 7.004873 +31 2 0.0 7.317199 2.132506 -7.458793 +32 1 0.0 8.268678 2.438977 -7.486438 +33 1 0.0 6.908322 2.393222 -6.584238 +34 2 0.0 -4.489069 9.737456 -5.378497 +35 1 0.0 -3.915846 8.975169 -5.679051 +36 1 0.0 -3.915952 -9.292732 -4.953524 +37 2 0.0 -1.601990 -9.056354 5.986024 +38 1 0.0 -1.063218 -8.271736 5.679266 +39 1 0.0 -1.114855 -9.528398 6.720784 +40 2 0.0 -5.639013 2.992153 3.547275 +41 1 0.0 -5.043844 2.958397 2.744383 +42 1 0.0 -6.022792 2.084292 3.716097 +43 2 0.0 -0.552248 -4.307806 0.651525 +44 1 0.0 -0.568731 -5.269545 0.378054 +45 1 0.0 -1.322177 -4.121591 1.261880 +46 2 0.0 -4.070723 -1.892089 8.339834 +47 1 0.0 -4.406641 -2.708358 8.809796 +48 1 0.0 -3.617193 -1.291351 8.998183 +49 2 0.0 3.665194 -7.341317 -6.939547 +50 1 0.0 4.309453 -8.050832 -6.654031 +51 1 0.0 3.734576 -7.206284 -7.927956 +52 2 0.0 2.374664 -6.849559 -2.935218 +53 1 0.0 3.180464 -7.423653 -3.080486 +54 1 0.0 1.766832 -6.922032 -3.725969 +55 2 0.0 -4.552459 -6.461823 -6.117266 +56 1 0.0 -3.664306 -6.284179 -6.541091 +57 1 0.0 -4.455275 -7.179941 -5.428164 +58 2 0.0 -2.121390 -1.693805 2.414748 +59 1 0.0 -2.037666 -2.684947 2.311654 +60 1 0.0 -1.412169 -1.241366 1.874097 +61 2 0.0 1.988704 -9.356247 8.570822 +62 1 0.0 1.230994 -8.762854 8.842412 +63 1 0.0 1.658850 9.435420 8.475315 +64 2 0.0 -3.409299 6.436516 -4.652317 +65 1 0.0 -3.012075 5.959257 -3.868457 +66 1 0.0 -3.026182 7.358389 -4.710395 +67 2 0.0 -6.399535 5.640999 -7.697066 +68 1 0.0 -5.903897 4.799105 -7.910508 +69 1 0.0 -6.853846 5.978466 -8.521516 +70 2 0.0 -7.254331 -3.300686 -3.255012 +71 1 0.0 -7.802127 -2.465167 -3.297771 +72 1 0.0 -6.508803 -3.177302 -2.600059 +73 2 0.0 0.674346 -2.989249 5.966171 +74 1 0.0 1.260206 -2.248103 6.293997 +75 1 0.0 0.091964 -2.651540 5.226722 +76 2 0.0 -9.629974 4.871715 6.989957 +77 1 0.0 -9.595904 5.032189 7.976408 +78 1 0.0 -8.777844 4.441000 6.692702 +79 2 0.0 8.815069 4.809842 -7.012005 +80 1 0.0 9.489868 5.023925 -7.718273 +81 1 0.0 8.689892 5.604986 -6.418645 +82 2 0.0 -8.236796 2.863286 9.359241 +83 1 0.0 -8.261452 2.078400 -9.752465 +84 1 0.0 -7.780286 3.629863 9.810858 +85 2 0.0 -2.442904 -7.880466 -2.565553 +86 1 0.0 -1.699702 -7.233648 -2.736657 +87 1 0.0 -2.269993 -8.727442 -3.068279 +88 2 0.0 0.784306 1.886938 -1.544831 +89 1 0.0 0.370614 1.166947 -0.987631 +90 1 0.0 1.524116 1.499243 -2.094717 +91 2 0.0 -5.122708 -9.596547 9.805119 +92 1 0.0 -4.654734 9.400495 9.312659 +93 1 0.0 -4.466814 -9.113090 -9.346020 +94 2 0.0 3.646996 5.375810 -8.345535 +95 1 0.0 3.740407 6.115227 -7.678799 +96 1 0.0 2.736378 4.969945 -8.267765 +97 2 0.0 -4.525966 -4.803608 -1.527062 +98 1 0.0 -3.564429 -4.755876 -1.256565 +99 1 0.0 -4.995770 -5.487300 -0.968627 +100 2 0.0 -7.888477 0.962955 -6.906463 +101 1 0.0 -7.669991 1.057944 -7.877669 +102 1 0.0 -8.651010 0.325305 -6.797175 +103 2 0.0 -2.791735 4.221761 5.851349 +104 1 0.0 -2.395400 3.700634 6.607223 +105 1 0.0 -2.064496 4.699226 5.358246 +106 2 0.0 6.380223 7.145988 -2.043507 +107 1 0.0 6.604816 7.877112 -2.687724 +108 1 0.0 6.396842 7.506680 -1.110970 +109 2 0.0 6.324263 5.470732 6.300853 +110 1 0.0 6.164663 6.117189 7.046924 +111 1 0.0 5.835940 5.777449 5.483868 +112 2 0.0 -7.303614 1.201642 -2.417690 +113 1 0.0 -6.510124 0.623206 -2.606863 +114 1 0.0 -7.036984 2.163521 -2.478502 +115 2 0.0 -7.418771 9.022069 5.400086 +116 1 0.0 -7.403966 8.757654 6.364381 +117 1 0.0 -6.782475 8.446205 4.886756 +118 2 0.0 -1.124527 5.892657 3.708795 +119 1 0.0 -0.759406 5.034448 4.069578 +120 1 0.0 -1.088008 6.595305 4.419395 +121 2 0.0 7.862676 2.667454 8.141660 +122 1 0.0 7.870703 3.485347 8.716975 +123 1 0.0 7.562431 2.911500 7.219546 +124 2 0.0 -3.432235 4.549089 -9.835016 +125 1 0.0 -4.155623 5.024928 9.395551 +126 1 0.0 -2.803984 4.120810 9.246318 +127 2 0.0 9.308164 -1.464703 -7.164929 +128 1 0.0 9.474730 -1.990145 -6.330564 +129 1 0.0 8.669044 -1.963108 -7.750692 +130 2 0.0 -5.772827 -0.029641 1.579903 +131 1 0.0 -4.848102 0.019179 1.202410 +132 1 0.0 -6.429013 -0.166263 0.837775 +133 2 0.0 2.786796 -3.213622 2.212127 +134 1 0.0 2.304196 -3.992386 2.612907 +135 1 0.0 2.335610 -2.364571 2.486978 +136 2 0.0 5.143558 9.806757 -3.222747 +137 1 0.0 5.881948 -9.404640 -2.792696 +138 1 0.0 4.790817 9.130821 -2.575688 +139 2 0.0 -7.871195 3.421956 0.726159 +140 1 0.0 -8.367353 4.277970 0.871309 +141 1 0.0 -7.472189 3.419329 -0.190785 +142 2 0.0 -8.083693 -3.677550 4.327839 +143 1 0.0 -7.628094 -3.315249 3.514716 +144 1 0.0 -9.058546 -3.795703 4.138893 +145 2 0.0 8.708323 7.472737 2.766567 +146 1 0.0 8.190471 8.123070 3.322351 +147 1 0.0 9.597398 7.304380 3.192244 +148 2 0.0 2.144425 -8.829829 -1.081773 +149 1 0.0 1.901563 -8.884327 -2.050302 +150 1 0.0 1.538740 -9.423827 -0.552328 +151 2 0.0 0.628307 -5.429599 9.688035 +152 1 0.0 1.422720 -6.036432 9.713742 +153 1 0.0 0.776660 -4.715086 9.004322 +154 2 0.0 -5.930370 8.612388 -2.524866 +155 1 0.0 -6.547238 8.853755 -3.274009 +156 1 0.0 -5.707887 9.433149 -1.998697 +157 2 0.0 -9.270072 1.916333 2.981610 +158 1 0.0 -9.537950 1.348799 2.203056 +159 1 0.0 9.727661 2.563692 3.190076 +160 2 0.0 1.707058 0.129196 7.489601 +161 1 0.0 2.415723 0.775503 7.772587 +162 1 0.0 2.104489 -0.554131 6.877136 +163 2 0.0 9.247027 -0.305438 -4.153472 +164 1 0.0 9.255133 -1.302845 -4.224973 +165 1 0.0 9.363782 -0.038893 -3.196747 +166 2 0.0 -8.621631 -9.299146 2.494840 +167 1 0.0 -8.487351 -9.292756 3.485763 +168 1 0.0 -9.572306 -9.069956 2.285821 +169 2 0.0 5.102113 -7.126110 -2.308541 +170 1 0.0 4.886138 -8.058325 -2.598937 +171 1 0.0 6.046700 -7.089003 -1.982384 +172 2 0.0 5.133104 -7.455012 9.613800 +173 1 0.0 4.963233 -7.664664 8.650894 +174 1 0.0 5.847991 -6.759138 9.682324 +175 2 0.0 -7.357778 -5.085727 0.653667 +176 1 0.0 -7.893148 -5.606131 1.318919 +177 1 0.0 -6.401376 -5.374653 0.696294 +178 2 0.0 -1.698588 7.899402 8.616415 +179 1 0.0 -2.695834 7.931060 8.549340 +180 1 0.0 -1.436120 7.480145 9.485515 +181 2 0.0 4.116086 -4.920753 8.459567 +182 1 0.0 4.811257 -5.167047 7.784232 +183 1 0.0 3.991872 -3.928505 8.463386 +184 2 0.0 -4.431477 8.026773 2.024374 +185 1 0.0 -3.589613 7.584588 2.333790 +186 1 0.0 -5.003937 8.243923 2.815029 +187 2 0.0 -4.413204 5.329754 0.238133 +188 1 0.0 -4.809559 5.499234 1.140451 +189 1 0.0 -5.123696 4.993958 -0.380285 +190 2 0.0 -5.358914 2.470083 -8.403967 +191 1 0.0 -4.605309 2.199592 -7.804874 +192 1 0.0 -5.021452 2.569208 -9.340073 +193 2 0.0 6.618430 7.538342 -7.715023 +194 1 0.0 6.701058 6.964786 -8.530012 +195 1 0.0 5.907798 8.226326 -7.862267 +196 2 0.0 3.936896 4.145693 2.651834 +197 1 0.0 4.274548 3.479083 3.316380 +198 1 0.0 3.290906 4.764322 3.099043 +199 2 0.0 9.394972 -0.642165 7.293398 +200 1 0.0 -9.582162 -0.228934 7.804420 +201 1 0.0 9.020355 -1.409351 7.814059 +202 2 0.0 -8.595830 -6.770640 -9.352237 +203 1 0.0 -8.685624 -5.875901 -8.914768 +204 1 0.0 -9.176349 -7.432984 -8.878637 +205 2 0.0 0.876002 1.243773 -4.421983 +206 1 0.0 0.502946 0.975305 -5.310102 +207 1 0.0 1.671281 1.834274 -4.559241 +208 2 0.0 -7.448560 -4.533663 8.886024 +209 1 0.0 -8.209191 -4.690866 9.515888 +210 1 0.0 -6.726844 -4.024900 9.355371 +211 2 0.0 -8.116472 4.101557 4.482834 +212 1 0.0 -8.326429 3.887364 3.528875 +213 1 0.0 -7.621934 4.969513 4.528509 +214 2 0.0 9.087291 -7.502163 5.326608 +215 1 0.0 9.661746 -7.476452 6.144741 +216 1 0.0 8.819388 -6.571329 5.078058 +217 2 0.0 5.868089 -4.246555 -7.090597 +218 1 0.0 5.297481 -4.329382 -6.273563 +219 1 0.0 5.425287 -3.634421 -7.745745 +220 2 0.0 9.421949 -4.498548 7.297052 +221 1 0.0 8.838440 -5.178714 7.740776 +222 1 0.0 8.864048 -3.914573 6.707375 +223 2 0.0 6.698764 9.066894 7.181988 +224 1 0.0 5.820211 8.871518 6.746129 +225 1 0.0 7.180313 9.771181 6.660365 +226 2 0.0 -3.712577 -5.929718 3.881319 +227 1 0.0 -3.700617 -5.317478 3.090737 +228 1 0.0 -4.337025 -6.690469 3.704339 +229 2 0.0 7.273276 9.694908 3.594331 +230 1 0.0 6.677032 -9.239315 3.693679 +231 1 0.0 6.957844 9.136062 2.827394 +232 2 0.0 -7.759655 -7.439841 5.636521 +233 1 0.0 -8.279714 -8.193580 5.234755 +234 1 0.0 -7.264863 -6.954711 4.915530 +235 2 0.0 -4.015040 6.527266 4.848873 +236 1 0.0 -3.082725 6.172318 4.779590 +237 1 0.0 -4.549707 5.942806 5.459232 +238 2 0.0 -6.227861 3.572288 -5.186352 +239 1 0.0 -6.817031 3.475884 -4.384115 +240 1 0.0 -6.193620 2.703891 -5.681039 +241 2 0.0 -4.259415 -4.800757 9.795822 +242 1 0.0 -4.013172 -4.586617 8.850567 +243 1 0.0 -3.723027 -5.583753 -9.620066 +244 2 0.0 -0.023555 -6.771664 -4.594676 +245 1 0.0 0.813481 -7.315567 -4.535191 +246 1 0.0 -0.582301 -6.929684 -3.780531 +247 2 0.0 3.198847 0.966297 -2.637015 +248 1 0.0 2.457974 1.158101 -3.280690 +249 1 0.0 3.909862 1.663317 -2.729867 +250 2 0.0 7.405683 -1.158627 -9.342166 +251 1 0.0 6.457217 -0.890865 -9.172709 +252 1 0.0 8.010818 -0.644752 -8.734100 +253 2 0.0 -4.863641 -9.546506 6.927163 +254 1 0.0 -4.442015 9.783831 6.113642 +255 1 0.0 -4.230176 -9.613255 7.698050 +256 2 0.0 3.554390 -2.760560 -7.525742 +257 1 0.0 4.197761 -2.220737 -6.982912 +258 1 0.0 3.062352 -2.158887 -8.154939 +259 2 0.0 5.790796 4.342776 -2.657404 +260 1 0.0 6.081752 3.764874 -1.894925 +261 1 0.0 6.333443 4.123086 -3.468127 +262 2 0.0 9.077585 -5.107375 -2.867577 +263 1 0.0 8.790411 -4.250612 -2.439220 +264 1 0.0 8.433046 -5.832960 -2.626547 +265 2 0.0 8.430582 0.933430 0.349905 +266 1 0.0 8.244280 0.794876 -0.622769 +267 1 0.0 7.600787 1.255530 0.805636 +268 2 0.0 -7.101550 -8.934833 -6.853252 +269 1 0.0 -7.661523 -9.474065 -6.224237 +270 1 0.0 -6.320736 -8.551801 -6.359678 +271 2 0.0 7.462820 -4.360788 -0.135335 +272 1 0.0 6.952387 -3.672086 -0.650260 +273 1 0.0 7.158626 -4.357976 0.817271 +274 2 0.0 -7.573806 7.473411 2.699432 +275 1 0.0 -8.453263 7.644038 2.255088 +276 1 0.0 -7.404956 8.179945 3.386672 +277 2 0.0 9.110124 5.543813 9.611053 +278 1 0.0 9.763755 4.869367 9.267705 +279 1 0.0 9.116434 6.347230 9.015668 +280 2 0.0 3.871859 3.027359 9.719076 +281 1 0.0 3.959369 3.799889 9.090157 +282 1 0.0 3.685563 2.193720 9.199134 +283 2 0.0 7.750245 -6.674759 -4.620366 +284 1 0.0 8.408725 -6.623014 -5.371183 +285 1 0.0 7.615821 -5.763320 -4.231509 +286 2 0.0 4.022740 -6.755903 0.447577 +287 1 0.0 4.745458 -6.098102 0.235500 +288 1 0.0 3.271331 -6.646856 -0.203186 +289 2 0.0 1.337742 9.515378 -7.876257 +290 1 0.0 2.105829 8.889188 -8.010152 +291 1 0.0 1.537023 -9.343246 -8.322911 +292 2 0.0 -8.366464 -0.945224 -9.047274 +293 1 0.0 -8.934292 -0.185352 -8.730783 +294 1 0.0 -7.444493 -0.851398 -8.671553 +295 2 0.0 6.796349 -2.433627 7.273050 +296 1 0.0 6.225920 -1.873691 6.672149 +297 1 0.0 6.216506 -3.058280 7.796110 +298 2 0.0 6.029855 -7.158037 2.307396 +299 1 0.0 6.054712 -8.133167 2.087163 +300 1 0.0 6.392533 -6.633077 1.537408 +301 2 0.0 -2.801225 7.622347 -1.294480 +302 1 0.0 -2.760764 8.480277 -0.782309 +303 1 0.0 -2.327585 7.733102 -2.168207 +304 2 0.0 2.660795 -3.983464 -2.992304 +305 1 0.0 3.000453 -4.450746 -3.808564 +306 1 0.0 3.102390 -3.089872 -2.911760 +307 2 0.0 -9.637999 8.581355 7.280744 +308 1 0.0 9.244006 8.082383 7.455329 +309 1 0.0 -8.884242 7.931922 7.180310 +310 2 0.0 3.180759 0.156765 3.844718 +311 1 0.0 2.497145 0.469586 3.185314 +312 1 0.0 3.287966 -0.834566 3.768764 +313 2 0.0 4.433119 -8.866661 6.074526 +314 1 0.0 4.600341 -9.602598 6.730600 +315 1 0.0 4.423239 -9.242186 5.147766 +316 2 0.0 6.110623 1.966616 5.081876 +317 1 0.0 6.947708 2.095931 5.613446 +318 1 0.0 5.354098 1.749905 5.698890 +319 2 0.0 -3.929548 -2.356438 -5.030748 +320 1 0.0 -4.457271 -2.834068 -5.733156 +321 1 0.0 -4.529512 -1.732976 -4.529411 +322 2 0.0 -2.090869 -7.272756 0.987889 +323 1 0.0 -1.442905 -8.033841 1.017742 +324 1 0.0 -1.653683 -6.479206 0.564634 +325 2 0.0 -2.459980 -2.061770 6.125679 +326 1 0.0 -1.953251 -2.838250 5.751105 +327 1 0.0 -1.833155 -1.465248 6.626929 +328 2 0.0 -6.788122 5.323385 -3.171212 +329 1 0.0 -5.903059 5.712268 -2.915413 +330 1 0.0 -7.466263 5.549748 -2.472009 +331 2 0.0 -0.176237 -1.258054 -4.418823 +332 1 0.0 0.462430 -1.475519 -3.680708 +333 1 0.0 0.231696 -0.571986 -5.021236 +334 2 0.0 6.873923 4.792593 3.511261 +335 1 0.0 6.176717 5.465129 3.759454 +336 1 0.0 7.761961 5.087394 3.864079 +337 2 0.0 1.958748 7.192444 -3.148737 +338 1 0.0 1.005709 6.912889 -3.032269 +339 1 0.0 2.014095 8.190832 -3.161284 +340 2 0.0 -2.812414 0.663610 -0.065130 +341 1 0.0 -3.164274 0.466041 0.849835 +342 1 0.0 -1.829416 0.839773 -0.013359 +343 2 0.0 1.285095 -1.213281 -8.926999 +344 1 0.0 1.918044 -0.440211 -8.968695 +345 1 0.0 0.548660 -1.077225 -9.589685 +346 2 0.0 9.284252 -8.944012 -3.233563 +347 1 0.0 8.506420 -8.335960 -3.392464 +348 1 0.0 9.027028 -9.648316 -2.571906 +349 2 0.0 1.026062 6.687290 5.748419 +350 1 0.0 0.051248 6.475281 5.817630 +351 1 0.0 1.539612 6.103435 6.377211 +352 2 0.0 4.317142 6.835462 3.324124 +353 1 0.0 4.455392 6.944195 4.308534 +354 1 0.0 5.107247 6.369333 2.926057 +355 2 0.0 -4.869548 0.424979 -6.656699 +356 1 0.0 -5.682750 0.349545 -6.079627 +357 1 0.0 -5.021689 1.121826 -7.357597 +358 2 0.0 -7.606322 2.295211 6.680292 +359 1 0.0 -7.383543 1.888541 5.794296 +360 1 0.0 -8.439520 2.841745 6.596133 +361 2 0.0 6.568463 -1.532435 0.108478 +362 1 0.0 5.980321 -0.934506 0.653061 +363 1 0.0 6.149661 -1.686806 -0.786382 +364 2 0.0 -1.112442 -1.769848 -1.416762 +365 1 0.0 -1.162294 -1.505675 -2.379948 +366 1 0.0 -0.154367 -1.827461 -1.136098 +367 2 0.0 -1.345945 -6.303124 7.832518 +368 1 0.0 -2.221823 -6.608063 8.206483 +369 1 0.0 -0.886558 -5.714168 8.497419 +370 2 0.0 -9.458086 3.113072 -4.583654 +371 1 0.0 9.833051 3.642433 -3.858103 +372 1 0.0 -8.813456 2.464393 -4.179096 +373 2 0.0 -5.469477 7.055455 9.665181 +374 1 0.0 -4.526603 7.295811 -9.834984 +375 1 0.0 -5.509656 6.096837 9.383336 +376 2 0.0 -5.635593 -3.416325 3.009528 +377 1 0.0 -6.544023 -3.575720 2.623072 +378 1 0.0 -5.507285 -4.000147 3.811207 +379 2 0.0 0.090257 5.862392 -9.413984 +380 1 0.0 0.292515 6.516051 9.587610 +381 1 0.0 -0.583749 5.198827 -9.738635 +382 2 0.0 -8.891406 -0.882347 3.231834 +383 1 0.0 -8.341960 -0.123146 3.580722 +384 1 0.0 -9.803671 -0.848753 3.640054 +385 2 0.0 -2.336468 6.027634 -7.185886 +386 1 0.0 -1.603688 6.681302 -6.996809 +387 1 0.0 -2.958351 6.412196 -7.868069 +388 2 0.0 2.253219 -5.270065 5.273186 +389 1 0.0 1.598465 -5.325522 4.519381 +390 1 0.0 2.078302 -4.442365 5.806400 +391 2 0.0 0.749866 3.761148 4.025411 +392 1 0.0 0.044131 4.388740 4.354145 +393 1 0.0 1.589668 4.271455 3.840156 +394 2 0.0 0.058719 -5.317676 -7.261317 +395 1 0.0 0.046547 -4.860609 -6.371968 +396 1 0.0 -0.776009 -5.091893 -7.763563 +397 2 0.0 -0.780276 0.791576 4.351884 +398 1 0.0 0.036013 0.272672 4.605679 +399 1 0.0 -0.641438 1.758023 4.567994 +400 2 0.0 -5.068889 0.039612 6.124301 +401 1 0.0 -4.171327 -0.368663 6.290716 +402 1 0.0 -4.978440 0.786194 5.465185 +403 2 0.0 -9.317453 -6.539071 -0.860282 +404 1 0.0 -8.877151 -6.810862 -1.716006 +405 1 0.0 -9.584079 -7.355800 -0.348555 +406 2 0.0 1.466844 -9.703353 4.410279 +407 1 0.0 0.731342 9.366914 4.259747 +408 1 0.0 2.347105 9.597884 4.208862 +409 2 0.0 -2.566626 -0.128880 -9.534465 +410 1 0.0 -1.895767 -0.859772 -9.659946 +411 1 0.0 -3.183281 -0.103764 9.409558 +412 2 0.0 -9.093310 -5.991537 2.927458 +413 1 0.0 -9.489133 -6.623645 2.261303 +414 1 0.0 -9.825515 -5.481953 3.379343 +415 2 0.0 3.476298 -4.764137 -5.597214 +416 1 0.0 3.113871 -4.033587 -6.175956 +417 1 0.0 3.817811 -5.507048 -6.172933 +418 2 0.0 -0.196336 5.026832 0.428892 +419 1 0.0 0.461963 4.458281 0.922240 +420 1 0.0 -0.770368 5.517359 1.084536 +421 2 0.0 -9.664811 -3.225047 1.681090 +422 1 0.0 9.163429 -3.051783 1.287054 +423 1 0.0 -8.978787 -2.685812 1.192626 +424 2 0.0 5.878143 -3.213972 -3.508662 +425 1 0.0 6.871295 -3.101866 -3.475765 +426 1 0.0 5.644436 -3.920831 -4.176294 +427 2 0.0 6.936540 6.229052 -4.648912 +428 1 0.0 6.960295 6.356998 -5.640409 +429 1 0.0 5.990566 6.098064 -4.352307 +430 2 0.0 -8.875361 8.433170 -7.622522 +431 1 0.0 -9.176878 8.180155 -8.541799 +432 1 0.0 -8.164252 9.133388 -7.685902 +433 2 0.0 -8.960429 7.939382 -4.721064 +434 1 0.0 -9.612114 8.028855 -3.967870 +435 1 0.0 -8.998289 7.009056 -5.085839 +436 2 0.0 -8.412653 -0.928094 -0.235733 +437 1 0.0 -7.980981 -1.570696 0.397293 +438 1 0.0 -8.162090 0.006746 0.015845 +439 2 0.0 -5.446621 4.476118 6.490451 +440 1 0.0 -6.065906 5.131853 6.058598 +441 1 0.0 -4.883755 4.037863 5.789656 +442 2 0.0 -4.526831 -5.290946 1.285536 +443 1 0.0 -4.089361 -4.399626 1.166507 +444 1 0.0 -4.197234 -5.920615 0.582057 +445 2 0.0 3.000268 5.882226 -0.653164 +446 1 0.0 3.320318 4.977029 -0.932781 +447 1 0.0 3.221941 6.548703 -1.364971 +448 2 0.0 4.724913 0.302536 -9.456871 +449 1 0.0 3.863261 -0.143322 -9.699291 +450 1 0.0 5.124623 -0.154407 -8.662242 +451 2 0.0 -7.584899 -6.387555 -4.225738 +452 1 0.0 -7.357361 -5.457301 -3.937895 +453 1 0.0 -8.449105 -6.378816 -4.728801 +454 2 0.0 9.740005 3.747920 -1.823561 +455 1 0.0 -9.535142 3.466059 -2.667886 +456 1 0.0 -9.519766 4.542080 -1.439647 +457 2 0.0 4.384458 -2.258322 5.471334 +458 1 0.0 4.482899 -1.528602 6.147958 +459 1 0.0 3.961198 -1.890326 4.643428 +460 2 0.0 6.002497 0.613883 -4.801514 +461 1 0.0 6.454039 1.136452 -5.524723 +462 1 0.0 5.192541 1.109626 -4.488127 +463 2 0.0 5.978181 4.858329 -6.888922 +464 1 0.0 6.128913 4.649246 -5.922711 +465 1 0.0 5.109690 5.342866 -6.993552 +466 2 0.0 9.669363 8.796950 -0.469741 +467 1 0.0 9.222476 9.032155 0.393376 +468 1 0.0 -9.296001 8.178794 -0.291122 +469 2 0.0 -4.103366 -5.431198 7.023719 +470 1 0.0 -4.927234 -4.993813 6.663254 +471 1 0.0 -3.403288 -5.462497 6.310339 +472 2 0.0 3.701686 3.371320 -5.982586 +473 1 0.0 3.632450 4.027175 -6.734291 +474 1 0.0 3.226921 2.527254 -6.231887 +475 2 0.0 0.019939 -9.471047 -5.620556 +476 1 0.0 -0.127643 -8.649392 -6.171103 +477 1 0.0 -0.557286 9.519527 -5.965221 +478 2 0.0 -3.900892 4.285350 -2.688832 +479 1 0.0 -4.720367 4.056054 -2.163585 +480 1 0.0 -3.148067 4.485134 -2.061664 +481 2 0.0 -9.785483 -7.834236 -6.038113 +482 1 0.0 9.560885 -8.071786 -6.930155 +483 1 0.0 9.204597 -7.610043 -5.404875 +484 2 0.0 0.636994 -6.718220 1.547091 +485 1 0.0 0.208169 -6.988899 0.685208 +486 1 0.0 0.641337 -5.720776 1.618404 +487 2 0.0 4.636460 7.092764 -5.904051 +488 1 0.0 4.792782 7.461356 -6.820405 +489 1 0.0 5.021362 7.716505 -5.223759 +490 2 0.0 -7.892644 -2.139954 6.923376 +491 1 0.0 -8.749158 -1.629466 6.999453 +492 1 0.0 -7.139822 -1.581757 7.272195 +493 2 0.0 -6.920410 -5.015973 -6.734548 +494 1 0.0 -7.324962 -5.487325 -7.518234 +495 1 0.0 -7.638754 -4.547693 -6.220061 +496 2 0.0 5.374210 1.682544 -0.747411 +497 1 0.0 6.011735 1.805309 -1.507996 +498 1 0.0 4.960070 0.774027 -0.802953 +499 2 0.0 -0.867631 8.710880 3.343337 +500 1 0.0 0.064041 8.357396 3.259459 +501 1 0.0 -1.312564 8.693580 2.447940 +502 2 0.0 5.942948 -9.295135 -6.406698 +503 1 0.0 6.721824 -8.667986 -6.412700 +504 1 0.0 6.153739 9.647998 -5.827853 +505 2 0.0 8.162466 -9.289707 -8.450675 +506 1 0.0 8.094324 -8.352756 -8.793427 +507 1 0.0 8.802704 -9.806723 -9.018821 +508 2 0.0 6.074197 5.588351 0.997491 +509 1 0.0 6.214966 6.258138 1.726579 +510 1 0.0 5.118959 5.612437 0.702633 +511 2 0.0 1.154649 -0.659420 0.099565 +512 1 0.0 1.551042 -0.486708 -0.802124 +513 1 0.0 1.887545 -0.753874 0.773317 +514 2 0.0 6.400963 5.211357 9.489401 +515 1 0.0 5.802048 4.818291 -9.543744 +516 1 0.0 7.353414 5.003441 9.712128 +517 2 0.0 8.073922 -3.094983 4.038137 +518 1 0.0 7.674007 -3.431133 3.185453 +519 1 0.0 7.362565 -2.662556 4.592194 +520 2 0.0 -2.672207 3.632735 1.537366 +521 1 0.0 -3.140570 4.229505 0.885827 +522 1 0.0 -3.224490 2.814389 1.696401 +523 2 0.0 -2.401667 0.867477 6.631391 +524 1 0.0 -3.070485 1.375616 6.088733 +525 1 0.0 -1.653678 0.565082 6.040570 +526 2 0.0 -4.148572 -9.294840 -0.222844 +527 1 0.0 -4.647977 -8.467877 0.035470 +528 1 0.0 -3.607990 -9.614517 0.555345 +529 2 0.0 7.741721 -5.999161 -9.583093 +530 1 0.0 8.453928 -6.332126 -8.965116 +531 1 0.0 7.146408 -5.362277 -9.093215 +532 2 0.0 -4.566492 -1.391229 -1.097981 +533 1 0.0 -3.624199 -1.128435 -0.890562 +534 1 0.0 -4.716045 -1.343816 -2.085597 +535 2 0.0 1.767707 6.176714 -5.945167 +536 1 0.0 1.827964 7.083915 -5.528808 +537 1 0.0 2.256331 5.515562 -5.375847 +538 2 0.0 -7.754320 6.448400 -0.388657 +539 1 0.0 -8.162399 5.756174 0.206568 +540 1 0.0 -7.229787 5.998933 -1.111737 +541 2 0.0 -7.216562 6.599528 6.927787 +542 1 0.0 -6.930965 5.674770 7.179297 +543 1 0.0 -6.576311 7.262991 7.314951 +544 2 0.0 -3.210799 1.376868 3.069266 +545 1 0.0 -3.647001 0.745750 2.427846 +546 1 0.0 -2.941075 2.209747 2.585984 +547 2 0.0 -1.899788 -4.680197 -4.031667 +548 1 0.0 -1.424792 -3.866773 -4.367407 +549 1 0.0 -2.213668 -4.520376 -3.095753 +550 2 0.0 -1.368197 -8.654252 -9.205426 +551 1 0.0 -1.649366 -9.517834 -8.786893 +552 1 0.0 -0.668153 -8.221071 -8.637718 +553 2 0.0 6.409938 -5.096248 5.345428 +554 1 0.0 5.779633 -4.710580 6.019205 +555 1 0.0 7.217152 -5.457190 5.812468 +556 2 0.0 -5.463623 -3.065327 -7.988372 +557 1 0.0 -5.164973 -3.527312 -8.823464 +558 1 0.0 -4.906521 -2.247841 -7.842249 +559 2 0.0 -9.129716 -3.564718 -5.923817 +560 1 0.0 -9.605475 -3.025646 -6.618839 +561 1 0.0 -9.569057 -3.426383 -5.036211 +562 2 0.0 -1.306045 3.483277 -2.187652 +563 1 0.0 -1.317521 2.625198 -2.701041 +564 1 0.0 -1.746921 4.200492 -2.727309 +565 2 0.0 4.493734 0.432920 7.162944 +566 1 0.0 4.387574 1.425177 7.227417 +567 1 0.0 5.363592 0.163231 7.575998 +568 2 0.0 -1.540145 -3.501814 -9.540307 +569 1 0.0 -0.766366 -4.135098 -9.555037 +570 1 0.0 -1.278382 -2.666914 -9.056136 +571 2 0.0 -0.213936 -6.596434 -1.260748 +572 1 0.0 0.417849 -7.240900 -1.691458 +573 1 0.0 -0.641446 -6.028360 -1.963974 +574 2 0.0 -7.547599 -8.677182 -0.265295 +575 1 0.0 -7.891266 -9.330115 0.409665 +576 1 0.0 -8.217426 -7.945645 -0.392512 +577 2 0.0 3.857495 4.794498 7.546310 +578 1 0.0 3.414581 5.446790 8.161406 +579 1 0.0 4.442486 5.287792 6.902534 +580 2 0.0 -0.562608 -5.179646 4.794169 +581 1 0.0 -0.843278 -5.273528 3.838967 +582 1 0.0 -1.251270 -5.597758 5.386560 +583 2 0.0 4.360924 -3.275960 -0.124951 +584 1 0.0 3.494483 -3.292817 0.374044 +585 1 0.0 4.541590 -4.181087 -0.509795 +586 2 0.0 9.744953 -7.960508 8.038522 +587 1 0.0 -9.817657 -8.053313 7.057155 +588 1 0.0 -9.201343 -8.316332 8.546317 +589 2 0.0 1.419073 2.536121 1.317813 +590 1 0.0 0.731593 2.694004 0.608980 +591 1 0.0 2.331506 2.565517 0.909643 +592 2 0.0 3.786552 -0.121799 -6.348594 +593 1 0.0 3.154173 -0.896449 -6.352276 +594 1 0.0 4.723702 -0.457018 -6.251749 +595 2 0.0 -5.870062 -7.118455 8.550116 +596 1 0.0 -6.010467 -8.108071 8.580882 +597 1 0.0 -5.094312 -6.873625 9.131727 +598 2 0.0 2.934218 3.728937 -3.063100 +599 1 0.0 2.702521 3.094547 -2.325627 +600 1 0.0 2.236746 3.678122 -3.777908 +601 2 0.0 -0.404232 3.127205 -8.148191 +602 1 0.0 -1.306196 2.697391 -8.106706 +603 1 0.0 0.254690 2.482531 -8.535770 +604 2 0.0 -1.148565 7.885646 -3.469412 +605 1 0.0 -0.506952 8.603494 -3.199176 +606 1 0.0 -1.398448 7.342824 -2.667599 +607 2 0.0 5.713284 9.362029 -9.682151 +608 1 0.0 5.957776 -9.740643 -8.943497 +609 1 0.0 6.142050 9.665228 9.197687 +610 2 0.0 1.491357 6.825538 2.163088 +611 1 0.0 1.660452 7.541321 2.840630 +612 1 0.0 1.444050 7.233930 1.251508 +613 2 0.0 3.134732 -9.203705 -4.926177 +614 1 0.0 2.415855 -9.167812 -4.231967 +615 1 0.0 3.818068 -8.499040 -4.735128 +616 2 0.0 -4.288759 -7.218257 -8.708826 +617 1 0.0 -4.946448 -7.968835 -8.644972 +618 1 0.0 -3.493046 -7.516277 -9.236106 +619 2 0.0 0.899046 -1.522513 3.647752 +620 1 0.0 1.601420 -0.811026 3.626369 +621 1 0.0 1.047042 -2.113248 4.440929 +622 2 0.0 9.606280 1.204683 -9.123393 +623 1 0.0 9.128286 2.070553 -9.271017 +624 1 0.0 -9.482647 1.046202 9.857255 +625 2 0.0 9.184315 -3.599434 -9.382440 +626 1 0.0 9.673820 -3.715253 -8.518166 +627 1 0.0 8.893590 -4.493487 -9.723246 +628 2 0.0 3.565391 -8.165977 3.486427 +629 1 0.0 3.899669 -8.616004 4.314517 +630 1 0.0 2.681480 -8.556186 3.228671 +631 2 0.0 -5.453383 -0.619622 -9.168003 +632 1 0.0 -6.096369 0.064778 -8.824248 +633 1 0.0 -4.890639 -0.956988 -8.413349 +634 2 0.0 -4.998375 2.051672 8.551119 +635 1 0.0 -5.568849 1.781513 9.326731 +636 1 0.0 -4.950325 1.298952 7.894534 +637 2 0.0 5.944265 -3.797362 2.292083 +638 1 0.0 6.248616 -4.628109 1.826004 +639 1 0.0 5.531905 -3.174315 1.627424 +640 2 0.0 -5.459638 -7.814248 2.455630 +641 1 0.0 -5.945488 -7.073422 2.919449 +642 1 0.0 -4.497948 -7.563749 2.344268 +643 2 0.0 1.884861 -5.109989 -0.420513 +644 1 0.0 2.006072 -4.938730 -1.398254 +645 1 0.0 1.174218 -5.801095 -0.288763 +646 2 0.0 -5.674425 -7.303301 -1.992769 +647 1 0.0 -5.719494 -7.970667 -1.249404 +648 1 0.0 -6.239066 -6.510426 -1.763573 +649 2 0.0 -1.293020 0.608890 -6.792698 +650 1 0.0 -0.545594 1.140933 -6.394848 +651 1 0.0 -0.948657 -0.283675 -7.083802 +652 2 0.0 -0.624308 -1.493986 8.545425 +653 1 0.0 0.033181 -1.073413 7.920264 +654 1 0.0 -1.511177 -1.575934 8.090729 +655 2 0.0 8.691683 -7.823837 2.352285 +656 1 0.0 9.392671 -8.505384 2.142265 +657 1 0.0 8.692224 -7.116425 1.645484 +658 2 0.0 -1.952947 8.897197 -7.704368 +659 1 0.0 -2.561741 8.850762 -8.496336 +660 1 0.0 -1.840753 9.851000 -7.425669 +661 2 0.0 9.790596 5.336687 1.442731 +662 1 0.0 9.577289 6.205698 1.889184 +663 1 0.0 8.946194 4.821734 1.295056 +664 2 0.0 -6.392568 -0.720599 -4.377259 +665 1 0.0 -6.266328 -1.244265 -3.534741 +666 1 0.0 -7.091508 -1.160199 -4.941381 +667 2 0.0 0.373017 7.694447 -0.626037 +668 1 0.0 -0.102239 7.336748 0.177817 +669 1 0.0 1.285191 8.007805 -0.361946 +670 2 0.0 1.936090 1.629205 -7.824072 +671 1 0.0 2.593176 0.942590 -8.135195 +672 1 0.0 1.851750 1.582912 -6.828711 +673 2 0.0 2.542080 -2.537819 8.209340 +674 1 0.0 2.073423 -2.089998 8.970797 +675 1 0.0 3.518825 -2.327085 8.248835 +676 2 0.0 -2.037549 -7.180008 -6.924573 +677 1 0.0 -2.705699 -7.810255 -6.529144 +678 1 0.0 -1.665969 -6.593522 -6.204877 +679 2 0.0 3.499988 -1.490533 -3.827849 +680 1 0.0 3.643479 -2.289932 -3.244435 +681 1 0.0 4.005752 -0.711839 -3.456583 +682 2 0.0 2.976770 2.217011 5.591272 +683 1 0.0 3.129689 1.423622 5.002077 +684 1 0.0 3.018203 1.933594 6.549373 +685 2 0.0 5.951528 2.145151 2.116645 +686 1 0.0 5.875687 3.142262 2.112398 +687 1 0.0 5.253045 1.760315 2.719989 +688 2 0.0 -7.704530 8.875539 9.420313 +689 1 0.0 -6.729879 8.878292 9.196601 +690 1 0.0 -7.856232 8.326998 -9.488296 +691 2 0.0 7.884819 1.732905 -2.710871 +692 1 0.0 8.050732 2.233910 -3.560263 +693 1 0.0 8.540220 2.028744 -2.015940 +694 2 0.0 8.582664 0.012687 4.566386 +695 1 0.0 8.270897 -0.693864 5.201671 +696 1 0.0 9.146351 0.677026 5.057213 +697 2 0.0 3.892730 -0.590689 -0.156211 +698 1 0.0 3.833727 0.135981 0.528237 +699 1 0.0 3.370773 -1.384868 0.154982 +700 2 0.0 6.198942 -1.590434 -6.404031 +701 1 0.0 6.371520 -2.178077 -5.613530 +702 1 0.0 5.512945 -2.017316 -6.993251 +703 2 0.0 -4.362625 -9.822350 4.221312 +704 1 0.0 -3.850240 -9.024827 3.902850 +705 1 0.0 -5.037811 -9.535182 4.900766 +706 2 0.0 -2.906446 -4.446404 -7.030401 +707 1 0.0 -2.708927 -5.391640 -7.290239 +708 1 0.0 -2.707116 -4.319225 -6.058756 +709 2 0.0 -1.643268 9.451290 0.666300 +710 1 0.0 -1.905310 9.156012 1.585074 +711 1 0.0 -0.797212 8.991235 0.396968 +712 2 0.0 -5.115127 2.559399 0.630311 +713 1 0.0 -5.057170 1.762251 0.029314 +714 1 0.0 -4.334301 3.161089 0.462143 +715 2 0.0 9.696324 6.350811 -2.610263 +716 1 0.0 9.480896 7.118593 -2.006853 +717 1 0.0 -9.141013 5.974665 -2.365034 +718 2 0.0 -5.862573 -3.638541 5.948732 +719 1 0.0 -5.979396 -2.706039 6.290481 +720 1 0.0 -6.749375 -4.100323 5.930298 +721 2 0.0 1.135919 -7.172323 7.110141 +722 1 0.0 0.355559 -6.585093 6.895204 +723 1 0.0 1.816291 -7.102825 6.380576 +724 2 0.0 3.544529 8.527325 -1.205607 +725 1 0.0 3.766522 9.084743 -2.005610 +726 1 0.0 2.904714 9.024846 -0.619852 +727 2 0.0 8.327165 8.952148 -6.070697 +728 1 0.0 7.614462 9.592112 -6.357926 +729 1 0.0 8.081757 8.027425 -6.361664 +730 2 0.0 7.054117 -6.971004 7.716356 +731 1 0.0 6.275752 -7.593400 7.798637 +732 1 0.0 7.704558 -7.336904 7.050740 +733 2 0.0 8.896396 -2.349278 -2.015362 +734 1 0.0 8.083769 -2.900269 -2.205219 +735 1 0.0 9.211029 -2.529504 -1.083415 +736 2 0.0 -1.646867 7.793483 5.793610 +737 1 0.0 -1.534382 8.038011 6.756705 +738 1 0.0 -0.752487 7.592114 5.394191 +739 2 0.0 -9.438580 6.601830 4.840975 +740 1 0.0 -9.771615 5.988721 5.557345 +741 1 0.0 -9.090929 6.061388 4.074775 +742 2 0.0 4.343136 7.744506 6.688535 +743 1 0.0 3.608899 7.080514 6.547077 +744 1 0.0 4.025369 8.467083 7.302462 +745 2 0.0 -3.054340 2.768169 -6.940667 +746 1 0.0 -3.152662 3.382358 -7.723677 +747 1 0.0 -3.804881 2.924027 -6.298486 +748 2 0.0 -8.594168 3.556138 -7.737653 +749 1 0.0 -8.773203 4.475556 -7.387486 +750 1 0.0 -7.777622 3.184404 -7.295989 +751 2 0.0 8.585571 -5.116291 -6.989340 +752 1 0.0 9.092254 -4.306698 -6.692977 +753 1 0.0 7.988593 -5.425383 -6.249016 +754 2 0.0 -5.897007 7.402459 -5.399563 +755 1 0.0 -5.002266 7.047487 -5.128577 +756 1 0.0 -5.888173 8.401212 -5.350437 +757 2 0.0 9.042980 2.606157 5.259188 +758 1 0.0 8.468486 3.418297 5.361094 +759 1 0.0 9.731869 2.771605 4.553455 +760 2 0.0 -7.766789 -9.246336 -3.453035 +761 1 0.0 -7.533139 9.547163 -3.194636 +762 1 0.0 -7.143066 -8.610103 -2.998966 +763 2 0.0 -7.374246 0.236145 8.416042 +764 1 0.0 -7.906872 0.650781 9.153868 +765 1 0.0 -7.983938 -0.010426 7.662730 +766 2 0.0 8.295453 -2.789003 -4.684871 +767 1 0.0 9.282659 -2.923191 -4.598742 +768 1 0.0 8.104543 -2.225449 -5.488587 diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/water.data-12 b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/water.data-12 similarity index 100% rename from examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/water.data-12 rename to examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/water.data-12 diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/water.data-36np b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/water.data-36np similarity index 100% rename from examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/water.data-36np rename to examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/water.data-36np diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/water.data-36p b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/water.data-36p similarity index 100% rename from examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/water.data-36p rename to examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/water.data-36p diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/water.data-h2o-12 b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/water.data-h2o-12 similarity index 100% rename from examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/water.data-h2o-12 rename to examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/water.data-h2o-12 diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/water.data-h2o-192 b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/water.data-h2o-192 similarity index 100% rename from examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/water.data-h2o-192 rename to examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/water.data-h2o-192 diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/water.data-h2o-36 b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/water.data-h2o-36 similarity index 100% rename from examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/water.data-h2o-36 rename to examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/water.data-h2o-36 diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/water.data-h2o-768 b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/water.data-h2o-768 new file mode 100644 index 0000000000..dbc80fc733 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/water.data-h2o-768 @@ -0,0 +1,785 @@ +LAMMPS data file via BUILD_WATER.f + +768 atoms +2 atom types + + 0.0 19.7309 xlo xhi + 0.0 19.7309 ylo yhi + 0.0 19.7309 zlo zhi + 0.0 0.0 0.0 xy xz yz + +Masses + +1 1.00794 +2 15.9994 + +Atoms # atomic + + 1 2 0.0 8.146092 8.175816 9.503143 + 2 1 0.0 8.695513 7.381915 9.763635 + 3 1 0.0 7.445590 7.895530 8.846838 + 4 2 0.0 -0.648941 -2.340617 -6.986901 + 5 1 0.0 -1.261110 -3.117675 -7.133292 + 6 1 0.0 0.047713 -2.587406 -6.313277 + 7 2 0.0 1.457827 9.545324 1.240768 + 8 1 0.0 1.750316 9.523045 2.196777 + 9 1 0.0 1.719245 8.690652 0.792219 +10 2 0.0 3.050964 6.967016 9.109649 +11 1 0.0 3.119442 7.771068 9.700252 +12 1 0.0 3.453080 6.177573 9.573420 +13 2 0.0 5.411645 8.246592 1.238461 +14 1 0.0 5.042420 8.839551 0.522869 +15 1 0.0 4.748851 7.528694 1.451360 +16 2 0.0 -0.312447 4.555391 -4.768318 +17 1 0.0 0.555938 4.273801 -4.360133 +18 1 0.0 -0.136922 5.192778 -5.518603 +19 2 0.0 -2.746843 1.568327 -4.415606 +20 1 0.0 -1.894341 2.090891 -4.428560 +21 1 0.0 -2.702711 0.841498 -5.101005 +22 2 0.0 7.830666 -8.864947 -0.826576 +23 1 0.0 7.829396 -9.598479 -0.146923 +24 1 0.0 8.691264 -8.358901 -0.769222 +25 2 0.0 5.859306 -0.348997 3.613676 +26 1 0.0 5.903731 -1.320701 3.381689 +27 1 0.0 6.244709 0.190386 2.864989 +28 2 0.0 0.216545 3.043623 7.834498 +29 1 0.0 1.062774 2.566764 7.596799 +30 1 0.0 -0.316154 3.210819 7.004873 +31 2 0.0 7.317199 2.132506 -7.458793 +32 1 0.0 8.268678 2.438977 -7.486438 +33 1 0.0 6.908322 2.393222 -6.584238 +34 2 0.0 -4.489069 9.737456 -5.378497 +35 1 0.0 -3.915846 8.975169 -5.679051 +36 1 0.0 -3.915952 -9.292732 -4.953524 +37 2 0.0 -1.601990 -9.056354 5.986024 +38 1 0.0 -1.063218 -8.271736 5.679266 +39 1 0.0 -1.114855 -9.528398 6.720784 +40 2 0.0 -5.639013 2.992153 3.547275 +41 1 0.0 -5.043844 2.958397 2.744383 +42 1 0.0 -6.022792 2.084292 3.716097 +43 2 0.0 -0.552248 -4.307806 0.651525 +44 1 0.0 -0.568731 -5.269545 0.378054 +45 1 0.0 -1.322177 -4.121591 1.261880 +46 2 0.0 -4.070723 -1.892089 8.339834 +47 1 0.0 -4.406641 -2.708358 8.809796 +48 1 0.0 -3.617193 -1.291351 8.998183 +49 2 0.0 3.665194 -7.341317 -6.939547 +50 1 0.0 4.309453 -8.050832 -6.654031 +51 1 0.0 3.734576 -7.206284 -7.927956 +52 2 0.0 2.374664 -6.849559 -2.935218 +53 1 0.0 3.180464 -7.423653 -3.080486 +54 1 0.0 1.766832 -6.922032 -3.725969 +55 2 0.0 -4.552459 -6.461823 -6.117266 +56 1 0.0 -3.664306 -6.284179 -6.541091 +57 1 0.0 -4.455275 -7.179941 -5.428164 +58 2 0.0 -2.121390 -1.693805 2.414748 +59 1 0.0 -2.037666 -2.684947 2.311654 +60 1 0.0 -1.412169 -1.241366 1.874097 +61 2 0.0 1.988704 -9.356247 8.570822 +62 1 0.0 1.230994 -8.762854 8.842412 +63 1 0.0 1.658850 9.435420 8.475315 +64 2 0.0 -3.409299 6.436516 -4.652317 +65 1 0.0 -3.012075 5.959257 -3.868457 +66 1 0.0 -3.026182 7.358389 -4.710395 +67 2 0.0 -6.399535 5.640999 -7.697066 +68 1 0.0 -5.903897 4.799105 -7.910508 +69 1 0.0 -6.853846 5.978466 -8.521516 +70 2 0.0 -7.254331 -3.300686 -3.255012 +71 1 0.0 -7.802127 -2.465167 -3.297771 +72 1 0.0 -6.508803 -3.177302 -2.600059 +73 2 0.0 0.674346 -2.989249 5.966171 +74 1 0.0 1.260206 -2.248103 6.293997 +75 1 0.0 0.091964 -2.651540 5.226722 +76 2 0.0 -9.629974 4.871715 6.989957 +77 1 0.0 -9.595904 5.032189 7.976408 +78 1 0.0 -8.777844 4.441000 6.692702 +79 2 0.0 8.815069 4.809842 -7.012005 +80 1 0.0 9.489868 5.023925 -7.718273 +81 1 0.0 8.689892 5.604986 -6.418645 +82 2 0.0 -8.236796 2.863286 9.359241 +83 1 0.0 -8.261452 2.078400 -9.752465 +84 1 0.0 -7.780286 3.629863 9.810858 +85 2 0.0 -2.442904 -7.880466 -2.565553 +86 1 0.0 -1.699702 -7.233648 -2.736657 +87 1 0.0 -2.269993 -8.727442 -3.068279 +88 2 0.0 0.784306 1.886938 -1.544831 +89 1 0.0 0.370614 1.166947 -0.987631 +90 1 0.0 1.524116 1.499243 -2.094717 +91 2 0.0 -5.122708 -9.596547 9.805119 +92 1 0.0 -4.654734 9.400495 9.312659 +93 1 0.0 -4.466814 -9.113090 -9.346020 +94 2 0.0 3.646996 5.375810 -8.345535 +95 1 0.0 3.740407 6.115227 -7.678799 +96 1 0.0 2.736378 4.969945 -8.267765 +97 2 0.0 -4.525966 -4.803608 -1.527062 +98 1 0.0 -3.564429 -4.755876 -1.256565 +99 1 0.0 -4.995770 -5.487300 -0.968627 +100 2 0.0 -7.888477 0.962955 -6.906463 +101 1 0.0 -7.669991 1.057944 -7.877669 +102 1 0.0 -8.651010 0.325305 -6.797175 +103 2 0.0 -2.791735 4.221761 5.851349 +104 1 0.0 -2.395400 3.700634 6.607223 +105 1 0.0 -2.064496 4.699226 5.358246 +106 2 0.0 6.380223 7.145988 -2.043507 +107 1 0.0 6.604816 7.877112 -2.687724 +108 1 0.0 6.396842 7.506680 -1.110970 +109 2 0.0 6.324263 5.470732 6.300853 +110 1 0.0 6.164663 6.117189 7.046924 +111 1 0.0 5.835940 5.777449 5.483868 +112 2 0.0 -7.303614 1.201642 -2.417690 +113 1 0.0 -6.510124 0.623206 -2.606863 +114 1 0.0 -7.036984 2.163521 -2.478502 +115 2 0.0 -7.418771 9.022069 5.400086 +116 1 0.0 -7.403966 8.757654 6.364381 +117 1 0.0 -6.782475 8.446205 4.886756 +118 2 0.0 -1.124527 5.892657 3.708795 +119 1 0.0 -0.759406 5.034448 4.069578 +120 1 0.0 -1.088008 6.595305 4.419395 +121 2 0.0 7.862676 2.667454 8.141660 +122 1 0.0 7.870703 3.485347 8.716975 +123 1 0.0 7.562431 2.911500 7.219546 +124 2 0.0 -3.432235 4.549089 -9.835016 +125 1 0.0 -4.155623 5.024928 9.395551 +126 1 0.0 -2.803984 4.120810 9.246318 +127 2 0.0 9.308164 -1.464703 -7.164929 +128 1 0.0 9.474730 -1.990145 -6.330564 +129 1 0.0 8.669044 -1.963108 -7.750692 +130 2 0.0 -5.772827 -0.029641 1.579903 +131 1 0.0 -4.848102 0.019179 1.202410 +132 1 0.0 -6.429013 -0.166263 0.837775 +133 2 0.0 2.786796 -3.213622 2.212127 +134 1 0.0 2.304196 -3.992386 2.612907 +135 1 0.0 2.335610 -2.364571 2.486978 +136 2 0.0 5.143558 9.806757 -3.222747 +137 1 0.0 5.881948 -9.404640 -2.792696 +138 1 0.0 4.790817 9.130821 -2.575688 +139 2 0.0 -7.871195 3.421956 0.726159 +140 1 0.0 -8.367353 4.277970 0.871309 +141 1 0.0 -7.472189 3.419329 -0.190785 +142 2 0.0 -8.083693 -3.677550 4.327839 +143 1 0.0 -7.628094 -3.315249 3.514716 +144 1 0.0 -9.058546 -3.795703 4.138893 +145 2 0.0 8.708323 7.472737 2.766567 +146 1 0.0 8.190471 8.123070 3.322351 +147 1 0.0 9.597398 7.304380 3.192244 +148 2 0.0 2.144425 -8.829829 -1.081773 +149 1 0.0 1.901563 -8.884327 -2.050302 +150 1 0.0 1.538740 -9.423827 -0.552328 +151 2 0.0 0.628307 -5.429599 9.688035 +152 1 0.0 1.422720 -6.036432 9.713742 +153 1 0.0 0.776660 -4.715086 9.004322 +154 2 0.0 -5.930370 8.612388 -2.524866 +155 1 0.0 -6.547238 8.853755 -3.274009 +156 1 0.0 -5.707887 9.433149 -1.998697 +157 2 0.0 -9.270072 1.916333 2.981610 +158 1 0.0 -9.537950 1.348799 2.203056 +159 1 0.0 9.727661 2.563692 3.190076 +160 2 0.0 1.707058 0.129196 7.489601 +161 1 0.0 2.415723 0.775503 7.772587 +162 1 0.0 2.104489 -0.554131 6.877136 +163 2 0.0 9.247027 -0.305438 -4.153472 +164 1 0.0 9.255133 -1.302845 -4.224973 +165 1 0.0 9.363782 -0.038893 -3.196747 +166 2 0.0 -8.621631 -9.299146 2.494840 +167 1 0.0 -8.487351 -9.292756 3.485763 +168 1 0.0 -9.572306 -9.069956 2.285821 +169 2 0.0 5.102113 -7.126110 -2.308541 +170 1 0.0 4.886138 -8.058325 -2.598937 +171 1 0.0 6.046700 -7.089003 -1.982384 +172 2 0.0 5.133104 -7.455012 9.613800 +173 1 0.0 4.963233 -7.664664 8.650894 +174 1 0.0 5.847991 -6.759138 9.682324 +175 2 0.0 -7.357778 -5.085727 0.653667 +176 1 0.0 -7.893148 -5.606131 1.318919 +177 1 0.0 -6.401376 -5.374653 0.696294 +178 2 0.0 -1.698588 7.899402 8.616415 +179 1 0.0 -2.695834 7.931060 8.549340 +180 1 0.0 -1.436120 7.480145 9.485515 +181 2 0.0 4.116086 -4.920753 8.459567 +182 1 0.0 4.811257 -5.167047 7.784232 +183 1 0.0 3.991872 -3.928505 8.463386 +184 2 0.0 -4.431477 8.026773 2.024374 +185 1 0.0 -3.589613 7.584588 2.333790 +186 1 0.0 -5.003937 8.243923 2.815029 +187 2 0.0 -4.413204 5.329754 0.238133 +188 1 0.0 -4.809559 5.499234 1.140451 +189 1 0.0 -5.123696 4.993958 -0.380285 +190 2 0.0 -5.358914 2.470083 -8.403967 +191 1 0.0 -4.605309 2.199592 -7.804874 +192 1 0.0 -5.021452 2.569208 -9.340073 +193 2 0.0 6.618430 7.538342 -7.715023 +194 1 0.0 6.701058 6.964786 -8.530012 +195 1 0.0 5.907798 8.226326 -7.862267 +196 2 0.0 3.936896 4.145693 2.651834 +197 1 0.0 4.274548 3.479083 3.316380 +198 1 0.0 3.290906 4.764322 3.099043 +199 2 0.0 9.394972 -0.642165 7.293398 +200 1 0.0 -9.582162 -0.228934 7.804420 +201 1 0.0 9.020355 -1.409351 7.814059 +202 2 0.0 -8.595830 -6.770640 -9.352237 +203 1 0.0 -8.685624 -5.875901 -8.914768 +204 1 0.0 -9.176349 -7.432984 -8.878637 +205 2 0.0 0.876002 1.243773 -4.421983 +206 1 0.0 0.502946 0.975305 -5.310102 +207 1 0.0 1.671281 1.834274 -4.559241 +208 2 0.0 -7.448560 -4.533663 8.886024 +209 1 0.0 -8.209191 -4.690866 9.515888 +210 1 0.0 -6.726844 -4.024900 9.355371 +211 2 0.0 -8.116472 4.101557 4.482834 +212 1 0.0 -8.326429 3.887364 3.528875 +213 1 0.0 -7.621934 4.969513 4.528509 +214 2 0.0 9.087291 -7.502163 5.326608 +215 1 0.0 9.661746 -7.476452 6.144741 +216 1 0.0 8.819388 -6.571329 5.078058 +217 2 0.0 5.868089 -4.246555 -7.090597 +218 1 0.0 5.297481 -4.329382 -6.273563 +219 1 0.0 5.425287 -3.634421 -7.745745 +220 2 0.0 9.421949 -4.498548 7.297052 +221 1 0.0 8.838440 -5.178714 7.740776 +222 1 0.0 8.864048 -3.914573 6.707375 +223 2 0.0 6.698764 9.066894 7.181988 +224 1 0.0 5.820211 8.871518 6.746129 +225 1 0.0 7.180313 9.771181 6.660365 +226 2 0.0 -3.712577 -5.929718 3.881319 +227 1 0.0 -3.700617 -5.317478 3.090737 +228 1 0.0 -4.337025 -6.690469 3.704339 +229 2 0.0 7.273276 9.694908 3.594331 +230 1 0.0 6.677032 -9.239315 3.693679 +231 1 0.0 6.957844 9.136062 2.827394 +232 2 0.0 -7.759655 -7.439841 5.636521 +233 1 0.0 -8.279714 -8.193580 5.234755 +234 1 0.0 -7.264863 -6.954711 4.915530 +235 2 0.0 -4.015040 6.527266 4.848873 +236 1 0.0 -3.082725 6.172318 4.779590 +237 1 0.0 -4.549707 5.942806 5.459232 +238 2 0.0 -6.227861 3.572288 -5.186352 +239 1 0.0 -6.817031 3.475884 -4.384115 +240 1 0.0 -6.193620 2.703891 -5.681039 +241 2 0.0 -4.259415 -4.800757 9.795822 +242 1 0.0 -4.013172 -4.586617 8.850567 +243 1 0.0 -3.723027 -5.583753 -9.620066 +244 2 0.0 -0.023555 -6.771664 -4.594676 +245 1 0.0 0.813481 -7.315567 -4.535191 +246 1 0.0 -0.582301 -6.929684 -3.780531 +247 2 0.0 3.198847 0.966297 -2.637015 +248 1 0.0 2.457974 1.158101 -3.280690 +249 1 0.0 3.909862 1.663317 -2.729867 +250 2 0.0 7.405683 -1.158627 -9.342166 +251 1 0.0 6.457217 -0.890865 -9.172709 +252 1 0.0 8.010818 -0.644752 -8.734100 +253 2 0.0 -4.863641 -9.546506 6.927163 +254 1 0.0 -4.442015 9.783831 6.113642 +255 1 0.0 -4.230176 -9.613255 7.698050 +256 2 0.0 3.554390 -2.760560 -7.525742 +257 1 0.0 4.197761 -2.220737 -6.982912 +258 1 0.0 3.062352 -2.158887 -8.154939 +259 2 0.0 5.790796 4.342776 -2.657404 +260 1 0.0 6.081752 3.764874 -1.894925 +261 1 0.0 6.333443 4.123086 -3.468127 +262 2 0.0 9.077585 -5.107375 -2.867577 +263 1 0.0 8.790411 -4.250612 -2.439220 +264 1 0.0 8.433046 -5.832960 -2.626547 +265 2 0.0 8.430582 0.933430 0.349905 +266 1 0.0 8.244280 0.794876 -0.622769 +267 1 0.0 7.600787 1.255530 0.805636 +268 2 0.0 -7.101550 -8.934833 -6.853252 +269 1 0.0 -7.661523 -9.474065 -6.224237 +270 1 0.0 -6.320736 -8.551801 -6.359678 +271 2 0.0 7.462820 -4.360788 -0.135335 +272 1 0.0 6.952387 -3.672086 -0.650260 +273 1 0.0 7.158626 -4.357976 0.817271 +274 2 0.0 -7.573806 7.473411 2.699432 +275 1 0.0 -8.453263 7.644038 2.255088 +276 1 0.0 -7.404956 8.179945 3.386672 +277 2 0.0 9.110124 5.543813 9.611053 +278 1 0.0 9.763755 4.869367 9.267705 +279 1 0.0 9.116434 6.347230 9.015668 +280 2 0.0 3.871859 3.027359 9.719076 +281 1 0.0 3.959369 3.799889 9.090157 +282 1 0.0 3.685563 2.193720 9.199134 +283 2 0.0 7.750245 -6.674759 -4.620366 +284 1 0.0 8.408725 -6.623014 -5.371183 +285 1 0.0 7.615821 -5.763320 -4.231509 +286 2 0.0 4.022740 -6.755903 0.447577 +287 1 0.0 4.745458 -6.098102 0.235500 +288 1 0.0 3.271331 -6.646856 -0.203186 +289 2 0.0 1.337742 9.515378 -7.876257 +290 1 0.0 2.105829 8.889188 -8.010152 +291 1 0.0 1.537023 -9.343246 -8.322911 +292 2 0.0 -8.366464 -0.945224 -9.047274 +293 1 0.0 -8.934292 -0.185352 -8.730783 +294 1 0.0 -7.444493 -0.851398 -8.671553 +295 2 0.0 6.796349 -2.433627 7.273050 +296 1 0.0 6.225920 -1.873691 6.672149 +297 1 0.0 6.216506 -3.058280 7.796110 +298 2 0.0 6.029855 -7.158037 2.307396 +299 1 0.0 6.054712 -8.133167 2.087163 +300 1 0.0 6.392533 -6.633077 1.537408 +301 2 0.0 -2.801225 7.622347 -1.294480 +302 1 0.0 -2.760764 8.480277 -0.782309 +303 1 0.0 -2.327585 7.733102 -2.168207 +304 2 0.0 2.660795 -3.983464 -2.992304 +305 1 0.0 3.000453 -4.450746 -3.808564 +306 1 0.0 3.102390 -3.089872 -2.911760 +307 2 0.0 -9.637999 8.581355 7.280744 +308 1 0.0 9.244006 8.082383 7.455329 +309 1 0.0 -8.884242 7.931922 7.180310 +310 2 0.0 3.180759 0.156765 3.844718 +311 1 0.0 2.497145 0.469586 3.185314 +312 1 0.0 3.287966 -0.834566 3.768764 +313 2 0.0 4.433119 -8.866661 6.074526 +314 1 0.0 4.600341 -9.602598 6.730600 +315 1 0.0 4.423239 -9.242186 5.147766 +316 2 0.0 6.110623 1.966616 5.081876 +317 1 0.0 6.947708 2.095931 5.613446 +318 1 0.0 5.354098 1.749905 5.698890 +319 2 0.0 -3.929548 -2.356438 -5.030748 +320 1 0.0 -4.457271 -2.834068 -5.733156 +321 1 0.0 -4.529512 -1.732976 -4.529411 +322 2 0.0 -2.090869 -7.272756 0.987889 +323 1 0.0 -1.442905 -8.033841 1.017742 +324 1 0.0 -1.653683 -6.479206 0.564634 +325 2 0.0 -2.459980 -2.061770 6.125679 +326 1 0.0 -1.953251 -2.838250 5.751105 +327 1 0.0 -1.833155 -1.465248 6.626929 +328 2 0.0 -6.788122 5.323385 -3.171212 +329 1 0.0 -5.903059 5.712268 -2.915413 +330 1 0.0 -7.466263 5.549748 -2.472009 +331 2 0.0 -0.176237 -1.258054 -4.418823 +332 1 0.0 0.462430 -1.475519 -3.680708 +333 1 0.0 0.231696 -0.571986 -5.021236 +334 2 0.0 6.873923 4.792593 3.511261 +335 1 0.0 6.176717 5.465129 3.759454 +336 1 0.0 7.761961 5.087394 3.864079 +337 2 0.0 1.958748 7.192444 -3.148737 +338 1 0.0 1.005709 6.912889 -3.032269 +339 1 0.0 2.014095 8.190832 -3.161284 +340 2 0.0 -2.812414 0.663610 -0.065130 +341 1 0.0 -3.164274 0.466041 0.849835 +342 1 0.0 -1.829416 0.839773 -0.013359 +343 2 0.0 1.285095 -1.213281 -8.926999 +344 1 0.0 1.918044 -0.440211 -8.968695 +345 1 0.0 0.548660 -1.077225 -9.589685 +346 2 0.0 9.284252 -8.944012 -3.233563 +347 1 0.0 8.506420 -8.335960 -3.392464 +348 1 0.0 9.027028 -9.648316 -2.571906 +349 2 0.0 1.026062 6.687290 5.748419 +350 1 0.0 0.051248 6.475281 5.817630 +351 1 0.0 1.539612 6.103435 6.377211 +352 2 0.0 4.317142 6.835462 3.324124 +353 1 0.0 4.455392 6.944195 4.308534 +354 1 0.0 5.107247 6.369333 2.926057 +355 2 0.0 -4.869548 0.424979 -6.656699 +356 1 0.0 -5.682750 0.349545 -6.079627 +357 1 0.0 -5.021689 1.121826 -7.357597 +358 2 0.0 -7.606322 2.295211 6.680292 +359 1 0.0 -7.383543 1.888541 5.794296 +360 1 0.0 -8.439520 2.841745 6.596133 +361 2 0.0 6.568463 -1.532435 0.108478 +362 1 0.0 5.980321 -0.934506 0.653061 +363 1 0.0 6.149661 -1.686806 -0.786382 +364 2 0.0 -1.112442 -1.769848 -1.416762 +365 1 0.0 -1.162294 -1.505675 -2.379948 +366 1 0.0 -0.154367 -1.827461 -1.136098 +367 2 0.0 -1.345945 -6.303124 7.832518 +368 1 0.0 -2.221823 -6.608063 8.206483 +369 1 0.0 -0.886558 -5.714168 8.497419 +370 2 0.0 -9.458086 3.113072 -4.583654 +371 1 0.0 9.833051 3.642433 -3.858103 +372 1 0.0 -8.813456 2.464393 -4.179096 +373 2 0.0 -5.469477 7.055455 9.665181 +374 1 0.0 -4.526603 7.295811 -9.834984 +375 1 0.0 -5.509656 6.096837 9.383336 +376 2 0.0 -5.635593 -3.416325 3.009528 +377 1 0.0 -6.544023 -3.575720 2.623072 +378 1 0.0 -5.507285 -4.000147 3.811207 +379 2 0.0 0.090257 5.862392 -9.413984 +380 1 0.0 0.292515 6.516051 9.587610 +381 1 0.0 -0.583749 5.198827 -9.738635 +382 2 0.0 -8.891406 -0.882347 3.231834 +383 1 0.0 -8.341960 -0.123146 3.580722 +384 1 0.0 -9.803671 -0.848753 3.640054 +385 2 0.0 -2.336468 6.027634 -7.185886 +386 1 0.0 -1.603688 6.681302 -6.996809 +387 1 0.0 -2.958351 6.412196 -7.868069 +388 2 0.0 2.253219 -5.270065 5.273186 +389 1 0.0 1.598465 -5.325522 4.519381 +390 1 0.0 2.078302 -4.442365 5.806400 +391 2 0.0 0.749866 3.761148 4.025411 +392 1 0.0 0.044131 4.388740 4.354145 +393 1 0.0 1.589668 4.271455 3.840156 +394 2 0.0 0.058719 -5.317676 -7.261317 +395 1 0.0 0.046547 -4.860609 -6.371968 +396 1 0.0 -0.776009 -5.091893 -7.763563 +397 2 0.0 -0.780276 0.791576 4.351884 +398 1 0.0 0.036013 0.272672 4.605679 +399 1 0.0 -0.641438 1.758023 4.567994 +400 2 0.0 -5.068889 0.039612 6.124301 +401 1 0.0 -4.171327 -0.368663 6.290716 +402 1 0.0 -4.978440 0.786194 5.465185 +403 2 0.0 -9.317453 -6.539071 -0.860282 +404 1 0.0 -8.877151 -6.810862 -1.716006 +405 1 0.0 -9.584079 -7.355800 -0.348555 +406 2 0.0 1.466844 -9.703353 4.410279 +407 1 0.0 0.731342 9.366914 4.259747 +408 1 0.0 2.347105 9.597884 4.208862 +409 2 0.0 -2.566626 -0.128880 -9.534465 +410 1 0.0 -1.895767 -0.859772 -9.659946 +411 1 0.0 -3.183281 -0.103764 9.409558 +412 2 0.0 -9.093310 -5.991537 2.927458 +413 1 0.0 -9.489133 -6.623645 2.261303 +414 1 0.0 -9.825515 -5.481953 3.379343 +415 2 0.0 3.476298 -4.764137 -5.597214 +416 1 0.0 3.113871 -4.033587 -6.175956 +417 1 0.0 3.817811 -5.507048 -6.172933 +418 2 0.0 -0.196336 5.026832 0.428892 +419 1 0.0 0.461963 4.458281 0.922240 +420 1 0.0 -0.770368 5.517359 1.084536 +421 2 0.0 -9.664811 -3.225047 1.681090 +422 1 0.0 9.163429 -3.051783 1.287054 +423 1 0.0 -8.978787 -2.685812 1.192626 +424 2 0.0 5.878143 -3.213972 -3.508662 +425 1 0.0 6.871295 -3.101866 -3.475765 +426 1 0.0 5.644436 -3.920831 -4.176294 +427 2 0.0 6.936540 6.229052 -4.648912 +428 1 0.0 6.960295 6.356998 -5.640409 +429 1 0.0 5.990566 6.098064 -4.352307 +430 2 0.0 -8.875361 8.433170 -7.622522 +431 1 0.0 -9.176878 8.180155 -8.541799 +432 1 0.0 -8.164252 9.133388 -7.685902 +433 2 0.0 -8.960429 7.939382 -4.721064 +434 1 0.0 -9.612114 8.028855 -3.967870 +435 1 0.0 -8.998289 7.009056 -5.085839 +436 2 0.0 -8.412653 -0.928094 -0.235733 +437 1 0.0 -7.980981 -1.570696 0.397293 +438 1 0.0 -8.162090 0.006746 0.015845 +439 2 0.0 -5.446621 4.476118 6.490451 +440 1 0.0 -6.065906 5.131853 6.058598 +441 1 0.0 -4.883755 4.037863 5.789656 +442 2 0.0 -4.526831 -5.290946 1.285536 +443 1 0.0 -4.089361 -4.399626 1.166507 +444 1 0.0 -4.197234 -5.920615 0.582057 +445 2 0.0 3.000268 5.882226 -0.653164 +446 1 0.0 3.320318 4.977029 -0.932781 +447 1 0.0 3.221941 6.548703 -1.364971 +448 2 0.0 4.724913 0.302536 -9.456871 +449 1 0.0 3.863261 -0.143322 -9.699291 +450 1 0.0 5.124623 -0.154407 -8.662242 +451 2 0.0 -7.584899 -6.387555 -4.225738 +452 1 0.0 -7.357361 -5.457301 -3.937895 +453 1 0.0 -8.449105 -6.378816 -4.728801 +454 2 0.0 9.740005 3.747920 -1.823561 +455 1 0.0 -9.535142 3.466059 -2.667886 +456 1 0.0 -9.519766 4.542080 -1.439647 +457 2 0.0 4.384458 -2.258322 5.471334 +458 1 0.0 4.482899 -1.528602 6.147958 +459 1 0.0 3.961198 -1.890326 4.643428 +460 2 0.0 6.002497 0.613883 -4.801514 +461 1 0.0 6.454039 1.136452 -5.524723 +462 1 0.0 5.192541 1.109626 -4.488127 +463 2 0.0 5.978181 4.858329 -6.888922 +464 1 0.0 6.128913 4.649246 -5.922711 +465 1 0.0 5.109690 5.342866 -6.993552 +466 2 0.0 9.669363 8.796950 -0.469741 +467 1 0.0 9.222476 9.032155 0.393376 +468 1 0.0 -9.296001 8.178794 -0.291122 +469 2 0.0 -4.103366 -5.431198 7.023719 +470 1 0.0 -4.927234 -4.993813 6.663254 +471 1 0.0 -3.403288 -5.462497 6.310339 +472 2 0.0 3.701686 3.371320 -5.982586 +473 1 0.0 3.632450 4.027175 -6.734291 +474 1 0.0 3.226921 2.527254 -6.231887 +475 2 0.0 0.019939 -9.471047 -5.620556 +476 1 0.0 -0.127643 -8.649392 -6.171103 +477 1 0.0 -0.557286 9.519527 -5.965221 +478 2 0.0 -3.900892 4.285350 -2.688832 +479 1 0.0 -4.720367 4.056054 -2.163585 +480 1 0.0 -3.148067 4.485134 -2.061664 +481 2 0.0 -9.785483 -7.834236 -6.038113 +482 1 0.0 9.560885 -8.071786 -6.930155 +483 1 0.0 9.204597 -7.610043 -5.404875 +484 2 0.0 0.636994 -6.718220 1.547091 +485 1 0.0 0.208169 -6.988899 0.685208 +486 1 0.0 0.641337 -5.720776 1.618404 +487 2 0.0 4.636460 7.092764 -5.904051 +488 1 0.0 4.792782 7.461356 -6.820405 +489 1 0.0 5.021362 7.716505 -5.223759 +490 2 0.0 -7.892644 -2.139954 6.923376 +491 1 0.0 -8.749158 -1.629466 6.999453 +492 1 0.0 -7.139822 -1.581757 7.272195 +493 2 0.0 -6.920410 -5.015973 -6.734548 +494 1 0.0 -7.324962 -5.487325 -7.518234 +495 1 0.0 -7.638754 -4.547693 -6.220061 +496 2 0.0 5.374210 1.682544 -0.747411 +497 1 0.0 6.011735 1.805309 -1.507996 +498 1 0.0 4.960070 0.774027 -0.802953 +499 2 0.0 -0.867631 8.710880 3.343337 +500 1 0.0 0.064041 8.357396 3.259459 +501 1 0.0 -1.312564 8.693580 2.447940 +502 2 0.0 5.942948 -9.295135 -6.406698 +503 1 0.0 6.721824 -8.667986 -6.412700 +504 1 0.0 6.153739 9.647998 -5.827853 +505 2 0.0 8.162466 -9.289707 -8.450675 +506 1 0.0 8.094324 -8.352756 -8.793427 +507 1 0.0 8.802704 -9.806723 -9.018821 +508 2 0.0 6.074197 5.588351 0.997491 +509 1 0.0 6.214966 6.258138 1.726579 +510 1 0.0 5.118959 5.612437 0.702633 +511 2 0.0 1.154649 -0.659420 0.099565 +512 1 0.0 1.551042 -0.486708 -0.802124 +513 1 0.0 1.887545 -0.753874 0.773317 +514 2 0.0 6.400963 5.211357 9.489401 +515 1 0.0 5.802048 4.818291 -9.543744 +516 1 0.0 7.353414 5.003441 9.712128 +517 2 0.0 8.073922 -3.094983 4.038137 +518 1 0.0 7.674007 -3.431133 3.185453 +519 1 0.0 7.362565 -2.662556 4.592194 +520 2 0.0 -2.672207 3.632735 1.537366 +521 1 0.0 -3.140570 4.229505 0.885827 +522 1 0.0 -3.224490 2.814389 1.696401 +523 2 0.0 -2.401667 0.867477 6.631391 +524 1 0.0 -3.070485 1.375616 6.088733 +525 1 0.0 -1.653678 0.565082 6.040570 +526 2 0.0 -4.148572 -9.294840 -0.222844 +527 1 0.0 -4.647977 -8.467877 0.035470 +528 1 0.0 -3.607990 -9.614517 0.555345 +529 2 0.0 7.741721 -5.999161 -9.583093 +530 1 0.0 8.453928 -6.332126 -8.965116 +531 1 0.0 7.146408 -5.362277 -9.093215 +532 2 0.0 -4.566492 -1.391229 -1.097981 +533 1 0.0 -3.624199 -1.128435 -0.890562 +534 1 0.0 -4.716045 -1.343816 -2.085597 +535 2 0.0 1.767707 6.176714 -5.945167 +536 1 0.0 1.827964 7.083915 -5.528808 +537 1 0.0 2.256331 5.515562 -5.375847 +538 2 0.0 -7.754320 6.448400 -0.388657 +539 1 0.0 -8.162399 5.756174 0.206568 +540 1 0.0 -7.229787 5.998933 -1.111737 +541 2 0.0 -7.216562 6.599528 6.927787 +542 1 0.0 -6.930965 5.674770 7.179297 +543 1 0.0 -6.576311 7.262991 7.314951 +544 2 0.0 -3.210799 1.376868 3.069266 +545 1 0.0 -3.647001 0.745750 2.427846 +546 1 0.0 -2.941075 2.209747 2.585984 +547 2 0.0 -1.899788 -4.680197 -4.031667 +548 1 0.0 -1.424792 -3.866773 -4.367407 +549 1 0.0 -2.213668 -4.520376 -3.095753 +550 2 0.0 -1.368197 -8.654252 -9.205426 +551 1 0.0 -1.649366 -9.517834 -8.786893 +552 1 0.0 -0.668153 -8.221071 -8.637718 +553 2 0.0 6.409938 -5.096248 5.345428 +554 1 0.0 5.779633 -4.710580 6.019205 +555 1 0.0 7.217152 -5.457190 5.812468 +556 2 0.0 -5.463623 -3.065327 -7.988372 +557 1 0.0 -5.164973 -3.527312 -8.823464 +558 1 0.0 -4.906521 -2.247841 -7.842249 +559 2 0.0 -9.129716 -3.564718 -5.923817 +560 1 0.0 -9.605475 -3.025646 -6.618839 +561 1 0.0 -9.569057 -3.426383 -5.036211 +562 2 0.0 -1.306045 3.483277 -2.187652 +563 1 0.0 -1.317521 2.625198 -2.701041 +564 1 0.0 -1.746921 4.200492 -2.727309 +565 2 0.0 4.493734 0.432920 7.162944 +566 1 0.0 4.387574 1.425177 7.227417 +567 1 0.0 5.363592 0.163231 7.575998 +568 2 0.0 -1.540145 -3.501814 -9.540307 +569 1 0.0 -0.766366 -4.135098 -9.555037 +570 1 0.0 -1.278382 -2.666914 -9.056136 +571 2 0.0 -0.213936 -6.596434 -1.260748 +572 1 0.0 0.417849 -7.240900 -1.691458 +573 1 0.0 -0.641446 -6.028360 -1.963974 +574 2 0.0 -7.547599 -8.677182 -0.265295 +575 1 0.0 -7.891266 -9.330115 0.409665 +576 1 0.0 -8.217426 -7.945645 -0.392512 +577 2 0.0 3.857495 4.794498 7.546310 +578 1 0.0 3.414581 5.446790 8.161406 +579 1 0.0 4.442486 5.287792 6.902534 +580 2 0.0 -0.562608 -5.179646 4.794169 +581 1 0.0 -0.843278 -5.273528 3.838967 +582 1 0.0 -1.251270 -5.597758 5.386560 +583 2 0.0 4.360924 -3.275960 -0.124951 +584 1 0.0 3.494483 -3.292817 0.374044 +585 1 0.0 4.541590 -4.181087 -0.509795 +586 2 0.0 9.744953 -7.960508 8.038522 +587 1 0.0 -9.817657 -8.053313 7.057155 +588 1 0.0 -9.201343 -8.316332 8.546317 +589 2 0.0 1.419073 2.536121 1.317813 +590 1 0.0 0.731593 2.694004 0.608980 +591 1 0.0 2.331506 2.565517 0.909643 +592 2 0.0 3.786552 -0.121799 -6.348594 +593 1 0.0 3.154173 -0.896449 -6.352276 +594 1 0.0 4.723702 -0.457018 -6.251749 +595 2 0.0 -5.870062 -7.118455 8.550116 +596 1 0.0 -6.010467 -8.108071 8.580882 +597 1 0.0 -5.094312 -6.873625 9.131727 +598 2 0.0 2.934218 3.728937 -3.063100 +599 1 0.0 2.702521 3.094547 -2.325627 +600 1 0.0 2.236746 3.678122 -3.777908 +601 2 0.0 -0.404232 3.127205 -8.148191 +602 1 0.0 -1.306196 2.697391 -8.106706 +603 1 0.0 0.254690 2.482531 -8.535770 +604 2 0.0 -1.148565 7.885646 -3.469412 +605 1 0.0 -0.506952 8.603494 -3.199176 +606 1 0.0 -1.398448 7.342824 -2.667599 +607 2 0.0 5.713284 9.362029 -9.682151 +608 1 0.0 5.957776 -9.740643 -8.943497 +609 1 0.0 6.142050 9.665228 9.197687 +610 2 0.0 1.491357 6.825538 2.163088 +611 1 0.0 1.660452 7.541321 2.840630 +612 1 0.0 1.444050 7.233930 1.251508 +613 2 0.0 3.134732 -9.203705 -4.926177 +614 1 0.0 2.415855 -9.167812 -4.231967 +615 1 0.0 3.818068 -8.499040 -4.735128 +616 2 0.0 -4.288759 -7.218257 -8.708826 +617 1 0.0 -4.946448 -7.968835 -8.644972 +618 1 0.0 -3.493046 -7.516277 -9.236106 +619 2 0.0 0.899046 -1.522513 3.647752 +620 1 0.0 1.601420 -0.811026 3.626369 +621 1 0.0 1.047042 -2.113248 4.440929 +622 2 0.0 9.606280 1.204683 -9.123393 +623 1 0.0 9.128286 2.070553 -9.271017 +624 1 0.0 -9.482647 1.046202 9.857255 +625 2 0.0 9.184315 -3.599434 -9.382440 +626 1 0.0 9.673820 -3.715253 -8.518166 +627 1 0.0 8.893590 -4.493487 -9.723246 +628 2 0.0 3.565391 -8.165977 3.486427 +629 1 0.0 3.899669 -8.616004 4.314517 +630 1 0.0 2.681480 -8.556186 3.228671 +631 2 0.0 -5.453383 -0.619622 -9.168003 +632 1 0.0 -6.096369 0.064778 -8.824248 +633 1 0.0 -4.890639 -0.956988 -8.413349 +634 2 0.0 -4.998375 2.051672 8.551119 +635 1 0.0 -5.568849 1.781513 9.326731 +636 1 0.0 -4.950325 1.298952 7.894534 +637 2 0.0 5.944265 -3.797362 2.292083 +638 1 0.0 6.248616 -4.628109 1.826004 +639 1 0.0 5.531905 -3.174315 1.627424 +640 2 0.0 -5.459638 -7.814248 2.455630 +641 1 0.0 -5.945488 -7.073422 2.919449 +642 1 0.0 -4.497948 -7.563749 2.344268 +643 2 0.0 1.884861 -5.109989 -0.420513 +644 1 0.0 2.006072 -4.938730 -1.398254 +645 1 0.0 1.174218 -5.801095 -0.288763 +646 2 0.0 -5.674425 -7.303301 -1.992769 +647 1 0.0 -5.719494 -7.970667 -1.249404 +648 1 0.0 -6.239066 -6.510426 -1.763573 +649 2 0.0 -1.293020 0.608890 -6.792698 +650 1 0.0 -0.545594 1.140933 -6.394848 +651 1 0.0 -0.948657 -0.283675 -7.083802 +652 2 0.0 -0.624308 -1.493986 8.545425 +653 1 0.0 0.033181 -1.073413 7.920264 +654 1 0.0 -1.511177 -1.575934 8.090729 +655 2 0.0 8.691683 -7.823837 2.352285 +656 1 0.0 9.392671 -8.505384 2.142265 +657 1 0.0 8.692224 -7.116425 1.645484 +658 2 0.0 -1.952947 8.897197 -7.704368 +659 1 0.0 -2.561741 8.850762 -8.496336 +660 1 0.0 -1.840753 9.851000 -7.425669 +661 2 0.0 9.790596 5.336687 1.442731 +662 1 0.0 9.577289 6.205698 1.889184 +663 1 0.0 8.946194 4.821734 1.295056 +664 2 0.0 -6.392568 -0.720599 -4.377259 +665 1 0.0 -6.266328 -1.244265 -3.534741 +666 1 0.0 -7.091508 -1.160199 -4.941381 +667 2 0.0 0.373017 7.694447 -0.626037 +668 1 0.0 -0.102239 7.336748 0.177817 +669 1 0.0 1.285191 8.007805 -0.361946 +670 2 0.0 1.936090 1.629205 -7.824072 +671 1 0.0 2.593176 0.942590 -8.135195 +672 1 0.0 1.851750 1.582912 -6.828711 +673 2 0.0 2.542080 -2.537819 8.209340 +674 1 0.0 2.073423 -2.089998 8.970797 +675 1 0.0 3.518825 -2.327085 8.248835 +676 2 0.0 -2.037549 -7.180008 -6.924573 +677 1 0.0 -2.705699 -7.810255 -6.529144 +678 1 0.0 -1.665969 -6.593522 -6.204877 +679 2 0.0 3.499988 -1.490533 -3.827849 +680 1 0.0 3.643479 -2.289932 -3.244435 +681 1 0.0 4.005752 -0.711839 -3.456583 +682 2 0.0 2.976770 2.217011 5.591272 +683 1 0.0 3.129689 1.423622 5.002077 +684 1 0.0 3.018203 1.933594 6.549373 +685 2 0.0 5.951528 2.145151 2.116645 +686 1 0.0 5.875687 3.142262 2.112398 +687 1 0.0 5.253045 1.760315 2.719989 +688 2 0.0 -7.704530 8.875539 9.420313 +689 1 0.0 -6.729879 8.878292 9.196601 +690 1 0.0 -7.856232 8.326998 -9.488296 +691 2 0.0 7.884819 1.732905 -2.710871 +692 1 0.0 8.050732 2.233910 -3.560263 +693 1 0.0 8.540220 2.028744 -2.015940 +694 2 0.0 8.582664 0.012687 4.566386 +695 1 0.0 8.270897 -0.693864 5.201671 +696 1 0.0 9.146351 0.677026 5.057213 +697 2 0.0 3.892730 -0.590689 -0.156211 +698 1 0.0 3.833727 0.135981 0.528237 +699 1 0.0 3.370773 -1.384868 0.154982 +700 2 0.0 6.198942 -1.590434 -6.404031 +701 1 0.0 6.371520 -2.178077 -5.613530 +702 1 0.0 5.512945 -2.017316 -6.993251 +703 2 0.0 -4.362625 -9.822350 4.221312 +704 1 0.0 -3.850240 -9.024827 3.902850 +705 1 0.0 -5.037811 -9.535182 4.900766 +706 2 0.0 -2.906446 -4.446404 -7.030401 +707 1 0.0 -2.708927 -5.391640 -7.290239 +708 1 0.0 -2.707116 -4.319225 -6.058756 +709 2 0.0 -1.643268 9.451290 0.666300 +710 1 0.0 -1.905310 9.156012 1.585074 +711 1 0.0 -0.797212 8.991235 0.396968 +712 2 0.0 -5.115127 2.559399 0.630311 +713 1 0.0 -5.057170 1.762251 0.029314 +714 1 0.0 -4.334301 3.161089 0.462143 +715 2 0.0 9.696324 6.350811 -2.610263 +716 1 0.0 9.480896 7.118593 -2.006853 +717 1 0.0 -9.141013 5.974665 -2.365034 +718 2 0.0 -5.862573 -3.638541 5.948732 +719 1 0.0 -5.979396 -2.706039 6.290481 +720 1 0.0 -6.749375 -4.100323 5.930298 +721 2 0.0 1.135919 -7.172323 7.110141 +722 1 0.0 0.355559 -6.585093 6.895204 +723 1 0.0 1.816291 -7.102825 6.380576 +724 2 0.0 3.544529 8.527325 -1.205607 +725 1 0.0 3.766522 9.084743 -2.005610 +726 1 0.0 2.904714 9.024846 -0.619852 +727 2 0.0 8.327165 8.952148 -6.070697 +728 1 0.0 7.614462 9.592112 -6.357926 +729 1 0.0 8.081757 8.027425 -6.361664 +730 2 0.0 7.054117 -6.971004 7.716356 +731 1 0.0 6.275752 -7.593400 7.798637 +732 1 0.0 7.704558 -7.336904 7.050740 +733 2 0.0 8.896396 -2.349278 -2.015362 +734 1 0.0 8.083769 -2.900269 -2.205219 +735 1 0.0 9.211029 -2.529504 -1.083415 +736 2 0.0 -1.646867 7.793483 5.793610 +737 1 0.0 -1.534382 8.038011 6.756705 +738 1 0.0 -0.752487 7.592114 5.394191 +739 2 0.0 -9.438580 6.601830 4.840975 +740 1 0.0 -9.771615 5.988721 5.557345 +741 1 0.0 -9.090929 6.061388 4.074775 +742 2 0.0 4.343136 7.744506 6.688535 +743 1 0.0 3.608899 7.080514 6.547077 +744 1 0.0 4.025369 8.467083 7.302462 +745 2 0.0 -3.054340 2.768169 -6.940667 +746 1 0.0 -3.152662 3.382358 -7.723677 +747 1 0.0 -3.804881 2.924027 -6.298486 +748 2 0.0 -8.594168 3.556138 -7.737653 +749 1 0.0 -8.773203 4.475556 -7.387486 +750 1 0.0 -7.777622 3.184404 -7.295989 +751 2 0.0 8.585571 -5.116291 -6.989340 +752 1 0.0 9.092254 -4.306698 -6.692977 +753 1 0.0 7.988593 -5.425383 -6.249016 +754 2 0.0 -5.897007 7.402459 -5.399563 +755 1 0.0 -5.002266 7.047487 -5.128577 +756 1 0.0 -5.888173 8.401212 -5.350437 +757 2 0.0 9.042980 2.606157 5.259188 +758 1 0.0 8.468486 3.418297 5.361094 +759 1 0.0 9.731869 2.771605 4.553455 +760 2 0.0 -7.766789 -9.246336 -3.453035 +761 1 0.0 -7.533139 9.547163 -3.194636 +762 1 0.0 -7.143066 -8.610103 -2.998966 +763 2 0.0 -7.374246 0.236145 8.416042 +764 1 0.0 -7.906872 0.650781 9.153868 +765 1 0.0 -7.983938 -0.010426 7.662730 +766 2 0.0 8.295453 -2.789003 -4.684871 +767 1 0.0 9.282659 -2.923191 -4.598742 +768 1 0.0 8.104543 -2.225449 -5.488587 diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/water_charge.data b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/water_charge.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/water_charge.data rename to examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/water_charge.data diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/water.data b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/water.data index dbc80fc733..1732792245 100644 --- a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/water.data +++ b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/water.data @@ -1,785 +1,52 @@ -LAMMPS data file via BUILD_WATER.f +Generated by RuNNerUC, original comment lines: 7.1142 -768 atoms +36 atoms 2 atom types - 0.0 19.7309 xlo xhi - 0.0 19.7309 ylo yhi - 0.0 19.7309 zlo zhi - 0.0 0.0 0.0 xy xz yz +0.0 7.1141994570823028E+00 xlo xhi +0.0 7.1141994570823028E+00 ylo yhi +0.0 7.1141994570823028E+00 zlo zhi Masses -1 1.00794 +1 1.0079 2 15.9994 -Atoms # atomic +Atoms - 1 2 0.0 8.146092 8.175816 9.503143 - 2 1 0.0 8.695513 7.381915 9.763635 - 3 1 0.0 7.445590 7.895530 8.846838 - 4 2 0.0 -0.648941 -2.340617 -6.986901 - 5 1 0.0 -1.261110 -3.117675 -7.133292 - 6 1 0.0 0.047713 -2.587406 -6.313277 - 7 2 0.0 1.457827 9.545324 1.240768 - 8 1 0.0 1.750316 9.523045 2.196777 - 9 1 0.0 1.719245 8.690652 0.792219 -10 2 0.0 3.050964 6.967016 9.109649 -11 1 0.0 3.119442 7.771068 9.700252 -12 1 0.0 3.453080 6.177573 9.573420 -13 2 0.0 5.411645 8.246592 1.238461 -14 1 0.0 5.042420 8.839551 0.522869 -15 1 0.0 4.748851 7.528694 1.451360 -16 2 0.0 -0.312447 4.555391 -4.768318 -17 1 0.0 0.555938 4.273801 -4.360133 -18 1 0.0 -0.136922 5.192778 -5.518603 -19 2 0.0 -2.746843 1.568327 -4.415606 -20 1 0.0 -1.894341 2.090891 -4.428560 -21 1 0.0 -2.702711 0.841498 -5.101005 -22 2 0.0 7.830666 -8.864947 -0.826576 -23 1 0.0 7.829396 -9.598479 -0.146923 -24 1 0.0 8.691264 -8.358901 -0.769222 -25 2 0.0 5.859306 -0.348997 3.613676 -26 1 0.0 5.903731 -1.320701 3.381689 -27 1 0.0 6.244709 0.190386 2.864989 -28 2 0.0 0.216545 3.043623 7.834498 -29 1 0.0 1.062774 2.566764 7.596799 -30 1 0.0 -0.316154 3.210819 7.004873 -31 2 0.0 7.317199 2.132506 -7.458793 -32 1 0.0 8.268678 2.438977 -7.486438 -33 1 0.0 6.908322 2.393222 -6.584238 -34 2 0.0 -4.489069 9.737456 -5.378497 -35 1 0.0 -3.915846 8.975169 -5.679051 -36 1 0.0 -3.915952 -9.292732 -4.953524 -37 2 0.0 -1.601990 -9.056354 5.986024 -38 1 0.0 -1.063218 -8.271736 5.679266 -39 1 0.0 -1.114855 -9.528398 6.720784 -40 2 0.0 -5.639013 2.992153 3.547275 -41 1 0.0 -5.043844 2.958397 2.744383 -42 1 0.0 -6.022792 2.084292 3.716097 -43 2 0.0 -0.552248 -4.307806 0.651525 -44 1 0.0 -0.568731 -5.269545 0.378054 -45 1 0.0 -1.322177 -4.121591 1.261880 -46 2 0.0 -4.070723 -1.892089 8.339834 -47 1 0.0 -4.406641 -2.708358 8.809796 -48 1 0.0 -3.617193 -1.291351 8.998183 -49 2 0.0 3.665194 -7.341317 -6.939547 -50 1 0.0 4.309453 -8.050832 -6.654031 -51 1 0.0 3.734576 -7.206284 -7.927956 -52 2 0.0 2.374664 -6.849559 -2.935218 -53 1 0.0 3.180464 -7.423653 -3.080486 -54 1 0.0 1.766832 -6.922032 -3.725969 -55 2 0.0 -4.552459 -6.461823 -6.117266 -56 1 0.0 -3.664306 -6.284179 -6.541091 -57 1 0.0 -4.455275 -7.179941 -5.428164 -58 2 0.0 -2.121390 -1.693805 2.414748 -59 1 0.0 -2.037666 -2.684947 2.311654 -60 1 0.0 -1.412169 -1.241366 1.874097 -61 2 0.0 1.988704 -9.356247 8.570822 -62 1 0.0 1.230994 -8.762854 8.842412 -63 1 0.0 1.658850 9.435420 8.475315 -64 2 0.0 -3.409299 6.436516 -4.652317 -65 1 0.0 -3.012075 5.959257 -3.868457 -66 1 0.0 -3.026182 7.358389 -4.710395 -67 2 0.0 -6.399535 5.640999 -7.697066 -68 1 0.0 -5.903897 4.799105 -7.910508 -69 1 0.0 -6.853846 5.978466 -8.521516 -70 2 0.0 -7.254331 -3.300686 -3.255012 -71 1 0.0 -7.802127 -2.465167 -3.297771 -72 1 0.0 -6.508803 -3.177302 -2.600059 -73 2 0.0 0.674346 -2.989249 5.966171 -74 1 0.0 1.260206 -2.248103 6.293997 -75 1 0.0 0.091964 -2.651540 5.226722 -76 2 0.0 -9.629974 4.871715 6.989957 -77 1 0.0 -9.595904 5.032189 7.976408 -78 1 0.0 -8.777844 4.441000 6.692702 -79 2 0.0 8.815069 4.809842 -7.012005 -80 1 0.0 9.489868 5.023925 -7.718273 -81 1 0.0 8.689892 5.604986 -6.418645 -82 2 0.0 -8.236796 2.863286 9.359241 -83 1 0.0 -8.261452 2.078400 -9.752465 -84 1 0.0 -7.780286 3.629863 9.810858 -85 2 0.0 -2.442904 -7.880466 -2.565553 -86 1 0.0 -1.699702 -7.233648 -2.736657 -87 1 0.0 -2.269993 -8.727442 -3.068279 -88 2 0.0 0.784306 1.886938 -1.544831 -89 1 0.0 0.370614 1.166947 -0.987631 -90 1 0.0 1.524116 1.499243 -2.094717 -91 2 0.0 -5.122708 -9.596547 9.805119 -92 1 0.0 -4.654734 9.400495 9.312659 -93 1 0.0 -4.466814 -9.113090 -9.346020 -94 2 0.0 3.646996 5.375810 -8.345535 -95 1 0.0 3.740407 6.115227 -7.678799 -96 1 0.0 2.736378 4.969945 -8.267765 -97 2 0.0 -4.525966 -4.803608 -1.527062 -98 1 0.0 -3.564429 -4.755876 -1.256565 -99 1 0.0 -4.995770 -5.487300 -0.968627 -100 2 0.0 -7.888477 0.962955 -6.906463 -101 1 0.0 -7.669991 1.057944 -7.877669 -102 1 0.0 -8.651010 0.325305 -6.797175 -103 2 0.0 -2.791735 4.221761 5.851349 -104 1 0.0 -2.395400 3.700634 6.607223 -105 1 0.0 -2.064496 4.699226 5.358246 -106 2 0.0 6.380223 7.145988 -2.043507 -107 1 0.0 6.604816 7.877112 -2.687724 -108 1 0.0 6.396842 7.506680 -1.110970 -109 2 0.0 6.324263 5.470732 6.300853 -110 1 0.0 6.164663 6.117189 7.046924 -111 1 0.0 5.835940 5.777449 5.483868 -112 2 0.0 -7.303614 1.201642 -2.417690 -113 1 0.0 -6.510124 0.623206 -2.606863 -114 1 0.0 -7.036984 2.163521 -2.478502 -115 2 0.0 -7.418771 9.022069 5.400086 -116 1 0.0 -7.403966 8.757654 6.364381 -117 1 0.0 -6.782475 8.446205 4.886756 -118 2 0.0 -1.124527 5.892657 3.708795 -119 1 0.0 -0.759406 5.034448 4.069578 -120 1 0.0 -1.088008 6.595305 4.419395 -121 2 0.0 7.862676 2.667454 8.141660 -122 1 0.0 7.870703 3.485347 8.716975 -123 1 0.0 7.562431 2.911500 7.219546 -124 2 0.0 -3.432235 4.549089 -9.835016 -125 1 0.0 -4.155623 5.024928 9.395551 -126 1 0.0 -2.803984 4.120810 9.246318 -127 2 0.0 9.308164 -1.464703 -7.164929 -128 1 0.0 9.474730 -1.990145 -6.330564 -129 1 0.0 8.669044 -1.963108 -7.750692 -130 2 0.0 -5.772827 -0.029641 1.579903 -131 1 0.0 -4.848102 0.019179 1.202410 -132 1 0.0 -6.429013 -0.166263 0.837775 -133 2 0.0 2.786796 -3.213622 2.212127 -134 1 0.0 2.304196 -3.992386 2.612907 -135 1 0.0 2.335610 -2.364571 2.486978 -136 2 0.0 5.143558 9.806757 -3.222747 -137 1 0.0 5.881948 -9.404640 -2.792696 -138 1 0.0 4.790817 9.130821 -2.575688 -139 2 0.0 -7.871195 3.421956 0.726159 -140 1 0.0 -8.367353 4.277970 0.871309 -141 1 0.0 -7.472189 3.419329 -0.190785 -142 2 0.0 -8.083693 -3.677550 4.327839 -143 1 0.0 -7.628094 -3.315249 3.514716 -144 1 0.0 -9.058546 -3.795703 4.138893 -145 2 0.0 8.708323 7.472737 2.766567 -146 1 0.0 8.190471 8.123070 3.322351 -147 1 0.0 9.597398 7.304380 3.192244 -148 2 0.0 2.144425 -8.829829 -1.081773 -149 1 0.0 1.901563 -8.884327 -2.050302 -150 1 0.0 1.538740 -9.423827 -0.552328 -151 2 0.0 0.628307 -5.429599 9.688035 -152 1 0.0 1.422720 -6.036432 9.713742 -153 1 0.0 0.776660 -4.715086 9.004322 -154 2 0.0 -5.930370 8.612388 -2.524866 -155 1 0.0 -6.547238 8.853755 -3.274009 -156 1 0.0 -5.707887 9.433149 -1.998697 -157 2 0.0 -9.270072 1.916333 2.981610 -158 1 0.0 -9.537950 1.348799 2.203056 -159 1 0.0 9.727661 2.563692 3.190076 -160 2 0.0 1.707058 0.129196 7.489601 -161 1 0.0 2.415723 0.775503 7.772587 -162 1 0.0 2.104489 -0.554131 6.877136 -163 2 0.0 9.247027 -0.305438 -4.153472 -164 1 0.0 9.255133 -1.302845 -4.224973 -165 1 0.0 9.363782 -0.038893 -3.196747 -166 2 0.0 -8.621631 -9.299146 2.494840 -167 1 0.0 -8.487351 -9.292756 3.485763 -168 1 0.0 -9.572306 -9.069956 2.285821 -169 2 0.0 5.102113 -7.126110 -2.308541 -170 1 0.0 4.886138 -8.058325 -2.598937 -171 1 0.0 6.046700 -7.089003 -1.982384 -172 2 0.0 5.133104 -7.455012 9.613800 -173 1 0.0 4.963233 -7.664664 8.650894 -174 1 0.0 5.847991 -6.759138 9.682324 -175 2 0.0 -7.357778 -5.085727 0.653667 -176 1 0.0 -7.893148 -5.606131 1.318919 -177 1 0.0 -6.401376 -5.374653 0.696294 -178 2 0.0 -1.698588 7.899402 8.616415 -179 1 0.0 -2.695834 7.931060 8.549340 -180 1 0.0 -1.436120 7.480145 9.485515 -181 2 0.0 4.116086 -4.920753 8.459567 -182 1 0.0 4.811257 -5.167047 7.784232 -183 1 0.0 3.991872 -3.928505 8.463386 -184 2 0.0 -4.431477 8.026773 2.024374 -185 1 0.0 -3.589613 7.584588 2.333790 -186 1 0.0 -5.003937 8.243923 2.815029 -187 2 0.0 -4.413204 5.329754 0.238133 -188 1 0.0 -4.809559 5.499234 1.140451 -189 1 0.0 -5.123696 4.993958 -0.380285 -190 2 0.0 -5.358914 2.470083 -8.403967 -191 1 0.0 -4.605309 2.199592 -7.804874 -192 1 0.0 -5.021452 2.569208 -9.340073 -193 2 0.0 6.618430 7.538342 -7.715023 -194 1 0.0 6.701058 6.964786 -8.530012 -195 1 0.0 5.907798 8.226326 -7.862267 -196 2 0.0 3.936896 4.145693 2.651834 -197 1 0.0 4.274548 3.479083 3.316380 -198 1 0.0 3.290906 4.764322 3.099043 -199 2 0.0 9.394972 -0.642165 7.293398 -200 1 0.0 -9.582162 -0.228934 7.804420 -201 1 0.0 9.020355 -1.409351 7.814059 -202 2 0.0 -8.595830 -6.770640 -9.352237 -203 1 0.0 -8.685624 -5.875901 -8.914768 -204 1 0.0 -9.176349 -7.432984 -8.878637 -205 2 0.0 0.876002 1.243773 -4.421983 -206 1 0.0 0.502946 0.975305 -5.310102 -207 1 0.0 1.671281 1.834274 -4.559241 -208 2 0.0 -7.448560 -4.533663 8.886024 -209 1 0.0 -8.209191 -4.690866 9.515888 -210 1 0.0 -6.726844 -4.024900 9.355371 -211 2 0.0 -8.116472 4.101557 4.482834 -212 1 0.0 -8.326429 3.887364 3.528875 -213 1 0.0 -7.621934 4.969513 4.528509 -214 2 0.0 9.087291 -7.502163 5.326608 -215 1 0.0 9.661746 -7.476452 6.144741 -216 1 0.0 8.819388 -6.571329 5.078058 -217 2 0.0 5.868089 -4.246555 -7.090597 -218 1 0.0 5.297481 -4.329382 -6.273563 -219 1 0.0 5.425287 -3.634421 -7.745745 -220 2 0.0 9.421949 -4.498548 7.297052 -221 1 0.0 8.838440 -5.178714 7.740776 -222 1 0.0 8.864048 -3.914573 6.707375 -223 2 0.0 6.698764 9.066894 7.181988 -224 1 0.0 5.820211 8.871518 6.746129 -225 1 0.0 7.180313 9.771181 6.660365 -226 2 0.0 -3.712577 -5.929718 3.881319 -227 1 0.0 -3.700617 -5.317478 3.090737 -228 1 0.0 -4.337025 -6.690469 3.704339 -229 2 0.0 7.273276 9.694908 3.594331 -230 1 0.0 6.677032 -9.239315 3.693679 -231 1 0.0 6.957844 9.136062 2.827394 -232 2 0.0 -7.759655 -7.439841 5.636521 -233 1 0.0 -8.279714 -8.193580 5.234755 -234 1 0.0 -7.264863 -6.954711 4.915530 -235 2 0.0 -4.015040 6.527266 4.848873 -236 1 0.0 -3.082725 6.172318 4.779590 -237 1 0.0 -4.549707 5.942806 5.459232 -238 2 0.0 -6.227861 3.572288 -5.186352 -239 1 0.0 -6.817031 3.475884 -4.384115 -240 1 0.0 -6.193620 2.703891 -5.681039 -241 2 0.0 -4.259415 -4.800757 9.795822 -242 1 0.0 -4.013172 -4.586617 8.850567 -243 1 0.0 -3.723027 -5.583753 -9.620066 -244 2 0.0 -0.023555 -6.771664 -4.594676 -245 1 0.0 0.813481 -7.315567 -4.535191 -246 1 0.0 -0.582301 -6.929684 -3.780531 -247 2 0.0 3.198847 0.966297 -2.637015 -248 1 0.0 2.457974 1.158101 -3.280690 -249 1 0.0 3.909862 1.663317 -2.729867 -250 2 0.0 7.405683 -1.158627 -9.342166 -251 1 0.0 6.457217 -0.890865 -9.172709 -252 1 0.0 8.010818 -0.644752 -8.734100 -253 2 0.0 -4.863641 -9.546506 6.927163 -254 1 0.0 -4.442015 9.783831 6.113642 -255 1 0.0 -4.230176 -9.613255 7.698050 -256 2 0.0 3.554390 -2.760560 -7.525742 -257 1 0.0 4.197761 -2.220737 -6.982912 -258 1 0.0 3.062352 -2.158887 -8.154939 -259 2 0.0 5.790796 4.342776 -2.657404 -260 1 0.0 6.081752 3.764874 -1.894925 -261 1 0.0 6.333443 4.123086 -3.468127 -262 2 0.0 9.077585 -5.107375 -2.867577 -263 1 0.0 8.790411 -4.250612 -2.439220 -264 1 0.0 8.433046 -5.832960 -2.626547 -265 2 0.0 8.430582 0.933430 0.349905 -266 1 0.0 8.244280 0.794876 -0.622769 -267 1 0.0 7.600787 1.255530 0.805636 -268 2 0.0 -7.101550 -8.934833 -6.853252 -269 1 0.0 -7.661523 -9.474065 -6.224237 -270 1 0.0 -6.320736 -8.551801 -6.359678 -271 2 0.0 7.462820 -4.360788 -0.135335 -272 1 0.0 6.952387 -3.672086 -0.650260 -273 1 0.0 7.158626 -4.357976 0.817271 -274 2 0.0 -7.573806 7.473411 2.699432 -275 1 0.0 -8.453263 7.644038 2.255088 -276 1 0.0 -7.404956 8.179945 3.386672 -277 2 0.0 9.110124 5.543813 9.611053 -278 1 0.0 9.763755 4.869367 9.267705 -279 1 0.0 9.116434 6.347230 9.015668 -280 2 0.0 3.871859 3.027359 9.719076 -281 1 0.0 3.959369 3.799889 9.090157 -282 1 0.0 3.685563 2.193720 9.199134 -283 2 0.0 7.750245 -6.674759 -4.620366 -284 1 0.0 8.408725 -6.623014 -5.371183 -285 1 0.0 7.615821 -5.763320 -4.231509 -286 2 0.0 4.022740 -6.755903 0.447577 -287 1 0.0 4.745458 -6.098102 0.235500 -288 1 0.0 3.271331 -6.646856 -0.203186 -289 2 0.0 1.337742 9.515378 -7.876257 -290 1 0.0 2.105829 8.889188 -8.010152 -291 1 0.0 1.537023 -9.343246 -8.322911 -292 2 0.0 -8.366464 -0.945224 -9.047274 -293 1 0.0 -8.934292 -0.185352 -8.730783 -294 1 0.0 -7.444493 -0.851398 -8.671553 -295 2 0.0 6.796349 -2.433627 7.273050 -296 1 0.0 6.225920 -1.873691 6.672149 -297 1 0.0 6.216506 -3.058280 7.796110 -298 2 0.0 6.029855 -7.158037 2.307396 -299 1 0.0 6.054712 -8.133167 2.087163 -300 1 0.0 6.392533 -6.633077 1.537408 -301 2 0.0 -2.801225 7.622347 -1.294480 -302 1 0.0 -2.760764 8.480277 -0.782309 -303 1 0.0 -2.327585 7.733102 -2.168207 -304 2 0.0 2.660795 -3.983464 -2.992304 -305 1 0.0 3.000453 -4.450746 -3.808564 -306 1 0.0 3.102390 -3.089872 -2.911760 -307 2 0.0 -9.637999 8.581355 7.280744 -308 1 0.0 9.244006 8.082383 7.455329 -309 1 0.0 -8.884242 7.931922 7.180310 -310 2 0.0 3.180759 0.156765 3.844718 -311 1 0.0 2.497145 0.469586 3.185314 -312 1 0.0 3.287966 -0.834566 3.768764 -313 2 0.0 4.433119 -8.866661 6.074526 -314 1 0.0 4.600341 -9.602598 6.730600 -315 1 0.0 4.423239 -9.242186 5.147766 -316 2 0.0 6.110623 1.966616 5.081876 -317 1 0.0 6.947708 2.095931 5.613446 -318 1 0.0 5.354098 1.749905 5.698890 -319 2 0.0 -3.929548 -2.356438 -5.030748 -320 1 0.0 -4.457271 -2.834068 -5.733156 -321 1 0.0 -4.529512 -1.732976 -4.529411 -322 2 0.0 -2.090869 -7.272756 0.987889 -323 1 0.0 -1.442905 -8.033841 1.017742 -324 1 0.0 -1.653683 -6.479206 0.564634 -325 2 0.0 -2.459980 -2.061770 6.125679 -326 1 0.0 -1.953251 -2.838250 5.751105 -327 1 0.0 -1.833155 -1.465248 6.626929 -328 2 0.0 -6.788122 5.323385 -3.171212 -329 1 0.0 -5.903059 5.712268 -2.915413 -330 1 0.0 -7.466263 5.549748 -2.472009 -331 2 0.0 -0.176237 -1.258054 -4.418823 -332 1 0.0 0.462430 -1.475519 -3.680708 -333 1 0.0 0.231696 -0.571986 -5.021236 -334 2 0.0 6.873923 4.792593 3.511261 -335 1 0.0 6.176717 5.465129 3.759454 -336 1 0.0 7.761961 5.087394 3.864079 -337 2 0.0 1.958748 7.192444 -3.148737 -338 1 0.0 1.005709 6.912889 -3.032269 -339 1 0.0 2.014095 8.190832 -3.161284 -340 2 0.0 -2.812414 0.663610 -0.065130 -341 1 0.0 -3.164274 0.466041 0.849835 -342 1 0.0 -1.829416 0.839773 -0.013359 -343 2 0.0 1.285095 -1.213281 -8.926999 -344 1 0.0 1.918044 -0.440211 -8.968695 -345 1 0.0 0.548660 -1.077225 -9.589685 -346 2 0.0 9.284252 -8.944012 -3.233563 -347 1 0.0 8.506420 -8.335960 -3.392464 -348 1 0.0 9.027028 -9.648316 -2.571906 -349 2 0.0 1.026062 6.687290 5.748419 -350 1 0.0 0.051248 6.475281 5.817630 -351 1 0.0 1.539612 6.103435 6.377211 -352 2 0.0 4.317142 6.835462 3.324124 -353 1 0.0 4.455392 6.944195 4.308534 -354 1 0.0 5.107247 6.369333 2.926057 -355 2 0.0 -4.869548 0.424979 -6.656699 -356 1 0.0 -5.682750 0.349545 -6.079627 -357 1 0.0 -5.021689 1.121826 -7.357597 -358 2 0.0 -7.606322 2.295211 6.680292 -359 1 0.0 -7.383543 1.888541 5.794296 -360 1 0.0 -8.439520 2.841745 6.596133 -361 2 0.0 6.568463 -1.532435 0.108478 -362 1 0.0 5.980321 -0.934506 0.653061 -363 1 0.0 6.149661 -1.686806 -0.786382 -364 2 0.0 -1.112442 -1.769848 -1.416762 -365 1 0.0 -1.162294 -1.505675 -2.379948 -366 1 0.0 -0.154367 -1.827461 -1.136098 -367 2 0.0 -1.345945 -6.303124 7.832518 -368 1 0.0 -2.221823 -6.608063 8.206483 -369 1 0.0 -0.886558 -5.714168 8.497419 -370 2 0.0 -9.458086 3.113072 -4.583654 -371 1 0.0 9.833051 3.642433 -3.858103 -372 1 0.0 -8.813456 2.464393 -4.179096 -373 2 0.0 -5.469477 7.055455 9.665181 -374 1 0.0 -4.526603 7.295811 -9.834984 -375 1 0.0 -5.509656 6.096837 9.383336 -376 2 0.0 -5.635593 -3.416325 3.009528 -377 1 0.0 -6.544023 -3.575720 2.623072 -378 1 0.0 -5.507285 -4.000147 3.811207 -379 2 0.0 0.090257 5.862392 -9.413984 -380 1 0.0 0.292515 6.516051 9.587610 -381 1 0.0 -0.583749 5.198827 -9.738635 -382 2 0.0 -8.891406 -0.882347 3.231834 -383 1 0.0 -8.341960 -0.123146 3.580722 -384 1 0.0 -9.803671 -0.848753 3.640054 -385 2 0.0 -2.336468 6.027634 -7.185886 -386 1 0.0 -1.603688 6.681302 -6.996809 -387 1 0.0 -2.958351 6.412196 -7.868069 -388 2 0.0 2.253219 -5.270065 5.273186 -389 1 0.0 1.598465 -5.325522 4.519381 -390 1 0.0 2.078302 -4.442365 5.806400 -391 2 0.0 0.749866 3.761148 4.025411 -392 1 0.0 0.044131 4.388740 4.354145 -393 1 0.0 1.589668 4.271455 3.840156 -394 2 0.0 0.058719 -5.317676 -7.261317 -395 1 0.0 0.046547 -4.860609 -6.371968 -396 1 0.0 -0.776009 -5.091893 -7.763563 -397 2 0.0 -0.780276 0.791576 4.351884 -398 1 0.0 0.036013 0.272672 4.605679 -399 1 0.0 -0.641438 1.758023 4.567994 -400 2 0.0 -5.068889 0.039612 6.124301 -401 1 0.0 -4.171327 -0.368663 6.290716 -402 1 0.0 -4.978440 0.786194 5.465185 -403 2 0.0 -9.317453 -6.539071 -0.860282 -404 1 0.0 -8.877151 -6.810862 -1.716006 -405 1 0.0 -9.584079 -7.355800 -0.348555 -406 2 0.0 1.466844 -9.703353 4.410279 -407 1 0.0 0.731342 9.366914 4.259747 -408 1 0.0 2.347105 9.597884 4.208862 -409 2 0.0 -2.566626 -0.128880 -9.534465 -410 1 0.0 -1.895767 -0.859772 -9.659946 -411 1 0.0 -3.183281 -0.103764 9.409558 -412 2 0.0 -9.093310 -5.991537 2.927458 -413 1 0.0 -9.489133 -6.623645 2.261303 -414 1 0.0 -9.825515 -5.481953 3.379343 -415 2 0.0 3.476298 -4.764137 -5.597214 -416 1 0.0 3.113871 -4.033587 -6.175956 -417 1 0.0 3.817811 -5.507048 -6.172933 -418 2 0.0 -0.196336 5.026832 0.428892 -419 1 0.0 0.461963 4.458281 0.922240 -420 1 0.0 -0.770368 5.517359 1.084536 -421 2 0.0 -9.664811 -3.225047 1.681090 -422 1 0.0 9.163429 -3.051783 1.287054 -423 1 0.0 -8.978787 -2.685812 1.192626 -424 2 0.0 5.878143 -3.213972 -3.508662 -425 1 0.0 6.871295 -3.101866 -3.475765 -426 1 0.0 5.644436 -3.920831 -4.176294 -427 2 0.0 6.936540 6.229052 -4.648912 -428 1 0.0 6.960295 6.356998 -5.640409 -429 1 0.0 5.990566 6.098064 -4.352307 -430 2 0.0 -8.875361 8.433170 -7.622522 -431 1 0.0 -9.176878 8.180155 -8.541799 -432 1 0.0 -8.164252 9.133388 -7.685902 -433 2 0.0 -8.960429 7.939382 -4.721064 -434 1 0.0 -9.612114 8.028855 -3.967870 -435 1 0.0 -8.998289 7.009056 -5.085839 -436 2 0.0 -8.412653 -0.928094 -0.235733 -437 1 0.0 -7.980981 -1.570696 0.397293 -438 1 0.0 -8.162090 0.006746 0.015845 -439 2 0.0 -5.446621 4.476118 6.490451 -440 1 0.0 -6.065906 5.131853 6.058598 -441 1 0.0 -4.883755 4.037863 5.789656 -442 2 0.0 -4.526831 -5.290946 1.285536 -443 1 0.0 -4.089361 -4.399626 1.166507 -444 1 0.0 -4.197234 -5.920615 0.582057 -445 2 0.0 3.000268 5.882226 -0.653164 -446 1 0.0 3.320318 4.977029 -0.932781 -447 1 0.0 3.221941 6.548703 -1.364971 -448 2 0.0 4.724913 0.302536 -9.456871 -449 1 0.0 3.863261 -0.143322 -9.699291 -450 1 0.0 5.124623 -0.154407 -8.662242 -451 2 0.0 -7.584899 -6.387555 -4.225738 -452 1 0.0 -7.357361 -5.457301 -3.937895 -453 1 0.0 -8.449105 -6.378816 -4.728801 -454 2 0.0 9.740005 3.747920 -1.823561 -455 1 0.0 -9.535142 3.466059 -2.667886 -456 1 0.0 -9.519766 4.542080 -1.439647 -457 2 0.0 4.384458 -2.258322 5.471334 -458 1 0.0 4.482899 -1.528602 6.147958 -459 1 0.0 3.961198 -1.890326 4.643428 -460 2 0.0 6.002497 0.613883 -4.801514 -461 1 0.0 6.454039 1.136452 -5.524723 -462 1 0.0 5.192541 1.109626 -4.488127 -463 2 0.0 5.978181 4.858329 -6.888922 -464 1 0.0 6.128913 4.649246 -5.922711 -465 1 0.0 5.109690 5.342866 -6.993552 -466 2 0.0 9.669363 8.796950 -0.469741 -467 1 0.0 9.222476 9.032155 0.393376 -468 1 0.0 -9.296001 8.178794 -0.291122 -469 2 0.0 -4.103366 -5.431198 7.023719 -470 1 0.0 -4.927234 -4.993813 6.663254 -471 1 0.0 -3.403288 -5.462497 6.310339 -472 2 0.0 3.701686 3.371320 -5.982586 -473 1 0.0 3.632450 4.027175 -6.734291 -474 1 0.0 3.226921 2.527254 -6.231887 -475 2 0.0 0.019939 -9.471047 -5.620556 -476 1 0.0 -0.127643 -8.649392 -6.171103 -477 1 0.0 -0.557286 9.519527 -5.965221 -478 2 0.0 -3.900892 4.285350 -2.688832 -479 1 0.0 -4.720367 4.056054 -2.163585 -480 1 0.0 -3.148067 4.485134 -2.061664 -481 2 0.0 -9.785483 -7.834236 -6.038113 -482 1 0.0 9.560885 -8.071786 -6.930155 -483 1 0.0 9.204597 -7.610043 -5.404875 -484 2 0.0 0.636994 -6.718220 1.547091 -485 1 0.0 0.208169 -6.988899 0.685208 -486 1 0.0 0.641337 -5.720776 1.618404 -487 2 0.0 4.636460 7.092764 -5.904051 -488 1 0.0 4.792782 7.461356 -6.820405 -489 1 0.0 5.021362 7.716505 -5.223759 -490 2 0.0 -7.892644 -2.139954 6.923376 -491 1 0.0 -8.749158 -1.629466 6.999453 -492 1 0.0 -7.139822 -1.581757 7.272195 -493 2 0.0 -6.920410 -5.015973 -6.734548 -494 1 0.0 -7.324962 -5.487325 -7.518234 -495 1 0.0 -7.638754 -4.547693 -6.220061 -496 2 0.0 5.374210 1.682544 -0.747411 -497 1 0.0 6.011735 1.805309 -1.507996 -498 1 0.0 4.960070 0.774027 -0.802953 -499 2 0.0 -0.867631 8.710880 3.343337 -500 1 0.0 0.064041 8.357396 3.259459 -501 1 0.0 -1.312564 8.693580 2.447940 -502 2 0.0 5.942948 -9.295135 -6.406698 -503 1 0.0 6.721824 -8.667986 -6.412700 -504 1 0.0 6.153739 9.647998 -5.827853 -505 2 0.0 8.162466 -9.289707 -8.450675 -506 1 0.0 8.094324 -8.352756 -8.793427 -507 1 0.0 8.802704 -9.806723 -9.018821 -508 2 0.0 6.074197 5.588351 0.997491 -509 1 0.0 6.214966 6.258138 1.726579 -510 1 0.0 5.118959 5.612437 0.702633 -511 2 0.0 1.154649 -0.659420 0.099565 -512 1 0.0 1.551042 -0.486708 -0.802124 -513 1 0.0 1.887545 -0.753874 0.773317 -514 2 0.0 6.400963 5.211357 9.489401 -515 1 0.0 5.802048 4.818291 -9.543744 -516 1 0.0 7.353414 5.003441 9.712128 -517 2 0.0 8.073922 -3.094983 4.038137 -518 1 0.0 7.674007 -3.431133 3.185453 -519 1 0.0 7.362565 -2.662556 4.592194 -520 2 0.0 -2.672207 3.632735 1.537366 -521 1 0.0 -3.140570 4.229505 0.885827 -522 1 0.0 -3.224490 2.814389 1.696401 -523 2 0.0 -2.401667 0.867477 6.631391 -524 1 0.0 -3.070485 1.375616 6.088733 -525 1 0.0 -1.653678 0.565082 6.040570 -526 2 0.0 -4.148572 -9.294840 -0.222844 -527 1 0.0 -4.647977 -8.467877 0.035470 -528 1 0.0 -3.607990 -9.614517 0.555345 -529 2 0.0 7.741721 -5.999161 -9.583093 -530 1 0.0 8.453928 -6.332126 -8.965116 -531 1 0.0 7.146408 -5.362277 -9.093215 -532 2 0.0 -4.566492 -1.391229 -1.097981 -533 1 0.0 -3.624199 -1.128435 -0.890562 -534 1 0.0 -4.716045 -1.343816 -2.085597 -535 2 0.0 1.767707 6.176714 -5.945167 -536 1 0.0 1.827964 7.083915 -5.528808 -537 1 0.0 2.256331 5.515562 -5.375847 -538 2 0.0 -7.754320 6.448400 -0.388657 -539 1 0.0 -8.162399 5.756174 0.206568 -540 1 0.0 -7.229787 5.998933 -1.111737 -541 2 0.0 -7.216562 6.599528 6.927787 -542 1 0.0 -6.930965 5.674770 7.179297 -543 1 0.0 -6.576311 7.262991 7.314951 -544 2 0.0 -3.210799 1.376868 3.069266 -545 1 0.0 -3.647001 0.745750 2.427846 -546 1 0.0 -2.941075 2.209747 2.585984 -547 2 0.0 -1.899788 -4.680197 -4.031667 -548 1 0.0 -1.424792 -3.866773 -4.367407 -549 1 0.0 -2.213668 -4.520376 -3.095753 -550 2 0.0 -1.368197 -8.654252 -9.205426 -551 1 0.0 -1.649366 -9.517834 -8.786893 -552 1 0.0 -0.668153 -8.221071 -8.637718 -553 2 0.0 6.409938 -5.096248 5.345428 -554 1 0.0 5.779633 -4.710580 6.019205 -555 1 0.0 7.217152 -5.457190 5.812468 -556 2 0.0 -5.463623 -3.065327 -7.988372 -557 1 0.0 -5.164973 -3.527312 -8.823464 -558 1 0.0 -4.906521 -2.247841 -7.842249 -559 2 0.0 -9.129716 -3.564718 -5.923817 -560 1 0.0 -9.605475 -3.025646 -6.618839 -561 1 0.0 -9.569057 -3.426383 -5.036211 -562 2 0.0 -1.306045 3.483277 -2.187652 -563 1 0.0 -1.317521 2.625198 -2.701041 -564 1 0.0 -1.746921 4.200492 -2.727309 -565 2 0.0 4.493734 0.432920 7.162944 -566 1 0.0 4.387574 1.425177 7.227417 -567 1 0.0 5.363592 0.163231 7.575998 -568 2 0.0 -1.540145 -3.501814 -9.540307 -569 1 0.0 -0.766366 -4.135098 -9.555037 -570 1 0.0 -1.278382 -2.666914 -9.056136 -571 2 0.0 -0.213936 -6.596434 -1.260748 -572 1 0.0 0.417849 -7.240900 -1.691458 -573 1 0.0 -0.641446 -6.028360 -1.963974 -574 2 0.0 -7.547599 -8.677182 -0.265295 -575 1 0.0 -7.891266 -9.330115 0.409665 -576 1 0.0 -8.217426 -7.945645 -0.392512 -577 2 0.0 3.857495 4.794498 7.546310 -578 1 0.0 3.414581 5.446790 8.161406 -579 1 0.0 4.442486 5.287792 6.902534 -580 2 0.0 -0.562608 -5.179646 4.794169 -581 1 0.0 -0.843278 -5.273528 3.838967 -582 1 0.0 -1.251270 -5.597758 5.386560 -583 2 0.0 4.360924 -3.275960 -0.124951 -584 1 0.0 3.494483 -3.292817 0.374044 -585 1 0.0 4.541590 -4.181087 -0.509795 -586 2 0.0 9.744953 -7.960508 8.038522 -587 1 0.0 -9.817657 -8.053313 7.057155 -588 1 0.0 -9.201343 -8.316332 8.546317 -589 2 0.0 1.419073 2.536121 1.317813 -590 1 0.0 0.731593 2.694004 0.608980 -591 1 0.0 2.331506 2.565517 0.909643 -592 2 0.0 3.786552 -0.121799 -6.348594 -593 1 0.0 3.154173 -0.896449 -6.352276 -594 1 0.0 4.723702 -0.457018 -6.251749 -595 2 0.0 -5.870062 -7.118455 8.550116 -596 1 0.0 -6.010467 -8.108071 8.580882 -597 1 0.0 -5.094312 -6.873625 9.131727 -598 2 0.0 2.934218 3.728937 -3.063100 -599 1 0.0 2.702521 3.094547 -2.325627 -600 1 0.0 2.236746 3.678122 -3.777908 -601 2 0.0 -0.404232 3.127205 -8.148191 -602 1 0.0 -1.306196 2.697391 -8.106706 -603 1 0.0 0.254690 2.482531 -8.535770 -604 2 0.0 -1.148565 7.885646 -3.469412 -605 1 0.0 -0.506952 8.603494 -3.199176 -606 1 0.0 -1.398448 7.342824 -2.667599 -607 2 0.0 5.713284 9.362029 -9.682151 -608 1 0.0 5.957776 -9.740643 -8.943497 -609 1 0.0 6.142050 9.665228 9.197687 -610 2 0.0 1.491357 6.825538 2.163088 -611 1 0.0 1.660452 7.541321 2.840630 -612 1 0.0 1.444050 7.233930 1.251508 -613 2 0.0 3.134732 -9.203705 -4.926177 -614 1 0.0 2.415855 -9.167812 -4.231967 -615 1 0.0 3.818068 -8.499040 -4.735128 -616 2 0.0 -4.288759 -7.218257 -8.708826 -617 1 0.0 -4.946448 -7.968835 -8.644972 -618 1 0.0 -3.493046 -7.516277 -9.236106 -619 2 0.0 0.899046 -1.522513 3.647752 -620 1 0.0 1.601420 -0.811026 3.626369 -621 1 0.0 1.047042 -2.113248 4.440929 -622 2 0.0 9.606280 1.204683 -9.123393 -623 1 0.0 9.128286 2.070553 -9.271017 -624 1 0.0 -9.482647 1.046202 9.857255 -625 2 0.0 9.184315 -3.599434 -9.382440 -626 1 0.0 9.673820 -3.715253 -8.518166 -627 1 0.0 8.893590 -4.493487 -9.723246 -628 2 0.0 3.565391 -8.165977 3.486427 -629 1 0.0 3.899669 -8.616004 4.314517 -630 1 0.0 2.681480 -8.556186 3.228671 -631 2 0.0 -5.453383 -0.619622 -9.168003 -632 1 0.0 -6.096369 0.064778 -8.824248 -633 1 0.0 -4.890639 -0.956988 -8.413349 -634 2 0.0 -4.998375 2.051672 8.551119 -635 1 0.0 -5.568849 1.781513 9.326731 -636 1 0.0 -4.950325 1.298952 7.894534 -637 2 0.0 5.944265 -3.797362 2.292083 -638 1 0.0 6.248616 -4.628109 1.826004 -639 1 0.0 5.531905 -3.174315 1.627424 -640 2 0.0 -5.459638 -7.814248 2.455630 -641 1 0.0 -5.945488 -7.073422 2.919449 -642 1 0.0 -4.497948 -7.563749 2.344268 -643 2 0.0 1.884861 -5.109989 -0.420513 -644 1 0.0 2.006072 -4.938730 -1.398254 -645 1 0.0 1.174218 -5.801095 -0.288763 -646 2 0.0 -5.674425 -7.303301 -1.992769 -647 1 0.0 -5.719494 -7.970667 -1.249404 -648 1 0.0 -6.239066 -6.510426 -1.763573 -649 2 0.0 -1.293020 0.608890 -6.792698 -650 1 0.0 -0.545594 1.140933 -6.394848 -651 1 0.0 -0.948657 -0.283675 -7.083802 -652 2 0.0 -0.624308 -1.493986 8.545425 -653 1 0.0 0.033181 -1.073413 7.920264 -654 1 0.0 -1.511177 -1.575934 8.090729 -655 2 0.0 8.691683 -7.823837 2.352285 -656 1 0.0 9.392671 -8.505384 2.142265 -657 1 0.0 8.692224 -7.116425 1.645484 -658 2 0.0 -1.952947 8.897197 -7.704368 -659 1 0.0 -2.561741 8.850762 -8.496336 -660 1 0.0 -1.840753 9.851000 -7.425669 -661 2 0.0 9.790596 5.336687 1.442731 -662 1 0.0 9.577289 6.205698 1.889184 -663 1 0.0 8.946194 4.821734 1.295056 -664 2 0.0 -6.392568 -0.720599 -4.377259 -665 1 0.0 -6.266328 -1.244265 -3.534741 -666 1 0.0 -7.091508 -1.160199 -4.941381 -667 2 0.0 0.373017 7.694447 -0.626037 -668 1 0.0 -0.102239 7.336748 0.177817 -669 1 0.0 1.285191 8.007805 -0.361946 -670 2 0.0 1.936090 1.629205 -7.824072 -671 1 0.0 2.593176 0.942590 -8.135195 -672 1 0.0 1.851750 1.582912 -6.828711 -673 2 0.0 2.542080 -2.537819 8.209340 -674 1 0.0 2.073423 -2.089998 8.970797 -675 1 0.0 3.518825 -2.327085 8.248835 -676 2 0.0 -2.037549 -7.180008 -6.924573 -677 1 0.0 -2.705699 -7.810255 -6.529144 -678 1 0.0 -1.665969 -6.593522 -6.204877 -679 2 0.0 3.499988 -1.490533 -3.827849 -680 1 0.0 3.643479 -2.289932 -3.244435 -681 1 0.0 4.005752 -0.711839 -3.456583 -682 2 0.0 2.976770 2.217011 5.591272 -683 1 0.0 3.129689 1.423622 5.002077 -684 1 0.0 3.018203 1.933594 6.549373 -685 2 0.0 5.951528 2.145151 2.116645 -686 1 0.0 5.875687 3.142262 2.112398 -687 1 0.0 5.253045 1.760315 2.719989 -688 2 0.0 -7.704530 8.875539 9.420313 -689 1 0.0 -6.729879 8.878292 9.196601 -690 1 0.0 -7.856232 8.326998 -9.488296 -691 2 0.0 7.884819 1.732905 -2.710871 -692 1 0.0 8.050732 2.233910 -3.560263 -693 1 0.0 8.540220 2.028744 -2.015940 -694 2 0.0 8.582664 0.012687 4.566386 -695 1 0.0 8.270897 -0.693864 5.201671 -696 1 0.0 9.146351 0.677026 5.057213 -697 2 0.0 3.892730 -0.590689 -0.156211 -698 1 0.0 3.833727 0.135981 0.528237 -699 1 0.0 3.370773 -1.384868 0.154982 -700 2 0.0 6.198942 -1.590434 -6.404031 -701 1 0.0 6.371520 -2.178077 -5.613530 -702 1 0.0 5.512945 -2.017316 -6.993251 -703 2 0.0 -4.362625 -9.822350 4.221312 -704 1 0.0 -3.850240 -9.024827 3.902850 -705 1 0.0 -5.037811 -9.535182 4.900766 -706 2 0.0 -2.906446 -4.446404 -7.030401 -707 1 0.0 -2.708927 -5.391640 -7.290239 -708 1 0.0 -2.707116 -4.319225 -6.058756 -709 2 0.0 -1.643268 9.451290 0.666300 -710 1 0.0 -1.905310 9.156012 1.585074 -711 1 0.0 -0.797212 8.991235 0.396968 -712 2 0.0 -5.115127 2.559399 0.630311 -713 1 0.0 -5.057170 1.762251 0.029314 -714 1 0.0 -4.334301 3.161089 0.462143 -715 2 0.0 9.696324 6.350811 -2.610263 -716 1 0.0 9.480896 7.118593 -2.006853 -717 1 0.0 -9.141013 5.974665 -2.365034 -718 2 0.0 -5.862573 -3.638541 5.948732 -719 1 0.0 -5.979396 -2.706039 6.290481 -720 1 0.0 -6.749375 -4.100323 5.930298 -721 2 0.0 1.135919 -7.172323 7.110141 -722 1 0.0 0.355559 -6.585093 6.895204 -723 1 0.0 1.816291 -7.102825 6.380576 -724 2 0.0 3.544529 8.527325 -1.205607 -725 1 0.0 3.766522 9.084743 -2.005610 -726 1 0.0 2.904714 9.024846 -0.619852 -727 2 0.0 8.327165 8.952148 -6.070697 -728 1 0.0 7.614462 9.592112 -6.357926 -729 1 0.0 8.081757 8.027425 -6.361664 -730 2 0.0 7.054117 -6.971004 7.716356 -731 1 0.0 6.275752 -7.593400 7.798637 -732 1 0.0 7.704558 -7.336904 7.050740 -733 2 0.0 8.896396 -2.349278 -2.015362 -734 1 0.0 8.083769 -2.900269 -2.205219 -735 1 0.0 9.211029 -2.529504 -1.083415 -736 2 0.0 -1.646867 7.793483 5.793610 -737 1 0.0 -1.534382 8.038011 6.756705 -738 1 0.0 -0.752487 7.592114 5.394191 -739 2 0.0 -9.438580 6.601830 4.840975 -740 1 0.0 -9.771615 5.988721 5.557345 -741 1 0.0 -9.090929 6.061388 4.074775 -742 2 0.0 4.343136 7.744506 6.688535 -743 1 0.0 3.608899 7.080514 6.547077 -744 1 0.0 4.025369 8.467083 7.302462 -745 2 0.0 -3.054340 2.768169 -6.940667 -746 1 0.0 -3.152662 3.382358 -7.723677 -747 1 0.0 -3.804881 2.924027 -6.298486 -748 2 0.0 -8.594168 3.556138 -7.737653 -749 1 0.0 -8.773203 4.475556 -7.387486 -750 1 0.0 -7.777622 3.184404 -7.295989 -751 2 0.0 8.585571 -5.116291 -6.989340 -752 1 0.0 9.092254 -4.306698 -6.692977 -753 1 0.0 7.988593 -5.425383 -6.249016 -754 2 0.0 -5.897007 7.402459 -5.399563 -755 1 0.0 -5.002266 7.047487 -5.128577 -756 1 0.0 -5.888173 8.401212 -5.350437 -757 2 0.0 9.042980 2.606157 5.259188 -758 1 0.0 8.468486 3.418297 5.361094 -759 1 0.0 9.731869 2.771605 4.553455 -760 2 0.0 -7.766789 -9.246336 -3.453035 -761 1 0.0 -7.533139 9.547163 -3.194636 -762 1 0.0 -7.143066 -8.610103 -2.998966 -763 2 0.0 -7.374246 0.236145 8.416042 -764 1 0.0 -7.906872 0.650781 9.153868 -765 1 0.0 -7.983938 -0.010426 7.662730 -766 2 0.0 8.295453 -2.789003 -4.684871 -767 1 0.0 9.282659 -2.923191 -4.598742 -768 1 0.0 8.104543 -2.225449 -5.488587 + 1 2 0.0 5.4407725127692641E-01 3.6384185563505054E+00 4.4961925860710092E+00 + 2 1 0.0 1.0817027740264313E+00 3.5577846500107415E+00 5.3355115606411010E+00 + 3 1 0.0 1.0837528065326016E+00 4.1098074970750078E+00 3.7986666445490349E+00 + 4 2 0.0 5.9228924412533273E+00 2.6466268911619726E+00 1.2239688914990485E+00 + 5 1 0.0 5.3892796692767426E+00 2.4596400077893872E+00 3.9917001035611654E-01 + 6 1 0.0 6.3950052963992130E+00 3.5224871395184847E+00 1.1240808724238647E+00 + 7 2 0.0 4.1822746115542317E+00 1.5987872250691670E+00 3.6579743000948359E+00 + 8 1 0.0 4.6852014555577082E+00 1.0410418556709500E+00 2.9976878139513659E+00 + 9 1 0.0 4.0758623666740457E+00 1.0894620994363380E+00 4.5119446040398223E+00 + 10 2 0.0 4.1669385268713892E+00 5.4970302033175118E+00 5.8480726049046048E+00 + 11 1 0.0 4.8730244389199040E+00 4.8558002499567277E+00 6.1485166693356534E+00 + 12 1 0.0 4.2909305677989407E+00 5.6980826168950580E+00 4.8763704264099701E+00 + 13 2 0.0 2.0588829949846374E+00 4.3767096641380583E+00 9.8336312746365173E-01 + 14 1 0.0 1.9348592034245695E+00 3.9922343756879437E+00 6.8597241552630556E-02 + 15 1 0.0 2.1394708629072521E+00 3.6345576794364582E+00 1.6487320283725717E+00 + 16 2 0.0 2.5339931098401118E+00 6.3708832825217518E+00 3.4663091578748157E+00 + 17 1 0.0 2.4831571721174011E+00 5.8868847749471091E-02 2.8714017898244730E+00 + 18 1 0.0 2.9623271345173623E+00 6.6255006006868298E+00 4.3333102537280004E+00 + 19 2 0.0 2.5924978836700570E+00 1.7944388560555977E+00 6.9352523630401910E+00 + 20 1 0.0 2.1222678410324201E+00 1.2768680911581454E+00 6.2204075098346969E+00 + 21 1 0.0 1.9180281931273930E+00 2.2616218963260346E+00 3.9274315315749969E-01 + 22 2 0.0 5.9790312637835585E+00 6.7163127014570758E+00 2.3512729823005811E+00 + 23 1 0.0 6.0116037085053753E+00 6.9691212919231109E+00 3.3182411414869546E+00 + 24 1 0.0 6.8767703438302163E+00 6.3827294435137851E+00 2.0635471629013606E+00 + 25 2 0.0 6.7547865304093548E+00 8.1377929495075468E-02 5.3581116608665873E+00 + 26 1 0.0 5.9531825446743918E+00 6.7260222417346471E-01 5.2693136085523262E+00 + 27 1 0.0 4.4727592285958784E-01 6.4022081242395790E-01 5.5503336943639905E+00 + 28 2 0.0 4.6569264589470469E+00 4.3236993372651531E+00 3.2604100102435756E+00 + 29 1 0.0 3.9626142106129842E+00 3.6880495575692027E+00 3.5978666484999993E+00 + 30 1 0.0 4.6123792631715030E+00 5.1746062343494730E+00 3.7838306323283333E+00 + 31 2 0.0 1.6592261415965956E+00 1.9740050874317887E+00 2.5667232493700953E+00 + 32 1 0.0 1.3659958208733727E+00 1.1546249809050639E+00 2.0741439365038556E+00 + 33 1 0.0 2.5789980439011053E+00 2.2303030724114246E+00 2.2695177494557641E+00 + 34 2 0.0 6.7188326433244958E+00 5.0274902077599082E+00 7.0466394028585562E+00 + 35 1 0.0 6.4009802362616730E+00 4.4045226890456011E+00 6.4719907227395035E-01 + 36 1 0.0 6.0453043590359563E+00 5.7547786630259594E+00 6.9146816574097389E+00 diff --git a/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/energy.out b/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/energy.out deleted file mode 100644 index b9fcfdd7ab..0000000000 --- a/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/energy.out +++ /dev/null @@ -1,16 +0,0 @@ -################################################################################ -# Energy comparison. -################################################################################ -# Col Name Description -################################################################################ -# 1 conf Configuration index (starting with 1). -# 2 natoms Number of atoms in configuration. -# 3 Eref Reference potential energy. -# 4 Ennp Potential energy predicted by NNP. -# 5 Ediff Difference in energy per atom between reference and NNP prediction. -# 6 E_offset Sum of atomic offset energies (included in column Ennp). -######################################################################################################################### -# 1 2 3 4 5 6 -# conf natoms Eref Ennp Ediff E_offset -######################################################################################################################### - 1 192 9.9999998999999661E+01 -4.8942619208041415E+03 2.6011780832313235E+01 -4.8552319905730392E+03 diff --git a/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/input.data b/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/input.data index e40e11b027..e4d00ad8a1 100644 --- a/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/input.data +++ b/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/input.data @@ -1,201 +1,44 @@ begin -comment 12.4297 comment Values for ['energy', 'charge', 'force of atom'] were set to default values -lattice 23.48872712 0.0 0.0 -lattice 0.0 23.48872712 0.0 -lattice 0.0 0.0 23.48872712 -atom -3.183809 -11.452264 0.195318 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -3.788472 10.286042 0.571793 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -2.479479 -10.677223 1.768307 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -5.445773 -1.059129 -0.037139 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -6.128503 -2.716651 -0.635103 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.099224 -0.467594 -1.223713 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.025986 2.073946 10.249672 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -5.116721 0.771777 9.421592 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.175044 3.708470 9.313096 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -2.056326 -5.609854 -5.358509 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -0.940573 -6.724959 -4.317981 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -3.801885 -5.613492 -4.634578 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -8.875437 3.400940 -7.729698 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -9.953917 2.832408 -6.285843 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -7.210978 2.508708 -7.662140 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -7.776172 8.995293 -6.773791 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -8.718573 9.732388 -8.236539 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -5.918902 9.087778 -7.110034 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.639603 -10.269605 -7.132047 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -5.599291 -9.522893 -8.578589 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -2.837526 -9.706724 -7.214201 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 6.243498 -11.653918 9.214649 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 5.117388 -11.149371 10.645863 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 7.662994 10.775381 9.873335 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 11.668059 8.465043 6.405365 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -10.199383 9.389410 6.702484 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 10.493207 9.558535 5.407833 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.645621 10.957140 5.424612 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -3.374416 10.787292 4.036718 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -6.138159 -11.557729 4.796010 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -8.545869 5.111690 2.510501 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -8.577304 3.766625 1.183522 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -7.534461 4.513084 3.990295 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 2.535786 -4.675046 5.527337 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 3.973174 -5.424211 6.498796 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 2.684494 -2.791195 5.534836 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 8.243702 2.794338 2.976349 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 8.314411 1.226716 4.029259 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 6.461673 3.417715 2.893666 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 7.928399 10.932213 -3.313518 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 8.502775 9.671626 -4.598849 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 7.523028 10.042727 -1.696250 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -11.551444 -5.144777 3.002792 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -11.159239 -3.980094 1.567259 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -10.182712 -5.028183 4.300499 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 8.353071 -4.848459 7.513273 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 6.684763 -4.917215 6.628352 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 8.867315 -3.045362 7.748765 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 4.254134 -7.169804 -5.421662 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 4.954811 -7.041448 -7.171989 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 5.190057 -8.503786 -4.464792 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 3.982084 -2.808399 -8.254460 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 2.493734 -3.620885 -7.420348 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 5.502786 -3.909696 -8.040743 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -11.524774 -10.910043 1.421800 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -11.313928 -9.773972 -0.073510 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -11.716075 -9.865149 2.984703 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 3.291587 -0.665029 -0.446899 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 1.916823 0.230303 -1.384701 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 2.808974 -2.475093 -0.198280 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -6.015875 -10.195061 10.319112 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.427341 -9.321811 9.785202 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -7.505737 -9.305327 9.570947 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -9.183803 -6.109124 9.747200 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -10.719437 -5.108034 9.288170 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -8.646315 -5.667927 11.504333 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 9.623833 -10.529367 -9.272860 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 11.469532 -10.252917 -9.569569 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 8.663444 -10.111070 -10.845675 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 0.407419 4.956351 -11.451100 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -0.952042 5.326072 10.778095 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 1.000625 3.175443 -11.669127 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 9.687617 6.274278 -6.293795 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 10.756535 4.955393 -5.463722 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 10.792676 7.463916 -7.260581 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -10.231470 -0.101989 4.625343 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -11.268836 0.575864 3.198649 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -10.731076 0.758655 6.231816 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 11.639929 2.358960 -2.039685 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 11.688007 3.793117 -3.269300 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 10.230176 2.629917 -0.810766 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 3.261163 10.341097 -1.190000 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 1.620009 10.214183 -0.261791 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 4.600735 10.974562 -0.017253 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 1.564756 5.346455 7.067374 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 1.643346 5.037445 8.930007 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 3.311802 5.307141 6.348104 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -10.252928 3.642757 9.449986 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -9.477145 5.365809 9.432232 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -11.566199 3.557217 10.806108 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 3.594720 11.086732 4.643821 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 3.518472 -11.483743 6.293729 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 5.384147 11.024893 4.039507 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 11.590388 -4.279379 -8.286421 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -11.042480 -3.831902 -6.662086 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -10.841703 -5.528904 -9.231631 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 4.481268 11.471222 -9.037213 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 5.004728 10.065292 -7.888119 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 5.582398 -10.512117 -8.732899 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -6.285845 -5.958966 1.725333 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -7.933365 -5.781421 0.816913 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -6.594402 -5.988370 3.589467 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.110336 6.988808 -0.262422 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -2.961027 5.621776 -0.879979 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -3.958356 7.139081 1.615177 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -1.682009 -3.364689 10.813332 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -0.287121 -3.588981 9.558325 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -3.255987 -4.179674 10.158000 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.074688 7.296979 10.339688 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -5.536646 7.629973 11.489841 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.628400 6.170396 8.927144 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 6.652662 3.784386 10.913183 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 8.536679 3.638974 10.933190 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 6.150492 5.331203 9.950767 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 8.105154 -4.421460 -1.225334 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 9.192174 -3.440018 -2.419581 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 6.987589 -3.234151 -0.270133 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 1.562363 4.563063 1.474209 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 0.162161 5.235086 2.550726 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 0.833044 3.598307 0.022176 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 1.443087 -7.370240 10.154954 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 0.064445 -8.650437 9.977457 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 0.984330 -6.134130 11.508702 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 3.179668 4.126841 -4.135469 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 2.086643 3.050335 -5.238873 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 2.103955 5.371201 -3.205161 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -3.525949 0.900664 -6.351428 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.894674 -0.378612 -6.598631 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.258721 2.638369 -6.471807 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -10.301623 9.372507 11.399421 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -10.166252 8.401014 9.784201 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -11.544628 10.779756 11.185758 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.988913 -0.148667 5.217738 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.915737 0.510642 3.448268 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -6.033960 1.013317 6.280157 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 2.801058 -0.693067 8.820820 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 3.473056 0.432804 7.459974 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 3.826641 -0.464026 10.391419 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -1.396373 8.293005 -5.940411 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -1.101605 6.705111 -6.921621 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -0.404810 8.233301 -4.332836 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -7.020338 -1.917823 -10.072554 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -6.075073 -1.023555 -8.702217 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -5.825207 -2.387820 -11.458853 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 0.756297 -7.729144 -1.345118 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 1.218968 -7.923814 0.476721 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 1.642074 -9.050898 -2.364645 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -10.637818 -7.510123 -3.138748 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -9.348481 -8.281118 -4.285152 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -10.229653 -5.684831 -2.868986 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 7.736348 -8.784413 3.835382 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 6.431998 -8.248018 5.093163 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 7.859862 -10.670046 3.821281 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 10.271627 -0.255062 11.299402 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 9.787625 -2.079260 11.203952 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 11.099945 0.262315 9.681604 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -0.511398 10.991360 9.262685 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 0.745196 -11.085899 9.264363 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -1.621557 11.134606 10.785213 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -0.998677 -2.100062 2.702080 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -2.262773 -1.145178 1.671875 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -1.358297 -3.951412 2.582736 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -10.650232 8.036155 -2.553377 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -11.477170 9.115916 -1.241372 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -10.642227 8.949849 -4.207513 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -2.964969 4.703041 4.720268 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.403408 5.513034 5.639976 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -3.443257 4.438084 2.911371 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 7.990261 7.556178 0.631584 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 9.050516 8.378991 1.961961 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 9.106362 6.886574 -0.738458 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -0.780275 -9.283461 4.554769 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -1.752940 -9.836015 6.077817 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -0.863962 -10.629811 3.231364 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 11.141561 -10.220841 8.144531 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 10.275977 11.713757 7.506767 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -11.528701 -10.592892 9.806720 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 8.034858 -0.570542 -6.009800 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 7.732973 -2.118147 -4.968239 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 9.202312 0.592941 -5.085450 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -8.301586 -0.776328 -4.665598 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -9.879947 -1.696031 -5.149317 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -7.378048 -1.762117 -3.344095 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 6.598591 7.162722 6.716372 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 5.816456 5.957518 7.943897 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 5.252755 8.250750 5.957435 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 6.214128 -6.552438 -11.577560 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 6.373447 -8.005318 -10.379719 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 6.215215 -7.197487 10.134870 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.568534 -5.296498 6.571368 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.938174 -6.493777 5.156819 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -3.333089 -3.991943 5.985808 H 0.000000 0.000000 99.999999 99.999999 99.999999 -energy 99.999999 -charge 0.0 +lattice 1.3443888628000000E+01 0.0000000000000000E+00 0.0000000000000000E+00 +lattice 0.0000000000000000E+00 1.3443888628000000E+01 0.0000000000000000E+00 +lattice 0.0000000000000000E+00 0.0000000000000000E+00 1.3443888628000000E+01 +atom 1.0281570000000000E+00 6.8756146279999992E+00 8.4965726279999991E+00 O -2.8256347534442394E-01 0.0000000000000000E+00 -2.9283692352115263E+00 -2.1942965040430695E-01 -7.8128583031086121E-02 +atom 2.0441220000000002E+00 6.7232386279999998E+00 1.0082655627999999E+01 H 1.2277837277223855E-01 0.0000000000000000E+00 1.9482823532380507E+00 3.1792184330776235E-01 2.2469585801699852E+00 +atom 2.0479959999999999E+00 7.7664106280000009E+00 7.1784396279999996E+00 H 1.2747526484297358E-01 0.0000000000000000E+00 8.9380603941331793E-01 2.7100055065674783E-01 -2.0117787682273802E-01 +atom 1.1192644628000000E+01 5.0014000000000003E+00 2.3129659999999999E+00 O -2.0320633594884582E-01 0.0000000000000000E+00 2.8271820248615240E+00 3.8199554621973880E-01 3.5845413797895835E+00 +atom 1.0184262628000001E+01 4.6480459999999999E+00 7.5432200000000005E-01 H 1.5077528010356028E-01 0.0000000000000000E+00 -1.1936480532254552E+00 -2.3140105928612867E-01 -2.3175789249624752E+00 +atom 1.2084808628000001E+01 6.6565360000000000E+00 2.1242049999999999E+00 H 1.0545961981723478E-01 0.0000000000000000E+00 -3.4603179700863103E+00 -1.3868476023525984E+00 -1.0545047365673061E+00 +atom 7.9033536279999996E+00 3.0212699999999999E+00 6.9125696280000009E+00 O -2.3518637803977813E-01 0.0000000000000000E+00 4.2372154470977669E-01 1.8073177424203288E-01 3.0951853714291844E-01 +atom 8.8537476279999989E+00 1.9672839999999998E+00 5.6648090000000000E+00 H 1.1004800576876206E-01 0.0000000000000000E+00 7.7840436378832478E-02 5.2958376699306908E-01 -2.2524862715071485E+00 +atom 7.7022636279999999E+00 2.0587849999999999E+00 8.5263396280000006E+00 H 1.2457842239861067E-01 0.0000000000000000E+00 -2.3265786214644388E-01 2.0210037813235607E-01 2.1477750389810897E+00 +atom 7.8743726279999988E+00 1.0387881627999999E+01 1.1051255628000000E+01 O -2.2058240732065956E-01 0.0000000000000000E+00 -3.4565727104575689E-01 2.5528939648646114E+00 -3.8700539207258222E+00 +atom 9.2086816279999990E+00 9.1761326279999995E+00 1.1619012628000000E+01 H 1.2797577200732241E-01 0.0000000000000000E+00 1.5078420052350747E-01 -2.1634546570493454E+00 1.1018383816958270E+00 +atom 8.1086836279999996E+00 1.0767815628000001E+01 9.2150046279999991E+00 H 1.1917909653994410E-01 0.0000000000000000E+00 -1.8331532626603048E-01 -1.1747870971878707E+00 6.7991269031499835E+00 +atom 3.8907250000000002E+00 8.2707826279999992E+00 1.8582870000000000E+00 O -2.6183165626861749E-01 0.0000000000000000E+00 7.0244269367983858E-01 -1.1111776866062637E+00 1.6022264684182443E+00 +atom 3.6563539999999999E+00 7.5442296280000001E+00 1.2963000000000000E-01 H 1.2478853272527493E-01 0.0000000000000000E+00 -9.2733544280998526E-01 1.2708147351939285E+00 -2.1037967614413642E+00 +atom 4.0430140000000003E+00 6.8683186279999999E+00 3.1156519999999999E+00 H 9.9154652510639180E-02 0.0000000000000000E+00 1.8655372292621097E-01 1.3721069236350780E+00 -8.0692036225339978E-02 +atom 4.7885530000000003E+00 1.2039224627999999E+01 6.5503749999999998E+00 O -2.7263628991795935E-01 0.0000000000000000E+00 -1.1292771081345108E+00 -9.0760280713822394E-01 -1.5762793800709740E-01 +atom 4.6924869999999999E+00 1.1124599999999998E-01 5.4261629999999998E+00 H 1.1434733344402727E-01 0.0000000000000000E+00 -9.8293571178456843E-02 1.0082309420963453E+00 -5.8307946025373902E-01 +atom 5.5979869999999998E+00 1.2520381627999999E+01 8.1887696280000011E+00 H 1.1263403257973484E-01 0.0000000000000000E+00 -5.8627648478079153E-01 3.6509413794346102E-01 -1.1572643025824929E-01 +atom 4.8991110000000004E+00 3.3909980000000002E+00 1.3105727628000000E+01 O -2.7372231339107428E-01 0.0000000000000000E+00 1.0579372843395085E+00 1.1643437983388070E+00 1.2704653330434790E+00 +atom 4.0105050000000002E+00 2.4129309999999999E+00 1.1754866627999998E+01 H 1.3658196132808181E-01 0.0000000000000000E+00 -2.7108633263781412E+00 -1.3756498865725824E+00 -1.9441844331785387E+00 +atom 3.6245479999999999E+00 4.2738459999999998E+00 7.4217699999999998E-01 H 9.0172983387061936E-02 0.0000000000000000E+00 -4.0507125991796944E-01 -1.6796036702909269E+00 -1.4731090864111782E-01 +atom 1.1298731628000001E+01 1.2691991628000000E+01 4.4432619999999998E+00 O -2.5637106920821656E-01 0.0000000000000000E+00 -2.8283675022934567E+00 1.2289852492197650E+00 4.1542682352061577E-01 +atom 1.1360284628000000E+01 1.3169730628000000E+01 6.2705669999999998E+00 H 1.1847178479117913E-01 0.0000000000000000E+00 1.1556735718984914E+00 -7.1030210772562219E-01 1.8949900190596836E+00 +atom 1.2995212628000001E+01 1.2061610628000000E+01 3.8995389999999999E+00 H 1.3767024849619425E-01 0.0000000000000000E+00 2.6903838305192367E+00 -9.4978647053313636E-01 -1.3294639818356677E+00 +atom 1.2764696627999999E+01 1.5378200000000000E-01 1.0125363628000001E+01 O -2.2955663167309948E-01 0.0000000000000000E+00 -1.6237528514361890E+00 -1.7798214425490955E+00 -1.0320891233855798E+00 +atom 1.1249884628000000E+01 1.2710340000000000E+00 9.9575596280000003E+00 H 1.3433991100513273E-01 0.0000000000000000E+00 5.0306812661490385E-01 6.4606072642904910E-02 1.2035900324044681E-01 +atom 8.4522900000000001E-01 1.2098420000000001E+00 1.0488610628000000E+01 H 1.3761295680984548E-01 0.0000000000000000E+00 2.3015420911979811E+00 1.6439986297320848E+00 8.3471087553758916E-01 +atom 8.8003156279999999E+00 8.1706076280000008E+00 6.1612819999999999E+00 O -2.3412971681479525E-01 0.0000000000000000E+00 4.7823813809165792E+00 4.5453029913715861E+00 -3.2129178691353069E+00 +atom 7.4882556279999992E+00 6.9694036280000002E+00 6.7989826280000001E+00 H 1.1415705913922836E-01 0.0000000000000000E+00 -5.1160186352989925E+00 -5.4134409660054734E+00 1.5484060579498757E+00 +atom 8.7161336279999979E+00 9.7785886279999996E+00 7.1504036279999994E+00 H 1.1034962117814637E-01 0.0000000000000000E+00 1.2454296150285611E+00 -3.2682486247550602E-01 -2.3874749634340637E+00 +atom 3.1354829999999998E+00 3.7303289999999998E+00 4.8504040000000002E+00 O -2.2006091505768430E-01 0.0000000000000000E+00 -1.2832754207323978E+00 -1.4767181813664836E+00 -1.6544059920266059E+00 +atom 2.5813579999999998E+00 2.1819250000000001E+00 3.9195639999999994E+00 H 1.3641844939732595E-01 0.0000000000000000E+00 -1.8176714669371274E+00 -3.7272692203761654E-01 -2.5341845334408836E-01 +atom 4.8735999999999997E+00 4.2146619999999997E+00 4.2887670000000000E+00 H 1.1534057032122745E-01 0.0000000000000000E+00 2.8905795806354817E+00 1.2490296651432349E+00 4.4489626141762684E-01 +atom 1.2696753628000000E+01 9.5005796279999988E+00 1.3316218628000000E+01 O -2.0590918634609703E-01 0.0000000000000000E+00 3.6313703894020638E-01 -2.9210646513595001E-01 7.7685508623495614E-01 +atom 1.2096099628000001E+01 8.3233416279999997E+00 1.2230289999999999E+00 H 1.0721155781927215E-01 0.0000000000000000E+00 2.1821057837216054E+00 -8.1494640847712330E-01 1.1342821157055141E-02 +atom 1.1423969628000000E+01 1.0874955628000000E+01 1.3066854628000000E+01 H 1.1823488614823414E-01 0.0000000000000000E+00 4.8731746833591910E-01 4.0378869734607514E+00 -3.3331890572564116E-01 +energy -9.1689613647168449E+02 +charge 1.2212453270876722E-15 end diff --git a/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/input.data-h2o-768 b/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/input.data-h2o-768 deleted file mode 100644 index 58f06b2aef..0000000000 --- a/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/input.data-h2o-768 +++ /dev/null @@ -1,774 +0,0 @@ -begin -comment 19.7309 -comment Values for ['energy', 'charge', 'force of atom'] were set to default values -atom 12.171465 -4.001622 2.800136 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 12.820917 -3.638898 4.537291 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 13.343551 -3.253388 1.520515 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 0.730502 9.451979 -12.501532 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -0.393719 9.059387 -11.034200 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 0.473577 11.248334 -13.028944 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 9.672259 -8.630423 -9.891218 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 10.688845 -7.047601 -9.711514 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 8.282717 -8.348145 -11.140440 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 5.766592 -6.281234 -2.164368 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 5.399267 -8.072345 -2.641920 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 4.911638 -5.116581 -3.382442 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 14.262704 12.927985 -9.947297 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 13.698483 14.024141 -11.379485 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 14.865772 11.269493 -10.623150 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 17.176977 -9.079110 5.817739 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 16.308013 -10.366745 6.893827 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 18.592685 -8.294821 6.793305 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 11.249409 4.340444 -5.171682 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 12.510114 4.563335 -3.781714 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 11.746762 2.864974 -6.242519 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -15.160305 -12.648385 -8.640998 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -16.546149 -13.274846 -7.519371 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -13.796342 -13.952160 -8.745137 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 17.186853 -16.519598 -18.617971 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 17.789407 -18.299399 18.467182 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 15.706897 -16.223592 17.530764 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 5.517543 -6.042524 10.424427 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 4.401282 -7.394319 11.129886 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 5.434614 -6.078586 8.536864 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 3.543361 12.255131 -1.617524 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 1.893840 11.371971 -1.882432 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 3.304351 13.686075 -0.406597 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 17.820046 -6.615546 15.697651 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 16.190521 -7.157016 16.486653 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -18.365935 -8.127455 15.423162 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 13.782799 8.613680 -3.846796 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 12.242358 7.587267 -4.227041 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 15.327293 7.568659 -4.152633 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 7.096774 5.488330 17.257712 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 8.563942 5.362391 16.073389 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 5.543538 4.826429 16.408945 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 10.646931 9.381557 6.447029 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 10.417673 7.572460 5.951379 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 9.274827 10.425390 5.673202 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -6.131870 1.787588 -8.280049 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.754052 1.117609 -9.386309 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -5.539105 3.362036 -7.419348 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 15.186060 4.622657 17.182138 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 13.892255 4.155190 15.886527 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 15.891854 3.052915 17.962412 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -16.727638 16.542001 -13.214936 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -17.988082 15.540989 -12.224823 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -15.209300 16.880472 -12.142018 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -7.579814 -8.884901 -6.880145 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -6.860957 -7.440394 -7.863865 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -6.674271 -10.476776 -7.345963 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -9.844283 18.420266 9.051036 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -11.126460 17.044181 8.868078 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -8.921235 18.207781 10.686242 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -13.591239 -12.153082 11.158944 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -13.219526 -13.490294 12.441426 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -12.398535 -12.327247 9.703545 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.420691 -13.468167 0.410295 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -5.734213 -12.613888 1.466673 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -3.027649 -14.095127 1.522687 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 11.752080 -13.911882 7.748763 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 10.647577 -13.229211 6.375775 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 10.849160 -13.787043 9.404122 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -2.814791 11.824277 -6.742739 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -1.020853 11.760535 -7.333318 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -2.853146 11.955556 -4.857968 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -11.048454 -1.511186 5.901280 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -10.626873 -0.616514 7.511527 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -10.233294 -0.615189 4.450842 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 10.124871 -3.470616 15.890089 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 11.170708 -4.050915 17.353149 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 11.244513 -2.677209 14.590870 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 14.025464 14.643378 14.722556 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 13.345741 16.403923 14.624968 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 15.260950 14.366533 13.319702 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 1.691286 -5.802967 -17.256525 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 1.382820 -7.407906 -18.205257 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 1.880245 -4.374741 -18.479443 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -3.512390 -10.697844 15.355835 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -5.128985 -10.223093 16.211579 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -3.826455 -12.133845 14.168263 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 0.822095 -16.376138 3.174007 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 2.617363 -16.950464 3.308997 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -0.160451 -17.617493 2.142158 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -12.838503 4.138816 -17.799062 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -13.714532 3.967748 -16.133416 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -14.112029 4.507719 18.140333 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 18.229383 -17.703597 -6.744852 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 16.955842 -16.761024 -7.774762 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 18.402242 -16.882653 -5.051561 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -7.802437 5.048381 0.215873 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -9.029412 4.535609 1.558506 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -7.702403 3.692816 -1.096950 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 2.439187 -14.951451 -7.663055 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 3.221223 -13.614653 -6.580253 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 2.952296 -16.655931 -7.028598 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 4.523521 -10.004613 4.189275 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 5.758523 -8.979676 3.191608 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 5.265669 -11.703418 4.555805 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -17.235275 -6.170269 1.848693 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -16.090205 -6.540563 3.305662 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -18.209316 -4.589275 2.199072 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -3.737071 8.328078 -14.793955 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -5.362442 8.608354 -13.871631 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -2.598780 7.241011 -13.748181 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 17.278597 4.167583 9.121774 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 17.606457 4.893777 7.408235 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -18.404553 4.167133 10.122881 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -9.561906 -13.560771 -3.302134 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -9.612536 -14.919951 -4.614054 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -9.380257 -11.878881 -4.144338 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 14.843239 17.351754 4.932557 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 16.668851 17.011012 4.583134 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 14.569308 -18.071120 5.091037 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -5.730715 -16.059709 6.541797 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -6.308992 -14.519658 7.471798 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.424550 -15.571869 5.266255 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -5.515366 -2.493040 15.761760 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -5.520259 -1.910772 13.963982 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -3.969058 -3.530539 16.083610 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 8.025856 4.961553 -9.382628 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 7.610683 3.451218 -10.439784 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 9.874900 4.968426 -8.992683 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 7.946476 -15.232049 -4.191579 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 9.315874 -16.507366 -4.454984 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 8.499278 -13.562389 -4.882744 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 12.120821 -0.296143 -12.511385 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 12.769998 1.121949 -13.578459 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 13.441442 -1.641450 -12.380342 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 6.738671 3.294562 -1.161628 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 5.386447 4.251914 -2.070490 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 8.265872 3.159562 -2.266390 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 14.369680 -4.236630 7.418632 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 15.630000 -3.284478 8.455969 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 15.263055 -5.158236 6.031700 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -17.308499 -12.858224 -1.351674 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -15.862042 -13.158462 -2.530098 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -18.376075 -14.414532 -1.255491 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 9.137574 11.001562 -9.058848 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 9.667546 12.786945 -9.379162 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 9.198557 10.649703 -7.203171 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -0.460095 -18.094507 16.638105 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 0.458740 18.493436 18.134647 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -0.548089 17.876643 15.283585 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -11.709212 17.171059 -0.311228 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -9.917407 16.987253 0.260361 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -11.913077 16.371988 -2.011521 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 14.592913 5.920030 -13.065198 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 15.944555 4.599559 -13.087238 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 14.343705 6.595509 -14.812391 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.753576 17.704109 -14.499311 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -3.077910 18.339146 -15.099261 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -6.112450 -18.388553 -15.047655 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -15.693618 8.207483 4.658165 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -14.299748 7.104915 4.015878 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -17.261688 7.176186 4.878738 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -2.802158 2.850718 -13.903620 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -2.781074 2.419530 -15.743374 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -3.014104 1.270771 -12.888773 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 2.830239 9.128384 10.873864 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 1.607911 9.725750 9.562324 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 4.306121 8.303232 10.030088 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -7.744786 11.718041 16.170487 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -6.711260 10.753789 17.424724 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -7.031573 11.464643 14.438961 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -16.767604 13.019565 14.478277 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -15.909468 13.375470 12.832677 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -17.851479 11.481447 14.303719 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -11.243814 0.536690 11.050412 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -10.324900 1.129198 9.509115 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -12.767477 -0.454326 10.533301 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 10.509821 -16.706810 -8.858528 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 9.971404 -14.961260 -8.374556 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 12.133036 -16.620810 -9.822292 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 7.937753 1.096463 12.487545 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 6.733332 -0.263823 11.967876 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 9.675152 0.664169 11.882866 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 10.320036 -10.509655 15.043239 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 9.564248 -11.039274 16.692283 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 10.427894 -12.003618 13.891061 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -15.154511 -7.498036 -12.823381 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -13.356291 -7.493628 -13.404288 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -15.861282 -9.244005 -12.975461 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 9.415158 -18.425956 12.555762 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 8.603220 17.254339 11.977995 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 11.179076 -18.334866 11.883924 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 5.141195 -3.064387 14.694427 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 5.522362 -4.016738 13.107354 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 4.211939 -4.188682 15.895889 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -17.786930 11.414681 -9.842778 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 18.370897 9.921136 -10.103173 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 18.456666 12.990159 -9.792629 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -10.225943 -2.155839 -11.051511 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -8.816759 -3.250342 -10.429155 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -11.881785 -2.910150 -10.541344 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -16.414048 17.601474 10.149500 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -17.916718 16.708524 9.431385 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -15.861681 16.731187 11.733342 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.124656 -8.290578 8.006048 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.124238 -9.852805 9.069304 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -5.443220 -8.444370 6.661132 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 4.806568 15.884019 9.597996 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 5.566283 14.482062 10.612103 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 3.677628 16.920783 10.703292 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -18.414587 1.058689 -14.351245 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -16.904760 2.142607 -14.009778 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 18.537629 -0.046047 -12.854824 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -6.451996 17.312845 -6.790580 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -6.211488 18.159741 -8.462700 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -7.882129 18.134517 -5.868280 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -2.606546 8.926645 5.457399 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -1.279766 8.800492 4.117696 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -3.506185 10.580934 5.299132 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -14.466271 2.402093 -3.892414 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -15.395782 3.541921 -2.705880 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -15.538591 2.064586 -5.411389 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -15.617273 -5.947475 8.690567 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -16.030515 -4.683025 7.348380 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -17.046120 -7.172008 8.863704 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -1.362273 13.864728 -15.347277 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -1.129317 13.992116 -17.218257 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -2.549894 15.215253 -14.767013 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 2.186124 -5.314813 1.485960 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 0.975008 -4.378463 0.378026 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 3.218746 -6.496321 0.432965 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 3.200512 0.240103 -14.980861 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 1.739404 0.522173 -13.816100 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 4.646260 1.337503 -14.454944 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 14.030120 7.773181 12.503492 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 15.134510 8.074482 14.007022 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 14.859508 6.524495 11.352855 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -6.282948 -16.834327 16.514436 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -7.189850 -16.723929 18.168645 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -5.691725 -18.607672 16.237368 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -16.372483 16.642415 18.272858 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -15.375611 17.034628 16.716105 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -15.636227 17.573230 -17.542484 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 3.994407 17.055963 -4.408038 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 3.208602 16.259549 -2.885113 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 5.080839 18.505835 -3.870821 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -11.551129 -1.430065 16.553916 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -9.850785 -1.033846 15.830795 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -11.734568 -3.301306 16.743308 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -0.636465 -0.592679 -18.291916 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -1.193158 1.009427 -17.458598 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -0.872190 -2.038480 -17.098115 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 8.877533 -6.842821 -17.125815 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 7.709434 -5.951917 -15.937158 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 10.320344 -7.582369 -16.155029 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -5.531846 -12.201676 -13.181734 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.683716 -11.134750 -11.872764 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -6.387597 -11.086993 -14.445155 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 11.776271 12.998757 1.458315 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 11.366323 14.487226 2.548025 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 12.564795 11.643784 2.513464 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -16.124277 6.813523 -13.541944 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -17.132631 5.646099 -12.450427 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -14.887990 5.811974 -14.561532 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -3.324145 -13.503783 -4.786172 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -3.805508 -12.240410 -3.465852 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -1.627823 -13.061895 -5.492068 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -7.069505 11.917259 6.816696 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -7.758539 12.589913 8.442684 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -6.935867 13.322271 5.560052 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -18.365007 3.934325 2.950395 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -18.606950 2.721999 1.521129 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 17.784273 3.455173 4.382018 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 2.407020 -2.781630 7.281478 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 1.882160 -1.981380 5.652005 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 2.343325 -1.495183 8.664251 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 9.132485 15.778461 5.268681 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 10.073886 16.346311 3.731680 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 7.748639 17.007652 5.649635 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -7.749986 -0.588602 -3.637574 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -7.879574 1.049947 -4.570004 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -6.848405 -0.311854 -2.000007 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -2.688774 -3.904718 -11.577131 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -3.126389 -4.602286 -9.876262 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -1.313806 -4.945476 -12.350016 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 4.883326 6.764360 -14.041655 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 4.405987 4.965715 -13.712883 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 6.059288 7.361426 -12.688254 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 4.001068 -11.376631 -3.759646 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 3.138982 -10.058166 -4.803448 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 5.778514 -11.594919 -4.363049 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -0.213583 6.726909 -2.645985 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 0.291296 5.038208 -3.327492 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 0.530129 8.089177 -3.724032 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 3.940937 -12.363340 -17.583631 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 2.655101 -13.402913 -18.498497 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 5.472864 -12.156604 18.615301 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -14.920006 -3.189863 -15.661143 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -16.798953 -3.256076 -15.851512 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -14.117530 -3.077160 -17.368303 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -0.769689 -5.568002 -3.191084 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 0.254110 -6.942912 -2.395768 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -0.644920 -4.001911 -2.140916 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -9.928409 -15.134745 -9.992129 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -8.347793 -15.977103 -9.389511 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -10.177524 -13.515440 -9.050395 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -0.414487 15.826005 4.365991 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 0.967889 16.940731 3.719860 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -0.989623 14.671116 2.985227 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 11.680873 -15.801270 -14.963466 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 13.001125 -15.658633 -13.618973 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 10.649877 -14.218095 -15.004320 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 6.903430 -14.240487 9.853304 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 5.720057 -14.965807 8.570883 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 7.630536 -15.635947 10.899763 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 9.496290 14.504020 -4.589429 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 8.140094 15.301721 -5.636074 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 10.996719 14.135242 -5.677444 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -11.583142 8.451815 -8.928336 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -11.707602 10.012117 -7.869547 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -9.922990 7.606456 -8.611603 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -1.593689 14.541535 -2.426456 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -2.414943 15.801865 -3.570210 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -2.571042 12.924653 -2.465681 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 0.260606 5.480206 15.102156 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 0.205455 5.731343 13.230005 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 1.523958 6.664015 15.859523 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 18.511648 11.015163 -16.706080 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 17.237473 12.395513 -16.911441 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -17.582437 11.034855 -18.172445 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.220909 3.636525 9.700994 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -3.110533 4.571004 8.490672 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -5.553565 2.702356 8.740565 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 14.274050 -14.668755 14.073110 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 14.916597 -13.535861 15.442324 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 15.642922 -14.961527 12.803647 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 2.814921 2.609914 3.562090 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 4.395819 1.579473 3.461993 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 1.933970 2.254791 5.195760 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 18.602695 13.461007 7.979403 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 18.153395 11.640902 7.741885 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 17.445165 14.536044 6.942345 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.972087 18.470962 10.937153 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -5.219958 -17.635933 12.393019 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -3.391325 -18.349800 10.012013 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -3.193590 -1.867025 6.036101 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -3.405664 -3.550752 6.867457 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -3.102974 -0.519085 7.357431 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 0.682832 16.501194 -10.606628 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 1.581238 15.291522 -11.747078 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -0.094558 15.552482 -9.169036 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 11.422296 10.613537 -15.203227 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 9.861267 9.561372 -15.368145 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 11.797320 11.447615 -16.856930 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 8.168430 18.395393 -17.942819 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 7.035947 -17.677396 -17.039005 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 8.521452 16.912072 -16.826486 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -5.570425 13.815346 0.689304 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -5.987021 15.657694 0.632149 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.659250 13.326248 -0.892344 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 6.713433 6.403927 7.963470 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 5.950343 6.989005 6.336681 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 8.064436 5.132422 7.604124 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -12.523920 6.468744 13.656769 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -13.905227 5.361442 12.995756 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -11.445342 5.482897 14.855035 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 14.740189 -8.958385 -0.739446 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 15.757547 -7.717322 0.258458 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 12.940349 -8.902959 -0.166232 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 17.730522 -13.445825 10.139093 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 16.566656 -13.421408 11.627679 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 16.719492 -13.617408 8.551818 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 4.865697 10.378862 17.045413 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 6.070101 9.669266 18.317006 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 3.152398 10.545473 17.825101 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -7.369911 9.432067 -3.517559 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -5.614240 9.144445 -4.154710 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -8.274347 10.618715 -4.677271 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -2.709846 10.579509 12.770701 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -2.430787 11.712504 14.257145 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -1.078884 9.752559 12.294065 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -14.568197 0.886070 1.301428 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -15.391523 2.348164 0.432245 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -15.715745 0.228033 2.650944 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 14.267298 -6.993867 -11.591724 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 15.479548 -5.684508 -12.213891 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 14.451764 -7.184669 -9.720725 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 15.233451 -10.475523 -17.512857 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 16.047027 -9.175038 -16.409276 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 16.567843 -11.428389 -18.452276 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -11.667025 9.404738 -0.387039 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -11.573630 9.896188 1.435272 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -12.110380 7.572828 -0.523448 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -8.392005 -11.333477 4.433186 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -7.745054 -12.155531 6.006954 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -7.413842 -11.965132 2.944807 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -16.725386 -15.979057 4.727913 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -17.157912 -16.534831 6.481509 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -17.910488 -16.790319 3.499722 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 14.732517 -12.688936 -9.736534 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 15.357874 -12.670236 -7.953379 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 15.646057 -11.372464 -10.738238 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 2.687387 -9.130671 -8.240716 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 3.070142 -8.032126 -9.729930 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 3.671793 -8.528515 -6.744245 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 10.126262 2.126116 -17.621159 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 10.318568 3.609968 -16.466922 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 8.392123 2.132766 -18.372014 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -12.979756 -8.123262 -0.250387 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -14.720864 -7.713025 0.358965 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -11.832514 -8.358565 1.232697 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.476000 3.299804 15.589434 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -3.980170 4.653643 16.811047 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.545972 1.637574 16.485629 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -7.817612 -7.868848 -15.858457 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -8.860117 -6.842216 -14.662514 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -8.810275 -9.372522 -16.428234 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -7.288273 -7.378088 14.145851 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -7.656683 -9.173870 13.687044 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -5.842400 -7.322439 15.361344 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 5.245186 14.427040 -12.914426 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 3.599556 15.286168 -13.267786 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 6.443977 15.660036 -12.131044 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -18.273478 16.896982 -0.143738 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 17.825788 16.079657 -1.366406 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -16.932384 17.828772 -1.094686 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 14.022384 -3.906873 -17.642506 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 15.486612 -4.871559 -16.937887 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 14.311285 -3.577140 17.805236 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -10.327412 8.591551 -14.057132 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -10.636068 10.386005 -13.551434 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -11.930363 7.605035 -13.888627 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 6.328999 -16.757553 4.841849 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 7.578728 -18.160249 4.637666 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 6.939271 -15.558416 6.168765 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -10.854861 16.771544 18.191184 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -10.491529 17.764576 -17.528542 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -11.178775 17.956374 16.755106 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -16.696974 -2.435485 -4.955000 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -16.742112 -4.300149 -5.258393 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -16.425040 -1.536890 -6.595014 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -17.462007 8.109595 -2.292599 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -17.588441 8.562381 -4.122918 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -18.157596 9.520361 -1.245239 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -0.178898 3.056241 -9.391311 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 0.018703 4.159128 -10.913040 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -1.669057 3.634677 -8.383394 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 15.603559 -1.839886 14.486217 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 14.188763 -2.226305 13.294541 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 15.314057 -2.742010 16.121280 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -10.632191 -14.152905 17.092191 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -12.037697 -13.088468 17.772328 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -10.365310 -13.751252 15.265032 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -9.258416 16.501680 -11.900157 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -10.277859 15.012406 -12.460389 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -9.365745 17.864995 -13.204350 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 16.447158 -1.521838 -8.305053 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 17.687423 -2.030023 -9.637176 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 16.200834 0.351088 -8.355360 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -15.019084 0.817127 -9.807845 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -16.262732 2.147948 -10.311151 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -13.286625 1.568539 -9.736893 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -13.155325 3.233165 5.665843 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -13.604140 2.535652 3.967871 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -11.374857 2.762555 6.089548 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 15.671797 8.033315 2.378077 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 17.486116 8.493811 2.637417 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 14.643423 9.607286 2.188014 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 14.201560 -17.755927 -2.322007 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 13.431319 18.399498 -1.018247 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 12.949726 -16.433911 -2.828215 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 15.206422 -1.303051 -1.824073 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 13.780051 -1.668367 -3.008589 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 16.429557 -0.126360 -2.654980 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 9.366891 10.108757 12.555830 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 10.487458 10.435771 14.041916 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 7.563650 10.369532 13.057210 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -16.734003 -0.955642 15.734905 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -16.160639 0.037420 14.232858 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -16.703414 -2.799062 15.320263 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 1.013235 -13.865576 8.846961 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -0.735366 -13.862598 8.130407 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 2.252393 -13.437544 7.485952 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -17.405043 7.511344 11.969476 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -17.664175 8.911313 10.726898 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -16.788816 5.971440 11.063925 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 12.030529 4.402427 4.244839 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 10.488785 3.644182 5.031702 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 13.526525 3.306061 4.606840 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 1.282848 -14.859264 -13.226815 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 1.627717 -14.692785 -11.376297 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 2.681170 -14.046070 -14.203786 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -9.073571 3.549735 -12.302552 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -8.141244 5.186219 -12.148443 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -9.554070 2.934089 -10.581750 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 8.047869 -0.989546 4.912972 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 9.299862 -1.927780 5.972829 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 6.702715 -0.261944 6.023026 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 8.216170 9.429822 0.392931 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 8.200472 8.490050 -1.246473 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 7.834347 8.235869 1.807056 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -16.777795 -9.954361 -18.160869 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -18.430922 -10.587140 -17.499183 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -15.363606 -10.812461 -17.247198 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 5.650374 -2.261938 -8.726203 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 4.181320 -1.081806 -8.868451 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 7.189461 -1.292824 -8.213273 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 4.808055 11.353476 4.797871 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 3.632195 11.091326 6.253788 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 4.575938 9.960595 3.542055 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 9.741780 -9.163943 8.868662 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 9.945158 -11.027247 8.628240 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 11.040022 -8.251077 7.842842 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 6.706882 -13.260363 -11.137817 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 6.683922 -14.913853 -12.052424 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 5.298881 -12.170636 -11.771140 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -3.010619 2.454053 -2.441760 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -2.384324 1.227353 -3.735603 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -1.538407 3.265919 -1.578900 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -6.206951 12.291907 -11.613125 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -5.495131 13.626859 -12.745504 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.809697 11.180404 -10.994007 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -13.579056 11.954731 -17.112740 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -12.526760 10.671629 -16.208646 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -13.910690 13.419019 -15.965160 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 0.524767 -1.523554 12.916288 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -0.207704 -3.113216 12.203878 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 2.307647 -1.838864 13.457567 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.625267 -5.506717 0.522685 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -3.343218 -6.227630 -0.663781 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -6.318987 -5.488717 -0.315201 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -12.635584 -9.239419 15.700412 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -12.465911 -7.763054 16.867726 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -13.218030 -8.638940 14.005938 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 16.224873 5.957518 -7.621968 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 17.011653 4.429779 -8.408134 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 17.254073 6.500452 -6.132998 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -14.110817 17.225175 -6.136846 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -12.824488 15.963153 -6.705818 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -15.386352 16.371289 -5.034597 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -8.161470 -1.421259 -15.785893 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -9.166786 -1.248979 -17.376720 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -8.772927 -0.163425 -14.515051 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 1.107208 2.659869 9.239194 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 1.197002 3.482376 7.540228 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 2.717906 1.730354 9.574917 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -12.795623 12.815883 5.012398 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -11.732338 13.370604 3.551995 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -14.586936 12.612427 4.445942 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 16.352840 -6.071584 -5.808247 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 15.246802 -4.689093 -5.147593 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 16.449633 -5.954975 -7.691888 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -15.020545 -16.384861 -15.274422 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -13.811337 -15.449203 -14.163824 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -16.013422 -17.609929 -14.233043 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 4.437171 -9.233200 15.440508 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 5.723141 -7.990259 16.050791 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 2.763917 -8.372923 15.263866 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 10.995594 -1.715348 -7.652593 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 11.617067 -2.466380 -6.033708 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 12.280330 -1.993712 -9.010176 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -9.512762 13.252638 -6.251900 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -10.698375 11.823616 -5.900783 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -10.068648 14.782604 -5.292080 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 9.050514 -11.571838 2.418063 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 8.304742 -10.310573 1.224711 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 10.339355 -10.722191 3.508042 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 5.000060 -7.615899 -13.348636 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 6.437174 -7.587929 -14.575414 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 3.596950 -6.528885 -13.997283 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 4.999554 -16.336514 15.578439 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 3.174594 -16.654207 15.204733 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 6.012627 -16.549732 13.997526 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 2.214576 0.373754 -5.004171 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 1.005043 1.554319 -4.158972 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 1.258044 -0.820610 -6.113047 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -16.287980 -7.923334 -6.899936 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -16.995995 -9.055704 -8.236917 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -17.414718 -7.958427 -5.383263 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 12.492894 -12.595514 -4.107378 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 13.134124 -14.237603 -3.426618 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 13.886063 -11.706576 -5.023860 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 0.956158 -13.309660 14.038091 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 0.818816 -13.588216 12.174062 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 0.157121 -11.657501 14.488625 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 10.948478 -17.293959 1.685696 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 9.949314 -18.282048 0.422203 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 12.141273 -16.139964 0.782040 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -8.626823 -5.585023 3.779928 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -9.666148 -7.045233 4.378807 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -9.643660 -3.996750 3.900325 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -2.883801 -13.672569 -17.668573 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.202006 -13.493886 -16.326381 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -3.138370 -12.338912 18.302954 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 4.656091 6.531765 -5.298741 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 5.367136 8.180653 -4.709972 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 4.212194 5.466893 -3.802055 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -1.348227 -9.043931 -12.039360 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -2.556703 -10.021076 -10.964263 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -2.277137 -8.281662 -13.497832 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 0.452982 5.551552 -16.919682 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -1.134631 4.970754 -16.075157 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 0.033008 6.853978 -18.222897 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 0.380372 13.939710 15.566859 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -0.585906 15.225487 14.574817 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -0.124563 12.205614 15.010966 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -18.142694 12.760098 2.906811 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -18.205270 12.481450 1.038788 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 17.408323 12.567699 3.630816 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -7.654504 4.314676 5.635065 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -8.802210 5.475729 6.586795 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -6.776452 5.278651 4.267277 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 7.880840 -1.491663 -3.275689 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 8.436161 -0.206628 -4.545088 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 8.529164 -3.194176 -3.777874 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -10.790149 7.869477 7.747703 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -9.980666 8.193913 6.071237 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -9.837478 8.789428 9.095728 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 18.412726 -16.094350 -11.714484 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -17.705099 -15.209574 -12.907718 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 16.641675 -15.508300 -12.016132 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -1.514391 -9.079992 3.504176 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -0.523859 -7.876227 4.572287 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -2.106485 -8.195886 1.942495 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 15.727469 -15.252762 2.177545 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 16.602504 -15.523346 3.830471 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 16.919742 -15.638621 0.763100 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 11.850259 0.619367 8.922504 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 12.936143 -0.145199 7.578121 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 12.878535 1.823947 9.953378 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 0.083928 -6.772251 14.244737 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 1.392928 -7.991467 14.853914 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -0.960446 -7.589828 12.898662 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 14.305066 17.618151 -12.603921 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 15.120201 -18.024518 -13.058202 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 15.259236 16.812587 -11.185580 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -14.486102 11.282869 -5.742764 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -12.626326 10.951556 -5.793025 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -14.930312 12.579372 -7.043848 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -16.834567 -0.488379 9.422103 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -17.547160 -2.111179 8.766513 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -15.063111 -0.280545 8.797752 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -11.525961 -15.796642 4.009368 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -12.275410 -17.482646 3.600985 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -10.669830 -15.878796 5.692031 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 13.710229 14.854969 -17.465697 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 11.946231 15.528401 -17.542278 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 14.932967 16.248861 -17.830448 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 3.825178 1.619792 16.242498 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 3.683384 3.239711 17.205214 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 5.578394 0.936002 16.414921 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 14.894859 13.887355 -2.540444 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 13.431741 12.699228 -2.403679 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 14.389732 15.586565 -1.885771 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 14.186561 4.326279 -0.808026 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 12.367817 3.875637 -1.053297 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 15.183018 3.764712 -2.312280 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -10.740332 -5.278761 10.061773 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -9.474405 -4.101894 9.297914 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -12.108760 -5.632338 8.807401 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -8.189353 -14.962638 11.936361 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -7.210454 -14.517944 13.490411 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -9.313738 -13.518649 11.465490 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.943138 7.018972 -8.947676 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -6.176636 8.117256 -8.029354 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -5.746636 5.351623 -9.328994 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -13.860587 -9.904773 5.100341 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -13.869350 -8.518031 6.384062 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -14.617224 -9.274749 3.487382 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 14.749261 -7.950359 11.198406 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 14.909077 -7.885459 9.316567 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 15.687410 -6.497820 11.960683 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -0.492997 13.491174 8.945580 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -1.635957 12.375138 7.936041 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 1.237464 12.733993 9.002515 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 6.549606 17.185175 0.090622 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 7.258742 18.370544 -1.198988 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 4.684765 17.454308 0.235532 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 11.934303 -5.288710 -3.324087 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 12.774562 -3.677995 -3.844304 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 12.553830 -6.702830 -4.413818 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -12.096039 12.619967 10.100068 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -12.693689 13.838540 11.414968 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -13.545842 12.126919 8.992804 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.436489 15.627315 17.822328 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.931121 14.270301 16.603757 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -2.566601 15.889991 17.747588 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -1.384066 -18.361169 -5.324001 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -2.033791 -17.138159 -4.038246 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -0.173809 -17.479496 -6.476823 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -9.998121 5.205687 -5.205081 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -9.291260 3.941640 -6.418999 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -11.014709 4.312278 -3.886205 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 4.452006 -14.926125 -0.119143 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 5.607859 -15.381133 1.304947 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 3.576503 -13.298636 0.275628 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -12.040042 -5.060496 -4.393551 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -13.460880 -4.005843 -3.730234 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -10.566007 -3.949163 -4.797563 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -15.785831 -15.933870 14.097999 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -16.228702 -17.512755 15.037174 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -16.340615 -14.429501 15.098076 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 17.654619 -0.968265 5.098738 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 17.495289 -2.845100 5.250944 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -18.221376 -0.364245 6.202529 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 10.965818 0.666355 0.917645 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 12.419068 0.563605 2.121210 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 9.355401 0.319575 1.843583 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -7.715973 6.775159 11.756937 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -9.330447 6.197839 10.962432 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -7.040651 8.260429 10.803532 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -8.389668 6.503453 17.302992 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -9.357296 4.913004 17.627390 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -6.761370 6.085171 16.440001 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 14.074195 9.590354 17.793903 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 13.736022 10.287539 -17.768456 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 14.920973 10.907898 16.736495 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -3.192021 -16.782484 -9.935394 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -2.005122 -15.715435 -8.923595 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -3.638309 -18.333556 -8.952504 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 6.252735 15.251265 15.420343 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 4.606814 16.172550 15.305293 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 7.532919 16.109881 14.327195 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 1.265682 -18.242127 11.589080 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 2.356247 -18.546553 10.076116 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 1.880748 17.989021 13.031381 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -11.173270 -12.749859 -14.968158 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -12.441643 -13.616554 -16.068674 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -10.920574 -13.753769 -13.387217 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 7.204626 -2.964799 -14.143139 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 5.827660 -3.791509 -15.138921 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 6.443443 -1.875336 -12.799735 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -8.962788 16.320230 4.186187 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -8.089766 15.285569 2.867712 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -10.216385 15.244029 5.103438 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 12.624805 15.925673 9.697577 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 12.988692 15.096372 11.356164 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 14.251834 16.358070 8.839164 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 2.810153 11.905925 -8.534901 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 3.425656 10.546117 -7.375960 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 3.835337 11.892372 -10.122314 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -7.952945 0.258437 1.972961 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -8.657663 1.547659 0.784541 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -6.787843 -0.894645 1.032747 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 2.998491 18.479568 -16.717885 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 2.303334 -17.322496 -15.776603 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 1.576141 17.486717 -17.467710 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -15.708392 5.605532 -7.957198 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -17.220409 6.202444 -6.993578 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -15.078465 3.990986 -7.203870 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -2.372496 5.283279 1.815539 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -2.089404 3.491936 1.284496 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.211323 5.697315 1.680050 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -2.789614 -1.571574 -5.814821 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -3.128769 -2.869124 -4.483506 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -1.190144 -0.652254 -5.405416 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -16.286979 7.743474 17.084335 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -15.752262 9.525824 17.413537 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -17.258918 7.666235 15.465562 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -6.311237 -1.230805 10.849415 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -6.884618 -3.029310 10.761762 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -7.173546 -0.364307 12.290478 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -3.538992 18.544274 1.285643 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.216374 16.941296 0.548975 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -2.457056 18.142013 2.781860 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 3.373543 7.513268 1.698055 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 2.742488 8.418994 0.164270 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 4.915421 8.386134 2.355156 H 0.000000 0.000000 99.999999 99.999999 99.999999 -energy 99.999999 -charge 0.0 -end diff --git a/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/input.nn b/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/input.nn index cd52fbbbda..cfc0fb07dd 100755 --- a/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/input.nn +++ b/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/input.nn @@ -32,7 +32,7 @@ fixed_gausswidth H 0.585815056466 fixed_gausswidth O 1.379499971678 energy_threshold 100.0d0 bond_threshold 0.4d0 -ewald_prec 1.0e-6 # for optimal combination of ewald parameters +ewald_prec 1.0e-4 # for optimal combination of ewald parameters screen_electrostatics 4.8 8.0 ######################################################################################################################## ### NN structure of the electrostatic-range NN diff --git a/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/nnatoms.out b/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/nnatoms.out deleted file mode 100644 index 8b7ca3c31f..0000000000 --- a/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/nnatoms.out +++ /dev/null @@ -1,208 +0,0 @@ -################################################################################ -# Energy contributions calculated from NNP. -################################################################################ -# Col Name Description -################################################################################ -# 1 conf Configuration index (starting with 1). -# 2 index Atom index (starting with 1). -# 3 Z Nuclear charge of atom. -# 4 Qref Reference atomic charge. -# 5 Qnnp NNP atomic charge. -# 6 Eref_atom Reference atomic energy contribution. -# 7 Ennp_atom Atomic energy contribution (physical units, no mean or offset energy added). -############################################################################################################################# -# 1 2 3 4 5 6 7 -# conf index Z Qref Qnnp Eref_atom Ennp_atom -############################################################################################################################# - 1 1 8 0.0000000000000000E+00 -1.9874341297626835E-01 0.0000000000000000E+00 -2.0098355721327072E+00 - 1 2 1 0.0000000000000000E+00 1.0205045036816054E-01 0.0000000000000000E+00 3.6632642393434223E-02 - 1 3 1 0.0000000000000000E+00 1.1418086437025522E-01 0.0000000000000000E+00 2.0709666663725024E-01 - 1 4 8 0.0000000000000000E+00 -2.0905925808043530E-01 0.0000000000000000E+00 -2.6555292808151720E+00 - 1 5 1 0.0000000000000000E+00 1.2961188362079337E-01 0.0000000000000000E+00 1.6673589817328429E+00 - 1 6 1 0.0000000000000000E+00 1.5517599121637010E-01 0.0000000000000000E+00 2.1719572448648385E+00 - 1 7 8 0.0000000000000000E+00 -2.4478628432640545E-01 0.0000000000000000E+00 -2.5983656982891863E+00 - 1 8 1 0.0000000000000000E+00 1.2672630386508874E-01 0.0000000000000000E+00 1.0984123812598265E+00 - 1 9 1 0.0000000000000000E+00 1.0669735766844296E-01 0.0000000000000000E+00 -3.9038250638825178E-01 - 1 10 8 0.0000000000000000E+00 -3.0896231703263838E-01 0.0000000000000000E+00 -2.5794511238932740E+00 - 1 11 1 0.0000000000000000E+00 9.3515281654655058E-02 0.0000000000000000E+00 8.7843363576108535E-01 - 1 12 1 0.0000000000000000E+00 1.4495869942905723E-01 0.0000000000000000E+00 1.7387301949452194E+00 - 1 13 8 0.0000000000000000E+00 -2.7135039128736105E-01 0.0000000000000000E+00 -3.3208783027044624E+00 - 1 14 1 0.0000000000000000E+00 1.1792571054148257E-01 0.0000000000000000E+00 7.9337449742267507E-01 - 1 15 1 0.0000000000000000E+00 1.1043550410706141E-01 0.0000000000000000E+00 2.1668379430985407E-01 - 1 16 8 0.0000000000000000E+00 -2.5776971234720708E-01 0.0000000000000000E+00 -3.1227968631347709E+00 - 1 17 1 0.0000000000000000E+00 1.1819639767028886E-01 0.0000000000000000E+00 1.7284569399424810E+00 - 1 18 1 0.0000000000000000E+00 1.2571521858511708E-01 0.0000000000000000E+00 1.5373967721556538E+00 - 1 19 8 0.0000000000000000E+00 -2.7318599428374024E-01 0.0000000000000000E+00 -2.7859691956849302E+00 - 1 20 1 0.0000000000000000E+00 1.3513036050656788E-01 0.0000000000000000E+00 1.8179428754096523E+00 - 1 21 1 0.0000000000000000E+00 1.4211510244730033E-01 0.0000000000000000E+00 1.4175452061770819E+00 - 1 22 8 0.0000000000000000E+00 -2.3854053046989063E-01 0.0000000000000000E+00 -2.4276950312124548E+00 - 1 23 1 0.0000000000000000E+00 1.1786122165756104E-01 0.0000000000000000E+00 9.6447405371947559E-01 - 1 24 1 0.0000000000000000E+00 1.3503949816705221E-01 0.0000000000000000E+00 1.4882399885949984E+00 - 1 25 8 0.0000000000000000E+00 -2.2929871601820662E-01 0.0000000000000000E+00 -2.7699003566170317E+00 - 1 26 1 0.0000000000000000E+00 1.4399081399080449E-01 0.0000000000000000E+00 1.9167886925949280E+00 - 1 27 1 0.0000000000000000E+00 1.2754420384826343E-01 0.0000000000000000E+00 1.9778301002925938E+00 - 1 28 8 0.0000000000000000E+00 -2.5827169762925423E-01 0.0000000000000000E+00 -2.7876286778650212E+00 - 1 29 1 0.0000000000000000E+00 9.2100118587535182E-02 0.0000000000000000E+00 2.1248862764406229E-01 - 1 30 1 0.0000000000000000E+00 1.5698335252765414E-01 0.0000000000000000E+00 1.9120108330965013E+00 - 1 31 8 0.0000000000000000E+00 -2.7451154172824765E-01 0.0000000000000000E+00 -3.1655663944577559E+00 - 1 32 1 0.0000000000000000E+00 1.3420398565712585E-01 0.0000000000000000E+00 1.6394630602790770E+00 - 1 33 1 0.0000000000000000E+00 1.2781280184925675E-01 0.0000000000000000E+00 1.1978145437990981E+00 - 1 34 8 0.0000000000000000E+00 -2.4734121046838106E-01 0.0000000000000000E+00 -3.6051163064637577E+00 - 1 35 1 0.0000000000000000E+00 1.1321321622549786E-01 0.0000000000000000E+00 8.4052394319117685E-01 - 1 36 1 0.0000000000000000E+00 1.1084388717919109E-01 0.0000000000000000E+00 1.1033928828118946E+00 - 1 37 8 0.0000000000000000E+00 -2.5804822374921327E-01 0.0000000000000000E+00 -2.9808171868430509E+00 - 1 38 1 0.0000000000000000E+00 1.5308387541147536E-01 0.0000000000000000E+00 1.6798904103756382E+00 - 1 39 1 0.0000000000000000E+00 1.3418819006838784E-01 0.0000000000000000E+00 1.4820028733127095E+00 - 1 40 8 0.0000000000000000E+00 -3.0107360298961161E-01 0.0000000000000000E+00 -3.4457248107822376E+00 - 1 41 1 0.0000000000000000E+00 1.1674030296558199E-01 0.0000000000000000E+00 1.0511197213133525E+00 - 1 42 1 0.0000000000000000E+00 8.7609738239618262E-02 0.0000000000000000E+00 -1.3463027426290930E-01 - 1 43 8 0.0000000000000000E+00 -2.5807932248376386E-01 0.0000000000000000E+00 -3.7829142557356685E+00 - 1 44 1 0.0000000000000000E+00 1.3627532911577195E-01 0.0000000000000000E+00 1.5516995411703063E+00 - 1 45 1 0.0000000000000000E+00 1.3235770295007387E-01 0.0000000000000000E+00 1.2602608151640369E+00 - 1 46 8 0.0000000000000000E+00 -2.1871968705577052E-01 0.0000000000000000E+00 -3.0611722742530829E+00 - 1 47 1 0.0000000000000000E+00 1.1167108980551614E-01 0.0000000000000000E+00 3.6031698822451591E-01 - 1 48 1 0.0000000000000000E+00 1.4200007464810463E-01 0.0000000000000000E+00 1.5926326835510682E+00 - 1 49 8 0.0000000000000000E+00 -2.4834368168276114E-01 0.0000000000000000E+00 -3.1842470533314038E+00 - 1 50 1 0.0000000000000000E+00 1.1650251452371306E-01 0.0000000000000000E+00 9.4672142935588455E-01 - 1 51 1 0.0000000000000000E+00 1.3920438121850134E-01 0.0000000000000000E+00 1.7786818387322390E+00 - 1 52 8 0.0000000000000000E+00 -2.8785994610102039E-01 0.0000000000000000E+00 -2.9619559693089808E+00 - 1 53 1 0.0000000000000000E+00 1.3830476492788940E-01 0.0000000000000000E+00 1.6816350193953098E+00 - 1 54 1 0.0000000000000000E+00 1.1253901813779912E-01 0.0000000000000000E+00 7.2112141776808836E-01 - 1 55 8 0.0000000000000000E+00 -2.7417552438966664E-01 0.0000000000000000E+00 -3.3260898444382980E+00 - 1 56 1 0.0000000000000000E+00 1.1216530036209890E-01 0.0000000000000000E+00 1.5437144874164521E+00 - 1 57 1 0.0000000000000000E+00 1.2444101657332678E-01 0.0000000000000000E+00 1.5375960318890638E+00 - 1 58 8 0.0000000000000000E+00 -2.8479635498246414E-01 0.0000000000000000E+00 -2.8054500887183562E+00 - 1 59 1 0.0000000000000000E+00 1.3482563065556610E-01 0.0000000000000000E+00 1.4875113626147631E+00 - 1 60 1 0.0000000000000000E+00 1.3978257444962791E-01 0.0000000000000000E+00 1.4681705646505070E+00 - 1 61 8 0.0000000000000000E+00 -2.8869032077085899E-01 0.0000000000000000E+00 -3.3932131063800273E+00 - 1 62 1 0.0000000000000000E+00 1.2819724763207216E-01 0.0000000000000000E+00 1.4327949402242803E+00 - 1 63 1 0.0000000000000000E+00 9.8436458277742153E-02 0.0000000000000000E+00 1.0533291490973964E+00 - 1 64 8 0.0000000000000000E+00 -2.3603619129925638E-01 0.0000000000000000E+00 -3.6502249064125212E+00 - 1 65 1 0.0000000000000000E+00 1.3419424397920474E-01 0.0000000000000000E+00 1.6881258380538680E+00 - 1 66 1 0.0000000000000000E+00 1.2985889494830793E-01 0.0000000000000000E+00 1.3986968196871641E+00 - 1 67 8 0.0000000000000000E+00 -2.3248995576798326E-01 0.0000000000000000E+00 -2.6953733796685833E+00 - 1 68 1 0.0000000000000000E+00 1.4494893832936714E-01 0.0000000000000000E+00 1.6715158755244817E+00 - 1 69 1 0.0000000000000000E+00 9.8128716871812960E-02 0.0000000000000000E+00 6.1407717822734920E-01 - 1 70 8 0.0000000000000000E+00 -2.5519625889076897E-01 0.0000000000000000E+00 -2.9464264101406168E+00 - 1 71 1 0.0000000000000000E+00 1.0511765816469665E-01 0.0000000000000000E+00 2.8639454613113652E-01 - 1 72 1 0.0000000000000000E+00 1.5896705693467980E-01 0.0000000000000000E+00 1.8406774429371051E+00 - 1 73 8 0.0000000000000000E+00 -2.3443705005970361E-01 0.0000000000000000E+00 -2.8833897857210267E+00 - 1 74 1 0.0000000000000000E+00 1.1572560427073857E-01 0.0000000000000000E+00 -9.9039845213413136E-02 - 1 75 1 0.0000000000000000E+00 1.3848523161387685E-01 0.0000000000000000E+00 1.5528762666676901E+00 - 1 76 8 0.0000000000000000E+00 -2.5424782466788304E-01 0.0000000000000000E+00 -3.6905966583707106E+00 - 1 77 1 0.0000000000000000E+00 1.2549837830705887E-01 0.0000000000000000E+00 1.4314094878654025E+00 - 1 78 1 0.0000000000000000E+00 1.1758712345901499E-01 0.0000000000000000E+00 1.4830903483116997E+00 - 1 79 8 0.0000000000000000E+00 -2.2395337286165401E-01 0.0000000000000000E+00 -2.9852562831465321E+00 - 1 80 1 0.0000000000000000E+00 1.0991927301778673E-01 0.0000000000000000E+00 3.6217157645898601E-01 - 1 81 1 0.0000000000000000E+00 1.2648102145073989E-01 0.0000000000000000E+00 1.6423185316772586E+00 - 1 82 8 0.0000000000000000E+00 -2.6268393781891664E-01 0.0000000000000000E+00 -3.4241390357108057E+00 - 1 83 1 0.0000000000000000E+00 1.3893521176377327E-01 0.0000000000000000E+00 1.8112819627988928E+00 - 1 84 1 0.0000000000000000E+00 1.3001941994434618E-01 0.0000000000000000E+00 1.2067302561165085E+00 - 1 85 8 0.0000000000000000E+00 -2.4361262649228435E-01 0.0000000000000000E+00 -2.5062564425579970E+00 - 1 86 1 0.0000000000000000E+00 9.8488261660876500E-02 0.0000000000000000E+00 -1.9594070321428303E-01 - 1 87 1 0.0000000000000000E+00 1.1284984836289749E-01 0.0000000000000000E+00 8.1241865086093590E-01 - 1 88 8 0.0000000000000000E+00 -2.4043251040432628E-01 0.0000000000000000E+00 -2.9278426555140542E+00 - 1 89 1 0.0000000000000000E+00 1.2622166504663651E-01 0.0000000000000000E+00 1.0488867311287193E+00 - 1 90 1 0.0000000000000000E+00 1.2711793761261586E-01 0.0000000000000000E+00 9.8864978542262849E-01 - 1 91 8 0.0000000000000000E+00 -2.3967415173359627E-01 0.0000000000000000E+00 -2.7306013130315825E+00 - 1 92 1 0.0000000000000000E+00 1.2090233950103633E-01 0.0000000000000000E+00 7.2875155670835801E-01 - 1 93 1 0.0000000000000000E+00 1.1437655353661115E-01 0.0000000000000000E+00 1.1091622491736368E+00 - 1 94 8 0.0000000000000000E+00 -2.5218246845394393E-01 0.0000000000000000E+00 -3.3157067285550861E+00 - 1 95 1 0.0000000000000000E+00 1.2162368928209667E-01 0.0000000000000000E+00 4.2509516486354781E-01 - 1 96 1 0.0000000000000000E+00 1.2942426958349951E-01 0.0000000000000000E+00 1.1854532598087995E+00 - 1 97 8 0.0000000000000000E+00 -2.5559286687030935E-01 0.0000000000000000E+00 -2.9715432054183890E+00 - 1 98 1 0.0000000000000000E+00 1.4762780825465610E-01 0.0000000000000000E+00 1.6295578497392251E+00 - 1 99 1 0.0000000000000000E+00 9.5204925679002780E-02 0.0000000000000000E+00 3.9927076818835239E-01 - 1 100 8 0.0000000000000000E+00 -2.3256995421732268E-01 0.0000000000000000E+00 -2.5163992446393273E+00 - 1 101 1 0.0000000000000000E+00 1.2538679088983290E-01 0.0000000000000000E+00 1.1760609993929285E+00 - 1 102 1 0.0000000000000000E+00 1.2605932696658653E-01 0.0000000000000000E+00 1.5126974766953245E+00 - 1 103 8 0.0000000000000000E+00 -2.3157589502836645E-01 0.0000000000000000E+00 -2.8468501302567661E+00 - 1 104 1 0.0000000000000000E+00 1.5560523830017375E-01 0.0000000000000000E+00 1.7592427829975077E+00 - 1 105 1 0.0000000000000000E+00 1.0798341299267321E-01 0.0000000000000000E+00 1.2150416322203739E+00 - 1 106 8 0.0000000000000000E+00 -2.7366249744244825E-01 0.0000000000000000E+00 -3.4147388792479965E+00 - 1 107 1 0.0000000000000000E+00 1.2511446835948925E-01 0.0000000000000000E+00 1.0742083118372985E+00 - 1 108 1 0.0000000000000000E+00 1.2010337960481900E-01 0.0000000000000000E+00 1.2609800095210948E+00 - 1 109 8 0.0000000000000000E+00 -2.1018091476577558E-01 0.0000000000000000E+00 -2.6514778176060512E+00 - 1 110 1 0.0000000000000000E+00 1.5010625159376631E-01 0.0000000000000000E+00 1.7763566822892614E+00 - 1 111 1 0.0000000000000000E+00 1.3708402330659553E-01 0.0000000000000000E+00 1.9602496502198370E+00 - 1 112 8 0.0000000000000000E+00 -2.2814382778180947E-01 0.0000000000000000E+00 -2.5002557773045222E+00 - 1 113 1 0.0000000000000000E+00 1.2679072773895148E-01 0.0000000000000000E+00 7.2652276072252631E-01 - 1 114 1 0.0000000000000000E+00 1.0522972642124540E-01 0.0000000000000000E+00 7.7973243087203525E-01 - 1 115 8 0.0000000000000000E+00 -2.7049985739387139E-01 0.0000000000000000E+00 -2.9225050648769573E+00 - 1 116 1 0.0000000000000000E+00 1.3247567180691519E-01 0.0000000000000000E+00 1.3521177882560602E+00 - 1 117 1 0.0000000000000000E+00 1.3273316360187815E-01 0.0000000000000000E+00 1.3727885898548748E+00 - 1 118 8 0.0000000000000000E+00 -2.7795466173864908E-01 0.0000000000000000E+00 -3.2631402767758071E+00 - 1 119 1 0.0000000000000000E+00 1.0559296550952658E-01 0.0000000000000000E+00 7.0055410800780094E-01 - 1 120 1 0.0000000000000000E+00 1.2856880676263119E-01 0.0000000000000000E+00 1.2380823856305156E+00 - 1 121 8 0.0000000000000000E+00 -2.4768096383772861E-01 0.0000000000000000E+00 -2.7799070688216188E+00 - 1 122 1 0.0000000000000000E+00 1.3199439991394440E-01 0.0000000000000000E+00 1.7184606096714734E+00 - 1 123 1 0.0000000000000000E+00 1.3608340062904456E-01 0.0000000000000000E+00 1.3460028909898900E+00 - 1 124 8 0.0000000000000000E+00 -2.9070984208071843E-01 0.0000000000000000E+00 -2.5871563880488413E+00 - 1 125 1 0.0000000000000000E+00 1.4483762624176316E-01 0.0000000000000000E+00 1.4427815754735458E+00 - 1 126 1 0.0000000000000000E+00 1.2408239315360398E-01 0.0000000000000000E+00 1.1718658345988766E+00 - 1 127 8 0.0000000000000000E+00 -2.2245118604458969E-01 0.0000000000000000E+00 -2.4967632414902652E+00 - 1 128 1 0.0000000000000000E+00 1.1627321691483057E-01 0.0000000000000000E+00 8.4197420900672293E-01 - 1 129 1 0.0000000000000000E+00 1.4938887969370424E-01 0.0000000000000000E+00 1.7029436857905584E+00 - 1 130 8 0.0000000000000000E+00 -2.1577692318075814E-01 0.0000000000000000E+00 -2.1543310272675473E+00 - 1 131 1 0.0000000000000000E+00 1.0070630622540534E-01 0.0000000000000000E+00 5.3705237722229437E-01 - 1 132 1 0.0000000000000000E+00 1.1547752275410254E-01 0.0000000000000000E+00 4.1982540326436790E-01 - 1 133 8 0.0000000000000000E+00 -2.9816190566777473E-01 0.0000000000000000E+00 -3.0456163354891079E+00 - 1 134 1 0.0000000000000000E+00 1.0409228208409196E-01 0.0000000000000000E+00 6.5886638338970005E-01 - 1 135 1 0.0000000000000000E+00 1.2702180029349444E-01 0.0000000000000000E+00 1.3914705989633092E+00 - 1 136 8 0.0000000000000000E+00 -2.2793170014146530E-01 0.0000000000000000E+00 -3.3970700559164055E+00 - 1 137 1 0.0000000000000000E+00 1.5606743773945039E-01 0.0000000000000000E+00 1.8804633270708040E+00 - 1 138 1 0.0000000000000000E+00 1.3626711775381736E-01 0.0000000000000000E+00 1.7136129084579228E+00 - 1 139 8 0.0000000000000000E+00 -2.8964092992391560E-01 0.0000000000000000E+00 -2.5271665669024364E+00 - 1 140 1 0.0000000000000000E+00 1.3902122446707824E-01 0.0000000000000000E+00 1.4109680995952765E+00 - 1 141 1 0.0000000000000000E+00 1.3341572481117475E-01 0.0000000000000000E+00 1.3775145526420336E+00 - 1 142 8 0.0000000000000000E+00 -2.4093401365446199E-01 0.0000000000000000E+00 -2.8648932920244143E+00 - 1 143 1 0.0000000000000000E+00 1.0724735448978509E-01 0.0000000000000000E+00 -4.4838269518542284E-01 - 1 144 1 0.0000000000000000E+00 1.2229616588497454E-01 0.0000000000000000E+00 7.9862824629933682E-01 - 1 145 8 0.0000000000000000E+00 -2.4457715372652397E-01 0.0000000000000000E+00 -3.4168751532722630E+00 - 1 146 1 0.0000000000000000E+00 1.3963783450437964E-01 0.0000000000000000E+00 1.7014057841166115E+00 - 1 147 1 0.0000000000000000E+00 1.2880196939275959E-01 0.0000000000000000E+00 1.2143460924361520E+00 - 1 148 8 0.0000000000000000E+00 -2.3792466791776543E-01 0.0000000000000000E+00 -2.9022244422856538E+00 - 1 149 1 0.0000000000000000E+00 1.5265221658717396E-01 0.0000000000000000E+00 1.5469255119937499E+00 - 1 150 1 0.0000000000000000E+00 1.3378721792383627E-01 0.0000000000000000E+00 1.3770388048208988E+00 - 1 151 8 0.0000000000000000E+00 -2.4786840956106027E-01 0.0000000000000000E+00 -3.3634847809575770E+00 - 1 152 1 0.0000000000000000E+00 1.2527832675558928E-01 0.0000000000000000E+00 9.5096270793486548E-01 - 1 153 1 0.0000000000000000E+00 1.2099635729927644E-01 0.0000000000000000E+00 1.5230473846924049E+00 - 1 154 8 0.0000000000000000E+00 -2.5274330917426630E-01 0.0000000000000000E+00 -3.3149490509640831E+00 - 1 155 1 0.0000000000000000E+00 1.2760484067601691E-01 0.0000000000000000E+00 1.4461056874164822E+00 - 1 156 1 0.0000000000000000E+00 1.2027941829726087E-01 0.0000000000000000E+00 1.0651780040420520E+00 - 1 157 8 0.0000000000000000E+00 -2.3036759100722409E-01 0.0000000000000000E+00 -3.0180340056360313E+00 - 1 158 1 0.0000000000000000E+00 1.2199849429962281E-01 0.0000000000000000E+00 1.1402631447966927E+00 - 1 159 1 0.0000000000000000E+00 1.3425781828860908E-01 0.0000000000000000E+00 1.6726309585752670E+00 - 1 160 8 0.0000000000000000E+00 -2.6972642424788518E-01 0.0000000000000000E+00 -3.7150296128213802E+00 - 1 161 1 0.0000000000000000E+00 1.0091541797272699E-01 0.0000000000000000E+00 3.4744971867178442E-01 - 1 162 1 0.0000000000000000E+00 1.1625538583570881E-01 0.0000000000000000E+00 1.6483832674319667E+00 - 1 163 8 0.0000000000000000E+00 -2.6637751201821253E-01 0.0000000000000000E+00 -3.4109218099280816E+00 - 1 164 1 0.0000000000000000E+00 1.2538391425650941E-01 0.0000000000000000E+00 1.1612237218882764E+00 - 1 165 1 0.0000000000000000E+00 1.1706453061018406E-01 0.0000000000000000E+00 6.7124649063398034E-01 - 1 166 8 0.0000000000000000E+00 -2.0513578458461121E-01 0.0000000000000000E+00 -2.5507192659628530E+00 - 1 167 1 0.0000000000000000E+00 1.0554466439108551E-01 0.0000000000000000E+00 1.8047442087423111E+00 - 1 168 1 0.0000000000000000E+00 1.0948425100720645E-01 0.0000000000000000E+00 1.2607775688942451E+00 - 1 169 8 0.0000000000000000E+00 -2.1066408425156882E-01 0.0000000000000000E+00 -3.1569076248212093E+00 - 1 170 1 0.0000000000000000E+00 1.3534756322807795E-01 0.0000000000000000E+00 1.4525802932168062E+00 - 1 171 1 0.0000000000000000E+00 1.3570296065040147E-01 0.0000000000000000E+00 1.1922949291377187E+00 - 1 172 8 0.0000000000000000E+00 -2.2063975304459493E-01 0.0000000000000000E+00 -2.2264471928788705E+00 - 1 173 1 0.0000000000000000E+00 1.2048002346872015E-01 0.0000000000000000E+00 4.8699958823309664E-01 - 1 174 1 0.0000000000000000E+00 1.3644849507280035E-01 0.0000000000000000E+00 2.1731321505294385E+00 - 1 175 8 0.0000000000000000E+00 -2.3579903431638635E-01 0.0000000000000000E+00 -2.2043088816884393E+00 - 1 176 1 0.0000000000000000E+00 8.0670467872029791E-02 0.0000000000000000E+00 2.1605471054989445E-02 - 1 177 1 0.0000000000000000E+00 1.1752124548335764E-01 0.0000000000000000E+00 1.0567572933455565E+00 - 1 178 8 0.0000000000000000E+00 -2.5888822766935493E-01 0.0000000000000000E+00 -3.1287093964661699E+00 - 1 179 1 0.0000000000000000E+00 1.2925466376075828E-01 0.0000000000000000E+00 1.0261859180260773E+00 - 1 180 1 0.0000000000000000E+00 1.2654987484161839E-01 0.0000000000000000E+00 1.3949417664457484E+00 - 1 181 8 0.0000000000000000E+00 -2.2305792933699489E-01 0.0000000000000000E+00 -2.3685568637566079E+00 - 1 182 1 0.0000000000000000E+00 1.1304693492031942E-01 0.0000000000000000E+00 1.3260777702304780E+00 - 1 183 1 0.0000000000000000E+00 1.0770319273394233E-01 0.0000000000000000E+00 8.4834971485169186E-01 - 1 184 8 0.0000000000000000E+00 -2.1017673830372843E-01 0.0000000000000000E+00 -1.8535734906407879E+00 - 1 185 1 0.0000000000000000E+00 1.2517733116590243E-01 0.0000000000000000E+00 1.2606853406407452E+00 - 1 186 1 0.0000000000000000E+00 1.0729242542391047E-01 0.0000000000000000E+00 2.5642013575655753E-01 - 1 187 8 0.0000000000000000E+00 -2.4269829703701765E-01 0.0000000000000000E+00 -2.7787436668893788E+00 - 1 188 1 0.0000000000000000E+00 1.0149522156078045E-01 0.0000000000000000E+00 8.7964564520553656E-01 - 1 189 1 0.0000000000000000E+00 1.1597989782684337E-01 0.0000000000000000E+00 6.5453688812362754E-01 - 1 190 8 0.0000000000000000E+00 -2.3569119983233042E-01 0.0000000000000000E+00 -2.5601733421319905E+00 - 1 191 1 0.0000000000000000E+00 1.2503935896984247E-01 0.0000000000000000E+00 1.6055132055618497E+00 - 1 192 1 0.0000000000000000E+00 1.2354150584159108E-01 0.0000000000000000E+00 7.6031133389155414E-01 diff --git a/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/nnforces.out b/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/nnforces.out deleted file mode 100644 index 1c11c16481..0000000000 --- a/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/nnforces.out +++ /dev/null @@ -1,209 +0,0 @@ -################################################################################ -# Atomic force comparison (ordered by atom index). -################################################################################ -# Col Name Description -################################################################################ -# 1 conf Configuration index (starting with 1). -# 2 index Atom index (starting with 1). -# 3 fxRef Reference force in x direction. -# 4 fyRef Reference force in y direction. -# 5 fzRef Reference force in z direction. -# 6 fx Force in x direction. -# 7 fy Force in y direction. -# 8 fz Force in z direction. -########################################################################################################################################################################### -# 1 2 3 4 5 6 7 8 -# conf index fxRef fyRef fzRef fx fy fz -########################################################################################################################################################################### - 1 1 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -6.8143641576833960E-02 1.5785749325139879E+00 6.4527144402993675E-01 - 1 2 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -7.0331104616991302E-01 -2.0069761595936155E+00 -1.2539887858340659E+00 - 1 3 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 9.8941775825809930E-01 -1.7147896607753057E+00 -3.9271208251647813E+00 - 1 4 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.2143715372853221E+00 7.9060508479696567E-01 -9.7151741241838219E-01 - 1 5 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.5848502063210963E+00 -2.2342466561854755E+00 4.9505756646111559E-01 - 1 6 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.6399205295247483E+00 1.7092292949374568E+00 -1.1145139750549591E+00 - 1 7 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 9.4312353115325165E-01 1.1934723173587229E+00 1.0266499715594504E+00 - 1 8 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -9.8519726711183986E-01 -2.7114836880870441E+00 7.9172352843343918E-01 - 1 9 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 4.5613557497830698E-01 -1.8178420080799025E+00 4.8653017898198625E-01 - 1 10 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.3169645037320432E+00 2.9620186146492808E+00 -3.0413313797536001E+00 - 1 11 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.4737804606221132E+00 -2.8526489853694406E+00 3.6219059577540298E+00 - 1 12 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.2137627455635456E+00 -1.0313638069326565E+00 6.3146564773024083E-01 - 1 13 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 4.1256503826314649E-02 -4.9205457432406124E-01 -2.3894786839343393E-01 - 1 14 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.7422690964322848E-01 -5.1361089675442770E-02 -4.9084847995844855E-01 - 1 15 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.7934045060712847E-01 1.0878304810562527E+00 4.1122335890385969E-01 - 1 16 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.3737180913463209E+00 -1.9410857456975597E+00 2.3421041460510721E+00 - 1 17 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.2041450556081301E+00 7.2564165562501470E-01 -1.5351163268027224E+00 - 1 18 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 8.9290908751363307E-01 6.0851081957405107E-01 -8.0444977076878244E-01 - 1 19 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.2389140661671989E+00 -2.0126597456068982E+00 2.3821247143415443E+00 - 1 20 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 4.6261147159671140E-01 8.3755553776125014E-01 -1.8969730368640285E+00 - 1 21 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.0674341330006920E+00 1.3504143437317140E+00 -9.7478695486775258E-01 - 1 22 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.1644593963265342E+00 -4.1534072455112275E-01 1.6254924838486691E+00 - 1 23 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.4999087561189277E+00 1.2711532326002410E+00 8.0609075362722449E-01 - 1 24 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -7.1982102237136372E-02 -1.2504703959817273E-01 -9.7040658179308248E-01 - 1 25 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 5.9869498434913682E-01 -6.1648799104936658E-01 -9.6965513229637601E-01 - 1 26 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 2.4512606240436510E+00 1.0432026396761955E+00 3.7916179164876440E-01 - 1 27 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.5058988791961054E+00 -7.3904063389260410E-01 -1.9028259645910437E+00 - 1 28 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.7454481603984437E+00 -2.0603795893070678E+00 9.5229083470630571E-01 - 1 29 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.6013792926870811E+00 -4.6295050857660630E-01 1.6350403873392516E+00 - 1 30 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.3761663617226649E+00 1.3985332315287529E+00 -1.0146189120287510E+00 - 1 31 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 4.2598008847167163E-01 1.5595844725115324E+00 2.2408809231411624E+00 - 1 32 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -3.3477367667523339E-01 -2.2685705339692128E+00 -1.8693217919175253E+00 - 1 33 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.5953603577331846E-01 -2.4670716451312749E-01 -2.7274979758972896E-02 - 1 34 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 2.8838265371278937E+00 -6.3173483520908649E+00 2.0999047794251755E+00 - 1 35 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -4.4703014657344459E-01 3.7463456623004729E+00 -3.5048128463806441E+00 - 1 36 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.0451413633510849E-01 4.2024893544628377E+00 1.1289323824914339E+00 - 1 37 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 3.5609687691558158E+00 3.6278427502582150E-01 -1.5056026220722656E+00 - 1 38 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -2.9204200576084594E-01 -8.8927816776181834E-01 5.3544186109323644E-01 - 1 39 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.6608952971895594E+00 -7.3181004486672929E-01 4.4208759779672607E-01 - 1 40 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 8.1165114011966222E-01 3.4584287360026726E+00 -4.0484694150796781E+00 - 1 41 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 2.5394208786901856E-01 -7.9208978114872286E-01 3.4079505092670392E-01 - 1 42 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -2.4864794924652722E-01 -1.5329320016225421E+00 1.7137160225001349E+00 - 1 43 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 6.9539099085907252E-01 -2.5167137280092089E-01 -2.0275095913343169E-01 - 1 44 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 2.2824765471685476E-01 5.0632243263798937E-01 -5.7365729695644252E-01 - 1 45 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 4.1797965488693073E-01 1.3339153375734966E-01 3.0802749906295696E-01 - 1 46 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.5670381270472216E+00 -1.4699229048717644E+00 -2.5042159221110740E+00 - 1 47 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -2.3113316494999525E+00 -1.0302277083048343E+00 2.0559414783174188E+00 - 1 48 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 2.1070384956161106E+00 3.1162525934100720E+00 1.0311500046450730E+00 - 1 49 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.8724790925489754E+00 1.3728568915263608E+00 -3.5996844039217385E-01 - 1 50 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 2.5848381842265333E-01 5.9698925325626839E-01 -5.0559300710663513E-01 - 1 51 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 9.9285639133835746E-01 -1.9791529723390189E+00 1.5176886119048159E+00 - 1 52 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.1714331259843027E+00 2.7190349854518692E-01 -9.7343884831759198E-01 - 1 53 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 3.0831345429313933E-01 -4.3117307302868052E-01 6.4242123323775768E-02 - 1 54 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -2.7982343361209222E-01 -1.0592929473215780E-01 6.5440723472129847E-01 - 1 55 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -2.7555958935810637E-01 -3.8693589479150816E+00 -5.8543573311611175E-01 - 1 56 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 4.4112415595605309E-01 1.7841557535234611E+00 -1.6099641326898317E+00 - 1 57 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.4832611526915976E-01 1.6368958566170635E+00 1.9069065755290362E+00 - 1 58 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 3.3349742915779186E+00 1.1685020081823321E+00 7.6191386430355978E-01 - 1 59 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.6013178218095310E+00 5.1807753036331650E-01 -5.1399486825524010E-01 - 1 60 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -9.7550874630610340E-01 -8.0471240959900370E-01 -4.0937425197377802E-01 - 1 61 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.7920960358681919E+00 -1.0644001092800981E+00 1.2407757230807677E+00 - 1 62 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 7.0507984479137764E-01 -1.9550771515821941E-01 -2.0603427636636781E-01 - 1 63 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -2.6458359790060957E+00 1.8089431615237579E+00 -7.0740903306727254E-01 - 1 64 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 2.9327668122275008E+00 -2.2449289271338397E+00 9.9209311297054492E-01 - 1 65 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -2.7866995864252253E+00 1.9801249635891900E+00 -4.9844646696538725E-01 - 1 66 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -4.0002965033085652E-01 -8.4685684934570793E-01 -4.3233686032706570E-01 - 1 67 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -3.2851107961630877E-01 -8.1509021584113758E-03 9.2924399950574832E-01 - 1 68 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.6789139041432577E+00 1.6252626183106694E-01 8.1980174599704345E-02 - 1 69 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -3.8032193939381415E-01 -3.8382451526757011E-01 -1.4145145881164505E+00 - 1 70 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 3.3315836160762498E+00 -5.4667387088381236E-01 2.1973583423820813E+00 - 1 71 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -4.8868027137957553E+00 1.4436246475502847E+00 -1.5367469441299042E+00 - 1 72 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 2.7092752719686014E-01 -1.1553484122004218E+00 1.0264169604404225E+00 - 1 73 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.4895366542991697E+00 -4.1252084538356071E+00 1.9970695119609707E+00 - 1 74 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -2.0759489842376810E+00 1.3674946542701283E+00 1.3590150929843337E+00 - 1 75 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.7464163836869016E+00 3.0462469896813520E+00 -1.6088390868907749E+00 - 1 76 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.1838935761033869E+00 -4.9078864865345739E-01 8.9444835321717420E-01 - 1 77 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.0894233181953823E+00 6.7650410265925010E-01 -4.7904343908660713E-01 - 1 78 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -5.4447873637607924E-01 -2.2838128528374155E-01 -2.9440152810310294E-01 - 1 79 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 2.8143078340356475E+00 2.4434379907059016E+00 -3.6642010989754294E+00 - 1 80 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.8028968352988748E+00 -3.1343572901895813E+00 -2.4989160032821889E-01 - 1 81 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -2.9752074659208883E+00 4.4102158665799518E-01 2.9749449529572538E+00 - 1 82 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 7.9566858994530287E-01 5.5548690162050829E-01 -1.0355921269161734E+00 - 1 83 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.8166882489719918E+00 4.7204014192165711E-01 8.4130271524241729E-01 - 1 84 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -6.9394875864212346E-01 1.7998613458203810E-01 4.3519775869307761E-02 - 1 85 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 5.7892833912334329E-01 -4.0980417371516975E-01 -1.0191069675357791E+00 - 1 86 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.4679496055935530E+00 3.0523009656104605E-01 -6.6123115100954832E-01 - 1 87 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.3353118484357434E+00 -3.5429952712261231E-01 -3.5246797582257412E-02 - 1 88 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.2736813710761603E+00 4.6852328132130344E-01 9.6436502138631433E-02 - 1 89 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -8.1965129500280454E-01 5.2229293452020176E-01 -4.5740132204366742E-02 - 1 90 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.8408012756520105E+00 2.5131857530948537E-01 4.8102566123429952E-01 - 1 91 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.1132961633049026E+00 -7.5216879154129557E-01 -1.8579976172342469E+00 - 1 92 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -4.6600280686060225E-01 4.5357576786698599E-02 5.9955399531704956E-01 - 1 93 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.5355797649710452E+00 -3.2710156401065060E-02 -4.2946772262098803E-01 - 1 94 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 8.8782554778316369E-01 7.1786832187552430E-01 4.5774987326408709E+00 - 1 95 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -9.4389052701231813E-01 2.7905100752862015E+00 -2.2976619152009357E+00 - 1 96 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 9.2254997872356514E-01 -8.2730714049505161E-01 -1.4612247618596887E+00 - 1 97 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.4899078412226905E+00 1.8609715995895895E+00 -1.8596879411452887E+00 - 1 98 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 9.2436171987508198E-01 -1.8518464788627576E+00 1.8760188694429460E+00 - 1 99 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 3.5458401652337329E-01 -2.2748678121660756E-02 1.2248397096682516E-01 - 1 100 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.3634410838754003E+00 -2.1746314837815128E-01 3.1271973180365413E+00 - 1 101 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -3.1531000826054090E+00 5.2731623775555203E-01 -2.0137223904875379E+00 - 1 102 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 2.8422080718566116E+00 -8.5998668109277909E-01 -3.0913828494648179E+00 - 1 103 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.5891608189652311E+00 -4.0997778226016829E-01 2.2227411177864269E+00 - 1 104 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.4105186804855455E-01 4.1531721900858398E-01 1.4166943449656611E-03 - 1 105 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -6.9885085128719793E-01 7.7590556621654116E-01 -4.4262215177753811E-01 - 1 106 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -2.6086829514646688E+00 2.9351724435371829E-01 2.3147530952691917E+00 - 1 107 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 3.7494623519310970E+00 6.5534693026180835E-01 -3.8889885517520071E+00 - 1 108 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -7.3505266100338451E-01 -3.8775065363596495E-01 1.5486175519398482E-01 - 1 109 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.4668022704108410E-01 -3.9932350942484363E-01 -3.3041312853857585E+00 - 1 110 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.7706498814205578E+00 1.2223444557766827E+00 2.5051963341971675E+00 - 1 111 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 2.1736203584132814E+00 2.9515640923522000E+00 1.8886041858161908E+00 - 1 112 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -8.2860097500098484E-01 2.5712768233847116E+00 -5.5570782026199739E-01 - 1 113 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.6429062488914272E+00 -7.5517837482505390E-01 4.9286474756291393E-01 - 1 114 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.1084991504406092E+00 -4.3577849266519344E+00 1.7061325012104658E-01 - 1 115 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.5630811220314245E+00 -1.5636509985354619E+00 -1.4111517334842139E+00 - 1 116 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.4356425730100901E+00 5.1155165658107005E-01 -2.0843099464051643E-01 - 1 117 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -8.7118155199277747E-01 1.4988856820903771E+00 5.3092558186462513E-01 - 1 118 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.2952523842453267E+00 -6.3008341811876611E-01 -1.8830977174865335E+00 - 1 119 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -3.0771045697068100E+00 3.7247549326249851E-01 9.0653241877828350E-01 - 1 120 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 3.7852878267166484E-01 2.3677006569287498E-01 1.2739317754522889E-01 - 1 121 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -3.4138710082421548E+00 -1.6927926435764082E+00 3.2794092393063057E-01 - 1 122 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 2.4634223833197466E+00 3.6812590690988500E+00 -2.4494237201085828E-01 - 1 123 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 7.1508573928487851E-01 1.4176666187221059E+00 1.3807423729167545E+00 - 1 124 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.9501508563305268E+00 -5.4911213091833411E-01 2.4872203279629610E-02 - 1 125 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -6.7418864520563737E-01 4.0867724361197805E-01 4.4640534446878150E-01 - 1 126 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -2.1332825733084149E+00 5.7756859572914054E-01 2.0814007678377300E-01 - 1 127 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -2.0627000459095719E-02 -1.7937567231554044E+00 1.9458868903471158E+00 - 1 128 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 3.0471761927235912E+00 1.3853217082137079E+00 5.4930514488930937E-01 - 1 129 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -2.0614967251876612E-01 2.4592022853208801E+00 -4.6503466275238220E-01 - 1 130 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -3.2735098974243475E+00 1.6332140686868686E+00 -1.1973714036261480E+00 - 1 131 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 3.3950899348238467E-01 4.1387651713494783E-01 2.1472037610839010E+00 - 1 132 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 4.5656251127258107E+00 -3.4404489243890306E+00 9.4259925560546398E-01 - 1 133 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -4.5518485380904128E-01 -2.0434992485286245E+00 2.2947334490008466E+00 - 1 134 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 2.6106159040334515E-01 1.2141819774278559E+00 -4.1168661295264180E+00 - 1 135 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -3.1063125371186882E+00 1.6970285150583302E+00 1.1252945833061343E+00 - 1 136 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -2.5513539743616418E+00 -1.3783736433000260E+00 -4.2325473345402731E-01 - 1 137 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 5.6098139346344877E-01 1.9679560679720071E-01 -9.8289748713696418E-02 - 1 138 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.1064984500037012E+00 8.1539582721542958E-01 9.4141093090770511E-01 - 1 139 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.7480924690409625E+00 1.8109343094826429E+00 -8.7540849800584908E-01 - 1 140 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.0392963913688829E+00 -9.2496436088401068E-01 4.0798512978836915E-01 - 1 141 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.7152475273104850E+00 -1.5682201207483006E+00 1.1499456666373440E+00 - 1 142 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.5534693437163123E+00 6.7784787159815174E-01 1.0456636372865242E+00 - 1 143 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -2.3250926378593006E+00 -1.8862275096145049E+00 -7.7742594262262388E-01 - 1 144 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.7966762821419116E+00 -1.4319267669753211E+00 -3.3313171173818099E+00 - 1 145 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -9.6586594654738422E-01 1.1531288609787871E+00 -1.7573574853113885E+00 - 1 146 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.3677309420516870E-01 -1.0734459742615046E+00 7.7260666028624658E-01 - 1 147 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 4.3919821419759136E-01 -6.6022302127941968E-01 2.6660987143726350E-01 - 1 148 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -2.4163528685166562E+00 -8.3353327889905349E-01 1.7164998129276265E+00 - 1 149 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.3437339029663600E+00 -2.9475043640466575E-01 -5.5561011840890118E-01 - 1 150 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 8.5061954264833450E-01 1.4085061648493757E+00 4.8361140129053498E-01 - 1 151 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 5.9153138651070547E-01 2.0549070940511127E+00 -2.0287170973421467E+00 - 1 152 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -2.0485508807523183E+00 2.1063460325304298E-01 1.3114116174125556E+00 - 1 153 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.9339104336919899E+00 -2.7341821451222792E+00 -6.6044887967846666E-01 - 1 154 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 9.1419841560624471E-01 2.4605178252670390E+00 5.7173473060257707E-01 - 1 155 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.0713388477476039E-01 -2.4631612010640640E+00 -3.1377067828259014E-01 - 1 156 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 2.0454628541274146E-02 -9.2126354371314390E-01 -1.1099465229307028E+00 - 1 157 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 4.4767970031967144E+00 -1.1530779685217685E+00 -2.8123837014154267E+00 - 1 158 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.7864645348149240E+00 -3.4568677307897016E+00 -8.6746394736668098E-01 - 1 159 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -3.9580536502120061E+00 7.2604344092967632E-01 3.5629748011024995E+00 - 1 160 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 2.3614574344634431E+00 2.0230613485836524E+00 9.4167107538929873E-01 - 1 161 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -9.5613657743893354E-02 -4.0385025248322809E-01 -8.4961719138915237E-01 - 1 162 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -3.3212804546559516E-01 -2.6222180737700689E+00 -1.6956274119526493E-01 - 1 163 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.9179481204091127E+00 -3.2465361048949908E+00 4.5588089306948696E+00 - 1 164 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.7619485595008008E-01 2.2537654347287437E+00 1.7645681977155887E+00 - 1 165 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.0785189536122103E-01 2.6595040114431105E+00 -6.7841487158666878E+00 - 1 166 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.5600122269498962E+00 1.3147217799771009E+00 -2.9604339666957546E+00 - 1 167 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 6.9677009955027458E-01 -4.6512821681499582E-02 -6.8037512548855303E-02 - 1 168 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.2430923723928249E+00 -9.3155717347014710E-01 7.3828530749731935E-01 - 1 169 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.8384677679788139E+00 5.3369146799583473E-03 3.0670862974127786E+00 - 1 170 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 3.3264636824876487E-02 9.8266489764289022E-01 1.6389873287598231E+00 - 1 171 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.0156562438668797E+00 -2.5233648423061958E+00 -3.3977841502847341E+00 - 1 172 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.7467131819514827E+00 -1.0363828308017469E+00 -2.9121422399228676E+00 - 1 173 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.6169038920941152E+00 -4.6080491422284875E-01 2.2406296595739588E+00 - 1 174 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 5.4822137921907474E-02 4.2949999572999618E+00 2.2703226992574042E+00 - 1 175 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 2.7377192598575544E+00 1.1603832061635648E+00 3.4280384743828978E+00 - 1 176 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.1443545467571366E-01 8.1458836192541528E-01 9.0414651624408635E-02 - 1 177 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.7347836930733818E+00 6.8298094065997439E-01 -3.3525915093681369E+00 - 1 178 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -6.9658029751326192E-02 -1.9714804784919382E+00 9.8294338844716023E-01 - 1 179 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 7.0459478788255570E-01 1.5327997129154438E+00 -5.5954911687017705E-01 - 1 180 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.2612703866946635E+00 1.2123736320320173E+00 1.2541777446735880E+00 - 1 181 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -2.4043179841744791E+00 -2.1379907925903217E+00 3.6677566360033803E-01 - 1 182 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 1.6317966927965675E+00 -2.4136991581602643E+00 -1.1036761798091999E+00 - 1 183 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -6.7431099974642894E-01 9.9100903302532706E-01 -9.3773354970502809E-01 - 1 184 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.9904794193817941E+00 -5.5209922235872835E+00 1.8712373772878181E+00 - 1 185 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 5.7393430581987053E+00 4.4873206343486665E+00 4.3165796228978465E-01 - 1 186 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.9750929165889102E+00 2.6912848135623122E+00 -1.3351274217471334E+00 - 1 187 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 8.0305283590585297E-01 -2.2575528828881294E-01 4.5873925210647561E+00 - 1 188 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -8.2921888609747074E-01 1.8598324317173669E+00 -6.7690913979802703E-01 - 1 189 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -2.2431288981580991E-01 -1.6329876449894880E+00 -2.7807063157683323E+00 - 1 190 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -1.3235987554297775E+00 -4.0521963453065881E+00 -1.6344235609844238E-01 - 1 191 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 -8.4267341095294657E-01 2.2599443231474030E+00 3.4294502791388934E+00 - 1 192 9.9999999000000003E+01 9.9999999000000003E+01 9.9999999000000003E+01 2.1396738967834836E+00 1.5965279328385076E+00 -5.1237550401323606E-01 diff --git a/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/nnp-predict.log b/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/nnp-predict.log deleted file mode 100644 index c8f96fc654..0000000000 --- a/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/nnp-predict.log +++ /dev/null @@ -1,1365 +0,0 @@ - -******************************************************************************* - -WELCOME TO n²p², A SOFTWARE PACKAGE FOR NEURAL NETWORK POTENTIALS! ------------------------------------------------------------------- - -n²p² version : v2.1.1-64-g2a23f3c ------------------------------------------------------------- -Git branch : 4G-HDNNP-prediction -Git revision : 2a23f3c1c22f39ccd382d9112ddc376edd242797 -Compile date/time : Aug 30 2021 20:10:57 ------------------------------------------------------------- - -Please cite the following papers when publishing results obtained with n²p²: -------------------------------------------------------------------------------- - * General citation for n²p² and the LAMMPS interface: - - Singraber, A.; Behler, J.; Dellago, C. - Library-Based LAMMPS Implementation of High-Dimensional - Neural Network Potentials. - J. Chem. Theory Comput. 2019 15 (3), 1827–1840. - https://doi.org/10.1021/acs.jctc.8b00770 -------------------------------------------------------------------------------- - * Additionally, if you use the NNP training features of n²p²: - - Singraber, A.; Morawietz, T.; Behler, J.; Dellago, C. - Parallel Multistream Training of High-Dimensional Neural - Network Potentials. - J. Chem. Theory Comput. 2019, 15 (5), 3075–3092. - https://doi.org/10.1021/acs.jctc.8b01092 -------------------------------------------------------------------------------- - * Additionally, if polynomial symmetry functions are used: - - Bircher, M. P.; Singraber, A.; Dellago, C. - Improved Description of Atomic Environments Using Low-Cost - Polynomial Functions with Compact Support. - arXiv:2010.14414 [cond-mat, physics:physics] 2020. - https://arxiv.org/abs/2010.14414 -******************************************************************************* - -*** SETUP: SETTINGS FILE ****************************************************** - -Settings file name: input.nn -Read 175 lines. -WARNING: Unknown keyword "bond_threshold" at line 34. -WARNING: Unknown keyword "calculate_forces" at line 173. -WARNING: Unknown keyword "energy_threshold" at line 33. -WARNING: Unknown keyword "fitting_unit" at line 138. -WARNING: Unknown keyword "kalman_lambda_charge" at line 146. -WARNING: Unknown keyword "kalman_nue_charge" at line 147. -WARNING: Unknown keyword "mix_all_points" at line 135. -WARNING: Unknown keyword "optmode_short_energy" at line 142. -WARNING: Unknown keyword "optmode_short_force" at line 143. -WARNING: Unknown keyword "points_in_memory" at line 134. -WARNING: Unknown keyword "random_number_type" at line 25. -WARNING: Unknown keyword "regularize_fit_param" at line 163. -WARNING: Unknown keyword "remove_atom_energies" at line 26. -WARNING: Unknown keyword "runner_mode" at line 20. -WARNING: Unknown keyword "use_electrostatics" at line 17. -WARNING: Unknown keyword "use_short_nn" at line 18. -WARNING: 16 problems detected (0 critical). -Found 100 lines with keywords. -This settings file defines a NNP with electrostatics and -non-local charge transfer (4G-HDNNP). -******************************************************************************* - -*** SETUP: NORMALIZATION ****************************************************** - -Data set normalization is not used. -******************************************************************************* - -*** SETUP: ELEMENT MAP ******************************************************** - -Number of element strings found: 2 -Element 0: H ( 1) -Element 1: O ( 8) -******************************************************************************* - -*** SETUP: ELEMENTS *********************************************************** - -Number of elements is consistent: 2 -Atomic energy offsets per element: -Element 0: -4.58907306E-01 -Element 1: -7.49451852E+01 -Energy offsets are automatically subtracted from reference energies. -******************************************************************************* - -*** SETUP: ELECTROSTATICS ***************************************************** - -Atomic hardness file name format: hardness.%03zu.data -Atomic hardness for element H from file hardness.001.data: 1.25140142E+01 -Atomic hardness for element O from file hardness.008.data: 9.01762097E+00 - -Gaussian width of charge distribution per element: -Element 0: 5.85815056E-01 -Element 1: 1.37949997E+00 - -Ewald precision: 1.00000000E-06 - -Screening function information: -Inner radius : 4.80000000E+00 -Outer radius : 8.00000000E+00 -Transition region functional form: -x := (r - inner) / (outer - inner) -fs(x) := 1 - f(x) -CoreFunction::Type::COS (0): -f(x) := 1/2 * (cos(pi*x) + 1) -******************************************************************************* - -*** SETUP: CUTOFF FUNCTIONS *************************************************** - -Parameter alpha for inner cutoff: 0.000000 -Inner cutoff = Symmetry function cutoff * alpha -Equal cutoff function type for all symmetry functions: -CutoffFunction::CT_TANHU (2) -f(r) = tanh^3(1 - r/rc) -******************************************************************************* - -*** SETUP: SYMMETRY FUNCTIONS ************************************************* - -Abbreviations: --------------- -ind .... Symmetry function index. -ec ..... Central atom element. -tp ..... Symmetry function type. -sbtp ... Symmetry function subtype (e.g. cutoff type). -e1 ..... Neighbor 1 element. -e2 ..... Neighbor 2 element. -eta .... Gaussian width eta. -rs/rl... Shift distance of Gaussian or left cutoff radius for polynomial. -angl.... Left cutoff angle for polynomial. -angr.... Right cutoff angle for polynomial. -la ..... Angle prefactor lambda. -zeta ... Angle term exponent zeta. -rc ..... Cutoff radius / right cutoff radius for polynomial. -a ...... Free parameter alpha (e.g. cutoff alpha). -ln ..... Line number in settings file. - -Short range atomic symmetry functions element H : -------------------------------------------------------------------------------------------------- - ind ec tp sbtp e1 e2 eta rs/rl rc angl angr la zeta a ln -------------------------------------------------------------------------------------------------- - 1 H 2 ct2 H 1.000E-03 0.000E+00 8.000E+00 0.00 59 - 2 H 2 ct2 O 1.000E-03 0.000E+00 8.000E+00 0.00 69 - 3 H 2 ct2 H 1.000E-02 0.000E+00 8.000E+00 0.00 60 - 4 H 2 ct2 O 1.000E-02 0.000E+00 8.000E+00 0.00 70 - 5 H 2 ct2 H 3.000E-02 0.000E+00 8.000E+00 0.00 61 - 6 H 2 ct2 O 3.000E-02 0.000E+00 8.000E+00 0.00 71 - 7 H 2 ct2 H 6.000E-02 0.000E+00 8.000E+00 0.00 62 - 8 H 2 ct2 O 6.000E-02 0.000E+00 8.000E+00 0.00 72 - 9 H 2 ct2 O 1.500E-01 9.000E-01 8.000E+00 0.00 73 - 10 H 2 ct2 H 1.500E-01 1.900E+00 8.000E+00 0.00 63 - 11 H 2 ct2 O 3.000E-01 9.000E-01 8.000E+00 0.00 74 - 12 H 2 ct2 H 3.000E-01 1.900E+00 8.000E+00 0.00 64 - 13 H 2 ct2 O 6.000E-01 9.000E-01 8.000E+00 0.00 75 - 14 H 2 ct2 H 6.000E-01 1.900E+00 8.000E+00 0.00 65 - 15 H 2 ct2 O 1.500E+00 9.000E-01 8.000E+00 0.00 76 - 16 H 2 ct2 H 1.500E+00 1.900E+00 8.000E+00 0.00 66 - 17 H 3 ct2 O O 1.000E-03 0.000E+00 8.000E+00 -1 4.0 0.00 123 - 18 H 3 ct2 O O 1.000E-03 0.000E+00 8.000E+00 1 4.0 0.00 122 - 19 H 3 ct2 H O 1.000E-02 0.000E+00 8.000E+00 -1 4.0 0.00 113 - 20 H 3 ct2 H O 1.000E-02 0.000E+00 8.000E+00 1 4.0 0.00 111 - 21 H 3 ct2 H O 3.000E-02 0.000E+00 8.000E+00 -1 1.0 0.00 108 - 22 H 3 ct2 O O 3.000E-02 0.000E+00 8.000E+00 -1 1.0 0.00 121 - 23 H 3 ct2 H O 3.000E-02 0.000E+00 8.000E+00 1 1.0 0.00 106 - 24 H 3 ct2 O O 3.000E-02 0.000E+00 8.000E+00 1 1.0 0.00 120 - 25 H 3 ct2 H O 7.000E-02 0.000E+00 8.000E+00 -1 1.0 0.00 103 - 26 H 3 ct2 H O 7.000E-02 0.000E+00 8.000E+00 1 1.0 0.00 101 - 27 H 3 ct2 H O 2.000E-01 0.000E+00 8.000E+00 1 1.0 0.00 98 -------------------------------------------------------------------------------------------------- -Short range atomic symmetry functions element O : -------------------------------------------------------------------------------------------------- - ind ec tp sbtp e1 e2 eta rs/rl rc angl angr la zeta a ln -------------------------------------------------------------------------------------------------- - 1 O 2 ct2 H 1.000E-03 0.000E+00 8.000E+00 0.00 78 - 2 O 2 ct2 O 1.000E-03 0.000E+00 8.000E+00 0.00 88 - 3 O 2 ct2 H 1.000E-02 0.000E+00 8.000E+00 0.00 79 - 4 O 2 ct2 O 1.000E-02 0.000E+00 8.000E+00 0.00 89 - 5 O 2 ct2 H 3.000E-02 0.000E+00 8.000E+00 0.00 80 - 6 O 2 ct2 O 3.000E-02 0.000E+00 8.000E+00 0.00 90 - 7 O 2 ct2 H 6.000E-02 0.000E+00 8.000E+00 0.00 81 - 8 O 2 ct2 O 6.000E-02 0.000E+00 8.000E+00 0.00 91 - 9 O 2 ct2 H 1.500E-01 9.000E-01 8.000E+00 0.00 82 - 10 O 2 ct2 O 1.500E-01 4.000E+00 8.000E+00 0.00 92 - 11 O 2 ct2 H 3.000E-01 9.000E-01 8.000E+00 0.00 83 - 12 O 2 ct2 O 3.000E-01 4.000E+00 8.000E+00 0.00 93 - 13 O 2 ct2 H 6.000E-01 9.000E-01 8.000E+00 0.00 84 - 14 O 2 ct2 O 6.000E-01 4.000E+00 8.000E+00 0.00 94 - 15 O 2 ct2 H 1.500E+00 9.000E-01 8.000E+00 0.00 85 - 16 O 2 ct2 O 1.500E+00 4.000E+00 8.000E+00 0.00 95 - 17 O 3 ct2 H O 1.000E-03 0.000E+00 8.000E+00 -1 4.0 0.00 118 - 18 O 3 ct2 H O 1.000E-03 0.000E+00 8.000E+00 1 4.0 0.00 117 - 19 O 3 ct2 H H 1.000E-02 0.000E+00 8.000E+00 -1 4.0 0.00 112 - 20 O 3 ct2 H H 1.000E-02 0.000E+00 8.000E+00 1 4.0 0.00 110 - 21 O 3 ct2 H H 3.000E-02 0.000E+00 8.000E+00 -1 1.0 0.00 107 - 22 O 3 ct2 H O 3.000E-02 0.000E+00 8.000E+00 -1 1.0 0.00 116 - 23 O 3 ct2 H H 3.000E-02 0.000E+00 8.000E+00 1 1.0 0.00 105 - 24 O 3 ct2 H O 3.000E-02 0.000E+00 8.000E+00 1 1.0 0.00 115 - 25 O 3 ct2 H H 7.000E-02 0.000E+00 8.000E+00 -1 1.0 0.00 102 - 26 O 3 ct2 H H 7.000E-02 0.000E+00 8.000E+00 1 1.0 0.00 100 -------------------------------------------------------------------------------------------------- -Minimum cutoff radius for element H: 8.000000 -Minimum cutoff radius for element O: 8.000000 -Maximum cutoff radius (global) : 8.000000 -******************************************************************************* - -*** SETUP: SYMMETRY FUNCTION MEMORY ******************************************* - -Symmetry function derivatives memory table for element H : -------------------------------------------------------------------------------- -Relevant symmetry functions for neighbors with element: -- H: 15 of 27 ( 55.6 ) -- O: 19 of 27 ( 70.4 ) -------------------------------------------------------------------------------- -Symmetry function derivatives memory table for element O : -------------------------------------------------------------------------------- -Relevant symmetry functions for neighbors with element: -- H: 18 of 26 ( 69.2 ) -- O: 12 of 26 ( 46.2 ) -------------------------------------------------------------------------------- -******************************************************************************* - -*** SETUP: SYMMETRY FUNCTION CACHE ******************************************** - -Element H: in total 4 caches, used 17.00 times on average. -Element O: in total 4 caches, used 15.00 times on average. -******************************************************************************* - -*** SETUP: SYMMETRY FUNCTION GROUPS ******************************************* - -Abbreviations: --------------- -ind .... Symmetry function index. -ec ..... Central atom element. -tp ..... Symmetry function type. -sbtp ... Symmetry function subtype (e.g. cutoff type). -e1 ..... Neighbor 1 element. -e2 ..... Neighbor 2 element. -eta .... Gaussian width eta. -rs/rl... Shift distance of Gaussian or left cutoff radius for polynomial. -angl.... Left cutoff angle for polynomial. -angr.... Right cutoff angle for polynomial. -la ..... Angle prefactor lambda. -zeta ... Angle term exponent zeta. -rc ..... Cutoff radius / right cutoff radius for polynomial. -a ...... Free parameter alpha (e.g. cutoff alpha). -ln ..... Line number in settings file. -mi ..... Member index. -sfi .... Symmetry function index. -e ...... Recalculate exponential term. - -Short range atomic symmetry function groups element H : ----------------------------------------------------------------------------------------------------------- - ind ec tp sbtp e1 e2 eta rs/rl rc angl angr la zeta a ln mi sfi e ----------------------------------------------------------------------------------------------------------- - 1 H 2 ct2 H * * 8.000E+00 0.00 * * * - - - - - - 1.000E-03 0.000E+00 - - 59 1 1 - - - - - - 1.000E-02 0.000E+00 - - 60 2 3 - - - - - - 3.000E-02 0.000E+00 - - 61 3 5 - - - - - - 6.000E-02 0.000E+00 - - 62 4 7 - - - - - - 1.500E-01 1.900E+00 - - 63 5 10 - - - - - - 3.000E-01 1.900E+00 - - 64 6 12 - - - - - - 6.000E-01 1.900E+00 - - 65 7 14 - - - - - - 1.500E+00 1.900E+00 - - 66 8 16 - 2 H 2 ct2 O * * 8.000E+00 0.00 * * * - - - - - - 1.000E-03 0.000E+00 - - 69 1 2 - - - - - - 1.000E-02 0.000E+00 - - 70 2 4 - - - - - - 3.000E-02 0.000E+00 - - 71 3 6 - - - - - - 6.000E-02 0.000E+00 - - 72 4 8 - - - - - - 1.500E-01 9.000E-01 - - 73 5 9 - - - - - - 3.000E-01 9.000E-01 - - 74 6 11 - - - - - - 6.000E-01 9.000E-01 - - 75 7 13 - - - - - - 1.500E+00 9.000E-01 - - 76 8 15 - 3 H 3 ct2 H O * * 8.000E+00 * * 0.00 * * * * - - - - - - - 1.000E-02 0.000E+00 - -1 4.0 - 113 1 19 1 - - - - - - - 1.000E-02 0.000E+00 - 1 4.0 - 111 2 20 0 - - - - - - - 3.000E-02 0.000E+00 - -1 1.0 - 108 3 21 1 - - - - - - - 3.000E-02 0.000E+00 - 1 1.0 - 106 4 23 0 - - - - - - - 7.000E-02 0.000E+00 - -1 1.0 - 103 5 25 1 - - - - - - - 7.000E-02 0.000E+00 - 1 1.0 - 101 6 26 0 - - - - - - - 2.000E-01 0.000E+00 - 1 1.0 - 98 7 27 1 - 4 H 3 ct2 O O * * 8.000E+00 * * 0.00 * * * * - - - - - - - 1.000E-03 0.000E+00 - -1 4.0 - 123 1 17 1 - - - - - - - 1.000E-03 0.000E+00 - 1 4.0 - 122 2 18 0 - - - - - - - 3.000E-02 0.000E+00 - -1 1.0 - 121 3 22 1 - - - - - - - 3.000E-02 0.000E+00 - 1 1.0 - 120 4 24 0 ----------------------------------------------------------------------------------------------------------- -Short range atomic symmetry function groups element O : ----------------------------------------------------------------------------------------------------------- - ind ec tp sbtp e1 e2 eta rs/rl rc angl angr la zeta a ln mi sfi e ----------------------------------------------------------------------------------------------------------- - 1 O 2 ct2 H * * 8.000E+00 0.00 * * * - - - - - - 1.000E-03 0.000E+00 - - 78 1 1 - - - - - - 1.000E-02 0.000E+00 - - 79 2 3 - - - - - - 3.000E-02 0.000E+00 - - 80 3 5 - - - - - - 6.000E-02 0.000E+00 - - 81 4 7 - - - - - - 1.500E-01 9.000E-01 - - 82 5 9 - - - - - - 3.000E-01 9.000E-01 - - 83 6 11 - - - - - - 6.000E-01 9.000E-01 - - 84 7 13 - - - - - - 1.500E+00 9.000E-01 - - 85 8 15 - 2 O 2 ct2 O * * 8.000E+00 0.00 * * * - - - - - - 1.000E-03 0.000E+00 - - 88 1 2 - - - - - - 1.000E-02 0.000E+00 - - 89 2 4 - - - - - - 3.000E-02 0.000E+00 - - 90 3 6 - - - - - - 6.000E-02 0.000E+00 - - 91 4 8 - - - - - - 1.500E-01 4.000E+00 - - 92 5 10 - - - - - - 3.000E-01 4.000E+00 - - 93 6 12 - - - - - - 6.000E-01 4.000E+00 - - 94 7 14 - - - - - - 1.500E+00 4.000E+00 - - 95 8 16 - 3 O 3 ct2 H H * * 8.000E+00 * * 0.00 * * * * - - - - - - - 1.000E-02 0.000E+00 - -1 4.0 - 112 1 19 1 - - - - - - - 1.000E-02 0.000E+00 - 1 4.0 - 110 2 20 0 - - - - - - - 3.000E-02 0.000E+00 - -1 1.0 - 107 3 21 1 - - - - - - - 3.000E-02 0.000E+00 - 1 1.0 - 105 4 23 0 - - - - - - - 7.000E-02 0.000E+00 - -1 1.0 - 102 5 25 1 - - - - - - - 7.000E-02 0.000E+00 - 1 1.0 - 100 6 26 0 - 4 O 3 ct2 H O * * 8.000E+00 * * 0.00 * * * * - - - - - - - 1.000E-03 0.000E+00 - -1 4.0 - 118 1 17 1 - - - - - - - 1.000E-03 0.000E+00 - 1 4.0 - 117 2 18 0 - - - - - - - 3.000E-02 0.000E+00 - -1 1.0 - 116 3 22 1 - - - - - - - 3.000E-02 0.000E+00 - 1 1.0 - 115 4 24 0 ----------------------------------------------------------------------------------------------------------- -******************************************************************************* - -*** SETUP: NEURAL NETWORKS **************************************************** - -Normalize neurons (all elements): 0 -------------------------------------------------------------------------------- -Atomic electronegativity NN for element H : -Number of weights : 645 -Number of biases : 31 -Number of connections: 676 -Architecture 27 15 15 1 -------------------------------------------------------------------------------- - 1 G t t l - 2 G t t - 3 G t t - 4 G t t - 5 G t t - 6 G t t - 7 G t t - 8 G t t - 9 G t t - 10 G t t - 11 G t t - 12 G t t - 13 G t t - 14 G t t - 15 G t t - 16 G - 17 G - 18 G - 19 G - 20 G - 21 G - 22 G - 23 G - 24 G - 25 G - 26 G - 27 G -------------------------------------------------------------------------------- -Atomic electronegativity NN for element O : -Number of weights : 630 -Number of biases : 31 -Number of connections: 661 -Architecture 26 15 15 1 -------------------------------------------------------------------------------- - 1 G t t l - 2 G t t - 3 G t t - 4 G t t - 5 G t t - 6 G t t - 7 G t t - 8 G t t - 9 G t t - 10 G t t - 11 G t t - 12 G t t - 13 G t t - 14 G t t - 15 G t t - 16 G - 17 G - 18 G - 19 G - 20 G - 21 G - 22 G - 23 G - 24 G - 25 G - 26 G -------------------------------------------------------------------------------- -Atomic short range NN for element H : -Number of weights : 660 -Number of biases : 31 -Number of connections: 691 -Architecture 28 15 15 1 -------------------------------------------------------------------------------- - 1 G t t l - 2 G t t - 3 G t t - 4 G t t - 5 G t t - 6 G t t - 7 G t t - 8 G t t - 9 G t t - 10 G t t - 11 G t t - 12 G t t - 13 G t t - 14 G t t - 15 G t t - 16 G - 17 G - 18 G - 19 G - 20 G - 21 G - 22 G - 23 G - 24 G - 25 G - 26 G - 27 G - 28 G -------------------------------------------------------------------------------- -Atomic short range NN for element O : -Number of weights : 645 -Number of biases : 31 -Number of connections: 676 -Architecture 27 15 15 1 -------------------------------------------------------------------------------- - 1 G t t l - 2 G t t - 3 G t t - 4 G t t - 5 G t t - 6 G t t - 7 G t t - 8 G t t - 9 G t t - 10 G t t - 11 G t t - 12 G t t - 13 G t t - 14 G t t - 15 G t t - 16 G - 17 G - 18 G - 19 G - 20 G - 21 G - 22 G - 23 G - 24 G - 25 G - 26 G - 27 G -------------------------------------------------------------------------------- -******************************************************************************* - -*** SETUP: SYMMETRY FUNCTION SCALING ****************************************** - -Equal scaling type for all symmetry functions: -Scaling type::ST_SCALECENTER (3) -Gs = Smin + (Smax - Smin) * (G - Gmean) / (Gmax - Gmin) -WARNING: Keyword "scale_min_short" not found. - Default value for Smin = 0.0. -WARNING: Keyword "scale_max_short" not found. - Default value for Smax = 1.0. -Smin = 0.000000 -Smax = 1.000000 -Symmetry function scaling statistics from file: scaling.data -------------------------------------------------------------------------------- - -Abbreviations: --------------- -ind ..... Symmetry function index. -min ..... Minimum symmetry function value. -max ..... Maximum symmetry function value. -mean .... Mean symmetry function value. -sigma ... Standard deviation of symmetry function values. -sf ...... Scaling factor for derivatives. -Smin .... Desired minimum scaled symmetry function value. -Smax .... Desired maximum scaled symmetry function value. -t ....... Scaling type. - -Scaling data for symmetry functions element H : -------------------------------------------------------------------------------- - ind min max mean sigma sf Smin Smax t -------------------------------------------------------------------------------- - 1 3.33E-01 8.02E-01 5.29E-01 0.00E+00 2.13E+00 0.00 1.00 3 - 2 3.02E-01 5.60E-01 4.45E-01 0.00E+00 3.89E+00 0.00 1.00 3 - 3 2.79E-01 6.89E-01 4.47E-01 0.00E+00 2.44E+00 0.00 1.00 3 - 4 2.82E-01 5.01E-01 4.06E-01 0.00E+00 4.57E+00 0.00 1.00 3 - 5 1.85E-01 5.01E-01 3.16E-01 0.00E+00 3.16E+00 0.00 1.00 3 - 6 2.47E-01 4.12E-01 3.40E-01 0.00E+00 6.06E+00 0.00 1.00 3 - 7 1.08E-01 3.22E-01 1.97E-01 0.00E+00 4.69E+00 0.00 1.00 3 - 8 2.07E-01 3.33E-01 2.75E-01 0.00E+00 7.91E+00 0.00 1.00 3 - 9 1.92E-01 3.37E-01 2.69E-01 0.00E+00 6.89E+00 0.00 1.00 3 - 10 1.38E-01 4.39E-01 2.58E-01 0.00E+00 3.32E+00 0.00 1.00 3 - 11 1.23E-01 2.64E-01 2.11E-01 0.00E+00 7.08E+00 0.00 1.00 3 - 12 7.90E-02 3.24E-01 1.65E-01 0.00E+00 4.08E+00 0.00 1.00 3 - 13 6.03E-02 2.24E-01 1.49E-01 0.00E+00 6.11E+00 0.00 1.00 3 - 14 2.79E-02 2.04E-01 9.19E-02 0.00E+00 5.67E+00 0.00 1.00 3 - 15 8.30E-03 1.47E-01 6.13E-02 0.00E+00 7.20E+00 0.00 1.00 3 - 16 2.35E-03 1.05E-01 2.86E-02 0.00E+00 9.72E+00 0.00 1.00 3 - 17 3.01E-06 5.58E-03 1.55E-03 0.00E+00 1.79E+02 0.00 1.00 3 - 18 1.99E-05 5.24E-04 2.16E-04 0.00E+00 1.98E+03 0.00 1.00 3 - 19 1.49E-05 3.70E-03 6.87E-04 0.00E+00 2.71E+02 0.00 1.00 3 - 20 1.42E-02 3.38E-02 2.22E-02 0.00E+00 5.10E+01 0.00 1.00 3 - 21 9.23E-04 6.11E-03 2.65E-03 0.00E+00 1.93E+02 0.00 1.00 3 - 22 7.17E-06 2.12E-03 5.29E-04 0.00E+00 4.73E+02 0.00 1.00 3 - 23 1.19E-02 2.92E-02 1.88E-02 0.00E+00 5.78E+01 0.00 1.00 3 - 24 7.56E-06 3.78E-04 1.04E-04 0.00E+00 2.70E+03 0.00 1.00 3 - 25 3.24E-04 2.42E-03 1.01E-03 0.00E+00 4.78E+02 0.00 1.00 3 - 26 4.38E-03 1.39E-02 8.12E-03 0.00E+00 1.05E+02 0.00 1.00 3 - 27 2.47E-04 2.44E-03 8.54E-04 0.00E+00 4.55E+02 0.00 1.00 3 -------------------------------------------------------------------------------- -Scaling data for symmetry functions element O : -------------------------------------------------------------------------------- - ind min max mean sigma sf Smin Smax t -------------------------------------------------------------------------------- - 1 6.94E-01 1.10E+00 8.90E-01 0.00E+00 2.48E+00 0.00 1.00 3 - 2 5.45E-02 2.05E-01 1.28E-01 0.00E+00 6.66E+00 0.00 1.00 3 - 3 6.41E-01 9.93E-01 8.12E-01 0.00E+00 2.84E+00 0.00 1.00 3 - 4 3.89E-02 1.58E-01 9.77E-02 0.00E+00 8.37E+00 0.00 1.00 3 - 5 5.52E-01 8.21E-01 6.81E-01 0.00E+00 3.72E+00 0.00 1.00 3 - 6 1.85E-02 9.30E-02 5.38E-02 0.00E+00 1.34E+01 0.00 1.00 3 - 7 4.57E-01 6.67E-01 5.50E-01 0.00E+00 4.76E+00 0.00 1.00 3 - 8 6.11E-03 4.23E-02 2.24E-02 0.00E+00 2.77E+01 0.00 1.00 3 - 9 4.37E-01 6.65E-01 5.38E-01 0.00E+00 4.38E+00 0.00 1.00 3 - 10 2.91E-02 1.67E-01 9.41E-02 0.00E+00 7.25E+00 0.00 1.00 3 - 11 3.21E-01 5.14E-01 4.22E-01 0.00E+00 5.18E+00 0.00 1.00 3 - 12 1.54E-02 1.37E-01 6.98E-02 0.00E+00 8.21E+00 0.00 1.00 3 - 13 1.97E-01 4.09E-01 2.98E-01 0.00E+00 4.72E+00 0.00 1.00 3 - 14 4.54E-03 1.00E-01 4.13E-02 0.00E+00 1.04E+01 0.00 1.00 3 - 15 5.00E-02 2.46E-01 1.23E-01 0.00E+00 5.09E+00 0.00 1.00 3 - 16 1.29E-04 4.20E-02 1.14E-02 0.00E+00 2.39E+01 0.00 1.00 3 - 17 9.81E-06 4.48E-04 1.70E-04 0.00E+00 2.28E+03 0.00 1.00 3 - 18 1.93E-03 1.78E-02 8.60E-03 0.00E+00 6.32E+01 0.00 1.00 3 - 19 2.33E-03 1.04E-02 5.88E-03 0.00E+00 1.23E+02 0.00 1.00 3 - 20 9.56E-04 1.06E-02 3.17E-03 0.00E+00 1.04E+02 0.00 1.00 3 - 21 7.04E-03 2.24E-02 1.29E-02 0.00E+00 6.51E+01 0.00 1.00 3 - 22 1.89E-05 4.71E-04 1.54E-04 0.00E+00 2.21E+03 0.00 1.00 3 - 23 4.52E-03 1.56E-02 8.55E-03 0.00E+00 9.02E+01 0.00 1.00 3 - 24 3.79E-04 5.67E-03 2.38E-03 0.00E+00 1.89E+02 0.00 1.00 3 - 25 2.69E-03 9.40E-03 5.67E-03 0.00E+00 1.49E+02 0.00 1.00 3 - 26 1.50E-03 6.70E-03 3.47E-03 0.00E+00 1.93E+02 0.00 1.00 3 -------------------------------------------------------------------------------- -******************************************************************************* - -*** SETUP: NEURAL NETWORK WEIGHTS ********************************************* - -Electronegativity weight file name format: weightse.%03zu.data -Setting weights for element H from file: weightse.001.data -Setting weights for element O from file: weightse.008.data -Short range weight file name format: weights.%03zu.data -Setting weights for element H from file: weights.001.data -Setting weights for element O from file: weights.008.data -******************************************************************************* - -*** SETUP: SYMMETRY FUNCTION STATISTICS *************************************** - -Equal symmetry function statistics for all elements. -Collect min/max/mean/sigma : 0 -Collect extrapolation warnings : 0 -Write extrapolation warnings immediately to stderr: 1 -Halt on any extrapolation warning : 0 -******************************************************************************* - -*** PREDICTION **************************************************************** - -Reading structure file... -Structure contains 192 atoms (2 elements). -Calculating NNP prediction... -Atom 0 ( O) chi: 8.89874616E-01 -Atom 1 ( H) chi: -2.16135136E+00 -Atom 2 ( H) chi: -2.39200122E+00 -Atom 3 ( O) chi: 9.77842224E-01 -Atom 4 ( H) chi: -2.57515151E+00 -Atom 5 ( H) chi: -2.93838057E+00 -Atom 6 ( O) chi: 1.34238864E+00 -Atom 7 ( H) chi: -2.50218539E+00 -Atom 8 ( H) chi: -2.28033426E+00 -Atom 9 ( O) chi: 1.94292728E+00 -Atom 10 ( H) chi: -2.07380542E+00 -Atom 11 ( H) chi: -2.74507848E+00 -Atom 12 ( O) chi: 1.59770603E+00 -Atom 13 ( H) chi: -2.35315072E+00 -Atom 14 ( H) chi: -2.31521827E+00 -Atom 15 ( O) chi: 1.47575658E+00 -Atom 16 ( H) chi: -2.38814483E+00 -Atom 17 ( H) chi: -2.47249427E+00 -Atom 18 ( O) chi: 1.57990788E+00 -Atom 19 ( H) chi: -2.62886984E+00 -Atom 20 ( H) chi: -2.65526329E+00 -Atom 21 ( O) chi: 1.25283565E+00 -Atom 22 ( H) chi: -2.42857192E+00 -Atom 23 ( H) chi: -2.66000871E+00 -Atom 24 ( O) chi: 1.16696579E+00 -Atom 25 ( H) chi: -2.74039512E+00 -Atom 26 ( H) chi: -2.54738550E+00 -Atom 27 ( O) chi: 1.43945267E+00 -Atom 28 ( H) chi: -2.08236057E+00 -Atom 29 ( H) chi: -2.89468137E+00 -Atom 30 ( O) chi: 1.62104387E+00 -Atom 31 ( H) chi: -2.58783719E+00 -Atom 32 ( H) chi: -2.52937585E+00 -Atom 33 ( O) chi: 1.37813826E+00 -Atom 34 ( H) chi: -2.35599702E+00 -Atom 35 ( H) chi: -2.32227943E+00 -Atom 36 ( O) chi: 1.42557886E+00 -Atom 37 ( H) chi: -2.85159852E+00 -Atom 38 ( H) chi: -2.63286009E+00 -Atom 39 ( O) chi: 1.86123949E+00 -Atom 40 ( H) chi: -2.31877731E+00 -Atom 41 ( H) chi: -1.98481050E+00 -Atom 42 ( O) chi: 1.47912832E+00 -Atom 43 ( H) chi: -2.65202374E+00 -Atom 44 ( H) chi: -2.58345695E+00 -Atom 45 ( O) chi: 1.08596209E+00 -Atom 46 ( H) chi: -2.34209111E+00 -Atom 47 ( H) chi: -2.72846556E+00 -Atom 48 ( O) chi: 1.39325318E+00 -Atom 49 ( H) chi: -2.31525811E+00 -Atom 50 ( H) chi: -2.63522203E+00 -Atom 51 ( O) chi: 1.76343253E+00 -Atom 52 ( H) chi: -2.59397788E+00 -Atom 53 ( H) chi: -2.28283902E+00 -Atom 54 ( O) chi: 1.60741026E+00 -Atom 55 ( H) chi: -2.29937908E+00 -Atom 56 ( H) chi: -2.44927793E+00 -Atom 57 ( O) chi: 1.69223344E+00 -Atom 58 ( H) chi: -2.59294914E+00 -Atom 59 ( H) chi: -2.67015391E+00 -Atom 60 ( O) chi: 1.71266655E+00 -Atom 61 ( H) chi: -2.53513190E+00 -Atom 62 ( H) chi: -2.16631182E+00 -Atom 63 ( O) chi: 1.22303915E+00 -Atom 64 ( H) chi: -2.61517789E+00 -Atom 65 ( H) chi: -2.56541664E+00 -Atom 66 ( O) chi: 1.20883146E+00 -Atom 67 ( H) chi: -2.75501607E+00 -Atom 68 ( H) chi: -2.15667873E+00 -Atom 69 ( O) chi: 1.42793795E+00 -Atom 70 ( H) chi: -2.21751575E+00 -Atom 71 ( H) chi: -2.91670669E+00 -Atom 72 ( O) chi: 1.28727893E+00 -Atom 73 ( H) chi: -2.36097762E+00 -Atom 74 ( H) chi: -2.68205158E+00 -Atom 75 ( O) chi: 1.43861167E+00 -Atom 76 ( H) chi: -2.49302426E+00 -Atom 77 ( H) chi: -2.39620743E+00 -Atom 78 ( O) chi: 1.12937219E+00 -Atom 79 ( H) chi: -2.29738033E+00 -Atom 80 ( H) chi: -2.50375957E+00 -Atom 81 ( O) chi: 1.48527913E+00 -Atom 82 ( H) chi: -2.67790848E+00 -Atom 83 ( H) chi: -2.53868605E+00 -Atom 84 ( O) chi: 1.33453386E+00 -Atom 85 ( H) chi: -2.12561106E+00 -Atom 86 ( H) chi: -2.31251717E+00 -Atom 87 ( O) chi: 1.28894398E+00 -Atom 88 ( H) chi: -2.54353988E+00 -Atom 89 ( H) chi: -2.52503273E+00 -Atom 90 ( O) chi: 1.26297334E+00 -Atom 91 ( H) chi: -2.46194285E+00 -Atom 92 ( H) chi: -2.34834323E+00 -Atom 93 ( O) chi: 1.39800174E+00 -Atom 94 ( H) chi: -2.46172145E+00 -Atom 95 ( H) chi: -2.57431238E+00 -Atom 96 ( O) chi: 1.42565175E+00 -Atom 97 ( H) chi: -2.73360286E+00 -Atom 98 ( H) chi: -2.12287960E+00 -Atom 99 ( O) chi: 1.20288917E+00 -Atom 100 ( H) chi: -2.53338720E+00 -Atom 101 ( H) chi: -2.50512654E+00 -Atom 102 ( O) chi: 1.16136199E+00 -Atom 103 ( H) chi: -2.93940791E+00 -Atom 104 ( H) chi: -2.31766185E+00 -Atom 105 ( O) chi: 1.61921060E+00 -Atom 106 ( H) chi: -2.44515107E+00 -Atom 107 ( H) chi: -2.41048587E+00 -Atom 108 ( O) chi: 1.00028073E+00 -Atom 109 ( H) chi: -2.80763447E+00 -Atom 110 ( H) chi: -2.64192322E+00 -Atom 111 ( O) chi: 1.15516899E+00 -Atom 112 ( H) chi: -2.52418467E+00 -Atom 113 ( H) chi: -2.25960484E+00 -Atom 114 ( O) chi: 1.54336738E+00 -Atom 115 ( H) chi: -2.60250433E+00 -Atom 116 ( H) chi: -2.57257518E+00 -Atom 117 ( O) chi: 1.64911865E+00 -Atom 118 ( H) chi: -2.20883618E+00 -Atom 119 ( H) chi: -2.52671176E+00 -Atom 120 ( O) chi: 1.37212230E+00 -Atom 121 ( H) chi: -2.58696685E+00 -Atom 122 ( H) chi: -2.61399950E+00 -Atom 123 ( O) chi: 1.74997796E+00 -Atom 124 ( H) chi: -2.72614275E+00 -Atom 125 ( H) chi: -2.48079708E+00 -Atom 126 ( O) chi: 1.12812261E+00 -Atom 127 ( H) chi: -2.38855900E+00 -Atom 128 ( H) chi: -2.81949362E+00 -Atom 129 ( O) chi: 1.04775361E+00 -Atom 130 ( H) chi: -2.20247360E+00 -Atom 131 ( H) chi: -2.42180793E+00 -Atom 132 ( O) chi: 1.82691906E+00 -Atom 133 ( H) chi: -2.22104999E+00 -Atom 134 ( H) chi: -2.50867055E+00 -Atom 135 ( O) chi: 1.18907307E+00 -Atom 136 ( H) chi: -2.88053603E+00 -Atom 137 ( H) chi: -2.64353774E+00 -Atom 138 ( O) chi: 1.76276484E+00 -Atom 139 ( H) chi: -2.66339060E+00 -Atom 140 ( H) chi: -2.57897361E+00 -Atom 141 ( O) chi: 1.30311715E+00 -Atom 142 ( H) chi: -2.23344493E+00 -Atom 143 ( H) chi: -2.41418553E+00 -Atom 144 ( O) chi: 1.34707355E+00 -Atom 145 ( H) chi: -2.65919953E+00 -Atom 146 ( H) chi: -2.52758205E+00 -Atom 147 ( O) chi: 1.24167932E+00 -Atom 148 ( H) chi: -2.85395605E+00 -Atom 149 ( H) chi: -2.64808775E+00 -Atom 150 ( O) chi: 1.36183769E+00 -Atom 151 ( H) chi: -2.48649206E+00 -Atom 152 ( H) chi: -2.44232134E+00 -Atom 153 ( O) chi: 1.42563105E+00 -Atom 154 ( H) chi: -2.48905534E+00 -Atom 155 ( H) chi: -2.45189714E+00 -Atom 156 ( O) chi: 1.20867675E+00 -Atom 157 ( H) chi: -2.44246573E+00 -Atom 158 ( H) chi: -2.60263682E+00 -Atom 159 ( O) chi: 1.61124589E+00 -Atom 160 ( H) chi: -2.16436952E+00 -Atom 161 ( H) chi: -2.38227002E+00 -Atom 162 ( O) chi: 1.56887834E+00 -Atom 163 ( H) chi: -2.46014967E+00 -Atom 164 ( H) chi: -2.31262696E+00 -Atom 165 ( O) chi: 9.68249337E-01 -Atom 166 ( H) chi: -2.27290938E+00 -Atom 167 ( H) chi: -2.28912353E+00 -Atom 168 ( O) chi: 1.06690728E+00 -Atom 169 ( H) chi: -2.63763123E+00 -Atom 170 ( H) chi: -2.61079078E+00 -Atom 171 ( O) chi: 1.08071129E+00 -Atom 172 ( H) chi: -2.45422653E+00 -Atom 173 ( H) chi: -2.68118749E+00 -Atom 174 ( O) chi: 1.25375845E+00 -Atom 175 ( H) chi: -1.92942994E+00 -Atom 176 ( H) chi: -2.44712873E+00 -Atom 177 ( O) chi: 1.52226616E+00 -Atom 178 ( H) chi: -2.52474877E+00 -Atom 179 ( H) chi: -2.47109862E+00 -Atom 180 ( O) chi: 1.08061250E+00 -Atom 181 ( H) chi: -2.37957353E+00 -Atom 182 ( H) chi: -2.33174754E+00 -Atom 183 ( O) chi: 9.86672679E-01 -Atom 184 ( H) chi: -2.51963439E+00 -Atom 185 ( H) chi: -2.25632140E+00 -Atom 186 ( O) chi: 1.31444398E+00 -Atom 187 ( H) chi: -2.20696444E+00 -Atom 188 ( H) chi: -2.37371996E+00 -Atom 189 ( O) chi: 1.25983069E+00 -Atom 190 ( H) chi: -2.50443360E+00 -Atom 191 ( H) chi: -2.44891965E+00 -Solve relative error: 9.22648611E-16 -Atom 0 ( O) q: -1.98743413E-01 -Atom 1 ( H) q: 1.02050450E-01 -Atom 2 ( H) q: 1.14180864E-01 -Atom 3 ( O) q: -2.09059258E-01 -Atom 4 ( H) q: 1.29611884E-01 -Atom 5 ( H) q: 1.55175991E-01 -Atom 6 ( O) q: -2.44786284E-01 -Atom 7 ( H) q: 1.26726304E-01 -Atom 8 ( H) q: 1.06697358E-01 -Atom 9 ( O) q: -3.08962317E-01 -Atom 10 ( H) q: 9.35152817E-02 -Atom 11 ( H) q: 1.44958699E-01 -Atom 12 ( O) q: -2.71350391E-01 -Atom 13 ( H) q: 1.17925711E-01 -Atom 14 ( H) q: 1.10435504E-01 -Atom 15 ( O) q: -2.57769712E-01 -Atom 16 ( H) q: 1.18196398E-01 -Atom 17 ( H) q: 1.25715219E-01 -Atom 18 ( O) q: -2.73185994E-01 -Atom 19 ( H) q: 1.35130361E-01 -Atom 20 ( H) q: 1.42115102E-01 -Atom 21 ( O) q: -2.38540530E-01 -Atom 22 ( H) q: 1.17861222E-01 -Atom 23 ( H) q: 1.35039498E-01 -Atom 24 ( O) q: -2.29298716E-01 -Atom 25 ( H) q: 1.43990814E-01 -Atom 26 ( H) q: 1.27544204E-01 -Atom 27 ( O) q: -2.58271698E-01 -Atom 28 ( H) q: 9.21001186E-02 -Atom 29 ( H) q: 1.56983353E-01 -Atom 30 ( O) q: -2.74511542E-01 -Atom 31 ( H) q: 1.34203986E-01 -Atom 32 ( H) q: 1.27812802E-01 -Atom 33 ( O) q: -2.47341210E-01 -Atom 34 ( H) q: 1.13213216E-01 -Atom 35 ( H) q: 1.10843887E-01 -Atom 36 ( O) q: -2.58048224E-01 -Atom 37 ( H) q: 1.53083875E-01 -Atom 38 ( H) q: 1.34188190E-01 -Atom 39 ( O) q: -3.01073603E-01 -Atom 40 ( H) q: 1.16740303E-01 -Atom 41 ( H) q: 8.76097382E-02 -Atom 42 ( O) q: -2.58079322E-01 -Atom 43 ( H) q: 1.36275329E-01 -Atom 44 ( H) q: 1.32357703E-01 -Atom 45 ( O) q: -2.18719687E-01 -Atom 46 ( H) q: 1.11671090E-01 -Atom 47 ( H) q: 1.42000075E-01 -Atom 48 ( O) q: -2.48343682E-01 -Atom 49 ( H) q: 1.16502515E-01 -Atom 50 ( H) q: 1.39204381E-01 -Atom 51 ( O) q: -2.87859946E-01 -Atom 52 ( H) q: 1.38304765E-01 -Atom 53 ( H) q: 1.12539018E-01 -Atom 54 ( O) q: -2.74175524E-01 -Atom 55 ( H) q: 1.12165300E-01 -Atom 56 ( H) q: 1.24441017E-01 -Atom 57 ( O) q: -2.84796355E-01 -Atom 58 ( H) q: 1.34825631E-01 -Atom 59 ( H) q: 1.39782574E-01 -Atom 60 ( O) q: -2.88690321E-01 -Atom 61 ( H) q: 1.28197248E-01 -Atom 62 ( H) q: 9.84364583E-02 -Atom 63 ( O) q: -2.36036191E-01 -Atom 64 ( H) q: 1.34194244E-01 -Atom 65 ( H) q: 1.29858895E-01 -Atom 66 ( O) q: -2.32489956E-01 -Atom 67 ( H) q: 1.44948938E-01 -Atom 68 ( H) q: 9.81287169E-02 -Atom 69 ( O) q: -2.55196259E-01 -Atom 70 ( H) q: 1.05117658E-01 -Atom 71 ( H) q: 1.58967057E-01 -Atom 72 ( O) q: -2.34437050E-01 -Atom 73 ( H) q: 1.15725604E-01 -Atom 74 ( H) q: 1.38485232E-01 -Atom 75 ( O) q: -2.54247825E-01 -Atom 76 ( H) q: 1.25498378E-01 -Atom 77 ( H) q: 1.17587123E-01 -Atom 78 ( O) q: -2.23953373E-01 -Atom 79 ( H) q: 1.09919273E-01 -Atom 80 ( H) q: 1.26481021E-01 -Atom 81 ( O) q: -2.62683938E-01 -Atom 82 ( H) q: 1.38935212E-01 -Atom 83 ( H) q: 1.30019420E-01 -Atom 84 ( O) q: -2.43612626E-01 -Atom 85 ( H) q: 9.84882617E-02 -Atom 86 ( H) q: 1.12849848E-01 -Atom 87 ( O) q: -2.40432510E-01 -Atom 88 ( H) q: 1.26221665E-01 -Atom 89 ( H) q: 1.27117938E-01 -Atom 90 ( O) q: -2.39674152E-01 -Atom 91 ( H) q: 1.20902340E-01 -Atom 92 ( H) q: 1.14376554E-01 -Atom 93 ( O) q: -2.52182468E-01 -Atom 94 ( H) q: 1.21623689E-01 -Atom 95 ( H) q: 1.29424270E-01 -Atom 96 ( O) q: -2.55592867E-01 -Atom 97 ( H) q: 1.47627808E-01 -Atom 98 ( H) q: 9.52049257E-02 -Atom 99 ( O) q: -2.32569954E-01 -Atom 100 ( H) q: 1.25386791E-01 -Atom 101 ( H) q: 1.26059327E-01 -Atom 102 ( O) q: -2.31575895E-01 -Atom 103 ( H) q: 1.55605238E-01 -Atom 104 ( H) q: 1.07983413E-01 -Atom 105 ( O) q: -2.73662497E-01 -Atom 106 ( H) q: 1.25114468E-01 -Atom 107 ( H) q: 1.20103380E-01 -Atom 108 ( O) q: -2.10180915E-01 -Atom 109 ( H) q: 1.50106252E-01 -Atom 110 ( H) q: 1.37084023E-01 -Atom 111 ( O) q: -2.28143828E-01 -Atom 112 ( H) q: 1.26790728E-01 -Atom 113 ( H) q: 1.05229726E-01 -Atom 114 ( O) q: -2.70499857E-01 -Atom 115 ( H) q: 1.32475672E-01 -Atom 116 ( H) q: 1.32733164E-01 -Atom 117 ( O) q: -2.77954662E-01 -Atom 118 ( H) q: 1.05592966E-01 -Atom 119 ( H) q: 1.28568807E-01 -Atom 120 ( O) q: -2.47680964E-01 -Atom 121 ( H) q: 1.31994400E-01 -Atom 122 ( H) q: 1.36083401E-01 -Atom 123 ( O) q: -2.90709842E-01 -Atom 124 ( H) q: 1.44837626E-01 -Atom 125 ( H) q: 1.24082393E-01 -Atom 126 ( O) q: -2.22451186E-01 -Atom 127 ( H) q: 1.16273217E-01 -Atom 128 ( H) q: 1.49388880E-01 -Atom 129 ( O) q: -2.15776923E-01 -Atom 130 ( H) q: 1.00706306E-01 -Atom 131 ( H) q: 1.15477523E-01 -Atom 132 ( O) q: -2.98161906E-01 -Atom 133 ( H) q: 1.04092282E-01 -Atom 134 ( H) q: 1.27021800E-01 -Atom 135 ( O) q: -2.27931700E-01 -Atom 136 ( H) q: 1.56067438E-01 -Atom 137 ( H) q: 1.36267118E-01 -Atom 138 ( O) q: -2.89640930E-01 -Atom 139 ( H) q: 1.39021224E-01 -Atom 140 ( H) q: 1.33415725E-01 -Atom 141 ( O) q: -2.40934014E-01 -Atom 142 ( H) q: 1.07247354E-01 -Atom 143 ( H) q: 1.22296166E-01 -Atom 144 ( O) q: -2.44577154E-01 -Atom 145 ( H) q: 1.39637835E-01 -Atom 146 ( H) q: 1.28801969E-01 -Atom 147 ( O) q: -2.37924668E-01 -Atom 148 ( H) q: 1.52652217E-01 -Atom 149 ( H) q: 1.33787218E-01 -Atom 150 ( O) q: -2.47868410E-01 -Atom 151 ( H) q: 1.25278327E-01 -Atom 152 ( H) q: 1.20996357E-01 -Atom 153 ( O) q: -2.52743309E-01 -Atom 154 ( H) q: 1.27604841E-01 -Atom 155 ( H) q: 1.20279418E-01 -Atom 156 ( O) q: -2.30367591E-01 -Atom 157 ( H) q: 1.21998494E-01 -Atom 158 ( H) q: 1.34257818E-01 -Atom 159 ( O) q: -2.69726424E-01 -Atom 160 ( H) q: 1.00915418E-01 -Atom 161 ( H) q: 1.16255386E-01 -Atom 162 ( O) q: -2.66377512E-01 -Atom 163 ( H) q: 1.25383914E-01 -Atom 164 ( H) q: 1.17064531E-01 -Atom 165 ( O) q: -2.05135785E-01 -Atom 166 ( H) q: 1.05544664E-01 -Atom 167 ( H) q: 1.09484251E-01 -Atom 168 ( O) q: -2.10664084E-01 -Atom 169 ( H) q: 1.35347563E-01 -Atom 170 ( H) q: 1.35702961E-01 -Atom 171 ( O) q: -2.20639753E-01 -Atom 172 ( H) q: 1.20480023E-01 -Atom 173 ( H) q: 1.36448495E-01 -Atom 174 ( O) q: -2.35799034E-01 -Atom 175 ( H) q: 8.06704679E-02 -Atom 176 ( H) q: 1.17521245E-01 -Atom 177 ( O) q: -2.58888228E-01 -Atom 178 ( H) q: 1.29254664E-01 -Atom 179 ( H) q: 1.26549875E-01 -Atom 180 ( O) q: -2.23057929E-01 -Atom 181 ( H) q: 1.13046935E-01 -Atom 182 ( H) q: 1.07703193E-01 -Atom 183 ( O) q: -2.10176738E-01 -Atom 184 ( H) q: 1.25177331E-01 -Atom 185 ( H) q: 1.07292425E-01 -Atom 186 ( O) q: -2.42698297E-01 -Atom 187 ( H) q: 1.01495222E-01 -Atom 188 ( H) q: 1.15979898E-01 -Atom 189 ( O) q: -2.35691200E-01 -Atom 190 ( H) q: 1.25039359E-01 -Atom 191 ( H) q: 1.23541506E-01 -Total charge: 2.81719092E-15 (ref: 0.00000000E+00) -Electrostatic energy: -7.96430537E-02 -Atom 0 ( O) energy: -2.00983557E+00 -Atom 1 ( H) energy: 3.66326424E-02 -Atom 2 ( H) energy: 2.07096667E-01 -Atom 3 ( O) energy: -2.65552928E+00 -Atom 4 ( H) energy: 1.66735898E+00 -Atom 5 ( H) energy: 2.17195724E+00 -Atom 6 ( O) energy: -2.59836570E+00 -Atom 7 ( H) energy: 1.09841238E+00 -Atom 8 ( H) energy: -3.90382506E-01 -Atom 9 ( O) energy: -2.57945112E+00 -Atom 10 ( H) energy: 8.78433636E-01 -Atom 11 ( H) energy: 1.73873019E+00 -Atom 12 ( O) energy: -3.32087830E+00 -Atom 13 ( H) energy: 7.93374497E-01 -Atom 14 ( H) energy: 2.16683794E-01 -Atom 15 ( O) energy: -3.12279686E+00 -Atom 16 ( H) energy: 1.72845694E+00 -Atom 17 ( H) energy: 1.53739677E+00 -Atom 18 ( O) energy: -2.78596920E+00 -Atom 19 ( H) energy: 1.81794288E+00 -Atom 20 ( H) energy: 1.41754521E+00 -Atom 21 ( O) energy: -2.42769503E+00 -Atom 22 ( H) energy: 9.64474054E-01 -Atom 23 ( H) energy: 1.48823999E+00 -Atom 24 ( O) energy: -2.76990036E+00 -Atom 25 ( H) energy: 1.91678869E+00 -Atom 26 ( H) energy: 1.97783010E+00 -Atom 27 ( O) energy: -2.78762868E+00 -Atom 28 ( H) energy: 2.12488628E-01 -Atom 29 ( H) energy: 1.91201083E+00 -Atom 30 ( O) energy: -3.16556639E+00 -Atom 31 ( H) energy: 1.63946306E+00 -Atom 32 ( H) energy: 1.19781454E+00 -Atom 33 ( O) energy: -3.60511631E+00 -Atom 34 ( H) energy: 8.40523943E-01 -Atom 35 ( H) energy: 1.10339288E+00 -Atom 36 ( O) energy: -2.98081719E+00 -Atom 37 ( H) energy: 1.67989041E+00 -Atom 38 ( H) energy: 1.48200287E+00 -Atom 39 ( O) energy: -3.44572481E+00 -Atom 40 ( H) energy: 1.05111972E+00 -Atom 41 ( H) energy: -1.34630274E-01 -Atom 42 ( O) energy: -3.78291426E+00 -Atom 43 ( H) energy: 1.55169954E+00 -Atom 44 ( H) energy: 1.26026082E+00 -Atom 45 ( O) energy: -3.06117227E+00 -Atom 46 ( H) energy: 3.60316988E-01 -Atom 47 ( H) energy: 1.59263268E+00 -Atom 48 ( O) energy: -3.18424705E+00 -Atom 49 ( H) energy: 9.46721429E-01 -Atom 50 ( H) energy: 1.77868184E+00 -Atom 51 ( O) energy: -2.96195597E+00 -Atom 52 ( H) energy: 1.68163502E+00 -Atom 53 ( H) energy: 7.21121418E-01 -Atom 54 ( O) energy: -3.32608984E+00 -Atom 55 ( H) energy: 1.54371449E+00 -Atom 56 ( H) energy: 1.53759603E+00 -Atom 57 ( O) energy: -2.80545009E+00 -Atom 58 ( H) energy: 1.48751136E+00 -Atom 59 ( H) energy: 1.46817056E+00 -Atom 60 ( O) energy: -3.39321311E+00 -Atom 61 ( H) energy: 1.43279494E+00 -Atom 62 ( H) energy: 1.05332915E+00 -Atom 63 ( O) energy: -3.65022491E+00 -Atom 64 ( H) energy: 1.68812584E+00 -Atom 65 ( H) energy: 1.39869682E+00 -Atom 66 ( O) energy: -2.69537338E+00 -Atom 67 ( H) energy: 1.67151588E+00 -Atom 68 ( H) energy: 6.14077178E-01 -Atom 69 ( O) energy: -2.94642641E+00 -Atom 70 ( H) energy: 2.86394546E-01 -Atom 71 ( H) energy: 1.84067744E+00 -Atom 72 ( O) energy: -2.88338979E+00 -Atom 73 ( H) energy: -9.90398452E-02 -Atom 74 ( H) energy: 1.55287627E+00 -Atom 75 ( O) energy: -3.69059666E+00 -Atom 76 ( H) energy: 1.43140949E+00 -Atom 77 ( H) energy: 1.48309035E+00 -Atom 78 ( O) energy: -2.98525628E+00 -Atom 79 ( H) energy: 3.62171576E-01 -Atom 80 ( H) energy: 1.64231853E+00 -Atom 81 ( O) energy: -3.42413904E+00 -Atom 82 ( H) energy: 1.81128196E+00 -Atom 83 ( H) energy: 1.20673026E+00 -Atom 84 ( O) energy: -2.50625644E+00 -Atom 85 ( H) energy: -1.95940703E-01 -Atom 86 ( H) energy: 8.12418651E-01 -Atom 87 ( O) energy: -2.92784266E+00 -Atom 88 ( H) energy: 1.04888673E+00 -Atom 89 ( H) energy: 9.88649785E-01 -Atom 90 ( O) energy: -2.73060131E+00 -Atom 91 ( H) energy: 7.28751557E-01 -Atom 92 ( H) energy: 1.10916225E+00 -Atom 93 ( O) energy: -3.31570673E+00 -Atom 94 ( H) energy: 4.25095165E-01 -Atom 95 ( H) energy: 1.18545326E+00 -Atom 96 ( O) energy: -2.97154321E+00 -Atom 97 ( H) energy: 1.62955785E+00 -Atom 98 ( H) energy: 3.99270768E-01 -Atom 99 ( O) energy: -2.51639924E+00 -Atom 100 ( H) energy: 1.17606100E+00 -Atom 101 ( H) energy: 1.51269748E+00 -Atom 102 ( O) energy: -2.84685013E+00 -Atom 103 ( H) energy: 1.75924278E+00 -Atom 104 ( H) energy: 1.21504163E+00 -Atom 105 ( O) energy: -3.41473888E+00 -Atom 106 ( H) energy: 1.07420831E+00 -Atom 107 ( H) energy: 1.26098001E+00 -Atom 108 ( O) energy: -2.65147782E+00 -Atom 109 ( H) energy: 1.77635668E+00 -Atom 110 ( H) energy: 1.96024965E+00 -Atom 111 ( O) energy: -2.50025578E+00 -Atom 112 ( H) energy: 7.26522761E-01 -Atom 113 ( H) energy: 7.79732431E-01 -Atom 114 ( O) energy: -2.92250506E+00 -Atom 115 ( H) energy: 1.35211779E+00 -Atom 116 ( H) energy: 1.37278859E+00 -Atom 117 ( O) energy: -3.26314028E+00 -Atom 118 ( H) energy: 7.00554108E-01 -Atom 119 ( H) energy: 1.23808239E+00 -Atom 120 ( O) energy: -2.77990707E+00 -Atom 121 ( H) energy: 1.71846061E+00 -Atom 122 ( H) energy: 1.34600289E+00 -Atom 123 ( O) energy: -2.58715639E+00 -Atom 124 ( H) energy: 1.44278158E+00 -Atom 125 ( H) energy: 1.17186583E+00 -Atom 126 ( O) energy: -2.49676324E+00 -Atom 127 ( H) energy: 8.41974209E-01 -Atom 128 ( H) energy: 1.70294369E+00 -Atom 129 ( O) energy: -2.15433103E+00 -Atom 130 ( H) energy: 5.37052377E-01 -Atom 131 ( H) energy: 4.19825403E-01 -Atom 132 ( O) energy: -3.04561634E+00 -Atom 133 ( H) energy: 6.58866383E-01 -Atom 134 ( H) energy: 1.39147060E+00 -Atom 135 ( O) energy: -3.39707006E+00 -Atom 136 ( H) energy: 1.88046333E+00 -Atom 137 ( H) energy: 1.71361291E+00 -Atom 138 ( O) energy: -2.52716657E+00 -Atom 139 ( H) energy: 1.41096810E+00 -Atom 140 ( H) energy: 1.37751455E+00 -Atom 141 ( O) energy: -2.86489329E+00 -Atom 142 ( H) energy: -4.48382695E-01 -Atom 143 ( H) energy: 7.98628246E-01 -Atom 144 ( O) energy: -3.41687515E+00 -Atom 145 ( H) energy: 1.70140578E+00 -Atom 146 ( H) energy: 1.21434609E+00 -Atom 147 ( O) energy: -2.90222444E+00 -Atom 148 ( H) energy: 1.54692551E+00 -Atom 149 ( H) energy: 1.37703880E+00 -Atom 150 ( O) energy: -3.36348478E+00 -Atom 151 ( H) energy: 9.50962708E-01 -Atom 152 ( H) energy: 1.52304738E+00 -Atom 153 ( O) energy: -3.31494905E+00 -Atom 154 ( H) energy: 1.44610569E+00 -Atom 155 ( H) energy: 1.06517800E+00 -Atom 156 ( O) energy: -3.01803401E+00 -Atom 157 ( H) energy: 1.14026314E+00 -Atom 158 ( H) energy: 1.67263096E+00 -Atom 159 ( O) energy: -3.71502961E+00 -Atom 160 ( H) energy: 3.47449719E-01 -Atom 161 ( H) energy: 1.64838327E+00 -Atom 162 ( O) energy: -3.41092181E+00 -Atom 163 ( H) energy: 1.16122372E+00 -Atom 164 ( H) energy: 6.71246491E-01 -Atom 165 ( O) energy: -2.55071927E+00 -Atom 166 ( H) energy: 1.80474421E+00 -Atom 167 ( H) energy: 1.26077757E+00 -Atom 168 ( O) energy: -3.15690762E+00 -Atom 169 ( H) energy: 1.45258029E+00 -Atom 170 ( H) energy: 1.19229493E+00 -Atom 171 ( O) energy: -2.22644719E+00 -Atom 172 ( H) energy: 4.86999588E-01 -Atom 173 ( H) energy: 2.17313215E+00 -Atom 174 ( O) energy: -2.20430888E+00 -Atom 175 ( H) energy: 2.16054711E-02 -Atom 176 ( H) energy: 1.05675729E+00 -Atom 177 ( O) energy: -3.12870940E+00 -Atom 178 ( H) energy: 1.02618592E+00 -Atom 179 ( H) energy: 1.39494177E+00 -Atom 180 ( O) energy: -2.36855686E+00 -Atom 181 ( H) energy: 1.32607777E+00 -Atom 182 ( H) energy: 8.48349715E-01 -Atom 183 ( O) energy: -1.85357349E+00 -Atom 184 ( H) energy: 1.26068534E+00 -Atom 185 ( H) energy: 2.56420136E-01 -Atom 186 ( O) energy: -2.77874367E+00 -Atom 187 ( H) energy: 8.79645645E-01 -Atom 188 ( H) energy: 6.54536888E-01 -Atom 189 ( O) energy: -2.56017334E+00 -Atom 190 ( H) energy: 1.60551321E+00 -Atom 191 ( H) energy: 7.60311334E-01 - -------------------------------------------------------------------------------- -NNP energy: -4.89426192E+03 - -NNP forces: - 1 O -6.81436416E-02 1.57857493E+00 6.45271444E-01 - 2 H -7.03311046E-01 -2.00697616E+00 -1.25398879E+00 - 3 H 9.89417758E-01 -1.71478966E+00 -3.92712083E+00 - 4 O -1.21437154E+00 7.90605085E-01 -9.71517412E-01 - 5 H -1.58485021E+00 -2.23424666E+00 4.95057566E-01 - 6 H 1.63992053E+00 1.70922929E+00 -1.11451398E+00 - 7 O 9.43123531E-01 1.19347232E+00 1.02664997E+00 - 8 H -9.85197267E-01 -2.71148369E+00 7.91723528E-01 - 9 H 4.56135575E-01 -1.81784201E+00 4.86530179E-01 - 10 O -1.31696450E+00 2.96201861E+00 -3.04133138E+00 - 11 H 1.47378046E+00 -2.85264899E+00 3.62190596E+00 - 12 H 1.21376275E+00 -1.03136381E+00 6.31465648E-01 - 13 O 4.12565038E-02 -4.92054574E-01 -2.38947868E-01 - 14 H 1.74226910E-01 -5.13610897E-02 -4.90848480E-01 - 15 H -1.79340451E-01 1.08783048E+00 4.11223359E-01 - 16 O -1.37371809E+00 -1.94108575E+00 2.34210415E+00 - 17 H -1.20414506E+00 7.25641656E-01 -1.53511633E+00 - 18 H 8.92909088E-01 6.08510820E-01 -8.04449771E-01 - 19 O -1.23891407E+00 -2.01265975E+00 2.38212471E+00 - 20 H 4.62611472E-01 8.37555538E-01 -1.89697304E+00 - 21 H 1.06743413E+00 1.35041434E+00 -9.74786955E-01 - 22 O 1.16445940E+00 -4.15340725E-01 1.62549248E+00 - 23 H -1.49990876E+00 1.27115323E+00 8.06090754E-01 - 24 H -7.19821022E-02 -1.25047040E-01 -9.70406582E-01 - 25 O 5.98694984E-01 -6.16487991E-01 -9.69655132E-01 - 26 H 2.45126062E+00 1.04320264E+00 3.79161792E-01 - 27 H -1.50589888E+00 -7.39040634E-01 -1.90282596E+00 - 28 O 1.74544816E+00 -2.06037959E+00 9.52290835E-01 - 29 H -1.60137929E+00 -4.62950509E-01 1.63504039E+00 - 30 H -1.37616636E+00 1.39853323E+00 -1.01461891E+00 - 31 O 4.25980088E-01 1.55958447E+00 2.24088092E+00 - 32 H -3.34773677E-01 -2.26857053E+00 -1.86932179E+00 - 33 H -1.59536036E-01 -2.46707165E-01 -2.72749798E-02 - 34 O 2.88382654E+00 -6.31734835E+00 2.09990478E+00 - 35 H -4.47030147E-01 3.74634566E+00 -3.50481285E+00 - 36 H 1.04514136E-01 4.20248935E+00 1.12893238E+00 - 37 O 3.56096877E+00 3.62784275E-01 -1.50560262E+00 - 38 H -2.92042006E-01 -8.89278168E-01 5.35441861E-01 - 39 H -1.66089530E+00 -7.31810045E-01 4.42087598E-01 - 40 O 8.11651140E-01 3.45842874E+00 -4.04846942E+00 - 41 H 2.53942088E-01 -7.92089781E-01 3.40795051E-01 - 42 H -2.48647949E-01 -1.53293200E+00 1.71371602E+00 - 43 O 6.95390991E-01 -2.51671373E-01 -2.02750959E-01 - 44 H 2.28247655E-01 5.06322433E-01 -5.73657297E-01 - 45 H 4.17979655E-01 1.33391534E-01 3.08027499E-01 - 46 O -1.56703813E+00 -1.46992290E+00 -2.50421592E+00 - 47 H -2.31133165E+00 -1.03022771E+00 2.05594148E+00 - 48 H 2.10703850E+00 3.11625259E+00 1.03115000E+00 - 49 O -1.87247909E+00 1.37285689E+00 -3.59968440E-01 - 50 H 2.58483818E-01 5.96989253E-01 -5.05593007E-01 - 51 H 9.92856391E-01 -1.97915297E+00 1.51768861E+00 - 52 O -1.17143313E+00 2.71903499E-01 -9.73438848E-01 - 53 H 3.08313454E-01 -4.31173073E-01 6.42421233E-02 - 54 H -2.79823434E-01 -1.05929295E-01 6.54407235E-01 - 55 O -2.75559589E-01 -3.86935895E+00 -5.85435733E-01 - 56 H 4.41124156E-01 1.78415575E+00 -1.60996413E+00 - 57 H -1.48326115E-01 1.63689586E+00 1.90690658E+00 - 58 O 3.33497429E+00 1.16850201E+00 7.61913864E-01 - 59 H -1.60131782E+00 5.18077530E-01 -5.13994868E-01 - 60 H -9.75508746E-01 -8.04712410E-01 -4.09374252E-01 - 61 O 1.79209604E+00 -1.06440011E+00 1.24077572E+00 - 62 H 7.05079845E-01 -1.95507715E-01 -2.06034276E-01 - 63 H -2.64583598E+00 1.80894316E+00 -7.07409033E-01 - 64 O 2.93276681E+00 -2.24492893E+00 9.92093113E-01 - 65 H -2.78669959E+00 1.98012496E+00 -4.98446467E-01 - 66 H -4.00029650E-01 -8.46856849E-01 -4.32336860E-01 - 67 O -3.28511080E-01 -8.15090216E-03 9.29244000E-01 - 68 H 1.67891390E+00 1.62526262E-01 8.19801746E-02 - 69 H -3.80321939E-01 -3.83824515E-01 -1.41451459E+00 - 70 O 3.33158362E+00 -5.46673871E-01 2.19735834E+00 - 71 H -4.88680271E+00 1.44362465E+00 -1.53674694E+00 - 72 H 2.70927527E-01 -1.15534841E+00 1.02641696E+00 - 73 O 1.48953665E+00 -4.12520845E+00 1.99706951E+00 - 74 H -2.07594898E+00 1.36749465E+00 1.35901509E+00 - 75 H 1.74641638E+00 3.04624699E+00 -1.60883909E+00 - 76 O 1.18389358E+00 -4.90788649E-01 8.94448353E-01 - 77 H -1.08942332E+00 6.76504103E-01 -4.79043439E-01 - 78 H -5.44478736E-01 -2.28381285E-01 -2.94401528E-01 - 79 O 2.81430783E+00 2.44343799E+00 -3.66420110E+00 - 80 H -1.80289684E+00 -3.13435729E+00 -2.49891600E-01 - 81 H -2.97520747E+00 4.41021587E-01 2.97494495E+00 - 82 O 7.95668590E-01 5.55486902E-01 -1.03559213E+00 - 83 H -1.81668825E+00 4.72040142E-01 8.41302715E-01 - 84 H -6.93948759E-01 1.79986135E-01 4.35197759E-02 - 85 O 5.78928339E-01 -4.09804174E-01 -1.01910697E+00 - 86 H 1.46794961E+00 3.05230097E-01 -6.61231151E-01 - 87 H -1.33531185E+00 -3.54299527E-01 -3.52467976E-02 - 88 O 1.27368137E+00 4.68523281E-01 9.64365021E-02 - 89 H -8.19651295E-01 5.22292935E-01 -4.57401322E-02 - 90 H -1.84080128E+00 2.51318575E-01 4.81025661E-01 - 91 O 1.11329616E+00 -7.52168792E-01 -1.85799762E+00 - 92 H -4.66002807E-01 4.53575768E-02 5.99553995E-01 - 93 H -1.53557976E+00 -3.27101564E-02 -4.29467723E-01 - 94 O 8.87825548E-01 7.17868322E-01 4.57749873E+00 - 95 H -9.43890527E-01 2.79051008E+00 -2.29766192E+00 - 96 H 9.22549979E-01 -8.27307140E-01 -1.46122476E+00 - 97 O -1.48990784E+00 1.86097160E+00 -1.85968794E+00 - 98 H 9.24361720E-01 -1.85184648E+00 1.87601887E+00 - 99 H 3.54584017E-01 -2.27486781E-02 1.22483971E-01 - 100 O -1.36344108E+00 -2.17463148E-01 3.12719732E+00 - 101 H -3.15310008E+00 5.27316238E-01 -2.01372239E+00 - 102 H 2.84220807E+00 -8.59986681E-01 -3.09138285E+00 - 103 O 1.58916082E+00 -4.09977782E-01 2.22274112E+00 - 104 H 1.41051868E-01 4.15317219E-01 1.41669434E-03 - 105 H -6.98850851E-01 7.75905566E-01 -4.42622152E-01 - 106 O -2.60868295E+00 2.93517244E-01 2.31475310E+00 - 107 H 3.74946235E+00 6.55346930E-01 -3.88898855E+00 - 108 H -7.35052661E-01 -3.87750654E-01 1.54861755E-01 - 109 O -1.46680227E-01 -3.99323509E-01 -3.30413129E+00 - 110 H -1.77064988E+00 1.22234446E+00 2.50519633E+00 - 111 H 2.17362036E+00 2.95156409E+00 1.88860419E+00 - 112 O -8.28600975E-01 2.57127682E+00 -5.55707820E-01 - 113 H 1.64290625E+00 -7.55178375E-01 4.92864748E-01 - 114 H -1.10849915E+00 -4.35778493E+00 1.70613250E-01 - 115 O 1.56308112E+00 -1.56365100E+00 -1.41115173E+00 - 116 H -1.43564257E+00 5.11551657E-01 -2.08430995E-01 - 117 H -8.71181552E-01 1.49888568E+00 5.30925582E-01 - 118 O 1.29525238E+00 -6.30083418E-01 -1.88309772E+00 - 119 H -3.07710457E+00 3.72475493E-01 9.06532419E-01 - 120 H 3.78528783E-01 2.36770066E-01 1.27393178E-01 - 121 O -3.41387101E+00 -1.69279264E+00 3.27940924E-01 - 122 H 2.46342238E+00 3.68125907E+00 -2.44942372E-01 - 123 H 7.15085739E-01 1.41766662E+00 1.38074237E+00 - 124 O 1.95015086E+00 -5.49112131E-01 2.48722033E-02 - 125 H -6.74188645E-01 4.08677244E-01 4.46405344E-01 - 126 H -2.13328257E+00 5.77568596E-01 2.08140077E-01 - 127 O -2.06270005E-02 -1.79375672E+00 1.94588689E+00 - 128 H 3.04717619E+00 1.38532171E+00 5.49305145E-01 - 129 H -2.06149673E-01 2.45920229E+00 -4.65034663E-01 - 130 O -3.27350990E+00 1.63321407E+00 -1.19737140E+00 - 131 H 3.39508993E-01 4.13876517E-01 2.14720376E+00 - 132 H 4.56562511E+00 -3.44044892E+00 9.42599256E-01 - 133 O -4.55184854E-01 -2.04349925E+00 2.29473345E+00 - 134 H 2.61061590E-01 1.21418198E+00 -4.11686613E+00 - 135 H -3.10631254E+00 1.69702852E+00 1.12529458E+00 - 136 O -2.55135397E+00 -1.37837364E+00 -4.23254733E-01 - 137 H 5.60981393E-01 1.96795607E-01 -9.82897487E-02 - 138 H 1.10649845E+00 8.15395827E-01 9.41410931E-01 - 139 O -1.74809247E+00 1.81093431E+00 -8.75408498E-01 - 140 H 1.03929639E+00 -9.24964361E-01 4.07985130E-01 - 141 H 1.71524753E+00 -1.56822012E+00 1.14994567E+00 - 142 O -1.55346934E+00 6.77847872E-01 1.04566364E+00 - 143 H -2.32509264E+00 -1.88622751E+00 -7.77425943E-01 - 144 H 1.79667628E+00 -1.43192677E+00 -3.33131712E+00 - 145 O -9.65865947E-01 1.15312886E+00 -1.75735749E+00 - 146 H 1.36773094E-01 -1.07344597E+00 7.72606660E-01 - 147 H 4.39198214E-01 -6.60223021E-01 2.66609871E-01 - 148 O -2.41635287E+00 -8.33533279E-01 1.71649981E+00 - 149 H 1.34373390E+00 -2.94750436E-01 -5.55610118E-01 - 150 H 8.50619543E-01 1.40850616E+00 4.83611401E-01 - 151 O 5.91531387E-01 2.05490709E+00 -2.02871710E+00 - 152 H -2.04855088E+00 2.10634603E-01 1.31141162E+00 - 153 H 1.93391043E+00 -2.73418215E+00 -6.60448880E-01 - 154 O 9.14198416E-01 2.46051783E+00 5.71734731E-01 - 155 H -1.07133885E-01 -2.46316120E+00 -3.13770678E-01 - 156 H 2.04546285E-02 -9.21263544E-01 -1.10994652E+00 - 157 O 4.47679700E+00 -1.15307797E+00 -2.81238370E+00 - 158 H -1.78646453E+00 -3.45686773E+00 -8.67463947E-01 - 159 H -3.95805365E+00 7.26043441E-01 3.56297480E+00 - 160 O 2.36145743E+00 2.02306135E+00 9.41671075E-01 - 161 H -9.56136577E-02 -4.03850252E-01 -8.49617191E-01 - 162 H -3.32128045E-01 -2.62221807E+00 -1.69562741E-01 - 163 O 1.91794812E+00 -3.24653610E+00 4.55880893E+00 - 164 H -1.76194856E-01 2.25376543E+00 1.76456820E+00 - 165 H 1.07851895E-01 2.65950401E+00 -6.78414872E+00 - 166 O -1.56001223E+00 1.31472178E+00 -2.96043397E+00 - 167 H 6.96770100E-01 -4.65128217E-02 -6.80375125E-02 - 168 H 1.24309237E+00 -9.31557173E-01 7.38285307E-01 - 169 O -1.83846777E+00 5.33691468E-03 3.06708630E+00 - 170 H 3.32646368E-02 9.82664898E-01 1.63898733E+00 - 171 H 1.01565624E+00 -2.52336484E+00 -3.39778415E+00 - 172 O 1.74671318E+00 -1.03638283E+00 -2.91214224E+00 - 173 H -1.61690389E+00 -4.60804914E-01 2.24062966E+00 - 174 H 5.48221379E-02 4.29499996E+00 2.27032270E+00 - 175 O 2.73771926E+00 1.16038321E+00 3.42803847E+00 - 176 H 1.14435455E-01 8.14588362E-01 9.04146516E-02 - 177 H -1.73478369E+00 6.82980941E-01 -3.35259151E+00 - 178 O -6.96580298E-02 -1.97148048E+00 9.82943388E-01 - 179 H 7.04594788E-01 1.53279971E+00 -5.59549117E-01 - 180 H 1.26127039E+00 1.21237363E+00 1.25417774E+00 - 181 O -2.40431798E+00 -2.13799079E+00 3.66775664E-01 - 182 H 1.63179669E+00 -2.41369916E+00 -1.10367618E+00 - 183 H -6.74311000E-01 9.91009033E-01 -9.37733550E-01 - 184 O -1.99047942E+00 -5.52099222E+00 1.87123738E+00 - 185 H 5.73934306E+00 4.48732063E+00 4.31657962E-01 - 186 H -1.97509292E+00 2.69128481E+00 -1.33512742E+00 - 187 O 8.03052836E-01 -2.25755288E-01 4.58739252E+00 - 188 H -8.29218886E-01 1.85983243E+00 -6.76909140E-01 - 189 H -2.24312890E-01 -1.63298764E+00 -2.78070632E+00 - 190 O -1.32359876E+00 -4.05219635E+00 -1.63442356E-01 - 191 H -8.42673411E-01 2.25994432E+00 3.42945028E+00 - 192 H 2.13967390E+00 1.59652793E+00 -5.12375504E-01 -------------------------------------------------------------------------------- -Writing output files... - - energy.out - - nnatoms.out - - nnforces.out -Writing structure with NNP prediction to "output.data". -Finished. -******************************************************************************* diff --git a/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/input.data-1np b/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/other-input-data/input.data-1np similarity index 100% rename from examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/input.data-1np rename to examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/other-input-data/input.data-1np diff --git a/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/input.data-1p b/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/other-input-data/input.data-1p similarity index 100% rename from examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/input.data-1p rename to examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/other-input-data/input.data-1p diff --git a/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/input.data-36-angs b/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/other-input-data/input.data-36-angs similarity index 100% rename from examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/input.data-36-angs rename to examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/other-input-data/input.data-36-angs diff --git a/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/input.data-36p b/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/other-input-data/input.data-36p similarity index 100% rename from examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/input.data-36p rename to examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/other-input-data/input.data-36p diff --git a/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/input.data-36s b/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/other-input-data/input.data-36s similarity index 100% rename from examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/input.data-36s rename to examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/other-input-data/input.data-36s diff --git a/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/input.data-angs-p b/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/other-input-data/input.data-angs-p similarity index 100% rename from examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/input.data-angs-p rename to examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/other-input-data/input.data-angs-p diff --git a/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/input.data-h2o-192 b/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/other-input-data/input.data-h2o-192-neg similarity index 100% rename from examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/input.data-h2o-192 rename to examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/other-input-data/input.data-h2o-192-neg diff --git a/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/other-input-data/input.data-h2o-36-neg b/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/other-input-data/input.data-h2o-36-neg new file mode 100644 index 0000000000..bd01db0f18 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/other-input-data/input.data-h2o-36-neg @@ -0,0 +1,45 @@ +begin +comment 7.1142 +comment Values for ['energy', 'charge', 'force of atom'] were set to default values +lattice 13.443888628 0.0000000000 0.0000000000 +lattice 0.0000000000 13.443888628 0.0000000000 +lattice 0.0000000000 0.0000000000 13.443888628 +atom 1.028157 -6.568274 -4.947316 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.044122 -6.720650 -3.361233 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.047996 -5.677478 -6.265449 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.251244 5.001400 2.312966 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.259626 4.648046 0.754322 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.359080 6.656536 2.124205 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.540535 3.021270 -6.531319 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.590141 1.967284 5.664809 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.741625 2.058785 -4.917549 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.569516 -3.056007 -2.392633 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.235207 -4.267756 -1.824876 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.335205 -2.676073 -4.228884 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.890725 -5.173106 1.858287 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.656354 -5.899659 0.129630 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.043014 -6.575570 3.115652 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.788553 -1.404664 6.550375 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.692487 0.111246 5.426163 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.597987 -0.923507 -5.255119 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.899111 3.390998 -0.338161 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.010505 2.412931 -1.689022 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.624548 4.273846 0.742177 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.145157 -0.751897 4.443262 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.083604 -0.274158 6.270567 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.448676 -1.382278 3.899539 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.679192 0.153782 -3.318525 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.194004 1.271034 -3.486329 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 0.845229 1.209842 -2.955278 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.643573 -5.273281 6.161282 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.955633 -6.474485 -6.644906 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.727755 -3.665300 -6.293485 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.135483 3.730329 4.850404 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.581358 2.181925 3.919564 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.873600 4.214662 4.288767 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -0.747135 -3.943309 -0.127670 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.347789 -5.120547 1.223029 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.019919 -2.568933 -0.377034 H 0.000000 0.000000 99.999999 99.999999 99.999999 +energy 99.999999 +charge 0.0 +end diff --git a/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/other-input-data/input.data-h2o-768-neg b/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/other-input-data/input.data-h2o-768-neg new file mode 100644 index 0000000000..8adf89a330 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/other-input-data/input.data-h2o-768-neg @@ -0,0 +1,777 @@ +begin +comment 19.7309 +comment Values for ['energy', 'charge', 'force of atom'] were set to default values +lattice 3.72859974E+01 0.00000000E+00 0.00000000E+00 +lattice 0.00000000E+00 3.72859974E+01 0.00000000E+00 +lattice 0.00000000E+00 0.00000000E+00 3.72859974E+01 +atom 1.53938829E+01 1.54500532E+01 1.79583377E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.64321382E+01 1.39497977E+01 1.84505962E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.40701260E+01 1.49203894E+01 1.67181010E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.22632077E+00 -4.42312511E+00 -1.32033294E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.38315252E+00 -5.89155192E+00 -1.34799683E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.01645030E-02 -4.88948873E+00 -1.19303645E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.75489378E+00 1.80380482E+01 2.34471171E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.30761789E+00 1.79959470E+01 4.15130690E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.24890221E+00 1.64229522E+01 1.49707695E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.76548640E+00 1.31657522E+01 1.72147418E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.89489107E+00 1.46851903E+01 1.83308197E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.52537551E+00 1.16739211E+01 1.80911420E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.02265270E+01 1.55838004E+01 2.34035212E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.52879285E+00 1.67043305E+01 9.88079213E-01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.97402784E+00 1.42271698E+01 2.74267292E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.90439261E-01 8.60844142E+00 -9.01081513E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.05057057E+00 8.07631344E+00 -8.23945727E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.58745082E-01 9.81292829E+00 -1.04286483E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.19078100E+00 2.96370852E+00 -8.34428605E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.57978569E+00 3.95121136E+00 -8.36876556E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.10738361E+00 1.59020076E+00 -9.63950245E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.47978142E+01 -1.67523220E+01 -1.56200227E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.47954142E+01 -1.81384966E+01 -2.77644233E-01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.64241087E+01 -1.57960337E+01 -1.45361892E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.10724837E+01 -6.59508751E-01 6.82885797E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.11564348E+01 -2.49576319E+00 6.39046608E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.18007898E+01 3.59777400E-01 5.41404458E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.09210745E-01 5.75161392E+00 1.48050556E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.00835180E+00 4.85048101E+00 1.43558696E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.97444476E-01 6.06756857E+00 1.32372916E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.38275022E+01 4.02985232E+00 -1.40950761E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.56255369E+01 4.60899857E+00 -1.41473175E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.30548366E+01 4.52253415E+00 -1.24424066E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.48311100E+00 1.84011251E+01 -1.01638863E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.39987652E+00 1.69606114E+01 -1.07318511E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.40007683E+00 -1.75607185E+01 -9.36080375E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.02732237E+00 -1.71140288E+01 1.13119460E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.00919084E+00 -1.56313157E+01 1.07322574E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.10677063E+00 -1.80060627E+01 1.27004412E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.06561902E+01 5.65434972E+00 6.70337827E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.53148382E+00 5.59056012E+00 5.18613227E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.13814274E+01 3.93874106E+00 7.02240561E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.04359748E+00 -8.14057357E+00 1.23120382E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.07474583E+00 -9.95799689E+00 7.14418523E-01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.49855243E+00 -7.78867822E+00 2.38460761E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.69255163E+00 -3.57553003E+00 1.57600023E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.32734466E+00 -5.11805489E+00 1.66481017E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.83550414E+00 -2.44029973E+00 1.70041016E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.92621288E+00 -1.38730786E+01 -1.31138433E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.14368595E+00 -1.52138676E+01 -1.25742963E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.05732586E+00 -1.36179032E+01 -1.49816656E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.48746462E+00 -1.29437906E+01 -5.54675816E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.01020594E+00 -1.40286711E+01 -5.82127490E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.33882860E+00 -1.30807448E+01 -7.04106099E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.60290074E+00 -1.22110758E+01 -1.15599574E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.92453481E+00 -1.18753773E+01 -1.23608706E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.41924960E+00 -1.35681221E+01 -1.02577434E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.00884612E+00 -3.20082757E+00 4.56321240E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.85063069E+00 -5.07381451E+00 4.36839297E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.66861266E+00 -2.34584177E+00 3.54153008E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.75810592E+00 -1.76807445E+01 1.61965063E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.32624153E+00 -1.65593942E+01 1.67097370E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.13477220E+00 1.78303597E+01 1.60160242E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.44264141E+00 1.21632525E+01 -8.79160501E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.69199684E+00 1.12613637E+01 -7.31032429E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.71865521E+00 1.39053400E+01 -8.90135653E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.20933685E+01 1.06599432E+01 -1.45453468E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.11567484E+01 9.06899413E+00 -1.49486937E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.29518919E+01 1.12976634E+01 -1.61033315E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.37086989E+01 -6.23739259E+00 -6.15108124E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.47438833E+01 -4.65849050E+00 -6.23188404E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.22998551E+01 -6.00423062E+00 -4.91339944E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.27432926E+00 -5.64886195E+00 1.12744293E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.38144421E+00 -4.24829899E+00 1.18939306E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.73786774E-01 -5.01068443E+00 9.87707315E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.81980135E+01 9.20620715E+00 1.32091044E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.81336306E+01 9.50945906E+00 1.50732266E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.65877212E+01 8.39227376E+00 1.26473739E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.66580663E+01 9.08928412E+00 -1.32507691E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.79332516E+01 9.49384236E+00 -1.45854222E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.64215160E+01 1.05918885E+01 -1.21294812E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.55652887E+01 5.41082638E+00 1.76864023E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.56118817E+01 3.92760679E+00 -1.84294880E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.47026098E+01 6.85944697E+00 1.85398347E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.61641953E+00 -1.48919225E+01 -4.84819255E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.21197129E+00 -1.36696137E+01 -5.17153225E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.28966509E+00 -1.64924752E+01 -5.79820701E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.48212354E+00 3.56579605E+00 -2.91930751E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.00358961E-01 2.20521024E+00 -1.86635211E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.88016183E+00 2.83315868E+00 -3.95844146E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.68051518E+00 -1.81348457E+01 1.85289896E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.79617248E+00 1.77643611E+01 1.75983751E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.44105515E+00 -1.72212443E+01 -1.76614182E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.89182365E+00 1.01588086E+01 -1.57707756E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.06834486E+00 1.15561043E+01 -1.45108271E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.17100502E+00 9.39183495E+00 -1.56238116E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.55283623E+00 -9.07750357E+00 -2.88572897E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.73579463E+00 -8.98730316E+00 -2.37456372E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.44063712E+00 -1.03694942E+01 -1.83043975E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.49070611E+01 1.81972123E+00 -1.30513236E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.44941824E+01 1.99922442E+00 -1.48866370E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.63480397E+01 6.14737360E-01 -1.28447992E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.27561459E+00 7.97797209E+00 1.10574471E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.52664998E+00 6.99318478E+00 1.24858420E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.90133204E+00 8.88025018E+00 1.01256175E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.20568741E+01 1.35039603E+01 -3.86166858E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.24812934E+01 1.48855844E+01 -5.07906228E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.20882795E+01 1.41855694E+01 -2.09942904E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.19511251E+01 1.03381852E+01 1.19068866E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.16495248E+01 1.15598119E+01 1.33167564E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.10283283E+01 1.09177964E+01 1.03630087E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.38018302E+01 2.27077429E+00 -4.56877197E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.23023515E+01 1.17768866E+00 -4.92625714E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.32979726E+01 4.08846217E+00 -4.68369000E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.40194454E+01 1.70492396E+01 1.02046836E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.39914680E+01 1.65495676E+01 1.20269371E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.28170203E+01 1.59610143E+01 9.23463052E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.12504806E+00 1.11355079E+01 7.00860683E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.43506936E+00 9.51372795E+00 7.69038790E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.05603715E+00 1.24633202E+01 8.35144622E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.48583043E+01 5.04075753E+00 1.53855077E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.48734731E+01 6.58635131E+00 1.64726955E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.42909235E+01 5.50193764E+00 1.36429647E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.48598417E+00 8.59653236E+00 -1.85854868E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.85298938E+00 9.49573776E+00 1.77550183E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.29876184E+00 7.78720235E+00 1.74730088E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.75898808E+01 -2.76788754E+00 -1.35397536E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.79046449E+01 -3.76082901E+00 -1.19630322E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.63821190E+01 -3.70973649E+00 -1.46466852E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.09090620E+01 -5.60133723E-02 2.98558399E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.16158504E+00 3.62430575E-02 2.27222560E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.21490739E+01 -3.14191536E-01 1.58316531E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.26628123E+00 -6.07286547E+00 4.18031420E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.35429940E+00 -7.54451616E+00 4.93767864E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.41366325E+00 -4.46839161E+00 4.69970732E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.71991597E+00 1.85320850E+01 -6.09010923E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.11152708E+01 -1.77721940E+01 -5.27743061E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.05333208E+00 1.72547511E+01 -4.86734492E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.48744029E+01 6.46655968E+00 1.37224164E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.58120056E+01 8.08419170E+00 1.64653539E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.41203908E+01 6.46159537E+00 -3.60531400E-01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.52759659E+01 -6.94956234E+00 8.17843046E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.44150086E+01 -6.26491267E+00 6.64185067E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.71181711E+01 -7.17283915E+00 7.82137426E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.64563455E+01 1.41214264E+01 5.22805396E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.54777471E+01 1.53503777E+01 6.27833351E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.81364538E+01 1.38032778E+01 6.03246691E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.05237596E+00 -1.66859586E+01 -2.04425471E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.59343329E+00 -1.67889449E+01 -3.87450927E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.90779719E+00 -1.78084522E+01 -1.04374866E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.18732816E+00 -1.02604551E+01 1.83077329E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.68855116E+00 -1.14072033E+01 1.83563121E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.46767470E+00 -8.91022123E+00 1.70157026E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.12067752E+01 1.62750547E+01 -4.77130526E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.23724867E+01 1.67311722E+01 -6.18698037E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.07863432E+01 1.78260682E+01 -3.77698995E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.75178973E+01 3.62134455E+00 5.63442633E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.80241134E+01 2.54886072E+00 4.16317250E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.83826152E+01 4.84467577E+00 6.02836998E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.22587211E+00 2.44145057E-01 1.41532947E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.56505488E+00 1.46548829E+00 1.46880608E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.97690786E+00 -1.04715583E+00 1.29959036E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.74743486E+01 -5.77194171E-01 -7.84892458E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.74896667E+01 -2.46202024E+00 -7.98404189E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.76949835E+01 -7.34971185E-02 -6.04097635E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.62925214E+01 -1.75728392E+01 4.71456435E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.60387690E+01 -1.75607639E+01 6.58713743E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.80890368E+01 -1.71397329E+01 4.31957568E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.64159627E+00 -1.34663963E+01 -4.36251026E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.23346267E+00 -1.52280273E+01 -4.91127917E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.14266070E+01 -1.33962742E+01 -3.74616285E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.70016077E+00 -1.40879310E+01 1.81674491E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.37915110E+00 -1.44841159E+01 1.63478205E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.10511014E+01 -1.27729197E+01 1.82969407E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.39041854E+01 -9.61063122E+00 1.23525161E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.49158880E+01 -1.05940523E+01 2.49239570E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.20968475E+01 -1.01566222E+01 1.31580497E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.20986613E+00 1.49277064E+01 1.62826646E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.09438796E+00 1.49875313E+01 1.61559112E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.71387349E+00 1.41354255E+01 1.79250256E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.77827528E+00 -9.29887554E+00 1.59862648E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.09195808E+00 -9.76430375E+00 1.47100666E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.54354484E+00 -7.42379856E+00 1.59934817E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.37427789E+00 1.51684027E+01 3.82551245E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.78338549E+00 1.43327942E+01 4.41022395E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.45607052E+00 1.55787567E+01 5.31963387E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.33974693E+00 1.00717754E+01 4.50006153E-01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.08874933E+00 1.03920462E+01 2.15514006E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.68238223E+00 9.43721294E+00 -7.18634502E-01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.01268798E+01 4.66778040E+00 -1.58811961E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.70277277E+00 4.15662648E+00 -1.47490744E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.48916907E+00 4.85509950E+00 -1.76501800E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.25070201E+01 1.42454019E+01 -1.45792806E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.26631644E+01 1.31615381E+01 -1.61193866E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.11641203E+01 1.55455032E+01 -1.48575314E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.43965525E+00 7.83422440E+00 5.01124001E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.07772506E+00 6.57451406E+00 6.26704995E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.21891107E+00 9.00326379E+00 5.85634254E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.77539241E+01 -1.21351598E+00 1.37825248E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.81076619E+01 -4.32622562E-01 1.47482164E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.70460006E+01 -2.66328741E+00 1.47664315E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.62437646E+01 -1.27946553E+01 -1.76731667E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.64134507E+01 -1.11038437E+01 -1.68464701E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.73407865E+01 -1.40463041E+01 -1.67781924E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.65540387E+00 2.35039034E+00 -8.35633683E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.50430200E-01 1.84305935E+00 -1.00346385E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.15826338E+00 3.46627551E+00 -8.61571686E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.40757385E+01 -8.56738145E+00 1.67921518E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.55131228E+01 -8.86445207E+00 1.79824222E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.27118929E+01 -7.60595871E+00 1.76790891E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.53379092E+01 7.75081945E+00 8.47132856E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.57346705E+01 7.34605334E+00 6.66860731E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.44033679E+01 9.39101858E+00 8.55764180E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.71724913E+01 -1.41770335E+01 1.00658303E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.82580539E+01 -1.41284467E+01 1.16118776E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.66662280E+01 -1.24180121E+01 9.59613891E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.10890811E+01 -8.02482596E+00 -1.33992864E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.00107883E+01 -8.18134630E+00 -1.18553159E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.02523066E+01 -6.86806034E+00 -1.46373367E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.78049032E+01 -8.50102372E+00 1.37894299E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.67022310E+01 -9.78635118E+00 1.46279467E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.67506231E+01 -7.39747090E+00 1.26751018E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.26588294E+01 1.71339465E+01 1.35719904E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.09986048E+01 1.67647394E+01 1.27483363E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.35688251E+01 1.84648561E+01 1.25862658E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.01575378E+00 -1.12055431E+01 7.33462994E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.99315265E+00 -1.00485771E+01 5.84064648E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.19578948E+00 -1.26431541E+01 7.00018621E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.37444997E+01 1.83207210E+01 6.79230122E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.26177619E+01 -1.74597750E+01 6.98004173E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.31484196E+01 1.72646551E+01 5.34300033E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.46636228E+01 -1.40592620E+01 1.06514810E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.56463919E+01 -1.54836222E+01 9.89225332E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.37286015E+01 -1.31424991E+01 9.28900550E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.58732601E+00 1.23347451E+01 9.16304202E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.82550599E+00 1.16639906E+01 9.03211613E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.59770021E+00 1.12302758E+01 1.03164534E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.17689517E+01 6.75064599E+00 -9.80078491E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.28823216E+01 6.56846883E+00 -8.28477668E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.17042456E+01 5.10961348E+00 -1.07356079E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.04912784E+00 -9.07211596E+00 1.85114208E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.58379600E+00 -8.66745001E+00 1.67251477E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.03550142E+00 -1.05517640E+01 -1.81792901E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.45124991E-02 -1.27965904E+01 -8.68267931E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.53725630E+00 -1.38244181E+01 -8.57026895E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.10038942E+00 -1.30952049E+01 -7.14416823E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.04494477E+00 1.82603669E+00 -4.98323616E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.64489770E+00 2.18849372E+00 -6.19960563E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.38856840E+00 3.14321360E+00 -5.15870101E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.39947127E+01 -2.18948772E+00 -1.76541352E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.22023717E+01 -1.68349087E+00 -1.73339079E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.51382521E+01 -1.21840470E+00 -1.65050570E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.19094950E+00 -1.80402819E+01 1.30904409E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.39419183E+00 1.84887611E+01 1.15531091E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.99387413E+00 -1.81664192E+01 1.45472063E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.71682367E+00 -5.21670237E+00 -1.42215913E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.93261866E+00 -4.19658474E+00 -1.31957913E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.78700660E+00 -4.07970518E+00 -1.54106013E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.09430185E+01 8.20665730E+00 -5.02176578E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.14928457E+01 7.11458078E+00 -3.58088929E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.19684727E+01 7.79150336E+00 -6.55381022E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.71541496E+01 -9.65154001E+00 -5.41893519E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.66114694E+01 -8.03249258E+00 -4.60945778E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.59361474E+01 -1.10226969E+01 -4.96345450E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.59314911E+01 1.76392706E+00 6.61224622E-01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.55794314E+01 1.50209795E+00 -1.17686285E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.43634058E+01 2.37260785E+00 1.52243140E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.34199846E+01 -1.68843874E+01 -1.29507694E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.44781802E+01 -1.79033882E+01 -1.17621033E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.19444600E+01 -1.61605618E+01 -1.20180497E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.41026860E+01 -8.24069504E+00 -2.55746086E-01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.31381074E+01 -6.93923688E+00 -1.22881332E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.35278426E+01 -8.23538113E+00 1.54441837E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.43124191E+01 1.41227001E+01 5.10118719E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.59743520E+01 1.44451384E+01 4.26149873E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.39933389E+01 1.54578558E+01 6.39988258E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.72156394E+01 1.04762883E+01 1.81622580E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.84508230E+01 9.20177007E+00 1.75134243E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.72275636E+01 1.19945264E+01 1.70371434E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.31675313E+00 5.72087942E+00 1.83663919E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.48212307E+00 7.18074955E+00 1.71779072E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.96470472E+00 4.14553001E+00 1.73838439E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.46458405E+01 -1.26134665E+01 -8.73122637E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.58901874E+01 -1.25156826E+01 -1.01500649E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.43918160E+01 -1.08910964E+01 -7.99639314E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.60187690E+00 -1.27668064E+01 8.45797953E-01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.96761599E+00 -1.15237427E+01 4.45030504E-01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.18191968E+00 -1.25607375E+01 -3.83965894E-01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.52796602E+00 1.79814585E+01 -1.48839687E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.97944009E+00 1.67981309E+01 -1.51369936E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.90455253E+00 -1.76561761E+01 -1.57280224E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.58103257E+01 -1.78621449E+00 -1.70968701E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.68833651E+01 -3.50264518E-01 -1.64987888E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.40680530E+01 -1.60890905E+00 -1.63868603E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.28432383E+01 -4.59888854E+00 1.37440727E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.17652837E+01 -3.54076285E+00 1.26085343E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.17474938E+01 -5.77931164E+00 1.47325128E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.13947746E+01 -1.35267296E+01 4.36034652E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.14417475E+01 -1.53694582E+01 3.94416646E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.20801367E+01 -1.25346989E+01 2.90528007E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.29354809E+00 1.44041483E+01 -2.44621268E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.21708788E+00 1.60254011E+01 -1.47834976E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.39849820E+00 1.46134449E+01 -4.09731743E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.02817385E+00 -7.52765602E+00 -5.65463507E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.67003444E+00 -8.41069103E+00 -7.19714292E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.86266746E+00 -5.83901187E+00 -5.50242896E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.82131786E+01 1.62164108E+01 1.37586122E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.74686397E+01 1.52734904E+01 1.40885300E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.67887843E+01 1.49891603E+01 1.35688194E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.01076340E+00 2.96242917E-01 7.26546408E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.71892016E+00 8.87388936E-01 6.01937111E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.21335527E+00 -1.57710118E+00 7.12193182E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.37738082E+00 -1.67555610E+01 1.14791905E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.69338461E+00 -1.81462804E+01 1.27189907E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.35871033E+00 -1.74652004E+01 9.72786794E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.15474040E+01 3.71636565E+00 9.60335388E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.31292654E+01 3.96073558E+00 1.06078756E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.01177789E+01 3.30684121E+00 1.07693414E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.42576955E+00 -4.45302247E+00 -9.50673596E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.42302149E+00 -5.35561236E+00 -1.08340947E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.55953720E+00 -3.27485003E+00 -8.55934633E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.95116979E+00 -1.37435171E+01 1.86683966E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.72669529E+00 -1.51817593E+01 1.92325365E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.12500798E+00 -1.22439249E+01 1.06700363E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.64868849E+00 -3.89618065E+00 1.15758557E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.69110946E+00 -5.36351520E+00 1.08680134E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.46416091E+00 -2.76891744E+00 1.25230809E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.28276915E+01 1.00597397E+01 -5.99272219E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.11551649E+01 1.07946221E+01 -5.50933213E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.41091923E+01 1.04875038E+01 -4.67142001E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.33039664E-01 -2.37737752E+00 -8.35036530E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.73866056E-01 -2.78832681E+00 -6.95553009E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.37841986E-01 -1.08089689E+00 -9.48876089E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.29898319E+01 9.05668824E+00 6.63532167E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.16723035E+01 1.03275971E+01 7.10433847E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.46679805E+01 9.61378139E+00 7.30205107E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.70149728E+00 1.35917494E+01 -5.95025059E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.90051458E+00 1.30634670E+01 -5.73015797E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.80608796E+00 1.54784293E+01 -5.97396099E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.31469223E+00 1.25404116E+00 -1.23077863E-01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.97961127E+00 8.80689857E-01 1.60595541E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.45709522E+00 1.58694098E+00 -2.52448514E-02 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.42847760E+00 -2.29276881E+00 -1.68695833E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.62457787E+00 -8.31878231E-01 -1.69483773E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.03681714E+00 -2.03566023E+00 -1.81218783E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.75446936E+01 -1.69017332E+01 -6.11054850E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.60748042E+01 -1.57526815E+01 -6.41082788E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.70586107E+01 -1.82326749E+01 -4.86019798E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.93897618E+00 1.26371467E+01 1.08629376E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.68446849E-02 1.22365077E+01 1.09937274E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.90944503E+00 1.15338206E+01 1.20511823E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.15821606E+00 1.29171512E+01 6.28168399E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.41947069E+00 1.31226268E+01 8.14194929E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.65129812E+00 1.20362950E+01 5.52944638E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.20211211E+00 8.03093922E-01 -1.25793381E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.07388412E+01 6.60544321E-01 -1.14888300E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.48961693E+00 2.11994391E+00 -1.39038433E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.43738655E+01 4.33732021E+00 1.26239224E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.39528742E+01 3.56882528E+00 1.09496326E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.59483815E+01 5.37011979E+00 1.24648849E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.24125962E+01 -2.89588247E+00 2.04993711E-01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.13011689E+01 -1.76596041E+00 1.23410644E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.16211751E+01 -3.18760138E+00 -1.48604662E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.10221072E+00 -3.34452802E+00 -2.67729218E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.19641735E+00 -2.84531340E+00 -4.49744993E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.91711354E-01 -3.45340081E+00 -2.14691408E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.54346744E+00 -1.19111781E+01 1.48013140E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.19863699E+00 -1.24874293E+01 1.55080054E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.67535182E+00 -1.07982126E+01 1.60577947E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.78731923E+01 5.88285351E+00 -8.66185075E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.85817734E+01 6.88320083E+00 -7.29075806E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.66550181E+01 4.65702785E+00 -7.89734692E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.03358136E+01 1.33328777E+01 1.82645451E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.55403998E+00 1.37870847E+01 -1.85854263E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.04117409E+01 1.15213522E+01 1.77319353E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.06497274E+01 -6.45591863E+00 5.68718371E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.23664113E+01 -6.75713153E+00 4.95688771E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.04072604E+01 -7.55918232E+00 7.20213747E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.70561012E-01 1.10783154E+01 -1.77898516E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.52773240E-01 1.23135519E+01 1.81179572E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.10312574E+00 9.82435924E+00 -1.84033531E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.68023223E+01 -1.66739418E+00 6.10728117E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.57640198E+01 -2.32712214E-01 6.76658394E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.85262533E+01 -1.60391072E+00 6.87870517E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.41528464E+00 1.13905775E+01 -1.35793566E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.03053112E+00 1.26258310E+01 -1.32220528E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.59047319E+00 1.21172943E+01 -1.48684956E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.25796683E+00 -9.95897955E+00 9.96487739E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.02066108E+00 -1.00637781E+01 8.54039238E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.92742160E+00 -8.39485323E+00 1.09725058E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.41704138E+00 7.10753966E+00 7.60692436E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.33955040E-02 8.29351667E+00 8.22814159E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.00403716E+00 8.07188014E+00 7.25684315E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.10962829E-01 -1.00489513E+01 -1.37219005E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.79610823E-02 -9.18521985E+00 -1.20412744E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.46644449E+00 -9.62228327E+00 -1.46710079E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.47450795E+00 1.49586185E+00 8.22386892E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.80547072E-02 5.15275404E-01 8.70347197E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.21214215E+00 3.32218201E+00 8.63225764E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.57881201E+00 7.48558316E-02 1.15732516E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.88266564E+00 -6.96672105E-01 1.18877304E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.40788817E+00 1.48569135E+00 1.03277029E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.76074344E+01 -1.23570534E+01 -1.62569738E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.67753842E+01 -1.28706639E+01 -3.24278138E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.81112845E+01 -1.39004475E+01 -6.58673492E-01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.77193344E+00 -1.83366797E+01 8.33421948E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.38203609E+00 1.77009022E+01 8.04975523E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.43538565E+00 1.81373722E+01 7.95359651E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.85022023E+00 -2.43547904E-01 -1.80175277E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.58248044E+00 -1.62473362E+00 -1.82546524E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.01552929E+00 -1.96085542E-01 1.77814877E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.71838655E+01 -1.13223640E+01 5.53209389E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.79318626E+01 -1.25168751E+01 4.27324337E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.85675325E+01 -1.03593898E+01 6.38603278E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.56925118E+00 -9.00291419E+00 -1.05772016E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.88436340E+00 -7.62237476E+00 -1.16708654E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.21461722E+00 -1.04068125E+01 -1.16651528E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.71021270E-01 9.49933580E+00 8.10488421E-01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.72983553E-01 8.42493011E+00 1.74278103E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.45578454E+00 1.04262975E+01 2.04947602E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.82638459E+01 -6.09445560E+00 3.17679970E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.73163712E+01 -5.76703409E+00 2.43217958E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.69674484E+01 -5.07544912E+00 2.25373652E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.11080804E+01 -6.07352688E+00 -6.63041027E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.29848657E+01 -5.86167724E+00 -6.56824395E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.06664382E+01 -7.40929680E+00 -7.89205191E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.31081609E+01 1.17712023E+01 -8.78517050E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.31530514E+01 1.20129852E+01 -1.06588283E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.13205291E+01 1.15236709E+01 -8.22466828E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.67720016E+01 1.59363817E+01 -1.44044790E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.73417862E+01 1.54582527E+01 -1.61416608E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.54282004E+01 1.72596020E+01 -1.45242499E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.69327568E+01 1.50032576E+01 -8.92151802E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.81642630E+01 1.51723371E+01 -7.49818763E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.70043019E+01 1.32451963E+01 -9.61084287E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.58976102E+01 -1.75384349E+00 -4.45470810E-01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.50818684E+01 -2.96818528E+00 7.50774964E-01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.54241148E+01 1.27480925E-02 2.99427106E-02 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.02926220E+01 8.45863716E+00 1.22651749E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.14629011E+01 9.69779672E+00 1.14490910E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.22895945E+00 7.63045523E+00 1.09408642E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.55447084E+00 -9.99843892E+00 2.42931097E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.72777235E+00 -8.31408823E+00 2.20437876E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.93162278E+00 -1.11883409E+01 1.09992832E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.66968485E+00 1.11157962E+01 -1.23430108E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.27449169E+00 9.40522177E+00 -1.76270063E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.08858611E+00 1.23752552E+01 -2.57942137E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.92879157E+00 5.71710185E-01 -1.78708963E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.30050527E+00 -2.70839329E-01 -1.83290037E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.68413400E+00 -2.91786943E-01 -1.63692651E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.43333819E+01 -1.20707296E+01 -7.98548753E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.39033974E+01 -1.03128043E+01 -7.44154309E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.59664945E+01 -1.20542153E+01 -8.93613883E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.84059420E+01 7.08254237E+00 -3.44603088E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.80188070E+01 6.54990227E+00 -5.04157389E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.79897506E+01 8.58328727E+00 -2.72053856E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.28542486E+00 -4.26761010E+00 1.03393228E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.47145139E+00 -2.88863915E+00 1.16179569E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.48557938E+00 -3.57219844E+00 8.77480724E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.13430754E+01 1.16007075E+00 -9.07354648E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.21963662E+01 2.14758304E+00 -1.04402134E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.81248042E+00 2.09688925E+00 -8.48133088E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.12971249E+01 9.18091127E+00 -1.30181759E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.15819671E+01 8.78580166E+00 -1.11923018E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.65591472E+00 1.00965535E+01 -1.32158980E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.82724479E+01 1.66238263E+01 -8.87681843E-01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.74279539E+01 1.70682993E+01 7.43372907E-01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.75668960E+01 1.54556808E+01 -5.50140851E-01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.75423796E+00 -1.02634768E+01 1.32729053E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.31112285E+00 -9.43693893E+00 1.25917252E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.43128227E+00 -1.03226233E+01 1.19248125E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.99517277E+00 6.37087151E+00 -1.13054491E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.86433569E+00 7.61025784E+00 -1.27259657E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.09799694E+00 4.77581793E+00 -1.17765597E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.76792494E-02 -1.78976850E+01 -1.06213116E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.41210313E-01 -1.63449821E+01 -1.16616946E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.05311792E+00 1.79892989E+01 -1.12726340E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.37161755E+00 8.09813788E+00 -5.08115610E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.92020088E+00 7.66483124E+00 -4.08858312E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.94898448E+00 8.47567493E+00 -3.89598034E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.84918829E+01 -1.48045605E+01 -1.14103799E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.80674542E+01 -1.52534649E+01 -1.30960950E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.73941675E+01 -1.43808971E+01 -1.02137335E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.20374421E+00 -1.26955959E+01 2.92357829E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.93382399E-01 -1.32071051E+01 1.29485546E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.21195129E+00 -1.08106999E+01 3.05834033E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.76163963E+00 1.34033815E+01 -1.11570395E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.05704539E+00 1.40999194E+01 -1.28886976E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.48899899E+00 1.45820812E+01 -9.87147389E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.49149356E+01 -4.04392700E+00 1.30832846E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.65335125E+01 -3.07924448E+00 1.32270492E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.34923082E+01 -2.98908754E+00 1.37424569E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.30776796E+01 -9.47881526E+00 -1.27264513E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.38421721E+01 -1.03695415E+01 -1.42074033E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.44351531E+01 -8.59389431E+00 -1.17542118E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.01557851E+01 3.17954737E+00 -1.41240210E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.13605327E+01 3.41153960E+00 -2.84969945E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.37317390E+00 1.46269905E+00 -1.51736127E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.63958497E+00 1.64611776E+01 6.31799130E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.21019951E-01 1.57931896E+01 6.15948485E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.48038649E+00 1.64284853E+01 4.62593619E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.12305441E+01 -1.75652595E+01 -1.21069046E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.27024065E+01 -1.63801197E+01 -1.21182468E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.16288814E+01 1.82320739E+01 -1.10130461E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.54248253E+01 -1.75550021E+01 -1.59694614E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.52960556E+01 -1.57844213E+01 -1.66171688E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.66346998E+01 -1.85320207E+01 -1.70431017E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.14785688E+01 1.05604529E+01 1.88498481E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.17445837E+01 1.18261669E+01 3.26276146E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.67343060E+00 1.06059689E+01 1.32778394E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.18197039E+00 -1.24612321E+00 1.88150582E-01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.93104460E+00 -9.19744827E-01 -1.51579468E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.56694311E+00 -1.42461540E+00 1.46135734E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.20960671E+01 9.84803751E+00 1.79323691E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.09642817E+01 9.10525042E+00 -1.80350624E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.38959386E+01 9.45513321E+00 1.83532621E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.52575014E+01 -5.84867026E+00 7.63097302E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.45017716E+01 -6.48390170E+00 6.01963378E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.39132315E+01 -5.03150165E+00 8.67798901E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.04973940E+00 6.86487426E+00 2.90520071E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.93481720E+00 7.99260613E+00 1.67397043E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.09340302E+00 5.31842444E+00 3.20573330E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.53849289E+00 1.63929396E+00 1.25315129E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.80237574E+00 2.59953750E+00 1.15060379E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.12499853E+00 1.06785022E+00 1.14150230E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.83966492E+00 -1.75647020E+01 -4.21114130E-01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.78340360E+00 -1.60019685E+01 6.70285859E-02 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.81811299E+00 -1.81688040E+01 1.04944996E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.46297325E+01 -1.13367713E+01 -1.81094213E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.59756087E+01 -1.19659840E+01 -1.69416140E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.35047540E+01 -1.01332350E+01 -1.71836860E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.62941927E+00 -2.62904180E+00 -2.07488339E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.84874356E+00 -2.13243311E+00 -1.68291828E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.91203348E+00 -2.53944421E+00 -3.94120715E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.34048211E+00 1.16722979E+01 -1.12347374E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.45435134E+00 1.33866593E+01 -1.04479330E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.26384765E+00 1.04229016E+01 -1.01588786E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.46535411E+01 1.21857100E+01 -7.34455290E-01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.54246987E+01 1.08775924E+01 3.90356948E-01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.36623174E+01 1.13363405E+01 -2.10087846E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.36373258E+01 1.24713005E+01 1.30916201E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.30976257E+01 1.07237612E+01 1.35669052E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.24274268E+01 1.37250639E+01 1.38232541E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.06753078E+00 2.60190344E+00 5.80007217E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.89183310E+00 1.40926326E+00 4.58796403E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.55782629E+00 4.17581665E+00 4.88680154E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.59007903E+00 -8.84429058E+00 -7.61874649E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.69246668E+00 -7.30714199E+00 -8.25320314E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.18322627E+00 -8.54227266E+00 -5.85012534E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.58551763E+00 -1.63541662E+01 -1.73957341E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.11685003E+00 -1.79860996E+01 -1.66048213E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.26262618E+00 -1.55355727E+01 -1.63229214E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.21130273E+01 -9.63051302E+00 1.01013950E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.09219235E+01 -8.90170613E+00 1.13746490E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.36384407E+01 -1.03125946E+01 1.09839727E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.03247512E+01 -5.79262854E+00 -1.50958353E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.76038445E+00 -6.66565366E+00 -1.66739305E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.27198095E+00 -4.24780388E+00 -1.48197029E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.72526629E+01 -6.73634076E+00 -1.11943918E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.81517171E+01 -5.71764231E+00 -1.25077930E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.80828971E+01 -6.47492550E+00 -9.51705954E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.46806737E+00 6.58243957E+00 -4.13406315E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.48975386E+00 4.96090526E+00 -5.10422776E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.30120227E+00 7.93777950E+00 -5.15386709E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.49192657E+00 8.18100237E-01 1.35360025E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.29131325E+00 2.69319422E+00 1.36578388E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.01357200E+01 3.08461886E-01 1.43165614E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.91045225E+00 -6.61746943E+00 -1.80285675E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.44822186E+00 -7.81420275E+00 -1.80564031E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.41579187E+00 -5.03973708E+00 -1.71136169E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.04280450E-01 -1.24654537E+01 -2.38246844E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.89620175E-01 -1.36833180E+01 -3.19639239E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.21215727E+00 -1.13919494E+01 -3.71137299E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.42628951E+01 -1.63974976E+01 -5.01334894E-01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.49123316E+01 -1.76313621E+01 7.74154656E-01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.55286847E+01 -1.50150930E+01 -7.41740184E-01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.28960911E+00 9.06028816E+00 1.42604592E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.45262295E+00 1.02929414E+01 1.54228222E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.39508189E+00 9.99247873E+00 1.30438989E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.06317504E+00 -9.78811240E+00 9.05966644E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.59356447E+00 -9.96552367E+00 7.25459626E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.36455762E+00 -1.05782296E+01 1.01791232E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.24095205E+00 -6.19066722E+00 -2.36123170E-01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.60361585E+00 -6.22252234E+00 7.06840722E-01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.58236131E+00 -7.90110937E+00 -9.63372934E-01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.84152923E+01 -1.50431800E+01 1.51906051E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.85526830E+01 -1.52185560E+01 1.33360902E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.73880183E+01 -1.57155899E+01 1.61501986E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.68165933E+00 4.79257413E+00 2.49030566E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.38251041E+00 5.09092976E+00 1.15080542E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.40590782E+00 4.84812452E+00 1.71897615E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.15554627E+00 -2.30166753E-01 -1.19971040E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.96052315E+00 -1.69404310E+00 -1.20040620E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.92650311E+00 -8.63638858E-01 -1.18140935E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.10928096E+01 -1.34519304E+01 1.61573776E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.13581366E+01 -1.53220337E+01 1.62155170E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.62685452E+00 -1.29892688E+01 1.72564631E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.54486843E+00 7.04666970E+00 -5.78842012E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.10702456E+00 5.84784634E+00 -4.39479812E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.22683737E+00 6.95064326E+00 -7.13921147E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.63887774E-01 5.90956101E+00 -1.53978495E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.46835272E+00 5.09733026E+00 -1.53194542E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.81294349E-01 4.69130371E+00 -1.61302676E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.17047330E+00 1.49017113E+01 -6.55623852E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.58000442E-01 1.62582474E+01 -6.04556649E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.64268373E+00 1.38759264E+01 -5.04103154E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.07965421E+01 1.76916709E+01 -1.82966138E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.12585650E+01 -1.84071476E+01 -1.69007600E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.16067924E+01 1.82646339E+01 1.73811095E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.81825630E+00 1.28983975E+01 4.08764392E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.13779954E+00 1.42510314E+01 5.36801274E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.72885902E+00 1.36701466E+01 2.36500737E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.92378498E+00 -1.73924819E+01 -9.30912541E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.56530433E+00 -1.73246539E+01 -7.99725863E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.21510288E+00 -1.60608580E+01 -8.94809512E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.10457996E+00 -1.36405289E+01 -1.64572961E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.34743205E+00 -1.50589157E+01 -1.63366295E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -6.60090031E+00 -1.42037051E+01 -1.74537109E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.69895072E+00 -2.87713260E+00 6.89325228E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.02624522E+00 -1.53261703E+00 6.85284427E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.97862263E+00 -3.99345997E+00 8.39213959E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.81532384E+01 2.27652095E+00 -1.72407142E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.72499606E+01 3.91277811E+00 -1.75196831E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.79196058E+01 1.97703526E+00 1.86275124E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.73558401E+01 -6.80194449E+00 -1.77302421E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.82808705E+01 -7.02081068E+00 -1.60970009E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.68064494E+01 -8.49145981E+00 -1.83742721E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.73761255E+00 -1.54314601E+01 6.58839221E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.36930642E+00 -1.62818879E+01 8.15325553E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.06726283E+00 -1.61688483E+01 6.10130396E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.03054004E+01 -1.17091589E+00 -1.73250149E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.15204678E+01 1.22412679E-01 -1.66754120E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.24196832E+00 -1.80844523E+00 -1.58989255E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.44555986E+00 3.87709819E+00 1.61592730E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.05235995E+01 3.36657167E+00 1.76249673E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.35475852E+00 2.45466354E+00 1.49185072E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.12330329E+01 -7.17597421E+00 4.33140914E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.18081729E+01 -8.74585852E+00 3.45064748E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.04537854E+01 -5.99858601E+00 3.07538566E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.03172206E+01 -1.47667887E+01 4.64046818E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.12353440E+01 -1.33668304E+01 5.51695907E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.49988988E+00 -1.42934141E+01 4.43002450E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.56187109E+00 -9.65647975E+00 -7.94654405E-01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.79092668E+00 -9.33284714E+00 -2.64231712E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.21895044E+00 -1.09624808E+01 -5.45682987E-01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.07231092E+01 -1.38012388E+01 -3.76578766E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.08082773E+01 -1.50623777E+01 -2.36103139E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.17901261E+01 -1.23029221E+01 -3.33266999E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.44345368E+00 1.15063535E+00 -1.28363389E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.03102324E+00 2.15605091E+00 -1.20845114E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.79270192E+00 -5.36068061E-01 -1.33864458E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.17977114E+00 -2.82322439E+00 1.61485129E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.27030028E-02 -2.02845660E+00 1.49671299E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.85571067E+00 -2.97808366E+00 1.52892620E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.64249005E+01 -1.47849092E+01 4.44517444E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.77495758E+01 -1.60728464E+01 4.04829415E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.64259228E+01 -1.34480943E+01 3.10951412E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.69053498E+00 1.68132657E+01 -1.45591455E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -4.84098891E+00 1.67255162E+01 -1.60557482E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.47851905E+00 1.86156921E+01 -1.40324808E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.85015451E+01 1.00848769E+01 2.72636647E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.80984533E+01 1.17270697E+01 3.57004037E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.69058566E+01 9.11175675E+00 2.44730117E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.20802028E+01 -1.36173476E+00 -8.27182072E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.18416438E+01 -2.35132009E+00 -6.67969244E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.34010080E+01 -2.19245837E+00 -9.33785681E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.04899973E-01 1.45403976E+01 -1.18303848E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.93203710E-01 1.38644444E+01 3.36025432E-01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.42865902E+00 1.51325584E+01 -6.83978815E-01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.65867987E+00 3.07875126E+00 -1.47853533E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.90039245E+00 1.78123696E+00 -1.53732906E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.49930037E+00 2.99127017E+00 -1.29043936E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 4.80383501E+00 -4.79578288E+00 1.55134043E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.91820163E+00 -3.94952384E+00 1.69523495E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.64961556E+00 -4.39755334E+00 1.55880391E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.85040959E+00 -1.35682488E+01 -1.30855466E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.11303011E+00 -1.47592430E+01 -1.23382940E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.14822516E+00 -1.24599508E+01 -1.17255182E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.61401879E+00 -2.81669916E+00 -7.23358629E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.88517748E+00 -4.32734434E+00 -6.13109361E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.56977424E+00 -1.34518076E+00 -6.53199523E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.62528006E+00 4.18954362E+00 1.05659728E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.91425509E+00 2.69025570E+00 9.45255563E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.70357708E+00 3.65396311E+00 1.23765213E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.12467580E+01 4.05374790E+00 3.99987937E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.11034393E+01 5.93801462E+00 3.99185370E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 9.92681641E+00 3.32651326E+00 5.14003429E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.45594517E+01 1.67723380E+01 1.78018117E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.27176282E+01 1.67775404E+01 1.73790572E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.48461269E+01 1.57357457E+01 -1.79302809E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.49001485E+01 3.27471586E+00 -5.12280377E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.52136786E+01 4.22147811E+00 -6.72792203E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.61386769E+01 3.83377055E+00 -3.80957450E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.62188844E+01 2.39749554E-02 8.62921896E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.56297302E+01 -1.31121293E+00 9.82973362E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.72840985E+01 1.27939372E+00 9.55674757E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.35619361E+00 -1.11624044E+00 -2.95196009E-01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.24469410E+00 2.56966849E-01 9.98223263E-01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.36983783E+00 -2.61702125E+00 2.92873536E-01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.17143027E+01 -3.00548469E+00 -1.21018647E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.20404278E+01 -4.11596903E+00 -1.06080343E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.04179562E+01 -3.81217476E+00 -1.32153292E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.24416647E+00 -1.85615515E+01 7.97712360E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.27589915E+00 -1.70544514E+01 7.37531764E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.52008310E+00 -1.80188826E+01 9.26110558E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.49238696E+00 -8.40248584E+00 -1.32855325E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.11913014E+00 -1.01887230E+01 -1.37765552E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.11570785E+00 -8.16215236E+00 -1.14493895E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.10532648E+00 1.78603497E+01 1.25912452E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.60051410E+00 1.73023551E+01 2.99535576E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.50651235E+00 1.69909717E+01 7.50160803E-01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.66618916E+00 4.83656317E+00 1.19111517E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.55666631E+00 3.33017177E+00 5.53954319E-02 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -8.19064187E+00 5.97359249E+00 8.73323704E-01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.83233969E+01 1.20012935E+01 -4.93268220E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.79162969E+01 1.34521912E+01 -3.79240256E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.72740111E+01 1.12904806E+01 -4.46926655E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.10786574E+01 -6.87584601E+00 1.12414743E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.12994209E+01 -5.11367261E+00 1.18872863E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.27544703E+01 -7.74848753E+00 1.12066391E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 2.14657582E+00 -1.35537262E+01 1.34362193E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.71909134E-01 -1.24440223E+01 1.30300472E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 3.43229257E+00 -1.34223940E+01 1.20575412E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.69818908E+00 1.61143089E+01 -2.27826705E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.11769505E+00 1.71676763E+01 -3.79005363E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 5.48911395E+00 1.70544873E+01 -1.17135052E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.57360613E+01 1.69171080E+01 -1.14719548E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.43892478E+01 1.81264647E+01 -1.20147389E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.52723074E+01 1.51696348E+01 -1.20218027E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.33303492E+01 -1.31732884E+01 1.45817996E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.18594526E+01 -1.43494464E+01 1.47372881E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.45595046E+01 -1.38647392E+01 1.33239676E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.68117520E+01 -4.43949203E+00 -3.80848224E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.52761095E+01 -5.48071412E+00 -4.16725997E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.74063222E+01 -4.78006981E+00 -2.04735764E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -3.11212761E+00 1.47275485E+01 1.09483362E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -2.89956176E+00 1.51896394E+01 1.27683220E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.42199435E+00 1.43470162E+01 1.01935437E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.78363313E+01 1.24756507E+01 9.14811697E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.84656762E+01 1.13170426E+01 1.05018601E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.71793661E+01 1.14543633E+01 7.70020880E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 8.20733760E+00 1.46349954E+01 1.26394994E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 6.81983075E+00 1.33802323E+01 1.23721825E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 7.60684499E+00 1.60004680E+01 1.37996533E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.77186612E+00 5.23108130E+00 -1.31159598E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -5.95766777E+00 6.39173030E+00 -1.45956343E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -7.19018306E+00 5.52561023E+00 -1.19024136E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.62406239E+01 6.72012691E+00 -1.46220451E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.65789510E+01 8.45757513E+00 -1.39603253E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.46975755E+01 6.01765146E+00 -1.37874211E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.62243779E+01 -9.66838881E+00 -1.32079384E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.71818700E+01 -8.13847976E+00 -1.26478935E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.50962530E+01 -1.02524880E+01 -1.18089288E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.11437282E+01 1.39886202E+01 -1.02036953E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -9.45291278E+00 1.33178204E+01 -9.69160598E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.11270344E+01 1.58759899E+01 -1.01108606E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.70887556E+01 4.92492299E+00 9.93842500E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.60031193E+01 6.45964517E+00 1.01309994E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.83905672E+01 5.23757440E+00 8.60478291E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.46771041E+01 -1.74730428E+01 -6.52529048E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.42355696E+01 1.80415234E+01 -6.03698713E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.34984385E+01 -1.62707366E+01 -5.66722442E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.39353054E+01 4.46249378E-01 1.59040145E+01 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.49418226E+01 1.22979786E+00 1.72983036E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom -1.50874563E+01 -1.97022847E-02 1.44804611E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.56761343E+01 -5.27045185E+00 -8.85312316E+00 O 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.75416833E+01 -5.52403042E+00 -8.69036294E+00 H 0.000000 0.000000 99.999999 99.999999 99.999999 +atom 1.53153667E+01 -4.20548913E+00 -1.03719263E+01 H 0.000000 0.000000 99.999999 99.999999 99.999999 +energy 99.999999 +charge 0.0 +end diff --git a/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/output.data b/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/output.data deleted file mode 100644 index b0e1201590..0000000000 --- a/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/output.data +++ /dev/null @@ -1,200 +0,0 @@ -begin -comment Values for ['energy', 'charge', 'force of atom'] were set to default values -lattice 2.3488727120000000E+01 0.0000000000000000E+00 0.0000000000000000E+00 -lattice 0.0000000000000000E+00 2.3488727120000000E+01 0.0000000000000000E+00 -lattice 0.0000000000000000E+00 0.0000000000000000E+00 2.3488727120000000E+01 -atom 2.0304918120000000E+01 1.2036463120000002E+01 1.9531799999999999E-01 O -1.9874341297626835E-01 0.0000000000000000E+00 -6.8143641576833960E-02 1.5785749325139879E+00 6.4527144402993675E-01 -atom 1.9700255120000001E+01 1.0286042000000000E+01 5.7179300000000000E-01 H 1.0205045036816054E-01 0.0000000000000000E+00 -7.0331104616991302E-01 -2.0069761595936155E+00 -1.2539887858340659E+00 -atom 2.1009248119999999E+01 1.2811504120000000E+01 1.7683070000000001E+00 H 1.1418086437025522E-01 0.0000000000000000E+00 9.8941775825809930E-01 -1.7147896607753057E+00 -3.9271208251647813E+00 -atom 1.8042954119999997E+01 2.2429598120000001E+01 2.3451588120000000E+01 O -2.0905925808043530E-01 0.0000000000000000E+00 -1.2143715372853221E+00 7.9060508479696567E-01 -9.7151741241838219E-01 -atom 1.7360224120000002E+01 2.0772076120000001E+01 2.2853624119999999E+01 H 1.2961188362079337E-01 0.0000000000000000E+00 -1.5848502063210963E+00 -2.2342466561854755E+00 4.9505756646111559E-01 -atom 1.9389503120000001E+01 2.3021133119999998E+01 2.2265014120000000E+01 H 1.5517599121637010E-01 0.0000000000000000E+00 1.6399205295247483E+00 1.7092292949374568E+00 -1.1145139750549591E+00 -atom 1.9462741120000000E+01 2.0739459999999998E+00 1.0249672000000000E+01 O -2.4478628432640545E-01 0.0000000000000000E+00 9.4312353115325165E-01 1.1934723173587229E+00 1.0266499715594504E+00 -atom 1.8372006119999998E+01 7.7177700000000005E-01 9.4215920000000004E+00 H 1.2672630386508874E-01 0.0000000000000000E+00 -9.8519726711183986E-01 -2.7114836880870441E+00 7.9172352843343918E-01 -atom 1.9313683120000000E+01 3.7084700000000002E+00 9.3130959999999998E+00 H 1.0669735766844296E-01 0.0000000000000000E+00 4.5613557497830698E-01 -1.8178420080799025E+00 4.8653017898198625E-01 -atom 2.1432401120000002E+01 1.7878873120000002E+01 1.8130218119999999E+01 O -3.0896231703263838E-01 0.0000000000000000E+00 -1.3169645037320432E+00 2.9620186146492808E+00 -3.0413313797536001E+00 -atom 2.2548154120000000E+01 1.6763768120000002E+01 1.9170746120000000E+01 H 9.3515281654655058E-02 0.0000000000000000E+00 1.4737804606221132E+00 -2.8526489853694406E+00 3.6219059577540298E+00 -atom 1.9686842120000001E+01 1.7875235119999999E+01 1.8854149119999999E+01 H 1.4495869942905723E-01 0.0000000000000000E+00 1.2137627455635456E+00 -1.0313638069326565E+00 6.3146564773024083E-01 -atom 1.4613290120000000E+01 3.4009399999999999E+00 1.5759029119999999E+01 O -2.7135039128736105E-01 0.0000000000000000E+00 4.1256503826314649E-02 -4.9205457432406124E-01 -2.3894786839343393E-01 -atom 1.3534810120000000E+01 2.8324080000000000E+00 1.7202884120000000E+01 H 1.1792571054148257E-01 0.0000000000000000E+00 1.7422690964322848E-01 -5.1361089675442770E-02 -4.9084847995844855E-01 -atom 1.6277749119999999E+01 2.5087079999999999E+00 1.5826587120000003E+01 H 1.1043550410706141E-01 0.0000000000000000E+00 -1.7934045060712847E-01 1.0878304810562527E+00 4.1122335890385969E-01 -atom 1.5712555120000001E+01 8.9952930000000002E+00 1.6714936120000001E+01 O -2.5776971234720708E-01 0.0000000000000000E+00 -1.3737180913463209E+00 -1.9410857456975597E+00 2.3421041460510721E+00 -atom 1.4770154120000001E+01 9.7323880000000003E+00 1.5252188120000000E+01 H 1.1819639767028886E-01 0.0000000000000000E+00 -1.2041450556081301E+00 7.2564165562501470E-01 -1.5351163268027224E+00 -atom 1.7569825120000001E+01 9.0877780000000001E+00 1.6378693120000001E+01 H 1.2571521858511708E-01 0.0000000000000000E+00 8.9290908751363307E-01 6.0851081957405107E-01 -8.0444977076878244E-01 -atom 1.8849124120000003E+01 1.3219122119999998E+01 1.6356680120000000E+01 O -2.7318599428374024E-01 0.0000000000000000E+00 -1.2389140661671989E+00 -2.0126597456068982E+00 2.3821247143415443E+00 -atom 1.7889436119999999E+01 1.3965834119999998E+01 1.4910138120000001E+01 H 1.3513036050656788E-01 0.0000000000000000E+00 4.6261147159671140E-01 8.3755553776125014E-01 -1.8969730368640285E+00 -atom 2.0651201120000000E+01 1.3782003120000002E+01 1.6274526120000001E+01 H 1.4211510244730033E-01 0.0000000000000000E+00 1.0674341330006920E+00 1.3504143437317140E+00 -9.7478695486775258E-01 -atom 6.2434979999999989E+00 1.1834809119999999E+01 9.2146489999999996E+00 O -2.3854053046989063E-01 0.0000000000000000E+00 1.1644593963265342E+00 -4.1534072455112275E-01 1.6254924838486691E+00 -atom 5.1173880000000000E+00 1.2339356120000000E+01 1.0645863000000000E+01 H 1.1786122165756104E-01 0.0000000000000000E+00 -1.4999087561189277E+00 1.2711532326002410E+00 8.0609075362722449E-01 -atom 7.6629940000000003E+00 1.0775380999999999E+01 9.8733350000000009E+00 H 1.3503949816705221E-01 0.0000000000000000E+00 -7.1982102237136372E-02 -1.2504703959817273E-01 -9.7040658179308248E-01 -atom 1.1668059000000000E+01 8.4650429999999997E+00 6.4053649999999998E+00 O -2.2929871601820662E-01 0.0000000000000000E+00 5.9869498434913682E-01 -6.1648799104936658E-01 -9.6965513229637601E-01 -atom 1.3289344120000001E+01 9.3894099999999998E+00 6.7024840000000001E+00 H 1.4399081399080449E-01 0.0000000000000000E+00 2.4512606240436510E+00 1.0432026396761955E+00 3.7916179164876440E-01 -atom 1.0493207000000000E+01 9.5585349999999991E+00 5.4078330000000001E+00 H 1.2754420384826343E-01 0.0000000000000000E+00 -1.5058988791961054E+00 -7.3904063389260410E-01 -1.9028259645910437E+00 -atom 1.8843106119999998E+01 1.0957140000000001E+01 5.4246119999999998E+00 O -2.5827169762925423E-01 0.0000000000000000E+00 1.7454481603984437E+00 -2.0603795893070678E+00 9.5229083470630571E-01 -atom 2.0114311120000000E+01 1.0787292000000001E+01 4.0367179999999996E+00 H 9.2100118587535182E-02 0.0000000000000000E+00 -1.6013792926870811E+00 -4.6295050857660630E-01 1.6350403873392516E+00 -atom 1.7350568120000002E+01 1.1930998119999998E+01 4.7960099999999999E+00 H 1.5698335252765414E-01 0.0000000000000000E+00 -1.3761663617226649E+00 1.3985332315287529E+00 -1.0146189120287510E+00 -atom 1.4942858120000002E+01 5.1116900000000003E+00 2.5105010000000001E+00 O -2.7451154172824765E-01 0.0000000000000000E+00 4.2598008847167163E-01 1.5595844725115324E+00 2.2408809231411624E+00 -atom 1.4911423120000000E+01 3.7666249999999999E+00 1.1835220000000000E+00 H 1.3420398565712585E-01 0.0000000000000000E+00 -3.3477367667523339E-01 -2.2685705339692128E+00 -1.8693217919175253E+00 -atom 1.5954266119999998E+01 4.5130840000000001E+00 3.9902949999999997E+00 H 1.2781280184925675E-01 0.0000000000000000E+00 -1.5953603577331846E-01 -2.4670716451312749E-01 -2.7274979758972896E-02 -atom 2.5357859999999999E+00 1.8813681120000002E+01 5.5273370000000002E+00 O -2.4734121046838106E-01 0.0000000000000000E+00 2.8838265371278937E+00 -6.3173483520908649E+00 2.0999047794251755E+00 -atom 3.9731740000000002E+00 1.8064516120000000E+01 6.4987959999999996E+00 H 1.1321321622549786E-01 0.0000000000000000E+00 -4.4703014657344459E-01 3.7463456623004729E+00 -3.5048128463806441E+00 -atom 2.6844939999999999E+00 2.0697532120000002E+01 5.5348360000000003E+00 H 1.1084388717919109E-01 0.0000000000000000E+00 1.0451413633510849E-01 4.2024893544628377E+00 1.1289323824914339E+00 -atom 8.2437020000000008E+00 2.7943380000000002E+00 2.9763489999999999E+00 O -2.5804822374921327E-01 0.0000000000000000E+00 3.5609687691558158E+00 3.6278427502582150E-01 -1.5056026220722656E+00 -atom 8.3144109999999998E+00 1.2267159999999999E+00 4.0292589999999997E+00 H 1.5308387541147536E-01 0.0000000000000000E+00 -2.9204200576084594E-01 -8.8927816776181834E-01 5.3544186109323644E-01 -atom 6.4616730000000002E+00 3.4177149999999998E+00 2.8936660000000001E+00 H 1.3418819006838784E-01 0.0000000000000000E+00 -1.6608952971895594E+00 -7.3181004486672929E-01 4.4208759779672607E-01 -atom 7.9283989999999998E+00 1.0932213000000001E+01 2.0175209120000002E+01 O -3.0107360298961161E-01 0.0000000000000000E+00 8.1165114011966222E-01 3.4584287360026726E+00 -4.0484694150796781E+00 -atom 8.5027749999999997E+00 9.6716259999999998E+00 1.8889878119999999E+01 H 1.1674030296558199E-01 0.0000000000000000E+00 2.5394208786901856E-01 -7.9208978114872286E-01 3.4079505092670392E-01 -atom 7.5230279999999992E+00 1.0042726999999999E+01 2.1792477120000001E+01 H 8.7609738239618262E-02 0.0000000000000000E+00 -2.4864794924652722E-01 -1.5329320016225421E+00 1.7137160225001349E+00 -atom 1.1937283120000000E+01 1.8343950120000002E+01 3.0027919999999995E+00 O -2.5807932248376386E-01 0.0000000000000000E+00 6.9539099085907252E-01 -2.5167137280092089E-01 -2.0275095913343169E-01 -atom 1.2329488120000002E+01 1.9508633119999999E+01 1.5672590000000000E+00 H 1.3627532911577195E-01 0.0000000000000000E+00 2.2824765471685476E-01 5.0632243263798937E-01 -5.7365729695644252E-01 -atom 1.3306015120000000E+01 1.8460544119999998E+01 4.3004990000000003E+00 H 1.3235770295007387E-01 0.0000000000000000E+00 4.1797965488693073E-01 1.3339153375734966E-01 3.0802749906295696E-01 -atom 8.3530709999999999E+00 1.8640268119999998E+01 7.5132729999999999E+00 O -2.1871968705577052E-01 0.0000000000000000E+00 -1.5670381270472216E+00 -1.4699229048717644E+00 -2.5042159221110740E+00 -atom 6.6847629999999993E+00 1.8571512120000001E+01 6.6283519999999996E+00 H 1.1167108980551614E-01 0.0000000000000000E+00 -2.3113316494999525E+00 -1.0302277083048343E+00 2.0559414783174188E+00 -atom 8.8673149999999996E+00 2.0443365119999999E+01 7.7487649999999988E+00 H 1.4200007464810463E-01 0.0000000000000000E+00 2.1070384956161106E+00 3.1162525934100720E+00 1.0311500046450730E+00 -atom 4.2541339999999996E+00 1.6318923119999997E+01 1.8067065119999999E+01 O -2.4834368168276114E-01 0.0000000000000000E+00 -1.8724790925489754E+00 1.3728568915263608E+00 -3.5996844039217385E-01 -atom 4.9548110000000003E+00 1.6447279120000001E+01 1.6316738120000000E+01 H 1.1650251452371306E-01 0.0000000000000000E+00 2.5848381842265333E-01 5.9698925325626839E-01 -5.0559300710663513E-01 -atom 5.1900570000000004E+00 1.4984941119999998E+01 1.9023935120000001E+01 H 1.3920438121850134E-01 0.0000000000000000E+00 9.9285639133835746E-01 -1.9791529723390189E+00 1.5176886119048159E+00 -atom 3.9820839999999995E+00 2.0680328119999999E+01 1.5234267119999998E+01 O -2.8785994610102039E-01 0.0000000000000000E+00 -1.1714331259843027E+00 2.7190349854518692E-01 -9.7343884831759198E-01 -atom 2.4937339999999999E+00 1.9867842119999999E+01 1.6068379119999999E+01 H 1.3830476492788940E-01 0.0000000000000000E+00 3.0831345429313933E-01 -4.3117307302868052E-01 6.4242123323775768E-02 -atom 5.5027860000000004E+00 1.9579031120000000E+01 1.5447984120000001E+01 H 1.1253901813779912E-01 0.0000000000000000E+00 -2.7982343361209222E-01 -1.0592929473215780E-01 6.5440723472129847E-01 -atom 1.1963953119999999E+01 1.2578684120000000E+01 1.4218000000000000E+00 O -2.7417552438966664E-01 0.0000000000000000E+00 -2.7555958935810637E-01 -3.8693589479150816E+00 -5.8543573311611175E-01 -atom 1.2174799120000001E+01 1.3714755120000001E+01 2.3415217119999998E+01 H 1.1216530036209890E-01 0.0000000000000000E+00 4.4112415595605309E-01 1.7841557535234611E+00 -1.6099641326898317E+00 -atom 1.1772652120000002E+01 1.3623578119999999E+01 2.9847029999999997E+00 H 1.2444101657332678E-01 0.0000000000000000E+00 -1.4832611526915976E-01 1.6368958566170635E+00 1.9069065755290362E+00 -atom 3.2915869999999998E+00 2.2823698120000000E+01 2.3041828119999998E+01 O -2.8479635498246414E-01 0.0000000000000000E+00 3.3349742915779186E+00 1.1685020081823321E+00 7.6191386430355978E-01 -atom 1.9168229999999997E+00 2.3030300000000001E-01 2.2104026120000000E+01 H 1.3482563065556610E-01 0.0000000000000000E+00 -1.6013178218095310E+00 5.1807753036331650E-01 -5.1399486825524010E-01 -atom 2.8089740000000001E+00 2.1013634119999999E+01 2.3290447120000000E+01 H 1.3978257444962791E-01 0.0000000000000000E+00 -9.7550874630610340E-01 -8.0471240959900370E-01 -4.0937425197377802E-01 -atom 1.7472852119999999E+01 1.3293666119999997E+01 1.0319112000000001E+01 O -2.8869032077085899E-01 0.0000000000000000E+00 1.7920960358681919E+00 -1.0644001092800981E+00 1.2407757230807677E+00 -atom 1.9061386119999998E+01 1.4166916120000002E+01 9.7852020000000000E+00 H 1.2819724763207216E-01 0.0000000000000000E+00 7.0507984479137764E-01 -1.9550771515821941E-01 -2.0603427636636781E-01 -atom 1.5982990120000000E+01 1.4183400120000000E+01 9.5709470000000003E+00 H 9.8436458277742153E-02 0.0000000000000000E+00 -2.6458359790060957E+00 1.8089431615237579E+00 -7.0740903306727254E-01 -atom 1.4304924120000001E+01 1.7379603119999999E+01 9.7471999999999994E+00 O -2.3603619129925638E-01 0.0000000000000000E+00 2.9327668122275008E+00 -2.2449289271338397E+00 9.9209311297054492E-01 -atom 1.2769290120000001E+01 1.8380693120000000E+01 9.2881699999999991E+00 H 1.3419424397920474E-01 0.0000000000000000E+00 -2.7866995864252253E+00 1.9801249635891900E+00 -4.9844646696538725E-01 -atom 1.4842412119999999E+01 1.7820800120000001E+01 1.1504333000000001E+01 H 1.2985889494830793E-01 0.0000000000000000E+00 -4.0002965033085652E-01 -8.4685684934570793E-01 -4.3233686032706570E-01 -atom 9.6238329999999994E+00 1.2959360119999999E+01 1.4215867119999999E+01 O -2.3248995576798326E-01 0.0000000000000000E+00 -3.2851107961630877E-01 -8.1509021584113758E-03 9.2924399950574832E-01 -atom 1.1469531999999999E+01 1.3235810120000002E+01 1.3919158120000001E+01 H 1.4494893832936714E-01 0.0000000000000000E+00 1.6789139041432577E+00 1.6252626183106694E-01 8.1980174599704345E-02 -atom 8.6634440000000001E+00 1.3377657120000000E+01 1.2643052120000000E+01 H 9.8128716871812960E-02 0.0000000000000000E+00 -3.8032193939381415E-01 -3.8382451526757011E-01 -1.4145145881164505E+00 -atom 4.0741899999999998E-01 4.9563509999999997E+00 1.2037627119999998E+01 O -2.5519625889076897E-01 0.0000000000000000E+00 3.3315836160762498E+00 -5.4667387088381236E-01 2.1973583423820813E+00 -atom 2.2536685119999998E+01 5.3260719999999999E+00 1.0778095000000000E+01 H 1.0511765816469665E-01 0.0000000000000000E+00 -4.8868027137957553E+00 1.4436246475502847E+00 -1.5367469441299042E+00 -atom 1.0006250000000001E+00 3.1754429999999996E+00 1.1819600120000000E+01 H 1.5896705693467980E-01 0.0000000000000000E+00 2.7092752719686014E-01 -1.1553484122004218E+00 1.0264169604404225E+00 -atom 9.6876169999999995E+00 6.2742779999999989E+00 1.7194932120000001E+01 O -2.3443705005970361E-01 0.0000000000000000E+00 1.4895366542991697E+00 -4.1252084538356071E+00 1.9970695119609707E+00 -atom 1.0756535000000000E+01 4.9553929999999999E+00 1.8025005120000003E+01 H 1.1572560427073857E-01 0.0000000000000000E+00 -2.0759489842376810E+00 1.3674946542701283E+00 1.3590150929843337E+00 -atom 1.0792676000000000E+01 7.4639160000000002E+00 1.6228146119999998E+01 H 1.3848523161387685E-01 0.0000000000000000E+00 1.7464163836869016E+00 3.0462469896813520E+00 -1.6088390868907749E+00 -atom 1.3257257120000002E+01 2.3386738120000000E+01 4.6253430000000000E+00 O -2.5424782466788304E-01 0.0000000000000000E+00 1.1838935761033869E+00 -4.9078864865345739E-01 8.9444835321717420E-01 -atom 1.2219891120000000E+01 5.7586400000000004E-01 3.1986489999999996E+00 H 1.2549837830705887E-01 0.0000000000000000E+00 -1.0894233181953823E+00 6.7650410265925010E-01 -4.7904343908660713E-01 -atom 1.2757651120000002E+01 7.5865499999999997E-01 6.2318160000000002E+00 H 1.1758712345901499E-01 0.0000000000000000E+00 -5.4447873637607924E-01 -2.2838128528374155E-01 -2.9440152810310294E-01 -atom 1.1639929000000000E+01 2.3589600000000002E+00 2.1449042119999998E+01 O -2.2395337286165401E-01 0.0000000000000000E+00 2.8143078340356475E+00 2.4434379907059016E+00 -3.6642010989754294E+00 -atom 1.1688007000000001E+01 3.7931170000000001E+00 2.0219427119999999E+01 H 1.0991927301778673E-01 0.0000000000000000E+00 -1.8028968352988748E+00 -3.1343572901895813E+00 -2.4989160032821889E-01 -atom 1.0230176000000000E+01 2.6299169999999998E+00 2.2677961120000003E+01 H 1.2648102145073989E-01 0.0000000000000000E+00 -2.9752074659208883E+00 4.4102158665799518E-01 2.9749449529572538E+00 -atom 3.2611629999999994E+00 1.0341097000000000E+01 2.2298727119999999E+01 O -2.6268393781891664E-01 0.0000000000000000E+00 7.9566858994530287E-01 5.5548690162050829E-01 -1.0355921269161734E+00 -atom 1.6200089999999998E+00 1.0214183000000000E+01 2.3226936120000001E+01 H 1.3893521176377327E-01 0.0000000000000000E+00 -1.8166882489719918E+00 4.7204014192165711E-01 8.4130271524241729E-01 -atom 4.6007350000000002E+00 1.0974562000000001E+01 2.3471474120000000E+01 H 1.3001941994434618E-01 0.0000000000000000E+00 -6.9394875864212346E-01 1.7998613458203810E-01 4.3519775869307761E-02 -atom 1.5647559999999998E+00 5.3464549999999997E+00 7.0673740000000000E+00 O -2.4361262649228435E-01 0.0000000000000000E+00 5.7892833912334329E-01 -4.0980417371516975E-01 -1.0191069675357791E+00 -atom 1.6433460000000000E+00 5.0374450000000000E+00 8.9300069999999998E+00 H 9.8488261660876500E-02 0.0000000000000000E+00 1.4679496055935530E+00 3.0523009656104605E-01 -6.6123115100954832E-01 -atom 3.3118020000000001E+00 5.3071409999999997E+00 6.3481040000000002E+00 H 1.1284984836289749E-01 0.0000000000000000E+00 -1.3353118484357434E+00 -3.5429952712261231E-01 -3.5246797582257412E-02 -atom 1.3235799120000001E+01 3.6427570000000000E+00 9.4499860000000009E+00 O -2.4043251040432628E-01 0.0000000000000000E+00 1.2736813710761603E+00 4.6852328132130344E-01 9.6436502138631433E-02 -atom 1.4011582120000000E+01 5.3658089999999996E+00 9.4322320000000008E+00 H 1.2622166504663651E-01 0.0000000000000000E+00 -8.1965129500280454E-01 5.2229293452020176E-01 -4.5740132204366742E-02 -atom 1.1922528119999999E+01 3.5572170000000001E+00 1.0806108000000000E+01 H 1.2711793761261586E-01 0.0000000000000000E+00 -1.8408012756520105E+00 2.5131857530948537E-01 4.8102566123429952E-01 -atom 3.5947200000000001E+00 1.1086732000000000E+01 4.6438210000000000E+00 O -2.3967415173359627E-01 0.0000000000000000E+00 1.1132961633049026E+00 -7.5216879154129557E-01 -1.8579976172342469E+00 -atom 3.5184720000000000E+00 1.2004984120000001E+01 6.2937289999999999E+00 H 1.2090233950103633E-01 0.0000000000000000E+00 -4.6600280686060225E-01 4.5357576786698599E-02 5.9955399531704956E-01 -atom 5.3841469999999996E+00 1.1024893000000000E+01 4.0395070000000004E+00 H 1.1437655353661115E-01 0.0000000000000000E+00 -1.5355797649710452E+00 -3.2710156401065060E-02 -4.2946772262098803E-01 -atom 1.1590388000000001E+01 1.9209348120000001E+01 1.5202306119999998E+01 O -2.5218246845394393E-01 0.0000000000000000E+00 8.8782554778316369E-01 7.1786832187552430E-01 4.5774987326408709E+00 -atom 1.2446247120000001E+01 1.9656825120000001E+01 1.6826641120000001E+01 H 1.2162368928209667E-01 0.0000000000000000E+00 -9.4389052701231813E-01 2.7905100752862015E+00 -2.2976619152009357E+00 -atom 1.2647024120000001E+01 1.7959823119999999E+01 1.4257096120000002E+01 H 1.2942426958349951E-01 0.0000000000000000E+00 9.2254997872356514E-01 -8.2730714049505161E-01 -1.4612247618596887E+00 -atom 4.4812680000000000E+00 1.1471221999999999E+01 1.4451514120000002E+01 O -2.5559286687030935E-01 0.0000000000000000E+00 -1.4899078412226905E+00 1.8609715995895895E+00 -1.8596879411452887E+00 -atom 5.0047280000000001E+00 1.0065291999999999E+01 1.5600608120000002E+01 H 1.4762780825465610E-01 0.0000000000000000E+00 9.2436171987508198E-01 -1.8518464788627576E+00 1.8760188694429460E+00 -atom 5.5823980000000004E+00 1.2976610120000002E+01 1.4755828120000002E+01 H 9.5204925679002780E-02 0.0000000000000000E+00 3.5458401652337329E-01 -2.2748678121660756E-02 1.2248397096682516E-01 -atom 1.7202882120000002E+01 1.7529761120000000E+01 1.7253330000000000E+00 O -2.3256995421732268E-01 0.0000000000000000E+00 -1.3634410838754003E+00 -2.1746314837815128E-01 3.1271973180365413E+00 -atom 1.5555362120000000E+01 1.7707306119999998E+01 8.1691300000000000E-01 H 1.2538679088983290E-01 0.0000000000000000E+00 -3.1531000826054090E+00 5.2731623775555203E-01 -2.0137223904875379E+00 -atom 1.6894325119999998E+01 1.7500357120000000E+01 3.5894670000000000E+00 H 1.2605932696658653E-01 0.0000000000000000E+00 2.8422080718566116E+00 -8.5998668109277909E-01 -3.0913828494648179E+00 -atom 1.9378391120000000E+01 6.9888079999999997E+00 2.3226305119999999E+01 O -2.3157589502836645E-01 0.0000000000000000E+00 1.5891608189652311E+00 -4.0997778226016829E-01 2.2227411177864269E+00 -atom 2.0527700120000002E+01 5.6217759999999997E+00 2.2608748119999998E+01 H 1.5560523830017375E-01 0.0000000000000000E+00 1.4105186804855455E-01 4.1531721900858398E-01 1.4166943449656611E-03 -atom 1.9530371120000002E+01 7.1390810000000000E+00 1.6151770000000001E+00 H 1.0798341299267321E-01 0.0000000000000000E+00 -6.9885085128719793E-01 7.7590556621654116E-01 -4.4262215177753811E-01 -atom 2.1806718119999999E+01 2.0124038120000002E+01 1.0813332000000001E+01 O -2.7366249744244825E-01 0.0000000000000000E+00 -2.6086829514646688E+00 2.9351724435371829E-01 2.3147530952691917E+00 -atom 2.3201606120000001E+01 1.9899746120000000E+01 9.5583250000000000E+00 H 1.2511446835948925E-01 0.0000000000000000E+00 3.7494623519310970E+00 6.5534693026180835E-01 -3.8889885517520071E+00 -atom 2.0232740119999999E+01 1.9309053120000002E+01 1.0157999999999999E+01 H 1.2010337960481900E-01 0.0000000000000000E+00 -7.3505266100338451E-01 -3.8775065363596495E-01 1.5486175519398482E-01 -atom 1.9414039119999998E+01 7.2969790000000003E+00 1.0339688000000001E+01 O -2.1018091476577558E-01 0.0000000000000000E+00 -1.4668022704108410E-01 -3.9932350942484363E-01 -3.3041312853857585E+00 -atom 1.7952081119999999E+01 7.6299729999999988E+00 1.1489841000000000E+01 H 1.5010625159376631E-01 0.0000000000000000E+00 -1.7706498814205578E+00 1.2223444557766827E+00 2.5051963341971675E+00 -atom 1.8860327119999997E+01 6.1703960000000002E+00 8.9271440000000002E+00 H 1.3708402330659553E-01 0.0000000000000000E+00 2.1736203584132814E+00 2.9515640923522000E+00 1.8886041858161908E+00 -atom 6.6526620000000003E+00 3.7843859999999996E+00 1.0913183000000000E+01 O -2.2814382778180947E-01 0.0000000000000000E+00 -8.2860097500098484E-01 2.5712768233847116E+00 -5.5570782026199739E-01 -atom 8.5366789999999995E+00 3.6389739999999997E+00 1.0933190000000000E+01 H 1.2679072773895148E-01 0.0000000000000000E+00 1.6429062488914272E+00 -7.5517837482505390E-01 4.9286474756291393E-01 -atom 6.1504919999999998E+00 5.3312030000000004E+00 9.9507670000000008E+00 H 1.0522972642124540E-01 0.0000000000000000E+00 -1.1084991504406092E+00 -4.3577849266519344E+00 1.7061325012104658E-01 -atom 8.1051540000000006E+00 1.9067267120000000E+01 2.2263393120000000E+01 O -2.7049985739387139E-01 0.0000000000000000E+00 1.5630811220314245E+00 -1.5636509985354619E+00 -1.4111517334842139E+00 -atom 9.1921739999999996E+00 2.0048709119999998E+01 2.1069146120000003E+01 H 1.3247567180691519E-01 0.0000000000000000E+00 -1.4356425730100901E+00 5.1155165658107005E-01 -2.0843099464051643E-01 -atom 6.9875889999999998E+00 2.0254576120000003E+01 2.3218594119999999E+01 H 1.3273316360187815E-01 0.0000000000000000E+00 -8.7118155199277747E-01 1.4988856820903771E+00 5.3092558186462513E-01 -atom 1.5623629999999999E+00 4.5630629999999996E+00 1.4742089999999999E+00 O -2.7795466173864908E-01 0.0000000000000000E+00 1.2952523842453267E+00 -6.3008341811876611E-01 -1.8830977174865335E+00 -atom 1.6216100000000000E-01 5.2350859999999999E+00 2.5507260000000000E+00 H 1.0559296550952658E-01 0.0000000000000000E+00 -3.0771045697068100E+00 3.7247549326249851E-01 9.0653241877828350E-01 -atom 8.3304400000000001E-01 3.5983070000000001E+00 2.2176000000000001E-02 H 1.2856880676263119E-01 0.0000000000000000E+00 3.7852878267166484E-01 2.3677006569287498E-01 1.2739317754522889E-01 -atom 1.4430870000000000E+00 1.6118487120000001E+01 1.0154954000000000E+01 O -2.4768096383772861E-01 0.0000000000000000E+00 -3.4138710082421548E+00 -1.6927926435764082E+00 3.2794092393063057E-01 -atom 6.4445000000000002E-02 1.4838290120000000E+01 9.9774569999999994E+00 H 1.3199439991394440E-01 0.0000000000000000E+00 2.4634223833197466E+00 3.6812590690988500E+00 -2.4494237201085828E-01 -atom 9.8432999999999993E-01 1.7354597120000001E+01 1.1508702000000000E+01 H 1.3608340062904456E-01 0.0000000000000000E+00 7.1508573928487851E-01 1.4176666187221059E+00 1.3807423729167545E+00 -atom 3.1796679999999999E+00 4.1268409999999998E+00 1.9353258120000000E+01 O -2.9070984208071843E-01 0.0000000000000000E+00 1.9501508563305268E+00 -5.4911213091833411E-01 2.4872203279629610E-02 -atom 2.0866430000000000E+00 3.0503350000000000E+00 1.8249854119999998E+01 H 1.4483762624176316E-01 0.0000000000000000E+00 -6.7418864520563737E-01 4.0867724361197805E-01 4.4640534446878150E-01 -atom 2.1039550000000000E+00 5.3712010000000001E+00 2.0283566120000003E+01 H 1.2408239315360398E-01 0.0000000000000000E+00 -2.1332825733084149E+00 5.7756859572914054E-01 2.0814007678377300E-01 -atom 1.9962778119999999E+01 9.0066399999999991E-01 1.7137299120000002E+01 O -2.2245118604458969E-01 0.0000000000000000E+00 -2.0627000459095719E-02 -1.7937567231554044E+00 1.9458868903471158E+00 -atom 1.8594053120000002E+01 2.3110115120000000E+01 1.6890096119999999E+01 H 1.1627321691483057E-01 0.0000000000000000E+00 3.0471761927235912E+00 1.3853217082137079E+00 5.4930514488930937E-01 -atom 1.9230006119999999E+01 2.6383690000000000E+00 1.7016920119999998E+01 H 1.4938887969370424E-01 0.0000000000000000E+00 -2.0614967251876612E-01 2.4592022853208801E+00 -4.6503466275238220E-01 -atom 1.3187104120000003E+01 9.3725070000000006E+00 1.1399421000000000E+01 O -2.1577692318075814E-01 0.0000000000000000E+00 -3.2735098974243475E+00 1.6332140686868686E+00 -1.1973714036261480E+00 -atom 1.3322475120000000E+01 8.4010140000000000E+00 9.7842009999999995E+00 H 1.0070630622540534E-01 0.0000000000000000E+00 3.3950899348238467E-01 4.1387651713494783E-01 2.1472037610839010E+00 -atom 1.1944099120000001E+01 1.0779756000000001E+01 1.1185758000000000E+01 H 1.1547752275410254E-01 0.0000000000000000E+00 4.5656251127258107E+00 -3.4404489243890306E+00 9.4259925560546398E-01 -atom 1.8499814120000000E+01 2.3340060120000000E+01 5.2177379999999998E+00 O -2.9816190566777473E-01 0.0000000000000000E+00 -4.5518485380904128E-01 -2.0434992485286245E+00 2.2947334490008466E+00 -atom 1.8572990120000000E+01 5.1064200000000004E-01 3.4482680000000001E+00 H 1.0409228208409196E-01 0.0000000000000000E+00 2.6106159040334515E-01 1.2141819774278559E+00 -4.1168661295264180E+00 -atom 1.7454767120000000E+01 1.0133170000000000E+00 6.2801569999999991E+00 H 1.2702180029349444E-01 0.0000000000000000E+00 -3.1063125371186882E+00 1.6970285150583302E+00 1.1252945833061343E+00 -atom 2.8010579999999998E+00 2.2795660119999997E+01 8.8208199999999994E+00 O -2.2793170014146530E-01 0.0000000000000000E+00 -2.5513539743616418E+00 -1.3783736433000260E+00 -4.2325473345402731E-01 -atom 3.4730560000000001E+00 4.3280400000000002E-01 7.4599739999999999E+00 H 1.5606743773945039E-01 0.0000000000000000E+00 5.6098139346344877E-01 1.9679560679720071E-01 -9.8289748713696418E-02 -atom 3.8266409999999995E+00 2.3024701120000000E+01 1.0391419000000001E+01 H 1.3626711775381736E-01 0.0000000000000000E+00 1.1064984500037012E+00 8.1539582721542958E-01 9.4141093090770511E-01 -atom 2.2092354120000000E+01 8.2930050000000008E+00 1.7548316119999999E+01 O -2.8964092992391560E-01 0.0000000000000000E+00 -1.7480924690409625E+00 1.8109343094826429E+00 -8.7540849800584908E-01 -atom 2.2387122120000001E+01 6.7051109999999996E+00 1.6567106119999998E+01 H 1.3902122446707824E-01 0.0000000000000000E+00 1.0392963913688829E+00 -9.2496436088401068E-01 4.0798512978836915E-01 -atom 2.3083917119999999E+01 8.2333010000000009E+00 1.9155891120000000E+01 H 1.3341572481117475E-01 0.0000000000000000E+00 1.7152475273104850E+00 -1.5682201207483006E+00 1.1499456666373440E+00 -atom 1.6468389120000001E+01 2.1570904120000002E+01 1.3416173120000000E+01 O -2.4093401365446199E-01 0.0000000000000000E+00 -1.5534693437163123E+00 6.7784787159815174E-01 1.0456636372865242E+00 -atom 1.7413654120000000E+01 2.2465172119999998E+01 1.4786510120000003E+01 H 1.0724735448978509E-01 0.0000000000000000E+00 -2.3250926378593006E+00 -1.8862275096145049E+00 -7.7742594262262388E-01 -atom 1.7663520119999998E+01 2.1100907120000002E+01 1.2029874120000001E+01 H 1.2229616588497454E-01 0.0000000000000000E+00 1.7966762821419116E+00 -1.4319267669753211E+00 -3.3313171173818099E+00 -atom 7.5629700000000000E-01 1.5759583119999999E+01 2.2143609120000001E+01 O -2.4457715372652397E-01 0.0000000000000000E+00 -9.6586594654738422E-01 1.1531288609787871E+00 -1.7573574853113885E+00 -atom 1.2189680000000001E+00 1.5564913120000002E+01 4.7672099999999995E-01 H 1.3963783450437964E-01 0.0000000000000000E+00 1.3677309420516870E-01 -1.0734459742615046E+00 7.7260666028624658E-01 -atom 1.6420740000000000E+00 1.4437829120000000E+01 2.1124082120000001E+01 H 1.2880196939275959E-01 0.0000000000000000E+00 4.3919821419759136E-01 -6.6022302127941968E-01 2.6660987143726350E-01 -atom 1.2850909120000001E+01 1.5978604120000000E+01 2.0349979120000000E+01 O -2.3792466791776543E-01 0.0000000000000000E+00 -2.4163528685166562E+00 -8.3353327889905349E-01 1.7164998129276265E+00 -atom 1.4140246120000000E+01 1.5207609119999999E+01 1.9203575120000000E+01 H 1.5265221658717396E-01 0.0000000000000000E+00 1.3437339029663600E+00 -2.9475043640466575E-01 -5.5561011840890118E-01 -atom 1.3259074120000001E+01 1.7803896120000001E+01 2.0619741120000000E+01 H 1.3378721792383627E-01 0.0000000000000000E+00 8.5061954264833450E-01 1.4085061648493757E+00 4.8361140129053498E-01 -atom 7.7363479999999996E+00 1.4704314119999998E+01 3.8353820000000005E+00 O -2.4786840956106027E-01 0.0000000000000000E+00 5.9153138651070547E-01 2.0549070940511127E+00 -2.0287170973421467E+00 -atom 6.4319980000000001E+00 1.5240709120000000E+01 5.0931629999999997E+00 H 1.2527832675558928E-01 0.0000000000000000E+00 -2.0485508807523183E+00 2.1063460325304298E-01 1.3114116174125556E+00 -atom 7.8598619999999997E+00 1.2818681120000001E+01 3.8212809999999999E+00 H 1.2099635729927644E-01 0.0000000000000000E+00 1.9339104336919899E+00 -2.7341821451222792E+00 -6.6044887967846666E-01 -atom 1.0271627000000001E+01 2.3233665120000001E+01 1.1299402000000001E+01 O -2.5274330917426630E-01 0.0000000000000000E+00 9.1419841560624471E-01 2.4605178252670390E+00 5.7173473060257707E-01 -atom 9.7876250000000002E+00 2.1409467120000002E+01 1.1203951999999999E+01 H 1.2760484067601691E-01 0.0000000000000000E+00 -1.0713388477476039E-01 -2.4631612010640640E+00 -3.1377067828259014E-01 -atom 1.1099945000000000E+01 2.6231500000000002E-01 9.6816040000000001E+00 H 1.2027941829726087E-01 0.0000000000000000E+00 2.0454628541274146E-02 -9.2126354371314390E-01 -1.1099465229307028E+00 -atom 2.2977329120000000E+01 1.0991360000000000E+01 9.2626849999999994E+00 O -2.3036759100722409E-01 0.0000000000000000E+00 4.4767970031967144E+00 -1.1530779685217685E+00 -2.8123837014154267E+00 -atom 7.4519599999999997E-01 1.2402828120000001E+01 9.2643629999999995E+00 H 1.2199849429962281E-01 0.0000000000000000E+00 -1.7864645348149240E+00 -3.4568677307897016E+00 -8.6746394736668098E-01 -atom 2.1867170120000001E+01 1.1134606000000000E+01 1.0785213000000001E+01 H 1.3425781828860908E-01 0.0000000000000000E+00 -3.9580536502120061E+00 7.2604344092967632E-01 3.5629748011024995E+00 -atom 2.2490050119999999E+01 2.1388665120000002E+01 2.7020800000000000E+00 O -2.6972642424788518E-01 0.0000000000000000E+00 2.3614574344634431E+00 2.0230613485836524E+00 9.4167107538929873E-01 -atom 2.1225954120000001E+01 2.2343549119999999E+01 1.6718749999999998E+00 H 1.0091541797272699E-01 0.0000000000000000E+00 -9.5613657743893354E-02 -4.0385025248322809E-01 -8.4961719138915237E-01 -atom 2.2130430120000000E+01 1.9537315119999999E+01 2.5827360000000001E+00 H 1.1625538583570881E-01 0.0000000000000000E+00 -3.3212804546559516E-01 -2.6222180737700689E+00 -1.6956274119526493E-01 -atom 1.2838495119999999E+01 8.0361550000000008E+00 2.0935350120000003E+01 O -2.6637751201821253E-01 0.0000000000000000E+00 1.9179481204091127E+00 -3.2465361048949908E+00 4.5588089306948696E+00 -atom 1.2011557120000001E+01 9.1159160000000004E+00 2.2247355119999998E+01 H 1.2538391425650941E-01 0.0000000000000000E+00 -1.7619485595008008E-01 2.2537654347287437E+00 1.7645681977155887E+00 -atom 1.2846500120000000E+01 8.9498490000000004E+00 1.9281214119999998E+01 H 1.1706453061018406E-01 0.0000000000000000E+00 1.0785189536122103E-01 2.6595040114431105E+00 -6.7841487158666878E+00 -atom 2.0523758120000000E+01 4.7030409999999998E+00 4.7202679999999999E+00 O -2.0513578458461121E-01 0.0000000000000000E+00 -1.5600122269498962E+00 1.3147217799771009E+00 -2.9604339666957546E+00 -atom 1.9085319120000001E+01 5.5130340000000002E+00 5.6399759999999999E+00 H 1.0554466439108551E-01 0.0000000000000000E+00 6.9677009955027458E-01 -4.6512821681499582E-02 -6.8037512548855303E-02 -atom 2.0045470120000001E+01 4.4380839999999999E+00 2.9113709999999999E+00 H 1.0948425100720645E-01 0.0000000000000000E+00 1.2430923723928249E+00 -9.3155717347014710E-01 7.3828530749731935E-01 -atom 7.9902610000000003E+00 7.5561780000000001E+00 6.3158400000000003E-01 O -2.1066408425156882E-01 0.0000000000000000E+00 -1.8384677679788139E+00 5.3369146799583473E-03 3.0670862974127786E+00 -atom 9.0505160000000000E+00 8.3789909999999992E+00 1.9619610000000001E+00 H 1.3534756322807795E-01 0.0000000000000000E+00 3.3264636824876487E-02 9.8266489764289022E-01 1.6389873287598231E+00 -atom 9.1063620000000007E+00 6.8865740000000004E+00 2.2750269119999999E+01 H 1.3570296065040147E-01 0.0000000000000000E+00 1.0156562438668797E+00 -2.5233648423061958E+00 -3.3977841502847341E+00 -atom 2.2708452120000000E+01 1.4205266120000001E+01 4.5547690000000003E+00 O -2.2063975304459493E-01 0.0000000000000000E+00 1.7467131819514827E+00 -1.0363828308017469E+00 -2.9121422399228676E+00 -atom 2.1735787119999998E+01 1.3652712120000000E+01 6.0778169999999996E+00 H 1.2048002346872015E-01 0.0000000000000000E+00 -1.6169038920941152E+00 -4.6080491422284875E-01 2.2406296595739588E+00 -atom 2.2624765119999999E+01 1.2858916120000002E+01 3.2313639999999997E+00 H 1.3644849507280035E-01 0.0000000000000000E+00 5.4822137921907474E-02 4.2949999572999618E+00 2.2703226992574042E+00 -atom 1.1141560999999999E+01 1.3267886120000002E+01 8.1445310000000006E+00 O -2.3579903431638635E-01 0.0000000000000000E+00 2.7377192598575544E+00 1.1603832061635648E+00 3.4280384743828978E+00 -atom 1.0275976999999999E+01 1.1713756999999999E+01 7.5067670000000000E+00 H 8.0670467872029791E-02 0.0000000000000000E+00 1.1443545467571366E-01 8.1458836192541528E-01 9.0414651624408635E-02 -atom 1.1960026120000000E+01 1.2895835119999999E+01 9.8067200000000003E+00 H 1.1752124548335764E-01 0.0000000000000000E+00 -1.7347836930733818E+00 6.8298094065997439E-01 -3.3525915093681369E+00 -atom 8.0348579999999998E+00 2.2918185120000000E+01 1.7478927120000002E+01 O -2.5888822766935493E-01 0.0000000000000000E+00 -6.9658029751326192E-02 -1.9714804784919382E+00 9.8294338844716023E-01 -atom 7.7329729999999994E+00 2.1370580120000000E+01 1.8520488120000003E+01 H 1.2925466376075828E-01 0.0000000000000000E+00 7.0459478788255570E-01 1.5327997129154438E+00 -5.5954911687017705E-01 -atom 9.2023119999999992E+00 5.9294100000000005E-01 1.8403277119999998E+01 H 1.2654987484161839E-01 0.0000000000000000E+00 1.2612703866946635E+00 1.2123736320320173E+00 1.2541777446735880E+00 -atom 1.5187141119999998E+01 2.2712399120000001E+01 1.8823129120000001E+01 O -2.2305792933699489E-01 0.0000000000000000E+00 -2.4043179841744791E+00 -2.1379907925903217E+00 3.6677566360033803E-01 -atom 1.3608780120000000E+01 2.1792696119999999E+01 1.8339410120000000E+01 H 1.1304693492031942E-01 0.0000000000000000E+00 1.6317966927965675E+00 -2.4136991581602643E+00 -1.1036761798091999E+00 -atom 1.6110679120000000E+01 2.1726610120000000E+01 2.0144632120000001E+01 H 1.0770319273394233E-01 0.0000000000000000E+00 -6.7431099974642894E-01 9.9100903302532706E-01 -9.3773354970502809E-01 -atom 6.5985909999999999E+00 7.1627219999999996E+00 6.7163719999999998E+00 O -2.1017673830372843E-01 0.0000000000000000E+00 -1.9904794193817941E+00 -5.5209922235872835E+00 1.8712373772878181E+00 -atom 5.8164559999999996E+00 5.9575180000000003E+00 7.9438969999999998E+00 H 1.2517733116590243E-01 0.0000000000000000E+00 5.7393430581987053E+00 4.4873206343486665E+00 4.3165796228978465E-01 -atom 5.2527549999999996E+00 8.2507500000000000E+00 5.9574350000000003E+00 H 1.0729242542391047E-01 0.0000000000000000E+00 -1.9750929165889102E+00 2.6912848135623122E+00 -1.3351274217471334E+00 -atom 6.2141280000000005E+00 1.6936289120000001E+01 1.1911167120000002E+01 O -2.4269829703701765E-01 0.0000000000000000E+00 8.0305283590585297E-01 -2.2575528828881294E-01 4.5873925210647561E+00 -atom 6.3734469999999996E+00 1.5483409119999997E+01 1.3109008120000002E+01 H 1.0149522156078045E-01 0.0000000000000000E+00 -8.2921888609747074E-01 1.8598324317173669E+00 -6.7690913979802703E-01 -atom 6.2152149999999997E+00 1.6291240120000001E+01 1.0134869999999999E+01 H 1.1597989782684337E-01 0.0000000000000000E+00 -2.2431288981580991E-01 -1.6329876449894880E+00 -2.7807063157683323E+00 -atom 1.8920193120000000E+01 1.8192229120000000E+01 6.5713679999999997E+00 O -2.3569119983233042E-01 0.0000000000000000E+00 -1.3235987554297775E+00 -4.0521963453065881E+00 -1.6344235609844238E-01 -atom 1.8550553120000000E+01 1.6994950119999999E+01 5.1568189999999996E+00 H 1.2503935896984247E-01 0.0000000000000000E+00 -8.4267341095294657E-01 2.2599443231474030E+00 3.4294502791388934E+00 -atom 2.0155638119999999E+01 1.9496784120000001E+01 5.9858079999999996E+00 H 1.2354150584159108E-01 0.0000000000000000E+00 2.1396738967834836E+00 1.5965279328385076E+00 -5.1237550401323606E-01 -energy -4.8942619208041415E+03 -charge 2.8171909249863347E-15 -end diff --git a/src/interface/LAMMPS/fix_nnp.cpp b/src/interface/LAMMPS/fix_nnp.cpp deleted file mode 100644 index aedda842eb..0000000000 --- a/src/interface/LAMMPS/fix_nnp.cpp +++ /dev/null @@ -1,972 +0,0 @@ -/* ---------------------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -#include "fix_nnp.h" -#include -#include -#include -#include -#include -#include "pair_nnp.h" -#include "atom.h" -#include "comm.h" -#include "domain.h" // check for periodicity -#include "neighbor.h" -#include "neigh_list.h" -#include "neigh_request.h" -#include "update.h" -#include "force.h" -#include "group.h" -#include "pair.h" -#include "memory.h" -#include "error.h" -#include "utils.h" -#include //time - -using namespace LAMMPS_NS; -using namespace FixConst; -using namespace std::chrono; - -#define EV_TO_KCAL_PER_MOL 14.4 -#define SQR(x) ((x)*(x)) -#define CUBE(x) ((x)*(x)*(x)) -#define MIN_NBRS 100 -#define SAFE_ZONE 1.2 -#define DANGER_ZONE 0.90 -#define MIN_CAP 50 - - -FixNNP::FixNNP(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg), pertype_option(NULL) -{ - if (narg<9 || narg>10) error->all(FLERR,"Illegal fix nnp command"); - - nevery = utils::inumeric(FLERR,arg[3],false,lmp); - if (nevery <= 0) error->all(FLERR,"Illegal fix nnp command"); - - int len = strlen(arg[8]) + 1; - pertype_option = new char[len]; - strcpy(pertype_option,arg[8]); - - nnp = NULL; - nnp = (PairNNP *) force->pair_match("^nnp",0); - nnp->chi = NULL; - nnp->hardness = NULL; - nnp->sigmaSqrtPi = NULL; - nnp->gammaSqrt2 = NULL; - nnp->screening_info = NULL; - - // User-defined minimization parameters used in pair_nnp as well - // TODO: read only on proc 0 and then Bcast ? - nnp->grad_tol = utils::numeric(FLERR,arg[4],false,lmp); //tolerance for gradient check - nnp->min_tol = utils::numeric(FLERR,arg[5],false,lmp); //tolerance - nnp->step = utils::numeric(FLERR,arg[6],false,lmp); //initial nnp->step size - nnp->maxit = utils::inumeric(FLERR,arg[7],false,lmp); //maximum number of iterations - - - // TODO: check these initializations and allocations - coords = xf = yf = zf = nullptr; - xbuf = nullptr; - int natoms = atom->natoms; - int nloc = atom->nlocal; - xbufsize = 3*natoms; - memory->create(coords,3*natoms,"fix_nnp:coords"); - memory->create(xbuf,xbufsize,"fix_nnp:buf"); - xf = &coords[0*natoms]; - yf = &coords[1*natoms]; - zf = &coords[2*natoms]; - ntotal = 0; - - /* - * - * n = n_cap = 0; - N = 0; - m_fill = m_cap = 0; - pack_flag = 0; - Q = NULL; - nprev = 4; - comm_forward = comm_reverse = 1; - Q_hist = NULL; - grow_arrays(atom->nmax); - atom->add_callback(0); - for (int i = 0; i < atom->nmax; i++) - for (int j = 0; j < nprev; ++j) - Q_hist[i][j] = 0; - */ -} - -/* ---------------------------------------------------------------------- */ - -FixNNP::~FixNNP() -{ - if (copymode) return; - - delete[] pertype_option; - - // unregister callbacks to this fix from Atom class - atom->delete_callback(id,0); - - //memory->destroy(Q_hist); - memory->destroy(nnp->chi); - memory->destroy(nnp->hardness); - memory->destroy(nnp->sigmaSqrtPi); - memory->destroy(nnp->gammaSqrt2); - - memory->destroy(xbuf); - memory->destroy(coords); - memory->destroy(xf); - memory->destroy(yf); - memory->destroy(zf); -} - -void FixNNP::post_constructor() -{ - pertype_parameters(pertype_option); - -} - -int FixNNP::setmask() -{ - int mask = 0; - mask |= PRE_FORCE; - mask |= PRE_FORCE_RESPA; - mask |= MIN_PRE_FORCE; - return mask; -} - -void FixNNP::init() -{ - if (!atom->q_flag) - error->all(FLERR,"Fix nnp requires atom attribute q"); - - ngroup = group->count(igroup); - if (ngroup == 0) error->all(FLERR,"Fix nnp group has no atoms"); - - // need a half neighbor list w/ Newton off and ghost neighbors - // built whenever re-neighboring occurs - - int irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->pair = 0; - neighbor->requests[irequest]->fix = 1; - neighbor->requests[irequest]->newton = 2; - neighbor->requests[irequest]->ghost = 1; - - isPeriodic(); - // TODO : do we really need a full NL in periodic cases ? - if (periodic) { // periodic : full neighborlist - neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->full = 1; - nnp->ewaldPrecision = nnp->interface.getEwaldPrecision(); // read precision from n2p2 - } - -} - -void FixNNP::pertype_parameters(char *arg) -{ - if (strcmp(arg,"nnp") == 0) { - nnpflag = 1; - Pair *pair = force->pair_match("nnp",0); - if (pair == NULL) error->all(FLERR,"No pair nnp for fix nnp"); - } -} - -// Allocate QEq arrays -void FixNNP::allocate_QEq() -{ - int ne = atom->ntypes; - memory->create(nnp->chi,atom->natoms + 1,"qeq:nnp->chi"); - memory->create(nnp->hardness,ne+1,"qeq:nnp->hardness"); - memory->create(nnp->sigmaSqrtPi,ne+1,"qeq:nnp->sigmaSqrtPi"); - memory->create(nnp->gammaSqrt2,ne+1,ne+1,"qeq:nnp->gammaSqrt2"); - memory->create(nnp->screening_info,5,"qeq:screening"); - - // TODO: check, these communications are from original LAMMPS code - /*MPI_Bcast(&nnp->chi[1],nloc,MPI_DOUBLE,0,world); - MPI_Bcast(&nnp->hardness[1],nloc,MPI_DOUBLE,0,world); - MPI_Bcast(&nnp->sigma[1],nloc,MPI_DOUBLE,0,world);*/ -} - -// Deallocate QEq arrays -void FixNNP::deallocate_QEq() { - memory->destroy(nnp->chi); - memory->destroy(nnp->hardness); - memory->destroy(nnp->sigmaSqrtPi); - memory->destroy(nnp->gammaSqrt2); - memory->destroy(nnp->screening_info); -} - -void FixNNP::init_list(int /*id*/, NeighList *ptr) -{ - list = ptr; -} - -void FixNNP::setup_pre_force(int vflag) -{ - deallocate_QEq(); - allocate_QEq(); - - //TODO: is this the right place to call this ? - if(periodic) nnp->kspace_setup(); - - pre_force(vflag); -} - -void FixNNP::calculate_electronegativities() -{ - // Run first set of atomic NNs - process_first_network(); - - // Read QEq arrays from n2p2 into LAMMPS - nnp->interface.getQEqParams(nnp->chi,nnp->hardness,nnp->sigmaSqrtPi,nnp->gammaSqrt2,qRef); - - // Read screening function information from n2p2 into LAMMPS - nnp->interface.getScreeningInfo(nnp->screening_info); //TODO: read function type -} - -// Runs interface.process for electronegativities -void FixNNP::process_first_network() -{ - if(nnp->interface.getNnpType() == 4) //TODO - { - // Set number of local atoms and add index and element. - nnp->interface.setLocalAtoms(atom->nlocal,atom->tag,atom->type); - - // Transfer local neighbor list to NNP interface. - nnp->transferNeighborList(); - - // Run the first NN for electronegativities - nnp->interface.process(); - } - else{ //TODO - error->all(FLERR,"This fix style can only be used with a 4G-HDNNP."); - } -} - -void FixNNP::min_setup_pre_force(int vflag) -{ - setup_pre_force(vflag); -} - -void FixNNP::min_pre_force(int vflag) -{ - pre_force(vflag); -} - -// Main calculation routine, runs before pair->compute at each timennp->step -void FixNNP::pre_force(int /*vflag*/) { - - double *q = atom->q; - - // Calculate atomic electronegativities \Chi_i - calculate_electronegativities(); - - // Calculate the current total charge - // TODO: communication - double Qtot = 0.0; - int n = atom->nlocal; - for (int i = 0; i < n; i++) { - Qtot += q[i]; - } - qRef = Qtot; - - auto start = high_resolution_clock::now(); - // Minimize QEq energy and calculate atomic charges - calculate_QEqCharges(); - - auto stop = high_resolution_clock::now(); - auto duration = duration_cast(stop - start); - std::cout << duration.count() << '\n'; - - /*Qtot = 0.0; - for (int i=0; i < atom->nlocal; i++) - { - std::cout << atom->q[i] << '\n'; - Qtot += atom->q[i]; - } - std::cout << "Total charge : " << Qtot << '\n'; //TODO: remove, for debugging - */ - - /*gather_positions(); // parallelization based on dump_dcd.cpp - - if (comm->me != 0) - { - for (int i = 0; i < 12; i++) - { - std::cout << xf[i] << '\t' << yf[i] << '\t' << zf[i] << '\n'; - } - for (int i = 0; i < 36; i++) - { - //std::cout << xbuf[i] << '\n'; - } - } - - exit(0); - - - for (int i = 0; i < n; i++) { - std::cout << atom->q[i] << '\n'; - } - exit(0);*/ - - /*double t_start, t_end; - - if (update->ntimennp->step % nevery) return; - if (comm->me == 0) t_start = MPI_Wtime(); - - n = atom->nlocal; - N = atom->nlocal + atom->nghost; - - // grow arrays if necessary - // need to be atom->nmax in length - - if (atom->nmax > nmax) reallocate_storage(); - if (n > n_cap * DANGER_ZONE || m_fill > m_cap * DANGER_ZONE) - //reallocate_matrix(); - */ - /*if (comm->me == 0) { - t_end = MPI_Wtime(); - qeq_time = t_end - t_start; - }*/ -} - - -// QEq energy function, $E_{QEq}$ -// TODO: communication -double FixNNP::QEq_f(const gsl_vector *v) -{ - int i,j,jmap; - int *tag = atom->tag; - int *type = atom->type; - int nlocal = atom->nlocal; - int nall = atom->natoms; - - double dx, dy, dz, rij; - double qi,qj; - double **x = atom->x; - double *q = atom->q; - - double E_qeq_loc,E_qeq; - double E_elec_loc,E_scr_loc,E_scr; - double E_real,E_recip,E_self; // for periodic examples - double iiterm,ijterm; - double sf_real,sf_im; - - - // TODO: indices & electrostatic energy - E_qeq = 0.0; - E_scr = 0.0; - nnp->E_elec = 0.0; - if (periodic) - { - //TODO: add an i-j loop, j over neighbors (realcutoff) - double sqrt2eta = (sqrt(2.0) * nnp->ewaldEta); - double c1 = 0; // counter for real-space operations - E_recip = 0.0; - E_real = 0.0; - E_self = 0.0; - for (i = 0; i < nlocal; i++) // over local atoms - { - qi = gsl_vector_get(v, i); - double qi2 = qi * qi; - // Self term - E_self += qi2 * (1 / (2.0 * nnp->sigmaSqrtPi[type[i]]) - - 1 / (sqrt(2.0 * M_PI) * nnp->ewaldEta)); - E_qeq += nnp->chi[i] * qi + 0.5 * nnp->hardness[type[i]] * qi2; - E_scr -= qi2 / (2.0 * nnp->sigmaSqrtPi[type[i]]); // self screening term - // Real Term - // TODO: we loop over the full neighbor list, this can be optimized - for (int jj = 0; jj < list->numneigh[i]; ++jj) { - j = list->firstneigh[i][jj]; - j &= NEIGHMASK; - jmap = atom->map(tag[j]); //TODO: check - qj = gsl_vector_get(v, jmap); - dx = x[i][0] - x[j][0]; - dy = x[i][1] - x[j][1]; - dz = x[i][2] - x[j][2]; - rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); - double erfcRij = (erfc(rij / sqrt2eta) - erfc(rij / nnp->gammaSqrt2[type[i]][type[jmap]])) / rij; - double real = 0.5 * qi * qj * erfcRij; - E_real += real; - if (rij <= nnp->screening_info[2]) { - E_scr += 0.5 * qi * qj * erf(rij/nnp->gammaSqrt2[type[i]][type[jmap]])*(nnp->screening_f(rij) - 1) / rij; - } - } - } - // Reciprocal Term - for (int k = 0; k < nnp->kcount; k++) // over k-space - { - sf_real = 0.0; - sf_im = 0.0; - // TODO: this loop over all atoms can be replaced by a MPIallreduce ? - for (i = 0; i < nall; i++) //TODO: discuss this additional inner loop - { - qi = gsl_vector_get(v,i); - sf_real += qi * nnp->sfexp_rl[k][i]; - sf_im += qi * nnp->sfexp_im[k][i]; - } - // TODO: sf_real->sf_real_all or MPIAllreduce for E_recip ? - E_recip += nnp->kcoeff[k] * (pow(sf_real,2) + pow(sf_im,2)); - } - nnp->E_elec = E_real + E_self + E_recip; - E_qeq += nnp->E_elec; - }else - { - // first loop over local atoms - for (i = 0; i < nlocal; i++) { - qi = gsl_vector_get(v,i); - // add i terms here - iiterm = qi * qi / (2.0 * nnp->sigmaSqrtPi[type[i]]); - E_qeq += iiterm + nnp->chi[i]*qi + 0.5*nnp->hardness[type[i]]*qi*qi; - nnp->E_elec += iiterm; - E_scr -= iiterm; - // second loop over 'all' atoms - for (j = i + 1; j < nall; j++) { - qj = gsl_vector_get(v, j); - dx = x[j][0] - x[i][0]; - dy = x[j][1] - x[i][1]; - dz = x[j][2] - x[i][2]; - rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); - ijterm = (erf(rij / nnp->gammaSqrt2[type[i]][type[j]]) / rij); - E_qeq += ijterm * qi * qj; - nnp->E_elec += ijterm; - if(rij <= nnp->screening_info[2]) { - E_scr += ijterm * (nnp->screening_f(rij) - 1); - } - } - } - } - - nnp->E_elec = nnp->E_elec + E_scr; // add screening energy - - - //MPI_Allreduce(E_qeq_loc,E_qeq,1,MPI_DOUBLE,MPI_SUM,world); - - return E_qeq; -} - -// QEq energy function - wrapper -double FixNNP::QEq_f_wrap(const gsl_vector *v, void *params) -{ - return static_cast(params)->QEq_f(v); -} - -// QEq energy gradient, $\partial E_{QEq} / \partial Q_i$ -// TODO: communication -void FixNNP::QEq_df(const gsl_vector *v, gsl_vector *dEdQ) -{ - int i,j,jmap; - int nlocal = atom->nlocal; - int nall = atom->natoms; - int *tag = atom->tag; - int *type = atom->type; - - double dx, dy, dz, rij; - double qi,qj; - double **x = atom->x; - double *q = atom->q; - - double grad; - double grad_sum; - double grad_i; - double jsum,ksum; //summation over neighbors & kspace respectively - double recip_sum; - double sf_real,sf_im; - - //gsl_vector *dEdQ_loc; - //dEdQ_loc = gsl_vector_alloc(nsize); - - grad_sum = 0.0; - if (periodic) - { - double sqrt2eta = (sqrt(2.0) * nnp->ewaldEta); - for (i = 0; i < nlocal; i++) // over local atoms - { - qi = gsl_vector_get(v,i); - // Reciprocal contribution - ksum = 0.0; - for (int k = 0; k < nnp->kcount; k++) // over k-space - { - sf_real = 0.0; - sf_im = 0.0; - //TODO: this second loop should be over all, could this be saved ? - for (j = 0; j < nlocal; j++) - { - qj = gsl_vector_get(v,j); - sf_real += qj * nnp->sfexp_rl[k][j]; - sf_im += qj * nnp->sfexp_im[k][j]; - } - ksum += 2.0 * nnp->kcoeff[k] * - (sf_real * nnp->sfexp_rl[k][i] + sf_im * nnp->sfexp_im[k][i]); - } - // Real contribution - over neighbors - jsum = 0.0; - for (int jj = 0; jj < list->numneigh[i]; ++jj) { - j = list->firstneigh[i][jj]; - j &= NEIGHMASK; - jmap = atom->map(tag[j]); //TODO: check - qj = gsl_vector_get(v, jmap); - dx = x[i][0] - x[j][0]; - dy = x[i][1] - x[j][1]; - dz = x[i][2] - x[j][2]; - rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); - double erfcRij = (erfc(rij / sqrt2eta) - erfc(rij / nnp->gammaSqrt2[type[i]][type[jmap]])); - jsum += qj * erfcRij / rij; - } - grad = jsum + ksum + nnp->chi[i] + nnp->hardness[type[i]]*qi + - qi * (1/(nnp->sigmaSqrtPi[type[i]])- 2/(nnp->ewaldEta * sqrt(2.0 * M_PI))); - grad_sum += grad; - gsl_vector_set(dEdQ,i,grad); - } - }else - { - // first loop over local atoms - for (i = 0; i < nlocal; i++) { // TODO: indices - qi = gsl_vector_get(v,i); - // second loop over 'all' atoms - jsum = 0.0; - for (j = 0; j < nall; j++) { - if (j != i) { - qj = gsl_vector_get(v, j); - dx = x[j][0] - x[i][0]; - dy = x[j][1] - x[i][1]; - dz = x[j][2] - x[i][2]; - rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); - jsum += qj * erf(rij / nnp->gammaSqrt2[type[i]][type[j]]) / rij; - } - } - grad = nnp->chi[i] + nnp->hardness[type[i]]*qi + qi/(nnp->sigmaSqrtPi[type[i]]) + jsum; - grad_sum += grad; - gsl_vector_set(dEdQ,i,grad); - } - } - - // Gradient projection //TODO: communication ? - for (i = 0; i < nall; i++){ - grad_i = gsl_vector_get(dEdQ,i); - gsl_vector_set(dEdQ,i,grad_i - (grad_sum)/nall); - } - - //MPI_Allreduce(dEdQ_loc,dEdQ,atom->natoms,MPI_DOUBLE,MPI_SUM,world); -} - -// QEq energy gradient - wrapper -void FixNNP::QEq_df_wrap(const gsl_vector *v, void *params, gsl_vector *df) -{ - static_cast(params)->QEq_df(v, df); -} - -// QEq f*df, $E_{QEq} * (\partial E_{QEq} / \partial Q_i)$ -void FixNNP::QEq_fdf(const gsl_vector *v, double *f, gsl_vector *df) -{ - *f = QEq_f(v); - QEq_df(v, df); -} - -// QEq f*df - wrapper -void FixNNP::QEq_fdf_wrap(const gsl_vector *v, void *params, double *E, gsl_vector *df) -{ - static_cast(params)->QEq_fdf(v, E, df); -} - -// Main minimization routine -// TODO: communication -void FixNNP::calculate_QEqCharges() -{ - size_t iter = 0; - int status; - int i,j; - int nsize; - - double *q = atom->q; - double qsum_it; - double gradsum; - double qi; - double df,alpha; - - nsize = atom->natoms; // total number of atoms - - gsl_vector *Q; // charge vector - QEq_minimizer.n = nsize; // it should be n_all in the future - QEq_minimizer.f = &QEq_f_wrap; // function pointer f(x) - QEq_minimizer.df = &QEq_df_wrap; // function pointer df(x) - QEq_minimizer.fdf = &QEq_fdf_wrap; - QEq_minimizer.params = this; - - // Allocation : set initial guess is the current charge vector - Q = gsl_vector_alloc(nsize); - for (i = 0; i < nsize; i++) { - gsl_vector_set(Q,i,q[i]); - } - - // TODO: is bfgs2 standard ? - //T = gsl_multimin_fdfminimizer_conjugate_pr; // minimization algorithm - T = gsl_multimin_fdfminimizer_vector_bfgs2; - s = gsl_multimin_fdfminimizer_alloc(T, nsize); - gsl_multimin_fdfminimizer_set(s, &QEq_minimizer, Q, nnp->step, nnp->min_tol); // tol = 0 might be expensive ??? - do - { - iter++; - qsum_it = 0.0; - gradsum = 0.0; - status = gsl_multimin_fdfminimizer_iterate(s); - - // Projection (enforcing constraints) - // TODO: could this be done more efficiently ? - for(i = 0; i < nsize; i++) { - qsum_it = qsum_it + gsl_vector_get(s->x, i); // total charge after the minimization nnp->step - } - - for(i = 0; i < nsize; i++) { - qi = gsl_vector_get(s->x,i); - gsl_vector_set(s->x,i, qi - (qsum_it-qRef)/nsize); // charge projection - } - - status = gsl_multimin_test_gradient(s->gradient, nnp->grad_tol); // check for convergence - - if (status == GSL_SUCCESS) - printf ("Minimum charge distribution is found at iteration : %d\n", iter); - - } - while (status == GSL_CONTINUE && iter < nnp->maxit); - - // Read charges into LAMMPS atom->q array before deallocating - for (i = 0; i < nsize; i++) { - q[i] = gsl_vector_get(s->x,i); - } - - // Deallocation - gsl_multimin_fdfminimizer_free(s); - gsl_vector_free(Q); -} - -// Check if the system is periodic -void FixNNP::isPeriodic() -{ - if (domain->nonperiodic == 0) periodic = true; - else periodic = false; -} - - -void FixNNP::pack_positions() -{ - int m,n; - //tagint *tag = atom->tag; - double **x = atom->x; - //int *mask = atom->mask; - int nlocal = atom->nlocal; - - m = n = 0; - - for (int i = 0; i < nlocal; i++) - { - //if (mask[i] & groupbit) { - xbuf[m++] = x[i][0]; - xbuf[m++] = x[i][1]; - xbuf[m++] = x[i][2]; - //ids[n++] = tag[i]; - //} - } -} - -void FixNNP::gather_positions() -{ - int tmp,nlines; - int size_one = 1; - int nme = atom->nlocal; //TODO this should be fixed - int me = comm->me; - int nprocs = comm->nprocs; - - MPI_Status status; - MPI_Request request; - - pack_positions(); - - // TODO: check all parameters and clean - if (me == 0) { - for (int iproc = 0; iproc < nprocs; iproc++) { - if (iproc) { - //MPI_Irecv(xbuf,maxbuf*size_one,MPI_DOUBLE,me+iproc,0,world,&request); - MPI_Irecv(xbuf,xbufsize,MPI_DOUBLE,me+iproc,0,world,&request); - MPI_Send(&tmp,0,MPI_INT,me+iproc,0,world); - MPI_Wait(&request,&status); - MPI_Get_count(&status,MPI_DOUBLE,&nlines); - nlines /= size_one; // TODO : do we need ? - } else nlines = nme; - std::cout << 165 << '\n'; - std::cout << nlines << '\n'; - // copy buf atom coords into 3 global arrays - int m = 0; - for (int i = 0; i < nlines; i++) { //TODO : check this - //std::cout << xbuf[m] << '\n'; - xf[ntotal] = xbuf[m++]; - yf[ntotal] = xbuf[m++]; - zf[ntotal] = xbuf[m++]; - ntotal++; - } - std::cout << ntotal << '\n'; - // if last chunk of atoms in this snapshot, write global arrays to file - /*if (ntotal == natoms) { - ntotal = 0; - }*/ - } - //if (flush_flag && fp) fflush(fp); - } - else { - MPI_Recv(&tmp,0,MPI_INT,me,0,world,MPI_STATUS_IGNORE); - MPI_Rsend(xbuf,xbufsize,MPI_DOUBLE,me,0,world); - } -} - - -/// Fix communication subroutines inherited from the parent Fix class -/// They are used in all fixes in LAMMPS, TODO: check, they might be helpful for us as well - -/* ---------------------------------------------------------------------- - memory usage of local atom-based arrays -------------------------------------------------------------------------- */ - -double FixNNP::memory_usage() -{ - double bytes; - - bytes = atom->nmax*2 * sizeof(double); // Q_hist - bytes += atom->nmax*11 * sizeof(double); // storage - bytes += n_cap*2 * sizeof(int); // matrix... - bytes += m_cap * sizeof(int); - bytes += m_cap * sizeof(double); - - return bytes; -} - - -int FixNNP::pack_forward_comm(int n, int *list, double *buf, - int /*pbc_flag*/, int * /*pbc*/) -{ - int m; - - if (pack_flag == 1) - for(m = 0; m < n; m++) buf[m] = d[list[m]]; - else if (pack_flag == 2) - for(m = 0; m < n; m++) buf[m] = Q[list[m]]; - else if (pack_flag == 4) - for(m = 0; m < n; m++) buf[m] = atom->q[list[m]]; - else if (pack_flag == 5) { - m = 0; - for(int i = 0; i < n; i++) { - int j = 2 * list[i]; - buf[m++] = d[j ]; - buf[m++] = d[j+1]; - } - return m; - } - return n; -} - -void FixNNP::unpack_forward_comm(int n, int first, double *buf) -{ - int i, m; - - if (pack_flag == 1) - for(m = 0, i = first; m < n; m++, i++) d[i] = buf[m]; - else if (pack_flag == 2) - for(m = 0, i = first; m < n; m++, i++) Q[i] = buf[m]; - else if (pack_flag == 4) - for(m = 0, i = first; m < n; m++, i++) atom->q[i] = buf[m]; - else if (pack_flag == 5) { - int last = first + n; - m = 0; - for(i = first; i < last; i++) { - int j = 2 * i; - d[j ] = buf[m++]; - d[j+1] = buf[m++]; - } - } -} - -int FixNNP::pack_reverse_comm(int n, int first, double *buf) -{ - int i, m; - if (pack_flag == 5) { - m = 0; - int last = first + n; - for(i = first; i < last; i++) { - int indxI = 2 * i; - buf[m++] = q[indxI ]; - buf[m++] = q[indxI+1]; - } - return m; - } else { - for (m = 0, i = first; m < n; m++, i++) buf[m] = q[i]; - return n; - } -} - -void FixNNP::unpack_reverse_comm(int n, int *list, double *buf) -{ - if (pack_flag == 5) { - int m = 0; - for(int i = 0; i < n; i++) { - int indxI = 2 * list[i]; - q[indxI ] += buf[m++]; - q[indxI+1] += buf[m++]; - } - } else { - for (int m = 0; m < n; m++) q[list[m]] += buf[m]; - } -} - -/* ---------------------------------------------------------------------- - allocate fictitious charge arrays -------------------------------------------------------------------------- */ - -void FixNNP::grow_arrays(int nmax) -{ - memory->grow(Q_hist,nmax,nprev,"qeq:Q_hist"); -} - -/* ---------------------------------------------------------------------- - copy values within fictitious charge arrays -------------------------------------------------------------------------- */ - -void FixNNP::copy_arrays(int i, int j, int /*delflag*/) -{ - for (int m = 0; m < nprev; m++) { - Q_hist[j][m] = Q_hist[i][m]; - } -} - -/* ---------------------------------------------------------------------- - pack values in local atom-based array for exchange with another proc -------------------------------------------------------------------------- */ -int FixNNP::pack_exchange(int i, double *buf) -{ - for (int m = 0; m < nprev; m++) buf[m] = Q_hist[i][m]; - return nprev; - //for (int m = 0; m < nprev; m++) buf[nprev+m] = t_hist[i][m]; - //return nprev*2; - -} - -/* ---------------------------------------------------------------------- - unpack values in local atom-based array from exchange with another proc -------------------------------------------------------------------------- */ - -int FixNNP::unpack_exchange(int nlocal, double *buf) -{ - for (int m = 0; m < nprev; m++) Q_hist[nlocal][m] = buf[m]; - return nprev; - //for (int m = 0; m < nprev; m++) t_hist[nlocal][m] = buf[nprev+m]; - //return nprev*2; -} - -double FixNNP::parallel_norm( double *v, int n) -{ - int i; - double my_sum, norm_sqr; - - int ii; - int *ilist; - - ilist = list->ilist; - - my_sum = 0.0; - norm_sqr = 0.0; - for (ii = 0; ii < n; ++ii) { - i = ilist[ii]; - if (atom->mask[i] & groupbit) - my_sum += SQR( v[i]); - } - - MPI_Allreduce( &my_sum, &norm_sqr, 1, MPI_DOUBLE, MPI_SUM, world); - - return sqrt( norm_sqr); -} - -double FixNNP::parallel_dot( double *v1, double *v2, int n) -{ - int i; - double my_dot, res; - - int ii; - int *ilist; - - ilist = list->ilist; - - my_dot = 0.0; - res = 0.0; - for (ii = 0; ii < n; ++ii) { - i = ilist[ii]; - if (atom->mask[i] & groupbit) - my_dot += v1[i] * v2[i]; - } - - MPI_Allreduce( &my_dot, &res, 1, MPI_DOUBLE, MPI_SUM, world); - - return res; -} - -double FixNNP::parallel_vector_acc( double *v, int n) -{ - int i; - double my_acc, res; - - int ii; - int *ilist; - - ilist = list->ilist; - - my_acc = 0.0; - res = 0.0; - for (ii = 0; ii < n; ++ii) { - i = ilist[ii]; - if (atom->mask[i] & groupbit) - my_acc += v[i]; - } - - MPI_Allreduce( &my_acc, &res, 1, MPI_DOUBLE, MPI_SUM, world); - - return res; -} - -void FixNNP::vector_sum( double* dest, double c, double* v, - double d, double* y, int k) -{ - int kk; - int *ilist; - - ilist = list->ilist; - - for (--k; k>=0; --k) { - kk = ilist[k]; - if (atom->mask[kk] & groupbit) - dest[kk] = c * v[kk] + d * y[kk]; - } -} -void FixNNP::vector_add( double* dest, double c, double* v, int k) -{ - int kk; - int *ilist; - - ilist = list->ilist; - - for (--k; k>=0; --k) { - kk = ilist[k]; - if (atom->mask[kk] & groupbit) - dest[kk] += c * v[kk]; - } -} - - - - - diff --git a/src/interface/LAMMPS/fix_nnp.h b/src/interface/LAMMPS/fix_nnp.h deleted file mode 100644 index 001884bdef..0000000000 --- a/src/interface/LAMMPS/fix_nnp.h +++ /dev/null @@ -1,122 +0,0 @@ -/* -*- c++ -*- ---------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ -#ifdef FIX_CLASS - -FixStyle(nnp,FixNNP) - -#else - -#ifndef LMP_FIX_NNP_H -#define LMP_FIX_NNP_H - -#include -#include "fix.h" -#include "InterfaceLammps.h" - - -namespace LAMMPS_NS { - - class FixNNP : public Fix { - friend class PairNNP; - public: - FixNNP(class LAMMPS *, int, char **); - ~FixNNP(); - - int setmask(); - virtual void post_constructor(); - virtual void init(); - void init_list(int,class NeighList *); - void setup_pre_force(int); - virtual void pre_force(int); - - //void setup_pre_force_respa(int, int); - //void pre_force_respa(int, int, int); - - void min_setup_pre_force(int); - void min_pre_force(int); - - int matvecs; - double qeq_time; - - protected: - - class PairNNP *nnp; // interface to NNP pair_style - class NeighList *list; - char *pertype_option; - - bool periodic; // true if periodic - double qRef; // total reference charge of the system - double *Q; - - virtual void pertype_parameters(char*); - void isPeriodic(); // true if periodic - void calculate_electronegativities(); - void process_first_network(); // run first NN and calculate atomic electronegativities - void allocate_QEq(); // allocate QEq arrays - void deallocate_QEq(); // deallocate QEq arrays - void map_localids(); - - /// QEq energy minimization via gsl - gsl_multimin_function_fdf QEq_minimizer; // find a better name - const gsl_multimin_fdfminimizer_type *T; - gsl_multimin_fdfminimizer *s; - double QEq_f(const gsl_vector*); // f : QEq energy as a function of atomic charges - void QEq_df(const gsl_vector*, gsl_vector*); // df : Gradient of QEq energy with respect to atomic charges - void QEq_fdf(const gsl_vector*, double*, gsl_vector*); // fdf - static double QEq_f_wrap(const gsl_vector*, void*); // wrapper function of f - static void QEq_df_wrap(const gsl_vector*, void*, gsl_vector*); // wrapper function of df - static void QEq_fdf_wrap(const gsl_vector*, void*, double*, gsl_vector*); // wrapper function of fdf - void calculate_QEqCharges(); // QEq minimizer - - /// Global storage - double *coords,*xf,*yf,*zf; // global arrays for atom positions - double *xbuf; // memory for atom positions - int ntotal; - int xbufsize; - - void pack_positions(); // pack atom->x into xbuf - void gather_positions(); - - - /// Matrix Approach (DEPRECATED and to be deleted) - int nevery,nnpflag; - int n, N, m_fill; - int n_cap, m_cap; - int pack_flag; - bigint ngroup; - int nprev; - double **Q_hist; - double *p, *q, *r, *d; - virtual int pack_forward_comm(int, int *, double *, int, int *); - virtual void unpack_forward_comm(int, int, double *); - virtual int pack_reverse_comm(int, int, double *); - virtual void unpack_reverse_comm(int, int *, double *); - virtual double memory_usage(); - virtual void grow_arrays(int); - virtual void copy_arrays(int, int, int); - virtual int pack_exchange(int, double *); - virtual int unpack_exchange(int, double *); - - virtual double parallel_norm( double*, int ); - virtual double parallel_dot( double*, double*, int ); - virtual double parallel_vector_acc( double*, int ); - - virtual void vector_sum(double*,double,double*,double,double*,int); - virtual void vector_add(double*, double, double*,int); - - }; - -} - -#endif -#endif diff --git a/src/interface/LAMMPS/pair_nnp.cpp b/src/interface/LAMMPS/pair_nnp.cpp deleted file mode 100644 index 49957de653..0000000000 --- a/src/interface/LAMMPS/pair_nnp.cpp +++ /dev/null @@ -1,1597 +0,0 @@ -// Copyright 2018 Andreas Singraber (University of Vienna) -// -// This Source Code Form is subject to the terms of the Mozilla Public -// License, v. 2.0. If a copy of the MPL was not distributed with this -// file, You can obtain one at http://mozilla.org/MPL/2.0/. - -#include -#include -#include -#include -#include //exit(0); -#include "pair_nnp.h" -#include "atom.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "neigh_request.h" -#include "memory.h" -#include "error.h" -#include "update.h" -#include "domain.h" // for the periodicity check -#include "fix_nnp.h" -#include //time - - -#define SQR(x) ((x)*(x)) -#define MIN_NBRS 100 -#define MIN_CAP 50 -#define DANGER_ZONE 0.90 -#define SAFE_ZONE 1.2 - - -using namespace LAMMPS_NS; -using namespace std::chrono; - -/* ---------------------------------------------------------------------- */ - -PairNNP::PairNNP(LAMMPS *lmp) : Pair(lmp) -{ - -} - -/* ---------------------------------------------------------------------- - check if allocated, since class can be destructed when incomplete -------------------------------------------------------------------------- */ - -PairNNP::~PairNNP() -{ - if (periodic) - { - deallocate_kspace(); - } -} - -void PairNNP::compute(int eflag, int vflag) -{ - if(eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = eflag_global = eflag_atom = 0; - - if (interface.getNnpType() == 2) //2G-HDNNPs // TODO: replace integers with types - { - // Set number of local atoms and add index and element. - interface.setLocalAtoms(atom->nlocal,atom->tag,atom->type); - - // Transfer local neighbor list to NNP interface. - transferNeighborList(); - - // Compute symmetry functions, atomic neural networks and add up energy. - interface.process(); - - // Do all stuff related to extrapolation warnings. - if(showew == true || showewsum > 0 || maxew >= 0) { - handleExtrapolationWarnings(); - } - - // get short-range forces of local and ghost atoms. - interface.getForces(atom->f); - - }else if (interface.getNnpType() == 4) //4G-HDNNPs - { - - //auto start = high_resolution_clock::now(); - transferCharges(); - - // Run second set of NNs for the short range contributions - interface.process(); - - // Get short-range forces of local and ghost atoms. - interface.getForces(atom->f); - - // Calculate dEelecdQ and add pEelecpr contribution to the total force vector - calculateElecDerivatives(dEdQ,atom->f); // TODO: calculate fElec separately ? - - // Read dEdG array from n2p2 - interface.getdEdQ(dEdQ); - - // Calculate lambda vector that is necessary for optimized force calculation - calculateForceLambda(); // TODO: calculate lambdaElec separately ? - - // Add electrostatic contributions and calculate final force vector - calculateElecForce(atom->f); - - //auto stop = high_resolution_clock::now(); - //auto duration = duration_cast(stop - start); - //std::cout << duration.count() << '\n'; - - //std::cout << "kmax : " << kcount << '\n'; - //std::cout << "Ewald Pre : " << ewaldPrecision << '\n'; - - - // Do all stuff related to extrapolation warnings. - if(showew == true || showewsum > 0 || maxew >= 0) { - handleExtrapolationWarnings(); - } - - } - // Add energy contribution to total energy. - if (eflag_global) - ev_tally(0,0,atom->nlocal,1,interface.getEnergy(),E_elec,0.0,0.0,0.0,0.0); //TODO: check if Eelec is added - - // Add atomic energy if requested (CAUTION: no physical meaning!). - if (eflag_atom) - for (int i = 0; i < atom->nlocal; ++i) - eatom[i] = interface.getAtomicEnergy(i); - - // If virial needed calculate via F dot r. - if (vflag_fdotr) virial_fdotr_compute(); -} - -/* ---------------------------------------------------------------------- - global settings -------------------------------------------------------------------------- */ - -void PairNNP::settings(int narg, char **arg) -{ - int iarg = 0; - - if (narg == 0) error->all(FLERR,"Illegal pair_style command"); - - // default settings - int len = strlen("nnp/") + 1; - directory = new char[len]; - strcpy(directory,"nnp/"); - showew = true; - showewsum = 0; - maxew = 0; - resetew = false; - cflength = 1.0; - cfenergy = 1.0; - len = strlen("") + 1; - emap = new char[len]; - strcpy(emap,""); - numExtrapolationWarningsTotal = 0; - numExtrapolationWarningsSummary = 0; - - while(iarg < narg) { - // set NNP directory - if (strcmp(arg[iarg],"dir") == 0) { - if (iarg+2 > narg) - error->all(FLERR,"Illegal pair_style command"); - delete[] directory; - len = strlen(arg[iarg+1]) + 2; - directory = new char[len]; - sprintf(directory, "%s/", arg[iarg+1]); - iarg += 2; - // element mapping - } else if (strcmp(arg[iarg],"emap") == 0) { - if (iarg+2 > narg) - error->all(FLERR,"Illegal pair_style command"); - delete[] emap; - len = strlen(arg[iarg+1]) + 1; - emap = new char[len]; - sprintf(emap, "%s", arg[iarg+1]); - iarg += 2; - // show extrapolation warnings - } else if (strcmp(arg[iarg],"showew") == 0) { - if (iarg+2 > narg) - error->all(FLERR,"Illegal pair_style command"); - if (strcmp(arg[iarg+1],"yes") == 0) - showew = true; - else if (strcmp(arg[iarg+1],"no") == 0) - showew = false; - else - error->all(FLERR,"Illegal pair_style command"); - iarg += 2; - // show extrapolation warning summary - } else if (strcmp(arg[iarg],"showewsum") == 0) { - if (iarg+2 > narg) - error->all(FLERR,"Illegal pair_style command"); - showewsum = utils::inumeric(FLERR,arg[iarg+1],false,lmp); - iarg += 2; - // maximum allowed extrapolation warnings - } else if (strcmp(arg[iarg],"maxew") == 0) { - if (iarg+2 > narg) - error->all(FLERR,"Illegal pair_style command"); - maxew = utils::inumeric(FLERR,arg[iarg+1],false,lmp); - iarg += 2; - // reset extrapolation warning counter - } else if (strcmp(arg[iarg],"resetew") == 0) { - if (iarg+2 > narg) - error->all(FLERR,"Illegal pair_style command"); - if (strcmp(arg[iarg+1],"yes") == 0) - resetew = true; - else if (strcmp(arg[iarg+1],"no") == 0) - resetew = false; - else - error->all(FLERR,"Illegal pair_style command"); - iarg += 2; - // length unit conversion factor - } else if (strcmp(arg[iarg],"cflength") == 0) { - if (iarg+2 > narg) - error->all(FLERR,"Illegal pair_style command"); - cflength = utils::numeric(FLERR,arg[iarg+1],false,lmp); - iarg += 2; - // energy unit conversion factor - } else if (strcmp(arg[iarg],"cfenergy") == 0) { - if (iarg+2 > narg) - error->all(FLERR,"Illegal pair_style command"); - cfenergy = utils::numeric(FLERR,arg[iarg+1],false,lmp); - iarg += 2; - } else error->all(FLERR,"Illegal pair_style command"); - } -} - -/* ---------------------------------------------------------------------- - set coeffs for one or more type pairs -------------------------------------------------------------------------- */ - -void PairNNP::coeff(int narg, char **arg) -{ - if (!allocated) allocate(); - - if (narg != 3) error->all(FLERR,"Incorrect args for pair coefficients"); - - int ilo,ihi,jlo,jhi; - - utils::bounds(FLERR,arg[0],1,atom->ntypes,ilo,ihi,error); - utils::bounds(FLERR,arg[1],1,atom->ntypes,jlo,jhi,error); - - maxCutoffRadius = utils::numeric(FLERR,arg[2],false,lmp); - - // TODO: Check how this flag is set. - int count = 0; - for(int i=ilo; i<=ihi; i++) { - for(int j=MAX(jlo,i); j<=jhi; j++) { - setflag[i][j] = 1; - count++; - } - } - - if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); -} - -/* ---------------------------------------------------------------------- - init specific to this pair style -------------------------------------------------------------------------- */ - -void PairNNP::init_style() -{ - int irequest = neighbor->request((void *) this); - neighbor->requests[irequest]->pair = 1; - neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->full = 1; - - // Return immediately if NNP setup is already completed. - if (interface.isInitialized()) return; - - // Activate screen and logfile output only for rank 0. - if (comm->me == 0) { - if (lmp->screen != NULL) - interface.log.registerCFilePointer(&(lmp->screen)); - if (lmp->logfile != NULL) - interface.log.registerCFilePointer(&(lmp->logfile)); - } - - ///TODO: add nnpType - // Initialize interface on all processors. - interface.initialize(directory, - emap, - showew, - resetew, - showewsum, - maxew, - cflength, - cfenergy, - maxCutoffRadius, - atom->ntypes, - comm->me); - - // LAMMPS cutoff radius (given via pair_coeff) should not be smaller than - // maximum symmetry function cutoff radius. - if (maxCutoffRadius < interface.getMaxCutoffRadius()) - error->all(FLERR,"Inconsistent cutoff radius"); - - if (interface.getNnpType() == 4) - { - isPeriodic(); - // TODO: add cutoff update - if (periodic) - { - //maxCutoffRadius = fmax(maxCutoffRadius, screening_info[2]); - //maxCutoffRadius = getOverallCutoffRadius(maxCutoffRadius); - }else - { - //maxCutoffRadius = fmax(maxCutoffRadius, screening_info[2]); - } - } - -} - -/* ---------------------------------------------------------------------- - init neighbor list(TODO: check this) -------------------------------------------------------------------------- */ - -void PairNNP::init_list(int /*id*/, NeighList *ptr) -{ - list = ptr; -} - -/* ---------------------------------------------------------------------- - init for one type pair i,j and corresponding j,i -------------------------------------------------------------------------- */ - -double PairNNP::init_one(int i, int j) -{ - // TODO: Check how this actually works for different cutoffs. - return maxCutoffRadius; -} - -/* ---------------------------------------------------------------------- - proc 0 writes to restart file -------------------------------------------------------------------------- */ - -void PairNNP::write_restart(FILE *fp) -{ - return; -} - -/* ---------------------------------------------------------------------- - proc 0 reads from restart file, bcasts -------------------------------------------------------------------------- */ - -void PairNNP::read_restart(FILE *fp) -{ - return; -} - -/* ---------------------------------------------------------------------- - proc 0 writes to restart file -------------------------------------------------------------------------- */ - -void PairNNP::write_restart_settings(FILE *fp) -{ - return; -} - -/* ---------------------------------------------------------------------- - proc 0 reads from restart file, bcasts -------------------------------------------------------------------------- */ - -void PairNNP::read_restart_settings(FILE *fp) -{ - return; -} - -/* ---------------------------------------------------------------------- - allocate all arrays -------------------------------------------------------------------------- */ - -void PairNNP::allocate() -{ - allocated = 1; - int n = atom->ntypes; - int natoms = atom->natoms; // TODO : should this be nlocal ? - - memory->create(setflag,n+1,n+1,"pair:setflag"); - for (int i = 1; i <= n; i++) - for (int j = i; j <= n; j++) - setflag[i][j] = 0; - - memory->create(cutsq,n+1,n+1,"pair:cutsq"); - - // TODO: add an if an initialize only for 4G - // Allocate and initialize 4g-related arrays - dEdQ = NULL; - forceLambda = NULL; - memory->create(dEdQ,natoms+1,"pair:dEdQ"); - memory->create(forceLambda,natoms+1,"pair:forceLambda"); - memory->create(dChidxyz,natoms+1,3,"pair:dChidxyz"); - for (int i = 0; i < natoms+1; i++) // TODO: do we need these initializations ? - { - forceLambda[i] = 0.0; - dEdQ[i] = 0.0; - } - // Allocate and initialize k-space related arrays if periodic - //if (periodic) - { - allocate_kspace(); - kmax = 0; - kmax_created = 0; - kxvecs = kyvecs = kzvecs = nullptr; - kcoeff = nullptr; - //sfacrl = sfacim = sfacrl_all = sfacim_all = nullptr; // these are from LAMMPS, might be needed - cs = sn = nullptr; - kcount = 0; - } - -} - -// TODO: check, j became jmap -void PairNNP::transferNeighborList() -{ - // Transfer neighbor list to NNP. - double rc2 = maxCutoffRadius * maxCutoffRadius; - for (int ii = 0; ii < list->inum; ++ii) { - int i = list->ilist[ii]; - for (int jj = 0; jj < list->numneigh[i]; ++jj) { - int j = list->firstneigh[i][jj]; - j &= NEIGHMASK; - int jmap = atom->map(atom->tag[j]); - double dx = atom->x[i][0] - atom->x[j][0]; - double dy = atom->x[i][1] - atom->x[j][1]; - double dz = atom->x[i][2] - atom->x[j][2]; - double d2 = dx * dx + dy * dy + dz * dz; - if (d2 <= rc2) { - interface.addNeighbor(i,jmap,atom->tag[j],atom->type[j],dx,dy,dz,d2); - } - } - } -} - -void PairNNP::handleExtrapolationWarnings() -{ - // Get number of extrapolation warnings for local atoms. - // TODO: Is the conversion from std::size_t to long ok? - long numCurrentEW = (long)interface.getNumExtrapolationWarnings(); - - // Update (or set, resetew == true) total warnings counter. - if (resetew) numExtrapolationWarningsTotal = numCurrentEW; - else numExtrapolationWarningsTotal += numCurrentEW; - - // Update warnings summary counter. - if(showewsum > 0) { - numExtrapolationWarningsSummary += numCurrentEW; - } - - // If requested write extrapolation warnings. - // Requires communication of all symmetry functions statistics entries to - // rank 0. - if(showew > 0) { - // First collect an overview of extrapolation warnings per process. - long* numEWPerProc = NULL; - if(comm->me == 0) numEWPerProc = new long[comm->nprocs]; - MPI_Gather(&numCurrentEW, 1, MPI_LONG, numEWPerProc, 1, MPI_LONG, 0, world); - - if(comm->me == 0) { - for(int i=1;inprocs;i++) { - if(numEWPerProc[i] > 0) { - long bs = 0; - MPI_Status ms; - // Get buffer size. - MPI_Recv(&bs, 1, MPI_LONG, i, 0, world, &ms); - char* buf = new char[bs]; - // Receive buffer. - MPI_Recv(buf, bs, MPI_BYTE, i, 0, world, &ms); - interface.extractEWBuffer(buf, bs); - delete[] buf; - } - } - interface.writeExtrapolationWarnings(); - } - else if(numCurrentEW > 0) { - // Get desired buffer length for all extrapolation warning entries. - long bs = interface.getEWBufferSize(); - // Allocate and fill buffer. - char* buf = new char[bs]; - interface.fillEWBuffer(buf, bs); - // Send buffer size and buffer. - MPI_Send(&bs, 1, MPI_LONG, 0, 0, world); - MPI_Send(buf, bs, MPI_BYTE, 0, 0, world); - delete[] buf; - } - - if(comm->me == 0) delete[] numEWPerProc; - } - - // If requested gather number of warnings to display summary. - if(showewsum > 0 && update->ntimestep % showewsum == 0) { - long globalEW = 0; - // Communicate the sum over all processors to proc 0. - MPI_Reduce(&numExtrapolationWarningsSummary, - &globalEW, 1, MPI_LONG, MPI_SUM, 0, world); - // Write to screen or logfile. - if(comm->me == 0) { - if(screen) { - fprintf(screen, - "### NNP EW SUMMARY ### TS: %10ld EW %10ld EWPERSTEP %10.3E\n", - update->ntimestep, - globalEW, - double(globalEW) / showewsum); - } - if(logfile) { - fprintf(logfile, - "### NNP EW SUMMARY ### TS: %10ld EW %10ld EWPERSTEP %10.3E\n", - update->ntimestep, - globalEW, - double(globalEW) / showewsum); - } - } - // Reset summary counter. - numExtrapolationWarningsSummary = 0; - } - - // Stop if maximum number of extrapolation warnings is exceeded. - if (numExtrapolationWarningsTotal > maxew) { - error->one(FLERR,"Too many extrapolation warnings"); - } - - // Reset internal extrapolation warnings counters. - interface.clearExtrapolationWarnings(); -} - -// Write atomic charges into n2p2 -void PairNNP::transferCharges() -{ - for (int i = 0; i < atom->nlocal; ++i) { - interface.addCharge(i,atom->q[i]); - } -} - -// forceLambda function -double PairNNP::forceLambda_f(const gsl_vector *v) -{ - int i,j,jmap; - int *type = atom->type; - int nlocal = atom->nlocal; - int *tag = atom->tag; - int nall = atom->natoms; - - double **x = atom->x; - double dx, dy, dz, rij; - double lambda_i,lambda_j; - double E_lambda; - double iiterm,ijterm; - double sf_real,sf_im; - - E_lambda = 0.0; - if (periodic) - { - double sqrt2eta = (sqrt(2.0) * ewaldEta); - double E_recip = 0.0; - double E_real = 0.0; - double E_self = 0.0; - for (i = 0; i < nlocal; i++) // over local atoms - { - lambda_i = gsl_vector_get(v, i); - double lambda_i2 = lambda_i * lambda_i; - - // Self term - E_self += lambda_i2 * (1 / (2.0 * sigmaSqrtPi[type[i]]) - 1 / (sqrt(2.0 * M_PI) * ewaldEta)); - E_lambda += dEdQ[i] * lambda_i + 0.5 * hardness[type[i]] * lambda_i2; - // Real Term - // TODO: we loop over the full neighbor list, this can be optimized - for (int jj = 0; jj < list->numneigh[i]; ++jj) { - j = list->firstneigh[i][jj]; - j &= NEIGHMASK; - jmap = atom->map(tag[j]); //TODO: check, required for the function minimization ? - lambda_j = gsl_vector_get(v, jmap); - dx = x[i][0] - x[j][0]; - dy = x[i][1] - x[j][1]; - dz = x[i][2] - x[j][2]; - rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); - double erfcRij = (erfc(rij / sqrt2eta) - erfc(rij / gammaSqrt2[type[i]][type[jmap]])) / rij; - double real = 0.5 * lambda_i * lambda_j * erfcRij; - E_real += real; - } - } - // Reciprocal Term - for (int k = 0; k < kcount; k++) // over k-space - { - sf_real = 0.0; - sf_im = 0.0; - for (i = 0; i < nlocal; i++) //TODO: discuss this additional inner loop - { - lambda_i = gsl_vector_get(v,i); - sf_real += lambda_i * sfexp_rl[k][i]; - sf_im += lambda_i * sfexp_im[k][i]; - } - E_recip += kcoeff[k] * (pow(sf_real,2) + pow(sf_im,2)); - } - E_lambda += E_real + E_self + E_recip; - }else - { - // first loop over local atoms - for (i = 0; i < nlocal; i++) { - lambda_i = gsl_vector_get(v,i); - // add i terms here - iiterm = lambda_i * lambda_i / (2.0 * sigmaSqrtPi[type[i]]); - E_lambda += iiterm + dEdQ[i]*lambda_i + 0.5*hardness[type[i]]*lambda_i*lambda_i; - // second loop over 'all' atoms - for (j = i + 1; j < nall; j++) { - lambda_j = gsl_vector_get(v, j); - dx = x[j][0] - x[i][0]; - dy = x[j][1] - x[i][1]; - dz = x[j][2] - x[i][2]; - rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); - ijterm = lambda_i * lambda_j * (erf(rij / gammaSqrt2[type[i]][type[j]]) / rij); - E_lambda += ijterm; - } - } - } - - return E_lambda; -} - -// forceLambda function - wrapper -double PairNNP::forceLambda_f_wrap(const gsl_vector *v, void *params) -{ - return static_cast(params)->forceLambda_f(v); -} - -// forceLambda gradient -void PairNNP::forceLambda_df(const gsl_vector *v, gsl_vector *dEdLambda) -{ - int i,j,jmap; - int nlocal = atom->nlocal; - int nall = atom->natoms; - int *tag = atom->tag; - int *type = atom->type; - - double dx, dy, dz, rij; - double lambda_i,lambda_j; - double **x = atom->x; - - double val; - double grad; - double grad_sum,grad_i; - double local_sum; - double sf_real,sf_im; - - grad_sum = 0.0; - if (periodic) - { - double sqrt2eta = (sqrt(2.0) * ewaldEta); - for (i = 0; i < nlocal; i++) // over local atoms - { - lambda_i = gsl_vector_get(v,i); - // Reciprocal contribution - double ksum = 0.0; - for (int k = 0; k < kcount; k++) // over k-space - { - sf_real = 0.0; - sf_im = 0.0; - //TODO: this second loop should be over all, could this be saved ? - for (j = 0; j < nlocal; j++) - { - lambda_j = gsl_vector_get(v,j); - sf_real += lambda_j * sfexp_rl[k][j]; - sf_im += lambda_j * sfexp_im[k][j]; - } - ksum += 2.0 * kcoeff[k] * (sf_real * sfexp_rl[k][i] + sf_im * sfexp_im[k][i]); - } - // Real contribution - over neighbors - double jsum = 0.0; - for (int jj = 0; jj < list->numneigh[i]; ++jj) { - j = list->firstneigh[i][jj]; - j &= NEIGHMASK; - jmap = atom->map(tag[j]); - lambda_j = gsl_vector_get(v, jmap); - dx = x[i][0] - x[j][0]; - dy = x[i][1] - x[j][1]; - dz = x[i][2] - x[j][2]; - rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); - double erfcRij = (erfc(rij / sqrt2eta) - erfc(rij / gammaSqrt2[type[i]][type[jmap]])); - jsum += lambda_j * erfcRij / rij; - } - grad = jsum + ksum + dEdQ[i] + hardness[type[i]]*lambda_i + - lambda_i * (1/(sigmaSqrtPi[type[i]])- 2/(ewaldEta * sqrt(2.0 * M_PI))); - grad_sum += grad; - gsl_vector_set(dEdLambda,i,grad); - } - }else - { - // first loop over local atoms - for (i = 0; i < nlocal; i++) { // TODO: indices - lambda_i = gsl_vector_get(v,i); - local_sum = 0.0; - // second loop over 'all' atoms - for (j = 0; j < nall; j++) { - if (j != i) { - lambda_j = gsl_vector_get(v, j); - dx = x[j][0] - x[i][0]; - dy = x[j][1] - x[i][1]; - dz = x[j][2] - x[i][2]; - rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); - local_sum += lambda_j * erf(rij / gammaSqrt2[type[i]][type[j]]) / rij; - } - } - val = dEdQ[i] + hardness[type[i]]*lambda_i + - lambda_i/(sigmaSqrtPi[type[i]]) + local_sum; - grad_sum = grad_sum + val; - gsl_vector_set(dEdLambda,i,val); - } - } - - // Gradient projection //TODO: communication ? - for (i = 0; i < nall; i++){ - grad_i = gsl_vector_get(dEdLambda,i); - gsl_vector_set(dEdLambda,i,grad_i - (grad_sum)/nall); - } - -} - -// forceLambda gradient - wrapper -void PairNNP::forceLambda_df_wrap(const gsl_vector *v, void *params, gsl_vector *df) -{ - static_cast(params)->forceLambda_df(v, df); -} - -// forceLambda f*df -void PairNNP::forceLambda_fdf(const gsl_vector *v, double *f, gsl_vector *df) -{ - *f = forceLambda_f(v); - forceLambda_df(v, df); -} - -// forceLambda f*df - wrapper -void PairNNP::forceLambda_fdf_wrap(const gsl_vector *v, void *params, double *f, gsl_vector *df) -{ - static_cast(params)->forceLambda_fdf(v, f, df); -} - -// Calculate forcelambda vector $\lambda_i$ that is required for optimized force calculation -void PairNNP::calculateForceLambda() -{ - size_t iter = 0; - int i,j; - int nsize,status; - - double psum_it; - double gradsum; - double lambda_i; - - nsize = atom->natoms; - gsl_vector *x; // charge vector in our case - - forceLambda_minimizer.n = nsize; - forceLambda_minimizer.f = &forceLambda_f_wrap; - forceLambda_minimizer.df = &forceLambda_df_wrap; - forceLambda_minimizer.fdf = &forceLambda_fdf_wrap; - forceLambda_minimizer.params = this; - - // TODO : check - x = gsl_vector_alloc(nsize); - for (i = 0; i < nsize; i++) { - gsl_vector_set(x,i,forceLambda[i]); - } - - //T = gsl_multimin_fdfminimizer_conjugate_fr; - T = gsl_multimin_fdfminimizer_vector_bfgs2; - s = gsl_multimin_fdfminimizer_alloc(T, nsize); - - gsl_multimin_fdfminimizer_set(s, &forceLambda_minimizer, x, step, min_tol); // tol = 0 might be expensive ??? - do - { - iter++; - psum_it = 0.0; - status = gsl_multimin_fdfminimizer_iterate(s); - - // Projection - for(i = 0; i < nsize; i++) { - psum_it = psum_it + gsl_vector_get(s->x, i); - } - for(i = 0; i < nsize; i++) { - lambda_i = gsl_vector_get(s->x,i); - gsl_vector_set(s->x,i, lambda_i - psum_it/nsize); // projection - } - - status = gsl_multimin_test_gradient(s->gradient, grad_tol); - - if (status == GSL_SUCCESS) - printf ("Minimum forceLambda is found at iteration: %d\n",iter); - - } - while (status == GSL_CONTINUE && iter < maxit); - - // read charges before deallocating x - be careful with indices ! - for (i = 0; i < nsize; i++) { - forceLambda[i] = gsl_vector_get(s->x,i); - } - gsl_multimin_fdfminimizer_free(s); - gsl_vector_free(x); -} - -// Calculate $dEelec/dQ_i$ and add $\partial Eelec/\partial Q_i$ contribution to the total force vector -void PairNNP::calculateElecDerivatives(double *dEelecdQ, double **f) -{ - int i,j,jmap; - int nlocal = atom->nlocal; - int nall = atom->natoms; - int *tag = atom->tag; - int *type = atom->type; - - double **x = atom->x; - double *q = atom->q; - double qi,qj; - double dx,dy,dz; - double rij,rij2,erfrij; - double gams2; - double sij,tij; - double fsrij,dfsrij; // corrections due to screening - - // TODO: parallelization - for (i = 0; i < nlocal; i++) - { - qi = q[i]; - if (periodic) - { - double sqrt2eta = (sqrt(2.0) * ewaldEta); - double ksum = 0.0; - //TODO: do we need this loop? - for (j = 0; j < nall; j++) - { - double Aij = 0.0; - qj = q[j]; - if (i != j) - { - dx = x[i][0] - x[j][0]; - dy = x[i][1] - x[j][1]; - dz = x[i][2] - x[j][2]; - // Reciprocal part - for (int k = 0; k < kcount; k++) { - double kdr = dx*kxvecs[k]*unitk[0] + dy*kyvecs[k]*unitk[1] - + dz*kzvecs[k]*unitk[2]; - Aij += 2.0 * kcoeff[k] * cos(kdr); - } - dEelecdQ[i] += qj * Aij; - } - } - // Kspace term // TODO: could this be done in above loop ? - for (int k = 0; k < kcount; k++) - { - ksum += 2 * kcoeff[k]; - } - dEelecdQ[i] += qi * (ksum - 2 / (sqrt2eta * sqrt(M_PI))); - // Real term over neighbors - for (int jj = 0; jj < list->numneigh[i]; ++jj) { - j = list->firstneigh[i][jj]; - j &= NEIGHMASK; - jmap = atom->map(tag[j]); - qj = q[jmap]; - dx = x[i][0] - x[j][0]; - dy = x[i][1] - x[j][1]; - dz = x[i][2] - x[j][2]; - rij2 = SQR(dx) + SQR(dy) + SQR(dz); - rij = sqrt(rij2); - - //if (rij >= screening_info[2]) break; // TODO: check - - gams2 = gammaSqrt2[type[i]][type[jmap]]; - erfrij = erf(rij / gams2); - fsrij = screening_f(rij); - dfsrij = screening_df(rij); - - sij = erfrij * (fsrij - 1) / rij; - tij = (2 / (sqrt(M_PI)*gams2) * exp(- pow(rij / gams2,2)) * - (fsrij - 1) + erfrij*dfsrij - erfrij*(fsrij-1)/rij) / rij2; - double Aij = (erfc(rij / sqrt2eta) - erfc(rij / gams2)) / rij; - - dEelecdQ[i] += qj * (sij + Aij); - /*pEelecpr[i][0] += qi * qj * dx * tij; - pEelecpr[i][1] += qi * qj * dy * tij; - pEelecpr[i][2] += qi * qj * dz * tij;*/ - f[i][0] -= qi * qj * dx * tij; - f[i][1] -= qi * qj * dy * tij; - f[i][2] -= qi * qj * dz * tij; - } - }else - { - for (j = 0; j < nall; j++) - { - if (i != j) - { - dx = x[i][0] - x[j][0]; - dy = x[i][1] - x[j][1]; - dz = x[i][2] - x[j][2]; - qj = q[j]; - rij2 = SQR(dx) + SQR(dy) + SQR(dz); - rij = sqrt(rij2); - gams2 = gammaSqrt2[type[i]][type[j]]; - - erfrij = erf(rij / gams2); - fsrij = screening_f(rij); - dfsrij = screening_df(rij); - - sij = erfrij * (fsrij - 1) / rij; - tij = (2 / (sqrt(M_PI)*gams2) * exp(- pow(rij / gams2,2)) * - (fsrij - 1) + erfrij*dfsrij - erfrij*(fsrij-1)/rij) / rij2; - - dEelecdQ[i] += qj * ((erfrij/rij) + sij); - f[i][0] -= qi * qj * dx * tij; - f[i][1] -= qi * qj * dy * tij; - f[i][2] -= qi * qj * dz * tij; - } - } - } - } -} - -// Calculate electrostatic forces and add to atomic force vectors -void PairNNP::calculateElecForce(double **f) -{ - - int i,j,k; - int nlocal = atom->nlocal; - int nall = atom->natoms; - int *tag = atom->tag; - int *type = atom->type; - - double rij; - double qi,qj,qk; - double *q = atom->q; - double **x = atom->x; - double delr,gams2; - double dx,dy,dz; - - // TODO:parallelization - for (i = 0; i < nlocal; i++) { - qi = q[i]; - int ne = 0; - reinitialize_dChidxyz(); - interface.getdChidxyz(i, dChidxyz); - if (periodic) { - double sqrt2eta = (sqrt(2.0) * ewaldEta); - for (j = 0; j < nall; j++) { - double jt0 = 0; - double jt1 = 0; - double jt2 = 0; - qj = q[j]; - if (i == j) { - /// Reciprocal Contribution - for (k = 0; k < nall; k++) { - if (k != i) { - qk = q[k]; - dx = x[i][0] - x[k][0]; - dy = x[i][1] - x[k][1]; - dz = x[i][2] - x[k][2]; - double ksx = 0; - double ksy = 0; - double ksz = 0; - for (int kk = 0; kk < kcount; kk++) { - double kx = kxvecs[kk] * unitk[0]; - double ky = kyvecs[kk] * unitk[1]; - double kz = kzvecs[kk] * unitk[2]; - double kdr = dx * kx + dy * ky + dz * kz; - ksx -= 2.0 * kcoeff[kk] * sin(kdr) * kx; - ksy -= 2.0 * kcoeff[kk] * sin(kdr) * ky; - ksz -= 2.0 * kcoeff[kk] * sin(kdr) * kz; - } - jt0 += ksx * qk; - jt1 += ksy * qk; - jt2 += ksz * qk; - } - } - /// Real contribution - for (int jj = 0; jj < list->numneigh[i]; ++jj) { - k = list->firstneigh[i][jj]; // use k here as j was used above - k &= NEIGHMASK; - int jmap = atom->map(tag[k]); // local index of a global neighbor - qk = q[jmap]; // neighbor charge - dx = x[i][0] - x[k][0]; - dy = x[i][1] - x[k][1]; - dz = x[i][2] - x[k][2]; - double rij2 = SQR(dx) + SQR(dy) + SQR(dz); - rij = sqrt(rij2); - gams2 = gammaSqrt2[type[i]][type[jmap]]; - delr = (2 / sqrt(M_PI) * (-exp(-pow(rij / sqrt2eta, 2)) - / sqrt2eta + exp(-pow(rij / gams2, 2)) / gams2) - - 1 / rij * (erfc(rij / sqrt2eta) - erfc(rij / gams2))) / rij2; - jt0 += dx * delr * qk; - jt1 += dy * delr * qk; - jt2 += dz * delr * qk; - } - - } else { - /// Reciprocal Contribution - dx = x[i][0] - x[j][0]; - dy = x[i][1] - x[j][1]; - dz = x[i][2] - x[j][2]; - double ksx = 0; - double ksy = 0; - double ksz = 0; - for (int kk = 0; kk < kcount; kk++) { - double kx = kxvecs[kk] * unitk[0]; - double ky = kyvecs[kk] * unitk[1]; - double kz = kzvecs[kk] * unitk[2]; - double kdr = dx * kx + dy * ky + dz * kz; - ksx -= 2.0 * kcoeff[kk] * sin(kdr) * kx; - ksy -= 2.0 * kcoeff[kk] * sin(kdr) * ky; - ksz -= 2.0 * kcoeff[kk] * sin(kdr) * kz; - } - jt0 += ksx * qi; - jt1 += ksy * qi; - jt2 += ksz * qi; - /// Real Contribution - for (int jj = 0; jj < list->numneigh[j]; ++jj) { - k = list->firstneigh[j][jj]; // use k here as j was used above - k &= NEIGHMASK; - int jmap = atom->map(tag[k]); // local index of a global neighbor - if (jmap == i) { - //qk = q[jmap]; // neighbor charge - dx = x[k][0] - x[j][0]; - dy = x[k][1] - x[j][1]; - dz = x[k][2] - x[j][2]; - double rij2 = SQR(dx) + SQR(dy) + SQR(dz); - rij = sqrt(rij2); - if (rij >= real_cut) break; - gams2 = gammaSqrt2[type[i]][type[j]]; - delr = (2 / sqrt(M_PI) * (-exp(-pow(rij / sqrt2eta, 2)) - / sqrt2eta + exp(-pow(rij / gams2, 2)) / gams2) - - 1 / rij * (erfc(rij / sqrt2eta) - erfc(rij / gams2))) / rij2; - jt0 += dx * delr * qi; - jt1 += dy * delr * qi; - jt2 += dz * delr * qi; - } - } - } - //pEelecpr[i][0] += 0.5 * qj * jt0; - //pEelecpr[i][1] += 0.5 * qj * jt1; - //pEelecpr[i][2] += 0.5 * qj * jt2; - f[i][0] -= (forceLambda[j] * (jt0 + dChidxyz[j][0]) + 0.5 * qj * jt0); - f[i][1] -= (forceLambda[j] * (jt1 + dChidxyz[j][1]) + 0.5 * qj * jt1); - f[i][2] -= (forceLambda[j] * (jt2 + dChidxyz[j][2]) + 0.5 * qj * jt2); - } - } else { - // Over all atoms in the system - for (j = 0; j < nall; j++) { - double jt0 = 0; - double jt1 = 0; - double jt2 = 0; - qj = q[j]; - if (i == j) { - // We have to loop over all atoms once again to calculate dAdrQ terms - for (k = 0; k < nall; k++) { - if (k != i) { - qk = q[k]; - dx = x[i][0] - x[k][0]; - dy = x[i][1] - x[k][1]; - dz = x[i][2] - x[k][2]; - double rij2 = SQR(dx) + SQR(dy) + SQR(dz); - rij = sqrt(rij2); - - gams2 = gammaSqrt2[type[i]][type[k]]; - delr = (2 / (sqrt(M_PI) * gams2) * exp(-pow(rij / gams2, 2)) - erf(rij / gams2) / rij); - - jt0 += (dx / rij2) * delr * qk; - jt1 += (dy / rij2) * delr * qk; - jt2 += (dz / rij2) * delr * qk; - } - } - } else { - dx = x[i][0] - x[j][0]; - dy = x[i][1] - x[j][1]; - dz = x[i][2] - x[j][2]; - double rij2 = SQR(dx) + SQR(dy) + SQR(dz); - rij = sqrt(rij2); - - gams2 = gammaSqrt2[type[i]][type[j]]; - delr = (2 / (sqrt(M_PI) * gams2) * exp(-pow(rij / gams2, 2)) - erf(rij / gams2) / rij); - - jt0 = (dx / rij2) * delr * qi; - jt1 = (dy / rij2) * delr * qi; - jt2 = (dz / rij2) * delr * qi; - } - f[i][0] -= (forceLambda[j] * (jt0 + dChidxyz[j][0]) + 0.5 * qj * jt0); - f[i][1] -= (forceLambda[j] * (jt1 + dChidxyz[j][1]) + 0.5 * qj * jt1); - f[i][2] -= (forceLambda[j] * (jt2 + dChidxyz[j][2]) + 0.5 * qj * jt2); - } - } - } - - if (periodic) deallocate_kspace(); //TODO: remove this, it is a workaround -} - -// Re-initialize $\partial \Chi/\partial x_i$ array (derivatives of electronegativities w.r.t. positions) -// TODO: check, do we really need this ? -void PairNNP::reinitialize_dChidxyz() -{ - for (int i = 0; i < atom->nlocal; i++) - for (int j = 0; j < 3; j++) - dChidxyz[i][j] = 0.0; -} - -// Calculate screening function -// TODO : add other function types -double PairNNP::screening_f(double r) -{ - double x; - - if (r >= screening_info[2]) return 1.0; - else if (r <= screening_info[1]) return 0.0; - else - { - x = (r-screening_info[1])*screening_info[3]; - return 1.0 - 0.5*(cos(M_PI*x)+1); - } -} - -// Calculate derivative of the screening function -// TODO : add other function types -double PairNNP::screening_df(double r) { - - double x; - - if (r >= screening_info[2] || r <= screening_info[1]) return 0.0; - else { - x = (r - screening_info[1]) * screening_info[3]; - return -screening_info[3] * (-M_PI_2 * sin(M_PI * x)); - } -} - -// Check for periodicity -void PairNNP::isPeriodic() -{ - if (domain->nonperiodic == 0) periodic = true; - else periodic = false; -} - -// Calculate overall cutoff radius for 4G-neighlist -// TODO: not implemented yet -double PairNNP::getOverallCutoffRadius(double sfCutoff, int numAtoms) -{ - double xprd = domain->xprd; - double yprd = domain->yprd; - double zprd = domain->zprd; - - double volume = xprd * yprd * zprd; - double eta = 1.0 / sqrt(2.0 * M_PI); - - double precision = interface.getEwaldPrecision(); //TODO: remove this from fix_nnp? - - // Regular Ewald eta. - if (numAtoms != 0) eta *= pow(volume * volume / numAtoms, 1.0 / 6.0); - // Matrix version eta. - else eta *= pow(volume, 1.0 / 3.0); - //TODO: in RuNNer they take eta = max(eta, maxval(sigma)) - - double rcutReal = sqrt(-2.0 * log(precision)) * eta; - if (rcutReal > sfCutoff) return rcutReal; - else return sfCutoff; - -} - -// Allocate k-space arrays -void PairNNP::allocate_kspace() -{ - int nloc = atom->nlocal; - - memory->create(kxvecs,kmax3d,"ewald:kxvecs"); - memory->create(kyvecs,kmax3d,"ewald:kyvecs"); - memory->create(kzvecs,kmax3d,"ewald:kzvecs"); - - memory->create(kcoeff,kmax3d,"ewald:kcoeff"); - - //memory->create(eg,kmax3d,3,"ewald:eg"); - //memory->create(vg,kmax3d,6,"ewald:vg"); - - memory->create(sfexp_rl,kmax3d,nloc,"ewald:sfexp_rl"); - memory->create(sfexp_im,kmax3d,nloc,"ewald:sfexp_im"); - //sfacrl_all = new double[kmax3d]; - //sfacim_all = new double[kmax3d]; -} - -// Deallocate k-space arrays -void PairNNP::deallocate_kspace() -{ - memory->destroy(kxvecs); - memory->destroy(kyvecs); - memory->destroy(kzvecs); - - memory->destroy(kcoeff); - //memory->destroy(eg); - //memory->destroy(vg); - - memory->destroy(sfexp_rl); - memory->destroy(sfexp_im); - //delete [] sfacrl_all; - //delete [] sfacim_all; -} - -// Setup k-space grid and run necessary subroutines -void PairNNP::kspace_setup() { - allocate_kspace(); - deallocate_kspace(); - - // TODO: 'called initially and whenever the volume is changed' ? from LAMMPS version - - int natoms = atom->natoms; - - // volume-dependent factors - double xprd = domain->xprd; - double yprd = domain->yprd; - double zprd = domain->zprd; - - // adjustment of z dimension for 2d slab Ewald - // 3d Ewald just uses zprd since slab_volfactor = 1.0 - - //double zprd_slab = zprd*slab_volfactor; - volume = xprd * yprd * zprd; - - unitk[0] = 2.0 * M_PI / xprd; - unitk[1] = 2.0 * M_PI / yprd; - unitk[2] = 2.0 * M_PI / zprd; - //unitk[2] = 2.0*MY_PI/zprd_slab; - - ewaldEta = 1.0 / sqrt(2.0 * M_PI); - // Regular Ewald eta. - //if (natoms != 0) ewaldEta *= pow(volume * volume / natoms, 1.0 / 6.0); - // Matrix version eta. ???? - //else ewaldEta *= pow(volume, 1.0 / 3.0); - ewaldEta *= pow(volume, 1.0 / 3.0); - //TODO: in RuNNer they take eta = max(eta, maxval(sigma)) - - // Cutoff radii - recip_cut = sqrt(-2.0 * log(ewaldPrecision)) / ewaldEta; - real_cut = sqrt(-2.0 * log(ewaldPrecision)) * ewaldEta; // ??? - - // TODO: calculate PBC copies - int kmax_old = kmax; - kspace_pbc(recip_cut); // get kxmax, kymax and kzmax - - kmax = MAX(kxmax, kymax); - kmax = MAX(kmax, kzmax); - kmax3d = 4 * kmax * kmax * kmax + 6 * kmax * kmax + 3 * kmax; - - double gsqxmx = unitk[0] * unitk[0] * kxmax * kxmax; - double gsqymx = unitk[1] * unitk[1] * kymax * kymax; - double gsqzmx = unitk[2] * unitk[2] * kzmax * kzmax; - gsqmx = MAX(gsqxmx, gsqymx); - gsqmx = MAX(gsqmx, gsqzmx); - - // size change ? - kxmax_orig = kxmax; - kymax_orig = kymax; - kzmax_orig = kzmax; - - deallocate_kspace(); - allocate_kspace(); - - //TODO: if size has grown ? - if (kmax > kmax_old) { - //memory->destroy(ek); - memory->destroy3d_offset(cs, -kmax_created); - memory->destroy3d_offset(sn, -kmax_created); - nmax = atom->nmax; - //memory->create(ek,nmax,3,"ewald:ek"); - memory->create3d_offset(cs, -kmax, kmax, 3, nmax, "ewald:cs"); - memory->create3d_offset(sn, -kmax, kmax, 3, nmax, "ewald:sn"); - kmax_created = kmax; - } - - kspace_coeffs(); - kspace_sfexp(); - - std::cout << "Box vol :" << volume << '\n'; - std::cout << "Real cut :" << real_cut << '\n'; - std::cout << "Recip cut :" << recip_cut << '\n'; - std::cout << "KXMAX :" << kxmax << '\n'; - std::cout << "KYMAX :" << kymax << '\n'; - std::cout << "KZMAX :" << kzmax << '\n'; - std::cout << "kcount :" << kcount << '\n'; - -} - -// Calculate k-space coefficients -//TODO: add vg and eg arrays if necessary (virial ?) -void PairNNP::kspace_coeffs() -{ - int k,l,m; - double sqk; - double preu = 4.0*M_PI/volume; - double etasq = ewaldEta*ewaldEta; - - kcount = 0; - - // (k,0,0), (0,l,0), (0,0,m) - - for (m = 1; m <= kmax; m++) { - sqk = (m*unitk[0]) * (m*unitk[0]); - if (sqk <= gsqmx) { - kxvecs[kcount] = m; - kyvecs[kcount] = 0; - kzvecs[kcount] = 0; - kcoeff[kcount] = preu*exp(-0.5*sqk*etasq)/sqk; - kcount++; - } - sqk = (m*unitk[1]) * (m*unitk[1]); - if (sqk <= gsqmx) { - kxvecs[kcount] = 0; - kyvecs[kcount] = m; - kzvecs[kcount] = 0; - kcoeff[kcount] = preu*exp(-0.5*sqk*etasq)/sqk; - kcount++; - } - sqk = (m*unitk[2]) * (m*unitk[2]); - if (sqk <= gsqmx) { - kxvecs[kcount] = 0; - kyvecs[kcount] = 0; - kzvecs[kcount] = m; - kcoeff[kcount] = preu*exp(-0.5*sqk*etasq)/sqk; - kcount++; - } - } - - // 1 = (k,l,0), 2 = (k,-l,0) - - for (k = 1; k <= kxmax; k++) { - for (l = 1; l <= kymax; l++) { - sqk = (unitk[0]*k) * (unitk[0]*k) + (unitk[1]*l) * (unitk[1]*l); - if (sqk <= gsqmx) { - kxvecs[kcount] = k; - kyvecs[kcount] = l; - kzvecs[kcount] = 0; - kcoeff[kcount] = preu*exp(-0.5*sqk*etasq)/sqk; - kcount++; - - kxvecs[kcount] = k; - kyvecs[kcount] = -l; - kzvecs[kcount] = 0; - kcoeff[kcount] = preu*exp(-0.5*sqk*etasq)/sqk; - kcount++;; - } - } - } - - // 1 = (0,l,m), 2 = (0,l,-m) - - for (l = 1; l <= kymax; l++) { - for (m = 1; m <= kzmax; m++) { - sqk = (unitk[1]*l) * (unitk[1]*l) + (unitk[2]*m) * (unitk[2]*m); - if (sqk <= gsqmx) { - kxvecs[kcount] = 0; - kyvecs[kcount] = l; - kzvecs[kcount] = m; - kcoeff[kcount] = preu*exp(-0.5*sqk*etasq)/sqk; - kcount++; - - kxvecs[kcount] = 0; - kyvecs[kcount] = l; - kzvecs[kcount] = -m; - kcoeff[kcount] = preu*exp(-0.5*sqk*etasq)/sqk; - kcount++; - } - } - } - - // 1 = (k,0,m), 2 = (k,0,-m) - - for (k = 1; k <= kxmax; k++) { - for (m = 1; m <= kzmax; m++) { - sqk = (unitk[0]*k) * (unitk[0]*k) + (unitk[2]*m) * (unitk[2]*m); - if (sqk <= gsqmx) { - kxvecs[kcount] = k; - kyvecs[kcount] = 0; - kzvecs[kcount] = m; - kcoeff[kcount] = preu*exp(-0.5*sqk*etasq)/sqk; - kcount++; - - kxvecs[kcount] = k; - kyvecs[kcount] = 0; - kzvecs[kcount] = -m; - kcoeff[kcount] = preu*exp(-0.5*sqk*etasq)/sqk; - kcount++; - } - } - } - - // 1 = (k,l,m), 2 = (k,-l,m), 3 = (k,l,-m), 4 = (k,-l,-m) - - for (k = 1; k <= kxmax; k++) { - for (l = 1; l <= kymax; l++) { - for (m = 1; m <= kzmax; m++) { - sqk = (unitk[0]*k) * (unitk[0]*k) + (unitk[1]*l) * (unitk[1]*l) + - (unitk[2]*m) * (unitk[2]*m); - if (sqk <= gsqmx) { - kxvecs[kcount] = k; - kyvecs[kcount] = l; - kzvecs[kcount] = m; - kcoeff[kcount] = preu*exp(-0.5*sqk*etasq)/sqk; - kcount++; - - kxvecs[kcount] = k; - kyvecs[kcount] = -l; - kzvecs[kcount] = m; - kcoeff[kcount] = preu*exp(-0.5*sqk*etasq)/sqk; - kcount++; - - kxvecs[kcount] = k; - kyvecs[kcount] = l; - kzvecs[kcount] = -m; - kcoeff[kcount] = preu*exp(-0.5*sqk*etasq)/sqk; - kcount++; - - kxvecs[kcount] = k; - kyvecs[kcount] = -l; - kzvecs[kcount] = -m; - kcoeff[kcount] = preu*exp(-0.5*sqk*etasq)/sqk; - kcount++; - } - } - } - } - -} - -// Calculate k-space structure factor -void PairNNP::kspace_sfexp() -{ - int i,k,l,m,n,ic; - double sqk,clpm,slpm; - - double **x = atom->x; - int nlocal = atom->nlocal; - - n = 0; - - // (k,0,0), (0,l,0), (0,0,m) - - for (ic = 0; ic < 3; ic++) { - sqk = unitk[ic]*unitk[ic]; - if (sqk <= gsqmx) { - for (i = 0; i < nlocal; i++) { - cs[0][ic][i] = 1.0; - sn[0][ic][i] = 0.0; - cs[1][ic][i] = cos(unitk[ic]*x[i][ic]); - sn[1][ic][i] = sin(unitk[ic]*x[i][ic]); - cs[-1][ic][i] = cs[1][ic][i]; - sn[-1][ic][i] = -sn[1][ic][i]; - sfexp_rl[n][i] = cs[1][ic][i]; - sfexp_im[n][i] = sn[1][ic][i]; - } - n++; - } - } - - for (m = 2; m <= kmax; m++) { - for (ic = 0; ic < 3; ic++) { - sqk = m*unitk[ic] * m*unitk[ic]; - if (sqk <= gsqmx) { - for (i = 0; i < nlocal; i++) { - cs[m][ic][i] = cs[m-1][ic][i]*cs[1][ic][i] - - sn[m-1][ic][i]*sn[1][ic][i]; - sn[m][ic][i] = sn[m-1][ic][i]*cs[1][ic][i] + - cs[m-1][ic][i]*sn[1][ic][i]; - cs[-m][ic][i] = cs[m][ic][i]; - sn[-m][ic][i] = -sn[m][ic][i]; - sfexp_rl[n][i] = cs[m][ic][i]; - sfexp_im[n][i] = sn[m][ic][i]; - } - n++; - } - } - } - - // 1 = (k,l,0), 2 = (k,-l,0) - - for (k = 1; k <= kxmax; k++) { - for (l = 1; l <= kymax; l++) { - sqk = (k*unitk[0] * k*unitk[0]) + (l*unitk[1] * l*unitk[1]); - if (sqk <= gsqmx) { - for (i = 0; i < nlocal; i++) { - sfexp_rl[n][i] = (cs[k][0][i]*cs[l][1][i] - sn[k][0][i]*sn[l][1][i]); - sfexp_im[n][i] = (sn[k][0][i]*cs[l][1][i] + cs[k][0][i]*sn[l][1][i]); - } - n++; - for (i = 0; i < nlocal; i++) { - sfexp_rl[n][i] = (cs[k][0][i]*cs[l][1][i] + sn[k][0][i]*sn[l][1][i]); - sfexp_im[n][i] = (sn[k][0][i]*cs[l][1][i] - cs[k][0][i]*sn[l][1][i]); - } - n++; - } - } - } - - // 1 = (0,l,m), 2 = (0,l,-m) - - for (l = 1; l <= kymax; l++) { - for (m = 1; m <= kzmax; m++) { - sqk = (l*unitk[1] * l*unitk[1]) + (m*unitk[2] * m*unitk[2]); - if (sqk <= gsqmx) { - for (i = 0; i < nlocal; i++) { - sfexp_rl[n][i] = (cs[l][1][i]*cs[m][2][i] - sn[l][1][i]*sn[m][2][i]); - sfexp_im[n][i] = (sn[l][1][i]*cs[m][2][i] + cs[l][1][i]*sn[m][2][i]); - } - n++; - for (i = 0; i < nlocal; i++) { - sfexp_rl[n][i] = (cs[l][1][i]*cs[m][2][i] + sn[l][1][i]*sn[m][2][i]); - sfexp_im[n][i] = (sn[l][1][i]*cs[m][2][i] - cs[l][1][i]*sn[m][2][i]); - } - n++; - } - } - } - - // 1 = (k,0,m), 2 = (k,0,-m) - - for (k = 1; k <= kxmax; k++) { - for (m = 1; m <= kzmax; m++) { - sqk = (k*unitk[0] * k*unitk[0]) + (m*unitk[2] * m*unitk[2]); - if (sqk <= gsqmx) { - for (i = 0; i < nlocal; i++) { - sfexp_rl[n][i] = (cs[k][0][i]*cs[m][2][i] - sn[k][0][i]*sn[m][2][i]); - sfexp_im[n][i] = (sn[k][0][i]*cs[m][2][i] + cs[k][0][i]*sn[m][2][i]); - } - n++; - for (i = 0; i < nlocal; i++) { - sfexp_rl[n][i] = (cs[k][0][i]*cs[m][2][i] + sn[k][0][i]*sn[m][2][i]); - sfexp_im[n][i] = (sn[k][0][i]*cs[m][2][i] - cs[k][0][i]*sn[m][2][i]); - } - n++; - } - } - } - - // 1 = (k,l,m), 2 = (k,-l,m), 3 = (k,l,-m), 4 = (k,-l,-m) - - for (k = 1; k <= kxmax; k++) { - for (l = 1; l <= kymax; l++) { - for (m = 1; m <= kzmax; m++) { - sqk = (k*unitk[0] * k*unitk[0]) + (l*unitk[1] * l*unitk[1]) + - (m*unitk[2] * m*unitk[2]); - if (sqk <= gsqmx) { - for (i = 0; i < nlocal; i++) { - clpm = cs[l][1][i]*cs[m][2][i] - sn[l][1][i]*sn[m][2][i]; - slpm = sn[l][1][i]*cs[m][2][i] + cs[l][1][i]*sn[m][2][i]; - sfexp_rl[n][i] = (cs[k][0][i]*clpm - sn[k][0][i]*slpm); - sfexp_im[n][i] = (sn[k][0][i]*clpm + cs[k][0][i]*slpm); - } - n++; - for (i = 0; i < nlocal; i++) { - clpm = cs[l][1][i]*cs[m][2][i] + sn[l][1][i]*sn[m][2][i]; - slpm = -sn[l][1][i]*cs[m][2][i] + cs[l][1][i]*sn[m][2][i]; - sfexp_rl[n][i] = (cs[k][0][i]*clpm - sn[k][0][i]*slpm); - sfexp_im[n][i] = (sn[k][0][i]*clpm + cs[k][0][i]*slpm); - } - n++; - for (i = 0; i < nlocal; i++) { - clpm = cs[l][1][i]*cs[m][2][i] + sn[l][1][i]*sn[m][2][i]; - slpm = sn[l][1][i]*cs[m][2][i] - cs[l][1][i]*sn[m][2][i]; - sfexp_rl[n][i] = (cs[k][0][i]*clpm - sn[k][0][i]*slpm); - sfexp_im[n][i] = (sn[k][0][i]*clpm + cs[k][0][i]*slpm); - } - n++; - for (i = 0; i < nlocal; i++) { - clpm = cs[l][1][i]*cs[m][2][i] - sn[l][1][i]*sn[m][2][i]; - slpm = -sn[l][1][i]*cs[m][2][i] - cs[l][1][i]*sn[m][2][i]; - sfexp_rl[n][i] = (cs[k][0][i]*clpm - sn[k][0][i]*slpm); - sfexp_im[n][i] = (sn[k][0][i]*clpm + cs[k][0][i]*slpm); - } - n++; - } - } - } - } -} - -// Generate k-space grid -void PairNNP::kspace_pbc(double rcut) -{ - - double proja = fabs(unitk[0]); - double projb = fabs(unitk[1]); - double projc = fabs(unitk[2]); - kxmax = 0; - kymax = 0; - kzmax = 0; - while (kxmax * proja <= rcut) kxmax++; - while (kymax * projb <= rcut) kymax++; - while (kzmax * projc <= rcut) kzmax++; - - return; -} - -//TODO: check, this was the original subroutine in LAMMPS that sets the K-space grid -double PairNNP::kspace_rms(int km, double prd, bigint natoms, double q2) -{ - - /*if (natoms == 0) natoms = 1; // avoid division by zero - double value = 2.0*q2*g_ewald/prd * - sqrt(1.0/(M_PI*km*natoms)) * - exp(-M_PI*M_PI*km*km/(g_ewald*g_ewald*prd*prd)); - - return value; - */ - -} diff --git a/src/interface/LAMMPS/pair_nnp.h b/src/interface/LAMMPS/pair_nnp.h deleted file mode 100644 index b0a86d7679..0000000000 --- a/src/interface/LAMMPS/pair_nnp.h +++ /dev/null @@ -1,135 +0,0 @@ -// Copyright 2018 Andreas Singraber (University of Vienna) -// -// This Source Code Form is subject to the terms of the Mozilla Public -// License, v. 2.0. If a copy of the MPL was not distributed with this -// file, You can obtain one at http://mozilla.org/MPL/2.0/. - -#ifdef PAIR_CLASS - -PairStyle(nnp,PairNNP) - -#else - -#ifndef LMP_PAIR_NNP_H -#define LMP_PAIR_NNP_H - -#include "pair.h" -#include "InterfaceLammps.h" -#include - - -namespace LAMMPS_NS { - -class PairNNP : public Pair { - friend class FixNNP; - public: - - PairNNP(class LAMMPS *); - virtual ~PairNNP(); - virtual void compute(int, int); - virtual void settings(int, char **); - virtual void coeff(int, char **); - virtual void init_style(); - virtual double init_one(int, int); - void init_list(int,class NeighList *); - virtual void write_restart(FILE *); - virtual void read_restart(FILE *); - virtual void write_restart_settings(FILE *); - virtual void read_restart_settings(FILE *); - - -protected: - - class FixNNP *fix_nnp; - - bool periodic; - bool showew; - bool resetew; - int showewsum; - int maxew; - long numExtrapolationWarningsTotal; - long numExtrapolationWarningsSummary; - double cflength; - double cfenergy; - double maxCutoffRadius; - char* directory; - char* emap; - class NeighList *list; - nnp::InterfaceLammps interface; - - double *chi,*hardness,*sigmaSqrtPi,**gammaSqrt2; // QEq arrays - double eElec; // electrostatic contribution to total energy (calculated in fix_nnp.cpp - double *dEdQ,*forceLambda,**dChidxyz; - double overallCutoff; // TODO - double grad_tol,min_tol,step; // user-defined minimization parameters - int maxit; - - virtual void allocate(); - void transferNeighborList(); - void isPeriodic(); - double getOverallCutoffRadius(double, int natoms = 0); // TODO - - void transferCharges(); - void handleExtrapolationWarnings(); - - void deallocateQEq(); - - // Minimization Setup for Force Lambda - const gsl_multimin_fdfminimizer_type *T; - gsl_multimin_fdfminimizer *s; - - gsl_multimin_function_fdf forceLambda_minimizer; - - double forceLambda_f(const gsl_vector*); - void forceLambda_df(const gsl_vector*, gsl_vector*); - void forceLambda_fdf(const gsl_vector*, double*, gsl_vector*); - static double forceLambda_f_wrap(const gsl_vector*, void*); - static void forceLambda_df_wrap(const gsl_vector*, void*, gsl_vector*); - static void forceLambda_fdf_wrap(const gsl_vector*, void*, double*, gsl_vector*); - - // Electrostatics - double gsqmx,volume; - double unitk[3]; - double q2,g_ewald; - double ewaldPrecision; // 'accuracy' in LAMMPS - double ewaldEta; // '1/g_ewald' in LAMMPS - double recip_cut,real_cut; - double E_elec; - - int *kxvecs,*kyvecs,*kzvecs; - int kxmax_orig,kymax_orig,kzmax_orig,kmax_created; - int kxmax,kymax,kzmax,kmax,kmax3d; - int kcount; - int nmax; - double *kcoeff; - double **eg,**vg; // forces and virial - double **ek; // forces ? - double **sfexp_rl,**sfexp_im; - double **sfexp_rl_all,*sfexp_im_all; // structure factors after communications ? - double ***cs,***sn; // cosine and sine grid, TODO: should we change this ? - - void calculateForceLambda(); - void calculateElecDerivatives(double*,double**); - void calculateElecForce(double**); - void reinitialize_dChidxyz(); - - void kspace_setup(); - void kspace_coeffs(); - void kspace_sfexp(); - void kspace_pbc(double); - double kspace_rms(int, double, bigint, double); - - void allocate_kspace(); - void deallocate_kspace(); - - // Screening - double *screening_info; - double screening_f(double); - double screening_df(double); - -}; - -} - -#endif -#endif diff --git a/src/interface/LAMMPS/pair_nnp_external.cpp b/src/interface/LAMMPS/pair_nnp_external.cpp deleted file mode 100644 index 72d592f356..0000000000 --- a/src/interface/LAMMPS/pair_nnp_external.cpp +++ /dev/null @@ -1,333 +0,0 @@ -// Copyright 2018 Andreas Singraber (University of Vienna) -// -// This Source Code Form is subject to the terms of the Mozilla Public -// License, v. 2.0. If a copy of the MPL was not distributed with this -// file, You can obtain one at http://mozilla.org/MPL/2.0/. - -#include -#include -#include -#include -#include -#include "pair_nnp_external.h" -#include "atom.h" -#include "comm.h" -#include "domain.h" -#include "force.h" -#include "memory.h" -#include "error.h" -#include "update.h" -#include "Atom.h" // nnp::Atom -#include "utility.h" // nnp:: - -using namespace LAMMPS_NS; -using namespace std; - -/* ---------------------------------------------------------------------- */ - -PairNNPExternal::PairNNPExternal(LAMMPS *lmp) : Pair(lmp) -{ -} - -/* ---------------------------------------------------------------------- - check if allocated, since class can be destructed when incomplete -------------------------------------------------------------------------- */ - -PairNNPExternal::~PairNNPExternal() -{ -} - -/* ---------------------------------------------------------------------- */ - -void PairNNPExternal::compute(int eflag, int vflag) -{ - if(eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = eflag_global = eflag_atom = 0; - - // Clear structure completely. - structure.reset(); - - // Set simulation box. - if (domain->nonperiodic < 2) structure.isPeriodic = true; - else structure.isPeriodic = false; - if (structure.isPeriodic) structure.isTriclinic = (bool)domain->triclinic; - structure.box[0][0] = domain->h[0] * cflength; - structure.box[0][1] = 0.0; - structure.box[0][2] = 0.0; - structure.box[1][0] = domain->h[5] * cflength; - structure.box[1][1] = domain->h[1] * cflength; - structure.box[1][2] = 0.0; - structure.box[2][0] = domain->h[4] * cflength; - structure.box[2][1] = domain->h[3] * cflength; - structure.box[2][2] = domain->h[2] * cflength; - - // Fill structure with atoms. - for (int i = 0; i < atom->nlocal; ++i) - { - structure.atoms.push_back(nnp::Atom()); - nnp::Atom& a = structure.atoms.back(); - a.r[0] = atom->x[i][0] * cflength; - a.r[1] = atom->x[i][1] * cflength; - a.r[2] = atom->x[i][2] * cflength; - a.element = atom->type[i] - 1; - structure.numAtoms++; - } - - // Write "input.data" file to disk. - structure.writeToFile(string(directory) + "input.data"); - - // Run external command and throw away stdout output. - string com = "cd " + string(directory) + "; " + string(command) + " > external.out"; - system(com.c_str()); - - // Read back in total potential energy. - ifstream f; - f.open(string(directory) + "energy.out"); - if (!f.is_open()) error->all(FLERR,"Could not open energy output file"); - string line; - double energy = 0.0; - getline(f, line); // Ignore first line, RuNNer and n2p2 have header here. - while (getline(f, line)) - { - if ((line.size() > 0) && (line.at(0) != '#')) // Ignore n2p2 header. - { - // 4th columns contains NNP energy. - sscanf(line.c_str(), "%*s %*s %*s %lf", &energy); - } - } - f.close(); - energy /= cfenergy; - - // Add energy contribution to total energy. - if (eflag_global) - ev_tally(0,0,atom->nlocal,1,energy,0.0,0.0,0.0,0.0,0.0); - - // Read back in forces. - f.open(string(directory) + "nnforces.out"); - if (!f.is_open()) error->all(FLERR,"Could not open force output file"); - int c = 0; - double const cfforce = cfenergy / cflength; - getline(f, line); // Ignore first line, RuNNer and n2p2 have header here. - while (getline(f, line)) - { - if ((line.size() > 0) && (line.at(0) != '#')) // Ignore n2p2 header. - { - if (c > atom->nlocal - 1) error->all(FLERR,"Too many atoms in force file."); - double fx; - double fy; - double fz; - sscanf(line.c_str(), "%*s %*s %*s %*s %*s %lf %lf %lf", &fx, &fy, &fz); - atom->f[c][0] = fx / cfforce; - atom->f[c][1] = fy / cfforce; - atom->f[c][2] = fz / cfforce; - c++; - } - } - - f.close(); - - // If virial needed calculate via F dot r. - // TODO: Pressure calculation is probably wrong anyway, tell user only to use - // in NVE, NVT ensemble. - if (vflag_fdotr) virial_fdotr_compute(); -} - -/* ---------------------------------------------------------------------- - global settings -------------------------------------------------------------------------- */ - -void PairNNPExternal::settings(int narg, char **arg) -{ - int iarg = 0; - - // elements list is mandatory - if (narg < 1) error->all(FLERR,"Illegal pair_style command"); - - // element list, mandatory - int len = strlen(arg[iarg]) + 1; - elements = new char[len]; - sprintf(elements, "%s", arg[iarg]); - iarg++; - em.registerElements(elements); - vector fp; - if (screen) fp.push_back(screen); - if (logfile) fp.push_back(logfile); - structure.setElementMap(em); - - // default settings - len = strlen("nnp/") + 1; - directory = new char[len]; - strcpy(directory,"nnp/"); - len = strlen("nnp-predict 0") + 1; - command = new char[len]; - strcpy(command,"nnp-predict 0"); - cflength = 1.0; - cfenergy = 1.0; - - while(iarg < narg) { - // set NNP directory - if (strcmp(arg[iarg],"dir") == 0) { - if (iarg+2 > narg) - error->all(FLERR,"Illegal pair_style command"); - delete[] directory; - len = strlen(arg[iarg+1]) + 2; - directory = new char[len]; - sprintf(directory, "%s/", arg[iarg+1]); - iarg += 2; - // set external prediction command - } else if (strcmp(arg[iarg],"command") == 0) { - if (iarg+2 > narg) - error->all(FLERR,"Illegal pair_style command"); - delete[] command; - len = strlen(arg[iarg+1]) + 1; - command = new char[len]; - sprintf(command, "%s", arg[iarg+1]); - iarg += 2; - // length unit conversion factor - } else if (strcmp(arg[iarg],"cflength") == 0) { - if (iarg+2 > narg) - error->all(FLERR,"Illegal pair_style command"); - cflength = utils::numeric(FLERR,arg[iarg+1],false,lmp); - iarg += 2; - // energy unit conversion factor - } else if (strcmp(arg[iarg],"cfenergy") == 0) { - if (iarg+2 > narg) - error->all(FLERR,"Illegal pair_style command"); - cfenergy = utils::numeric(FLERR,arg[iarg+1],false,lmp); - iarg += 2; - } else error->all(FLERR,"Illegal pair_style command"); - } - - for (auto f : fp) - { - fprintf(f, "*****************************************" - "**************************************\n"); - fprintf(f, "pair_style nnp/external settings:\n"); - fprintf(f, "---------------------------------\n"); - fprintf(f, "elements = %s\n", elements); - fprintf(f, "dir = %s\n", directory); - fprintf(f, "command = %s\n", command); - fprintf(f, "cflength = %16.8E\n", cflength); - fprintf(f, "cfenergy = %16.8E\n", cfenergy); - fprintf(f, "*****************************************" - "**************************************\n"); - fprintf(f, "CAUTION: Explicit element mapping is not available for nnp/external,\n"); - fprintf(f, " please carefully check whether this map between LAMMPS\n"); - fprintf(f, " atom types and element strings is correct:\n"); - fprintf(f, "---------------------------\n"); - fprintf(f, "LAMMPS type | NNP element\n"); - fprintf(f, "---------------------------\n"); - int lammpsNtypes = em.size(); - for (int i = 0; i < lammpsNtypes; ++i) - { - fprintf(f, "%11d <-> %2s (%3zu)\n", - i, em[i].c_str(), em.atomicNumber(i)); - } - fprintf(f, "*****************************************" - "**************************************\n"); - } -} - -/* ---------------------------------------------------------------------- - set coeffs for one or more type pairs -------------------------------------------------------------------------- */ - -void PairNNPExternal::coeff(int narg, char **arg) -{ - if (!allocated) allocate(); - - if (narg != 3) error->all(FLERR,"Incorrect args for pair coefficients"); - - int ilo,ihi,jlo,jhi; - - utils::bounds(FLERR,arg[0],1,atom->ntypes,ilo,ihi,error); - utils::bounds(FLERR,arg[1],1,atom->ntypes,jlo,jhi,error); - - maxCutoffRadius = utils::numeric(FLERR,arg[2],false,lmp); - - // TODO: Check how this flag is set. - int count = 0; - for(int i=ilo; i<=ihi; i++) { - for(int j=MAX(jlo,i); j<=jhi; j++) { - setflag[i][j] = 1; - count++; - } - } - - if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); -} - -/* ---------------------------------------------------------------------- - init specific to this pair style -------------------------------------------------------------------------- */ - -void PairNNPExternal::init_style() -{ - if (comm->nprocs > 1) - { - error->all(FLERR,"MPI is not supported for this pair_style"); - } -} - -/* ---------------------------------------------------------------------- - init for one type pair i,j and corresponding j,i -------------------------------------------------------------------------- */ - -double PairNNPExternal::init_one(int i, int j) -{ - // TODO: Check how this actually works for different cutoffs. - return maxCutoffRadius; -} - -/* ---------------------------------------------------------------------- - proc 0 writes to restart file -------------------------------------------------------------------------- */ - -void PairNNPExternal::write_restart(FILE *fp) -{ - return; -} - -/* ---------------------------------------------------------------------- - proc 0 reads from restart file, bcasts -------------------------------------------------------------------------- */ - -void PairNNPExternal::read_restart(FILE *fp) -{ - return; -} - -/* ---------------------------------------------------------------------- - proc 0 writes to restart file -------------------------------------------------------------------------- */ - -void PairNNPExternal::write_restart_settings(FILE *fp) -{ - return; -} - -/* ---------------------------------------------------------------------- - proc 0 reads from restart file, bcasts -------------------------------------------------------------------------- */ - -void PairNNPExternal::read_restart_settings(FILE *fp) -{ - return; -} - -/* ---------------------------------------------------------------------- - allocate all arrays -------------------------------------------------------------------------- */ - -void PairNNPExternal::allocate() -{ - allocated = 1; - int n = atom->ntypes; - - memory->create(setflag,n+1,n+1,"pair:setflag"); - for (int i = 1; i <= n; i++) - for (int j = i; j <= n; j++) - setflag[i][j] = 0; - - memory->create(cutsq,n+1,n+1,"pair:cutsq"); -} diff --git a/src/interface/LAMMPS/pair_nnp_external.h b/src/interface/LAMMPS/pair_nnp_external.h deleted file mode 100644 index 2618b44261..0000000000 --- a/src/interface/LAMMPS/pair_nnp_external.h +++ /dev/null @@ -1,55 +0,0 @@ -// Copyright 2018 Andreas Singraber (University of Vienna) -// -// This Source Code Form is subject to the terms of the Mozilla Public -// License, v. 2.0. If a copy of the MPL was not distributed with this -// file, You can obtain one at http://mozilla.org/MPL/2.0/. - -#ifdef PAIR_CLASS - -PairStyle(nnp/external,PairNNPExternal) - -#else - -#ifndef LMP_PAIR_NNP_EXTERNAL_H -#define LMP_PAIR_NNP_EXTERNAL_H - -#include "pair.h" -#include "ElementMap.h" -#include "Structure.h" - -namespace LAMMPS_NS { - -class PairNNPExternal : public Pair { - - public: - - PairNNPExternal(class LAMMPS *); - virtual ~PairNNPExternal(); - virtual void compute(int, int); - virtual void settings(int, char **); - virtual void coeff(int, char **); - virtual void init_style(); - virtual double init_one(int, int); - virtual void write_restart(FILE *); - virtual void read_restart(FILE *); - virtual void write_restart_settings(FILE *); - virtual void read_restart_settings(FILE *); - - protected: - - virtual void allocate(); - - double cflength; - double cfenergy; - double maxCutoffRadius; - char* directory; - char* elements; - char* command; - nnp::ElementMap em; - nnp::Structure structure; -}; - -} - -#endif -#endif diff --git a/src/interface/LAMMPS/src/USER-NNP/fix_nnp.cpp b/src/interface/LAMMPS/src/USER-NNP/fix_nnp.cpp index a1c6335409..2a84b3f6e7 100644 --- a/src/interface/LAMMPS/src/USER-NNP/fix_nnp.cpp +++ b/src/interface/LAMMPS/src/USER-NNP/fix_nnp.cpp @@ -243,12 +243,6 @@ void FixNNP::init_list(int /*id*/, NeighList *ptr) void FixNNP::setup_pre_force(int vflag) { - deallocate_QEq(); - allocate_QEq(); - - //TODO: is this the right place to call this ? - if(periodic) nnp->kspace_setup(); - pre_force(vflag); } @@ -298,6 +292,11 @@ void FixNNP::pre_force(int /*vflag*/) { double *q = atom->q; + deallocate_QEq(); + allocate_QEq(); + + if(periodic) nnp->kspace_setup(); + // Calculate atomic electronegativities \Chi_i calculate_electronegativities(); diff --git a/src/libnnp/Prediction.cpp b/src/libnnp/Prediction.cpp index 966c44503c..908fb29502 100644 --- a/src/libnnp/Prediction.cpp +++ b/src/libnnp/Prediction.cpp @@ -15,6 +15,7 @@ // along with this program. If not, see . #include "Prediction.h" +#include "Stopwatch.h" #include // std::ifstream #include // std::map #include // std::runtime_error @@ -77,8 +78,12 @@ void Prediction::predict() //maxCutoffRadiusOverall = 8.01; // fixing cutoff for testing at the moment // TODO: For the moment sort neighbors only for 4G-HDNNPs (breaks some // CI tests because of small numeric changes). + Stopwatch sw; + sw.start(); structure.calculateNeighborList(maxCutoffRadiusOverall, nnpType == NNPType::HDNNP_4G); + sw.stop(); + #ifdef NNP_NO_SF_GROUPS calculateSymmetryFunctions(structure, true); #else @@ -101,5 +106,7 @@ void Prediction::predict() addEnergyOffset(structure, false); addEnergyOffset(structure, true); + log << strpr("TIMING NeighList only: %.2f seconds.\n", sw.getTotal()); + return; } diff --git a/src/libnnp/Structure.cpp b/src/libnnp/Structure.cpp index e0073dce4e..ab12675d08 100644 --- a/src/libnnp/Structure.cpp +++ b/src/libnnp/Structure.cpp @@ -524,6 +524,9 @@ double Structure::calculateElectrostaticEnergy( KspaceGrid grid; double rcutReal = grid.setup(box, precision); + fprintf(stderr, "CAUTION: rcutReal = %f\n", rcutReal); + rcutReal = 8.00; + fprintf(stderr, "CAUTION: rcutReal = %f\n", rcutReal); double const sqrt2eta = sqrt(2.0) * grid.eta; for (size_t i = 0; i < numAtoms; ++i) diff --git a/src/makefile.gnu b/src/makefile.gnu index 7c4edee650..92c0391fb2 100644 --- a/src/makefile.gnu +++ b/src/makefile.gnu @@ -7,6 +7,7 @@ # path. DO NOT completely remove the entry, leave at least "./". PROJECT_GSL=./ PROJECT_EIGEN=/usr/include/eigen3 +#PROJECT_EIGEN=/Users/emirkocer/CLionProjects/WIP-n2p2/eigen ############################################################################### # COMPILERS AND FLAGS @@ -14,7 +15,7 @@ PROJECT_EIGEN=/usr/include/eigen3 PROJECT_CC=g++ PROJECT_MPICC=mpic++ # OpenMP parallelization is disabled by default, add flag "-fopenmp" to enable. -PROJECT_CFLAGS=-O3 -march=native -std=c++11 +PROJECT_CFLAGS=-O3 -pg -g -march=native -std=c++11 PROJECT_CFLAGS_MPI=-Wno-long-long PROJECT_DEBUG=-g -pedantic-errors -Wall -Wextra PROJECT_TEST=--coverage -fno-default-inline -fno-inline -fno-inline-small-functions -fno-elide-constructors From ac9a358b563384ed499430eef9e19669e1f74ef7 Mon Sep 17 00:00:00 2001 From: Andreas Singraber Date: Thu, 9 Sep 2021 18:28:42 +0200 Subject: [PATCH 14/33] Added numeric vs. analytic check for dEQeq/dQ - Does NOT match yet, further investigation required... --- src/interface/LAMMPS/src/USER-NNP/fix_nnp.cpp | 20 +++++++++++++++++++ src/libnnp/Mode.cpp | 6 +++--- src/libnnpif/LAMMPS/InterfaceLammps.cpp | 13 ++++++------ src/libnnpif/LAMMPS/InterfaceLammps.h | 2 +- 4 files changed, 31 insertions(+), 10 deletions(-) diff --git a/src/interface/LAMMPS/src/USER-NNP/fix_nnp.cpp b/src/interface/LAMMPS/src/USER-NNP/fix_nnp.cpp index 2a84b3f6e7..d9aab22717 100644 --- a/src/interface/LAMMPS/src/USER-NNP/fix_nnp.cpp +++ b/src/interface/LAMMPS/src/USER-NNP/fix_nnp.cpp @@ -307,6 +307,8 @@ void FixNNP::pre_force(int /*vflag*/) { for (int i = 0; i < n; i++) { Qtot += q[i]; } + // TODO: qRef was just set before in calculate_electronegativities() to + // structure.chargeRef, why is it reset here already? qRef = Qtot; auto start = high_resolution_clock::now(); @@ -644,6 +646,24 @@ void FixNNP::calculate_QEqCharges() gsl_vector_set(Q,i,q[i]); } + + // Numeric vs. analytic derivatives check: + gsl_vector *dEdQ = gsl_vector_calloc(nsize); + QEq_df(Q, dEdQ); + double const delta = 1.0E-5; + for (i = 0; i < nsize; ++i) + { + double const qi = gsl_vector_get(Q, i); + gsl_vector_set(Q, i, qi - delta); + double const low = QEq_f(Q); + gsl_vector_set(Q, i, qi + delta); + double const high = QEq_f(Q); + gsl_vector_set(Q, i, qi); + double const numeric = (high - low) / (2.0 * delta); + double const analytic = gsl_vector_get(dEdQ, i); + fprintf(stderr, "NA-Check: dEQeq/dq(%3d) = %16.8E / %16.8E (Numeric/Analytic), Diff: %16.8E\n", i, numeric, analytic, numeric - analytic); + } + // TODO: is bfgs2 standard ? //T = gsl_multimin_fdfminimizer_conjugate_pr; // minimization algorithm T = gsl_multimin_fdfminimizer_vector_bfgs2; diff --git a/src/libnnp/Mode.cpp b/src/libnnp/Mode.cpp index 051bfe88ec..487f1f8c97 100644 --- a/src/libnnp/Mode.cpp +++ b/src/libnnp/Mode.cpp @@ -1550,7 +1550,7 @@ void Mode::calculateAtomicNeuralNetworks(Structure& structure, nn.calculateDEdG(&((a.dChidG).front())); } nn.getOutput(&(a.chi)); - log << strpr("Atom %5zu (%2s) chi: %16.8E\n", + log << strpr("Atom %5zu (%2s) chi: %24.16E\n", a.index, elementMap[a.element].c_str(), a.chi); } } @@ -1574,7 +1574,7 @@ void Mode::calculateAtomicNeuralNetworks(Structure& structure, nn.calculateDEdG(&((a.dEdG).front())); } nn.getOutput(&(a.energy)); - log << strpr("Atom %5zu (%2s) energy: %16.8E\n", + log << strpr("Atom %5zu (%2s) energy: %24.16E\n", a.index, elementMap[a.element].c_str(), a.energy); } } @@ -1657,7 +1657,7 @@ void Mode::chargeEquilibration(Structure& structure) for (auto const& a : structure.atoms) { - log << strpr("Atom %5zu (%2s) q: %16.8E\n", + log << strpr("Atom %5zu (%2s) q: %24.16E\n", a.index, elementMap[a.element].c_str(), a.charge); structure.charge += a.charge; } diff --git a/src/libnnpif/LAMMPS/InterfaceLammps.cpp b/src/libnnpif/LAMMPS/InterfaceLammps.cpp index 5e63f4f1f0..c9b75f2781 100644 --- a/src/libnnpif/LAMMPS/InterfaceLammps.cpp +++ b/src/libnnpif/LAMMPS/InterfaceLammps.cpp @@ -382,14 +382,13 @@ double InterfaceLammps::getAtomicEnergy(int index) const } void InterfaceLammps::getQEqParams(double* const& atomChi, double* const& atomJ, - double* const& sigmaSqrtPi, double *const *const& gammaSqrt2, double qRef) const + double* const& sigmaSqrtPi, double *const *const& gammaSqrt2, double& qRef) const { - Atom const* a = NULL; for (size_t i = 0; i < structure.atoms.size(); ++i) { - a = &(structure.atoms.at(i)); - size_t const ia = a->index; - size_t const ea = a->element; - atomChi[ia] = a->chi; + Atom const& a = structure.atoms.at(i); + size_t const ia = a.index; + //size_t const ea = a.element; + atomChi[ia] = a.chi; //atomJ[ia] = elements.at(ea).getHardness(); //atomSigma[ia] = elements.at(ea).getQsigma(); } @@ -463,6 +462,8 @@ void InterfaceLammps::addCharge(int index, double Q) { Atom& a = structure.atoms.at(index); a.charge = Q; + log << strpr("Atom %5zu (%2s) q: %24.16E\n", + a.index, elementMap[a.element].c_str(), a.charge); } void InterfaceLammps::getScreeningInfo(double* const& screenInfo) const diff --git a/src/libnnpif/LAMMPS/InterfaceLammps.h b/src/libnnpif/LAMMPS/InterfaceLammps.h index 5134d6fb07..31044b36d8 100644 --- a/src/libnnpif/LAMMPS/InterfaceLammps.h +++ b/src/libnnpif/LAMMPS/InterfaceLammps.h @@ -155,7 +155,7 @@ class InterfaceLammps : public Mode * @param[in] qRef Reference charge of the structure. */ void getQEqParams(double* const& atomChi, double* const& atomJ, - double* const& sigmaSqrtPi, double *const *const& gammaSqrt2, double qRef) const; + double* const& sigmaSqrtPi, double *const *const& gammaSqrt2, double& qRef) const; /** Write the derivative of total energy with respect to atomic charges * from n2p2 into LAMMPS * From d96fab0de5055ab5c897cdcf21bb13c303fd72b1 Mon Sep 17 00:00:00 2001 From: Andreas Singraber Date: Fri, 10 Sep 2021 18:06:28 +0200 Subject: [PATCH 15/33] Fixed some bugs (type[i], cflength) in QEq_f - Reciprocal part still incorrect, k-vectors seem wrong - Dev version, has unresolved segfaults! --- src/interface/LAMMPS/src/USER-NNP/fix_nnp.cpp | 100 +++++++++++++----- .../LAMMPS/src/USER-NNP/pair_nnp.cpp | 12 ++- src/libnnp/Kspace.cpp | 72 ++++++++++--- src/libnnp/Kspace.h | 6 +- src/libnnp/Structure.cpp | 77 +++++++++++++- src/libnnpif/LAMMPS/InterfaceLammps.cpp | 8 +- 6 files changed, 218 insertions(+), 57 deletions(-) diff --git a/src/interface/LAMMPS/src/USER-NNP/fix_nnp.cpp b/src/interface/LAMMPS/src/USER-NNP/fix_nnp.cpp index d9aab22717..731e60aeca 100644 --- a/src/interface/LAMMPS/src/USER-NNP/fix_nnp.cpp +++ b/src/interface/LAMMPS/src/USER-NNP/fix_nnp.cpp @@ -215,11 +215,11 @@ void FixNNP::pertype_parameters(char *arg) void FixNNP::allocate_QEq() { int ne = atom->ntypes; - memory->create(nnp->chi,atom->natoms + 1,"qeq:nnp->chi"); - memory->create(nnp->hardness,ne+1,"qeq:nnp->hardness"); - memory->create(nnp->sigmaSqrtPi,ne+1,"qeq:nnp->sigmaSqrtPi"); - memory->create(nnp->gammaSqrt2,ne+1,ne+1,"qeq:nnp->gammaSqrt2"); - memory->create(nnp->screening_info,5,"qeq:screening"); + memory->create(nnp->chi,atom->natoms,"qeq:nnp->chi"); + memory->create(nnp->hardness,ne,"qeq:nnp->hardness"); + memory->create(nnp->sigmaSqrtPi,ne,"qeq:nnp->sigmaSqrtPi"); + memory->create(nnp->gammaSqrt2,ne,ne,"qeq:nnp->gammaSqrt2"); + memory->create(nnp->screening_info,4,"qeq:screening"); // TODO: check, these communications are from original LAMMPS code /*MPI_Bcast(&nnp->chi[1],nloc,MPI_DOUBLE,0,world); @@ -383,8 +383,6 @@ double FixNNP::QEq_f(const gsl_vector *v) int nall = atom->natoms; int count = 0; - double dx, dy, dz, rij; - double qi,qj; double **x = atom->x; double *q = atom->q; @@ -407,31 +405,34 @@ double FixNNP::QEq_f(const gsl_vector *v) E_recip = 0.0; E_real = 0.0; E_self = 0.0; + fprintf(stderr, "ETA = %24.16E\n", nnp->ewaldEta); for (i = 0; i < nlocal; i++) // over local atoms { - qi = gsl_vector_get(v, i); + double const qi = gsl_vector_get(v, i); double qi2 = qi * qi; // Self term - E_self += qi2 * (1 / (2.0 * nnp->sigmaSqrtPi[type[i]]) - - 1 / (sqrt(2.0 * M_PI) * nnp->ewaldEta)); - E_qeq += nnp->chi[i] * qi + 0.5 * nnp->hardness[type[i]] * qi2; - E_scr -= qi2 / (2.0 * nnp->sigmaSqrtPi[type[i]]); // self screening term + E_self += qi2 * (1 / (2.0 * nnp->sigmaSqrtPi[type[i]-1]) + - 1 / (sqrt(2.0 * M_PI) * nnp->ewaldEta)); + fprintf(stderr, "q(%3d) = %24.16E, J = %24.16E\n", i, qi, nnp->hardness[type[i]-1]); + E_qeq += nnp->chi[i] * qi + + 0.5 * nnp->hardness[type[i]-1] * qi2; + E_scr -= qi2 / (2.0 * nnp->sigmaSqrtPi[type[i]-1]); // self screening term // Real Term // TODO: we loop over the full neighbor list, this can be optimized for (int jj = 0; jj < list->numneigh[i]; ++jj) { j = list->firstneigh[i][jj]; j &= NEIGHMASK; jmap = atom->map(tag[j]); //TODO: check - qj = gsl_vector_get(v, jmap); - dx = x[i][0] - x[j][0]; - dy = x[i][1] - x[j][1]; - dz = x[i][2] - x[j][2]; - rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); - double erfcRij = (erfc(rij / sqrt2eta) - erfc(rij / nnp->gammaSqrt2[type[i]][type[jmap]])) / rij; + double const qj = gsl_vector_get(v, jmap); + double const dx = x[i][0] - x[j][0]; + double const dy = x[i][1] - x[j][1]; + double const dz = x[i][2] - x[j][2]; + double const rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)) * nnp->cflength; + double erfcRij = (erfc(rij / sqrt2eta) - erfc(rij / nnp->gammaSqrt2[type[i]-1][type[jmap]-1])) / rij; double real = 0.5 * qi * qj * erfcRij; E_real += real; if (rij <= nnp->screening_info[2]) { - E_scr += 0.5 * qi * qj * erf(rij/nnp->gammaSqrt2[type[i]][type[jmap]])*(nnp->screening_f(rij) - 1) / rij; + E_scr += 0.5 * qi * qj * erf(rij/nnp->gammaSqrt2[type[i]-1][type[jmap]-1])*(nnp->screening_f(rij) - 1) / rij; } //count = count + 1; } @@ -440,12 +441,13 @@ double FixNNP::QEq_f(const gsl_vector *v) // Reciprocal Term for (int k = 0; k < nnp->kcount; k++) // over k-space { + fprintf(stderr, "kcoeff[%d] = %24.16E\n", k, nnp->kcoeff[k]); sf_real = 0.0; sf_im = 0.0; // TODO: this loop over all atoms can be replaced by a MPIallreduce ? for (i = 0; i < nall; i++) //TODO: discuss this additional inner loop { - qi = gsl_vector_get(v,i); + double const qi = gsl_vector_get(v,i); sf_real += qi * nnp->sfexp_rl[k][i]; sf_im += qi * nnp->sfexp_im[k][i]; } @@ -458,7 +460,7 @@ double FixNNP::QEq_f(const gsl_vector *v) { // first loop over local atoms for (i = 0; i < nlocal; i++) { - qi = gsl_vector_get(v,i); + double const qi = gsl_vector_get(v,i); // add i terms here iiterm = qi * qi / (2.0 * nnp->sigmaSqrtPi[type[i]]); E_qeq += iiterm + nnp->chi[i]*qi + 0.5*nnp->hardness[type[i]]*qi*qi; @@ -466,11 +468,11 @@ double FixNNP::QEq_f(const gsl_vector *v) E_scr -= iiterm; // second loop over 'all' atoms for (j = i + 1; j < nall; j++) { - qj = gsl_vector_get(v, j); - dx = x[j][0] - x[i][0]; - dy = x[j][1] - x[i][1]; - dz = x[j][2] - x[i][2]; - rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); + double const qj = gsl_vector_get(v, j); + double const dx = x[j][0] - x[i][0]; + double const dy = x[j][1] - x[i][1]; + double const dz = x[j][2] - x[i][2]; + double const rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); ijterm = (erf(rij / nnp->gammaSqrt2[type[i]][type[j]]) / rij); E_qeq += ijterm * qi * qj; nnp->E_elec += ijterm; @@ -592,6 +594,7 @@ void FixNNP::QEq_df(const gsl_vector *v, gsl_vector *dEdQ) for (i = 0; i < nall; i++){ grad_i = gsl_vector_get(dEdQ,i); gsl_vector_set(dEdQ,i,grad_i - (grad_sum)/nall); + //gsl_vector_set(dEdQ,i,grad_i); } //MPI_Allreduce(dEdQ_loc,dEdQ,atom->natoms,MPI_DOUBLE,MPI_SUM,world); @@ -640,14 +643,52 @@ void FixNNP::calculate_QEqCharges() QEq_minimizer.fdf = &QEq_fdf_wrap; QEq_minimizer.params = this; + q[ 0] = 9.0172983387062006E-02; + q[ 1] = 1.3641844939732600E-01; + q[ 2] = 1.1534057032122748E-01; + q[ 3] = -2.6183165626861749E-01; + q[ 4] = 1.2478853272527497E-01; + q[ 5] = 9.9154652510639193E-02; + q[ 6] = -2.0320633594884582E-01; + q[ 7] = 1.5077528010356031E-01; + q[ 8] = 1.0545961981723477E-01; + q[ 9] = 1.0721155781927211E-01; + q[10] = -2.5637106920821656E-01; + q[11] = 1.3767024849619425E-01; + q[12] = -2.2006091505768430E-01; + q[13] = -2.3518637803977813E-01; + q[14] = 1.1004800576876206E-01; + q[15] = 1.2457842239861068E-01; + q[16] = 1.1434733344402730E-01; + q[17] = -2.8256347534442394E-01; + q[18] = 1.2747526484297361E-01; + q[19] = -2.3412971681479519E-01; + q[20] = 1.1415705913922840E-01; + q[21] = -2.7263628991795930E-01; + q[22] = 1.1263403257973484E-01; + q[23] = 1.1034962117814638E-01; + q[24] = 1.1847178479117916E-01; + q[25] = 1.3658196132808181E-01; + q[26] = 1.3761295680984550E-01; + q[27] = -2.7372231339107417E-01; + q[28] = -2.2955663167309948E-01; + q[29] = 1.3433991100513271E-01; + q[30] = 1.2277837277223856E-01; + q[31] = -2.2058240732065956E-01; + q[32] = 1.1917909653994410E-01; + q[33] = 1.2797577200732246E-01; + q[34] = -2.0590918634609698E-01; + q[35] = 1.1823488614823419E-01; + // Allocation : set initial guess is the current charge vector Q = gsl_vector_alloc(nsize); for (i = 0; i < nsize; i++) { gsl_vector_set(Q,i,q[i]); + fprintf(stderr, "q(%3d) = %16.8E\n", i, q[i]); } - // Numeric vs. analytic derivatives check: + fprintf(stderr, "EQeq = %24.16E\n", QEq_f(Q)); gsl_vector *dEdQ = gsl_vector_calloc(nsize); QEq_df(Q, dEdQ); double const delta = 1.0E-5; @@ -661,8 +702,9 @@ void FixNNP::calculate_QEqCharges() gsl_vector_set(Q, i, qi); double const numeric = (high - low) / (2.0 * delta); double const analytic = gsl_vector_get(dEdQ, i); - fprintf(stderr, "NA-Check: dEQeq/dq(%3d) = %16.8E / %16.8E (Numeric/Analytic), Diff: %16.8E\n", i, numeric, analytic, numeric - analytic); + fprintf(stderr, "NA-Check: dEQeq/dq(%3d) = %16.8E / %16.8E (Numeric/Analytic), Diff: %16.8E (low: %16.8E, high: %16.8E)\n", i, numeric, analytic, numeric - analytic, low, high); } + gsl_vector_free(dEdQ); // TODO: is bfgs2 standard ? //T = gsl_multimin_fdfminimizer_conjugate_pr; // minimization algorithm @@ -704,6 +746,8 @@ void FixNNP::calculate_QEqCharges() // Read charges into LAMMPS atom->q array before deallocating for (i = 0; i < nsize; i++) { q[i] = gsl_vector_get(s->x,i); + //fprintf(stderr, "q(%3d) = %16.8E\n", i, q[i]); + //gsl_vector_set(Q, i, q[i]); } // Deallocation diff --git a/src/interface/LAMMPS/src/USER-NNP/pair_nnp.cpp b/src/interface/LAMMPS/src/USER-NNP/pair_nnp.cpp index 0a18379ff9..40eea24d71 100644 --- a/src/interface/LAMMPS/src/USER-NNP/pair_nnp.cpp +++ b/src/interface/LAMMPS/src/USER-NNP/pair_nnp.cpp @@ -1262,10 +1262,11 @@ void PairNNP::kspace_setup() { int natoms = atom->natoms; + // WARNING: Immediately convert to NNP units! // volume-dependent factors - double xprd = domain->xprd; - double yprd = domain->yprd; - double zprd = domain->zprd; + double const xprd = domain->xprd * cflength; + double const yprd = domain->yprd * cflength; + double const zprd = domain->zprd * cflength; // adjustment of z dimension for 2d slab Ewald // 3d Ewald just uses zprd since slab_volfactor = 1.0 @@ -1276,6 +1277,9 @@ void PairNNP::kspace_setup() { unitk[0] = 2.0 * M_PI / xprd; unitk[1] = 2.0 * M_PI / yprd; unitk[2] = 2.0 * M_PI / zprd; + fprintf(stderr, "unitk[0] = %24.16E\n", unitk[0]); + fprintf(stderr, "unitk[1] = %24.16E\n", unitk[1]); + fprintf(stderr, "unitk[2] = %24.16E\n", unitk[2]); //unitk[2] = 2.0*MY_PI/zprd_slab; ewaldEta = 1.0 / sqrt(2.0 * M_PI); @@ -1329,7 +1333,7 @@ void PairNNP::kspace_setup() { std::cout << "Box vol :" << volume << '\n'; std::cout << "Real cut :" << real_cut << '\n'; - std::cout << "Recip cut :" << recip_cut << '\n'; + fprintf(stderr, "Recip cut : %24.16E\n", recip_cut); std::cout << "KXMAX :" << kxmax << '\n'; std::cout << "KYMAX :" << kymax << '\n'; std::cout << "KZMAX :" << kzmax << '\n'; diff --git a/src/libnnp/Kspace.cpp b/src/libnnp/Kspace.cpp index 1362bc3e2d..94ab58e759 100644 --- a/src/libnnp/Kspace.cpp +++ b/src/libnnp/Kspace.cpp @@ -41,7 +41,10 @@ KspaceGrid::KspaceGrid() : eta (0.0), { } -double KspaceGrid::setup(Vec3D box[3], double precision, size_t numAtoms) +double KspaceGrid::setup(Vec3D box[3], + double precision, + bool halfSphere, + size_t numAtoms) { volume = fabs(box[0] * (box[1].cross(box[2]))); pre = 2.0 * M_PI / volume; @@ -59,30 +62,65 @@ double KspaceGrid::setup(Vec3D box[3], double precision, size_t numAtoms) // Reciprocal cutoff radius. rcut = sqrt(-2.0 * log(precision)) / eta; + fprintf(stderr, "Recip cut : %24.16E\n", rcut); // Compute box copies required in each direction. calculatePbcCopies(rcut); + fprintf(stderr, "n[0] = %d\n", n[0]); + fprintf(stderr, "n[1] = %d\n", n[1]); + fprintf(stderr, "n[2] = %d\n", n[2]); - // Compute k-grid (only half sphere because of symmetry) - for (int i = 0; i <= n[0]; ++i) + for (int i = 0; i < 3; ++i) { - int sj = -n[1]; - if (i == 0) sj = 0; - for (int j = sj; j <= n[1]; ++j) + fprintf(stderr, "kb[%d] = %24.16E %24.16E %24.16E\n", i, kbox[i][0], kbox[i][1], kbox[i][2]); + } + + if (halfSphere) + { + // Compute k-grid (only half sphere because of symmetry). + for (int i = 0; i <= n[0]; ++i) + { + int sj = -n[1]; + if (i == 0) sj = 0; + for (int j = sj; j <= n[1]; ++j) + { + int sk = -n[2]; + if (i == 0 && j == 0) sk = 0; + for (int k = sk; k <= n[2]; ++k) + { + if (i == 0 && j == 0 && k == 0) continue; + Vec3D kv = i * kbox[0] + j * kbox[1] + k * kbox[2]; + double knorm2 = kv.norm2(); + if (kv.norm2() < rcut * rcut) + { + kvectors.push_back(kv); + kvectors.back().knorm2 = knorm2; // TODO: Necessary? + kvectors.back().coeff = exp(-0.5 * eta * eta * knorm2) + * 2.0 * pre / knorm2; + } + } + } + } + } + else + { + // Compute full k-grid. + for (int i = -n[0]; i <= n[0]; ++i) { - int sk = -n[2]; - if (i == 0 && j == 0) sk = 0; - for (int k = sk; k <= n[2]; ++k) + for (int j = -n[1]; j <= n[1]; ++j) { - if (i == 0 && j == 0 && k == 0) continue; - Vec3D kv = i * kbox[0] + j * kbox[1] + k * kbox[2]; - double knorm2 = kv.norm2(); - if (kv.norm2() < rcut * rcut) + for (int k = -n[2]; k <= n[2]; ++k) { - kvectors.push_back(kv); - kvectors.back().knorm2 = knorm2; // TODO: Really necessary? - kvectors.back().coeff = exp(-0.5 * eta * eta * knorm2) - * 2.0 * pre / knorm2; + if (i == 0 && j == 0 && k == 0) continue; + Vec3D kv = i * kbox[0] + j * kbox[1] + k * kbox[2]; + double knorm2 = kv.norm2(); + if (kv.norm2() < rcut * rcut) + { + kvectors.push_back(kv); + kvectors.back().knorm2 = knorm2; // TODO: Necessary? + kvectors.back().coeff = exp(-0.5 * eta * eta * knorm2) + * 2.0 * pre / knorm2; + } } } } diff --git a/src/libnnp/Kspace.h b/src/libnnp/Kspace.h index 1533bbb70a..30415c0438 100644 --- a/src/libnnp/Kspace.h +++ b/src/libnnp/Kspace.h @@ -65,13 +65,17 @@ class KspaceGrid * * @param[in] box Real box vectors. * @param[in] precision Desired presicion for Ewald summation. + * @param[in] halfSphere Generate only k-vectors for half sphere. * @param[in] numAtoms Number of atoms in system. Optional, if provided * will use "regular" Ewald optimal eta, otherwise use * "matrix" version of eta. * * @return Real space cutoff radius. */ - double setup(Vec3D box[3], double precision, std::size_t numAtoms = 0); + double setup(Vec3D box[3], + double precision, + bool halfSphere = true, + std::size_t numAtoms = 0); private: /** Compute box copies in each direction. diff --git a/src/libnnp/Structure.cpp b/src/libnnp/Structure.cpp index ab12675d08..1fd977851f 100644 --- a/src/libnnp/Structure.cpp +++ b/src/libnnp/Structure.cpp @@ -620,9 +620,81 @@ double Structure::calculateElectrostaticEnergy( energyElec = 0.5 * Q.head(numAtoms).transpose() * (A.topLeftCorner(numAtoms, numAtoms) - MatrixXd(hardnessJ.asDiagonal())) * Q.head(numAtoms); + double const EQeq = 0.5 * Q.head(numAtoms).transpose() * A.topLeftCorner(numAtoms, numAtoms) * Q.head(numAtoms) - Q.head(numAtoms).dot(b.head(numAtoms)); + fprintf(stderr, "EQeq(A) = %24.16E\n", EQeq); energyElec += calculateScreeningEnergy(gammaSqrt2, sigmaSqrtPi, fs); + { + MatrixXd D(numAtoms, numAtoms); + D.setZero(); + VectorXd chi(numAtoms); + chi.setZero(); + KspaceGrid grid; + double rcutReal = grid.setup(box, precision); + fprintf(stderr, "CAUTION: rcutReal = %f\n", rcutReal); + rcutReal = 8.00; + fprintf(stderr, "CAUTION: rcutReal = %f\n", rcutReal); + double const sqrt2eta = sqrt(2.0) * grid.eta; + fprintf(stderr, "ETA = %24.16E\n", grid.eta); + + for (size_t i = 0; i < numAtoms; ++i) + { + Atom const& ai = atoms.at(i); + size_t const ei = ai.element; + + // diagonal including self interaction + // TODO: eta term cancels with A_{recip} on the diagonal, however + // this doesn't cancel exactly because of cut-off in reciprocal + // space. At the moment both terms are included to match the results + // with RuNNer. + //A(i, i) = hardness(ei) + 1.0 / sigmaSqrtPi(ei); + D(i, i) += hardness(ei) + 1.0 / sigmaSqrtPi(ei) + - 2 / (sqrt2eta * sqrt(M_PI)); + + hardnessJ(i) = hardness(ei); + chi(i) = ai.chi; + + // real part + for (auto const& aj : ai.neighbors) + { + size_t j = aj.index; + if (j < i) continue; + + double const rij = aj.d; + if (rij >= rcutReal) break; + size_t const ej = aj.element; + D(i, j) += (erfc(rij / sqrt2eta) + - erfc(rij / gammaSqrt2(ei, ej))) / rij; + } + + for (size_t k = 0; k< grid.kvectors.size(); ++k) + { + fprintf(stderr, "H: kcoeff[%zu] = %24.16E %24.16E\n", k, grid.kvectors.at(k).coeff, sqrt(grid.kvectors.at(k).knorm2)); + } + KspaceGrid gridFull; + gridFull.setup(box, precision, false); + for (size_t k = 0; k< gridFull.kvectors.size(); ++k) + { + fprintf(stderr, "F: kcoeff[%zu] = %24.16E %24.16E\n", k, gridFull.kvectors.at(k).coeff, sqrt(gridFull.kvectors.at(k).knorm2)); + } + // reciprocal part + //for (size_t j = i + 1; j < numAtoms; ++j) + for (size_t j = i; j < numAtoms; ++j) + { + Atom const& aj = atoms.at(j); + for (auto const& gv : grid.kvectors) + { + // Multiply by 2 because our grid is only a half-sphere + D(i, j) += 2 * gv.coeff * cos(gv.k * (ai.r - aj.r)); + } + D(j, i) = D(i, j); + } + } + double const EQeq = 0.5 * Q.head(numAtoms).transpose() * D * Q.head(numAtoms) + Q.head(numAtoms).dot(chi); // + calculateScreeningEnergy(gammaSqrt2, sigmaSqrtPi, fs); + fprintf(stderr, "EQeq = %24.16E\n", EQeq); + } + return error; } @@ -652,10 +724,9 @@ double Structure::calculateScreeningEnergy( size_t const ej = aj.element; //TODO: Maybe add charge to neighbor class? double const Qj = atoms.at(j).charge; - energyScreen += Qi * Qj * erf(rij / gammaSqrt2(ei, ej)) + energyScreen += Qi * Qj * erf(rij / gammaSqrt2(ei, ej)) * (fs.f(rij) - 1) / rij; - - } + } } cout << "screening energy: " << energyScreen << endl; } diff --git a/src/libnnpif/LAMMPS/InterfaceLammps.cpp b/src/libnnpif/LAMMPS/InterfaceLammps.cpp index c9b75f2781..ca1b89ac4b 100644 --- a/src/libnnpif/LAMMPS/InterfaceLammps.cpp +++ b/src/libnnpif/LAMMPS/InterfaceLammps.cpp @@ -395,12 +395,12 @@ void InterfaceLammps::getQEqParams(double* const& atomChi, double* const& atomJ, for (size_t i = 0; i < numElements; ++i) { double const iSigma = elements.at(i).getQsigma(); - atomJ[i+1] = elements.at(i).getHardness(); - sigmaSqrtPi[i+1] = sqrt(M_PI) * iSigma; + atomJ[i] = elements.at(i).getHardness(); + sigmaSqrtPi[i] = sqrt(M_PI) * iSigma; for (size_t j = 0; j < numElements; j++) { double const jSigma = elements.at(j).getQsigma(); - gammaSqrt2[i+1][j+1] = sqrt(2.0 * (iSigma * iSigma + jSigma * jSigma)); + gammaSqrt2[i][j] = sqrt(2.0 * (iSigma * iSigma + jSigma * jSigma)); } } qRef = structure.chargeRef; @@ -463,7 +463,7 @@ void InterfaceLammps::addCharge(int index, double Q) Atom& a = structure.atoms.at(index); a.charge = Q; log << strpr("Atom %5zu (%2s) q: %24.16E\n", - a.index, elementMap[a.element].c_str(), a.charge); + a.tag, elementMap[a.element].c_str(), a.charge); } void InterfaceLammps::getScreeningInfo(double* const& screenInfo) const From 4ac5c169fe5c5b73c470bdb3a7375cd03d22c180 Mon Sep 17 00:00:00 2001 From: Andreas Singraber Date: Sat, 11 Sep 2021 00:32:30 +0200 Subject: [PATCH 16/33] Found problem with different k-vectors - LAMMPS uses scheme with different cutoff - With current fix EQeq is now correct - dEQeq needs to be fixed! --- src/interface/LAMMPS/src/USER-NNP/fix_nnp.cpp | 17 +++--- .../LAMMPS/src/USER-NNP/pair_nnp.cpp | 53 ++++++++++++------- 2 files changed, 42 insertions(+), 28 deletions(-) diff --git a/src/interface/LAMMPS/src/USER-NNP/fix_nnp.cpp b/src/interface/LAMMPS/src/USER-NNP/fix_nnp.cpp index 731e60aeca..f59c902be4 100644 --- a/src/interface/LAMMPS/src/USER-NNP/fix_nnp.cpp +++ b/src/interface/LAMMPS/src/USER-NNP/fix_nnp.cpp @@ -452,6 +452,7 @@ double FixNNP::QEq_f(const gsl_vector *v) sf_im += qi * nnp->sfexp_im[k][i]; } // TODO: sf_real->sf_real_all or MPIAllreduce for E_recip ? + fprintf(stderr, "sfexp %d : %24.16E\n", k, nnp->kcoeff[k] * (pow(sf_real,2) + pow(sf_im,2))); E_recip += nnp->kcoeff[k] * (pow(sf_real,2) + pow(sf_im,2)); } nnp->E_elec = E_real + E_self + E_recip; @@ -462,8 +463,8 @@ double FixNNP::QEq_f(const gsl_vector *v) for (i = 0; i < nlocal; i++) { double const qi = gsl_vector_get(v,i); // add i terms here - iiterm = qi * qi / (2.0 * nnp->sigmaSqrtPi[type[i]]); - E_qeq += iiterm + nnp->chi[i]*qi + 0.5*nnp->hardness[type[i]]*qi*qi; + iiterm = qi * qi / (2.0 * nnp->sigmaSqrtPi[type[i]-1]); + E_qeq += iiterm + nnp->chi[i]*qi + 0.5*nnp->hardness[type[i]-1]*qi*qi; nnp->E_elec += iiterm; E_scr -= iiterm; // second loop over 'all' atoms @@ -473,7 +474,7 @@ double FixNNP::QEq_f(const gsl_vector *v) double const dy = x[j][1] - x[i][1]; double const dz = x[j][2] - x[i][2]; double const rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); - ijterm = (erf(rij / nnp->gammaSqrt2[type[i]][type[j]]) / rij); + ijterm = (erf(rij / nnp->gammaSqrt2[type[i]-1][type[j]-1]) / rij); E_qeq += ijterm * qi * qj; nnp->E_elec += ijterm; if(rij <= nnp->screening_info[2]) { @@ -557,12 +558,12 @@ void FixNNP::QEq_df(const gsl_vector *v, gsl_vector *dEdQ) dy = x[i][1] - x[j][1]; dz = x[i][2] - x[j][2]; rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); - double erfcRij = (erfc(rij / sqrt2eta) - erfc(rij / nnp->gammaSqrt2[type[i]][type[jmap]])); + double erfcRij = (erfc(rij / sqrt2eta) - erfc(rij / nnp->gammaSqrt2[type[i]-1][type[jmap]-1])); jsum += qj * erfcRij / rij; //count = count + 1; } - grad = jsum + ksum + nnp->chi[i] + nnp->hardness[type[i]]*qi + - qi * (1/(nnp->sigmaSqrtPi[type[i]])- 2/(nnp->ewaldEta * sqrt(2.0 * M_PI))); + grad = jsum + ksum + nnp->chi[i] + nnp->hardness[type[i]-1]*qi + + qi * (1/(nnp->sigmaSqrtPi[type[i]-1])- 2/(nnp->ewaldEta * sqrt(2.0 * M_PI))); grad_sum += grad; gsl_vector_set(dEdQ,i,grad); } @@ -581,10 +582,10 @@ void FixNNP::QEq_df(const gsl_vector *v, gsl_vector *dEdQ) dy = x[j][1] - x[i][1]; dz = x[j][2] - x[i][2]; rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); - jsum += qj * erf(rij / nnp->gammaSqrt2[type[i]][type[j]]) / rij; + jsum += qj * erf(rij / nnp->gammaSqrt2[type[i]-1][type[j]-1]) / rij; } } - grad = nnp->chi[i] + nnp->hardness[type[i]]*qi + qi/(nnp->sigmaSqrtPi[type[i]]) + jsum; + grad = nnp->chi[i] + nnp->hardness[type[i]-1]*qi + qi/(nnp->sigmaSqrtPi[type[i]-1]) + jsum; grad_sum += grad; gsl_vector_set(dEdQ,i,grad); } diff --git a/src/interface/LAMMPS/src/USER-NNP/pair_nnp.cpp b/src/interface/LAMMPS/src/USER-NNP/pair_nnp.cpp index 40eea24d71..4a76255c96 100644 --- a/src/interface/LAMMPS/src/USER-NNP/pair_nnp.cpp +++ b/src/interface/LAMMPS/src/USER-NNP/pair_nnp.cpp @@ -622,8 +622,8 @@ double PairNNP::forceLambda_f(const gsl_vector *v) double lambda_i2 = lambda_i * lambda_i; // Self term - E_self += lambda_i2 * (1 / (2.0 * sigmaSqrtPi[type[i]]) - 1 / (sqrt(2.0 * M_PI) * ewaldEta)); - E_lambda += dEdQ[i] * lambda_i + 0.5 * hardness[type[i]] * lambda_i2; + E_self += lambda_i2 * (1 / (2.0 * sigmaSqrtPi[type[i]-1]) - 1 / (sqrt(2.0 * M_PI) * ewaldEta)); + E_lambda += dEdQ[i] * lambda_i + 0.5 * hardness[type[i]-1] * lambda_i2; // Real Term // TODO: we loop over the full neighbor list, this can be optimized for (int jj = 0; jj < list->numneigh[i]; ++jj) { @@ -635,7 +635,7 @@ double PairNNP::forceLambda_f(const gsl_vector *v) dy = x[i][1] - x[j][1]; dz = x[i][2] - x[j][2]; rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); - double erfcRij = (erfc(rij / sqrt2eta) - erfc(rij / gammaSqrt2[type[i]][type[jmap]])) / rij; + double erfcRij = (erfc(rij / sqrt2eta) - erfc(rij / gammaSqrt2[type[i]-1][type[jmap]-1])) / rij; double real = 0.5 * lambda_i * lambda_j * erfcRij; E_real += real; } @@ -660,8 +660,8 @@ double PairNNP::forceLambda_f(const gsl_vector *v) for (i = 0; i < nlocal; i++) { lambda_i = gsl_vector_get(v,i); // add i terms here - iiterm = lambda_i * lambda_i / (2.0 * sigmaSqrtPi[type[i]]); - E_lambda += iiterm + dEdQ[i]*lambda_i + 0.5*hardness[type[i]]*lambda_i*lambda_i; + iiterm = lambda_i * lambda_i / (2.0 * sigmaSqrtPi[type[i]-1]); + E_lambda += iiterm + dEdQ[i]*lambda_i + 0.5*hardness[type[i]-1]*lambda_i*lambda_i; // second loop over 'all' atoms for (j = i + 1; j < nall; j++) { lambda_j = gsl_vector_get(v, j); @@ -669,7 +669,7 @@ double PairNNP::forceLambda_f(const gsl_vector *v) dy = x[j][1] - x[i][1]; dz = x[j][2] - x[i][2]; rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); - ijterm = lambda_i * lambda_j * (erf(rij / gammaSqrt2[type[i]][type[j]]) / rij); + ijterm = lambda_i * lambda_j * (erf(rij / gammaSqrt2[type[i]-1][type[j]-1]) / rij); E_lambda += ijterm; } } @@ -736,11 +736,11 @@ void PairNNP::forceLambda_df(const gsl_vector *v, gsl_vector *dEdLambda) dy = x[i][1] - x[j][1]; dz = x[i][2] - x[j][2]; rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); - double erfcRij = (erfc(rij / sqrt2eta) - erfc(rij / gammaSqrt2[type[i]][type[jmap]])); + double erfcRij = (erfc(rij / sqrt2eta) - erfc(rij / gammaSqrt2[type[i]-1][type[jmap]-1])); jsum += lambda_j * erfcRij / rij; } - grad = jsum + ksum + dEdQ[i] + hardness[type[i]]*lambda_i + - lambda_i * (1/(sigmaSqrtPi[type[i]])- 2/(ewaldEta * sqrt(2.0 * M_PI))); + grad = jsum + ksum + dEdQ[i] + hardness[type[i]-1]*lambda_i + + lambda_i * (1/(sigmaSqrtPi[type[i]-1])- 2/(ewaldEta * sqrt(2.0 * M_PI))); grad_sum += grad; gsl_vector_set(dEdLambda,i,grad); } @@ -758,11 +758,11 @@ void PairNNP::forceLambda_df(const gsl_vector *v, gsl_vector *dEdLambda) dy = x[j][1] - x[i][1]; dz = x[j][2] - x[i][2]; rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); - local_sum += lambda_j * erf(rij / gammaSqrt2[type[i]][type[j]]) / rij; + local_sum += lambda_j * erf(rij / gammaSqrt2[type[i]-1][type[j]-1]) / rij; } } - val = dEdQ[i] + hardness[type[i]]*lambda_i + - lambda_i/(sigmaSqrtPi[type[i]]) + local_sum; + val = dEdQ[i] + hardness[type[i]-1]*lambda_i + + lambda_i/(sigmaSqrtPi[type[i]-1]) + local_sum; grad_sum = grad_sum + val; gsl_vector_set(dEdLambda,i,val); } @@ -922,7 +922,7 @@ void PairNNP::calculateElecDerivatives(double *dEelecdQ, double **f) //if (rij >= screening_info[2]) break; // TODO: check - gams2 = gammaSqrt2[type[i]][type[jmap]]; + gams2 = gammaSqrt2[type[i]-1][type[jmap]-1]; erfrij = erf(rij / gams2); fsrij = screening_f(rij); dfsrij = screening_df(rij); @@ -952,7 +952,7 @@ void PairNNP::calculateElecDerivatives(double *dEelecdQ, double **f) qj = q[j]; rij2 = SQR(dx) + SQR(dy) + SQR(dz); rij = sqrt(rij2); - gams2 = gammaSqrt2[type[i]][type[j]]; + gams2 = gammaSqrt2[type[i]-1][type[j]-1]; erfrij = erf(rij / gams2); fsrij = screening_f(rij); @@ -1038,7 +1038,7 @@ void PairNNP::calculateElecForce(double **f) dz = x[i][2] - x[k][2]; double rij2 = SQR(dx) + SQR(dy) + SQR(dz); rij = sqrt(rij2); - gams2 = gammaSqrt2[type[i]][type[jmap]]; + gams2 = gammaSqrt2[type[i]-1][type[jmap]-1]; delr = (2 / sqrt(M_PI) * (-exp(-pow(rij / sqrt2eta, 2)) / sqrt2eta + exp(-pow(rij / gams2, 2)) / gams2) - 1 / rij * (erfc(rij / sqrt2eta) - erfc(rij / gams2))) / rij2; @@ -1080,7 +1080,7 @@ void PairNNP::calculateElecForce(double **f) double rij2 = SQR(dx) + SQR(dy) + SQR(dz); rij = sqrt(rij2); if (rij >= real_cut) break; - gams2 = gammaSqrt2[type[i]][type[j]]; + gams2 = gammaSqrt2[type[i]-1][type[j]-1]; delr = (2 / sqrt(M_PI) * (-exp(-pow(rij / sqrt2eta, 2)) / sqrt2eta + exp(-pow(rij / gams2, 2)) / gams2) - 1 / rij * (erfc(rij / sqrt2eta) - erfc(rij / gams2))) / rij2; @@ -1115,7 +1115,7 @@ void PairNNP::calculateElecForce(double **f) double rij2 = SQR(dx) + SQR(dy) + SQR(dz); rij = sqrt(rij2); - gams2 = gammaSqrt2[type[i]][type[k]]; + gams2 = gammaSqrt2[type[i]-1][type[k]-1]; delr = (2 / (sqrt(M_PI) * gams2) * exp(-pow(rij / gams2, 2)) - erf(rij / gams2) / rij); jt0 += (dx / rij2) * delr * qk; @@ -1130,7 +1130,7 @@ void PairNNP::calculateElecForce(double **f) double rij2 = SQR(dx) + SQR(dy) + SQR(dz); rij = sqrt(rij2); - gams2 = gammaSqrt2[type[i]][type[j]]; + gams2 = gammaSqrt2[type[i]-1][type[j]-1]; delr = (2 / (sqrt(M_PI) * gams2) * exp(-pow(rij / gams2, 2)) - erf(rij / gams2) / rij); jt0 = (dx / rij2) * delr * qi; @@ -1308,6 +1308,11 @@ void PairNNP::kspace_setup() { gsqmx = MAX(gsqxmx, gsqymx); gsqmx = MAX(gsqmx, gsqzmx); + // LAMMPS cutoff criterion seems to be different, hence we feed now "our" + // cutoff radius: + gsqmx = recip_cut * recip_cut; + //kmax3d = 9; + // size change ? kxmax_orig = kxmax; kymax_orig = kymax; @@ -1352,11 +1357,13 @@ void PairNNP::kspace_coeffs() kcount = 0; + fprintf(stderr, "gsqmx = %24.16E\n", sqrt(gsqmx)); // (k,0,0), (0,l,0), (0,0,m) for (m = 1; m <= kmax; m++) { sqk = (m*unitk[0]) * (m*unitk[0]); if (sqk <= gsqmx) { + fprintf(stderr, "sqk 1x = %24.16E, m %d\n", sqrt(sqk), m); kxvecs[kcount] = m; kyvecs[kcount] = 0; kzvecs[kcount] = 0; @@ -1365,6 +1372,7 @@ void PairNNP::kspace_coeffs() } sqk = (m*unitk[1]) * (m*unitk[1]); if (sqk <= gsqmx) { + fprintf(stderr, "sqk 1y = %24.16E, m %d\n", sqrt(sqk), m); kxvecs[kcount] = 0; kyvecs[kcount] = m; kzvecs[kcount] = 0; @@ -1373,6 +1381,7 @@ void PairNNP::kspace_coeffs() } sqk = (m*unitk[2]) * (m*unitk[2]); if (sqk <= gsqmx) { + fprintf(stderr, "sqk 1z = %24.16E, m %d\n", sqrt(sqk), m); kxvecs[kcount] = 0; kyvecs[kcount] = 0; kzvecs[kcount] = m; @@ -1387,6 +1396,7 @@ void PairNNP::kspace_coeffs() for (l = 1; l <= kymax; l++) { sqk = (unitk[0]*k) * (unitk[0]*k) + (unitk[1]*l) * (unitk[1]*l); if (sqk <= gsqmx) { + fprintf(stderr, "sqk 2 = %24.16E, k %d l %d\n", sqrt(sqk), k, l); kxvecs[kcount] = k; kyvecs[kcount] = l; kzvecs[kcount] = 0; @@ -1408,6 +1418,7 @@ void PairNNP::kspace_coeffs() for (m = 1; m <= kzmax; m++) { sqk = (unitk[1]*l) * (unitk[1]*l) + (unitk[2]*m) * (unitk[2]*m); if (sqk <= gsqmx) { + fprintf(stderr, "sqk 3 = %24.16E, l %d m %d\n", sqrt(sqk), l, m); kxvecs[kcount] = 0; kyvecs[kcount] = l; kzvecs[kcount] = m; @@ -1429,6 +1440,7 @@ void PairNNP::kspace_coeffs() for (m = 1; m <= kzmax; m++) { sqk = (unitk[0]*k) * (unitk[0]*k) + (unitk[2]*m) * (unitk[2]*m); if (sqk <= gsqmx) { + fprintf(stderr, "sqk 4 = %24.16E, k %d m %d\n", sqrt(sqk), k, m); kxvecs[kcount] = k; kyvecs[kcount] = 0; kzvecs[kcount] = m; @@ -1452,6 +1464,7 @@ void PairNNP::kspace_coeffs() sqk = (unitk[0]*k) * (unitk[0]*k) + (unitk[1]*l) * (unitk[1]*l) + (unitk[2]*m) * (unitk[2]*m); if (sqk <= gsqmx) { + fprintf(stderr, "sqk 5 = %24.16E, k %d l %d m %d\n", sqrt(sqk), k, l, m); kxvecs[kcount] = k; kyvecs[kcount] = l; kzvecs[kcount] = m; @@ -1501,8 +1514,8 @@ void PairNNP::kspace_sfexp() for (i = 0; i < nlocal; i++) { cs[0][ic][i] = 1.0; sn[0][ic][i] = 0.0; - cs[1][ic][i] = cos(unitk[ic]*x[i][ic]); - sn[1][ic][i] = sin(unitk[ic]*x[i][ic]); + cs[1][ic][i] = cos(unitk[ic]*x[i][ic]*cflength); + sn[1][ic][i] = sin(unitk[ic]*x[i][ic]*cflength); cs[-1][ic][i] = cs[1][ic][i]; sn[-1][ic][i] = -sn[1][ic][i]; sfexp_rl[n][i] = cs[1][ic][i]; From 1ab1c11e2d2935617243bb39bce37c2f042c7b8a Mon Sep 17 00:00:00 2001 From: Andreas Singraber Date: Mon, 13 Sep 2021 14:08:53 +0200 Subject: [PATCH 17/33] Charges now match up to ~10^-9 - Maybe that is the limit for double precision? --- .../4G-examples/water-test/lammps-nnp/md.lmp | 2 +- src/interface/LAMMPS/src/USER-NNP/fix_nnp.cpp | 124 +++++++++--------- 2 files changed, 64 insertions(+), 62 deletions(-) diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/md.lmp b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/md.lmp index 0ffa9115ce..5b1d780829 100644 --- a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/md.lmp +++ b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/md.lmp @@ -44,7 +44,7 @@ neighbor 0.0 bin ############################################################################### pair_style nnp dir ${nnpDir} showew yes showewsum 10 resetew no maxew 1000000 cflength ${c1} cfenergy ${c2} emap "1:H,2:O" pair_coeff * * ${nnpCutoff} -fix 1 all nnp 1 1.0e-4 1.0e-4 1.0e-2 20 nnp +fix 1 all nnp 1 1.0e-5 1.0e-4 1.0e-2 100 nnp ############################################################################### diff --git a/src/interface/LAMMPS/src/USER-NNP/fix_nnp.cpp b/src/interface/LAMMPS/src/USER-NNP/fix_nnp.cpp index f59c902be4..57751a5350 100644 --- a/src/interface/LAMMPS/src/USER-NNP/fix_nnp.cpp +++ b/src/interface/LAMMPS/src/USER-NNP/fix_nnp.cpp @@ -405,7 +405,7 @@ double FixNNP::QEq_f(const gsl_vector *v) E_recip = 0.0; E_real = 0.0; E_self = 0.0; - fprintf(stderr, "ETA = %24.16E\n", nnp->ewaldEta); + //fprintf(stderr, "ETA = %24.16E\n", nnp->ewaldEta); for (i = 0; i < nlocal; i++) // over local atoms { double const qi = gsl_vector_get(v, i); @@ -413,7 +413,7 @@ double FixNNP::QEq_f(const gsl_vector *v) // Self term E_self += qi2 * (1 / (2.0 * nnp->sigmaSqrtPi[type[i]-1]) - 1 / (sqrt(2.0 * M_PI) * nnp->ewaldEta)); - fprintf(stderr, "q(%3d) = %24.16E, J = %24.16E\n", i, qi, nnp->hardness[type[i]-1]); + //fprintf(stderr, "q(%3d) = %24.16E, J = %24.16E\n", i, qi, nnp->hardness[type[i]-1]); E_qeq += nnp->chi[i] * qi + 0.5 * nnp->hardness[type[i]-1] * qi2; E_scr -= qi2 / (2.0 * nnp->sigmaSqrtPi[type[i]-1]); // self screening term @@ -441,7 +441,7 @@ double FixNNP::QEq_f(const gsl_vector *v) // Reciprocal Term for (int k = 0; k < nnp->kcount; k++) // over k-space { - fprintf(stderr, "kcoeff[%d] = %24.16E\n", k, nnp->kcoeff[k]); + //fprintf(stderr, "kcoeff[%d] = %24.16E\n", k, nnp->kcoeff[k]); sf_real = 0.0; sf_im = 0.0; // TODO: this loop over all atoms can be replaced by a MPIallreduce ? @@ -452,7 +452,7 @@ double FixNNP::QEq_f(const gsl_vector *v) sf_im += qi * nnp->sfexp_im[k][i]; } // TODO: sf_real->sf_real_all or MPIAllreduce for E_recip ? - fprintf(stderr, "sfexp %d : %24.16E\n", k, nnp->kcoeff[k] * (pow(sf_real,2) + pow(sf_im,2))); + //fprintf(stderr, "sfexp %d : %24.16E\n", k, nnp->kcoeff[k] * (pow(sf_real,2) + pow(sf_im,2))); E_recip += nnp->kcoeff[k] * (pow(sf_real,2) + pow(sf_im,2)); } nnp->E_elec = E_real + E_self + E_recip; @@ -473,7 +473,7 @@ double FixNNP::QEq_f(const gsl_vector *v) double const dx = x[j][0] - x[i][0]; double const dy = x[j][1] - x[i][1]; double const dz = x[j][2] - x[i][2]; - double const rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); + double const rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)) * nnp->cflength; ijterm = (erf(rij / nnp->gammaSqrt2[type[i]-1][type[j]-1]) / rij); E_qeq += ijterm * qi * qj; nnp->E_elec += ijterm; @@ -557,7 +557,7 @@ void FixNNP::QEq_df(const gsl_vector *v, gsl_vector *dEdQ) dx = x[i][0] - x[j][0]; dy = x[i][1] - x[j][1]; dz = x[i][2] - x[j][2]; - rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); + rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)) * nnp->cflength; double erfcRij = (erfc(rij / sqrt2eta) - erfc(rij / nnp->gammaSqrt2[type[i]-1][type[jmap]-1])); jsum += qj * erfcRij / rij; //count = count + 1; @@ -581,7 +581,7 @@ void FixNNP::QEq_df(const gsl_vector *v, gsl_vector *dEdQ) dx = x[j][0] - x[i][0]; dy = x[j][1] - x[i][1]; dz = x[j][2] - x[i][2]; - rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); + rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)) * nnp->cflength; jsum += qj * erf(rij / nnp->gammaSqrt2[type[i]-1][type[j]-1]) / rij; } } @@ -644,68 +644,69 @@ void FixNNP::calculate_QEqCharges() QEq_minimizer.fdf = &QEq_fdf_wrap; QEq_minimizer.params = this; - q[ 0] = 9.0172983387062006E-02; - q[ 1] = 1.3641844939732600E-01; - q[ 2] = 1.1534057032122748E-01; - q[ 3] = -2.6183165626861749E-01; - q[ 4] = 1.2478853272527497E-01; - q[ 5] = 9.9154652510639193E-02; - q[ 6] = -2.0320633594884582E-01; - q[ 7] = 1.5077528010356031E-01; - q[ 8] = 1.0545961981723477E-01; - q[ 9] = 1.0721155781927211E-01; - q[10] = -2.5637106920821656E-01; - q[11] = 1.3767024849619425E-01; - q[12] = -2.2006091505768430E-01; - q[13] = -2.3518637803977813E-01; - q[14] = 1.1004800576876206E-01; - q[15] = 1.2457842239861068E-01; - q[16] = 1.1434733344402730E-01; - q[17] = -2.8256347534442394E-01; - q[18] = 1.2747526484297361E-01; - q[19] = -2.3412971681479519E-01; - q[20] = 1.1415705913922840E-01; - q[21] = -2.7263628991795930E-01; - q[22] = 1.1263403257973484E-01; - q[23] = 1.1034962117814638E-01; - q[24] = 1.1847178479117916E-01; - q[25] = 1.3658196132808181E-01; - q[26] = 1.3761295680984550E-01; - q[27] = -2.7372231339107417E-01; - q[28] = -2.2955663167309948E-01; - q[29] = 1.3433991100513271E-01; - q[30] = 1.2277837277223856E-01; - q[31] = -2.2058240732065956E-01; - q[32] = 1.1917909653994410E-01; - q[33] = 1.2797577200732246E-01; - q[34] = -2.0590918634609698E-01; - q[35] = 1.1823488614823419E-01; + //q[ 0] = 9.0172983387062006E-02; + //q[ 1] = 1.3641844939732600E-01; + //q[ 2] = 1.1534057032122748E-01; + //q[ 3] = -2.6183165626861749E-01; + //q[ 4] = 1.2478853272527497E-01; + //q[ 5] = 9.9154652510639193E-02; + //q[ 6] = -2.0320633594884582E-01; + //q[ 7] = 1.5077528010356031E-01; + //q[ 8] = 1.0545961981723477E-01; + //q[ 9] = 1.0721155781927211E-01; + //q[10] = -2.5637106920821656E-01; + //q[11] = 1.3767024849619425E-01; + //q[12] = -2.2006091505768430E-01; + //q[13] = -2.3518637803977813E-01; + //q[14] = 1.1004800576876206E-01; + //q[15] = 1.2457842239861068E-01; + //q[16] = 1.1434733344402730E-01; + //q[17] = -2.8256347534442394E-01; + //q[18] = 1.2747526484297361E-01; + //q[19] = -2.3412971681479519E-01; + //q[20] = 1.1415705913922840E-01; + //q[21] = -2.7263628991795930E-01; + //q[22] = 1.1263403257973484E-01; + //q[23] = 1.1034962117814638E-01; + //q[24] = 1.1847178479117916E-01; + //q[25] = 1.3658196132808181E-01; + //q[26] = 1.3761295680984550E-01; + //q[27] = -2.7372231339107417E-01; + //q[28] = -2.2955663167309948E-01; + //q[29] = 1.3433991100513271E-01; + //q[30] = 1.2277837277223856E-01; + //q[31] = -2.2058240732065956E-01; + //q[32] = 1.1917909653994410E-01; + //q[33] = 1.2797577200732246E-01; + //q[34] = -2.0590918634609698E-01; + //q[35] = 1.1823488614823419E-01; // Allocation : set initial guess is the current charge vector Q = gsl_vector_alloc(nsize); for (i = 0; i < nsize; i++) { gsl_vector_set(Q,i,q[i]); - fprintf(stderr, "q(%3d) = %16.8E\n", i, q[i]); + //fprintf(stderr, "q(%3d) = %16.8E\n", i, q[i]); } // Numeric vs. analytic derivatives check: - fprintf(stderr, "EQeq = %24.16E\n", QEq_f(Q)); - gsl_vector *dEdQ = gsl_vector_calloc(nsize); - QEq_df(Q, dEdQ); - double const delta = 1.0E-5; - for (i = 0; i < nsize; ++i) - { - double const qi = gsl_vector_get(Q, i); - gsl_vector_set(Q, i, qi - delta); - double const low = QEq_f(Q); - gsl_vector_set(Q, i, qi + delta); - double const high = QEq_f(Q); - gsl_vector_set(Q, i, qi); - double const numeric = (high - low) / (2.0 * delta); - double const analytic = gsl_vector_get(dEdQ, i); - fprintf(stderr, "NA-Check: dEQeq/dq(%3d) = %16.8E / %16.8E (Numeric/Analytic), Diff: %16.8E (low: %16.8E, high: %16.8E)\n", i, numeric, analytic, numeric - analytic, low, high); - } - gsl_vector_free(dEdQ); + //fprintf(stderr, "EQeq = %24.16E\n", QEq_f(Q)); + //gsl_vector *dEdQ = gsl_vector_calloc(nsize); + //QEq_df(Q, dEdQ); + //double const delta = 1.0E-5; + //for (i = 0; i < nsize; ++i) + //{ + // double const qi = gsl_vector_get(Q, i); + // gsl_vector_set(Q, i, qi - delta); + // double const low = QEq_f(Q); + // gsl_vector_set(Q, i, qi + delta); + // double const high = QEq_f(Q); + // gsl_vector_set(Q, i, qi); + // double const numeric = (high - low) / (2.0 * delta); + // double const analytic = gsl_vector_get(dEdQ, i); + // fprintf(stderr, "NA-Check: q = %16.8E dEQeq/dq(%3d) = %16.8E / %16.8E (Numeric/Analytic), Diff: %16.8E (low: %16.8E, high: %16.8E)\n", qi, i, numeric, analytic, numeric - analytic, low, high); + //} + //gsl_vector_free(dEdQ); + //exit(1); // TODO: is bfgs2 standard ? //T = gsl_multimin_fdfminimizer_conjugate_pr; // minimization algorithm @@ -740,6 +741,7 @@ void FixNNP::calculate_QEqCharges() if (status == GSL_SUCCESS) printf ("Minimum charge distribution is found at iteration : %zu\n", iter); + //fprintf(stderr, "iter %10ld q %24.16E\n", iter, gsl_vector_get(s->x, 0)); } while (status == GSL_CONTINUE && iter < nnp->maxit); From 12c0f2d2a822c018b7b341284eb9688d13916948 Mon Sep 17 00:00:00 2001 From: Emir Kocer Date: Mon, 4 Oct 2021 10:03:38 +0200 Subject: [PATCH 18/33] Serial version is optimized --- src/interface/LAMMPS/src/USER-NNP/fix_nnp.cpp | 56 ++++------- .../LAMMPS/src/USER-NNP/pair_nnp.cpp | 95 +++++++++---------- src/interface/LAMMPS/src/USER-NNP/pair_nnp.h | 1 + 3 files changed, 63 insertions(+), 89 deletions(-) diff --git a/src/interface/LAMMPS/src/USER-NNP/fix_nnp.cpp b/src/interface/LAMMPS/src/USER-NNP/fix_nnp.cpp index 57751a5350..8afd32e9b8 100644 --- a/src/interface/LAMMPS/src/USER-NNP/fix_nnp.cpp +++ b/src/interface/LAMMPS/src/USER-NNP/fix_nnp.cpp @@ -381,7 +381,6 @@ double FixNNP::QEq_f(const gsl_vector *v) int *type = atom->type; int nlocal = atom->nlocal; int nall = atom->natoms; - int count = 0; double **x = atom->x; double *q = atom->q; @@ -390,7 +389,6 @@ double FixNNP::QEq_f(const gsl_vector *v) double E_elec_loc,E_scr_loc,E_scr; double E_real,E_recip,E_self; // for periodic examples double iiterm,ijterm; - double sf_real,sf_im; // TODO: indices & electrostatic energy @@ -434,26 +432,24 @@ double FixNNP::QEq_f(const gsl_vector *v) if (rij <= nnp->screening_info[2]) { E_scr += 0.5 * qi * qj * erf(rij/nnp->gammaSqrt2[type[i]-1][type[jmap]-1])*(nnp->screening_f(rij) - 1) / rij; } - //count = count + 1; } } - //std::cout << "f : " << count << '\n'; // Reciprocal Term for (int k = 0; k < nnp->kcount; k++) // over k-space { //fprintf(stderr, "kcoeff[%d] = %24.16E\n", k, nnp->kcoeff[k]); - sf_real = 0.0; - sf_im = 0.0; + nnp->sf_real[k] = 0.0; + nnp->sf_im[k] = 0.0; // TODO: this loop over all atoms can be replaced by a MPIallreduce ? for (i = 0; i < nall; i++) //TODO: discuss this additional inner loop { double const qi = gsl_vector_get(v,i); - sf_real += qi * nnp->sfexp_rl[k][i]; - sf_im += qi * nnp->sfexp_im[k][i]; + nnp->sf_real[k] += qi * nnp->sfexp_rl[k][i]; + nnp->sf_im[k] += qi * nnp->sfexp_im[k][i]; } // TODO: sf_real->sf_real_all or MPIAllreduce for E_recip ? //fprintf(stderr, "sfexp %d : %24.16E\n", k, nnp->kcoeff[k] * (pow(sf_real,2) + pow(sf_im,2))); - E_recip += nnp->kcoeff[k] * (pow(sf_real,2) + pow(sf_im,2)); + E_recip += nnp->kcoeff[k] * (pow(nnp->sf_real[k],2) + pow(nnp->sf_im[k],2)); } nnp->E_elec = E_real + E_self + E_recip; E_qeq += nnp->E_elec; @@ -486,7 +482,6 @@ double FixNNP::QEq_f(const gsl_vector *v) nnp->E_elec = nnp->E_elec + E_scr; // add screening energy - //MPI_Allreduce(E_qeq_loc,E_qeq,1,MPI_DOUBLE,MPI_SUM,world); return E_qeq; @@ -507,10 +502,7 @@ void FixNNP::QEq_df(const gsl_vector *v, gsl_vector *dEdQ) int nall = atom->natoms; int *tag = atom->tag; int *type = atom->type; - int count = 0; - double dx, dy, dz, rij; - double qi,qj; double **x = atom->x; double *q = atom->q; @@ -519,7 +511,6 @@ void FixNNP::QEq_df(const gsl_vector *v, gsl_vector *dEdQ) double grad_i; double jsum,ksum; //summation over neighbors & kspace respectively double recip_sum; - double sf_real,sf_im; //gsl_vector *dEdQ_loc; //dEdQ_loc = gsl_vector_alloc(nsize); @@ -530,22 +521,13 @@ void FixNNP::QEq_df(const gsl_vector *v, gsl_vector *dEdQ) double sqrt2eta = (sqrt(2.0) * nnp->ewaldEta); for (i = 0; i < nlocal; i++) // over local atoms { - qi = gsl_vector_get(v,i); + double const qi = gsl_vector_get(v,i); // Reciprocal contribution ksum = 0.0; for (int k = 0; k < nnp->kcount; k++) // over k-space { - sf_real = 0.0; - sf_im = 0.0; - //TODO: this second loop should be over all, could this be saved ? - for (j = 0; j < nlocal; j++) - { - qj = gsl_vector_get(v,j); - sf_real += qj * nnp->sfexp_rl[k][j]; - sf_im += qj * nnp->sfexp_im[k][j]; - } ksum += 2.0 * nnp->kcoeff[k] * - (sf_real * nnp->sfexp_rl[k][i] + sf_im * nnp->sfexp_im[k][i]); + (nnp->sf_real[k] * nnp->sfexp_rl[k][i] + nnp->sf_im[k] * nnp->sfexp_im[k][i]); } // Real contribution - over neighbors jsum = 0.0; @@ -553,35 +535,33 @@ void FixNNP::QEq_df(const gsl_vector *v, gsl_vector *dEdQ) j = list->firstneigh[i][jj]; j &= NEIGHMASK; jmap = atom->map(tag[j]); //TODO: check - qj = gsl_vector_get(v, jmap); - dx = x[i][0] - x[j][0]; - dy = x[i][1] - x[j][1]; - dz = x[i][2] - x[j][2]; - rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)) * nnp->cflength; + double const qj = gsl_vector_get(v, jmap); + double const dx = x[i][0] - x[j][0]; + double const dy = x[i][1] - x[j][1]; + double const dz = x[i][2] - x[j][2]; + double const rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)) * nnp->cflength; double erfcRij = (erfc(rij / sqrt2eta) - erfc(rij / nnp->gammaSqrt2[type[i]-1][type[jmap]-1])); jsum += qj * erfcRij / rij; - //count = count + 1; } grad = jsum + ksum + nnp->chi[i] + nnp->hardness[type[i]-1]*qi + qi * (1/(nnp->sigmaSqrtPi[type[i]-1])- 2/(nnp->ewaldEta * sqrt(2.0 * M_PI))); grad_sum += grad; gsl_vector_set(dEdQ,i,grad); } - //std::cout << "df : " << count << '\n'; }else { // first loop over local atoms for (i = 0; i < nlocal; i++) { // TODO: indices - qi = gsl_vector_get(v,i); + double const qi = gsl_vector_get(v,i); // second loop over 'all' atoms jsum = 0.0; for (j = 0; j < nall; j++) { if (j != i) { - qj = gsl_vector_get(v, j); - dx = x[j][0] - x[i][0]; - dy = x[j][1] - x[i][1]; - dz = x[j][2] - x[i][2]; - rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)) * nnp->cflength; + double const qj = gsl_vector_get(v, j); + double const dx = x[j][0] - x[i][0]; + double const dy = x[j][1] - x[i][1]; + double const dz = x[j][2] - x[i][2]; + double const rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)) * nnp->cflength; jsum += qj * erf(rij / nnp->gammaSqrt2[type[i]-1][type[j]-1]) / rij; } } diff --git a/src/interface/LAMMPS/src/USER-NNP/pair_nnp.cpp b/src/interface/LAMMPS/src/USER-NNP/pair_nnp.cpp index 4a76255c96..71e04ae8af 100644 --- a/src/interface/LAMMPS/src/USER-NNP/pair_nnp.cpp +++ b/src/interface/LAMMPS/src/USER-NNP/pair_nnp.cpp @@ -95,6 +95,8 @@ PairNNP::PairNNP(LAMMPS *lmp) : Pair(lmp), ek (nullptr), sfexp_rl (nullptr), sfexp_im (nullptr), + sf_real (nullptr), + sf_im (nullptr), sfexp_rl_all (nullptr), sfexp_im_all (nullptr), cs (nullptr), @@ -603,24 +605,21 @@ double PairNNP::forceLambda_f(const gsl_vector *v) int nall = atom->natoms; double **x = atom->x; - double dx, dy, dz, rij; - double lambda_i,lambda_j; + double E_real, E_recip, E_self; double E_lambda; double iiterm,ijterm; - double sf_real,sf_im; E_lambda = 0.0; if (periodic) { double sqrt2eta = (sqrt(2.0) * ewaldEta); - double E_recip = 0.0; - double E_real = 0.0; - double E_self = 0.0; + E_recip = 0.0; + E_real = 0.0; + E_self = 0.0; for (i = 0; i < nlocal; i++) // over local atoms { - lambda_i = gsl_vector_get(v, i); + double const lambda_i = gsl_vector_get(v, i); double lambda_i2 = lambda_i * lambda_i; - // Self term E_self += lambda_i2 * (1 / (2.0 * sigmaSqrtPi[type[i]-1]) - 1 / (sqrt(2.0 * M_PI) * ewaldEta)); E_lambda += dEdQ[i] * lambda_i + 0.5 * hardness[type[i]-1] * lambda_i2; @@ -630,11 +629,11 @@ double PairNNP::forceLambda_f(const gsl_vector *v) j = list->firstneigh[i][jj]; j &= NEIGHMASK; jmap = atom->map(tag[j]); //TODO: check, required for the function minimization ? - lambda_j = gsl_vector_get(v, jmap); - dx = x[i][0] - x[j][0]; - dy = x[i][1] - x[j][1]; - dz = x[i][2] - x[j][2]; - rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); + double const lambda_j = gsl_vector_get(v, jmap); + double const dx = x[i][0] - x[j][0]; + double const dy = x[i][1] - x[j][1]; + double const dz = x[i][2] - x[j][2]; + double const rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); double erfcRij = (erfc(rij / sqrt2eta) - erfc(rij / gammaSqrt2[type[i]-1][type[jmap]-1])) / rij; double real = 0.5 * lambda_i * lambda_j * erfcRij; E_real += real; @@ -643,32 +642,32 @@ double PairNNP::forceLambda_f(const gsl_vector *v) // Reciprocal Term for (int k = 0; k < kcount; k++) // over k-space { - sf_real = 0.0; - sf_im = 0.0; + sf_real[k] = 0.0; + sf_im[k] = 0.0; for (i = 0; i < nlocal; i++) //TODO: discuss this additional inner loop { - lambda_i = gsl_vector_get(v,i); - sf_real += lambda_i * sfexp_rl[k][i]; - sf_im += lambda_i * sfexp_im[k][i]; + double const lambda_i = gsl_vector_get(v,i); + sf_real[k] += lambda_i * sfexp_rl[k][i]; + sf_im[k] += lambda_i * sfexp_im[k][i]; } - E_recip += kcoeff[k] * (pow(sf_real,2) + pow(sf_im,2)); + E_recip += kcoeff[k] * (pow(sf_real[k],2) + pow(sf_im[k],2)); } E_lambda += E_real + E_self + E_recip; }else { // first loop over local atoms for (i = 0; i < nlocal; i++) { - lambda_i = gsl_vector_get(v,i); + double const lambda_i = gsl_vector_get(v,i); // add i terms here iiterm = lambda_i * lambda_i / (2.0 * sigmaSqrtPi[type[i]-1]); E_lambda += iiterm + dEdQ[i]*lambda_i + 0.5*hardness[type[i]-1]*lambda_i*lambda_i; // second loop over 'all' atoms for (j = i + 1; j < nall; j++) { - lambda_j = gsl_vector_get(v, j); - dx = x[j][0] - x[i][0]; - dy = x[j][1] - x[i][1]; - dz = x[j][2] - x[i][2]; - rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); + double const lambda_j = gsl_vector_get(v, j); + double const dx = x[j][0] - x[i][0]; + double const dy = x[j][1] - x[i][1]; + double const dz = x[j][2] - x[i][2]; + double const rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); ijterm = lambda_i * lambda_j * (erf(rij / gammaSqrt2[type[i]-1][type[j]-1]) / rij); E_lambda += ijterm; } @@ -693,15 +692,11 @@ void PairNNP::forceLambda_df(const gsl_vector *v, gsl_vector *dEdLambda) int *tag = atom->tag; int *type = atom->type; - double dx, dy, dz, rij; - double lambda_i,lambda_j; double **x = atom->x; - double val; double grad; double grad_sum,grad_i; double local_sum; - double sf_real,sf_im; grad_sum = 0.0; if (periodic) @@ -709,21 +704,13 @@ void PairNNP::forceLambda_df(const gsl_vector *v, gsl_vector *dEdLambda) double sqrt2eta = (sqrt(2.0) * ewaldEta); for (i = 0; i < nlocal; i++) // over local atoms { - lambda_i = gsl_vector_get(v,i); + double const lambda_i = gsl_vector_get(v,i); // Reciprocal contribution double ksum = 0.0; for (int k = 0; k < kcount; k++) // over k-space { - sf_real = 0.0; - sf_im = 0.0; - //TODO: this second loop should be over all, could this be saved ? - for (j = 0; j < nlocal; j++) - { - lambda_j = gsl_vector_get(v,j); - sf_real += lambda_j * sfexp_rl[k][j]; - sf_im += lambda_j * sfexp_im[k][j]; - } - ksum += 2.0 * kcoeff[k] * (sf_real * sfexp_rl[k][i] + sf_im * sfexp_im[k][i]); + ksum += 2.0 * kcoeff[k] * + (sf_real[k] * sfexp_rl[k][i] + sf_im[k] * sfexp_im[k][i]); } // Real contribution - over neighbors double jsum = 0.0; @@ -731,11 +718,11 @@ void PairNNP::forceLambda_df(const gsl_vector *v, gsl_vector *dEdLambda) j = list->firstneigh[i][jj]; j &= NEIGHMASK; jmap = atom->map(tag[j]); - lambda_j = gsl_vector_get(v, jmap); - dx = x[i][0] - x[j][0]; - dy = x[i][1] - x[j][1]; - dz = x[i][2] - x[j][2]; - rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); + double const lambda_j = gsl_vector_get(v, jmap); + double const dx = x[i][0] - x[j][0]; + double const dy = x[i][1] - x[j][1]; + double const dz = x[i][2] - x[j][2]; + double const rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); double erfcRij = (erfc(rij / sqrt2eta) - erfc(rij / gammaSqrt2[type[i]-1][type[jmap]-1])); jsum += lambda_j * erfcRij / rij; } @@ -748,16 +735,16 @@ void PairNNP::forceLambda_df(const gsl_vector *v, gsl_vector *dEdLambda) { // first loop over local atoms for (i = 0; i < nlocal; i++) { // TODO: indices - lambda_i = gsl_vector_get(v,i); + double const lambda_i = gsl_vector_get(v,i); local_sum = 0.0; // second loop over 'all' atoms for (j = 0; j < nall; j++) { if (j != i) { - lambda_j = gsl_vector_get(v, j); - dx = x[j][0] - x[i][0]; - dy = x[j][1] - x[i][1]; - dz = x[j][2] - x[i][2]; - rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); + double const lambda_j = gsl_vector_get(v, j); + double const dx = x[j][0] - x[i][0]; + double const dy = x[j][1] - x[i][1]; + double const dz = x[j][2] - x[i][2]; + double const rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); local_sum += lambda_j * erf(rij / gammaSqrt2[type[i]-1][type[j]-1]) / rij; } } @@ -1232,6 +1219,9 @@ void PairNNP::allocate_kspace() memory->create(sfexp_rl,kmax3d,nloc,"ewald:sfexp_rl"); memory->create(sfexp_im,kmax3d,nloc,"ewald:sfexp_im"); + + memory->create(sf_real,kmax3d,"ewald:sfexp_im"); + memory->create(sf_im,kmax3d,"ewald:sfexp_im"); //sfacrl_all = new double[kmax3d]; //sfacim_all = new double[kmax3d]; } @@ -1249,6 +1239,9 @@ void PairNNP::deallocate_kspace() memory->destroy(sfexp_rl); memory->destroy(sfexp_im); + + memory->destroy(sf_real); + memory->destroy(sf_im); //delete [] sfacrl_all; //delete [] sfacim_all; } diff --git a/src/interface/LAMMPS/src/USER-NNP/pair_nnp.h b/src/interface/LAMMPS/src/USER-NNP/pair_nnp.h index b0a86d7679..792152437f 100644 --- a/src/interface/LAMMPS/src/USER-NNP/pair_nnp.h +++ b/src/interface/LAMMPS/src/USER-NNP/pair_nnp.h @@ -105,6 +105,7 @@ class PairNNP : public Pair { double **eg,**vg; // forces and virial double **ek; // forces ? double **sfexp_rl,**sfexp_im; + double *sf_real, *sf_im; double **sfexp_rl_all,*sfexp_im_all; // structure factors after communications ? double ***cs,***sn; // cosine and sine grid, TODO: should we change this ? From 82b02f3556458188b4ec8b498756b56840fdacbd Mon Sep 17 00:00:00 2001 From: Andreas Singraber Date: Thu, 7 Oct 2021 10:37:44 +0200 Subject: [PATCH 19/33] Fixed AlAuMgO example, modified BFGS tolerances --- .../AlAuMgO/lammps-nnp/check-f-diff.sh | 7 + .../4G-examples/AlAuMgO/lammps-nnp/input.data | 218 ++-- .../AlAuMgO/lammps-nnp/input.data.q | 122 +++ .../4G-examples/AlAuMgO/lammps-nnp/md.lmp | 5 +- .../AlAuMgO/lammps-nnp/nnp-predict.log | 42 - .../AlAuMgO/nnp-predict/energy.out | 2 +- .../AlAuMgO/nnp-predict/nnatoms.out | 220 ++--- .../AlAuMgO/nnp-predict/nnforces.out | 220 ++--- .../AlAuMgO/nnp-predict/nnp-predict.log | 927 +++++++++--------- .../AlAuMgO/nnp-predict/output.data | 224 ++--- .../water-test/lammps-nnp/check-f-diff.sh | 7 + .../4G-examples/water-test/lammps-nnp/md.lmp | 6 +- .../water-test/lammps-nnp/water.data.q | 52 + src/interface/LAMMPS/src/USER-NNP/fix_nnp.cpp | 6 + .../LAMMPS/src/USER-NNP/pair_nnp.cpp | 18 +- 15 files changed, 1121 insertions(+), 955 deletions(-) create mode 100755 examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/check-f-diff.sh create mode 100644 examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/input.data.q delete mode 100644 examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-predict.log create mode 100755 examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/check-f-diff.sh create mode 100644 examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/water.data.q diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/check-f-diff.sh b/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/check-f-diff.sh new file mode 100755 index 0000000000..8295db416f --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/check-f-diff.sh @@ -0,0 +1,7 @@ +#!/bin/bash + +../../../../../src/interface/lammps-nnp/src/lmp_mpi -in md.lmp 2>err.out +grep ") q" log.lammps | awk '{print $NF}' | sort -n > q.dat +paste q.dat ../nnp-predict/q.dat | \ +awk 'function abs(x){return ((x < 0.0) ? -x : x)} {err=$1-$2; max=abs(err) < max ? max: abs(err); print $1-$2} END {print "MAX = ", max}' +echo "NIT = $(cat err.out | grep "eqeq-iter" | wc -l)" diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/input.data b/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/input.data index 86e0d41591..294c3d1fa0 100644 --- a/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/input.data +++ b/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/input.data @@ -10,113 +10,113 @@ MgO with Al/Au, first structure from input.data (wrapped into box) Atoms -1 2 0.0 -1.9775793498e-02 -6.4032231288e-02 2.0026111119e+01 -2 1 0.0 2.8784590473e+00 2.8904829958e+00 2.0053576907e+01 -3 1 0.0 7.2652159693e-02 -1.6211222263e-02 2.4043132172e+01 -4 2 0.0 2.8780260733e+00 2.8998185635e+00 2.4032640394e+01 -5 2 0.0 -5.6795412231e-02 -2.2440590601e-02 2.8111288946e+01 -6 1 0.0 2.8421666140e+00 2.8834652149e+00 2.8032859289e+01 -7 1 0.0 6.5214500558e-02 -3.8745751143e-02 3.2113867333e+01 -8 2 0.0 2.8332198764e+00 2.7977822229e+00 3.2113907679e+01 -9 3 0.0 1.9864553928e-02 1.0486013922e-02 3.6088078099e+01 -10 1 0.0 2.7981764575e+00 2.8796998036e+00 3.6124511960e+01 -11 1 0.0 -8.4521774292e-03 -2.2604637714e-02 4.0153894391e+01 -12 2 0.0 2.8234702698e+00 2.8619477366e+00 4.0124676317e+01 -13 2 0.0 -1.3119630546e-02 5.6888413584e+00 2.0013899747e+01 -14 1 0.0 2.8848335277e+00 8.5308909417e+00 1.9989943256e+01 -15 1 0.0 1.8241298201e-02 5.6837552365e+00 2.4026099826e+01 -16 2 0.0 2.9361062157e+00 8.4795591997e+00 2.4082757439e+01 -17 2 0.0 1.6188356579e-02 5.6698041265e+00 2.8051270020e+01 -18 1 0.0 2.8977599905e+00 8.5660735578e+00 2.8036115495e+01 -19 1 0.0 9.8433937020e-04 5.6927154290e+00 3.2118501962e+01 -20 2 0.0 2.8073628502e+00 8.5498039808e+00 3.2128399704e+01 -21 2 0.0 -5.0996334501e-02 5.7492786883e+00 3.6121753734e+01 -22 1 0.0 2.9059518581e+00 8.5723518134e+00 3.6118083754e+01 -23 1 0.0 5.2199900983e-04 5.6455106974e+00 4.0180597258e+01 -24 2 0.0 2.8610732470e+00 8.5614353199e+00 4.0139419524e+01 -25 2 0.0 -3.9339238487e-02 1.1415957378e+01 1.9959977720e+01 -26 1 0.0 2.9183726113e+00 1.4291678042e+01 1.9988445497e+01 -27 1 0.0 -2.1271587207e-02 1.1421205582e+01 2.4027048544e+01 -28 2 0.0 2.9026486927e+00 1.4185336528e+01 2.4050086987e+01 -29 2 0.0 -5.1509735258e-02 1.1382810885e+01 2.8094293015e+01 -30 1 0.0 2.9119668371e+00 1.4181088046e+01 2.8044752601e+01 -31 1 0.0 1.0413278368e-02 1.1323763827e+01 3.2100372838e+01 -32 2 0.0 2.7888050607e+00 1.4200832470e+01 3.2081624640e+01 -33 2 0.0 -5.2366574815e-03 1.1380297134e+01 3.6148026784e+01 -34 1 0.0 2.8964801357e+00 1.4225437477e+01 3.6102833042e+01 -35 1 0.0 -4.8130810704e-02 1.1455866520e+01 4.0155035313e+01 -36 2 0.0 2.8743271236e+00 1.4294384262e+01 4.0132651036e+01 -37 2 0.0 5.7360837333e+00 -1.4033161883e-02 2.0040227467e+01 -38 1 0.0 8.5193853072e+00 2.8764031199e+00 1.9994398985e+01 -39 1 0.0 5.6375475999e+00 -4.0667772549e-02 2.4029267612e+01 -40 2 0.0 8.5444746323e+00 2.8328648158e+00 2.4073209126e+01 -41 2 0.0 5.6374929679e+00 8.9788629595e-03 2.8040190972e+01 -42 1 0.0 8.5205746819e+00 2.8135749087e+00 2.8097702553e+01 -43 1 0.0 5.7090540565e+00 1.6821528168e-02 3.2068389906e+01 -44 2 0.0 8.5099907612e+00 2.8387661466e+00 3.2089405586e+01 -45 2 0.0 5.7491607505e+00 2.6551802873e-02 3.6161801185e+01 -46 1 0.0 8.5696933090e+00 2.8243981820e+00 3.6095548904e+01 -47 1 0.0 5.6004605747e+00 -3.9012674939e-02 4.0102869653e+01 -48 2 0.0 8.5839177868e+00 2.8525893410e+00 4.0129186941e+01 -49 2 0.0 5.6735244868e+00 5.6849201959e+00 1.9979804725e+01 -50 1 0.0 8.5832999976e+00 8.5656793232e+00 1.9987182839e+01 -51 1 0.0 5.7075209596e+00 5.6897493150e+00 2.4036549652e+01 -52 2 0.0 8.6020291474e+00 8.5486919149e+00 2.3965788409e+01 -53 2 0.0 5.7493104546e+00 5.6905967816e+00 2.8035716479e+01 -54 1 0.0 8.5305642648e+00 8.5336383576e+00 2.8041326565e+01 -55 1 0.0 5.6467260935e+00 5.6755829275e+00 3.2090861072e+01 -56 2 0.0 8.5337005863e+00 8.5466174493e+00 3.2081751157e+01 -57 3 0.0 5.6610188849e+00 5.6993559450e+00 3.6064080941e+01 -58 1 0.0 8.5010303798e+00 8.5362875267e+00 3.6131963187e+01 -59 1 0.0 5.6984002350e+00 5.7462274801e+00 4.0178786901e+01 -60 2 0.0 8.5592887234e+00 8.5947597306e+00 4.0146193152e+01 -61 2 0.0 5.6032739042e+00 1.1399683984e+01 1.9913916443e+01 -62 1 0.0 8.5029228270e+00 1.4343324046e+01 2.0023014406e+01 -63 1 0.0 5.6720512753e+00 1.1358988262e+01 2.4060251956e+01 -64 2 0.0 8.5254411798e+00 1.4231011829e+01 2.4012346344e+01 -65 2 0.0 5.7426630600e+00 1.1378874680e+01 2.8023933603e+01 -66 1 0.0 8.6362523685e+00 1.4255022857e+01 2.8036097202e+01 -67 1 0.0 5.7117658322e+00 1.1454697101e+01 3.2073160784e+01 -68 2 0.0 8.5246584175e+00 1.4270581047e+01 3.2102696917e+01 -69 2 0.0 5.7186666391e+00 1.1422359335e+01 3.6101213660e+01 -70 1 0.0 8.5627598477e+00 1.4273198941e+01 3.6166519038e+01 -71 1 0.0 5.7264381750e+00 1.1398781375e+01 4.0260042284e+01 -72 2 0.0 8.5102664156e+00 1.4232221424e+01 4.0091178051e+01 -73 2 0.0 1.1401532344e+01 4.5076087540e-02 2.0029059110e+01 -74 1 0.0 1.4239757122e+01 2.8608573080e+00 1.9951038844e+01 -75 1 0.0 1.1393443466e+01 -4.2770168300e-04 2.4001081706e+01 -76 2 0.0 1.4231685554e+01 2.8864018680e+00 2.4021645383e+01 -77 2 0.0 1.1402686003e+01 3.9371628390e-02 2.8113584925e+01 -78 1 0.0 1.4244927525e+01 2.8375641675e+00 2.8036863637e+01 -79 1 0.0 1.1395989211e+01 4.7920427509e-03 3.2086785538e+01 -80 2 0.0 1.4238799238e+01 2.8820363931e+00 3.2090336900e+01 -81 2 0.0 1.1420507253e+01 1.8697459157e-02 3.6120652572e+01 -82 1 0.0 1.4268517750e+01 2.8561106375e+00 3.6168027133e+01 -83 1 0.0 1.1414591957e+01 -8.2592458544e-02 4.0173253651e+01 -84 2 0.0 1.4256298422e+01 2.8717039194e+00 4.0140854601e+01 -85 2 0.0 1.1393721861e+01 5.7236951244e+00 2.0010035088e+01 -86 1 0.0 1.4257639788e+01 8.4981605285e+00 1.9925047364e+01 -87 1 0.0 1.1373306754e+01 5.7232945403e+00 2.3983895820e+01 -88 2 0.0 1.4251016393e+01 8.5961130012e+00 2.4011062539e+01 -89 2 0.0 1.1392303111e+01 5.6922237034e+00 2.8086502355e+01 -90 1 0.0 1.4307995467e+01 8.5052796177e+00 2.8127594522e+01 -91 1 0.0 1.1467787838e+01 5.7303018143e+00 3.2140124452e+01 -92 2 0.0 1.4223684114e+01 8.5394621152e+00 3.2083417385e+01 -93 2 0.0 1.1398360231e+01 5.6984501048e+00 3.6109137659e+01 -94 1 0.0 1.4243599161e+01 8.4926708934e+00 3.6111924268e+01 -95 1 0.0 1.1387116342e+01 5.7224672938e+00 4.0150551843e+01 -96 2 0.0 1.4251826367e+01 8.5541300360e+00 4.0169736719e+01 -97 2 0.0 1.1397087406e+01 1.1432029951e+01 1.9991521329e+01 -98 1 0.0 1.4222100486e+01 1.4237423386e+01 1.9890837446e+01 -99 1 0.0 1.1397172085e+01 1.1362254484e+01 2.4106729256e+01 +1 2 0.0 -1.9775793498e-02 -6.4032231288e-02 2.0026111119e+01 +2 1 0.0 2.8784590473e+00 2.8904829958e+00 2.0053576907e+01 +3 1 0.0 7.2652159693e-02 -1.6211222263e-02 2.4043132172e+01 +4 2 0.0 2.8780260733e+00 2.8998185635e+00 2.4032640394e+01 +5 2 0.0 -5.6795412231e-02 -2.2440590601e-02 2.8111288946e+01 +6 1 0.0 2.8421666140e+00 2.8834652149e+00 2.8032859289e+01 +7 1 0.0 6.5214500558e-02 -3.8745751143e-02 3.2113867333e+01 +8 2 0.0 2.8332198764e+00 2.7977822229e+00 3.2113907679e+01 +9 3 0.0 1.9864553928e-02 1.0486013922e-02 3.6088078099e+01 +10 1 0.0 2.7981764575e+00 2.8796998036e+00 3.6124511960e+01 +11 1 0.0 -8.4521774292e-03 -2.2604637714e-02 4.0153894391e+01 +12 2 0.0 2.8234702698e+00 2.8619477366e+00 4.0124676317e+01 +13 2 0.0 -1.3119630546e-02 5.6888413584e+00 2.0013899747e+01 +14 1 0.0 2.8848335277e+00 8.5308909417e+00 1.9989943256e+01 +15 1 0.0 1.8241298201e-02 5.6837552365e+00 2.4026099826e+01 +16 2 0.0 2.9361062157e+00 8.4795591997e+00 2.4082757439e+01 +17 2 0.0 1.6188356579e-02 5.6698041265e+00 2.8051270020e+01 +18 1 0.0 2.8977599905e+00 8.5660735578e+00 2.8036115495e+01 +19 1 0.0 9.8433937020e-04 5.6927154290e+00 3.2118501962e+01 +20 2 0.0 2.8073628502e+00 8.5498039808e+00 3.2128399704e+01 +21 2 0.0 -5.0996334501e-02 5.7492786883e+00 3.6121753734e+01 +22 1 0.0 2.9059518581e+00 8.5723518134e+00 3.6118083754e+01 +23 1 0.0 5.2199900983e-04 5.6455106974e+00 4.0180597258e+01 +24 2 0.0 2.8610732470e+00 8.5614353199e+00 4.0139419524e+01 +25 2 0.0 -3.9339238487e-02 1.1415957378e+01 1.9959977720e+01 +26 1 0.0 2.9183726113e+00 1.4291678042e+01 1.9988445497e+01 +27 1 0.0 -2.1271587207e-02 1.1421205582e+01 2.4027048544e+01 +28 2 0.0 2.9026486927e+00 1.4185336528e+01 2.4050086987e+01 +29 2 0.0 -5.1509735258e-02 1.1382810885e+01 2.8094293015e+01 +30 1 0.0 2.9119668371e+00 1.4181088046e+01 2.8044752601e+01 +31 1 0.0 1.0413278368e-02 1.1323763827e+01 3.2100372838e+01 +32 2 0.0 2.7888050607e+00 1.4200832470e+01 3.2081624640e+01 +33 2 0.0 -5.2366574815e-03 1.1380297134e+01 3.6148026784e+01 +34 1 0.0 2.8964801357e+00 1.4225437477e+01 3.6102833042e+01 +35 1 0.0 -4.8130810704e-02 1.1455866520e+01 4.0155035313e+01 +36 2 0.0 2.8743271236e+00 1.4294384262e+01 4.0132651036e+01 +37 2 0.0 5.7360837333e+00 -1.4033161883e-02 2.0040227467e+01 +38 1 0.0 8.5193853072e+00 2.8764031199e+00 1.9994398985e+01 +39 1 0.0 5.6375475999e+00 -4.0667772549e-02 2.4029267612e+01 +40 2 0.0 8.5444746323e+00 2.8328648158e+00 2.4073209126e+01 +41 2 0.0 5.6374929679e+00 8.9788629595e-03 2.8040190972e+01 +42 1 0.0 8.5205746819e+00 2.8135749087e+00 2.8097702553e+01 +43 1 0.0 5.7090540565e+00 1.6821528168e-02 3.2068389906e+01 +44 2 0.0 8.5099907612e+00 2.8387661466e+00 3.2089405586e+01 +45 2 0.0 5.7491607505e+00 2.6551802873e-02 3.6161801185e+01 +46 1 0.0 8.5696933090e+00 2.8243981820e+00 3.6095548904e+01 +47 1 0.0 5.6004605747e+00 -3.9012674939e-02 4.0102869653e+01 +48 2 0.0 8.5839177868e+00 2.8525893410e+00 4.0129186941e+01 +49 2 0.0 5.6735244868e+00 5.6849201959e+00 1.9979804725e+01 +50 1 0.0 8.5832999976e+00 8.5656793232e+00 1.9987182839e+01 +51 1 0.0 5.7075209596e+00 5.6897493150e+00 2.4036549652e+01 +52 2 0.0 8.6020291474e+00 8.5486919149e+00 2.3965788409e+01 +53 2 0.0 5.7493104546e+00 5.6905967816e+00 2.8035716479e+01 +54 1 0.0 8.5305642648e+00 8.5336383576e+00 2.8041326565e+01 +55 1 0.0 5.6467260935e+00 5.6755829275e+00 3.2090861072e+01 +56 2 0.0 8.5337005863e+00 8.5466174493e+00 3.2081751157e+01 +57 3 0.0 5.6610188849e+00 5.6993559450e+00 3.6064080941e+01 +58 1 0.0 8.5010303798e+00 8.5362875267e+00 3.6131963187e+01 +59 1 0.0 5.6984002350e+00 5.7462274801e+00 4.0178786901e+01 +60 2 0.0 8.5592887234e+00 8.5947597306e+00 4.0146193152e+01 +61 2 0.0 5.6032739042e+00 1.1399683984e+01 1.9913916443e+01 +62 1 0.0 8.5029228270e+00 1.4343324046e+01 2.0023014406e+01 +63 1 0.0 5.6720512753e+00 1.1358988262e+01 2.4060251956e+01 +64 2 0.0 8.5254411798e+00 1.4231011829e+01 2.4012346344e+01 +65 2 0.0 5.7426630600e+00 1.1378874680e+01 2.8023933603e+01 +66 1 0.0 8.6362523685e+00 1.4255022857e+01 2.8036097202e+01 +67 1 0.0 5.7117658322e+00 1.1454697101e+01 3.2073160784e+01 +68 2 0.0 8.5246584175e+00 1.4270581047e+01 3.2102696917e+01 +69 2 0.0 5.7186666391e+00 1.1422359335e+01 3.6101213660e+01 +70 1 0.0 8.5627598477e+00 1.4273198941e+01 3.6166519038e+01 +71 1 0.0 5.7264381750e+00 1.1398781375e+01 4.0260042284e+01 +72 2 0.0 8.5102664156e+00 1.4232221424e+01 4.0091178051e+01 +73 2 0.0 1.1401532344e+01 4.5076087540e-02 2.0029059110e+01 +74 1 0.0 1.4239757122e+01 2.8608573080e+00 1.9951038844e+01 +75 1 0.0 1.1393443466e+01 -4.2770168300e-04 2.4001081706e+01 +76 2 0.0 1.4231685554e+01 2.8864018680e+00 2.4021645383e+01 +77 2 0.0 1.1402686003e+01 3.9371628390e-02 2.8113584925e+01 +78 1 0.0 1.4244927525e+01 2.8375641675e+00 2.8036863637e+01 +79 1 0.0 1.1395989211e+01 4.7920427509e-03 3.2086785538e+01 +80 2 0.0 1.4238799238e+01 2.8820363931e+00 3.2090336900e+01 +81 2 0.0 1.1420507253e+01 1.8697459157e-02 3.6120652572e+01 +82 1 0.0 1.4268517750e+01 2.8561106375e+00 3.6168027133e+01 +83 1 0.0 1.1414591957e+01 -8.2592458544e-02 4.0173253651e+01 +84 2 0.0 1.4256298422e+01 2.8717039194e+00 4.0140854601e+01 +85 2 0.0 1.1393721861e+01 5.7236951244e+00 2.0010035088e+01 +86 1 0.0 1.4257639788e+01 8.4981605285e+00 1.9925047364e+01 +87 1 0.0 1.1373306754e+01 5.7232945403e+00 2.3983895820e+01 +88 2 0.0 1.4251016393e+01 8.5961130012e+00 2.4011062539e+01 +89 2 0.0 1.1392303111e+01 5.6922237034e+00 2.8086502355e+01 +90 1 0.0 1.4307995467e+01 8.5052796177e+00 2.8127594522e+01 +91 1 0.0 1.1467787838e+01 5.7303018143e+00 3.2140124452e+01 +92 2 0.0 1.4223684114e+01 8.5394621152e+00 3.2083417385e+01 +93 2 0.0 1.1398360231e+01 5.6984501048e+00 3.6109137659e+01 +94 1 0.0 1.4243599161e+01 8.4926708934e+00 3.6111924268e+01 +95 1 0.0 1.1387116342e+01 5.7224672938e+00 4.0150551843e+01 +96 2 0.0 1.4251826367e+01 8.5541300360e+00 4.0169736719e+01 +97 2 0.0 1.1397087406e+01 1.1432029951e+01 1.9991521329e+01 +98 1 0.0 1.4222100486e+01 1.4237423386e+01 1.9890837446e+01 +99 1 0.0 1.1397172085e+01 1.1362254484e+01 2.4106729256e+01 100 2 0.0 1.4223050564e+01 1.4272733426e+01 2.4026767277e+01 -101 2 0.0 1.1412415162e+01 1.1398466358e+01 2.8036581274e+01 -102 1 0.0 1.4265352610e+01 1.4216093689e+01 2.8052093903e+01 -103 1 0.0 1.1401696599e+01 1.1369599225e+01 3.2083243398e+01 -104 2 0.0 1.4233083328e+01 1.4215807831e+01 3.2083725032e+01 -105 3 0.0 1.1446195847e+01 1.1455486685e+01 3.6062830566e+01 -106 1 0.0 1.4275939497e+01 1.4231407235e+01 3.6076973257e+01 -107 1 0.0 1.1412436308e+01 1.1399368513e+01 4.0122450030e+01 -108 2 0.0 1.4206953179e+01 1.4201432515e+01 4.0151366429e+01 -109 4 0.0 2.7674441650e+00 3.2676547854e+00 1.5266538963e+01 -110 4 0.0 2.7884963173e+00 3.1844017731e+00 1.0716139442e+01 +101 2 0.0 1.1412415162e+01 1.1398466358e+01 2.8036581274e+01 +102 1 0.0 1.4265352610e+01 1.4216093689e+01 2.8052093903e+01 +103 1 0.0 1.1401696599e+01 1.1369599225e+01 3.2083243398e+01 +104 2 0.0 1.4233083328e+01 1.4215807831e+01 3.2083725032e+01 +105 3 0.0 1.1446195847e+01 1.1455486685e+01 3.6062830566e+01 +106 1 0.0 1.4275939497e+01 1.4231407235e+01 3.6076973257e+01 +107 1 0.0 1.1412436308e+01 1.1399368513e+01 4.0122450030e+01 +108 2 0.0 1.4206953179e+01 1.4201432515e+01 4.0151366429e+01 +109 4 0.0 2.7674441650e+00 3.2676547854e+00 1.5266538963e+01 +110 4 0.0 2.7884963173e+00 3.1844017731e+00 1.0716139442e+01 diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/input.data.q b/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/input.data.q new file mode 100644 index 0000000000..9ad90f2ea3 --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/input.data.q @@ -0,0 +1,122 @@ +MgO with Al/Au, first structure from input.data (wrapped into box) + +110 atoms + +4 atom types + +0.0 1.7097166001000002E+01 xlo xhi +0.0 1.7097166001000002E+01 ylo yhi +0.0 5.0000000000999997E+01 zlo zhi + +Atoms + +1 2 3.8291924061925653E-01 -1.9775793498e-02 -6.4032231288e-02 2.0026111119e+01 +2 1 -3.4428156299665341E-01 2.8784590473e+00 2.8904829958e+00 2.0053576907e+01 +3 1 -3.5086580292126851E-01 7.2652159693e-02 -1.6211222263e-02 2.4043132172e+01 +4 2 3.2433687005490347E-01 2.8780260733e+00 2.8998185635e+00 2.4032640394e+01 +5 2 3.3204727049820898E-01 -5.6795412231e-02 -2.2440590601e-02 2.8111288946e+01 +6 1 -3.4688163791959031E-01 2.8421666140e+00 2.8834652149e+00 2.8032859289e+01 +7 1 -3.0572472683900559E-01 6.5214500558e-02 -3.8745751143e-02 3.2113867333e+01 +8 2 3.2528985564654112E-01 2.8332198764e+00 2.7977822229e+00 3.2113907679e+01 +9 3 4.0611938023445521E-01 1.9864553928e-02 1.0486013922e-02 3.6088078099e+01 +10 1 -2.8630283769104226E-01 2.7981764575e+00 2.8796998036e+00 3.6124511960e+01 +11 1 -3.5957655071713124E-01 -8.4521774292e-03 -2.2604637714e-02 4.0153894391e+01 +12 2 3.7753609731287419E-01 2.8234702698e+00 2.8619477366e+00 4.0124676317e+01 +13 2 3.5591802844379500E-01 -1.3119630546e-02 5.6888413584e+00 2.0013899747e+01 +14 1 -4.0169249064342727E-01 2.8848335277e+00 8.5308909417e+00 1.9989943256e+01 +15 1 -3.4691547806469936E-01 1.8241298201e-02 5.6837552365e+00 2.4026099826e+01 +16 2 3.2914052387976833E-01 2.9361062157e+00 8.4795591997e+00 2.4082757439e+01 +17 2 3.2730311340688478E-01 1.6188356579e-02 5.6698041265e+00 2.8051270020e+01 +18 1 -3.5093513486162087E-01 2.8977599905e+00 8.5660735578e+00 2.8036115495e+01 +19 1 -3.4459782389606863E-01 9.8433937020e-04 5.6927154290e+00 3.2118501962e+01 +20 2 3.3395169100324523E-01 2.8073628502e+00 8.5498039808e+00 3.2128399704e+01 +21 2 3.2474904180868053E-01 -5.0996334501e-02 5.7492786883e+00 3.6121753734e+01 +22 1 -3.0989233562802238E-01 2.9059518581e+00 8.5723518134e+00 3.6118083754e+01 +23 1 -3.9852445333057718E-01 5.2199900983e-04 5.6455106974e+00 4.0180597258e+01 +24 2 3.9163043876072223E-01 2.8610732470e+00 8.5614353199e+00 4.0139419524e+01 +25 2 4.1777879320476413E-01 -3.9339238487e-02 1.1415957378e+01 1.9959977720e+01 +26 1 -4.0097762724649699E-01 2.9183726113e+00 1.4291678042e+01 1.9988445497e+01 +27 1 -3.4828423145469906E-01 -2.1271587207e-02 1.1421205582e+01 2.4027048544e+01 +28 2 3.2454737976948755E-01 2.9026486927e+00 1.4185336528e+01 2.4050086987e+01 +29 2 3.2875417706283000E-01 -5.1509735258e-02 1.1382810885e+01 2.8094293015e+01 +30 1 -3.4883507746559250E-01 2.9119668371e+00 1.4181088046e+01 2.8044752601e+01 +31 1 -3.4040606525743328E-01 1.0413278368e-02 1.1323763827e+01 3.2100372838e+01 +32 2 3.3235814987891393E-01 2.7888050607e+00 1.4200832470e+01 3.2081624640e+01 +33 2 3.2842388397732730E-01 -5.2366574815e-03 1.1380297134e+01 3.6148026784e+01 +34 1 -3.1247489207792084E-01 2.8964801357e+00 1.4225437477e+01 3.6102833042e+01 +35 1 -3.9718514714947045E-01 -4.8130810704e-02 1.1455866520e+01 4.0155035313e+01 +36 2 3.8725258795124762E-01 2.8743271236e+00 1.4294384262e+01 4.0132651036e+01 +37 2 3.7342003398233831E-01 5.7360837333e+00 -1.4033161883e-02 2.0040227467e+01 +38 1 -4.0112209845641089E-01 8.5193853072e+00 2.8764031199e+00 1.9994398985e+01 +39 1 -3.4610575012682820E-01 5.6375475999e+00 -4.0667772549e-02 2.4029267612e+01 +40 2 3.3444687859953010E-01 8.5444746323e+00 2.8328648158e+00 2.4073209126e+01 +41 2 3.2977286773217079E-01 5.6374929679e+00 8.9788629595e-03 2.8040190972e+01 +42 1 -3.4517785256341482E-01 8.5205746819e+00 2.8135749087e+00 2.8097702553e+01 +43 1 -3.4554638801648696E-01 5.7090540565e+00 1.6821528168e-02 3.2068389906e+01 +44 2 3.3382590130835504E-01 8.5099907612e+00 2.8387661466e+00 3.2089405586e+01 +45 2 3.2671030857881539E-01 5.7491607505e+00 2.6551802873e-02 3.6161801185e+01 +46 1 -3.1121445409967080E-01 8.5696933090e+00 2.8243981820e+00 3.6095548904e+01 +47 1 -3.9549490315911745E-01 5.6004605747e+00 -3.9012674939e-02 4.0102869653e+01 +48 2 3.9618401154005384E-01 8.5839177868e+00 2.8525893410e+00 4.0129186941e+01 +49 2 3.6065557836492707E-01 5.6735244868e+00 5.6849201959e+00 1.9979804725e+01 +50 1 -4.0283363399652794E-01 8.5832999976e+00 8.5656793232e+00 1.9987182839e+01 +51 1 -3.4540454100172940E-01 5.7075209596e+00 5.6897493150e+00 2.4036549652e+01 +52 2 3.2682977765946147E-01 8.6020291474e+00 8.5486919149e+00 2.3965788409e+01 +53 2 3.2614167936219646E-01 5.7493104546e+00 5.6905967816e+00 2.8035716479e+01 +54 1 -3.4704518542992951E-01 8.5305642648e+00 8.5336383576e+00 2.8041326565e+01 +55 1 -3.0651620021158088E-01 5.6467260935e+00 5.6755829275e+00 3.2090861072e+01 +56 2 3.3142205106456285E-01 8.5337005863e+00 8.5466174493e+00 3.2081751157e+01 +57 3 4.0981307620742680E-01 5.6610188849e+00 5.6993559450e+00 3.6064080941e+01 +58 1 -2.9091958147245911E-01 8.5010303798e+00 8.5362875267e+00 3.6131963187e+01 +59 1 -3.6216384625985165E-01 5.6984002350e+00 5.7462274801e+00 4.0178786901e+01 +60 2 3.7810321218398363E-01 8.5592887234e+00 8.5947597306e+00 4.0146193152e+01 +61 2 4.1791251306477228E-01 5.6032739042e+00 1.1399683984e+01 1.9913916443e+01 +62 1 -4.0228298247337763E-01 8.5029228270e+00 1.4343324046e+01 2.0023014406e+01 +63 1 -3.4712093400918431E-01 5.6720512753e+00 1.1358988262e+01 2.4060251956e+01 +64 2 3.3249607431034101E-01 8.5254411798e+00 1.4231011829e+01 2.4012346344e+01 +65 2 3.2413149036707861E-01 5.7426630600e+00 1.1378874680e+01 2.8023933603e+01 +66 1 -3.4992251769580884E-01 8.6362523685e+00 1.4255022857e+01 2.8036097202e+01 +67 1 -3.4540108561664140E-01 5.7117658322e+00 1.1454697101e+01 3.2073160784e+01 +68 2 3.3480445647613249E-01 8.5246584175e+00 1.4270581047e+01 3.2102696917e+01 +69 2 3.2813653471690885E-01 5.7186666391e+00 1.1422359335e+01 3.6101213660e+01 +70 1 -3.1044009306062004E-01 8.5627598477e+00 1.4273198941e+01 3.6166519038e+01 +71 1 -4.0152383538759395E-01 5.7264381750e+00 1.1398781375e+01 4.0260042284e+01 +72 2 3.8461825101443542E-01 8.5102664156e+00 1.4232221424e+01 4.0091178051e+01 +73 2 4.0434089461753853E-01 1.1401532344e+01 4.5076087540e-02 2.0029059110e+01 +74 1 -4.0269081201368068E-01 1.4239757122e+01 2.8608573080e+00 1.9951038844e+01 +75 1 -3.4644736886291427E-01 1.1393443466e+01 -4.2770168300e-04 2.4001081706e+01 +76 2 3.3391498829207378E-01 1.4231685554e+01 2.8864018680e+00 2.4021645383e+01 +77 2 3.2637464521159698E-01 1.1402686003e+01 3.9371628390e-02 2.8113584925e+01 +78 1 -3.4526722283733730E-01 1.4244927525e+01 2.8375641675e+00 2.8036863637e+01 +79 1 -3.4317538266324116E-01 1.1395989211e+01 4.7920427509e-03 3.2086785538e+01 +80 2 3.3859570914612275E-01 1.4238799238e+01 2.8820363931e+00 3.2090336900e+01 +81 2 3.2717406973233076E-01 1.1420507253e+01 1.8697459157e-02 3.6120652572e+01 +82 1 -3.1199799110455384E-01 1.4268517750e+01 2.8561106375e+00 3.6168027133e+01 +83 1 -3.9787972466062677E-01 1.1414591957e+01 -8.2592458544e-02 4.0173253651e+01 +84 2 3.8944129327761023E-01 1.4256298422e+01 2.8717039194e+00 4.0140854601e+01 +85 2 4.0293056065045130E-01 1.1393721861e+01 5.7236951244e+00 2.0010035088e+01 +86 1 -4.0308428555845843E-01 1.4257639788e+01 8.4981605285e+00 1.9925047364e+01 +87 1 -3.4610510814460854E-01 1.1373306754e+01 5.7232945403e+00 2.3983895820e+01 +88 2 3.3563369794527187E-01 1.4251016393e+01 8.5961130012e+00 2.4011062539e+01 +89 2 3.3577567445494227E-01 1.1392303111e+01 5.6922237034e+00 2.8086502355e+01 +90 1 -3.4632024265923089E-01 1.4307995467e+01 8.5052796177e+00 2.8127594522e+01 +91 1 -3.4272129620502212E-01 1.1467787838e+01 5.7303018143e+00 3.2140124452e+01 +92 2 3.2658585338481128E-01 1.4223684114e+01 8.5394621152e+00 3.2083417385e+01 +93 2 3.2446795575973625E-01 1.1398360231e+01 5.6984501048e+00 3.6109137659e+01 +94 1 -3.1027087421689914E-01 1.4243599161e+01 8.4926708934e+00 3.6111924268e+01 +95 1 -4.0224397193198974E-01 1.1387116342e+01 5.7224672938e+00 4.0150551843e+01 +96 2 3.9141809039880648E-01 1.4251826367e+01 8.5541300360e+00 4.0169736719e+01 +97 2 4.1163259599154606E-01 1.1397087406e+01 1.1432029951e+01 1.9991521329e+01 +98 1 -3.9861261294319328E-01 1.4222100486e+01 1.4237423386e+01 1.9890837446e+01 +99 1 -3.4426097778309650E-01 1.1397172085e+01 1.1362254484e+01 2.4106729256e+01 +100 2 3.3507591789797203E-01 1.4223050564e+01 1.4272733426e+01 2.4026767277e+01 +101 2 3.2599946771409777E-01 1.1412415162e+01 1.1398466358e+01 2.8036581274e+01 +102 1 -3.4707768329649691E-01 1.4265352610e+01 1.4216093689e+01 2.8052093903e+01 +103 1 -3.0688777105113402E-01 1.1401696599e+01 1.1369599225e+01 3.2083243398e+01 +104 2 3.3018690623164043E-01 1.4233083328e+01 1.4215807831e+01 3.2083725032e+01 +105 3 4.0123726733194143E-01 1.1446195847e+01 1.1455486685e+01 3.6062830566e+01 +106 1 -2.8677889278053709E-01 1.4275939497e+01 1.4231407235e+01 3.6076973257e+01 +107 1 -3.5646759316313670E-01 1.1412436308e+01 1.1399368513e+01 4.0122450030e+01 +108 2 3.7555739662669552E-01 1.4206953179e+01 1.4201432515e+01 4.0151366429e+01 +109 4 3.6996649330713637E-02 2.7674441650e+00 3.2676547854e+00 1.5266538963e+01 +110 4 -1.4394128296917899E-01 2.7884963173e+00 3.1844017731e+00 1.0716139442e+01 diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/md.lmp b/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/md.lmp index a0ee54eb0b..6b48ad0b4e 100644 --- a/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/md.lmp +++ b/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/md.lmp @@ -12,7 +12,8 @@ variable cfgFile string "input.data" variable numSteps equal 0 variable dt equal 0.0005 # NN -variable nnpCutoff equal 8.01 +#variable nnpCutoff equal 8.01 +variable nnpCutoff equal 8.00000001 variable nnpDir string "nnp-data" # Masses variable mass_O equal 15.9994 @@ -43,7 +44,7 @@ neighbor 0.0 bin ############################################################################### pair_style nnp dir ${nnpDir} showew yes showewsum 10 resetew no maxew 1000000 cflength 1.0 cfenergy 1.0 emap "1:O,2:Mg,3:Al,4:Au" pair_coeff * * ${nnpCutoff} -fix 1 all nnp 1 1.0e-4 1.0e-4 1.0e-2 50 nnp +fix 1 all nnp 1 1.0e-7 1.0e-1 1.0e-1 100 nnp ############################################################################### # INTEGRATOR diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-predict.log b/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-predict.log deleted file mode 100644 index 290740ccdd..0000000000 --- a/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-predict.log +++ /dev/null @@ -1,42 +0,0 @@ - -******************************************************************************* - -WELCOME TO n²p², A SOFTWARE PACKAGE FOR NEURAL NETWORK POTENTIALS! ------------------------------------------------------------------- - -n²p² version : v2.1.1-60-g4879eaf ------------------------------------------------------------- -Git branch : 4G-HDNNP-prediction -Git revision : 4879eaf6b871d899aeddd6392607574370819da2 -Compile date/time : May 9 2021 19:04:23 ------------------------------------------------------------- - -Please cite the following papers when publishing results obtained with n²p²: -------------------------------------------------------------------------------- - * General citation for n²p² and the LAMMPS interface: - - Singraber, A.; Behler, J.; Dellago, C. - Library-Based LAMMPS Implementation of High-Dimensional - Neural Network Potentials. - J. Chem. Theory Comput. 2019 15 (3), 1827–1840. - https://doi.org/10.1021/acs.jctc.8b00770 -------------------------------------------------------------------------------- - * Additionally, if you use the NNP training features of n²p²: - - Singraber, A.; Morawietz, T.; Behler, J.; Dellago, C. - Parallel Multistream Training of High-Dimensional Neural - Network Potentials. - J. Chem. Theory Comput. 2019, 15 (5), 3075–3092. - https://doi.org/10.1021/acs.jctc.8b01092 -------------------------------------------------------------------------------- - * Additionally, if polynomial symmetry functions are used: - - Bircher, M. P.; Singraber, A.; Dellago, C. - Improved Description of Atomic Environments Using Low-Cost - Polynomial Functions with Compact Support. - arXiv:2010.14414 [cond-mat, physics:physics] 2020. - https://arxiv.org/abs/2010.14414 -******************************************************************************* - -*** SETUP: SETTINGS FILE ****************************************************** - diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/energy.out b/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/energy.out index cb3e458040..7df4c0a071 100644 --- a/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/energy.out +++ b/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/energy.out @@ -13,4 +13,4 @@ # 1 2 3 4 5 6 # conf natoms Eref Ennp Ediff E_offset ######################################################################################################################### - 1 110 -5.4395981011999989E+04 -5.4395981231878977E+04 1.9988998908295551E-06 -5.4395942237152238E+04 + 1 110 -5.4395981011999997E+04 -5.4395700637001893E+04 -2.5488636191188232E-03 -5.4395942237152238E+04 diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/nnatoms.out b/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/nnatoms.out index 2cf0a9d9e4..92229c973f 100644 --- a/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/nnatoms.out +++ b/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/nnatoms.out @@ -14,113 +14,113 @@ # 1 2 3 4 5 6 7 # conf index Z Qref Qnnp Eref_atom Ennp_atom ############################################################################################################################# - 1 1 12 3.8788494400000001E-01 3.8754642084255575E-01 0.0000000000000000E+00 5.1115854161452520E-05 - 1 2 8 -3.5909487600000001E-01 -3.4528810200548204E-01 0.0000000000000000E+00 1.1892488764568943E-02 - 1 3 8 -3.4594157599999997E-01 -3.4860533563947832E-01 0.0000000000000000E+00 -1.9116833190841259E-02 - 1 4 12 3.2864151400000002E-01 3.2634463055506957E-01 0.0000000000000000E+00 1.3055594853136187E-03 - 1 5 12 3.4539947399999998E-01 3.3576105473125495E-01 0.0000000000000000E+00 -7.5531779658277254E-03 - 1 6 8 -3.4176807599999998E-01 -3.4753171949426154E-01 0.0000000000000000E+00 -1.2114523424807927E-02 - 1 7 8 -3.0785905600000002E-01 -3.0657037775413065E-01 0.0000000000000000E+00 -4.9716845284953626E-03 - 1 8 12 3.3011505400000002E-01 3.2774522450614285E-01 0.0000000000000000E+00 -6.3241464173942850E-04 - 1 9 13 3.9917245400000001E-01 4.0857576607023249E-01 0.0000000000000000E+00 6.1861925499948553E-03 - 1 10 8 -2.8949547599999997E-01 -2.8627853495590944E-01 0.0000000000000000E+00 -4.1668017716254946E-02 - 1 11 8 -3.6598870600000000E-01 -3.6097782603223655E-01 0.0000000000000000E+00 1.7347633306459553E-02 - 1 12 12 3.7450518399999999E-01 3.7857852312990498E-01 0.0000000000000000E+00 -4.8803040191242476E-03 - 1 13 12 3.5809711399999999E-01 3.5891096237146025E-01 0.0000000000000000E+00 2.0700345287073488E-03 - 1 14 8 -3.9844002600000000E-01 -4.0137374055117492E-01 0.0000000000000000E+00 1.6642141654855530E-02 - 1 15 8 -3.4215310599999998E-01 -3.4467467099447713E-01 0.0000000000000000E+00 -7.6643445122059894E-03 - 1 16 12 3.2952672399999999E-01 3.3189632409581771E-01 0.0000000000000000E+00 -2.7570449327085841E-03 - 1 17 12 3.3684778399999998E-01 3.3021747203789542E-01 0.0000000000000000E+00 -3.0838893752683678E-03 - 1 18 8 -3.4409367600000001E-01 -3.4939141249589095E-01 0.0000000000000000E+00 -1.7605241219557782E-02 - 1 19 8 -3.4614451600000001E-01 -3.4292265457333765E-01 0.0000000000000000E+00 -8.7458819346552807E-03 - 1 20 12 3.3498536400000001E-01 3.3581725601177626E-01 0.0000000000000000E+00 -4.5053068456013187E-05 - 1 21 12 3.1982162400000003E-01 3.2644652711420297E-01 0.0000000000000000E+00 -1.5166623566162281E-03 - 1 22 8 -3.1404623599999998E-01 -3.0978566214403114E-01 0.0000000000000000E+00 -9.3001675344385193E-03 - 1 23 8 -4.0522186599999999E-01 -4.0090241352474548E-01 0.0000000000000000E+00 2.3181370650531719E-02 - 1 24 12 3.8989854400000001E-01 3.9212503290115058E-01 0.0000000000000000E+00 -2.4358688888902746E-03 - 1 25 12 4.3559881400000000E-01 4.2062100968163879E-01 0.0000000000000000E+00 -1.1308275319811077E-03 - 1 26 8 -3.9816017599999998E-01 -4.0057344880837226E-01 0.0000000000000000E+00 2.0090554566849161E-02 - 1 27 8 -3.4569412599999999E-01 -3.4726018624742483E-01 0.0000000000000000E+00 -1.5787294431251819E-02 - 1 28 12 3.2444578400000001E-01 3.2674940487104104E-01 0.0000000000000000E+00 1.4570352533646008E-03 - 1 29 12 3.3699468399999999E-01 3.3096364657072830E-01 0.0000000000000000E+00 -3.5518720414991350E-03 - 1 30 8 -3.4257456600000002E-01 -3.4848275612736079E-01 0.0000000000000000E+00 -1.2979944104681396E-02 - 1 31 8 -3.4337754599999998E-01 -3.4105830417802269E-01 0.0000000000000000E+00 -1.1402785772362256E-03 - 1 32 12 3.3130130400000002E-01 3.3430692493787206E-01 0.0000000000000000E+00 6.6215404040834668E-04 - 1 33 12 3.2297365400000000E-01 3.2922700317910530E-01 0.0000000000000000E+00 -5.7702087187780100E-03 - 1 34 8 -3.1847690600000000E-01 -3.1341673278344012E-01 0.0000000000000000E+00 -1.4640033574508576E-02 - 1 35 8 -4.0505696600000002E-01 -4.0093712223464140E-01 0.0000000000000000E+00 2.5232319741152448E-02 - 1 36 12 3.8473278399999999E-01 3.8773449402940785E-01 0.0000000000000000E+00 1.7613929877385685E-04 - 1 37 12 3.7834282400000002E-01 3.7724979717101198E-01 0.0000000000000000E+00 5.1153797868182718E-03 - 1 38 8 -3.9950044600000001E-01 -4.0225760744509642E-01 0.0000000000000000E+00 1.3390464317217465E-02 - 1 39 8 -3.4229819600000000E-01 -3.4507558961693352E-01 0.0000000000000000E+00 -9.2199644304167827E-03 - 1 40 12 3.3553648400000002E-01 3.3725208481809771E-01 0.0000000000000000E+00 -8.2263309487794929E-03 - 1 41 12 3.3864572399999998E-01 3.3262221770758177E-01 0.0000000000000000E+00 -4.7161519041033755E-03 - 1 42 8 -3.3886362599999997E-01 -3.4454695276886704E-01 0.0000000000000000E+00 -3.3967761149092945E-03 - 1 43 8 -3.4666686600000002E-01 -3.4389776592485360E-01 0.0000000000000000E+00 -8.2002326146221605E-03 - 1 44 12 3.3338522399999998E-01 3.3579807786369698E-01 0.0000000000000000E+00 -1.5041037205538194E-03 - 1 45 12 3.2062906400000002E-01 3.2749624777902880E-01 0.0000000000000000E+00 -4.7938995900729982E-03 - 1 46 8 -3.1752737599999997E-01 -3.1231321488867092E-01 0.0000000000000000E+00 -2.5818166651973562E-03 - 1 47 8 -4.0424763600000002E-01 -3.9922884245278917E-01 0.0000000000000000E+00 2.8190073760761547E-02 - 1 48 12 3.9453091400000001E-01 3.9667357233904377E-01 0.0000000000000000E+00 -5.4331273197511815E-03 - 1 49 12 3.6383293400000000E-01 3.6363757887628384E-01 0.0000000000000000E+00 1.1800189590842180E-03 - 1 50 8 -3.9964279600000002E-01 -4.0278078708714216E-01 0.0000000000000000E+00 1.8624324010812682E-02 - 1 51 8 -3.4040861600000000E-01 -3.4318637932947843E-01 0.0000000000000000E+00 -6.3216842517317684E-03 - 1 52 12 3.2910246399999998E-01 3.2957602738995667E-01 0.0000000000000000E+00 -1.5395630167210576E-03 - 1 53 12 3.3820629400000002E-01 3.2897274729565218E-01 0.0000000000000000E+00 -2.3291256540186357E-03 - 1 54 8 -3.4017292599999999E-01 -3.4644554279356898E-01 0.0000000000000000E+00 -9.2433520609606357E-03 - 1 55 8 -3.0795973599999998E-01 -3.0736967914486685E-01 0.0000000000000000E+00 -1.3598684303526731E-02 - 1 56 12 3.3673371400000002E-01 3.3385085786404872E-01 0.0000000000000000E+00 -7.7902076776178173E-03 - 1 57 13 3.9695487400000001E-01 4.0540106041471374E-01 0.0000000000000000E+00 6.4255227631096340E-03 - 1 58 8 -2.9557145600000001E-01 -2.9095755554421537E-01 0.0000000000000000E+00 -3.9485541211420200E-02 - 1 59 8 -3.6865153600000000E-01 -3.6351486693026397E-01 0.0000000000000000E+00 2.1300714384682368E-02 - 1 60 12 3.7318686400000001E-01 3.7979608113258995E-01 0.0000000000000000E+00 -3.5314414115739795E-03 - 1 61 12 4.3835344399999998E-01 4.2145070111420174E-01 0.0000000000000000E+00 -3.7721790357277130E-04 - 1 62 8 -3.9907663599999998E-01 -4.0199218588899721E-01 0.0000000000000000E+00 1.8004282107472208E-02 - 1 63 8 -3.4351320600000002E-01 -3.4498519866162791E-01 0.0000000000000000E+00 -8.3476779628871012E-03 - 1 64 12 3.3264691400000002E-01 3.3460363428540141E-01 0.0000000000000000E+00 -6.1590954604524850E-03 - 1 65 12 3.3174515399999999E-01 3.2635232160568556E-01 0.0000000000000000E+00 3.8365208004248474E-04 - 1 66 8 -3.4397266599999998E-01 -3.4955308075854424E-01 0.0000000000000000E+00 -1.7348480481938766E-02 - 1 67 8 -3.4651384600000001E-01 -3.4484725839467495E-01 0.0000000000000000E+00 -6.4252538274781890E-03 - 1 68 12 3.3500711399999999E-01 3.3739998692985307E-01 0.0000000000000000E+00 -3.2766491415826965E-03 - 1 69 12 3.2162119400000000E-01 3.2894445566074909E-01 0.0000000000000000E+00 -3.2175840400492251E-03 - 1 70 8 -3.1534753599999998E-01 -3.1041384352124474E-01 0.0000000000000000E+00 -6.3595794970196240E-03 - 1 71 8 -4.0657984600000002E-01 -4.0400692096369722E-01 0.0000000000000000E+00 1.8226896696456107E-02 - 1 72 12 3.8243331400000002E-01 3.8575696791216796E-01 0.0000000000000000E+00 1.0657198715985205E-03 - 1 73 12 4.2144506399999998E-01 4.0720155642693928E-01 0.0000000000000000E+00 3.1945236268534748E-03 - 1 74 8 -3.9885712600000001E-01 -4.0101664699159995E-01 0.0000000000000000E+00 1.7253082022015170E-02 - 1 75 8 -3.4229476599999997E-01 -3.4416527524751805E-01 0.0000000000000000E+00 -7.7065182221871809E-03 - 1 76 12 3.3282959400000001E-01 3.3675706927185722E-01 0.0000000000000000E+00 -8.0299522020962442E-03 - 1 77 12 3.3652098400000002E-01 3.2933448052270353E-01 0.0000000000000000E+00 -2.7035329558265601E-03 - 1 78 8 -3.3851908600000002E-01 -3.4477718787002931E-01 0.0000000000000000E+00 -2.8328151506841204E-03 - 1 79 8 -3.4427758600000002E-01 -3.4148980189095418E-01 0.0000000000000000E+00 -4.1717432158267231E-03 - 1 80 12 3.3852211399999999E-01 3.4052416311836115E-01 0.0000000000000000E+00 -5.6379406757645703E-03 - 1 81 12 3.2123483400000002E-01 3.2797900247409201E-01 0.0000000000000000E+00 -4.0939738356356465E-03 - 1 82 8 -3.1630029599999998E-01 -3.1202496436251664E-01 0.0000000000000000E+00 -1.1184727022314211E-02 - 1 83 8 -4.0620398600000002E-01 -4.0170488089225698E-01 0.0000000000000000E+00 2.1176321009543392E-02 - 1 84 12 3.8601067400000000E-01 3.8990455382858352E-01 0.0000000000000000E+00 -4.8153307590016736E-04 - 1 85 12 4.2033274399999998E-01 4.0564920068293359E-01 0.0000000000000000E+00 4.1660820696995584E-03 - 1 86 8 -3.9897923600000001E-01 -4.0173957047619785E-01 0.0000000000000000E+00 1.7176824696093801E-02 - 1 87 8 -3.4182347600000001E-01 -3.4397137393582938E-01 0.0000000000000000E+00 -8.1774453764043575E-03 - 1 88 12 3.3498552399999998E-01 3.3775256850100221E-01 0.0000000000000000E+00 -8.5189267845500634E-03 - 1 89 12 3.4501975400000001E-01 3.3810574325214554E-01 0.0000000000000000E+00 -9.9564075034711472E-03 - 1 90 8 -3.4156871599999999E-01 -3.4697412753112439E-01 0.0000000000000000E+00 -1.0060802773599414E-02 - 1 91 8 -3.4440377599999999E-01 -3.4228989952155159E-01 0.0000000000000000E+00 -1.9265800633368746E-03 - 1 92 12 3.2495508400000001E-01 3.2851914875014759E-01 0.0000000000000000E+00 5.9438392521093900E-03 - 1 93 12 3.1960005400000002E-01 3.2523487558714897E-01 0.0000000000000000E+00 -2.1274333726929735E-03 - 1 94 8 -3.1767765599999997E-01 -3.1244716202525186E-01 0.0000000000000000E+00 -8.0790167750128261E-03 - 1 95 8 -4.0551030599999999E-01 -4.0328538212784037E-01 0.0000000000000000E+00 2.2624449025273080E-02 - 1 96 12 3.8899702400000002E-01 3.9189500354616447E-01 0.0000000000000000E+00 -3.9067411516356607E-03 - 1 97 12 4.3234339399999999E-01 4.1608112560240978E-01 0.0000000000000000E+00 -2.4812961805644098E-03 - 1 98 8 -3.9647633599999998E-01 -3.9854728530567651E-01 0.0000000000000000E+00 2.1774930833244610E-02 - 1 99 8 -3.4142175600000002E-01 -3.4290177227921986E-01 0.0000000000000000E+00 -1.5791315045864673E-03 - 1 100 12 3.3476471400000002E-01 3.3724477618608983E-01 0.0000000000000000E+00 -8.3773716558715582E-03 - 1 101 12 3.3912875399999998E-01 3.2881673324828015E-01 0.0000000000000000E+00 -2.1377691761720451E-03 - 1 102 8 -3.3926433600000000E-01 -3.4532102187013114E-01 0.0000000000000000E+00 -4.2176634361455745E-03 - 1 103 8 -3.0799256600000002E-01 -3.0674366857600288E-01 0.0000000000000000E+00 -1.3316968426632908E-02 - 1 104 12 3.3553753400000003E-01 3.3265118722471898E-01 0.0000000000000000E+00 -5.6923823339707826E-03 - 1 105 13 3.9603740399999998E-01 4.0352126777288466E-01 0.0000000000000000E+00 6.8495693380242056E-03 - 1 106 8 -2.8918410600000000E-01 -2.8569237148357496E-01 0.0000000000000000E+00 -3.7575741043816946E-02 - 1 107 8 -3.6358139600000000E-01 -3.5786084404932272E-01 0.0000000000000000E+00 2.0809583264619708E-02 - 1 108 12 3.7335335400000003E-01 3.7726573793025292E-01 0.0000000000000000E+00 -4.1658477631764425E-03 - 1 109 79 -1.8129486000000000E-02 -7.0893134355057121E-03 0.0000000000000000E+00 -1.3105121434321187E-02 - 1 110 79 -2.1088749600000001E-01 -2.1339346719167973E-01 0.0000000000000000E+00 1.0566607207420670E-02 + 1 1 12 3.8788494400000001E-01 3.8291924061925653E-01 0.0000000000000000E+00 -3.5306648729971357E-04 + 1 2 8 -3.5909487600000001E-01 -3.4428156299665341E-01 0.0000000000000000E+00 1.2011124569952153E-02 + 1 3 8 -3.4594157599999997E-01 -3.5086580292126851E-01 0.0000000000000000E+00 -1.9164370232355760E-02 + 1 4 12 3.2864151400000002E-01 3.2433687005490347E-01 0.0000000000000000E+00 1.5764732153250045E-03 + 1 5 12 3.4539947399999998E-01 3.3204727049820898E-01 0.0000000000000000E+00 -7.0574941340381878E-03 + 1 6 8 -3.4176807599999998E-01 -3.4688163791959031E-01 0.0000000000000000E+00 -1.2130721004984524E-02 + 1 7 8 -3.0785905600000002E-01 -3.0572472683900559E-01 0.0000000000000000E+00 -5.2043518566661506E-03 + 1 8 12 3.3011505400000002E-01 3.2528985564654112E-01 0.0000000000000000E+00 -3.1099378715128759E-04 + 1 9 13 3.9917245400000001E-01 4.0611938023445521E-01 0.0000000000000000E+00 6.2427077930241742E-03 + 1 10 8 -2.8949547599999997E-01 -2.8630283769104226E-01 0.0000000000000000E+00 -4.1663765274909420E-02 + 1 11 8 -3.6598870600000000E-01 -3.5957655071713124E-01 0.0000000000000000E+00 1.7333844390902714E-02 + 1 12 12 3.7450518399999999E-01 3.7753609731287419E-01 0.0000000000000000E+00 -4.7608150660540319E-03 + 1 13 12 3.5809711399999999E-01 3.5591802844379500E-01 0.0000000000000000E+00 1.8768673338991643E-03 + 1 14 8 -3.9844002600000000E-01 -4.0169249064342727E-01 0.0000000000000000E+00 1.6586029661319335E-02 + 1 15 8 -3.4215310599999998E-01 -3.4691547806469936E-01 0.0000000000000000E+00 -7.4908802219773862E-03 + 1 16 12 3.2952672399999999E-01 3.2914052387976833E-01 0.0000000000000000E+00 -2.4293460883379730E-03 + 1 17 12 3.3684778399999998E-01 3.2730311340688478E-01 0.0000000000000000E+00 -2.7159565415452152E-03 + 1 18 8 -3.4409367600000001E-01 -3.5093513486162087E-01 0.0000000000000000E+00 -1.7709489057617489E-02 + 1 19 8 -3.4614451600000001E-01 -3.4459782389606863E-01 0.0000000000000000E+00 -8.5934922995346275E-03 + 1 20 12 3.3498536400000001E-01 3.3395169100324523E-01 0.0000000000000000E+00 2.3067844539601326E-04 + 1 21 12 3.1982162400000003E-01 3.2474904180868053E-01 0.0000000000000000E+00 -1.2615448958125074E-03 + 1 22 8 -3.1404623599999998E-01 -3.0989233562802238E-01 0.0000000000000000E+00 -9.2697208880838378E-03 + 1 23 8 -4.0522186599999999E-01 -3.9852445333057718E-01 0.0000000000000000E+00 2.3515380247387307E-02 + 1 24 12 3.8989854400000001E-01 3.9163043876072223E-01 0.0000000000000000E+00 -2.4241154275224819E-03 + 1 25 12 4.3559881400000000E-01 4.1777879320476413E-01 0.0000000000000000E+00 -1.5083617201388736E-03 + 1 26 8 -3.9816017599999998E-01 -4.0097762724649699E-01 0.0000000000000000E+00 2.0020917566614532E-02 + 1 27 8 -3.4569412599999999E-01 -3.4828423145469906E-01 0.0000000000000000E+00 -1.5744655008551794E-02 + 1 28 12 3.2444578400000001E-01 3.2454737976948755E-01 0.0000000000000000E+00 1.6651170481623619E-03 + 1 29 12 3.3699468399999999E-01 3.2875417706283000E-01 0.0000000000000000E+00 -3.2499004822435455E-03 + 1 30 8 -3.4257456600000002E-01 -3.4883507746559250E-01 0.0000000000000000E+00 -1.2979299988982618E-02 + 1 31 8 -3.4337754599999998E-01 -3.4040606525743328E-01 0.0000000000000000E+00 -1.2519496114410944E-03 + 1 32 12 3.3130130400000002E-01 3.3235814987891393E-01 0.0000000000000000E+00 9.6107561683300181E-04 + 1 33 12 3.2297365400000000E-01 3.2842388397732730E-01 0.0000000000000000E+00 -5.6536750896829750E-03 + 1 34 8 -3.1847690600000000E-01 -3.1247489207792084E-01 0.0000000000000000E+00 -1.4913144387836502E-02 + 1 35 8 -4.0505696600000002E-01 -3.9718514714947045E-01 0.0000000000000000E+00 2.5714411015726163E-02 + 1 36 12 3.8473278399999999E-01 3.8725258795124762E-01 0.0000000000000000E+00 1.8897361835349714E-04 + 1 37 12 3.7834282400000002E-01 3.7342003398233831E-01 0.0000000000000000E+00 4.7852101874933748E-03 + 1 38 8 -3.9950044600000001E-01 -4.0112209845641089E-01 0.0000000000000000E+00 1.3588221738423001E-02 + 1 39 8 -3.4229819600000000E-01 -3.4610575012682820E-01 0.0000000000000000E+00 -9.2188146071371657E-03 + 1 40 12 3.3553648400000002E-01 3.3444687859953010E-01 0.0000000000000000E+00 -7.8076140914882745E-03 + 1 41 12 3.3864572399999998E-01 3.2977286773217079E-01 0.0000000000000000E+00 -4.3471680620307280E-03 + 1 42 8 -3.3886362599999997E-01 -3.4517785256341482E-01 0.0000000000000000E+00 -3.3040512191749027E-03 + 1 43 8 -3.4666686600000002E-01 -3.4554638801648696E-01 0.0000000000000000E+00 -8.0211596776273708E-03 + 1 44 12 3.3338522399999998E-01 3.3382590130835504E-01 0.0000000000000000E+00 -1.1662032972664018E-03 + 1 45 12 3.2062906400000002E-01 3.2671030857881539E-01 0.0000000000000000E+00 -4.6766283051142624E-03 + 1 46 8 -3.1752737599999997E-01 -3.1121445409967080E-01 0.0000000000000000E+00 -2.8795238707049198E-03 + 1 47 8 -4.0424763600000002E-01 -3.9549490315911745E-01 0.0000000000000000E+00 2.8635270238185323E-02 + 1 48 12 3.9453091400000001E-01 3.9618401154005384E-01 0.0000000000000000E+00 -5.4283660994366382E-03 + 1 49 12 3.6383293400000000E-01 3.6065557836492707E-01 0.0000000000000000E+00 9.4997649318141232E-04 + 1 50 8 -3.9964279600000002E-01 -4.0283363399652794E-01 0.0000000000000000E+00 1.8615171991549634E-02 + 1 51 8 -3.4040861600000000E-01 -3.4540454100172940E-01 0.0000000000000000E+00 -6.2189378625835123E-03 + 1 52 12 3.2910246399999998E-01 3.2682977765946147E-01 0.0000000000000000E+00 -1.1355184221426944E-03 + 1 53 12 3.3820629400000002E-01 3.2614167936219646E-01 0.0000000000000000E+00 -1.8483125625634068E-03 + 1 54 8 -3.4017292599999999E-01 -3.4704518542992951E-01 0.0000000000000000E+00 -9.1991455938509881E-03 + 1 55 8 -3.0795973599999998E-01 -3.0651620021158088E-01 0.0000000000000000E+00 -1.3844885662055523E-02 + 1 56 12 3.3673371400000002E-01 3.3142205106456285E-01 0.0000000000000000E+00 -7.4648248425541151E-03 + 1 57 13 3.9695487400000001E-01 4.0981307620742680E-01 0.0000000000000000E+00 6.3273739933499343E-03 + 1 58 8 -2.9557145600000001E-01 -2.9091958147245911E-01 0.0000000000000000E+00 -3.9492484431230712E-02 + 1 59 8 -3.6865153600000000E-01 -3.6216384625985165E-01 0.0000000000000000E+00 2.1303997353301046E-02 + 1 60 12 3.7318686400000001E-01 3.7810321218398363E-01 0.0000000000000000E+00 -3.3757320465966374E-03 + 1 61 12 4.3835344399999998E-01 4.1791251306477228E-01 0.0000000000000000E+00 -8.5057538235293502E-04 + 1 62 8 -3.9907663599999998E-01 -4.0228298247337763E-01 0.0000000000000000E+00 1.7957224932490357E-02 + 1 63 8 -3.4351320600000002E-01 -3.4712093400918431E-01 0.0000000000000000E+00 -8.2800360257526406E-03 + 1 64 12 3.3264691400000002E-01 3.3249607431034101E-01 0.0000000000000000E+00 -5.8723590946241910E-03 + 1 65 12 3.3174515399999999E-01 3.2413149036707861E-01 0.0000000000000000E+00 6.7196974580121908E-04 + 1 66 8 -3.4397266599999998E-01 -3.4992251769580884E-01 0.0000000000000000E+00 -1.7363234756674700E-02 + 1 67 8 -3.4651384600000001E-01 -3.4540108561664140E-01 0.0000000000000000E+00 -6.3604201762970658E-03 + 1 68 12 3.3500711399999999E-01 3.3480445647613249E-01 0.0000000000000000E+00 -2.8879930537069817E-03 + 1 69 12 3.2162119400000000E-01 3.2813653471690885E-01 0.0000000000000000E+00 -3.1035899503603220E-03 + 1 70 8 -3.1534753599999998E-01 -3.1044009306062004E-01 0.0000000000000000E+00 -6.3519392713309308E-03 + 1 71 8 -4.0657984600000002E-01 -4.0152383538759395E-01 0.0000000000000000E+00 1.8620005644678167E-02 + 1 72 12 3.8243331400000002E-01 3.8461825101443542E-01 0.0000000000000000E+00 1.1034961599894148E-03 + 1 73 12 4.2144506399999998E-01 4.0434089461753853E-01 0.0000000000000000E+00 2.8694127536331281E-03 + 1 74 8 -3.9885712600000001E-01 -4.0269081201368068E-01 0.0000000000000000E+00 1.6968587155689524E-02 + 1 75 8 -3.4229476599999997E-01 -3.4644736886291427E-01 0.0000000000000000E+00 -7.4103492706393825E-03 + 1 76 12 3.3282959400000001E-01 3.3391498829207378E-01 0.0000000000000000E+00 -7.6684356695419110E-03 + 1 77 12 3.3652098400000002E-01 3.2637464521159698E-01 0.0000000000000000E+00 -2.2782242959479768E-03 + 1 78 8 -3.3851908600000002E-01 -3.4526722283733730E-01 0.0000000000000000E+00 -2.7515332944506310E-03 + 1 79 8 -3.4427758600000002E-01 -3.4317538266324116E-01 0.0000000000000000E+00 -3.8630421680991012E-03 + 1 80 12 3.3852211399999999E-01 3.3859570914612275E-01 0.0000000000000000E+00 -5.3099552878572449E-03 + 1 81 12 3.2123483400000002E-01 3.2717406973233076E-01 0.0000000000000000E+00 -3.9793061792875468E-03 + 1 82 8 -3.1630029599999998E-01 -3.1199799110455384E-01 0.0000000000000000E+00 -1.1192624552567060E-02 + 1 83 8 -4.0620398600000002E-01 -3.9787972466062677E-01 0.0000000000000000E+00 2.1714259506234651E-02 + 1 84 12 3.8601067400000000E-01 3.8944129327761023E-01 0.0000000000000000E+00 -4.7118783448088855E-04 + 1 85 12 4.2033274399999998E-01 4.0293056065045130E-01 0.0000000000000000E+00 3.8604027113572515E-03 + 1 86 8 -3.9897923600000001E-01 -4.0308428555845843E-01 0.0000000000000000E+00 1.6949462333068821E-02 + 1 87 8 -3.4182347600000001E-01 -3.4610510814460854E-01 0.0000000000000000E+00 -7.9571731595230177E-03 + 1 88 12 3.3498552399999998E-01 3.3563369794527187E-01 0.0000000000000000E+00 -8.2596643421520115E-03 + 1 89 12 3.4501975400000001E-01 3.3577567445494227E-01 0.0000000000000000E+00 -9.5947765157365847E-03 + 1 90 8 -3.4156871599999999E-01 -3.4632024265923089E-01 0.0000000000000000E+00 -1.0094524285611028E-02 + 1 91 8 -3.4440377599999999E-01 -3.4272129620502212E-01 0.0000000000000000E+00 -1.8511402493176510E-03 + 1 92 12 3.2495508400000001E-01 3.2658585338481128E-01 0.0000000000000000E+00 6.3240721475634632E-03 + 1 93 12 3.1960005400000002E-01 3.2446795575973625E-01 0.0000000000000000E+00 -2.0177504192520068E-03 + 1 94 8 -3.1767765599999997E-01 -3.1027087421689914E-01 0.0000000000000000E+00 -8.7150076986833580E-03 + 1 95 8 -4.0551030599999999E-01 -4.0224397193198974E-01 0.0000000000000000E+00 2.2780664151275942E-02 + 1 96 12 3.8899702400000002E-01 3.9141809039880648E-01 0.0000000000000000E+00 -3.9014330395953836E-03 + 1 97 12 4.3234339399999999E-01 4.1163259599154606E-01 0.0000000000000000E+00 -3.0417237892393870E-03 + 1 98 8 -3.9647633599999998E-01 -3.9861261294319328E-01 0.0000000000000000E+00 2.1764211494339769E-02 + 1 99 8 -3.4142175600000002E-01 -3.4426097778309650E-01 0.0000000000000000E+00 -1.3603858072088471E-03 + 1 100 12 3.3476471400000002E-01 3.3507591789797203E-01 0.0000000000000000E+00 -8.1010102592692715E-03 + 1 101 12 3.3912875399999998E-01 3.2599946771409777E-01 0.0000000000000000E+00 -1.7035496176978377E-03 + 1 102 8 -3.3926433600000000E-01 -3.4707768329649691E-01 0.0000000000000000E+00 -3.9991600201236266E-03 + 1 103 8 -3.0799256600000002E-01 -3.0688777105113402E-01 0.0000000000000000E+00 -1.3274925594007586E-02 + 1 104 12 3.3553753400000003E-01 3.3018690623164043E-01 0.0000000000000000E+00 -5.3423755365916269E-03 + 1 105 13 3.9603740399999998E-01 4.0123726733194143E-01 0.0000000000000000E+00 6.8986603190720544E-03 + 1 106 8 -2.8918410600000000E-01 -2.8677889278053709E-01 0.0000000000000000E+00 -3.7392069057785610E-02 + 1 107 8 -3.6358139600000000E-01 -3.5646759316313670E-01 0.0000000000000000E+00 2.0779141742593210E-02 + 1 108 12 3.7335335400000003E-01 3.7555739662669552E-01 0.0000000000000000E+00 -3.9823156164951797E-03 + 1 109 79 -1.8129486000000000E-02 3.6996649330713637E-02 0.0000000000000000E+00 -1.5183474009272807E-02 + 1 110 79 -2.1088749600000001E-01 -1.4394128296917899E-01 0.0000000000000000E+00 1.0136198679190911E-03 diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/nnforces.out b/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/nnforces.out index 03aa881317..11bd8ccfcb 100644 --- a/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/nnforces.out +++ b/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/nnforces.out @@ -15,113 +15,113 @@ # 1 2 3 4 5 6 7 8 # conf index fxRef fyRef fzRef fx fy fz ########################################################################################################################################################################### - 1 1 4.0412140453000003E-03 7.0265869262999998E-03 -8.4677419696000001E-03 6.3942313339620327E-03 7.3206074844131882E-03 -6.0565176078328136E-03 - 1 2 -3.5357067955000001E-03 -4.5792491166000001E-03 9.7973038609999990E-04 -3.2306193528618293E-03 -6.9276422476217013E-03 -8.2060397144895214E-04 - 1 3 -9.9524052387999998E-03 8.2613919708999996E-04 9.0438549576999996E-03 -1.0176680709961803E-02 1.2878786082081777E-03 1.0557393925095958E-02 - 1 4 -4.1635240287999998E-03 -8.3031064753000001E-03 -7.5802494690000001E-03 -4.8158538034540517E-03 -1.0981459910903400E-02 -8.3390845236406014E-03 - 1 5 8.7251795163000006E-03 -6.4186986345000005E-05 -2.4363991341999999E-02 8.6209668605630695E-03 -2.2053307298718980E-04 -2.5840364844514116E-02 - 1 6 -4.0428635155999998E-04 -4.3146904728000000E-03 1.5444027343999999E-02 -5.1638783769050907E-04 -4.7995266676887291E-03 1.6245842665764884E-02 - 1 7 -8.7729091933999997E-03 1.9519751481999999E-03 1.9968874099000000E-02 -9.0057731489624430E-03 6.5132828095130612E-04 2.2075128688563626E-02 - 1 8 2.2963600667999999E-03 5.3318657122000002E-03 -1.5343107719000000E-02 2.3157150555108497E-03 5.4175213160863383E-03 -1.6009529101015569E-02 - 1 9 6.7803750165999999E-05 -7.0094514898000001E-04 1.5053560097000001E-02 -1.2894929079331687E-03 -2.0281815521606874E-04 1.3582478438459895E-02 - 1 10 3.6273019713999998E-03 -2.8183589324999999E-03 -7.9325270091000002E-03 3.3744150620910397E-03 -4.5940566421876546E-03 -6.4819867630420570E-03 - 1 11 -5.8418150327999995E-04 2.0246535621000002E-03 -2.5173725173999999E-02 -3.1668661522976454E-04 2.1443179405676786E-03 -2.4738525509958781E-02 - 1 12 1.3973418832000000E-03 7.8928841828999996E-05 1.5591933808999999E-02 1.3963236327604722E-03 -1.5462310454544121E-04 1.4654885156799259E-02 - 1 13 1.0417032764999999E-03 1.3876195467000000E-03 -1.2083096942000000E-02 4.3061031345619757E-06 1.8026453060241716E-03 -9.7599062538725103E-03 - 1 14 -3.7448860437999999E-03 5.0357737827999996E-03 5.7879501668000001E-03 -4.3312813035470835E-03 6.8967777611760490E-03 5.5793281315853448E-03 - 1 15 -2.8868044843999999E-03 2.3195077530000002E-03 1.1176398238999999E-02 -3.2095446521978616E-03 1.9228614235522327E-03 1.2272990859988375E-02 - 1 16 -7.9282995214999992E-03 7.7984136030000003E-03 -1.5464891041000000E-02 -9.0181673196953627E-03 8.3100623166869735E-03 -1.5393530826063146E-02 - 1 17 2.2916383143999999E-03 4.1861975500000004E-03 -8.6622492722000007E-03 3.0542744473375798E-03 2.6195523397348243E-03 -8.0873398625815694E-03 - 1 18 -3.3334995364000001E-03 -5.1017646428999997E-03 1.4470957486000000E-02 -3.0942090285027467E-03 -4.8204913098725596E-03 1.4948538524315318E-02 - 1 19 9.1005095974999999E-04 -4.0730943898999996E-03 4.9154030300000004E-03 6.1810270977855346E-04 -3.7971103074195631E-03 6.5134601449803285E-03 - 1 20 1.6059193804000001E-03 2.0542016438000001E-03 -1.6551022033000001E-02 1.7759790865310527E-03 1.7505392858426286E-04 -1.9203660772195152E-02 - 1 21 2.0618641543999998E-03 -3.0958082827999998E-03 5.5585234541999998E-03 2.7172177615027910E-03 -3.4661479873400233E-03 3.9373661164827552E-03 - 1 22 6.9455266915000001E-03 -1.4599515105000000E-02 -4.8605312468000001E-03 6.9233910316604174E-03 -1.3673267062983474E-02 -5.6887572122473716E-03 - 1 23 7.6228232308000001E-04 7.0096828995000002E-03 -8.2712198058999993E-03 2.0656998950018007E-04 6.8489885948872743E-03 -6.7425466236517287E-03 - 1 24 -1.8149964341000000E-03 3.0632250705000001E-03 1.2872167566000001E-02 -1.2920597065602430E-03 3.8468335328169009E-03 1.1846381822452973E-02 - 1 25 5.0407268883000001E-03 -4.9856774588999996E-03 7.3154652172000001E-04 4.5704712373543632E-03 -5.0628800053040728E-03 4.4471052579860950E-03 - 1 26 -9.0864151516000004E-03 -6.5665931399000003E-03 2.3483399976000001E-03 -9.8026687041476990E-03 -6.5050947134458427E-03 -9.0030439961554898E-04 - 1 27 -1.6480077968999999E-03 -2.5662981317000001E-03 8.0363346320000001E-03 -8.7256375187318689E-04 -3.8319962497172081E-03 8.2521553077367724E-03 - 1 28 -6.8689188539000001E-03 3.2051673130000001E-03 -1.0907852568000000E-02 -7.3146950123129540E-03 4.6584440110477862E-03 -1.1461117363893217E-02 - 1 29 1.0337570946000000E-02 -2.4454976218000000E-03 -1.5847585774999999E-02 9.8271971714422781E-03 -1.7780978589010885E-03 -1.6271453830828092E-02 - 1 30 -8.2941301304000001E-03 6.6795718730000000E-03 1.4777589093999999E-02 -8.3308583072271292E-03 6.9435549655595891E-03 1.4370508236091187E-02 - 1 31 -4.7694216653000002E-03 8.0178829510999996E-03 7.6432220993000004E-03 -3.5926352695328637E-03 8.6702476073443353E-03 9.7450781474684497E-03 - 1 32 1.3617006169999999E-02 -3.0759183426999999E-03 -9.3055525579000004E-03 1.3849396325822586E-02 -8.8800034756595801E-04 -1.1207903024503663E-02 - 1 33 4.1066729168000001E-03 2.2768915629000001E-05 3.9804170446999998E-03 4.7375804458300481E-03 5.1649939896621544E-04 2.7084262174023087E-03 - 1 34 -1.5460639298000000E-02 1.3193699226000000E-02 -5.8103963873000000E-03 -1.6000600728052532E-02 1.3067349318407835E-02 -5.7038327650617152E-03 - 1 35 3.7970831682999999E-03 -6.3408931789000001E-03 -7.8798399309000008E-03 4.2595253420321172E-03 -5.5329007880406643E-03 -6.0519509229830558E-03 - 1 36 -2.4948861758000000E-03 -7.5442135624000000E-03 1.0956968603000000E-02 -2.6084045359307789E-03 -7.3794837842423577E-03 9.7461179609197417E-03 - 1 37 -3.1145522209000001E-03 4.7039978879999996E-03 -9.5377403838999997E-03 -4.9288972164472419E-03 4.8916238063115951E-03 -7.6622962960155817E-03 - 1 38 4.0226856181999997E-03 -1.0833243234000000E-03 7.0920793159000000E-03 2.7824475314454579E-03 -2.7842140498153246E-04 5.8569318584886735E-03 - 1 39 8.2987266746000002E-03 5.1601950376999996E-03 1.3653884030999999E-02 8.9862208164343885E-03 5.4236504228766785E-03 1.5334072321950533E-02 - 1 40 -1.1939707021000000E-03 3.5132870513999997E-04 -1.7099589602000000E-02 -2.7356006005930704E-03 4.1767428694590019E-04 -1.7200595555746663E-02 - 1 41 3.1101976031999998E-03 -4.7262982395000000E-03 -8.3170798198000002E-03 2.7582092338177492E-03 -4.2746351626013132E-03 -8.6956020907604618E-03 - 1 42 3.7845103628000002E-03 5.8571539813999998E-03 6.9679588563000003E-03 4.1924977330919750E-03 5.8197652898045902E-03 6.8762769104935640E-03 - 1 43 -3.1239594303999999E-03 4.1799787804000000E-04 9.7581195600000004E-03 -2.2411775491088773E-03 -6.9244011007197986E-04 1.1403655003559809E-02 - 1 44 4.5954450281999997E-03 -3.2823725103000002E-03 -7.8829159998000005E-03 3.7783797470744042E-03 -2.2954590000296032E-03 -9.7604783931719962E-03 - 1 45 -4.1993310164999999E-03 -4.5241656508000000E-03 -9.8132859280999993E-04 -4.8939713726353831E-03 -3.1543763840786378E-03 -1.3121658463306270E-03 - 1 46 -1.1989515676000000E-02 1.2992190124000000E-02 -4.1340044841999997E-03 -1.1928203105001750E-02 1.2608751454290489E-02 -4.1668901815038557E-03 - 1 47 9.1904512527000003E-03 8.0531063373999994E-03 -4.3266832980000001E-03 9.6810687603713641E-03 7.6664731835917954E-03 -5.1152191005215822E-03 - 1 48 -8.9551899583000005E-04 -1.2966259170000001E-03 1.1905612996999999E-02 -2.4646733810450151E-03 -1.4274662615619913E-03 9.1729645453983398E-03 - 1 49 4.5971562539999997E-03 2.1902624151000001E-03 -9.8381440608000005E-03 6.3498886488569392E-03 2.3305644162682549E-03 -7.8907351525532993E-03 - 1 50 -1.8118615688000001E-03 4.3394088545999996E-03 1.8180132199000000E-03 -2.7807620501785362E-03 5.3751203874875452E-03 2.0043017112146913E-04 - 1 51 3.2875388793999999E-03 -1.8092081345000000E-03 1.0919704275999999E-02 3.2478530475370023E-03 -1.3791529622587874E-03 1.0608084715888666E-02 - 1 52 -6.5282823296999998E-03 -1.9398922850000000E-05 -7.6593529797000003E-03 -6.6633741398287091E-03 9.8220245243043963E-06 -6.5329372132655727E-03 - 1 53 -6.9332970704999997E-03 2.1950535252999999E-03 -1.1109486024000000E-02 -6.8605110923418873E-03 2.0969492354322521E-03 -1.1532494043857823E-02 - 1 54 6.2200847315000002E-03 -2.1695478470999999E-03 1.4204631174000001E-02 6.1463357570624294E-03 -2.0502323418726902E-03 1.5424933506413961E-02 - 1 55 5.3782896637000000E-03 2.2777776459000001E-03 2.4895982322999999E-02 5.5024976205931110E-03 2.0142868541980514E-03 2.5961402001303688E-02 - 1 56 -9.4849000381000003E-04 1.9614202195000000E-03 -1.0185315242000000E-02 -1.0764181013486059E-03 2.0115639040056070E-03 -1.0999263880240502E-02 - 1 57 2.0843440952999998E-03 5.4869365378000003E-03 1.3686507699000001E-02 2.8009902465723365E-03 5.0641288248106835E-03 1.2979912155550204E-02 - 1 58 3.0568550054999998E-04 -1.8106929285000000E-03 -1.0374877539000000E-02 6.3395489941314167E-04 -1.5485629355556040E-03 -1.1003840484156931E-02 - 1 59 -1.4045906970000001E-04 -5.9452336267000003E-03 -2.4798495008999999E-02 1.0326089098470513E-04 -6.9696780890530566E-03 -2.3736508681792376E-02 - 1 60 -1.1433119464000000E-03 -3.5399292035000001E-03 1.3056911106000000E-02 -1.6496390584079086E-03 -3.2378575017581613E-03 1.2450851031378459E-02 - 1 61 6.6418467348000002E-03 -1.1775122827999999E-03 3.1477360113999998E-03 8.3784004786685781E-03 -3.8423253062821430E-04 6.8233089252856165E-03 - 1 62 7.2713665229999997E-03 -1.1173914494000001E-02 1.7166732560000000E-03 6.9793109854266273E-03 -1.2349767394294974E-02 -3.2607015600117175E-04 - 1 63 7.0636885577000002E-03 1.6039809107999999E-03 4.6649418728000004E-03 6.9466605021431121E-03 1.1268819000121711E-03 3.9836962050254776E-03 - 1 64 -1.3993287519000001E-04 1.1852947064999999E-03 -7.4662349067000002E-03 -1.2613666481907460E-03 6.1005916471152831E-04 -7.6790998843863194E-03 - 1 65 -3.6900886505000000E-03 1.8336596819000001E-03 -5.5396560216999999E-03 -3.2548382489912151E-03 1.0689854132858807E-03 -5.2407280545657357E-03 - 1 66 -5.0705193302999999E-03 -7.5718061593000002E-04 1.1779551879999999E-02 -5.9585769798944938E-03 -5.7959835512208817E-04 1.2853807277589639E-02 - 1 67 2.1618711944000001E-03 -7.4378623136999999E-03 8.9025832048000002E-03 1.5130087735588107E-03 -7.0136532227194313E-03 1.0477842421874831E-02 - 1 68 -3.8221904068000000E-03 2.1794735203000000E-03 -1.2919341423999999E-02 -3.0143338082054142E-03 1.6539733543596803E-03 -1.4966106735093404E-02 - 1 69 -2.1102349975999999E-03 6.9409950912999998E-04 6.0550268387999998E-03 -2.3610093148251684E-03 7.6689395297516478E-06 6.9658729338061328E-03 - 1 70 1.2512748218999999E-02 -1.2697967496999999E-02 -1.3121498323000001E-02 1.1331263514613400E-02 -1.1932220132911342E-02 -1.2805840457256374E-02 - 1 71 -1.9984775388000001E-03 6.5175188639999995E-04 -1.2874514248000001E-02 -1.8229204384352102E-03 1.4439142063779550E-03 -1.2791930468013238E-02 - 1 72 2.3236357718000000E-04 3.0747797588999998E-03 1.6241732203999999E-02 4.1002283426106248E-04 2.6949919330879605E-03 1.4766521746162470E-02 - 1 73 -2.6338069932999998E-03 1.8692072892000000E-03 -7.1830928864999996E-03 -1.3356417935715542E-03 6.2639778384016270E-04 -5.3853824214270662E-03 - 1 74 -6.7963033185999995E-04 -3.3978674162000000E-03 1.0028046590000001E-02 -6.3606562301570901E-04 -3.7940409469871578E-03 8.8583874927182955E-03 - 1 75 2.0189146225999999E-03 9.1299232460000004E-04 1.4398345789000001E-02 2.2014409570803423E-03 1.1832685795368151E-03 1.4986700387604732E-02 - 1 76 3.8787517487000002E-03 -2.8789314967000001E-03 -1.2767519873000000E-02 4.4852923928681296E-03 -2.1607114107522439E-03 -1.2305815437352839E-02 - 1 77 -3.2700826696000001E-03 -6.2824640543999999E-03 -1.5263318317000001E-02 -2.9025255698142227E-03 -6.7455415791007568E-03 -1.4899041316986203E-02 - 1 78 -1.3208680593000000E-03 -5.9644746145000001E-04 1.4148312919000001E-02 -1.2027602290973177E-03 -5.7112944658733617E-06 1.4363429138147374E-02 - 1 79 4.7319631798000000E-03 -7.9854064381000003E-04 8.2523928680000008E-03 4.3070976009078801E-03 -2.5890087519254225E-05 9.9807650134252981E-03 - 1 80 -1.2291432619000000E-03 1.8897942996000000E-03 -5.9334117927999997E-03 3.7016439558227031E-04 1.2342263662914149E-03 -8.8716307239533245E-03 - 1 81 -1.2722942429000000E-03 7.4047551684000004E-04 5.9269917397000004E-03 -3.9604232231655662E-04 9.1391657777983198E-04 4.2479608785334789E-03 - 1 82 9.9977910457999999E-03 -1.4624310110000000E-02 -1.2145468097000000E-02 1.0625265489933205E-02 -1.4797039347343189E-02 -1.1949493233449793E-02 - 1 83 -2.6302655581999998E-03 6.6918761996000000E-03 -8.7626692688000003E-03 -2.4323135642618835E-03 7.2998818438267951E-03 -7.0650800130120555E-03 - 1 84 -2.8596898962999998E-03 -1.4777345475999999E-03 1.2289643996999999E-02 -2.7397360154126716E-03 -3.7372260016013711E-03 1.1432724384265690E-02 - 1 85 -8.1139904315000004E-04 -3.0861963554000000E-03 -7.3630749683999998E-03 4.8539924207919064E-04 -1.9477868423461925E-03 -6.1923931935608991E-03 - 1 86 -1.7423814111999999E-03 8.5171378710000006E-03 8.0062458715999991E-03 -1.9566107904133369E-03 9.3791702037976533E-03 6.0278124403964854E-03 - 1 87 4.0244773525999998E-03 -2.4137289154000001E-03 1.8159649359999998E-02 4.2945981315767844E-03 -2.4290272069096264E-03 1.8404748969888484E-02 - 1 88 4.4389163745999997E-03 -4.4172058062000004E-03 -9.4928399393000001E-03 5.1047457486256831E-03 -4.1802223903174016E-03 -9.1220817208201889E-03 - 1 89 1.8134973837000000E-03 2.6779993312000001E-03 -1.2349980602000000E-02 1.7373837650251915E-03 3.7013335643038847E-03 -1.2489494355626416E-02 - 1 90 -7.9013844900999997E-03 2.5678006408000002E-03 3.0349451960999998E-03 -8.0052112226679465E-03 2.7269486209104154E-03 2.2657922547894812E-03 - 1 91 -1.1083574237000000E-02 -3.6233205620000001E-03 5.7329971300999999E-04 -1.0938757347730508E-02 -4.5243239785911545E-03 1.7929066080778868E-03 - 1 92 7.0578324493999998E-03 -4.2671290166999996E-03 -7.2611099535000003E-03 7.2800473892918709E-03 -4.1270216066644520E-03 -1.0198407285684484E-02 - 1 93 -6.5266005394000007E-05 4.8167648922999999E-04 7.8354922050000008E-03 -1.9815112336174687E-03 -9.6065184896531499E-05 7.3038597073235012E-03 - 1 94 -9.4029885467000005E-03 1.7964035273999999E-02 -4.5031305790000000E-03 -8.7882972245367126E-03 1.8240322759557292E-02 -4.1769514224693476E-03 - 1 95 2.9192985591999999E-04 -2.0199560577000000E-03 -6.7187072233999999E-03 6.3809127820413651E-04 -1.8214138475111379E-03 -5.2068381044845635E-03 - 1 96 1.3419741059999999E-03 -3.7739771688999999E-03 9.1943222875000008E-03 6.4730671636020699E-04 -4.4356526497800440E-03 8.1918165990538406E-03 - 1 97 -2.9331678203000002E-03 -2.3537332478999998E-03 -3.5884246025000002E-03 -2.9924334852424162E-03 -2.4970663810098360E-04 -1.4003223924933194E-04 - 1 98 1.2213495569999999E-04 -8.6001771120999999E-04 9.1625308312999997E-03 -8.8533252136236600E-04 -2.4185841770839990E-03 6.4081166418540302E-03 - 1 99 2.0876450667999999E-03 4.4046296190999997E-03 2.7239861310999997E-04 2.7475371644895418E-03 4.6356717855115743E-03 6.0182180603997738E-04 - 1 100 5.0484460649000001E-03 -9.0630921718000000E-04 -9.3487312429999993E-03 5.3842757329268451E-03 -4.5515381390039882E-04 -1.0585497271115827E-02 - 1 101 -2.3330411841000001E-03 -2.8659618460999999E-04 -1.1392465406000000E-02 -2.6535598511615854E-03 -1.8851986853501903E-04 -1.1609147413331867E-02 - 1 102 -6.8569593497000002E-04 3.6447957468000000E-03 1.5464750274000001E-02 -7.4390669135253502E-04 3.4425468459744128E-03 1.5665236262742840E-02 - 1 103 -1.8796304719999999E-04 3.6748951931000000E-03 2.3090729543000000E-02 -4.4724158662411161E-04 3.3058172925613432E-03 2.3700145185111460E-02 - 1 104 6.4488285942999998E-04 1.0481239339999999E-03 -1.1624902136999999E-02 1.3321417006176351E-03 1.8426403267352033E-03 -1.2780433201570825E-02 - 1 105 -3.7845126362000001E-03 -5.5501858565000003E-03 1.3573459514000000E-02 -4.2720932841975832E-03 -5.4851688193215701E-03 1.3621713253106937E-02 - 1 106 -2.8119721838000002E-03 5.1917246104000005E-04 -6.1571751814000000E-03 -2.8359581505578769E-03 7.5367095681061307E-04 -5.3556466512326402E-03 - 1 107 -8.7882158509000000E-04 -9.1956096435999999E-04 -2.2866358560000001E-02 -9.1839343192431444E-04 -6.3871030077404935E-04 -2.1576174067042084E-02 - 1 108 3.7450445386999999E-03 5.1525057893000003E-03 1.4302349011000000E-02 4.4145660542424178E-03 6.3827104845657632E-03 1.3394418111408376E-02 - 1 109 4.7752095367999998E-04 -2.2142671411000000E-03 5.1007575752000003E-02 3.6128270015527684E-04 -3.8978917469892423E-03 5.0261211375011230E-02 - 1 110 -3.8108279331000003E-05 1.9467681277000000E-04 -4.1132711693999999E-02 1.9527566132436646E-04 -7.6060338395686977E-04 -4.1046056916331182E-02 + 1 1 4.0412140453000003E-03 7.0265869262999998E-03 -8.4677419696000001E-03 7.1042522527601593E-03 7.2330325248702075E-03 -6.8685393463003641E-03 + 1 2 -3.5357067955000001E-03 -4.5792491166000001E-03 9.7973038609999990E-04 -4.4145416417346508E-03 -6.7259964279401223E-03 -6.1413001727342468E-03 + 1 3 -9.9524052387999998E-03 8.2613919708999996E-04 9.0438549576999996E-03 -1.1262555236287280E-02 2.1392569243423414E-03 1.0654332001731256E-02 + 1 4 -4.1635240287999998E-03 -8.3031064753000001E-03 -7.5802494690000001E-03 -4.2897311873379184E-03 -1.2271669104748577E-02 -9.6780759951013498E-03 + 1 5 8.7251795163000006E-03 -6.4186986345000005E-05 -2.4363991341999999E-02 1.0513918374716529E-02 6.2127332694917193E-04 -2.3475299491479262E-02 + 1 6 -4.0428635155999998E-04 -4.3146904728000000E-03 1.5444027343999999E-02 -1.0895323342978687E-03 -4.3286974445449220E-03 1.5264962645410898E-02 + 1 7 -8.7729091933999997E-03 1.9519751481999999E-03 1.9968874099000000E-02 -9.7174579921795508E-03 1.1863776494065454E-03 2.0656689072301022E-02 + 1 8 2.2963600667999999E-03 5.3318657122000002E-03 -1.5343107719000000E-02 2.6054291697458340E-03 5.6109927660424504E-03 -1.4483918647533055E-02 + 1 9 6.7803750165999999E-05 -7.0094514898000001E-04 1.5053560097000001E-02 -2.6055300302185106E-04 -1.4652362328177958E-03 1.7718000318301345E-02 + 1 10 3.6273019713999998E-03 -2.8183589324999999E-03 -7.9325270091000002E-03 3.5388830909526114E-03 -3.8573140663781644E-03 -8.2754363915184554E-03 + 1 11 -5.8418150327999995E-04 2.0246535621000002E-03 -2.5173725173999999E-02 -4.3953652957878336E-04 2.0634624615534949E-03 -2.5152341143776173E-02 + 1 12 1.3973418832000000E-03 7.8928841828999996E-05 1.5591933808999999E-02 1.5692104837022156E-03 -6.2784040319428574E-04 1.3568977336577902E-02 + 1 13 1.0417032764999999E-03 1.3876195467000000E-03 -1.2083096942000000E-02 3.5703343685870062E-04 2.5555320345475811E-03 -1.1472143376320236E-02 + 1 14 -3.7448860437999999E-03 5.0357737827999996E-03 5.7879501668000001E-03 -3.9756407529746704E-03 5.8259129327363742E-03 7.2424890745792876E-03 + 1 15 -2.8868044843999999E-03 2.3195077530000002E-03 1.1176398238999999E-02 -2.7866742495941659E-03 1.2996539107569898E-03 1.2001362195373812E-02 + 1 16 -7.9282995214999992E-03 7.7984136030000003E-03 -1.5464891041000000E-02 -1.0285483725468770E-02 9.6323095626808190E-03 -1.8355441248053807E-02 + 1 17 2.2916383143999999E-03 4.1861975500000004E-03 -8.6622492722000007E-03 2.6579197497025096E-03 2.6576940972897123E-03 -6.2868432982189117E-03 + 1 18 -3.3334995364000001E-03 -5.1017646428999997E-03 1.4470957486000000E-02 -2.4140481395676107E-03 -5.5964149397898181E-03 1.2727162454007377E-02 + 1 19 9.1005095974999999E-04 -4.0730943898999996E-03 4.9154030300000004E-03 8.1398044573166746E-04 -3.9705737765907325E-03 5.7887226287595796E-03 + 1 20 1.6059193804000001E-03 2.0542016438000001E-03 -1.6551022033000001E-02 2.1856572195586539E-03 1.3072712094106794E-03 -1.6759399367470687E-02 + 1 21 2.0618641543999998E-03 -3.0958082827999998E-03 5.5585234541999998E-03 2.7856874790817073E-03 -3.7299244614460601E-03 6.6296536581274788E-03 + 1 22 6.9455266915000001E-03 -1.4599515105000000E-02 -4.8605312468000001E-03 6.7279093437678456E-03 -1.4804006003086009E-02 -6.8235748990845072E-03 + 1 23 7.6228232308000001E-04 7.0096828995000002E-03 -8.2712198058999993E-03 1.1965745166137159E-03 5.9287584335250883E-03 -7.9308099967987673E-03 + 1 24 -1.8149964341000000E-03 3.0632250705000001E-03 1.2872167566000001E-02 -1.6014958354080581E-03 4.5239750632255094E-03 1.1492568998198668E-02 + 1 25 5.0407268883000001E-03 -4.9856774588999996E-03 7.3154652172000001E-04 5.1270843952372983E-03 -4.8816579265425920E-03 3.4279342931257117E-03 + 1 26 -9.0864151516000004E-03 -6.5665931399000003E-03 2.3483399976000001E-03 -1.0001253424164452E-02 -5.6145506327438584E-03 2.9290175462825141E-04 + 1 27 -1.6480077968999999E-03 -2.5662981317000001E-03 8.0363346320000001E-03 2.4927860555662781E-05 -3.9805470838962147E-03 8.9863872054458394E-03 + 1 28 -6.8689188539000001E-03 3.2051673130000001E-03 -1.0907852568000000E-02 -7.7100591770327140E-03 4.6873998371935151E-03 -1.3523826924830043E-02 + 1 29 1.0337570946000000E-02 -2.4454976218000000E-03 -1.5847585774999999E-02 9.8263739860124065E-03 -2.7129237364947917E-03 -1.4260461533234682E-02 + 1 30 -8.2941301304000001E-03 6.6795718730000000E-03 1.4777589093999999E-02 -8.7281609231111001E-03 7.2813936449812895E-03 1.2850607070390355E-02 + 1 31 -4.7694216653000002E-03 8.0178829510999996E-03 7.6432220993000004E-03 -3.7294195258207024E-03 8.8128761558226350E-03 8.9356201619171030E-03 + 1 32 1.3617006169999999E-02 -3.0759183426999999E-03 -9.3055525579000004E-03 1.2524653931380346E-02 -1.9817507015517976E-03 -8.9180933887462455E-03 + 1 33 4.1066729168000001E-03 2.2768915629000001E-05 3.9804170446999998E-03 3.8891935119927880E-03 1.1121408461823574E-03 4.1275552633781741E-03 + 1 34 -1.5460639298000000E-02 1.3193699226000000E-02 -5.8103963873000000E-03 -1.5908296223835990E-02 1.3910554948119750E-02 -7.1533444785112643E-03 + 1 35 3.7970831682999999E-03 -6.3408931789000001E-03 -7.8798399309000008E-03 2.6982404026021996E-03 -4.3445112467236707E-03 -7.3283187454240518E-03 + 1 36 -2.4948861758000000E-03 -7.5442135624000000E-03 1.0956968603000000E-02 -2.8464720938434166E-03 -7.5522874401248311E-03 8.9518084157652594E-03 + 1 37 -3.1145522209000001E-03 4.7039978879999996E-03 -9.5377403838999997E-03 -4.6416680809579182E-03 5.6223634100099618E-03 -8.8347133110094136E-03 + 1 38 4.0226856181999997E-03 -1.0833243234000000E-03 7.0920793159000000E-03 2.2344536792240199E-03 -4.4102164556553749E-04 8.5498385895119555E-03 + 1 39 8.2987266746000002E-03 5.1601950376999996E-03 1.3653884030999999E-02 9.3432984350521990E-03 5.9691185567860390E-03 1.5162412347093786E-02 + 1 40 -1.1939707021000000E-03 3.5132870513999997E-04 -1.7099589602000000E-02 -3.6022904355951617E-03 -1.9405042137533128E-04 -2.0070656039194140E-02 + 1 41 3.1101976031999998E-03 -4.7262982395000000E-03 -8.3170798198000002E-03 1.9180544231356819E-03 -4.1678412529296228E-03 -8.1920647738143847E-03 + 1 42 3.7845103628000002E-03 5.8571539813999998E-03 6.9679588563000003E-03 4.9498654539698759E-03 5.4631165250666825E-03 5.1198989641643043E-03 + 1 43 -3.1239594303999999E-03 4.1799787804000000E-04 9.7581195600000004E-03 -1.0832851746745010E-03 -1.2954283603171517E-03 1.0349151818271042E-02 + 1 44 4.5954450281999997E-03 -3.2823725103000002E-03 -7.8829159998000005E-03 3.4548141399002104E-03 -3.6050525125875968E-04 -7.1966966226778076E-03 + 1 45 -4.1993310164999999E-03 -4.5241656508000000E-03 -9.8132859280999993E-04 -5.6461229426716473E-03 -2.8924993750784368E-03 1.3265932211966119E-03 + 1 46 -1.1989515676000000E-02 1.2992190124000000E-02 -4.1340044841999997E-03 -1.2806521502472126E-02 1.3215610899228099E-02 -6.0618142144911995E-03 + 1 47 9.1904512527000003E-03 8.0531063373999994E-03 -4.3266832980000001E-03 8.7356866720462740E-03 8.7972732697152896E-03 -5.8687742267240009E-03 + 1 48 -8.9551899583000005E-04 -1.2966259170000001E-03 1.1905612996999999E-02 -2.4314200691199815E-03 -2.5291688373276547E-03 8.8613814888572860E-03 + 1 49 4.5971562539999997E-03 2.1902624151000001E-03 -9.8381440608000005E-03 7.5165981524189726E-03 2.2759944045692847E-03 -9.5695468907400841E-03 + 1 50 -1.8118615688000001E-03 4.3394088545999996E-03 1.8180132199000000E-03 -2.7196462357792967E-03 6.5760566764715483E-03 2.3046286724660320E-03 + 1 51 3.2875388793999999E-03 -1.8092081345000000E-03 1.0919704275999999E-02 3.2061615449256544E-03 -3.9959738152929526E-04 1.0830914262151348E-02 + 1 52 -6.5282823296999998E-03 -1.9398922850000000E-05 -7.6593529797000003E-03 -6.3983308569506517E-03 7.8912951616734374E-04 -8.6368549462891540E-03 + 1 53 -6.9332970704999997E-03 2.1950535252999999E-03 -1.1109486024000000E-02 -7.1530421087405895E-03 1.1166426172505585E-03 -8.3338029456596647E-03 + 1 54 6.2200847315000002E-03 -2.1695478470999999E-03 1.4204631174000001E-02 5.0686395676154518E-03 -2.5168251816381562E-03 1.3287680688971635E-02 + 1 55 5.3782896637000000E-03 2.2777776459000001E-03 2.4895982322999999E-02 5.1240072599510241E-03 1.9281253860233606E-03 2.5235678692043070E-02 + 1 56 -9.4849000381000003E-04 1.9614202195000000E-03 -1.0185315242000000E-02 -1.0962831680028295E-03 1.7084285333628076E-03 -8.7614204917184444E-03 + 1 57 2.0843440952999998E-03 5.4869365378000003E-03 1.3686507699000001E-02 3.3629312952144024E-03 4.3852034801696608E-03 1.5754445418297184E-02 + 1 58 3.0568550054999998E-04 -1.8106929285000000E-03 -1.0374877539000000E-02 5.8062821305859206E-04 -1.8453055801506116E-03 -1.1778168824753583E-02 + 1 59 -1.4045906970000001E-04 -5.9452336267000003E-03 -2.4798495008999999E-02 2.7586938568363372E-04 -6.5978442989422558E-03 -2.4971510579839321E-02 + 1 60 -1.1433119464000000E-03 -3.5399292035000001E-03 1.3056911106000000E-02 -1.9362641209401713E-03 -2.9925036748935834E-03 1.1699906450890222E-02 + 1 61 6.6418467348000002E-03 -1.1775122827999999E-03 3.1477360113999998E-03 8.7334759021850880E-03 -3.7447286259103255E-04 6.0786148207933079E-03 + 1 62 7.2713665229999997E-03 -1.1173914494000001E-02 1.7166732560000000E-03 7.0059592272310343E-03 -1.3510885433469698E-02 8.2994425454704728E-04 + 1 63 7.0636885577000002E-03 1.6039809107999999E-03 4.6649418728000004E-03 6.8347044672535696E-03 -3.4793915691578990E-04 4.1423118344890326E-03 + 1 64 -1.3993287519000001E-04 1.1852947064999999E-03 -7.4662349067000002E-03 -1.6605222653351620E-03 6.0445368165773083E-04 -9.5984986897399774E-03 + 1 65 -3.6900886505000000E-03 1.8336596819000001E-03 -5.5396560216999999E-03 -3.0828979956066464E-03 1.9916671725863800E-03 -2.7779121235398017E-03 + 1 66 -5.0705193302999999E-03 -7.5718061593000002E-04 1.1779551879999999E-02 -5.1780130098353309E-03 2.8478378807787909E-04 1.2338345144871782E-02 + 1 67 2.1618711944000001E-03 -7.4378623136999999E-03 8.9025832048000002E-03 2.0868774435990806E-03 -6.7077419100556148E-03 9.3074419085056228E-03 + 1 68 -3.8221904068000000E-03 2.1794735203000000E-03 -1.2919341423999999E-02 -3.1025910792861207E-03 1.4916740989638852E-04 -1.3031263472609826E-02 + 1 69 -2.1102349975999999E-03 6.9409950912999998E-04 6.0550268387999998E-03 -2.3228155607034535E-03 -3.4152678080275419E-04 8.8958804323309559E-03 + 1 70 1.2512748218999999E-02 -1.2697967496999999E-02 -1.3121498323000001E-02 1.1403449038898093E-02 -1.1740346347384710E-02 -1.4977180549258132E-02 + 1 71 -1.9984775388000001E-03 6.5175188639999995E-04 -1.2874514248000001E-02 -4.9612798950742962E-04 4.0308271771768425E-04 -1.3360842665371209E-02 + 1 72 2.3236357718000000E-04 3.0747797588999998E-03 1.6241732203999999E-02 4.0484528173557143E-04 3.4138190653965651E-03 1.4101465681800648E-02 + 1 73 -2.6338069932999998E-03 1.8692072892000000E-03 -7.1830928864999996E-03 -2.3017362897465297E-03 6.4832804699745616E-04 -8.4734939808159583E-03 + 1 74 -6.7963033185999995E-04 -3.3978674162000000E-03 1.0028046590000001E-02 9.9306819558748127E-04 -4.4260643897675971E-03 1.1172372683743012E-02 + 1 75 2.0189146225999999E-03 9.1299232460000004E-04 1.4398345789000001E-02 2.9810668338261562E-03 2.0322189543224524E-03 1.6635320431009695E-02 + 1 76 3.8787517487000002E-03 -2.8789314967000001E-03 -1.2767519873000000E-02 4.7356302129049560E-03 -1.9312755815954390E-03 -1.4139343126608007E-02 + 1 77 -3.2700826696000001E-03 -6.2824640543999999E-03 -1.5263318317000001E-02 -3.8939120230602614E-03 -6.3602380119883572E-03 -1.3436792000149215E-02 + 1 78 -1.3208680593000000E-03 -5.9644746145000001E-04 1.4148312919000001E-02 -1.3453525596405910E-03 -1.4874751130077304E-03 1.2369740535314507E-02 + 1 79 4.7319631798000000E-03 -7.9854064381000003E-04 8.2523928680000008E-03 3.7049467038579574E-03 -3.3308782870051498E-04 7.9583519089837067E-03 + 1 80 -1.2291432619000000E-03 1.8897942996000000E-03 -5.9334117927999997E-03 3.8354666442445471E-04 1.1945355568596405E-03 -6.5350665371012220E-03 + 1 81 -1.2722942429000000E-03 7.4047551684000004E-04 5.9269917397000004E-03 -1.4074274500558454E-06 6.1803709797279090E-04 7.6177137022979142E-03 + 1 82 9.9977910457999999E-03 -1.4624310110000000E-02 -1.2145468097000000E-02 1.0985170275743425E-02 -1.4322877966993929E-02 -1.3833625782641232E-02 + 1 83 -2.6302655581999998E-03 6.6918761996000000E-03 -8.7626692688000003E-03 -1.1802046539979981E-03 5.7622074109458842E-03 -8.3705764375444150E-03 + 1 84 -2.8596898962999998E-03 -1.4777345475999999E-03 1.2289643996999999E-02 -2.9953608734921587E-03 -4.3556478687105720E-03 1.0972486035190073E-02 + 1 85 -8.1139904315000004E-04 -3.0861963554000000E-03 -7.3630749683999998E-03 -6.7506548369237335E-04 -2.5306939181998270E-03 -9.2641560861815731E-03 + 1 86 -1.7423814111999999E-03 8.5171378710000006E-03 8.0062458715999991E-03 -2.6188532365647448E-03 9.6244098283274158E-03 7.4098716124607038E-03 + 1 87 4.0244773525999998E-03 -2.4137289154000001E-03 1.8159649359999998E-02 3.8999330882991713E-03 -3.5558361864384837E-03 1.9000812989500800E-02 + 1 88 4.4389163745999997E-03 -4.4172058062000004E-03 -9.4928399393000001E-03 5.7674419506252208E-03 -2.9167073543292679E-03 -9.7945551977524775E-03 + 1 89 1.8134973837000000E-03 2.6779993312000001E-03 -1.2349980602000000E-02 2.5214409149764126E-03 4.7424710805250118E-03 -1.0026466731436664E-02 + 1 90 -7.9013844900999997E-03 2.5678006408000002E-03 3.0349451960999998E-03 -7.6466444887403366E-03 2.0429193224533802E-03 3.7154181601126922E-04 + 1 91 -1.1083574237000000E-02 -3.6233205620000001E-03 5.7329971300999999E-04 -1.1017833555252250E-02 -5.3728430206606888E-03 9.3998708057464557E-04 + 1 92 7.0578324493999998E-03 -4.2671290166999996E-03 -7.2611099535000003E-03 6.8535319553358429E-03 -2.4435568399561731E-03 -8.4326418701744198E-03 + 1 93 -6.5266005394000007E-05 4.8167648922999999E-04 7.8354922050000008E-03 -2.2870341390133779E-03 4.4921740418156259E-04 8.8184976305932614E-03 + 1 94 -9.4029885467000005E-03 1.7964035273999999E-02 -4.5031305790000000E-03 -9.1648119194078850E-03 1.8263215758771517E-02 -5.3276399720261483E-03 + 1 95 2.9192985591999999E-04 -2.0199560577000000E-03 -6.7187072233999999E-03 -3.0147796413940457E-04 -9.3396087155044765E-04 -5.3473878353628478E-03 + 1 96 1.3419741059999999E-03 -3.7739771688999999E-03 9.1943222875000008E-03 1.2313578705905651E-03 -3.7708794060614158E-03 7.5138237015704339E-03 + 1 97 -2.9331678203000002E-03 -2.3537332478999998E-03 -3.5884246025000002E-03 -3.2533866856877857E-03 1.3072581256971745E-04 2.6060303415614963E-04 + 1 98 1.2213495569999999E-04 -8.6001771120999999E-04 9.1625308312999997E-03 -1.0411804733609163E-03 -2.1753586313846426E-03 7.6341255215008150E-03 + 1 99 2.0876450667999999E-03 4.4046296190999997E-03 2.7239861310999997E-04 2.0492818794526379E-03 4.8859688975932533E-03 7.5739862010800721E-04 + 1 100 5.0484460649000001E-03 -9.0630921718000000E-04 -9.3487312429999993E-03 5.8927317757140173E-03 -2.0719699918074065E-03 -1.3901203284401087E-02 + 1 101 -2.3330411841000001E-03 -2.8659618460999999E-04 -1.1392465406000000E-02 -2.6444737613612961E-03 -1.6554631289756800E-03 -9.6895758554334261E-03 + 1 102 -6.8569593497000002E-04 3.6447957468000000E-03 1.5464750274000001E-02 -1.2783285448500080E-03 5.5603988851194181E-03 1.4210041117132843E-02 + 1 103 -1.8796304719999999E-04 3.6748951931000000E-03 2.3090729543000000E-02 -1.2059973516713688E-03 4.6005051499429447E-03 2.2428729781030724E-02 + 1 104 6.4488285942999998E-04 1.0481239339999999E-03 -1.1624902136999999E-02 2.8541143928070500E-03 3.6439113226676068E-04 -9.2816049888521726E-03 + 1 105 -3.7845126362000001E-03 -5.5501858565000003E-03 1.3573459514000000E-02 -2.1985400451350269E-03 -6.3854607337144251E-03 1.7324920373885114E-02 + 1 106 -2.8119721838000002E-03 5.1917246104000005E-04 -6.1571751814000000E-03 -3.2733478695197746E-03 1.0277611195638819E-03 -6.4753348517087124E-03 + 1 107 -8.7882158509000000E-04 -9.1956096435999999E-04 -2.2866358560000001E-02 -1.0638162405854552E-03 -5.8923299003613518E-04 -2.2411501665257703E-02 + 1 108 3.7450445386999999E-03 5.1525057893000003E-03 1.4302349011000000E-02 4.3802765720552042E-03 6.2851396980725454E-03 1.2082522514422480E-02 + 1 109 4.7752095367999998E-04 -2.2142671411000000E-03 5.1007575752000003E-02 4.1692777447743091E-04 -5.3306566427276467E-03 5.4795018172667763E-02 + 1 110 -3.8108279331000003E-05 1.9467681277000000E-04 -4.1132711693999999E-02 1.6980388305891419E-04 -6.6566473882844889E-04 -3.6118292485412387E-02 diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/nnp-predict.log b/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/nnp-predict.log index 2bfdf69737..65417f22b1 100644 --- a/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/nnp-predict.log +++ b/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/nnp-predict.log @@ -4,11 +4,11 @@ WELCOME TO n²p², A SOFTWARE PACKAGE FOR NEURAL NETWORK POTENTIALS! ------------------------------------------------------------------ -n²p² version : v2.1.1-63-ga041104 +n²p² version : v2.1.0-100-g12c0f2d ------------------------------------------------------------ Git branch : 4G-HDNNP-prediction -Git revision : a0411041f93eed45b833a27b591c2b1c0bfc73dd -Compile date/time : Aug 11 2021 12:28:47 +Git revision : 12c0f2d2a822c018b7b341284eb9688d13916948 +Compile date/time : Oct 4 2021 22:35:58 ------------------------------------------------------------ Please cite the following papers when publishing results obtained with n²p²: @@ -326,34 +326,34 @@ Maximum cutoff radius (global) : 8.000000 Symmetry function derivatives memory table for element O : ------------------------------------------------------------------------------- Relevant symmetry functions for neighbors with element: -- O: 19 of 53 ( 35.8 ) -- Mg: 28 of 53 ( 52.8 ) -- Al: 16 of 53 ( 30.2 ) -- Au: 10 of 53 ( 18.9 ) +- O: 19 of 53 ( 35.8 %) +- Mg: 28 of 53 ( 52.8 %) +- Al: 16 of 53 ( 30.2 %) +- Au: 10 of 53 ( 18.9 %) ------------------------------------------------------------------------------- Symmetry function derivatives memory table for element Mg : ------------------------------------------------------------------------------- Relevant symmetry functions for neighbors with element: -- O: 29 of 51 ( 56.9 ) -- Mg: 16 of 51 ( 31.4 ) -- Al: 11 of 51 ( 21.6 ) -- Au: 12 of 51 ( 23.5 ) +- O: 29 of 51 ( 56.9 %) +- Mg: 16 of 51 ( 31.4 %) +- Al: 11 of 51 ( 21.6 %) +- Au: 12 of 51 ( 23.5 %) ------------------------------------------------------------------------------- Symmetry function derivatives memory table for element Al : ------------------------------------------------------------------------------- Relevant symmetry functions for neighbors with element: -- O: 13 of 20 ( 65.0 ) -- Mg: 10 of 20 ( 50.0 ) -- Al: 0 of 20 ( 0.0 ) -- Au: 0 of 20 ( 0.0 ) +- O: 13 of 20 ( 65.0 %) +- Mg: 10 of 20 ( 50.0 %) +- Al: 0 of 20 ( 0.0 %) +- Au: 0 of 20 ( 0.0 %) ------------------------------------------------------------------------------- Symmetry function derivatives memory table for element Au : ------------------------------------------------------------------------------- Relevant symmetry functions for neighbors with element: -- O: 13 of 27 ( 48.1 ) -- Mg: 12 of 27 ( 44.4 ) -- Al: 0 of 27 ( 0.0 ) -- Au: 8 of 27 ( 29.6 ) +- O: 13 of 27 ( 48.1 %) +- Mg: 12 of 27 ( 44.4 %) +- Al: 0 of 27 ( 0.0 %) +- Au: 8 of 27 ( 29.6 %) ------------------------------------------------------------------------------- ******************************************************************************* @@ -1188,454 +1188,455 @@ Reading structure file... Structure contains 110 atoms (4 elements). Calculating NNP prediction... WARNING: Structure 0 Atom 109 : 1 neighbors. -Atom 0 (Mg) chi: -4.31669771E+00 -Atom 1 ( O) chi: 5.82485715E+00 -Atom 2 ( O) chi: 5.88034992E+00 -Atom 3 (Mg) chi: -3.41145322E+00 -Atom 4 (Mg) chi: -3.56861760E+00 -Atom 5 ( O) chi: 5.84180216E+00 -Atom 6 ( O) chi: 5.26606196E+00 -Atom 7 (Mg) chi: -3.48615935E+00 -Atom 8 (Al) chi: 6.68403620E-01 -Atom 9 ( O) chi: 4.96924578E+00 -Atom 10 ( O) chi: 5.91167278E+00 -Atom 11 (Mg) chi: -4.29073673E+00 -Atom 12 (Mg) chi: -3.89886604E+00 -Atom 13 ( O) chi: 6.55123306E+00 -Atom 14 ( O) chi: 5.83026013E+00 -Atom 15 (Mg) chi: -3.49235461E+00 -Atom 16 (Mg) chi: -3.48678097E+00 -Atom 17 ( O) chi: 5.86746946E+00 -Atom 18 ( O) chi: 5.74058701E+00 -Atom 19 (Mg) chi: -3.60314482E+00 -Atom 20 (Mg) chi: -3.50049122E+00 -Atom 21 ( O) chi: 5.27750183E+00 -Atom 22 ( O) chi: 6.43143413E+00 -Atom 23 (Mg) chi: -4.48767005E+00 -Atom 24 (Mg) chi: -4.79986159E+00 -Atom 25 ( O) chi: 6.54013276E+00 -Atom 26 ( O) chi: 5.86325585E+00 -Atom 27 (Mg) chi: -3.41756216E+00 -Atom 28 (Mg) chi: -3.49800507E+00 -Atom 29 ( O) chi: 5.85519667E+00 -Atom 30 ( O) chi: 5.71668529E+00 -Atom 31 (Mg) chi: -3.58089748E+00 -Atom 32 (Mg) chi: -3.54114898E+00 -Atom 33 ( O) chi: 5.32470066E+00 -Atom 34 ( O) chi: 6.43228267E+00 -Atom 35 (Mg) chi: -4.42359988E+00 -Atom 36 (Mg) chi: -4.16601563E+00 -Atom 37 ( O) chi: 6.56287110E+00 -Atom 38 ( O) chi: 5.83606444E+00 -Atom 39 (Mg) chi: -3.57085493E+00 -Atom 40 (Mg) chi: -3.52155941E+00 -Atom 41 ( O) chi: 5.80232986E+00 -Atom 42 ( O) chi: 5.75377524E+00 -Atom 43 (Mg) chi: -3.60318432E+00 -Atom 44 (Mg) chi: -3.51612758E+00 -Atom 45 ( O) chi: 5.30961342E+00 -Atom 46 ( O) chi: 6.41033166E+00 -Atom 47 (Mg) chi: -4.55424378E+00 -Atom 48 (Mg) chi: -3.96766886E+00 -Atom 49 ( O) chi: 6.56849355E+00 -Atom 50 ( O) chi: 5.81162891E+00 -Atom 51 (Mg) chi: -3.45899741E+00 -Atom 52 (Mg) chi: -3.46842566E+00 -Atom 53 ( O) chi: 5.82719702E+00 -Atom 54 ( O) chi: 5.27757457E+00 -Atom 55 (Mg) chi: -3.57490705E+00 -Atom 56 (Al) chi: 6.73423066E-01 -Atom 57 ( O) chi: 5.03013091E+00 -Atom 58 ( O) chi: 5.94422185E+00 -Atom 59 (Mg) chi: -4.30855886E+00 -Atom 60 (Mg) chi: -4.81186189E+00 -Atom 61 ( O) chi: 6.55805423E+00 -Atom 62 ( O) chi: 5.83491908E+00 -Atom 63 (Mg) chi: -3.53246594E+00 -Atom 64 (Mg) chi: -3.42979674E+00 -Atom 65 ( O) chi: 5.86824031E+00 -Atom 66 ( O) chi: 5.76670364E+00 -Atom 67 (Mg) chi: -3.62648390E+00 -Atom 68 (Mg) chi: -3.53648591E+00 -Atom 69 ( O) chi: 5.28488417E+00 -Atom 70 ( O) chi: 6.47172191E+00 -Atom 71 (Mg) chi: -4.39461350E+00 -Atom 72 (Mg) chi: -4.60376968E+00 -Atom 73 ( O) chi: 6.54549954E+00 -Atom 74 ( O) chi: 5.82231273E+00 -Atom 75 (Mg) chi: -3.56406796E+00 -Atom 76 (Mg) chi: -3.47506674E+00 -Atom 77 ( O) chi: 5.80504839E+00 -Atom 78 ( O) chi: 5.72098287E+00 -Atom 79 (Mg) chi: -3.67232806E+00 -Atom 80 (Mg) chi: -3.52320539E+00 -Atom 81 ( O) chi: 5.30538663E+00 -Atom 82 ( O) chi: 6.44161010E+00 -Atom 83 (Mg) chi: -4.45562219E+00 -Atom 84 (Mg) chi: -4.58090247E+00 -Atom 85 ( O) chi: 6.55375543E+00 -Atom 86 ( O) chi: 5.82039553E+00 -Atom 87 (Mg) chi: -3.57860584E+00 -Atom 88 (Mg) chi: -3.60250637E+00 -Atom 89 ( O) chi: 5.83346523E+00 -Atom 90 ( O) chi: 5.73137600E+00 -Atom 91 (Mg) chi: -3.49692417E+00 -Atom 92 (Mg) chi: -3.48294431E+00 -Atom 93 ( O) chi: 5.31173833E+00 -Atom 94 ( O) chi: 6.46246223E+00 -Atom 95 (Mg) chi: -4.48470979E+00 -Atom 96 (Mg) chi: -4.73406116E+00 -Atom 97 ( O) chi: 6.51095031E+00 -Atom 98 ( O) chi: 5.80542344E+00 -Atom 99 (Mg) chi: -3.57164516E+00 -Atom 100 (Mg) chi: -3.46696650E+00 -Atom 101 ( O) chi: 5.81116471E+00 -Atom 102 ( O) chi: 5.26875358E+00 -Atom 103 (Mg) chi: -3.55793488E+00 -Atom 104 (Al) chi: 6.75949132E-01 -Atom 105 ( O) chi: 4.96149567E+00 -Atom 106 ( O) chi: 5.87146044E+00 -Atom 107 (Mg) chi: -4.27182459E+00 -Atom 108 (Au) chi: 1.29070142E+00 -Atom 109 (Au) chi: 1.25471471E+00 -Solve relative error: 6.57258473E-16 -Atom 0 (Mg) q: 3.87546421E-01 -Atom 1 ( O) q: -3.45288102E-01 -Atom 2 ( O) q: -3.48605336E-01 -Atom 3 (Mg) q: 3.26344631E-01 -Atom 4 (Mg) q: 3.35761055E-01 -Atom 5 ( O) q: -3.47531719E-01 -Atom 6 ( O) q: -3.06570378E-01 -Atom 7 (Mg) q: 3.27745225E-01 -Atom 8 (Al) q: 4.08575766E-01 -Atom 9 ( O) q: -2.86278535E-01 -Atom 10 ( O) q: -3.60977826E-01 -Atom 11 (Mg) q: 3.78578523E-01 -Atom 12 (Mg) q: 3.58910962E-01 -Atom 13 ( O) q: -4.01373741E-01 -Atom 14 ( O) q: -3.44674671E-01 -Atom 15 (Mg) q: 3.31896324E-01 -Atom 16 (Mg) q: 3.30217472E-01 -Atom 17 ( O) q: -3.49391412E-01 -Atom 18 ( O) q: -3.42922655E-01 -Atom 19 (Mg) q: 3.35817256E-01 -Atom 20 (Mg) q: 3.26446527E-01 -Atom 21 ( O) q: -3.09785662E-01 -Atom 22 ( O) q: -4.00902414E-01 -Atom 23 (Mg) q: 3.92125033E-01 -Atom 24 (Mg) q: 4.20621010E-01 -Atom 25 ( O) q: -4.00573449E-01 -Atom 26 ( O) q: -3.47260186E-01 -Atom 27 (Mg) q: 3.26749405E-01 -Atom 28 (Mg) q: 3.30963647E-01 -Atom 29 ( O) q: -3.48482756E-01 -Atom 30 ( O) q: -3.41058304E-01 -Atom 31 (Mg) q: 3.34306925E-01 -Atom 32 (Mg) q: 3.29227003E-01 -Atom 33 ( O) q: -3.13416733E-01 -Atom 34 ( O) q: -4.00937122E-01 -Atom 35 (Mg) q: 3.87734494E-01 -Atom 36 (Mg) q: 3.77249797E-01 -Atom 37 ( O) q: -4.02257607E-01 -Atom 38 ( O) q: -3.45075590E-01 -Atom 39 (Mg) q: 3.37252085E-01 -Atom 40 (Mg) q: 3.32622218E-01 -Atom 41 ( O) q: -3.44546953E-01 -Atom 42 ( O) q: -3.43897766E-01 -Atom 43 (Mg) q: 3.35798078E-01 -Atom 44 (Mg) q: 3.27496248E-01 -Atom 45 ( O) q: -3.12313215E-01 -Atom 46 ( O) q: -3.99228842E-01 -Atom 47 (Mg) q: 3.96673572E-01 -Atom 48 (Mg) q: 3.63637579E-01 -Atom 49 ( O) q: -4.02780787E-01 -Atom 50 ( O) q: -3.43186379E-01 -Atom 51 (Mg) q: 3.29576027E-01 -Atom 52 (Mg) q: 3.28972747E-01 -Atom 53 ( O) q: -3.46445543E-01 -Atom 54 ( O) q: -3.07369679E-01 -Atom 55 (Mg) q: 3.33850858E-01 -Atom 56 (Al) q: 4.05401060E-01 -Atom 57 ( O) q: -2.90957556E-01 -Atom 58 ( O) q: -3.63514867E-01 -Atom 59 (Mg) q: 3.79796081E-01 -Atom 60 (Mg) q: 4.21450701E-01 -Atom 61 ( O) q: -4.01992186E-01 -Atom 62 ( O) q: -3.44985199E-01 -Atom 63 (Mg) q: 3.34603634E-01 -Atom 64 (Mg) q: 3.26352322E-01 -Atom 65 ( O) q: -3.49553081E-01 -Atom 66 ( O) q: -3.44847258E-01 -Atom 67 (Mg) q: 3.37399987E-01 -Atom 68 (Mg) q: 3.28944456E-01 -Atom 69 ( O) q: -3.10413844E-01 -Atom 70 ( O) q: -4.04006921E-01 -Atom 71 (Mg) q: 3.85756968E-01 -Atom 72 (Mg) q: 4.07201556E-01 -Atom 73 ( O) q: -4.01016647E-01 -Atom 74 ( O) q: -3.44165275E-01 -Atom 75 (Mg) q: 3.36757069E-01 -Atom 76 (Mg) q: 3.29334481E-01 -Atom 77 ( O) q: -3.44777188E-01 -Atom 78 ( O) q: -3.41489802E-01 -Atom 79 (Mg) q: 3.40524163E-01 -Atom 80 (Mg) q: 3.27979002E-01 -Atom 81 ( O) q: -3.12024964E-01 -Atom 82 ( O) q: -4.01704881E-01 -Atom 83 (Mg) q: 3.89904554E-01 -Atom 84 (Mg) q: 4.05649201E-01 -Atom 85 ( O) q: -4.01739570E-01 -Atom 86 ( O) q: -3.43971374E-01 -Atom 87 (Mg) q: 3.37752569E-01 -Atom 88 (Mg) q: 3.38105743E-01 -Atom 89 ( O) q: -3.46974128E-01 -Atom 90 ( O) q: -3.42289900E-01 -Atom 91 (Mg) q: 3.28519149E-01 -Atom 92 (Mg) q: 3.25234876E-01 -Atom 93 ( O) q: -3.12447162E-01 -Atom 94 ( O) q: -4.03285382E-01 -Atom 95 (Mg) q: 3.91895004E-01 -Atom 96 (Mg) q: 4.16081126E-01 -Atom 97 ( O) q: -3.98547285E-01 -Atom 98 ( O) q: -3.42901772E-01 -Atom 99 (Mg) q: 3.37244776E-01 -Atom 100 (Mg) q: 3.28816733E-01 -Atom 101 ( O) q: -3.45321022E-01 -Atom 102 ( O) q: -3.06743669E-01 -Atom 103 (Mg) q: 3.32651187E-01 -Atom 104 (Al) q: 4.03521268E-01 -Atom 105 ( O) q: -2.85692371E-01 -Atom 106 ( O) q: -3.57860844E-01 -Atom 107 (Mg) q: 3.77265738E-01 -Atom 108 (Au) q: -7.08931344E-03 -Atom 109 (Au) q: -2.13393467E-01 -Total charge: 2.80331314E-15 (ref: 0.00000000E+00) -Electrostatic energy: 1.26028165E-01 -Atom 0 (Mg) energy: 5.11158542E-05 -Atom 1 ( O) energy: 1.18924888E-02 -Atom 2 ( O) energy: -1.91168332E-02 -Atom 3 (Mg) energy: 1.30555949E-03 -Atom 4 (Mg) energy: -7.55317797E-03 -Atom 5 ( O) energy: -1.21145234E-02 -Atom 6 ( O) energy: -4.97168453E-03 -Atom 7 (Mg) energy: -6.32414642E-04 -Atom 8 (Al) energy: 6.18619255E-03 -Atom 9 ( O) energy: -4.16680177E-02 -Atom 10 ( O) energy: 1.73476333E-02 -Atom 11 (Mg) energy: -4.88030402E-03 -Atom 12 (Mg) energy: 2.07003453E-03 -Atom 13 ( O) energy: 1.66421417E-02 -Atom 14 ( O) energy: -7.66434451E-03 -Atom 15 (Mg) energy: -2.75704493E-03 -Atom 16 (Mg) energy: -3.08388938E-03 -Atom 17 ( O) energy: -1.76052412E-02 -Atom 18 ( O) energy: -8.74588193E-03 -Atom 19 (Mg) energy: -4.50530685E-05 -Atom 20 (Mg) energy: -1.51666236E-03 -Atom 21 ( O) energy: -9.30016753E-03 -Atom 22 ( O) energy: 2.31813707E-02 -Atom 23 (Mg) energy: -2.43586889E-03 -Atom 24 (Mg) energy: -1.13082753E-03 -Atom 25 ( O) energy: 2.00905546E-02 -Atom 26 ( O) energy: -1.57872944E-02 -Atom 27 (Mg) energy: 1.45703525E-03 -Atom 28 (Mg) energy: -3.55187204E-03 -Atom 29 ( O) energy: -1.29799441E-02 -Atom 30 ( O) energy: -1.14027858E-03 -Atom 31 (Mg) energy: 6.62154040E-04 -Atom 32 (Mg) energy: -5.77020872E-03 -Atom 33 ( O) energy: -1.46400336E-02 -Atom 34 ( O) energy: 2.52323197E-02 -Atom 35 (Mg) energy: 1.76139299E-04 -Atom 36 (Mg) energy: 5.11537979E-03 -Atom 37 ( O) energy: 1.33904643E-02 -Atom 38 ( O) energy: -9.21996443E-03 -Atom 39 (Mg) energy: -8.22633095E-03 -Atom 40 (Mg) energy: -4.71615190E-03 -Atom 41 ( O) energy: -3.39677611E-03 -Atom 42 ( O) energy: -8.20023261E-03 -Atom 43 (Mg) energy: -1.50410372E-03 -Atom 44 (Mg) energy: -4.79389959E-03 -Atom 45 ( O) energy: -2.58181667E-03 -Atom 46 ( O) energy: 2.81900738E-02 -Atom 47 (Mg) energy: -5.43312732E-03 -Atom 48 (Mg) energy: 1.18001896E-03 -Atom 49 ( O) energy: 1.86243240E-02 -Atom 50 ( O) energy: -6.32168425E-03 -Atom 51 (Mg) energy: -1.53956302E-03 -Atom 52 (Mg) energy: -2.32912565E-03 -Atom 53 ( O) energy: -9.24335206E-03 -Atom 54 ( O) energy: -1.35986843E-02 -Atom 55 (Mg) energy: -7.79020768E-03 -Atom 56 (Al) energy: 6.42552276E-03 -Atom 57 ( O) energy: -3.94855412E-02 -Atom 58 ( O) energy: 2.13007144E-02 -Atom 59 (Mg) energy: -3.53144141E-03 -Atom 60 (Mg) energy: -3.77217904E-04 -Atom 61 ( O) energy: 1.80042821E-02 -Atom 62 ( O) energy: -8.34767796E-03 -Atom 63 (Mg) energy: -6.15909546E-03 -Atom 64 (Mg) energy: 3.83652080E-04 -Atom 65 ( O) energy: -1.73484805E-02 -Atom 66 ( O) energy: -6.42525383E-03 -Atom 67 (Mg) energy: -3.27664914E-03 -Atom 68 (Mg) energy: -3.21758404E-03 -Atom 69 ( O) energy: -6.35957950E-03 -Atom 70 ( O) energy: 1.82268967E-02 -Atom 71 (Mg) energy: 1.06571987E-03 -Atom 72 (Mg) energy: 3.19452363E-03 -Atom 73 ( O) energy: 1.72530820E-02 -Atom 74 ( O) energy: -7.70651822E-03 -Atom 75 (Mg) energy: -8.02995220E-03 -Atom 76 (Mg) energy: -2.70353296E-03 -Atom 77 ( O) energy: -2.83281515E-03 -Atom 78 ( O) energy: -4.17174322E-03 -Atom 79 (Mg) energy: -5.63794068E-03 -Atom 80 (Mg) energy: -4.09397384E-03 -Atom 81 ( O) energy: -1.11847270E-02 -Atom 82 ( O) energy: 2.11763210E-02 -Atom 83 (Mg) energy: -4.81533076E-04 -Atom 84 (Mg) energy: 4.16608207E-03 -Atom 85 ( O) energy: 1.71768247E-02 -Atom 86 ( O) energy: -8.17744538E-03 -Atom 87 (Mg) energy: -8.51892678E-03 -Atom 88 (Mg) energy: -9.95640750E-03 -Atom 89 ( O) energy: -1.00608028E-02 -Atom 90 ( O) energy: -1.92658006E-03 -Atom 91 (Mg) energy: 5.94383925E-03 -Atom 92 (Mg) energy: -2.12743337E-03 -Atom 93 ( O) energy: -8.07901678E-03 -Atom 94 ( O) energy: 2.26244490E-02 -Atom 95 (Mg) energy: -3.90674115E-03 -Atom 96 (Mg) energy: -2.48129618E-03 -Atom 97 ( O) energy: 2.17749308E-02 -Atom 98 ( O) energy: -1.57913150E-03 -Atom 99 (Mg) energy: -8.37737166E-03 -Atom 100 (Mg) energy: -2.13776918E-03 -Atom 101 ( O) energy: -4.21766344E-03 -Atom 102 ( O) energy: -1.33169684E-02 -Atom 103 (Mg) energy: -5.69238233E-03 -Atom 104 (Al) energy: 6.84956934E-03 -Atom 105 ( O) energy: -3.75757410E-02 -Atom 106 ( O) energy: 2.08095833E-02 -Atom 107 (Mg) energy: -4.16584776E-03 -Atom 108 (Au) energy: -1.31051214E-02 -Atom 109 (Au) energy: 1.05666072E-02 +Atom 0 (Mg) chi: -4.3166977075404693E+00 +Atom 1 ( O) chi: 5.8248571465620174E+00 +Atom 2 ( O) chi: 5.8803499150661889E+00 +Atom 3 (Mg) chi: -3.4114532150840229E+00 +Atom 4 (Mg) chi: -3.5686175970863663E+00 +Atom 5 ( O) chi: 5.8418021596042564E+00 +Atom 6 ( O) chi: 5.2660619594858282E+00 +Atom 7 (Mg) chi: -3.4861593454664330E+00 +Atom 8 (Al) chi: 6.6840362010930421E-01 +Atom 9 ( O) chi: 4.9692457774708485E+00 +Atom 10 ( O) chi: 5.9116727812084982E+00 +Atom 11 (Mg) chi: -4.2907367268870118E+00 +Atom 12 (Mg) chi: -3.8988660382181677E+00 +Atom 13 ( O) chi: 6.5512330551247615E+00 +Atom 14 ( O) chi: 5.8302601295025731E+00 +Atom 15 (Mg) chi: -3.4923546146578706E+00 +Atom 16 (Mg) chi: -3.4867809747735858E+00 +Atom 17 ( O) chi: 5.8674694617750554E+00 +Atom 18 ( O) chi: 5.7405870068201166E+00 +Atom 19 (Mg) chi: -3.6031448157227990E+00 +Atom 20 (Mg) chi: -3.5004912153159169E+00 +Atom 21 ( O) chi: 5.2775018300058703E+00 +Atom 22 ( O) chi: 6.4314341297600333E+00 +Atom 23 (Mg) chi: -4.4876700501504043E+00 +Atom 24 (Mg) chi: -4.7998615859290545E+00 +Atom 25 ( O) chi: 6.5401327645648539E+00 +Atom 26 ( O) chi: 5.8632558531888872E+00 +Atom 27 (Mg) chi: -3.4175621642330523E+00 +Atom 28 (Mg) chi: -3.4980050742065947E+00 +Atom 29 ( O) chi: 5.8551966735372378E+00 +Atom 30 ( O) chi: 5.7166852904692380E+00 +Atom 31 (Mg) chi: -3.5808974806775331E+00 +Atom 32 (Mg) chi: -3.5411489776174192E+00 +Atom 33 ( O) chi: 5.3247006605521410E+00 +Atom 34 ( O) chi: 6.4322826724868118E+00 +Atom 35 (Mg) chi: -4.4235998846028641E+00 +Atom 36 (Mg) chi: -4.1660156257135945E+00 +Atom 37 ( O) chi: 6.5628710973293050E+00 +Atom 38 ( O) chi: 5.8360644388256429E+00 +Atom 39 (Mg) chi: -3.5708549276248043E+00 +Atom 40 (Mg) chi: -3.5215594129527492E+00 +Atom 41 ( O) chi: 5.8023298627956077E+00 +Atom 42 ( O) chi: 5.7537752408224456E+00 +Atom 43 (Mg) chi: -3.6031843191819934E+00 +Atom 44 (Mg) chi: -3.5161275783400030E+00 +Atom 45 ( O) chi: 5.3096134178586478E+00 +Atom 46 ( O) chi: 6.4103316627378835E+00 +Atom 47 (Mg) chi: -4.5542437802533469E+00 +Atom 48 (Mg) chi: -3.9676688564493219E+00 +Atom 49 ( O) chi: 6.5684935472842341E+00 +Atom 50 ( O) chi: 5.8116289137354702E+00 +Atom 51 (Mg) chi: -3.4589974061306217E+00 +Atom 52 (Mg) chi: -3.4684256566210081E+00 +Atom 53 ( O) chi: 5.8271970248814124E+00 +Atom 54 ( O) chi: 5.2775745737712390E+00 +Atom 55 (Mg) chi: -3.5749070493991542E+00 +Atom 56 (Al) chi: 6.7342306621876236E-01 +Atom 57 ( O) chi: 5.0301309146780859E+00 +Atom 58 ( O) chi: 5.9442218541489478E+00 +Atom 59 (Mg) chi: -4.3085588608967562E+00 +Atom 60 (Mg) chi: -4.8118618895029108E+00 +Atom 61 ( O) chi: 6.5580542309623731E+00 +Atom 62 ( O) chi: 5.8349190847249481E+00 +Atom 63 (Mg) chi: -3.5324659410891646E+00 +Atom 64 (Mg) chi: -3.4297967374858267E+00 +Atom 65 ( O) chi: 5.8682403125727571E+00 +Atom 66 ( O) chi: 5.7667036354797911E+00 +Atom 67 (Mg) chi: -3.6264838996261242E+00 +Atom 68 (Mg) chi: -3.5364859063901175E+00 +Atom 69 ( O) chi: 5.2848841737767600E+00 +Atom 70 ( O) chi: 6.4717219058664384E+00 +Atom 71 (Mg) chi: -4.3946134963539176E+00 +Atom 72 (Mg) chi: -4.6037696815167806E+00 +Atom 73 ( O) chi: 6.5454995428437392E+00 +Atom 74 ( O) chi: 5.8223127315015173E+00 +Atom 75 (Mg) chi: -3.5640679639345167E+00 +Atom 76 (Mg) chi: -3.4750667416490018E+00 +Atom 77 ( O) chi: 5.8050483894999729E+00 +Atom 78 ( O) chi: 5.7209828698363863E+00 +Atom 79 (Mg) chi: -3.6723280580058351E+00 +Atom 80 (Mg) chi: -3.5232053932422454E+00 +Atom 81 ( O) chi: 5.3053866270323926E+00 +Atom 82 ( O) chi: 6.4416100961137701E+00 +Atom 83 (Mg) chi: -4.4556221943063052E+00 +Atom 84 (Mg) chi: -4.5809024714890141E+00 +Atom 85 ( O) chi: 6.5537554252177941E+00 +Atom 86 ( O) chi: 5.8203955277093815E+00 +Atom 87 (Mg) chi: -3.5786058360352735E+00 +Atom 88 (Mg) chi: -3.6025063737469205E+00 +Atom 89 ( O) chi: 5.8334652302739372E+00 +Atom 90 ( O) chi: 5.7313759981920951E+00 +Atom 91 (Mg) chi: -3.4969241669483804E+00 +Atom 92 (Mg) chi: -3.4829443065874095E+00 +Atom 93 ( O) chi: 5.3117383291510247E+00 +Atom 94 ( O) chi: 6.4624622333514683E+00 +Atom 95 (Mg) chi: -4.4847097884259872E+00 +Atom 96 (Mg) chi: -4.7340611570538007E+00 +Atom 97 ( O) chi: 6.5109503145771370E+00 +Atom 98 ( O) chi: 5.8054234444657915E+00 +Atom 99 (Mg) chi: -3.5716451643931348E+00 +Atom 100 (Mg) chi: -3.4669664971961276E+00 +Atom 101 ( O) chi: 5.8111647137002898E+00 +Atom 102 ( O) chi: 5.2687535792879316E+00 +Atom 103 (Mg) chi: -3.5579348804215822E+00 +Atom 104 (Al) chi: 6.7594913159251790E-01 +Atom 105 ( O) chi: 4.9614956710561415E+00 +Atom 106 ( O) chi: 5.8714604417998952E+00 +Atom 107 (Mg) chi: -4.2718245878017571E+00 +Atom 108 (Au) chi: 1.2907014243612407E+00 +Atom 109 (Au) chi: 1.2547147095446740E+00 +Solve relative error: 6.19153015E-16 +Atom 0 (Mg) q: 3.8291924061925653E-01 +Atom 1 ( O) q: -3.4428156299665341E-01 +Atom 2 ( O) q: -3.5086580292126851E-01 +Atom 3 (Mg) q: 3.2433687005490347E-01 +Atom 4 (Mg) q: 3.3204727049820898E-01 +Atom 5 ( O) q: -3.4688163791959031E-01 +Atom 6 ( O) q: -3.0572472683900559E-01 +Atom 7 (Mg) q: 3.2528985564654112E-01 +Atom 8 (Al) q: 4.0611938023445521E-01 +Atom 9 ( O) q: -2.8630283769104226E-01 +Atom 10 ( O) q: -3.5957655071713124E-01 +Atom 11 (Mg) q: 3.7753609731287419E-01 +Atom 12 (Mg) q: 3.5591802844379500E-01 +Atom 13 ( O) q: -4.0169249064342727E-01 +Atom 14 ( O) q: -3.4691547806469936E-01 +Atom 15 (Mg) q: 3.2914052387976833E-01 +Atom 16 (Mg) q: 3.2730311340688478E-01 +Atom 17 ( O) q: -3.5093513486162087E-01 +Atom 18 ( O) q: -3.4459782389606863E-01 +Atom 19 (Mg) q: 3.3395169100324523E-01 +Atom 20 (Mg) q: 3.2474904180868053E-01 +Atom 21 ( O) q: -3.0989233562802238E-01 +Atom 22 ( O) q: -3.9852445333057718E-01 +Atom 23 (Mg) q: 3.9163043876072223E-01 +Atom 24 (Mg) q: 4.1777879320476413E-01 +Atom 25 ( O) q: -4.0097762724649699E-01 +Atom 26 ( O) q: -3.4828423145469906E-01 +Atom 27 (Mg) q: 3.2454737976948755E-01 +Atom 28 (Mg) q: 3.2875417706283000E-01 +Atom 29 ( O) q: -3.4883507746559250E-01 +Atom 30 ( O) q: -3.4040606525743328E-01 +Atom 31 (Mg) q: 3.3235814987891393E-01 +Atom 32 (Mg) q: 3.2842388397732730E-01 +Atom 33 ( O) q: -3.1247489207792084E-01 +Atom 34 ( O) q: -3.9718514714947045E-01 +Atom 35 (Mg) q: 3.8725258795124762E-01 +Atom 36 (Mg) q: 3.7342003398233831E-01 +Atom 37 ( O) q: -4.0112209845641089E-01 +Atom 38 ( O) q: -3.4610575012682820E-01 +Atom 39 (Mg) q: 3.3444687859953010E-01 +Atom 40 (Mg) q: 3.2977286773217079E-01 +Atom 41 ( O) q: -3.4517785256341482E-01 +Atom 42 ( O) q: -3.4554638801648696E-01 +Atom 43 (Mg) q: 3.3382590130835504E-01 +Atom 44 (Mg) q: 3.2671030857881539E-01 +Atom 45 ( O) q: -3.1121445409967080E-01 +Atom 46 ( O) q: -3.9549490315911745E-01 +Atom 47 (Mg) q: 3.9618401154005384E-01 +Atom 48 (Mg) q: 3.6065557836492707E-01 +Atom 49 ( O) q: -4.0283363399652794E-01 +Atom 50 ( O) q: -3.4540454100172940E-01 +Atom 51 (Mg) q: 3.2682977765946147E-01 +Atom 52 (Mg) q: 3.2614167936219646E-01 +Atom 53 ( O) q: -3.4704518542992951E-01 +Atom 54 ( O) q: -3.0651620021158088E-01 +Atom 55 (Mg) q: 3.3142205106456285E-01 +Atom 56 (Al) q: 4.0981307620742680E-01 +Atom 57 ( O) q: -2.9091958147245911E-01 +Atom 58 ( O) q: -3.6216384625985165E-01 +Atom 59 (Mg) q: 3.7810321218398363E-01 +Atom 60 (Mg) q: 4.1791251306477228E-01 +Atom 61 ( O) q: -4.0228298247337763E-01 +Atom 62 ( O) q: -3.4712093400918431E-01 +Atom 63 (Mg) q: 3.3249607431034101E-01 +Atom 64 (Mg) q: 3.2413149036707861E-01 +Atom 65 ( O) q: -3.4992251769580884E-01 +Atom 66 ( O) q: -3.4540108561664140E-01 +Atom 67 (Mg) q: 3.3480445647613249E-01 +Atom 68 (Mg) q: 3.2813653471690885E-01 +Atom 69 ( O) q: -3.1044009306062004E-01 +Atom 70 ( O) q: -4.0152383538759395E-01 +Atom 71 (Mg) q: 3.8461825101443542E-01 +Atom 72 (Mg) q: 4.0434089461753853E-01 +Atom 73 ( O) q: -4.0269081201368068E-01 +Atom 74 ( O) q: -3.4644736886291427E-01 +Atom 75 (Mg) q: 3.3391498829207378E-01 +Atom 76 (Mg) q: 3.2637464521159698E-01 +Atom 77 ( O) q: -3.4526722283733730E-01 +Atom 78 ( O) q: -3.4317538266324116E-01 +Atom 79 (Mg) q: 3.3859570914612275E-01 +Atom 80 (Mg) q: 3.2717406973233076E-01 +Atom 81 ( O) q: -3.1199799110455384E-01 +Atom 82 ( O) q: -3.9787972466062677E-01 +Atom 83 (Mg) q: 3.8944129327761023E-01 +Atom 84 (Mg) q: 4.0293056065045130E-01 +Atom 85 ( O) q: -4.0308428555845843E-01 +Atom 86 ( O) q: -3.4610510814460854E-01 +Atom 87 (Mg) q: 3.3563369794527187E-01 +Atom 88 (Mg) q: 3.3577567445494227E-01 +Atom 89 ( O) q: -3.4632024265923089E-01 +Atom 90 ( O) q: -3.4272129620502212E-01 +Atom 91 (Mg) q: 3.2658585338481128E-01 +Atom 92 (Mg) q: 3.2446795575973625E-01 +Atom 93 ( O) q: -3.1027087421689914E-01 +Atom 94 ( O) q: -4.0224397193198974E-01 +Atom 95 (Mg) q: 3.9141809039880648E-01 +Atom 96 (Mg) q: 4.1163259599154606E-01 +Atom 97 ( O) q: -3.9861261294319328E-01 +Atom 98 ( O) q: -3.4426097778309650E-01 +Atom 99 (Mg) q: 3.3507591789797203E-01 +Atom 100 (Mg) q: 3.2599946771409777E-01 +Atom 101 ( O) q: -3.4707768329649691E-01 +Atom 102 ( O) q: -3.0688777105113402E-01 +Atom 103 (Mg) q: 3.3018690623164043E-01 +Atom 104 (Al) q: 4.0123726733194143E-01 +Atom 105 ( O) q: -2.8677889278053709E-01 +Atom 106 ( O) q: -3.5646759316313670E-01 +Atom 107 (Mg) q: 3.7555739662669552E-01 +Atom 108 (Au) q: 3.6996649330713637E-02 +Atom 109 (Au) q: -1.4394128296917899E-01 +Total charge: 5.60662627E-15 (ref: 0.00000000E+00) +Electrostatic energy: 4.08233883E-01 +Atom 0 (Mg) energy: -3.5306648729971357E-04 +Atom 1 ( O) energy: 1.2011124569952153E-02 +Atom 2 ( O) energy: -1.9164370232355760E-02 +Atom 3 (Mg) energy: 1.5764732153250045E-03 +Atom 4 (Mg) energy: -7.0574941340381878E-03 +Atom 5 ( O) energy: -1.2130721004984524E-02 +Atom 6 ( O) energy: -5.2043518566661506E-03 +Atom 7 (Mg) energy: -3.1099378715128759E-04 +Atom 8 (Al) energy: 6.2427077930241742E-03 +Atom 9 ( O) energy: -4.1663765274909420E-02 +Atom 10 ( O) energy: 1.7333844390902714E-02 +Atom 11 (Mg) energy: -4.7608150660540319E-03 +Atom 12 (Mg) energy: 1.8768673338991643E-03 +Atom 13 ( O) energy: 1.6586029661319335E-02 +Atom 14 ( O) energy: -7.4908802219773862E-03 +Atom 15 (Mg) energy: -2.4293460883379730E-03 +Atom 16 (Mg) energy: -2.7159565415452152E-03 +Atom 17 ( O) energy: -1.7709489057617489E-02 +Atom 18 ( O) energy: -8.5934922995346275E-03 +Atom 19 (Mg) energy: 2.3067844539601326E-04 +Atom 20 (Mg) energy: -1.2615448958125074E-03 +Atom 21 ( O) energy: -9.2697208880838378E-03 +Atom 22 ( O) energy: 2.3515380247387307E-02 +Atom 23 (Mg) energy: -2.4241154275224819E-03 +Atom 24 (Mg) energy: -1.5083617201388736E-03 +Atom 25 ( O) energy: 2.0020917566614532E-02 +Atom 26 ( O) energy: -1.5744655008551794E-02 +Atom 27 (Mg) energy: 1.6651170481623619E-03 +Atom 28 (Mg) energy: -3.2499004822435455E-03 +Atom 29 ( O) energy: -1.2979299988982618E-02 +Atom 30 ( O) energy: -1.2519496114410944E-03 +Atom 31 (Mg) energy: 9.6107561683300181E-04 +Atom 32 (Mg) energy: -5.6536750896829750E-03 +Atom 33 ( O) energy: -1.4913144387836502E-02 +Atom 34 ( O) energy: 2.5714411015726163E-02 +Atom 35 (Mg) energy: 1.8897361835349714E-04 +Atom 36 (Mg) energy: 4.7852101874933748E-03 +Atom 37 ( O) energy: 1.3588221738423001E-02 +Atom 38 ( O) energy: -9.2188146071371657E-03 +Atom 39 (Mg) energy: -7.8076140914882745E-03 +Atom 40 (Mg) energy: -4.3471680620307280E-03 +Atom 41 ( O) energy: -3.3040512191749027E-03 +Atom 42 ( O) energy: -8.0211596776273708E-03 +Atom 43 (Mg) energy: -1.1662032972664018E-03 +Atom 44 (Mg) energy: -4.6766283051142624E-03 +Atom 45 ( O) energy: -2.8795238707049198E-03 +Atom 46 ( O) energy: 2.8635270238185323E-02 +Atom 47 (Mg) energy: -5.4283660994366382E-03 +Atom 48 (Mg) energy: 9.4997649318141232E-04 +Atom 49 ( O) energy: 1.8615171991549634E-02 +Atom 50 ( O) energy: -6.2189378625835123E-03 +Atom 51 (Mg) energy: -1.1355184221426944E-03 +Atom 52 (Mg) energy: -1.8483125625634068E-03 +Atom 53 ( O) energy: -9.1991455938509881E-03 +Atom 54 ( O) energy: -1.3844885662055523E-02 +Atom 55 (Mg) energy: -7.4648248425541151E-03 +Atom 56 (Al) energy: 6.3273739933499343E-03 +Atom 57 ( O) energy: -3.9492484431230712E-02 +Atom 58 ( O) energy: 2.1303997353301046E-02 +Atom 59 (Mg) energy: -3.3757320465966374E-03 +Atom 60 (Mg) energy: -8.5057538235293502E-04 +Atom 61 ( O) energy: 1.7957224932490357E-02 +Atom 62 ( O) energy: -8.2800360257526406E-03 +Atom 63 (Mg) energy: -5.8723590946241910E-03 +Atom 64 (Mg) energy: 6.7196974580121908E-04 +Atom 65 ( O) energy: -1.7363234756674700E-02 +Atom 66 ( O) energy: -6.3604201762970658E-03 +Atom 67 (Mg) energy: -2.8879930537069817E-03 +Atom 68 (Mg) energy: -3.1035899503603220E-03 +Atom 69 ( O) energy: -6.3519392713309308E-03 +Atom 70 ( O) energy: 1.8620005644678167E-02 +Atom 71 (Mg) energy: 1.1034961599894148E-03 +Atom 72 (Mg) energy: 2.8694127536331281E-03 +Atom 73 ( O) energy: 1.6968587155689524E-02 +Atom 74 ( O) energy: -7.4103492706393825E-03 +Atom 75 (Mg) energy: -7.6684356695419110E-03 +Atom 76 (Mg) energy: -2.2782242959479768E-03 +Atom 77 ( O) energy: -2.7515332944506310E-03 +Atom 78 ( O) energy: -3.8630421680991012E-03 +Atom 79 (Mg) energy: -5.3099552878572449E-03 +Atom 80 (Mg) energy: -3.9793061792875468E-03 +Atom 81 ( O) energy: -1.1192624552567060E-02 +Atom 82 ( O) energy: 2.1714259506234651E-02 +Atom 83 (Mg) energy: -4.7118783448088855E-04 +Atom 84 (Mg) energy: 3.8604027113572515E-03 +Atom 85 ( O) energy: 1.6949462333068821E-02 +Atom 86 ( O) energy: -7.9571731595230177E-03 +Atom 87 (Mg) energy: -8.2596643421520115E-03 +Atom 88 (Mg) energy: -9.5947765157365847E-03 +Atom 89 ( O) energy: -1.0094524285611028E-02 +Atom 90 ( O) energy: -1.8511402493176510E-03 +Atom 91 (Mg) energy: 6.3240721475634632E-03 +Atom 92 (Mg) energy: -2.0177504192520068E-03 +Atom 93 ( O) energy: -8.7150076986833580E-03 +Atom 94 ( O) energy: 2.2780664151275942E-02 +Atom 95 (Mg) energy: -3.9014330395953836E-03 +Atom 96 (Mg) energy: -3.0417237892393870E-03 +Atom 97 ( O) energy: 2.1764211494339769E-02 +Atom 98 ( O) energy: -1.3603858072088471E-03 +Atom 99 (Mg) energy: -8.1010102592692715E-03 +Atom 100 (Mg) energy: -1.7035496176978377E-03 +Atom 101 ( O) energy: -3.9991600201236266E-03 +Atom 102 ( O) energy: -1.3274925594007586E-02 +Atom 103 (Mg) energy: -5.3423755365916269E-03 +Atom 104 (Al) energy: 6.8986603190720544E-03 +Atom 105 ( O) energy: -3.7392069057785610E-02 +Atom 106 ( O) energy: 2.0779141742593210E-02 +Atom 107 (Mg) energy: -3.9823156164951797E-03 +Atom 108 (Au) energy: -1.5183474009272807E-02 +Atom 109 (Au) energy: 1.0136198679190911E-03 +TIMING NeighList only: 0.12 seconds. ------------------------------------------------------------------------------- -NNP energy: -5.43959812E+04 +NNP energy: -5.43957006E+04 NNP forces: - 1 Mg 6.39423133E-03 7.32060748E-03 -6.05651761E-03 - 2 O -3.23061935E-03 -6.92764225E-03 -8.20603971E-04 - 3 O -1.01766807E-02 1.28787861E-03 1.05573939E-02 - 4 Mg -4.81585380E-03 -1.09814599E-02 -8.33908452E-03 - 5 Mg 8.62096686E-03 -2.20533073E-04 -2.58403648E-02 - 6 O -5.16387838E-04 -4.79952667E-03 1.62458427E-02 - 7 O -9.00577315E-03 6.51328281E-04 2.20751287E-02 - 8 Mg 2.31571506E-03 5.41752132E-03 -1.60095291E-02 - 9 Al -1.28949291E-03 -2.02818155E-04 1.35824784E-02 - 10 O 3.37441506E-03 -4.59405664E-03 -6.48198676E-03 - 11 O -3.16686615E-04 2.14431794E-03 -2.47385255E-02 - 12 Mg 1.39632363E-03 -1.54623105E-04 1.46548852E-02 - 13 Mg 4.30610313E-06 1.80264531E-03 -9.75990625E-03 - 14 O -4.33128130E-03 6.89677776E-03 5.57932813E-03 - 15 O -3.20954465E-03 1.92286142E-03 1.22729909E-02 - 16 Mg -9.01816732E-03 8.31006232E-03 -1.53935308E-02 - 17 Mg 3.05427445E-03 2.61955234E-03 -8.08733986E-03 - 18 O -3.09420903E-03 -4.82049131E-03 1.49485385E-02 - 19 O 6.18102710E-04 -3.79711031E-03 6.51346014E-03 - 20 Mg 1.77597909E-03 1.75053929E-04 -1.92036608E-02 - 21 Mg 2.71721776E-03 -3.46614799E-03 3.93736612E-03 - 22 O 6.92339103E-03 -1.36732671E-02 -5.68875721E-03 - 23 O 2.06569990E-04 6.84898859E-03 -6.74254662E-03 - 24 Mg -1.29205971E-03 3.84683353E-03 1.18463818E-02 - 25 Mg 4.57047124E-03 -5.06288001E-03 4.44710526E-03 - 26 O -9.80266870E-03 -6.50509471E-03 -9.00304400E-04 - 27 O -8.72563752E-04 -3.83199625E-03 8.25215531E-03 - 28 Mg -7.31469501E-03 4.65844401E-03 -1.14611174E-02 - 29 Mg 9.82719717E-03 -1.77809786E-03 -1.62714538E-02 - 30 O -8.33085831E-03 6.94355497E-03 1.43705082E-02 - 31 O -3.59263527E-03 8.67024761E-03 9.74507815E-03 - 32 Mg 1.38493963E-02 -8.88000348E-04 -1.12079030E-02 - 33 Mg 4.73758045E-03 5.16499399E-04 2.70842622E-03 - 34 O -1.60006007E-02 1.30673493E-02 -5.70383277E-03 - 35 O 4.25952534E-03 -5.53290079E-03 -6.05195092E-03 - 36 Mg -2.60840454E-03 -7.37948378E-03 9.74611796E-03 - 37 Mg -4.92889722E-03 4.89162381E-03 -7.66229630E-03 - 38 O 2.78244753E-03 -2.78421405E-04 5.85693186E-03 - 39 O 8.98622082E-03 5.42365042E-03 1.53340723E-02 - 40 Mg -2.73560060E-03 4.17674287E-04 -1.72005956E-02 - 41 Mg 2.75820923E-03 -4.27463516E-03 -8.69560209E-03 - 42 O 4.19249773E-03 5.81976529E-03 6.87627691E-03 - 43 O -2.24117755E-03 -6.92440110E-04 1.14036550E-02 - 44 Mg 3.77837975E-03 -2.29545900E-03 -9.76047839E-03 - 45 Mg -4.89397137E-03 -3.15437638E-03 -1.31216585E-03 - 46 O -1.19282031E-02 1.26087515E-02 -4.16689018E-03 - 47 O 9.68106876E-03 7.66647318E-03 -5.11521910E-03 - 48 Mg -2.46467338E-03 -1.42746626E-03 9.17296455E-03 - 49 Mg 6.34988865E-03 2.33056442E-03 -7.89073515E-03 - 50 O -2.78076205E-03 5.37512039E-03 2.00430171E-04 - 51 O 3.24785305E-03 -1.37915296E-03 1.06080847E-02 - 52 Mg -6.66337414E-03 9.82202452E-06 -6.53293721E-03 - 53 Mg -6.86051109E-03 2.09694924E-03 -1.15324940E-02 - 54 O 6.14633576E-03 -2.05023234E-03 1.54249335E-02 - 55 O 5.50249762E-03 2.01428685E-03 2.59614020E-02 - 56 Mg -1.07641810E-03 2.01156390E-03 -1.09992639E-02 - 57 Al 2.80099025E-03 5.06412882E-03 1.29799122E-02 - 58 O 6.33954899E-04 -1.54856294E-03 -1.10038405E-02 - 59 O 1.03260891E-04 -6.96967809E-03 -2.37365087E-02 - 60 Mg -1.64963906E-03 -3.23785750E-03 1.24508510E-02 - 61 Mg 8.37840048E-03 -3.84232531E-04 6.82330893E-03 - 62 O 6.97931099E-03 -1.23497674E-02 -3.26070156E-04 - 63 O 6.94666050E-03 1.12688190E-03 3.98369621E-03 - 64 Mg -1.26136665E-03 6.10059165E-04 -7.67909988E-03 - 65 Mg -3.25483825E-03 1.06898541E-03 -5.24072805E-03 - 66 O -5.95857698E-03 -5.79598355E-04 1.28538073E-02 - 67 O 1.51300877E-03 -7.01365322E-03 1.04778424E-02 - 68 Mg -3.01433381E-03 1.65397335E-03 -1.49661067E-02 - 69 Mg -2.36100931E-03 7.66893953E-06 6.96587293E-03 - 70 O 1.13312635E-02 -1.19322201E-02 -1.28058405E-02 - 71 O -1.82292044E-03 1.44391421E-03 -1.27919305E-02 - 72 Mg 4.10022834E-04 2.69499193E-03 1.47665217E-02 - 73 Mg -1.33564179E-03 6.26397784E-04 -5.38538242E-03 - 74 O -6.36065623E-04 -3.79404095E-03 8.85838749E-03 - 75 O 2.20144096E-03 1.18326858E-03 1.49867004E-02 - 76 Mg 4.48529239E-03 -2.16071141E-03 -1.23058154E-02 - 77 Mg -2.90252557E-03 -6.74554158E-03 -1.48990413E-02 - 78 O -1.20276023E-03 -5.71129447E-06 1.43634291E-02 - 79 O 4.30709760E-03 -2.58900875E-05 9.98076501E-03 - 80 Mg 3.70164396E-04 1.23422637E-03 -8.87163072E-03 - 81 Mg -3.96042322E-04 9.13916578E-04 4.24796088E-03 - 82 O 1.06252655E-02 -1.47970393E-02 -1.19494932E-02 - 83 O -2.43231356E-03 7.29988184E-03 -7.06508001E-03 - 84 Mg -2.73973602E-03 -3.73722600E-03 1.14327244E-02 - 85 Mg 4.85399242E-04 -1.94778684E-03 -6.19239319E-03 - 86 O -1.95661079E-03 9.37917020E-03 6.02781244E-03 - 87 O 4.29459813E-03 -2.42902721E-03 1.84047490E-02 - 88 Mg 5.10474575E-03 -4.18022239E-03 -9.12208172E-03 - 89 Mg 1.73738377E-03 3.70133356E-03 -1.24894944E-02 - 90 O -8.00521122E-03 2.72694862E-03 2.26579225E-03 - 91 O -1.09387573E-02 -4.52432398E-03 1.79290661E-03 - 92 Mg 7.28004739E-03 -4.12702161E-03 -1.01984073E-02 - 93 Mg -1.98151123E-03 -9.60651849E-05 7.30385971E-03 - 94 O -8.78829722E-03 1.82403228E-02 -4.17695142E-03 - 95 O 6.38091278E-04 -1.82141385E-03 -5.20683810E-03 - 96 Mg 6.47306716E-04 -4.43565265E-03 8.19181660E-03 - 97 Mg -2.99243349E-03 -2.49706638E-04 -1.40032239E-04 - 98 O -8.85332521E-04 -2.41858418E-03 6.40811664E-03 - 99 O 2.74753716E-03 4.63567179E-03 6.01821806E-04 - 100 Mg 5.38427573E-03 -4.55153814E-04 -1.05854973E-02 - 101 Mg -2.65355985E-03 -1.88519869E-04 -1.16091474E-02 - 102 O -7.43906691E-04 3.44254685E-03 1.56652363E-02 - 103 O -4.47241587E-04 3.30581729E-03 2.37001452E-02 - 104 Mg 1.33214170E-03 1.84264033E-03 -1.27804332E-02 - 105 Al -4.27209328E-03 -5.48516882E-03 1.36217133E-02 - 106 O -2.83595815E-03 7.53670957E-04 -5.35564665E-03 - 107 O -9.18393432E-04 -6.38710301E-04 -2.15761741E-02 - 108 Mg 4.41456605E-03 6.38271048E-03 1.33944181E-02 - 109 Au 3.61282700E-04 -3.89789175E-03 5.02612114E-02 - 110 Au 1.95275661E-04 -7.60603384E-04 -4.10460569E-02 + 1 Mg 7.10425225E-03 7.23303252E-03 -6.86853935E-03 + 2 O -4.41454164E-03 -6.72599643E-03 -6.14130017E-03 + 3 O -1.12625552E-02 2.13925692E-03 1.06543320E-02 + 4 Mg -4.28973119E-03 -1.22716691E-02 -9.67807600E-03 + 5 Mg 1.05139184E-02 6.21273327E-04 -2.34752995E-02 + 6 O -1.08953233E-03 -4.32869744E-03 1.52649626E-02 + 7 O -9.71745799E-03 1.18637765E-03 2.06566891E-02 + 8 Mg 2.60542917E-03 5.61099277E-03 -1.44839186E-02 + 9 Al -2.60553003E-04 -1.46523623E-03 1.77180003E-02 + 10 O 3.53888309E-03 -3.85731407E-03 -8.27543639E-03 + 11 O -4.39536530E-04 2.06346246E-03 -2.51523411E-02 + 12 Mg 1.56921048E-03 -6.27840403E-04 1.35689773E-02 + 13 Mg 3.57033437E-04 2.55553203E-03 -1.14721434E-02 + 14 O -3.97564075E-03 5.82591293E-03 7.24248907E-03 + 15 O -2.78667425E-03 1.29965391E-03 1.20013622E-02 + 16 Mg -1.02854837E-02 9.63230956E-03 -1.83554412E-02 + 17 Mg 2.65791975E-03 2.65769410E-03 -6.28684330E-03 + 18 O -2.41404814E-03 -5.59641494E-03 1.27271625E-02 + 19 O 8.13980446E-04 -3.97057378E-03 5.78872263E-03 + 20 Mg 2.18565722E-03 1.30727121E-03 -1.67593994E-02 + 21 Mg 2.78568748E-03 -3.72992446E-03 6.62965366E-03 + 22 O 6.72790934E-03 -1.48040060E-02 -6.82357490E-03 + 23 O 1.19657452E-03 5.92875843E-03 -7.93081000E-03 + 24 Mg -1.60149584E-03 4.52397506E-03 1.14925690E-02 + 25 Mg 5.12708440E-03 -4.88165793E-03 3.42793429E-03 + 26 O -1.00012534E-02 -5.61455063E-03 2.92901755E-04 + 27 O 2.49278606E-05 -3.98054708E-03 8.98638721E-03 + 28 Mg -7.71005918E-03 4.68739984E-03 -1.35238269E-02 + 29 Mg 9.82637399E-03 -2.71292374E-03 -1.42604615E-02 + 30 O -8.72816092E-03 7.28139364E-03 1.28506071E-02 + 31 O -3.72941953E-03 8.81287616E-03 8.93562016E-03 + 32 Mg 1.25246539E-02 -1.98175070E-03 -8.91809339E-03 + 33 Mg 3.88919351E-03 1.11214085E-03 4.12755526E-03 + 34 O -1.59082962E-02 1.39105549E-02 -7.15334448E-03 + 35 O 2.69824040E-03 -4.34451125E-03 -7.32831875E-03 + 36 Mg -2.84647209E-03 -7.55228744E-03 8.95180842E-03 + 37 Mg -4.64166808E-03 5.62236341E-03 -8.83471331E-03 + 38 O 2.23445368E-03 -4.41021646E-04 8.54983859E-03 + 39 O 9.34329844E-03 5.96911856E-03 1.51624123E-02 + 40 Mg -3.60229044E-03 -1.94050421E-04 -2.00706560E-02 + 41 Mg 1.91805442E-03 -4.16784125E-03 -8.19206477E-03 + 42 O 4.94986545E-03 5.46311653E-03 5.11989896E-03 + 43 O -1.08328517E-03 -1.29542836E-03 1.03491518E-02 + 44 Mg 3.45481414E-03 -3.60505251E-04 -7.19669662E-03 + 45 Mg -5.64612294E-03 -2.89249938E-03 1.32659322E-03 + 46 O -1.28065215E-02 1.32156109E-02 -6.06181421E-03 + 47 O 8.73568667E-03 8.79727327E-03 -5.86877423E-03 + 48 Mg -2.43142007E-03 -2.52916884E-03 8.86138149E-03 + 49 Mg 7.51659815E-03 2.27599440E-03 -9.56954689E-03 + 50 O -2.71964624E-03 6.57605668E-03 2.30462867E-03 + 51 O 3.20616154E-03 -3.99597382E-04 1.08309143E-02 + 52 Mg -6.39833086E-03 7.89129516E-04 -8.63685495E-03 + 53 Mg -7.15304211E-03 1.11664262E-03 -8.33380295E-03 + 54 O 5.06863957E-03 -2.51682518E-03 1.32876807E-02 + 55 O 5.12400726E-03 1.92812539E-03 2.52356787E-02 + 56 Mg -1.09628317E-03 1.70842853E-03 -8.76142049E-03 + 57 Al 3.36293130E-03 4.38520348E-03 1.57544454E-02 + 58 O 5.80628213E-04 -1.84530558E-03 -1.17781688E-02 + 59 O 2.75869386E-04 -6.59784430E-03 -2.49715106E-02 + 60 Mg -1.93626412E-03 -2.99250367E-03 1.16999065E-02 + 61 Mg 8.73347590E-03 -3.74472863E-04 6.07861482E-03 + 62 O 7.00595923E-03 -1.35108854E-02 8.29944255E-04 + 63 O 6.83470447E-03 -3.47939157E-04 4.14231183E-03 + 64 Mg -1.66052227E-03 6.04453682E-04 -9.59849869E-03 + 65 Mg -3.08289800E-03 1.99166717E-03 -2.77791212E-03 + 66 O -5.17801301E-03 2.84783788E-04 1.23383451E-02 + 67 O 2.08687744E-03 -6.70774191E-03 9.30744191E-03 + 68 Mg -3.10259108E-03 1.49167410E-04 -1.30312635E-02 + 69 Mg -2.32281556E-03 -3.41526781E-04 8.89588043E-03 + 70 O 1.14034490E-02 -1.17403463E-02 -1.49771805E-02 + 71 O -4.96127990E-04 4.03082718E-04 -1.33608427E-02 + 72 Mg 4.04845282E-04 3.41381907E-03 1.41014657E-02 + 73 Mg -2.30173629E-03 6.48328047E-04 -8.47349398E-03 + 74 O 9.93068196E-04 -4.42606439E-03 1.11723727E-02 + 75 O 2.98106683E-03 2.03221895E-03 1.66353204E-02 + 76 Mg 4.73563021E-03 -1.93127558E-03 -1.41393431E-02 + 77 Mg -3.89391202E-03 -6.36023801E-03 -1.34367920E-02 + 78 O -1.34535256E-03 -1.48747511E-03 1.23697405E-02 + 79 O 3.70494670E-03 -3.33087829E-04 7.95835191E-03 + 80 Mg 3.83546664E-04 1.19453556E-03 -6.53506654E-03 + 81 Mg -1.40742745E-06 6.18037098E-04 7.61771370E-03 + 82 O 1.09851703E-02 -1.43228780E-02 -1.38336258E-02 + 83 O -1.18020465E-03 5.76220741E-03 -8.37057644E-03 + 84 Mg -2.99536087E-03 -4.35564787E-03 1.09724860E-02 + 85 Mg -6.75065484E-04 -2.53069392E-03 -9.26415609E-03 + 86 O -2.61885324E-03 9.62440983E-03 7.40987161E-03 + 87 O 3.89993309E-03 -3.55583619E-03 1.90008130E-02 + 88 Mg 5.76744195E-03 -2.91670735E-03 -9.79455520E-03 + 89 Mg 2.52144091E-03 4.74247108E-03 -1.00264667E-02 + 90 O -7.64664449E-03 2.04291932E-03 3.71541816E-04 + 91 O -1.10178336E-02 -5.37284302E-03 9.39987081E-04 + 92 Mg 6.85353196E-03 -2.44355684E-03 -8.43264187E-03 + 93 Mg -2.28703414E-03 4.49217404E-04 8.81849763E-03 + 94 O -9.16481192E-03 1.82632158E-02 -5.32763997E-03 + 95 O -3.01477964E-04 -9.33960872E-04 -5.34738784E-03 + 96 Mg 1.23135787E-03 -3.77087941E-03 7.51382370E-03 + 97 Mg -3.25338669E-03 1.30725813E-04 2.60603034E-04 + 98 O -1.04118047E-03 -2.17535863E-03 7.63412552E-03 + 99 O 2.04928188E-03 4.88596890E-03 7.57398620E-04 + 100 Mg 5.89273178E-03 -2.07196999E-03 -1.39012033E-02 + 101 Mg -2.64447376E-03 -1.65546313E-03 -9.68957586E-03 + 102 O -1.27832854E-03 5.56039889E-03 1.42100411E-02 + 103 O -1.20599735E-03 4.60050515E-03 2.24287298E-02 + 104 Mg 2.85411439E-03 3.64391132E-04 -9.28160499E-03 + 105 Al -2.19854005E-03 -6.38546073E-03 1.73249204E-02 + 106 O -3.27334787E-03 1.02776112E-03 -6.47533485E-03 + 107 O -1.06381624E-03 -5.89232990E-04 -2.24115017E-02 + 108 Mg 4.38027657E-03 6.28513970E-03 1.20825225E-02 + 109 Au 4.16927774E-04 -5.33065664E-03 5.47950182E-02 + 110 Au 1.69803883E-04 -6.65664739E-04 -3.61182925E-02 ------------------------------------------------------------------------------- Writing output files... - energy.out diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/output.data b/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/output.data index 66fa94ac96..0206dd8953 100644 --- a/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/output.data +++ b/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/output.data @@ -3,116 +3,116 @@ comment lattice 1.7097166001000002E+01 0.0000000000000000E+00 0.0000000000000000E+00 lattice 0.0000000000000000E+00 1.7097166001000002E+01 0.0000000000000000E+00 lattice 0.0000000000000000E+00 0.0000000000000000E+00 5.0000000000999997E+01 -atom 1.7077390207502003E+01 1.7033133769712002E+01 2.0026111118999999E+01 Mg 3.8754642084255575E-01 0.0000000000000000E+00 6.3942313339620327E-03 7.3206074844131882E-03 -6.0565176078328136E-03 -atom 2.8784590472999998E+00 2.8904829958000002E+00 2.0053576907000000E+01 O -3.4528810200548204E-01 0.0000000000000000E+00 -3.2306193528618293E-03 -6.9276422476217013E-03 -8.2060397144895214E-04 -atom 7.2652159692999999E-02 1.7080954778737002E+01 2.4043132172000000E+01 O -3.4860533563947832E-01 0.0000000000000000E+00 -1.0176680709961803E-02 1.2878786082081777E-03 1.0557393925095958E-02 -atom 2.8780260733000000E+00 2.8998185634999998E+00 2.4032640394000001E+01 Mg 3.2634463055506957E-01 0.0000000000000000E+00 -4.8158538034540517E-03 -1.0981459910903400E-02 -8.3390845236406014E-03 -atom 1.7040370588769001E+01 1.7074725410399001E+01 2.8111288945999998E+01 Mg 3.3576105473125495E-01 0.0000000000000000E+00 8.6209668605630695E-03 -2.2053307298718980E-04 -2.5840364844514116E-02 -atom 2.8421666140000004E+00 2.8834652149000006E+00 2.8032859288999997E+01 O -3.4753171949426154E-01 0.0000000000000000E+00 -5.1638783769050907E-04 -4.7995266676887291E-03 1.6245842665764884E-02 -atom 6.5214500558000016E-02 1.7058420249857001E+01 3.2113867333000002E+01 O -3.0657037775413065E-01 0.0000000000000000E+00 -9.0057731489624430E-03 6.5132828095130612E-04 2.2075128688563626E-02 -atom 2.8332198764000003E+00 2.7977822229000000E+00 3.2113907679000000E+01 Mg 3.2774522450614285E-01 0.0000000000000000E+00 2.3157150555108497E-03 5.4175213160863383E-03 -1.6009529101015569E-02 -atom 1.9864553928000000E-02 1.0486013922000000E-02 3.6088078099000001E+01 Al 4.0857576607023249E-01 0.0000000000000000E+00 -1.2894929079331687E-03 -2.0281815521606874E-04 1.3582478438459895E-02 -atom 2.7981764574999999E+00 2.8796998035999999E+00 3.6124511960000000E+01 O -2.8627853495590944E-01 0.0000000000000000E+00 3.3744150620910397E-03 -4.5940566421876546E-03 -6.4819867630420570E-03 -atom 1.7088713823570803E+01 1.7074561363286001E+01 4.0153894391000001E+01 O -3.6097782603223655E-01 0.0000000000000000E+00 -3.1668661522976454E-04 2.1443179405676786E-03 -2.4738525509958781E-02 -atom 2.8234702698000000E+00 2.8619477365999999E+00 4.0124676317000002E+01 Mg 3.7857852312990498E-01 0.0000000000000000E+00 1.3963236327604722E-03 -1.5462310454544121E-04 1.4654885156799259E-02 -atom 1.7084046370454001E+01 5.6888413584000004E+00 2.0013899747000000E+01 Mg 3.5891096237146025E-01 0.0000000000000000E+00 4.3061031345619757E-06 1.8026453060241716E-03 -9.7599062538725103E-03 -atom 2.8848335277000001E+00 8.5308909416999992E+00 1.9989943256000000E+01 O -4.0137374055117492E-01 0.0000000000000000E+00 -4.3312813035470835E-03 6.8967777611760490E-03 5.5793281315853448E-03 -atom 1.8241298201000001E-02 5.6837552365000006E+00 2.4026099825999999E+01 O -3.4467467099447713E-01 0.0000000000000000E+00 -3.2095446521978616E-03 1.9228614235522327E-03 1.2272990859988375E-02 -atom 2.9361062157000006E+00 8.4795591997000006E+00 2.4082757439000002E+01 Mg 3.3189632409581771E-01 0.0000000000000000E+00 -9.0181673196953627E-03 8.3100623166869735E-03 -1.5393530826063146E-02 -atom 1.6188356579000002E-02 5.6698041264999999E+00 2.8051270020000000E+01 Mg 3.3021747203789542E-01 0.0000000000000000E+00 3.0542744473375798E-03 2.6195523397348243E-03 -8.0873398625815694E-03 -atom 2.8977599905000000E+00 8.5660735577999993E+00 2.8036115495000001E+01 O -3.4939141249589095E-01 0.0000000000000000E+00 -3.0942090285027467E-03 -4.8204913098725596E-03 1.4948538524315318E-02 -atom 9.8433937020000009E-04 5.6927154290000006E+00 3.2118501962000003E+01 O -3.4292265457333765E-01 0.0000000000000000E+00 6.1810270977855346E-04 -3.7971103074195631E-03 6.5134601449803285E-03 -atom 2.8073628502000005E+00 8.5498039808000019E+00 3.2128399704000003E+01 Mg 3.3581725601177626E-01 0.0000000000000000E+00 1.7759790865310527E-03 1.7505392858426286E-04 -1.9203660772195152E-02 -atom 1.7046169666499001E+01 5.7492786883000013E+00 3.6121753734000002E+01 Mg 3.2644652711420297E-01 0.0000000000000000E+00 2.7172177615027910E-03 -3.4661479873400233E-03 3.9373661164827552E-03 -atom 2.9059518581000003E+00 8.5723518133999992E+00 3.6118083753999997E+01 O -3.0978566214403114E-01 0.0000000000000000E+00 6.9233910316604174E-03 -1.3673267062983474E-02 -5.6887572122473716E-03 -atom 5.2199900982999997E-04 5.6455106974000007E+00 4.0180597257999999E+01 O -4.0090241352474548E-01 0.0000000000000000E+00 2.0656998950018007E-04 6.8489885948872743E-03 -6.7425466236517287E-03 -atom 2.8610732470000007E+00 8.5614353198999993E+00 4.0139419523999997E+01 Mg 3.9212503290115058E-01 0.0000000000000000E+00 -1.2920597065602430E-03 3.8468335328169009E-03 1.1846381822452973E-02 -atom 1.7057826762513002E+01 1.1415957378000000E+01 1.9959977720000001E+01 Mg 4.2062100968163879E-01 0.0000000000000000E+00 4.5704712373543632E-03 -5.0628800053040728E-03 4.4471052579860950E-03 -atom 2.9183726113000006E+00 1.4291678041999999E+01 1.9988445497000001E+01 O -4.0057344880837226E-01 0.0000000000000000E+00 -9.8026687041476990E-03 -6.5050947134458427E-03 -9.0030439961554898E-04 -atom 1.7075894413793002E+01 1.1421205582000002E+01 2.4027048543999999E+01 O -3.4726018624742483E-01 0.0000000000000000E+00 -8.7256375187318689E-04 -3.8319962497172081E-03 8.2521553077367724E-03 -atom 2.9026486927000001E+00 1.4185336528000002E+01 2.4050086987000000E+01 Mg 3.2674940487104104E-01 0.0000000000000000E+00 -7.3146950123129540E-03 4.6584440110477862E-03 -1.1461117363893217E-02 -atom 1.7045656265742000E+01 1.1382810885000000E+01 2.8094293014999998E+01 Mg 3.3096364657072830E-01 0.0000000000000000E+00 9.8271971714422781E-03 -1.7780978589010885E-03 -1.6271453830828092E-02 -atom 2.9119668371000000E+00 1.4181088046000001E+01 2.8044752600999999E+01 O -3.4848275612736079E-01 0.0000000000000000E+00 -8.3308583072271292E-03 6.9435549655595891E-03 1.4370508236091187E-02 -atom 1.0413278368000002E-02 1.1323763827000002E+01 3.2100372837999998E+01 O -3.4105830417802269E-01 0.0000000000000000E+00 -3.5926352695328637E-03 8.6702476073443353E-03 9.7450781474684497E-03 -atom 2.7888050607000006E+00 1.4200832470000002E+01 3.2081624640000001E+01 Mg 3.3430692493787206E-01 0.0000000000000000E+00 1.3849396325822586E-02 -8.8800034756595801E-04 -1.1207903024503663E-02 -atom 1.7091929343518501E+01 1.1380297133999999E+01 3.6148026784000002E+01 Mg 3.2922700317910530E-01 0.0000000000000000E+00 4.7375804458300481E-03 5.1649939896621544E-04 2.7084262174023087E-03 -atom 2.8964801357000005E+00 1.4225437477000002E+01 3.6102833042000000E+01 O -3.1341673278344012E-01 0.0000000000000000E+00 -1.6000600728052532E-02 1.3067349318407835E-02 -5.7038327650617152E-03 -atom 1.7049035190295999E+01 1.1455866520000002E+01 4.0155035312999999E+01 O -4.0093712223464140E-01 0.0000000000000000E+00 4.2595253420321172E-03 -5.5329007880406643E-03 -6.0519509229830558E-03 -atom 2.8743271236000005E+00 1.4294384262000001E+01 4.0132651035999999E+01 Mg 3.8773449402940785E-01 0.0000000000000000E+00 -2.6084045359307789E-03 -7.3794837842423577E-03 9.7461179609197417E-03 -atom 5.7360837333000001E+00 1.7083132839117003E+01 2.0040227467000001E+01 Mg 3.7724979717101198E-01 0.0000000000000000E+00 -4.9288972164472419E-03 4.8916238063115951E-03 -7.6622962960155817E-03 -atom 8.5193853072000003E+00 2.8764031199000000E+00 1.9994398985000000E+01 O -4.0225760744509642E-01 0.0000000000000000E+00 2.7824475314454579E-03 -2.7842140498153246E-04 5.8569318584886735E-03 -atom 5.6375475999000004E+00 1.7056498228451002E+01 2.4029267612000002E+01 O -3.4507558961693352E-01 0.0000000000000000E+00 8.9862208164343885E-03 5.4236504228766785E-03 1.5334072321950533E-02 -atom 8.5444746323000018E+00 2.8328648157999998E+00 2.4073209125999998E+01 Mg 3.3725208481809771E-01 0.0000000000000000E+00 -2.7356006005930704E-03 4.1767428694590019E-04 -1.7200595555746663E-02 -atom 5.6374929679000001E+00 8.9788629595000009E-03 2.8040190972000001E+01 Mg 3.3262221770758177E-01 0.0000000000000000E+00 2.7582092338177492E-03 -4.2746351626013132E-03 -8.6956020907604618E-03 -atom 8.5205746819000012E+00 2.8135749087000006E+00 2.8097702553000001E+01 O -3.4454695276886704E-01 0.0000000000000000E+00 4.1924977330919750E-03 5.8197652898045902E-03 6.8762769104935640E-03 -atom 5.7090540565000003E+00 1.6821528168000002E-02 3.2068389906000000E+01 O -3.4389776592485360E-01 0.0000000000000000E+00 -2.2411775491088773E-03 -6.9244011007197986E-04 1.1403655003559809E-02 -atom 8.5099907611999992E+00 2.8387661466000003E+00 3.2089405585999998E+01 Mg 3.3579807786369698E-01 0.0000000000000000E+00 3.7783797470744042E-03 -2.2954590000296032E-03 -9.7604783931719962E-03 -atom 5.7491607504999998E+00 2.6551802873000005E-02 3.6161801185000002E+01 Mg 3.2749624777902880E-01 0.0000000000000000E+00 -4.8939713726353831E-03 -3.1543763840786378E-03 -1.3121658463306270E-03 -atom 8.5696933089999998E+00 2.8243981820000004E+00 3.6095548903999997E+01 O -3.1231321488867092E-01 0.0000000000000000E+00 -1.1928203105001750E-02 1.2608751454290489E-02 -4.1668901815038557E-03 -atom 5.6004605746999996E+00 1.7058153326061003E+01 4.0102869652999999E+01 O -3.9922884245278917E-01 0.0000000000000000E+00 9.6810687603713641E-03 7.6664731835917954E-03 -5.1152191005215822E-03 -atom 8.5839177868000025E+00 2.8525893410000003E+00 4.0129186941000000E+01 Mg 3.9667357233904377E-01 0.0000000000000000E+00 -2.4646733810450151E-03 -1.4274662615619913E-03 9.1729645453983398E-03 -atom 5.6735244868000008E+00 5.6849201959000011E+00 1.9979804725000001E+01 Mg 3.6363757887628384E-01 0.0000000000000000E+00 6.3498886488569392E-03 2.3305644162682549E-03 -7.8907351525532993E-03 -atom 8.5832999976000011E+00 8.5656793231999995E+00 1.9987182838999999E+01 O -4.0278078708714216E-01 0.0000000000000000E+00 -2.7807620501785362E-03 5.3751203874875452E-03 2.0043017112146913E-04 -atom 5.7075209596000001E+00 5.6897493150000011E+00 2.4036549652000001E+01 O -3.4318637932947843E-01 0.0000000000000000E+00 3.2478530475370023E-03 -1.3791529622587874E-03 1.0608084715888666E-02 -atom 8.6020291474000015E+00 8.5486919148999991E+00 2.3965788408999998E+01 Mg 3.2957602738995667E-01 0.0000000000000000E+00 -6.6633741398287091E-03 9.8220245243043963E-06 -6.5329372132655727E-03 -atom 5.7493104546000007E+00 5.6905967816000000E+00 2.8035716479000001E+01 Mg 3.2897274729565218E-01 0.0000000000000000E+00 -6.8605110923418873E-03 2.0969492354322521E-03 -1.1532494043857823E-02 -atom 8.5305642648000024E+00 8.5336383575999992E+00 2.8041326564999999E+01 O -3.4644554279356898E-01 0.0000000000000000E+00 6.1463357570624294E-03 -2.0502323418726902E-03 1.5424933506413961E-02 -atom 5.6467260935000008E+00 5.6755829275000007E+00 3.2090861072000003E+01 O -3.0736967914486685E-01 0.0000000000000000E+00 5.5024976205931110E-03 2.0142868541980514E-03 2.5961402001303688E-02 -atom 8.5337005863000002E+00 8.5466174492999993E+00 3.2081751156999999E+01 Mg 3.3385085786404872E-01 0.0000000000000000E+00 -1.0764181013486059E-03 2.0115639040056070E-03 -1.0999263880240502E-02 -atom 5.6610188848999998E+00 5.6993559449999998E+00 3.6064080941000000E+01 Al 4.0540106041471374E-01 0.0000000000000000E+00 2.8009902465723365E-03 5.0641288248106835E-03 1.2979912155550204E-02 -atom 8.5010303797999995E+00 8.5362875267000007E+00 3.6131963186999997E+01 O -2.9095755554421537E-01 0.0000000000000000E+00 6.3395489941314167E-04 -1.5485629355556040E-03 -1.1003840484156931E-02 -atom 5.6984002350000003E+00 5.7462274801000000E+00 4.0178786901000002E+01 O -3.6351486693026397E-01 0.0000000000000000E+00 1.0326089098470513E-04 -6.9696780890530566E-03 -2.3736508681792376E-02 -atom 8.5592887233999999E+00 8.5947597306000016E+00 4.0146193152000002E+01 Mg 3.7979608113258995E-01 0.0000000000000000E+00 -1.6496390584079086E-03 -3.2378575017581613E-03 1.2450851031378459E-02 -atom 5.6032739042000008E+00 1.1399683984000001E+01 1.9913916443000002E+01 Mg 4.2145070111420174E-01 0.0000000000000000E+00 8.3784004786685781E-03 -3.8423253062821430E-04 6.8233089252856165E-03 -atom 8.5029228270000008E+00 1.4343324046000001E+01 2.0023014406000001E+01 O -4.0199218588899721E-01 0.0000000000000000E+00 6.9793109854266273E-03 -1.2349767394294974E-02 -3.2607015600117175E-04 -atom 5.6720512753000012E+00 1.1358988262000000E+01 2.4060251955999998E+01 O -3.4498519866162791E-01 0.0000000000000000E+00 6.9466605021431121E-03 1.1268819000121711E-03 3.9836962050254776E-03 -atom 8.5254411798000014E+00 1.4231011829000000E+01 2.4012346344000001E+01 Mg 3.3460363428540141E-01 0.0000000000000000E+00 -1.2613666481907460E-03 6.1005916471152831E-04 -7.6790998843863194E-03 -atom 5.7426630599999999E+00 1.1378874679999999E+01 2.8023933603000000E+01 Mg 3.2635232160568556E-01 0.0000000000000000E+00 -3.2548382489912151E-03 1.0689854132858807E-03 -5.2407280545657357E-03 -atom 8.6362523685000010E+00 1.4255022857000000E+01 2.8036097202000001E+01 O -3.4955308075854424E-01 0.0000000000000000E+00 -5.9585769798944938E-03 -5.7959835512208817E-04 1.2853807277589639E-02 -atom 5.7117658322000002E+00 1.1454697101000001E+01 3.2073160784000002E+01 O -3.4484725839467495E-01 0.0000000000000000E+00 1.5130087735588107E-03 -7.0136532227194313E-03 1.0477842421874831E-02 -atom 8.5246584174999995E+00 1.4270581047000002E+01 3.2102696917000003E+01 Mg 3.3739998692985307E-01 0.0000000000000000E+00 -3.0143338082054142E-03 1.6539733543596803E-03 -1.4966106735093404E-02 -atom 5.7186666391000012E+00 1.1422359334999999E+01 3.6101213659999999E+01 Mg 3.2894445566074909E-01 0.0000000000000000E+00 -2.3610093148251684E-03 7.6689395297516478E-06 6.9658729338061328E-03 -atom 8.5627598477000006E+00 1.4273198941000002E+01 3.6166519037999997E+01 O -3.1041384352124474E-01 0.0000000000000000E+00 1.1331263514613400E-02 -1.1932220132911342E-02 -1.2805840457256374E-02 -atom 5.7264381750000002E+00 1.1398781375000002E+01 4.0260042284000001E+01 O -4.0400692096369722E-01 0.0000000000000000E+00 -1.8229204384352102E-03 1.4439142063779550E-03 -1.2791930468013238E-02 -atom 8.5102664156000021E+00 1.4232221424000002E+01 4.0091178051000000E+01 Mg 3.8575696791216796E-01 0.0000000000000000E+00 4.1002283426106248E-04 2.6949919330879605E-03 1.4766521746162470E-02 -atom 1.1401532344000001E+01 4.5076087540000004E-02 2.0029059109999999E+01 Mg 4.0720155642693928E-01 0.0000000000000000E+00 -1.3356417935715542E-03 6.2639778384016270E-04 -5.3853824214270662E-03 -atom 1.4239757122000000E+01 2.8608573080000004E+00 1.9951038843999999E+01 O -4.0101664699159995E-01 0.0000000000000000E+00 -6.3606562301570901E-04 -3.7940409469871578E-03 8.8583874927182955E-03 -atom 1.1393443466000003E+01 1.7096738299317003E+01 2.4001081706000001E+01 O -3.4416527524751805E-01 0.0000000000000000E+00 2.2014409570803423E-03 1.1832685795368151E-03 1.4986700387604732E-02 -atom 1.4231685554000000E+01 2.8864018680000005E+00 2.4021645382999999E+01 Mg 3.3675706927185722E-01 0.0000000000000000E+00 4.4852923928681296E-03 -2.1607114107522439E-03 -1.2305815437352839E-02 -atom 1.1402686003000001E+01 3.9371628390000003E-02 2.8113584924999998E+01 Mg 3.2933448052270353E-01 0.0000000000000000E+00 -2.9025255698142227E-03 -6.7455415791007568E-03 -1.4899041316986203E-02 -atom 1.4244927525000000E+01 2.8375641675000005E+00 2.8036863637000000E+01 O -3.4477718787002931E-01 0.0000000000000000E+00 -1.2027602290973177E-03 -5.7112944658733617E-06 1.4363429138147374E-02 -atom 1.1395989211000002E+01 4.7920427509000009E-03 3.2086785538000001E+01 O -3.4148980189095418E-01 0.0000000000000000E+00 4.3070976009078801E-03 -2.5890087519254225E-05 9.9807650134252981E-03 -atom 1.4238799238000002E+01 2.8820363931000004E+00 3.2090336899999997E+01 Mg 3.4052416311836115E-01 0.0000000000000000E+00 3.7016439558227031E-04 1.2342263662914149E-03 -8.8716307239533245E-03 -atom 1.1420507253000000E+01 1.8697459156999999E-02 3.6120652571999997E+01 Mg 3.2797900247409201E-01 0.0000000000000000E+00 -3.9604232231655662E-04 9.1391657777983198E-04 4.2479608785334789E-03 -atom 1.4268517750000003E+01 2.8561106375000000E+00 3.6168027133000002E+01 O -3.1202496436251664E-01 0.0000000000000000E+00 1.0625265489933205E-02 -1.4797039347343189E-02 -1.1949493233449793E-02 -atom 1.1414591957000003E+01 1.7014573542456002E+01 4.0173253651000003E+01 O -4.0170488089225698E-01 0.0000000000000000E+00 -2.4323135642618835E-03 7.2998818438267951E-03 -7.0650800130120555E-03 -atom 1.4256298422000002E+01 2.8717039193999998E+00 4.0140854601000001E+01 Mg 3.8990455382858352E-01 0.0000000000000000E+00 -2.7397360154126716E-03 -3.7372260016013711E-03 1.1432724384265690E-02 -atom 1.1393721861000001E+01 5.7236951243999998E+00 2.0010035087999999E+01 Mg 4.0564920068293359E-01 0.0000000000000000E+00 4.8539924207919064E-04 -1.9477868423461925E-03 -6.1923931935608991E-03 -atom 1.4257639788000002E+01 8.4981605285000015E+00 1.9925047364000001E+01 O -4.0173957047619785E-01 0.0000000000000000E+00 -1.9566107904133369E-03 9.3791702037976533E-03 6.0278124403964854E-03 -atom 1.1373306754000000E+01 5.7232945403000013E+00 2.3983895820000001E+01 O -3.4397137393582938E-01 0.0000000000000000E+00 4.2945981315767844E-03 -2.4290272069096264E-03 1.8404748969888484E-02 -atom 1.4251016393000000E+01 8.5961130012000027E+00 2.4011062539000001E+01 Mg 3.3775256850100221E-01 0.0000000000000000E+00 5.1047457486256831E-03 -4.1802223903174016E-03 -9.1220817208201889E-03 -atom 1.1392303111000002E+01 5.6922237034000007E+00 2.8086502354999997E+01 Mg 3.3810574325214554E-01 0.0000000000000000E+00 1.7373837650251915E-03 3.7013335643038847E-03 -1.2489494355626416E-02 -atom 1.4307995467000000E+01 8.5052796176999994E+00 2.8127594521999999E+01 O -3.4697412753112439E-01 0.0000000000000000E+00 -8.0052112226679465E-03 2.7269486209104154E-03 2.2657922547894812E-03 -atom 1.1467787838000001E+01 5.7303018143000006E+00 3.2140124452000002E+01 O -3.4228989952155159E-01 0.0000000000000000E+00 -1.0938757347730508E-02 -4.5243239785911545E-03 1.7929066080778868E-03 -atom 1.4223684114000001E+01 8.5394621151999992E+00 3.2083417384999997E+01 Mg 3.2851914875014759E-01 0.0000000000000000E+00 7.2800473892918709E-03 -4.1270216066644520E-03 -1.0198407285684484E-02 -atom 1.1398360231000000E+01 5.6984501048000000E+00 3.6109137658999998E+01 Mg 3.2523487558714897E-01 0.0000000000000000E+00 -1.9815112336174687E-03 -9.6065184896531499E-05 7.3038597073235012E-03 -atom 1.4243599161000002E+01 8.4926708933999997E+00 3.6111924268000003E+01 O -3.1244716202525186E-01 0.0000000000000000E+00 -8.7882972245367126E-03 1.8240322759557292E-02 -4.1769514224693476E-03 -atom 1.1387116342000001E+01 5.7224672938000012E+00 4.0150551843000002E+01 O -4.0328538212784037E-01 0.0000000000000000E+00 6.3809127820413651E-04 -1.8214138475111379E-03 -5.2068381044845635E-03 -atom 1.4251826367000001E+01 8.5541300360000001E+00 4.0169736718999999E+01 Mg 3.9189500354616447E-01 0.0000000000000000E+00 6.4730671636020699E-04 -4.4356526497800440E-03 8.1918165990538406E-03 -atom 1.1397087406000001E+01 1.1432029951000001E+01 1.9991521328999998E+01 Mg 4.1608112560240978E-01 0.0000000000000000E+00 -2.9924334852424162E-03 -2.4970663810098360E-04 -1.4003223924933194E-04 -atom 1.4222100486000002E+01 1.4237423386000001E+01 1.9890837445999999E+01 O -3.9854728530567651E-01 0.0000000000000000E+00 -8.8533252136236600E-04 -2.4185841770839990E-03 6.4081166418540302E-03 -atom 1.1397172084999999E+01 1.1362254483999999E+01 2.4106729256000001E+01 O -3.4290177227921986E-01 0.0000000000000000E+00 2.7475371644895418E-03 4.6356717855115743E-03 6.0182180603997738E-04 -atom 1.4223050564000001E+01 1.4272733426000002E+01 2.4026767277000001E+01 Mg 3.3724477618608983E-01 0.0000000000000000E+00 5.3842757329268451E-03 -4.5515381390039882E-04 -1.0585497271115827E-02 -atom 1.1412415162000000E+01 1.1398466358000000E+01 2.8036581274000000E+01 Mg 3.2881673324828015E-01 0.0000000000000000E+00 -2.6535598511615854E-03 -1.8851986853501903E-04 -1.1609147413331867E-02 -atom 1.4265352610000001E+01 1.4216093689000001E+01 2.8052093902999996E+01 O -3.4532102187013114E-01 0.0000000000000000E+00 -7.4390669135253502E-04 3.4425468459744128E-03 1.5665236262742840E-02 -atom 1.1401696598999999E+01 1.1369599225000000E+01 3.2083243398000000E+01 O -3.0674366857600288E-01 0.0000000000000000E+00 -4.4724158662411161E-04 3.3058172925613432E-03 2.3700145185111460E-02 -atom 1.4233083328000001E+01 1.4215807831000001E+01 3.2083725031999997E+01 Mg 3.3265118722471898E-01 0.0000000000000000E+00 1.3321417006176351E-03 1.8426403267352033E-03 -1.2780433201570825E-02 -atom 1.1446195847000000E+01 1.1455486685000000E+01 3.6062830566000002E+01 Al 4.0352126777288466E-01 0.0000000000000000E+00 -4.2720932841975832E-03 -5.4851688193215701E-03 1.3621713253106937E-02 -atom 1.4275939497000001E+01 1.4231407235000002E+01 3.6076973256999999E+01 O -2.8569237148357496E-01 0.0000000000000000E+00 -2.8359581505578769E-03 7.5367095681061307E-04 -5.3556466512326402E-03 -atom 1.1412436308000000E+01 1.1399368513000002E+01 4.0122450030000003E+01 O -3.5786084404932272E-01 0.0000000000000000E+00 -9.1839343192431444E-04 -6.3871030077404935E-04 -2.1576174067042084E-02 -atom 1.4206953179000001E+01 1.4201432515000002E+01 4.0151366428999999E+01 Mg 3.7726573793025292E-01 0.0000000000000000E+00 4.4145660542424178E-03 6.3827104845657632E-03 1.3394418111408376E-02 -atom 2.7674441650000001E+00 3.2676547854000000E+00 1.5266538963000000E+01 Au -7.0893134355057121E-03 0.0000000000000000E+00 3.6128270015527684E-04 -3.8978917469892423E-03 5.0261211375011230E-02 -atom 2.7884963172999999E+00 3.1844017731000003E+00 1.0716139441999999E+01 Au -2.1339346719167973E-01 0.0000000000000000E+00 1.9527566132436646E-04 -7.6060338395686977E-04 -4.1046056916331182E-02 -energy -5.4395981231878977E+04 -charge 2.8033131371785203E-15 +atom 1.7077390207502003E+01 1.7033133769712002E+01 2.0026111118999999E+01 Mg 3.8291924061925653E-01 0.0000000000000000E+00 7.1042522527601593E-03 7.2330325248702075E-03 -6.8685393463003641E-03 +atom 2.8784590472999998E+00 2.8904829958000002E+00 2.0053576907000000E+01 O -3.4428156299665341E-01 0.0000000000000000E+00 -4.4145416417346508E-03 -6.7259964279401223E-03 -6.1413001727342468E-03 +atom 7.2652159692999999E-02 1.7080954778737002E+01 2.4043132172000000E+01 O -3.5086580292126851E-01 0.0000000000000000E+00 -1.1262555236287280E-02 2.1392569243423414E-03 1.0654332001731256E-02 +atom 2.8780260733000000E+00 2.8998185634999998E+00 2.4032640394000001E+01 Mg 3.2433687005490347E-01 0.0000000000000000E+00 -4.2897311873379184E-03 -1.2271669104748577E-02 -9.6780759951013498E-03 +atom 1.7040370588769001E+01 1.7074725410399001E+01 2.8111288945999998E+01 Mg 3.3204727049820898E-01 0.0000000000000000E+00 1.0513918374716529E-02 6.2127332694917193E-04 -2.3475299491479262E-02 +atom 2.8421666140000004E+00 2.8834652149000006E+00 2.8032859288999997E+01 O -3.4688163791959031E-01 0.0000000000000000E+00 -1.0895323342978687E-03 -4.3286974445449220E-03 1.5264962645410898E-02 +atom 6.5214500558000016E-02 1.7058420249857001E+01 3.2113867333000002E+01 O -3.0572472683900559E-01 0.0000000000000000E+00 -9.7174579921795508E-03 1.1863776494065454E-03 2.0656689072301022E-02 +atom 2.8332198764000003E+00 2.7977822229000000E+00 3.2113907679000000E+01 Mg 3.2528985564654112E-01 0.0000000000000000E+00 2.6054291697458340E-03 5.6109927660424504E-03 -1.4483918647533055E-02 +atom 1.9864553928000000E-02 1.0486013922000000E-02 3.6088078099000001E+01 Al 4.0611938023445521E-01 0.0000000000000000E+00 -2.6055300302185106E-04 -1.4652362328177958E-03 1.7718000318301345E-02 +atom 2.7981764574999999E+00 2.8796998035999999E+00 3.6124511960000000E+01 O -2.8630283769104226E-01 0.0000000000000000E+00 3.5388830909526114E-03 -3.8573140663781644E-03 -8.2754363915184554E-03 +atom 1.7088713823570803E+01 1.7074561363286001E+01 4.0153894391000001E+01 O -3.5957655071713124E-01 0.0000000000000000E+00 -4.3953652957878336E-04 2.0634624615534949E-03 -2.5152341143776173E-02 +atom 2.8234702698000000E+00 2.8619477365999999E+00 4.0124676317000002E+01 Mg 3.7753609731287419E-01 0.0000000000000000E+00 1.5692104837022156E-03 -6.2784040319428574E-04 1.3568977336577902E-02 +atom 1.7084046370454001E+01 5.6888413584000004E+00 2.0013899747000000E+01 Mg 3.5591802844379500E-01 0.0000000000000000E+00 3.5703343685870062E-04 2.5555320345475811E-03 -1.1472143376320236E-02 +atom 2.8848335277000001E+00 8.5308909416999992E+00 1.9989943256000000E+01 O -4.0169249064342727E-01 0.0000000000000000E+00 -3.9756407529746704E-03 5.8259129327363742E-03 7.2424890745792876E-03 +atom 1.8241298201000001E-02 5.6837552365000006E+00 2.4026099825999999E+01 O -3.4691547806469936E-01 0.0000000000000000E+00 -2.7866742495941659E-03 1.2996539107569898E-03 1.2001362195373812E-02 +atom 2.9361062157000006E+00 8.4795591997000006E+00 2.4082757439000002E+01 Mg 3.2914052387976833E-01 0.0000000000000000E+00 -1.0285483725468770E-02 9.6323095626808190E-03 -1.8355441248053807E-02 +atom 1.6188356579000002E-02 5.6698041264999999E+00 2.8051270020000000E+01 Mg 3.2730311340688478E-01 0.0000000000000000E+00 2.6579197497025096E-03 2.6576940972897123E-03 -6.2868432982189117E-03 +atom 2.8977599905000000E+00 8.5660735577999993E+00 2.8036115495000001E+01 O -3.5093513486162087E-01 0.0000000000000000E+00 -2.4140481395676107E-03 -5.5964149397898181E-03 1.2727162454007377E-02 +atom 9.8433937020000009E-04 5.6927154290000006E+00 3.2118501962000003E+01 O -3.4459782389606863E-01 0.0000000000000000E+00 8.1398044573166746E-04 -3.9705737765907325E-03 5.7887226287595796E-03 +atom 2.8073628502000005E+00 8.5498039808000019E+00 3.2128399704000003E+01 Mg 3.3395169100324523E-01 0.0000000000000000E+00 2.1856572195586539E-03 1.3072712094106794E-03 -1.6759399367470687E-02 +atom 1.7046169666499001E+01 5.7492786883000013E+00 3.6121753734000002E+01 Mg 3.2474904180868053E-01 0.0000000000000000E+00 2.7856874790817073E-03 -3.7299244614460601E-03 6.6296536581274788E-03 +atom 2.9059518581000003E+00 8.5723518133999992E+00 3.6118083753999997E+01 O -3.0989233562802238E-01 0.0000000000000000E+00 6.7279093437678456E-03 -1.4804006003086009E-02 -6.8235748990845072E-03 +atom 5.2199900982999997E-04 5.6455106974000007E+00 4.0180597257999999E+01 O -3.9852445333057718E-01 0.0000000000000000E+00 1.1965745166137159E-03 5.9287584335250883E-03 -7.9308099967987673E-03 +atom 2.8610732470000007E+00 8.5614353198999993E+00 4.0139419523999997E+01 Mg 3.9163043876072223E-01 0.0000000000000000E+00 -1.6014958354080581E-03 4.5239750632255094E-03 1.1492568998198668E-02 +atom 1.7057826762513002E+01 1.1415957378000000E+01 1.9959977720000001E+01 Mg 4.1777879320476413E-01 0.0000000000000000E+00 5.1270843952372983E-03 -4.8816579265425920E-03 3.4279342931257117E-03 +atom 2.9183726113000006E+00 1.4291678041999999E+01 1.9988445497000001E+01 O -4.0097762724649699E-01 0.0000000000000000E+00 -1.0001253424164452E-02 -5.6145506327438584E-03 2.9290175462825141E-04 +atom 1.7075894413793002E+01 1.1421205582000002E+01 2.4027048543999999E+01 O -3.4828423145469906E-01 0.0000000000000000E+00 2.4927860555662781E-05 -3.9805470838962147E-03 8.9863872054458394E-03 +atom 2.9026486927000001E+00 1.4185336528000002E+01 2.4050086987000000E+01 Mg 3.2454737976948755E-01 0.0000000000000000E+00 -7.7100591770327140E-03 4.6873998371935151E-03 -1.3523826924830043E-02 +atom 1.7045656265742000E+01 1.1382810885000000E+01 2.8094293014999998E+01 Mg 3.2875417706283000E-01 0.0000000000000000E+00 9.8263739860124065E-03 -2.7129237364947917E-03 -1.4260461533234682E-02 +atom 2.9119668371000000E+00 1.4181088046000001E+01 2.8044752600999999E+01 O -3.4883507746559250E-01 0.0000000000000000E+00 -8.7281609231111001E-03 7.2813936449812895E-03 1.2850607070390355E-02 +atom 1.0413278368000002E-02 1.1323763827000002E+01 3.2100372837999998E+01 O -3.4040606525743328E-01 0.0000000000000000E+00 -3.7294195258207024E-03 8.8128761558226350E-03 8.9356201619171030E-03 +atom 2.7888050607000006E+00 1.4200832470000002E+01 3.2081624640000001E+01 Mg 3.3235814987891393E-01 0.0000000000000000E+00 1.2524653931380346E-02 -1.9817507015517976E-03 -8.9180933887462455E-03 +atom 1.7091929343518501E+01 1.1380297133999999E+01 3.6148026784000002E+01 Mg 3.2842388397732730E-01 0.0000000000000000E+00 3.8891935119927880E-03 1.1121408461823574E-03 4.1275552633781741E-03 +atom 2.8964801357000005E+00 1.4225437477000002E+01 3.6102833042000000E+01 O -3.1247489207792084E-01 0.0000000000000000E+00 -1.5908296223835990E-02 1.3910554948119750E-02 -7.1533444785112643E-03 +atom 1.7049035190295999E+01 1.1455866520000002E+01 4.0155035312999999E+01 O -3.9718514714947045E-01 0.0000000000000000E+00 2.6982404026021996E-03 -4.3445112467236707E-03 -7.3283187454240518E-03 +atom 2.8743271236000005E+00 1.4294384262000001E+01 4.0132651035999999E+01 Mg 3.8725258795124762E-01 0.0000000000000000E+00 -2.8464720938434166E-03 -7.5522874401248311E-03 8.9518084157652594E-03 +atom 5.7360837333000001E+00 1.7083132839117003E+01 2.0040227467000001E+01 Mg 3.7342003398233831E-01 0.0000000000000000E+00 -4.6416680809579182E-03 5.6223634100099618E-03 -8.8347133110094136E-03 +atom 8.5193853072000003E+00 2.8764031199000000E+00 1.9994398985000000E+01 O -4.0112209845641089E-01 0.0000000000000000E+00 2.2344536792240199E-03 -4.4102164556553749E-04 8.5498385895119555E-03 +atom 5.6375475999000004E+00 1.7056498228451002E+01 2.4029267612000002E+01 O -3.4610575012682820E-01 0.0000000000000000E+00 9.3432984350521990E-03 5.9691185567860390E-03 1.5162412347093786E-02 +atom 8.5444746323000018E+00 2.8328648157999998E+00 2.4073209125999998E+01 Mg 3.3444687859953010E-01 0.0000000000000000E+00 -3.6022904355951617E-03 -1.9405042137533128E-04 -2.0070656039194140E-02 +atom 5.6374929679000001E+00 8.9788629595000009E-03 2.8040190972000001E+01 Mg 3.2977286773217079E-01 0.0000000000000000E+00 1.9180544231356819E-03 -4.1678412529296228E-03 -8.1920647738143847E-03 +atom 8.5205746819000012E+00 2.8135749087000006E+00 2.8097702553000001E+01 O -3.4517785256341482E-01 0.0000000000000000E+00 4.9498654539698759E-03 5.4631165250666825E-03 5.1198989641643043E-03 +atom 5.7090540565000003E+00 1.6821528168000002E-02 3.2068389906000000E+01 O -3.4554638801648696E-01 0.0000000000000000E+00 -1.0832851746745010E-03 -1.2954283603171517E-03 1.0349151818271042E-02 +atom 8.5099907611999992E+00 2.8387661466000003E+00 3.2089405585999998E+01 Mg 3.3382590130835504E-01 0.0000000000000000E+00 3.4548141399002104E-03 -3.6050525125875968E-04 -7.1966966226778076E-03 +atom 5.7491607504999998E+00 2.6551802873000005E-02 3.6161801185000002E+01 Mg 3.2671030857881539E-01 0.0000000000000000E+00 -5.6461229426716473E-03 -2.8924993750784368E-03 1.3265932211966119E-03 +atom 8.5696933089999998E+00 2.8243981820000004E+00 3.6095548903999997E+01 O -3.1121445409967080E-01 0.0000000000000000E+00 -1.2806521502472126E-02 1.3215610899228099E-02 -6.0618142144911995E-03 +atom 5.6004605746999996E+00 1.7058153326061003E+01 4.0102869652999999E+01 O -3.9549490315911745E-01 0.0000000000000000E+00 8.7356866720462740E-03 8.7972732697152896E-03 -5.8687742267240009E-03 +atom 8.5839177868000025E+00 2.8525893410000003E+00 4.0129186941000000E+01 Mg 3.9618401154005384E-01 0.0000000000000000E+00 -2.4314200691199815E-03 -2.5291688373276547E-03 8.8613814888572860E-03 +atom 5.6735244868000008E+00 5.6849201959000011E+00 1.9979804725000001E+01 Mg 3.6065557836492707E-01 0.0000000000000000E+00 7.5165981524189726E-03 2.2759944045692847E-03 -9.5695468907400841E-03 +atom 8.5832999976000011E+00 8.5656793231999995E+00 1.9987182838999999E+01 O -4.0283363399652794E-01 0.0000000000000000E+00 -2.7196462357792967E-03 6.5760566764715483E-03 2.3046286724660320E-03 +atom 5.7075209596000001E+00 5.6897493150000011E+00 2.4036549652000001E+01 O -3.4540454100172940E-01 0.0000000000000000E+00 3.2061615449256544E-03 -3.9959738152929526E-04 1.0830914262151348E-02 +atom 8.6020291474000015E+00 8.5486919148999991E+00 2.3965788408999998E+01 Mg 3.2682977765946147E-01 0.0000000000000000E+00 -6.3983308569506517E-03 7.8912951616734374E-04 -8.6368549462891540E-03 +atom 5.7493104546000007E+00 5.6905967816000000E+00 2.8035716479000001E+01 Mg 3.2614167936219646E-01 0.0000000000000000E+00 -7.1530421087405895E-03 1.1166426172505585E-03 -8.3338029456596647E-03 +atom 8.5305642648000024E+00 8.5336383575999992E+00 2.8041326564999999E+01 O -3.4704518542992951E-01 0.0000000000000000E+00 5.0686395676154518E-03 -2.5168251816381562E-03 1.3287680688971635E-02 +atom 5.6467260935000008E+00 5.6755829275000007E+00 3.2090861072000003E+01 O -3.0651620021158088E-01 0.0000000000000000E+00 5.1240072599510241E-03 1.9281253860233606E-03 2.5235678692043070E-02 +atom 8.5337005863000002E+00 8.5466174492999993E+00 3.2081751156999999E+01 Mg 3.3142205106456285E-01 0.0000000000000000E+00 -1.0962831680028295E-03 1.7084285333628076E-03 -8.7614204917184444E-03 +atom 5.6610188848999998E+00 5.6993559449999998E+00 3.6064080941000000E+01 Al 4.0981307620742680E-01 0.0000000000000000E+00 3.3629312952144024E-03 4.3852034801696608E-03 1.5754445418297184E-02 +atom 8.5010303797999995E+00 8.5362875267000007E+00 3.6131963186999997E+01 O -2.9091958147245911E-01 0.0000000000000000E+00 5.8062821305859206E-04 -1.8453055801506116E-03 -1.1778168824753583E-02 +atom 5.6984002350000003E+00 5.7462274801000000E+00 4.0178786901000002E+01 O -3.6216384625985165E-01 0.0000000000000000E+00 2.7586938568363372E-04 -6.5978442989422558E-03 -2.4971510579839321E-02 +atom 8.5592887233999999E+00 8.5947597306000016E+00 4.0146193152000002E+01 Mg 3.7810321218398363E-01 0.0000000000000000E+00 -1.9362641209401713E-03 -2.9925036748935834E-03 1.1699906450890222E-02 +atom 5.6032739042000008E+00 1.1399683984000001E+01 1.9913916443000002E+01 Mg 4.1791251306477228E-01 0.0000000000000000E+00 8.7334759021850880E-03 -3.7447286259103255E-04 6.0786148207933079E-03 +atom 8.5029228270000008E+00 1.4343324046000001E+01 2.0023014406000001E+01 O -4.0228298247337763E-01 0.0000000000000000E+00 7.0059592272310343E-03 -1.3510885433469698E-02 8.2994425454704728E-04 +atom 5.6720512753000012E+00 1.1358988262000000E+01 2.4060251955999998E+01 O -3.4712093400918431E-01 0.0000000000000000E+00 6.8347044672535696E-03 -3.4793915691578990E-04 4.1423118344890326E-03 +atom 8.5254411798000014E+00 1.4231011829000000E+01 2.4012346344000001E+01 Mg 3.3249607431034101E-01 0.0000000000000000E+00 -1.6605222653351620E-03 6.0445368165773083E-04 -9.5984986897399774E-03 +atom 5.7426630599999999E+00 1.1378874679999999E+01 2.8023933603000000E+01 Mg 3.2413149036707861E-01 0.0000000000000000E+00 -3.0828979956066464E-03 1.9916671725863800E-03 -2.7779121235398017E-03 +atom 8.6362523685000010E+00 1.4255022857000000E+01 2.8036097202000001E+01 O -3.4992251769580884E-01 0.0000000000000000E+00 -5.1780130098353309E-03 2.8478378807787909E-04 1.2338345144871782E-02 +atom 5.7117658322000002E+00 1.1454697101000001E+01 3.2073160784000002E+01 O -3.4540108561664140E-01 0.0000000000000000E+00 2.0868774435990806E-03 -6.7077419100556148E-03 9.3074419085056228E-03 +atom 8.5246584174999995E+00 1.4270581047000002E+01 3.2102696917000003E+01 Mg 3.3480445647613249E-01 0.0000000000000000E+00 -3.1025910792861207E-03 1.4916740989638852E-04 -1.3031263472609826E-02 +atom 5.7186666391000012E+00 1.1422359334999999E+01 3.6101213659999999E+01 Mg 3.2813653471690885E-01 0.0000000000000000E+00 -2.3228155607034535E-03 -3.4152678080275419E-04 8.8958804323309559E-03 +atom 8.5627598477000006E+00 1.4273198941000002E+01 3.6166519037999997E+01 O -3.1044009306062004E-01 0.0000000000000000E+00 1.1403449038898093E-02 -1.1740346347384710E-02 -1.4977180549258132E-02 +atom 5.7264381750000002E+00 1.1398781375000002E+01 4.0260042284000001E+01 O -4.0152383538759395E-01 0.0000000000000000E+00 -4.9612798950742962E-04 4.0308271771768425E-04 -1.3360842665371209E-02 +atom 8.5102664156000021E+00 1.4232221424000002E+01 4.0091178051000000E+01 Mg 3.8461825101443542E-01 0.0000000000000000E+00 4.0484528173557143E-04 3.4138190653965651E-03 1.4101465681800648E-02 +atom 1.1401532344000001E+01 4.5076087540000004E-02 2.0029059109999999E+01 Mg 4.0434089461753853E-01 0.0000000000000000E+00 -2.3017362897465297E-03 6.4832804699745616E-04 -8.4734939808159583E-03 +atom 1.4239757122000000E+01 2.8608573080000004E+00 1.9951038843999999E+01 O -4.0269081201368068E-01 0.0000000000000000E+00 9.9306819558748127E-04 -4.4260643897675971E-03 1.1172372683743012E-02 +atom 1.1393443466000003E+01 1.7096738299317003E+01 2.4001081706000001E+01 O -3.4644736886291427E-01 0.0000000000000000E+00 2.9810668338261562E-03 2.0322189543224524E-03 1.6635320431009695E-02 +atom 1.4231685554000000E+01 2.8864018680000005E+00 2.4021645382999999E+01 Mg 3.3391498829207378E-01 0.0000000000000000E+00 4.7356302129049560E-03 -1.9312755815954390E-03 -1.4139343126608007E-02 +atom 1.1402686003000001E+01 3.9371628390000003E-02 2.8113584924999998E+01 Mg 3.2637464521159698E-01 0.0000000000000000E+00 -3.8939120230602614E-03 -6.3602380119883572E-03 -1.3436792000149215E-02 +atom 1.4244927525000000E+01 2.8375641675000005E+00 2.8036863637000000E+01 O -3.4526722283733730E-01 0.0000000000000000E+00 -1.3453525596405910E-03 -1.4874751130077304E-03 1.2369740535314507E-02 +atom 1.1395989211000002E+01 4.7920427509000009E-03 3.2086785538000001E+01 O -3.4317538266324116E-01 0.0000000000000000E+00 3.7049467038579574E-03 -3.3308782870051498E-04 7.9583519089837067E-03 +atom 1.4238799238000002E+01 2.8820363931000004E+00 3.2090336899999997E+01 Mg 3.3859570914612275E-01 0.0000000000000000E+00 3.8354666442445471E-04 1.1945355568596405E-03 -6.5350665371012220E-03 +atom 1.1420507253000000E+01 1.8697459156999999E-02 3.6120652571999997E+01 Mg 3.2717406973233076E-01 0.0000000000000000E+00 -1.4074274500558454E-06 6.1803709797279090E-04 7.6177137022979142E-03 +atom 1.4268517750000003E+01 2.8561106375000000E+00 3.6168027133000002E+01 O -3.1199799110455384E-01 0.0000000000000000E+00 1.0985170275743425E-02 -1.4322877966993929E-02 -1.3833625782641232E-02 +atom 1.1414591957000003E+01 1.7014573542456002E+01 4.0173253651000003E+01 O -3.9787972466062677E-01 0.0000000000000000E+00 -1.1802046539979981E-03 5.7622074109458842E-03 -8.3705764375444150E-03 +atom 1.4256298422000002E+01 2.8717039193999998E+00 4.0140854601000001E+01 Mg 3.8944129327761023E-01 0.0000000000000000E+00 -2.9953608734921587E-03 -4.3556478687105720E-03 1.0972486035190073E-02 +atom 1.1393721861000001E+01 5.7236951243999998E+00 2.0010035087999999E+01 Mg 4.0293056065045130E-01 0.0000000000000000E+00 -6.7506548369237335E-04 -2.5306939181998270E-03 -9.2641560861815731E-03 +atom 1.4257639788000002E+01 8.4981605285000015E+00 1.9925047364000001E+01 O -4.0308428555845843E-01 0.0000000000000000E+00 -2.6188532365647448E-03 9.6244098283274158E-03 7.4098716124607038E-03 +atom 1.1373306754000000E+01 5.7232945403000013E+00 2.3983895820000001E+01 O -3.4610510814460854E-01 0.0000000000000000E+00 3.8999330882991713E-03 -3.5558361864384837E-03 1.9000812989500800E-02 +atom 1.4251016393000000E+01 8.5961130012000027E+00 2.4011062539000001E+01 Mg 3.3563369794527187E-01 0.0000000000000000E+00 5.7674419506252208E-03 -2.9167073543292679E-03 -9.7945551977524775E-03 +atom 1.1392303111000002E+01 5.6922237034000007E+00 2.8086502354999997E+01 Mg 3.3577567445494227E-01 0.0000000000000000E+00 2.5214409149764126E-03 4.7424710805250118E-03 -1.0026466731436664E-02 +atom 1.4307995467000000E+01 8.5052796176999994E+00 2.8127594521999999E+01 O -3.4632024265923089E-01 0.0000000000000000E+00 -7.6466444887403366E-03 2.0429193224533802E-03 3.7154181601126922E-04 +atom 1.1467787838000001E+01 5.7303018143000006E+00 3.2140124452000002E+01 O -3.4272129620502212E-01 0.0000000000000000E+00 -1.1017833555252250E-02 -5.3728430206606888E-03 9.3998708057464557E-04 +atom 1.4223684114000001E+01 8.5394621151999992E+00 3.2083417384999997E+01 Mg 3.2658585338481128E-01 0.0000000000000000E+00 6.8535319553358429E-03 -2.4435568399561731E-03 -8.4326418701744198E-03 +atom 1.1398360231000000E+01 5.6984501048000000E+00 3.6109137658999998E+01 Mg 3.2446795575973625E-01 0.0000000000000000E+00 -2.2870341390133779E-03 4.4921740418156259E-04 8.8184976305932614E-03 +atom 1.4243599161000002E+01 8.4926708933999997E+00 3.6111924268000003E+01 O -3.1027087421689914E-01 0.0000000000000000E+00 -9.1648119194078850E-03 1.8263215758771517E-02 -5.3276399720261483E-03 +atom 1.1387116342000001E+01 5.7224672938000012E+00 4.0150551843000002E+01 O -4.0224397193198974E-01 0.0000000000000000E+00 -3.0147796413940457E-04 -9.3396087155044765E-04 -5.3473878353628478E-03 +atom 1.4251826367000001E+01 8.5541300360000001E+00 4.0169736718999999E+01 Mg 3.9141809039880648E-01 0.0000000000000000E+00 1.2313578705905651E-03 -3.7708794060614158E-03 7.5138237015704339E-03 +atom 1.1397087406000001E+01 1.1432029951000001E+01 1.9991521328999998E+01 Mg 4.1163259599154606E-01 0.0000000000000000E+00 -3.2533866856877857E-03 1.3072581256971745E-04 2.6060303415614963E-04 +atom 1.4222100486000002E+01 1.4237423386000001E+01 1.9890837445999999E+01 O -3.9861261294319328E-01 0.0000000000000000E+00 -1.0411804733609163E-03 -2.1753586313846426E-03 7.6341255215008150E-03 +atom 1.1397172084999999E+01 1.1362254483999999E+01 2.4106729256000001E+01 O -3.4426097778309650E-01 0.0000000000000000E+00 2.0492818794526379E-03 4.8859688975932533E-03 7.5739862010800721E-04 +atom 1.4223050564000001E+01 1.4272733426000002E+01 2.4026767277000001E+01 Mg 3.3507591789797203E-01 0.0000000000000000E+00 5.8927317757140173E-03 -2.0719699918074065E-03 -1.3901203284401087E-02 +atom 1.1412415162000000E+01 1.1398466358000000E+01 2.8036581274000000E+01 Mg 3.2599946771409777E-01 0.0000000000000000E+00 -2.6444737613612961E-03 -1.6554631289756800E-03 -9.6895758554334261E-03 +atom 1.4265352610000001E+01 1.4216093689000001E+01 2.8052093902999996E+01 O -3.4707768329649691E-01 0.0000000000000000E+00 -1.2783285448500080E-03 5.5603988851194181E-03 1.4210041117132843E-02 +atom 1.1401696598999999E+01 1.1369599225000000E+01 3.2083243398000000E+01 O -3.0688777105113402E-01 0.0000000000000000E+00 -1.2059973516713688E-03 4.6005051499429447E-03 2.2428729781030724E-02 +atom 1.4233083328000001E+01 1.4215807831000001E+01 3.2083725031999997E+01 Mg 3.3018690623164043E-01 0.0000000000000000E+00 2.8541143928070500E-03 3.6439113226676068E-04 -9.2816049888521726E-03 +atom 1.1446195847000000E+01 1.1455486685000000E+01 3.6062830566000002E+01 Al 4.0123726733194143E-01 0.0000000000000000E+00 -2.1985400451350269E-03 -6.3854607337144251E-03 1.7324920373885114E-02 +atom 1.4275939497000001E+01 1.4231407235000002E+01 3.6076973256999999E+01 O -2.8677889278053709E-01 0.0000000000000000E+00 -3.2733478695197746E-03 1.0277611195638819E-03 -6.4753348517087124E-03 +atom 1.1412436308000000E+01 1.1399368513000002E+01 4.0122450030000003E+01 O -3.5646759316313670E-01 0.0000000000000000E+00 -1.0638162405854552E-03 -5.8923299003613518E-04 -2.2411501665257703E-02 +atom 1.4206953179000001E+01 1.4201432515000002E+01 4.0151366428999999E+01 Mg 3.7555739662669552E-01 0.0000000000000000E+00 4.3802765720552042E-03 6.2851396980725454E-03 1.2082522514422480E-02 +atom 2.7674441650000001E+00 3.2676547854000000E+00 1.5266538963000000E+01 Au 3.6996649330713637E-02 0.0000000000000000E+00 4.1692777447743091E-04 -5.3306566427276467E-03 5.4795018172667763E-02 +atom 2.7884963172999999E+00 3.1844017731000003E+00 1.0716139441999999E+01 Au -1.4394128296917899E-01 0.0000000000000000E+00 1.6980388305891419E-04 -6.6566473882844889E-04 -3.6118292485412387E-02 +energy -5.4395700637001893E+04 +charge 5.6066262743570405E-15 end diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/check-f-diff.sh b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/check-f-diff.sh new file mode 100755 index 0000000000..8295db416f --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/check-f-diff.sh @@ -0,0 +1,7 @@ +#!/bin/bash + +../../../../../src/interface/lammps-nnp/src/lmp_mpi -in md.lmp 2>err.out +grep ") q" log.lammps | awk '{print $NF}' | sort -n > q.dat +paste q.dat ../nnp-predict/q.dat | \ +awk 'function abs(x){return ((x < 0.0) ? -x : x)} {err=$1-$2; max=abs(err) < max ? max: abs(err); print $1-$2} END {print "MAX = ", max}' +echo "NIT = $(cat err.out | grep "eqeq-iter" | wc -l)" diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/md.lmp b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/md.lmp index 5b1d780829..1906f18dd6 100644 --- a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/md.lmp +++ b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/md.lmp @@ -12,7 +12,8 @@ variable cfgFile string "water.data" variable numSteps equal 0 variable dt equal 0.0005 # NN -variable nnpCutoff equal 4.238709440998 #8.01 +#variable nnpCutoff equal 4.238709440998 #8.01 +variable nnpCutoff equal 4.23341767420363 #8.00000001 variable nnpDir string "nnp-data" # Masses variable mass_H equal 1.00794 @@ -44,7 +45,8 @@ neighbor 0.0 bin ############################################################################### pair_style nnp dir ${nnpDir} showew yes showewsum 10 resetew no maxew 1000000 cflength ${c1} cfenergy ${c2} emap "1:H,2:O" pair_coeff * * ${nnpCutoff} -fix 1 all nnp 1 1.0e-5 1.0e-4 1.0e-2 100 nnp +#fix 1 all nnp 1 1.0e-5 1.0e-4 1.0e-2 100 nnp +fix 1 all nnp 1 1.0e-7 1.0e-1 1.0e-1 100 nnp ############################################################################### diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/water.data.q b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/water.data.q new file mode 100644 index 0000000000..75b023fb9b --- /dev/null +++ b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/water.data.q @@ -0,0 +1,52 @@ +Generated by RuNNerUC, original comment lines: 7.1142 + +36 atoms +2 atom types + +0.0 7.1141994570823028E+00 xlo xhi +0.0 7.1141994570823028E+00 ylo yhi +0.0 7.1141994570823028E+00 zlo zhi + +Masses + +1 1.0079 +2 15.9994 + +Atoms + + 1 2 -2.8256347534442394E-01 5.4407725127692641E-01 3.6384185563505054E+00 4.4961925860710092E+00 + 2 1 1.2277837277223856E-01 1.0817027740264313E+00 3.5577846500107415E+00 5.3355115606411010E+00 + 3 1 1.2747526484297361E-01 1.0837528065326016E+00 4.1098074970750078E+00 3.7986666445490349E+00 + 4 2 -2.0320633594884582E-01 5.9228924412533273E+00 2.6466268911619726E+00 1.2239688914990485E+00 + 5 1 1.5077528010356031E-01 5.3892796692767426E+00 2.4596400077893872E+00 3.9917001035611654E-01 + 6 1 1.0545961981723477E-01 6.3950052963992130E+00 3.5224871395184847E+00 1.1240808724238647E+00 + 7 2 -2.3518637803977813E-01 4.1822746115542317E+00 1.5987872250691670E+00 3.6579743000948359E+00 + 8 1 1.1004800576876206E-01 4.6852014555577082E+00 1.0410418556709500E+00 2.9976878139513659E+00 + 9 1 1.2457842239861068E-01 4.0758623666740457E+00 1.0894620994363380E+00 4.5119446040398223E+00 + 10 2 -2.2058240732065956E-01 4.1669385268713892E+00 5.4970302033175118E+00 5.8480726049046048E+00 + 11 1 1.2797577200732246E-01 4.8730244389199040E+00 4.8558002499567277E+00 6.1485166693356534E+00 + 12 1 1.1917909653994410E-01 4.2909305677989407E+00 5.6980826168950580E+00 4.8763704264099701E+00 + 13 2 -2.6183165626861749E-01 2.0588829949846374E+00 4.3767096641380583E+00 9.8336312746365173E-01 + 14 1 1.2478853272527497E-01 1.9348592034245695E+00 3.9922343756879437E+00 6.8597241552630556E-02 + 15 1 9.9154652510639193E-02 2.1394708629072521E+00 3.6345576794364582E+00 1.6487320283725717E+00 + 16 2 -2.7263628991795930E-01 2.5339931098401118E+00 6.3708832825217518E+00 3.4663091578748157E+00 + 17 1 1.1434733344402730E-01 2.4831571721174011E+00 5.8868847749471091E-02 2.8714017898244730E+00 + 18 1 1.1263403257973484E-01 2.9623271345173623E+00 6.6255006006868298E+00 4.3333102537280004E+00 + 19 2 -2.7372231339107417E-01 2.5924978836700570E+00 1.7944388560555977E+00 6.9352523630401910E+00 + 20 1 1.3658196132808181E-01 2.1222678410324201E+00 1.2768680911581454E+00 6.2204075098346969E+00 + 21 1 9.0172983387062006E-02 1.9180281931273930E+00 2.2616218963260346E+00 3.9274315315749969E-01 + 22 2 -2.5637106920821656E-01 5.9790312637835585E+00 6.7163127014570758E+00 2.3512729823005811E+00 + 23 1 1.1847178479117916E-01 6.0116037085053753E+00 6.9691212919231109E+00 3.3182411414869546E+00 + 24 1 1.3767024849619425E-01 6.8767703438302163E+00 6.3827294435137851E+00 2.0635471629013606E+00 + 25 2 -2.2955663167309948E-01 6.7547865304093548E+00 8.1377929495075468E-02 5.3581116608665873E+00 + 26 1 1.3433991100513271E-01 5.9531825446743918E+00 6.7260222417346471E-01 5.2693136085523262E+00 + 27 1 1.3761295680984550E-01 4.4727592285958784E-01 6.4022081242395790E-01 5.5503336943639905E+00 + 28 2 -2.3412971681479519E-01 4.6569264589470469E+00 4.3236993372651531E+00 3.2604100102435756E+00 + 29 1 1.1415705913922840E-01 3.9626142106129842E+00 3.6880495575692027E+00 3.5978666484999993E+00 + 30 1 1.1034962117814638E-01 4.6123792631715030E+00 5.1746062343494730E+00 3.7838306323283333E+00 + 31 2 -2.2006091505768430E-01 1.6592261415965956E+00 1.9740050874317887E+00 2.5667232493700953E+00 + 32 1 1.3641844939732600E-01 1.3659958208733727E+00 1.1546249809050639E+00 2.0741439365038556E+00 + 33 1 1.1534057032122748E-01 2.5789980439011053E+00 2.2303030724114246E+00 2.2695177494557641E+00 + 34 2 -2.0590918634609698E-01 6.7188326433244958E+00 5.0274902077599082E+00 7.0466394028585562E+00 + 35 1 1.0721155781927211E-01 6.4009802362616730E+00 4.4045226890456011E+00 6.4719907227395035E-01 + 36 1 1.1823488614823419E-01 6.0453043590359563E+00 5.7547786630259594E+00 6.9146816574097389E+00 diff --git a/src/interface/LAMMPS/src/USER-NNP/fix_nnp.cpp b/src/interface/LAMMPS/src/USER-NNP/fix_nnp.cpp index 8afd32e9b8..808dc0a8e7 100644 --- a/src/interface/LAMMPS/src/USER-NNP/fix_nnp.cpp +++ b/src/interface/LAMMPS/src/USER-NNP/fix_nnp.cpp @@ -484,6 +484,7 @@ double FixNNP::QEq_f(const gsl_vector *v) //MPI_Allreduce(E_qeq_loc,E_qeq,1,MPI_DOUBLE,MPI_SUM,world); + fprintf(stderr, "EQeq = %24.16E\n", E_qeq); return E_qeq; } @@ -575,6 +576,7 @@ void FixNNP::QEq_df(const gsl_vector *v, gsl_vector *dEdQ) for (i = 0; i < nall; i++){ grad_i = gsl_vector_get(dEdQ,i); gsl_vector_set(dEdQ,i,grad_i - (grad_sum)/nall); + fprintf(stderr, "dEQeq[%d] = %24.16E\n", i, gsl_vector_get(dEdQ,i)); //gsl_vector_set(dEdQ,i,grad_i); } @@ -624,6 +626,7 @@ void FixNNP::calculate_QEqCharges() QEq_minimizer.fdf = &QEq_fdf_wrap; QEq_minimizer.params = this; + fprintf(stderr, "q[%d] = %24.16E\n", atom->tag[0], q[0]); //q[ 0] = 9.0172983387062006E-02; //q[ 1] = 1.3641844939732600E-01; //q[ 2] = 1.1534057032122748E-01; @@ -689,12 +692,15 @@ void FixNNP::calculate_QEqCharges() //exit(1); // TODO: is bfgs2 standard ? + //T = gsl_multimin_fdfminimizer_conjugate_fr; // minimization algorithm //T = gsl_multimin_fdfminimizer_conjugate_pr; // minimization algorithm + //T = gsl_multimin_fdfminimizer_steepest_descent; // minimization algorithm T = gsl_multimin_fdfminimizer_vector_bfgs2; s = gsl_multimin_fdfminimizer_alloc(T, nsize); gsl_multimin_fdfminimizer_set(s, &QEq_minimizer, Q, nnp->step, nnp->min_tol); // tol = 0 might be expensive ??? do { + fprintf(stderr, "eqeq-iter %zu\n", iter); iter++; qsum_it = 0.0; gradsum = 0.0; diff --git a/src/interface/LAMMPS/src/USER-NNP/pair_nnp.cpp b/src/interface/LAMMPS/src/USER-NNP/pair_nnp.cpp index 71e04ae8af..98a27dfcfd 100644 --- a/src/interface/LAMMPS/src/USER-NNP/pair_nnp.cpp +++ b/src/interface/LAMMPS/src/USER-NNP/pair_nnp.cpp @@ -1332,6 +1332,10 @@ void PairNNP::kspace_setup() { std::cout << "Box vol :" << volume << '\n'; std::cout << "Real cut :" << real_cut << '\n'; fprintf(stderr, "Recip cut : %24.16E\n", recip_cut); + fprintf(stderr, "KXMAX : %d\n", kxmax); + fprintf(stderr, "KYMAX : %d\n", kymax); + fprintf(stderr, "KZMAX : %d\n", kzmax); + fprintf(stderr, "kcount : %d\n", kcount); std::cout << "KXMAX :" << kxmax << '\n'; std::cout << "KYMAX :" << kymax << '\n'; std::cout << "KZMAX :" << kzmax << '\n'; @@ -1389,13 +1393,14 @@ void PairNNP::kspace_coeffs() for (l = 1; l <= kymax; l++) { sqk = (unitk[0]*k) * (unitk[0]*k) + (unitk[1]*l) * (unitk[1]*l); if (sqk <= gsqmx) { - fprintf(stderr, "sqk 2 = %24.16E, k %d l %d\n", sqrt(sqk), k, l); + fprintf(stderr, "sqk 2 = %24.16E, k %d l %d\n", sqrt(sqk), k, l); kxvecs[kcount] = k; kyvecs[kcount] = l; kzvecs[kcount] = 0; kcoeff[kcount] = preu*exp(-0.5*sqk*etasq)/sqk; kcount++; + fprintf(stderr, "sqk 2 = %24.16E, k %d -l %d\n", sqrt(sqk), k, l); kxvecs[kcount] = k; kyvecs[kcount] = -l; kzvecs[kcount] = 0; @@ -1411,13 +1416,14 @@ void PairNNP::kspace_coeffs() for (m = 1; m <= kzmax; m++) { sqk = (unitk[1]*l) * (unitk[1]*l) + (unitk[2]*m) * (unitk[2]*m); if (sqk <= gsqmx) { - fprintf(stderr, "sqk 3 = %24.16E, l %d m %d\n", sqrt(sqk), l, m); + fprintf(stderr, "sqk 3 = %24.16E, l %d m %d\n", sqrt(sqk), l, m); kxvecs[kcount] = 0; kyvecs[kcount] = l; kzvecs[kcount] = m; kcoeff[kcount] = preu*exp(-0.5*sqk*etasq)/sqk; kcount++; + fprintf(stderr, "sqk 3 = %24.16E, l %d -m %d\n", sqrt(sqk), l, m); kxvecs[kcount] = 0; kyvecs[kcount] = l; kzvecs[kcount] = -m; @@ -1433,13 +1439,14 @@ void PairNNP::kspace_coeffs() for (m = 1; m <= kzmax; m++) { sqk = (unitk[0]*k) * (unitk[0]*k) + (unitk[2]*m) * (unitk[2]*m); if (sqk <= gsqmx) { - fprintf(stderr, "sqk 4 = %24.16E, k %d m %d\n", sqrt(sqk), k, m); + fprintf(stderr, "sqk 4 = %24.16E, k %d m %d\n", sqrt(sqk), k, m); kxvecs[kcount] = k; kyvecs[kcount] = 0; kzvecs[kcount] = m; kcoeff[kcount] = preu*exp(-0.5*sqk*etasq)/sqk; kcount++; + fprintf(stderr, "sqk 4 = %24.16E, k %d -m %d\n", sqrt(sqk), k, m); kxvecs[kcount] = k; kyvecs[kcount] = 0; kzvecs[kcount] = -m; @@ -1457,25 +1464,28 @@ void PairNNP::kspace_coeffs() sqk = (unitk[0]*k) * (unitk[0]*k) + (unitk[1]*l) * (unitk[1]*l) + (unitk[2]*m) * (unitk[2]*m); if (sqk <= gsqmx) { - fprintf(stderr, "sqk 5 = %24.16E, k %d l %d m %d\n", sqrt(sqk), k, l, m); + fprintf(stderr, "sqk 5 = %24.16E, k %d l %d m %d\n", sqrt(sqk), k, l, m); kxvecs[kcount] = k; kyvecs[kcount] = l; kzvecs[kcount] = m; kcoeff[kcount] = preu*exp(-0.5*sqk*etasq)/sqk; kcount++; + fprintf(stderr, "sqk 5 = %24.16E, k %d -l %d m %d\n", sqrt(sqk), k, l, m); kxvecs[kcount] = k; kyvecs[kcount] = -l; kzvecs[kcount] = m; kcoeff[kcount] = preu*exp(-0.5*sqk*etasq)/sqk; kcount++; + fprintf(stderr, "sqk 5 = %24.16E, k %d l %d -m %d\n", sqrt(sqk), k, l, m); kxvecs[kcount] = k; kyvecs[kcount] = l; kzvecs[kcount] = -m; kcoeff[kcount] = preu*exp(-0.5*sqk*etasq)/sqk; kcount++; + fprintf(stderr, "sqk 5 = %24.16E, k %d -l %d -m %d\n", sqrt(sqk), k, l, m); kxvecs[kcount] = k; kyvecs[kcount] = -l; kzvecs[kcount] = -m; From eb7c64ac5223e1c2ab0158bfefae1dbae7300fbf Mon Sep 17 00:00:00 2001 From: ekocer Date: Fri, 20 Sep 2024 13:38:09 +0200 Subject: [PATCH 20/33] 4G-HDNNP-prediction production version --- src/interface/LAMMPS/src/USER-NNP/fix_nnp.cpp | 976 +++----- src/interface/LAMMPS/src/USER-NNP/fix_nnp.h | 61 +- .../LAMMPS/src/USER-NNP/kspace_nnp.cpp | 2113 +++++++++++++++++ .../LAMMPS/src/USER-NNP/kspace_nnp.h | 269 +++ .../LAMMPS/src/USER-NNP/pair_nnp.cpp | 1318 ++++------ src/interface/LAMMPS/src/USER-NNP/pair_nnp.h | 51 +- src/interface/makefile | 2 +- src/libnnp/Atom.cpp | 6 +- src/libnnp/Atom.h | 3 +- src/libnnp/Ewald.cpp | 171 ++ src/libnnp/Ewald.h | 115 + src/libnnp/Kspace.cpp | 44 +- src/libnnp/Kspace.h | 23 +- src/libnnp/Mode.cpp | 120 +- src/libnnp/Mode.h | 64 +- src/libnnp/Prediction.cpp | 16 +- src/libnnp/Settings.cpp | 2 + src/libnnp/Structure.cpp | 107 +- src/libnnp/Structure.h | 23 +- src/libnnpif/LAMMPS/InterfaceLammps.cpp | 117 +- src/libnnpif/LAMMPS/InterfaceLammps.h | 26 +- 21 files changed, 3951 insertions(+), 1676 deletions(-) create mode 100644 src/interface/LAMMPS/src/USER-NNP/kspace_nnp.cpp create mode 100644 src/interface/LAMMPS/src/USER-NNP/kspace_nnp.h create mode 100644 src/libnnp/Ewald.cpp create mode 100644 src/libnnp/Ewald.h diff --git a/src/interface/LAMMPS/src/USER-NNP/fix_nnp.cpp b/src/interface/LAMMPS/src/USER-NNP/fix_nnp.cpp index 808dc0a8e7..3b18461599 100644 --- a/src/interface/LAMMPS/src/USER-NNP/fix_nnp.cpp +++ b/src/interface/LAMMPS/src/USER-NNP/fix_nnp.cpp @@ -18,6 +18,7 @@ #include #include #include "pair_nnp.h" +#include "kspace_nnp.h" #include "atom.h" #include "comm.h" #include "domain.h" // check for periodicity @@ -49,38 +50,31 @@ using namespace nnp; FixNNP::FixNNP(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), - matvecs (0 ), - qeq_time (0.0 ), nnp (nullptr), + kspacennp (nullptr), list (nullptr), pertype_option(nullptr), + nnpflag (0 ), + kspaceflag (0 ), + ngroup (0 ), periodic (false ), qRef (0.0 ), Q (nullptr), - coords (nullptr), - xf (nullptr), - yf (nullptr), - zf (nullptr), - xbuf (nullptr), - ntotal (0 ), - xbufsize (0 ), - nevery (0 ), - nnpflag (0 ), - n (0 ), - N (0 ), - m_fill (0 ), - n_cap (0 ), - m_cap (0 ), - pack_flag (0 ), - ngroup (0 ), - nprev (0 ), - Q_hist (nullptr), - p (nullptr), - q (nullptr), - r (nullptr), - d (nullptr) -{ - if (narg<9 || narg>10) error->all(FLERR,"Illegal fix nnp command"); + type_all (nullptr), + type_loc (nullptr), + qall (nullptr), + qall_loc (nullptr), + dEdQ_all (nullptr), + dEdQ_loc (nullptr), + xx (nullptr), + xy (nullptr), + xz (nullptr), + xx_loc (nullptr), + xy_loc (nullptr), + xz_loc (nullptr) + +{ + if (narg<9 || narg>11) error->all(FLERR,"Illegal fix nnp command"); nevery = utils::inumeric(FLERR,arg[3],false,lmp); if (nevery <= 0) error->all(FLERR,"Illegal fix nnp command"); @@ -90,7 +84,10 @@ FixNNP::FixNNP(LAMMPS *lmp, int narg, char **arg) : strcpy(pertype_option,arg[8]); nnp = nullptr; + kspacennp = nullptr; nnp = (PairNNP *) force->pair_match("^nnp",0); + kspacennp = (KSpaceNNP *) force->kspace_match("^nnp",0); + nnp->chi = nullptr; nnp->hardness = nullptr; nnp->sigmaSqrtPi = nullptr; @@ -103,37 +100,21 @@ FixNNP::FixNNP(LAMMPS *lmp, int narg, char **arg) : nnp->min_tol = utils::numeric(FLERR,arg[5],false,lmp); //tolerance nnp->step = utils::numeric(FLERR,arg[6],false,lmp); //initial nnp->step size nnp->maxit = utils::inumeric(FLERR,arg[7],false,lmp); //maximum number of iterations - + nnp->minim_init_style = utils::inumeric(FLERR,arg[10],false,lmp); //initialization style // TODO: check these initializations and allocations - coords = xf = yf = zf = nullptr; - xbuf = nullptr; int natoms = atom->natoms; - int nloc = atom->nlocal; - xbufsize = 3*natoms; - memory->create(coords,3*natoms,"fix_nnp:coords"); - memory->create(xbuf,xbufsize,"fix_nnp:buf"); - xf = &coords[0*natoms]; - yf = &coords[1*natoms]; - zf = &coords[2*natoms]; - ntotal = 0; - - /* - * - * n = n_cap = 0; - N = 0; - m_fill = m_cap = 0; - pack_flag = 0; - Q = NULL; - nprev = 4; - comm_forward = comm_reverse = 1; - Q_hist = NULL; - grow_arrays(atom->nmax); - atom->add_callback(0); - for (int i = 0; i < atom->nmax; i++) - for (int j = 0; j < nprev; ++j) - Q_hist[i][j] = 0; - */ + + // TODO: these are not necessary in case of periodic systems + memory->create(xx,atom->natoms,"fix_nnp:xx"); + memory->create(xy,atom->natoms,"fix_nnp:xy"); + memory->create(xz,atom->natoms,"fix_nnp:xz"); + memory->create(xx_loc,atom->natoms,"fix_nnp:xx_loc"); + memory->create(xy_loc,atom->natoms,"fix_nnp:xy_loc"); + memory->create(xz_loc,atom->natoms,"fix_nnp:xz_loc"); + memory->create(type_loc,atom->natoms,"fix_nnp:type_loc"); + memory->create(type_all,atom->natoms,"fix_nnp:type_all"); + } /* ---------------------------------------------------------------------- */ @@ -143,21 +124,26 @@ FixNNP::~FixNNP() if (copymode) return; delete[] pertype_option; - - // unregister callbacks to this fix from Atom class - atom->delete_callback(id,0); - - //memory->destroy(Q_hist); + memory->destroy(nnp->chi); memory->destroy(nnp->hardness); memory->destroy(nnp->sigmaSqrtPi); memory->destroy(nnp->gammaSqrt2); - memory->destroy(xbuf); - memory->destroy(coords); - memory->destroy(xf); - memory->destroy(yf); - memory->destroy(zf); + memory->destroy(qall); + memory->destroy(qall_loc); + memory->destroy(dEdQ_loc); + memory->destroy(dEdQ_all); + + memory->destroy(xx); + memory->destroy(xy); + memory->destroy(xz); + memory->destroy(xx_loc); + memory->destroy(xy_loc); + memory->destroy(xz_loc); + memory->destroy(type_loc); + memory->destroy(type_all); + } void FixNNP::post_constructor() @@ -193,13 +179,14 @@ void FixNNP::init() neighbor->requests[irequest]->ghost = 1; isPeriodic(); + // TODO : do we really need a full NL in periodic cases ? if (periodic) { // periodic : full neighborlist neighbor->requests[irequest]->half = 0; neighbor->requests[irequest]->full = 1; - nnp->ewaldPrecision = nnp->interface.getEwaldPrecision(); // read precision from n2p2 } + allocate_QEq(); } void FixNNP::pertype_parameters(char *arg) @@ -220,20 +207,40 @@ void FixNNP::allocate_QEq() memory->create(nnp->sigmaSqrtPi,ne,"qeq:nnp->sigmaSqrtPi"); memory->create(nnp->gammaSqrt2,ne,ne,"qeq:nnp->gammaSqrt2"); memory->create(nnp->screening_info,4,"qeq:screening"); - - // TODO: check, these communications are from original LAMMPS code - /*MPI_Bcast(&nnp->chi[1],nloc,MPI_DOUBLE,0,world); - MPI_Bcast(&nnp->hardness[1],nloc,MPI_DOUBLE,0,world); - MPI_Bcast(&nnp->sigma[1],nloc,MPI_DOUBLE,0,world);*/ + memory->create(qall,atom->natoms,"qeq:qall"); + memory->create(qall_loc,atom->natoms,"qeq:qall_loc"); + memory->create(dEdQ_loc,atom->natoms,"qeq:dEdQ_loc"); + memory->create(dEdQ_all,atom->natoms,"qeq:dEdQ_all"); + + // Initialization + for (int i =0; i < atom->natoms; i++){ + nnp->chi[i] = 0.0; + } + for (int i = 0; i < ne; i++){ + nnp->hardness[i] = 0.0; + nnp->sigmaSqrtPi[i] = 0.0; + for (int j = 0; j < ne; j++){ + nnp->gammaSqrt2[i][j] = 0.0; + } + } + for (int i = 0; i < 4; i++){ + nnp->screening_info[i] = 0.0; + } } // Deallocate QEq arrays void FixNNP::deallocate_QEq() { + memory->destroy(nnp->chi); memory->destroy(nnp->hardness); memory->destroy(nnp->sigmaSqrtPi); memory->destroy(nnp->gammaSqrt2); memory->destroy(nnp->screening_info); + memory->destroy(qall); + memory->destroy(qall_loc); + memory->destroy(dEdQ_loc); + memory->destroy(dEdQ_all); + } void FixNNP::init_list(int /*id*/, NeighList *ptr) @@ -246,6 +253,50 @@ void FixNNP::setup_pre_force(int vflag) pre_force(vflag); } +void FixNNP::min_setup_pre_force(int vflag) +{ + setup_pre_force(vflag); +} + +void FixNNP::min_pre_force(int vflag) +{ + pre_force(vflag); +} + +// Main calculation routine, runs before pair->compute at each timennp->step +void FixNNP::pre_force(int /*vflag*/) { + + double *q = atom->q; + double Qtot_loc = 0.0; + int n = atom->nlocal; + int j,jmap; + + //deallocate_QEq(); + //allocate_QEq(); + + if(periodic) { + //force->kspace->setup(); + kspacennp->ewald_sfexp(); + } + + // Calculate atomic electronegativities \Chi_i + calculate_electronegativities(); + + // Calculate the current total charge + for (int i = 0; i < n; i++) { + //std::cout << q[i] << '\n'; + Qtot_loc += q[i]; + } + MPI_Allreduce(&Qtot_loc,&qRef,1,MPI_DOUBLE,MPI_SUM,world); + + //TODO + calculate_erfc_terms(); + + // Minimize QEq energy and calculate atomic charges + calculate_QEqCharges(); + +} + void FixNNP::calculate_electronegativities() { // Run first set of atomic NNs @@ -277,103 +328,55 @@ void FixNNP::process_first_network() } } -void FixNNP::min_setup_pre_force(int vflag) -{ - setup_pre_force(vflag); -} - -void FixNNP::min_pre_force(int vflag) +// This routine is called once. Complementary error function terms are calculated and stored +void FixNNP::calculate_erfc_terms() { - pre_force(vflag); -} - -// Main calculation routine, runs before pair->compute at each timennp->step -void FixNNP::pre_force(int /*vflag*/) { - - double *q = atom->q; - - deallocate_QEq(); - allocate_QEq(); - - if(periodic) nnp->kspace_setup(); - - // Calculate atomic electronegativities \Chi_i - calculate_electronegativities(); - - // Calculate the current total charge - // TODO: communication - double Qtot = 0.0; - int n = atom->nlocal; - for (int i = 0; i < n; i++) { - Qtot += q[i]; - } - // TODO: qRef was just set before in calculate_electronegativities() to - // structure.chargeRef, why is it reset here already? - qRef = Qtot; - - auto start = high_resolution_clock::now(); - // Minimize QEq energy and calculate atomic charges - calculate_QEqCharges(); + int i,j,jmap; + int nlocal = atom->nlocal; + int *tag = atom->tag; + int *type = atom->type; - auto stop = high_resolution_clock::now(); - auto duration = duration_cast(stop - start); - std::cout << "CalculateQeqCharges : " << duration.count() << '\n'; + double **x = atom->x; + double eta; - /*Qtot = 0.0; - for (int i=0; i < atom->nlocal; i++) + int maxnumneigh = 0; + // TODO is this already available in LAMMPS ? + for (int i = 0; i < nlocal; i++) { - std::cout << atom->q[i] << '\n'; - Qtot += atom->q[i]; + int nneigh = list->numneigh[i]; + if (nneigh > maxnumneigh) maxnumneigh = nneigh; + } + + //maxnumneigh = 100000; + // allocate and initialize + memory->create(nnp->erfc_val,nlocal+1,maxnumneigh+1,"fix_nnp:erfc_val"); + + for (int i = 0; i < nlocal; i++){ + for (int j = 0; j < maxnumneigh; j++) + nnp->erfc_val[i][j] = 0.0; } - std::cout << "Total charge : " << Qtot << '\n'; //TODO: remove, for debugging - */ - - /*gather_positions(); // parallelization based on dump_dcd.cpp - if (comm->me != 0) + if (periodic) { - for (int i = 0; i < 12; i++) + eta = 1 / kspacennp->g_ewald; // LAMMPS truncation + double sqrt2eta = (sqrt(2.0) * eta); + for (i = 0; i < nlocal; i++) { - std::cout << xf[i] << '\t' << yf[i] << '\t' << zf[i] << '\n'; - } - for (int i = 0; i < 36; i++) - { - //std::cout << xbuf[i] << '\n'; + for (int jj = 0; jj < list->numneigh[i]; ++jj) { + j = list->firstneigh[i][jj]; + j &= NEIGHMASK; + jmap = atom->map(tag[j]); + double const dx = x[i][0] - x[j][0]; + double const dy = x[i][1] - x[j][1]; + double const dz = x[i][2] - x[j][2]; + double const rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)) * nnp->cflength; + nnp->erfc_val[i][jj] = (erfc(rij/sqrt2eta) - erfc(rij/nnp->gammaSqrt2[type[i]-1][type[jmap]-1])) / rij; + } } } - - exit(0); - - - for (int i = 0; i < n; i++) { - std::cout << atom->q[i] << '\n'; - } - exit(0);*/ - - /*double t_start, t_end; - - if (update->ntimennp->step % nevery) return; - if (comm->me == 0) t_start = MPI_Wtime(); - - n = atom->nlocal; - N = atom->nlocal + atom->nghost; - - // grow arrays if necessary - // need to be atom->nmax in length - - if (atom->nmax > nmax) reallocate_storage(); - if (n > n_cap * DANGER_ZONE || m_fill > m_cap * DANGER_ZONE) - //reallocate_matrix(); - */ - /*if (comm->me == 0) { - t_end = MPI_Wtime(); - qeq_time = t_end - t_start; - }*/ } - // QEq energy function, $E_{QEq}$ -// TODO: communication double FixNNP::QEq_f(const gsl_vector *v) { int i,j,jmap; @@ -390,101 +393,106 @@ double FixNNP::QEq_f(const gsl_vector *v) double E_real,E_recip,E_self; // for periodic examples double iiterm,ijterm; + double eta; + + if(periodic) eta = 1 / kspacennp->g_ewald; // LAMMPS truncation - // TODO: indices & electrostatic energy E_qeq = 0.0; + E_qeq_loc = 0.0; E_scr = 0.0; + E_scr_loc = 0.0; nnp->E_elec = 0.0; + if (periodic) { - //TODO: add an i-j loop, j over neighbors (realcutoff) - double sqrt2eta = (sqrt(2.0) * nnp->ewaldEta); - double c1 = 0; // counter for real-space operations + double sqrt2eta = (sqrt(2.0) * eta); E_recip = 0.0; E_real = 0.0; E_self = 0.0; - //fprintf(stderr, "ETA = %24.16E\n", nnp->ewaldEta); for (i = 0; i < nlocal; i++) // over local atoms { - double const qi = gsl_vector_get(v, i); + double const qi = gsl_vector_get(v, tag[i]-1); double qi2 = qi * qi; // Self term - E_self += qi2 * (1 / (2.0 * nnp->sigmaSqrtPi[type[i]-1]) - - 1 / (sqrt(2.0 * M_PI) * nnp->ewaldEta)); - //fprintf(stderr, "q(%3d) = %24.16E, J = %24.16E\n", i, qi, nnp->hardness[type[i]-1]); - E_qeq += nnp->chi[i] * qi - + 0.5 * nnp->hardness[type[i]-1] * qi2; - E_scr -= qi2 / (2.0 * nnp->sigmaSqrtPi[type[i]-1]); // self screening term + E_self += qi2 * (1 / (2.0 * nnp->sigmaSqrtPi[type[i]-1]) - 1 / (sqrt(2.0 * M_PI) * eta)); + E_qeq_loc += nnp->chi[i] * qi + 0.5 * nnp->hardness[type[i]-1] * qi2; + E_scr -= qi2 / (2.0 * nnp->sigmaSqrtPi[type[i]-1]); // self screening term TODO:parallel ? // Real Term - // TODO: we loop over the full neighbor list, this can be optimized + // TODO: we loop over the full neighbor list, could this be optimized ? for (int jj = 0; jj < list->numneigh[i]; ++jj) { j = list->firstneigh[i][jj]; j &= NEIGHMASK; - jmap = atom->map(tag[j]); //TODO: check - double const qj = gsl_vector_get(v, jmap); + jmap = atom->map(tag[j]); + double const qj = gsl_vector_get(v, tag[j]-1); // mapping based on tags double const dx = x[i][0] - x[j][0]; double const dy = x[i][1] - x[j][1]; double const dz = x[i][2] - x[j][2]; double const rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)) * nnp->cflength; - double erfcRij = (erfc(rij / sqrt2eta) - erfc(rij / nnp->gammaSqrt2[type[i]-1][type[jmap]-1])) / rij; - double real = 0.5 * qi * qj * erfcRij; + //double erfcRij = (erfc(rij / sqrt2eta) - erfc(rij / nnp->gammaSqrt2[type[i]-1][type[jmap]-1])) / rij; + //double real = 0.5 * qi * qj * erfcRij; + double real = 0.5 * qi * qj * nnp->erfc_val[i][jj]; E_real += real; if (rij <= nnp->screening_info[2]) { - E_scr += 0.5 * qi * qj * erf(rij/nnp->gammaSqrt2[type[i]-1][type[jmap]-1])*(nnp->screening_f(rij) - 1) / rij; + E_scr += 0.5 * qi * qj * + erf(rij/nnp->gammaSqrt2[type[i]-1][type[jmap]-1])*(nnp->screening_f(rij) - 1) / rij; } } } // Reciprocal Term - for (int k = 0; k < nnp->kcount; k++) // over k-space + if (kspacennp->ewaldflag) // Ewald Sum { - //fprintf(stderr, "kcoeff[%d] = %24.16E\n", k, nnp->kcoeff[k]); - nnp->sf_real[k] = 0.0; - nnp->sf_im[k] = 0.0; - // TODO: this loop over all atoms can be replaced by a MPIallreduce ? - for (i = 0; i < nall; i++) //TODO: discuss this additional inner loop - { - double const qi = gsl_vector_get(v,i); - nnp->sf_real[k] += qi * nnp->sfexp_rl[k][i]; - nnp->sf_im[k] += qi * nnp->sfexp_im[k][i]; - } - // TODO: sf_real->sf_real_all or MPIAllreduce for E_recip ? - //fprintf(stderr, "sfexp %d : %24.16E\n", k, nnp->kcoeff[k] * (pow(sf_real,2) + pow(sf_im,2))); - E_recip += nnp->kcoeff[k] * (pow(nnp->sf_real[k],2) + pow(nnp->sf_im[k],2)); + // Calls the charge equilibration energy calculation routine in the KSpace base class + // Returns reciprocal energy + E_recip = kspacennp->compute_ewald_eqeq(v); + } + else if (kspacennp->pppmflag) // PPPM + { + //TODO: add contributions to Eqeq for PPPM style + kspacennp->particle_map(); + kspacennp->make_rho_qeq(v); // map my particle charge onto my local 3d density grid + E_recip = kspacennp->compute_pppm_eqeq(); // TODO: WIP } - nnp->E_elec = E_real + E_self + E_recip; - E_qeq += nnp->E_elec; + nnp->E_elec = E_real + E_self; // do not add E_recip, it is already global + E_qeq_loc += nnp->E_elec; }else { // first loop over local atoms for (i = 0; i < nlocal; i++) { - double const qi = gsl_vector_get(v,i); - // add i terms here - iiterm = qi * qi / (2.0 * nnp->sigmaSqrtPi[type[i]-1]); - E_qeq += iiterm + nnp->chi[i]*qi + 0.5*nnp->hardness[type[i]-1]*qi*qi; + double const qi = gsl_vector_get(v,tag[i]-1); + double qi2 = qi * qi; + // add i terms + iiterm = qi2 * (1 / (2.0 * nnp->sigmaSqrtPi[type[i]-1]) + (0.5 * nnp->hardness[type[i]-1])); + E_qeq_loc += iiterm + nnp->chi[i] * qi; nnp->E_elec += iiterm; - E_scr -= iiterm; - // second loop over 'all' atoms - for (j = i + 1; j < nall; j++) { + E_scr -= iiterm; //TODO parallel ? + // Looping over all atoms (parallelization of necessary arrays has been done beforehand) + for (j = 0; j < nall; j++) { double const qj = gsl_vector_get(v, j); - double const dx = x[j][0] - x[i][0]; - double const dy = x[j][1] - x[i][1]; - double const dz = x[j][2] - x[i][2]; + double const dx = xx[j] - x[i][0]; + double const dy = xy[j] - x[i][1]; + double const dz = xz[j] - x[i][2]; double const rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)) * nnp->cflength; - ijterm = (erf(rij / nnp->gammaSqrt2[type[i]-1][type[j]-1]) / rij); - E_qeq += ijterm * qi * qj; - nnp->E_elec += ijterm; - if(rij <= nnp->screening_info[2]) { - E_scr += ijterm * (nnp->screening_f(rij) - 1); + if (rij != 0.0) //TODO check + { + ijterm = (erf(rij / nnp->gammaSqrt2[type[i]-1][type_all[j]-1]) / rij); + E_qeq_loc += 0.5 * ijterm * qi * qj; + nnp->E_elec += ijterm; + if(rij <= nnp->screening_info[2]) { + E_scr += ijterm * (nnp->screening_f(rij) - 1); + } } } } } + //TODO: add communication steps for E_elec !!! nnp->E_elec = nnp->E_elec + E_scr; // add screening energy - //MPI_Allreduce(E_qeq_loc,E_qeq,1,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(&E_qeq_loc,&E_qeq,1,MPI_DOUBLE,MPI_SUM,world); // MPI_SUM of local QEQ contributions - fprintf(stderr, "EQeq = %24.16E\n", E_qeq); + if (periodic) E_qeq += E_recip; // adding already all-reduced reciprocal part now + + //fprintf(stderr, "Erecip = %24.16E\n", E_recip); return E_qeq; } @@ -495,7 +503,6 @@ double FixNNP::QEq_f_wrap(const gsl_vector *v, void *params) } // QEq energy gradient, $\partial E_{QEq} / \partial Q_i$ -// TODO: communication void FixNNP::QEq_df(const gsl_vector *v, gsl_vector *dEdQ) { int i,j,jmap; @@ -508,79 +515,95 @@ void FixNNP::QEq_df(const gsl_vector *v, gsl_vector *dEdQ) double *q = atom->q; double grad; + double grad_sum_loc; double grad_sum; + double grad_recip; // reciprocal space contribution to the gradient double grad_i; - double jsum,ksum; //summation over neighbors & kspace respectively + double jsum; //summation over neighbors & kspace respectively double recip_sum; - //gsl_vector *dEdQ_loc; - //dEdQ_loc = gsl_vector_alloc(nsize); + double eta; + + if (periodic) eta = 1 / kspacennp->g_ewald; // LAMMPS truncation + grad_sum = 0.0; + grad_sum_loc = 0.0; if (periodic) { - double sqrt2eta = (sqrt(2.0) * nnp->ewaldEta); + double sqrt2eta = (sqrt(2.0) * eta); for (i = 0; i < nlocal; i++) // over local atoms { - double const qi = gsl_vector_get(v,i); + double const qi = gsl_vector_get(v,tag[i]-1); // Reciprocal contribution - ksum = 0.0; - for (int k = 0; k < nnp->kcount; k++) // over k-space + if (kspacennp->ewaldflag) + { + grad_recip = 0.0; + for (int k = 0; k < kspacennp->kcount; k++) // over k-space + { + grad_recip += 2.0 * kspacennp->kcoeff[k] * + (kspacennp->sf_real[k] * kspacennp->sfexp_rl[k][i] + + kspacennp->sf_im[k] * kspacennp->sfexp_im[k][i]); + } + } + else if (kspacennp->pppmflag) { - ksum += 2.0 * nnp->kcoeff[k] * - (nnp->sf_real[k] * nnp->sfexp_rl[k][i] + nnp->sf_im[k] * nnp->sfexp_im[k][i]); + //TODO: calculate dEdQ_i for a given local atom i + grad_recip = kspacennp->compute_pppm_dEdQ(i); } // Real contribution - over neighbors jsum = 0.0; for (int jj = 0; jj < list->numneigh[i]; ++jj) { j = list->firstneigh[i][jj]; j &= NEIGHMASK; - jmap = atom->map(tag[j]); //TODO: check - double const qj = gsl_vector_get(v, jmap); - double const dx = x[i][0] - x[j][0]; - double const dy = x[i][1] - x[j][1]; - double const dz = x[i][2] - x[j][2]; - double const rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)) * nnp->cflength; - double erfcRij = (erfc(rij / sqrt2eta) - erfc(rij / nnp->gammaSqrt2[type[i]-1][type[jmap]-1])); - jsum += qj * erfcRij / rij; + double const qj = gsl_vector_get(v, tag[j]-1); + //jmap = atom->map(tag[j]); + //double const dx = x[i][0] - x[j][0]; + //double const dy = x[i][1] - x[j][1]; + //double const dz = x[i][2] - x[j][2]; + //double const rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)) * nnp->cflength; + //double erfcRij = (erfc(rij / sqrt2eta) - erfc(rij / nnp->gammaSqrt2[type[i]-1][type[jmap]-1])); + //jsum += qj * erfcRij / rij; + jsum += qj * nnp->erfc_val[i][jj]; } - grad = jsum + ksum + nnp->chi[i] + nnp->hardness[type[i]-1]*qi + - qi * (1/(nnp->sigmaSqrtPi[type[i]-1])- 2/(nnp->ewaldEta * sqrt(2.0 * M_PI))); - grad_sum += grad; - gsl_vector_set(dEdQ,i,grad); + grad = jsum + grad_recip + nnp->chi[i] + nnp->hardness[type[i]-1]*qi + + qi * (1/(nnp->sigmaSqrtPi[type[i]-1])- 2/(eta * sqrt(2.0 * M_PI))); + grad_sum_loc += grad; + dEdQ_loc[tag[i]-1] = grad; // fill gradient array based on tags instead of local IDs } }else { // first loop over local atoms for (i = 0; i < nlocal; i++) { // TODO: indices - double const qi = gsl_vector_get(v,i); + double const qi = gsl_vector_get(v,tag[i]-1); // second loop over 'all' atoms jsum = 0.0; + // Looping over all atoms (parallelization of necessary arrays has been done beforehand) for (j = 0; j < nall; j++) { - if (j != i) { + { double const qj = gsl_vector_get(v, j); - double const dx = x[j][0] - x[i][0]; - double const dy = x[j][1] - x[i][1]; - double const dz = x[j][2] - x[i][2]; + double const dx = xx[j] - x[i][0]; + double const dy = xy[j] - x[i][1]; + double const dz = xz[j] - x[i][2]; double const rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)) * nnp->cflength; - jsum += qj * erf(rij / nnp->gammaSqrt2[type[i]-1][type[j]-1]) / rij; + if (rij != 0.0) jsum += qj * erf(rij / nnp->gammaSqrt2[type[i]-1][type_all[j]-1]) / rij; } } grad = nnp->chi[i] + nnp->hardness[type[i]-1]*qi + qi/(nnp->sigmaSqrtPi[type[i]-1]) + jsum; - grad_sum += grad; - gsl_vector_set(dEdQ,i,grad); + grad_sum_loc += grad; + dEdQ_loc[tag[i]-1] = grad; + //gsl_vector_set(dEdQ,i,grad); } } - // Gradient projection //TODO: communication ? + MPI_Allreduce(dEdQ_loc,dEdQ_all,atom->natoms,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(&grad_sum_loc,&grad_sum,1,MPI_DOUBLE,MPI_SUM,world); + + // Gradient projection for (i = 0; i < nall; i++){ - grad_i = gsl_vector_get(dEdQ,i); + grad_i = dEdQ_all[i]; gsl_vector_set(dEdQ,i,grad_i - (grad_sum)/nall); - fprintf(stderr, "dEQeq[%d] = %24.16E\n", i, gsl_vector_get(dEdQ,i)); - //gsl_vector_set(dEdQ,i,grad_i); } - - //MPI_Allreduce(dEdQ_loc,dEdQ,atom->natoms,MPI_DOUBLE,MPI_SUM,world); } // QEq energy gradient - wrapper @@ -603,13 +626,14 @@ void FixNNP::QEq_fdf_wrap(const gsl_vector *v, void *params, double *E, gsl_vect } // Main minimization routine -// TODO: communication void FixNNP::calculate_QEqCharges() { size_t iter = 0; int status; int i,j; int nsize; + int nlocal; + int *tag = atom->tag; double *q = atom->q; double qsum_it; @@ -618,6 +642,7 @@ void FixNNP::calculate_QEqCharges() double df,alpha; nsize = atom->natoms; // total number of atoms + nlocal = atom->nlocal; // total number of atoms gsl_vector *Q; // charge vector QEq_minimizer.n = nsize; // it should be n_all in the future @@ -626,122 +651,112 @@ void FixNNP::calculate_QEqCharges() QEq_minimizer.fdf = &QEq_fdf_wrap; QEq_minimizer.params = this; - fprintf(stderr, "q[%d] = %24.16E\n", atom->tag[0], q[0]); - //q[ 0] = 9.0172983387062006E-02; - //q[ 1] = 1.3641844939732600E-01; - //q[ 2] = 1.1534057032122748E-01; - //q[ 3] = -2.6183165626861749E-01; - //q[ 4] = 1.2478853272527497E-01; - //q[ 5] = 9.9154652510639193E-02; - //q[ 6] = -2.0320633594884582E-01; - //q[ 7] = 1.5077528010356031E-01; - //q[ 8] = 1.0545961981723477E-01; - //q[ 9] = 1.0721155781927211E-01; - //q[10] = -2.5637106920821656E-01; - //q[11] = 1.3767024849619425E-01; - //q[12] = -2.2006091505768430E-01; - //q[13] = -2.3518637803977813E-01; - //q[14] = 1.1004800576876206E-01; - //q[15] = 1.2457842239861068E-01; - //q[16] = 1.1434733344402730E-01; - //q[17] = -2.8256347534442394E-01; - //q[18] = 1.2747526484297361E-01; - //q[19] = -2.3412971681479519E-01; - //q[20] = 1.1415705913922840E-01; - //q[21] = -2.7263628991795930E-01; - //q[22] = 1.1263403257973484E-01; - //q[23] = 1.1034962117814638E-01; - //q[24] = 1.1847178479117916E-01; - //q[25] = 1.3658196132808181E-01; - //q[26] = 1.3761295680984550E-01; - //q[27] = -2.7372231339107417E-01; - //q[28] = -2.2955663167309948E-01; - //q[29] = 1.3433991100513271E-01; - //q[30] = 1.2277837277223856E-01; - //q[31] = -2.2058240732065956E-01; - //q[32] = 1.1917909653994410E-01; - //q[33] = 1.2797577200732246E-01; - //q[34] = -2.0590918634609698E-01; - //q[35] = 1.1823488614823419E-01; - - // Allocation : set initial guess is the current charge vector + //fprintf(stderr, "q[%d] = %24.16E\n", atom->tag[0], q[0]); + + // Allocation + //memory->create(qall,atom->natoms,"qeq:qall"); + //memory->create(qall_loc,atom->natoms,"qeq:qall_loc"); + //memory->create(dEdQ_loc,atom->natoms,"qeq:dEdQ_loc"); + //memory->create(dEdQ_all,atom->natoms,"qeq:dEdQ_all"); + + // Initialization + for (int i =0; i < atom->natoms; i++){ + qall[i] = 0.0; + qall_loc[i] = 0.0; + dEdQ_loc[i] = 0.0; + dEdQ_all[i] = 0.0; + } + + for (int i = 0; i < atom->nlocal; i++) { + qall_loc[tag[i] - 1] = q[i]; + } + + MPI_Allreduce(qall_loc,qall,atom->natoms,MPI_DOUBLE,MPI_SUM,world); + + if (!periodic) // we need global position arrays in nonperiodic systems + { + // Initialize global arrays + for (int i = 0; i < atom->natoms; i++){ + type_loc[i] = 0; + xx_loc[i] = 0.0; + xy_loc[i] = 0.0; + xz_loc[i] = 0.0; + xx[i] = 0.0; + xy[i] = 0.0; + xz[i] = 0.0; + } + + // Create global sparse arrays here + for (int i = 0; i < atom->nlocal; i++){ + xx_loc[tag[i]-1] = atom->x[i][0]; + xy_loc[tag[i]-1] = atom->x[i][1]; + xz_loc[tag[i]-1] = atom->x[i][2]; + type_loc[tag[i]-1] = atom->type[i]; + } + MPI_Allreduce(xx_loc,xx,atom->natoms,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(xy_loc,xy,atom->natoms,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(xz_loc,xz,atom->natoms,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(type_loc,type_all,atom->natoms,MPI_DOUBLE,MPI_SUM,world); + } + + + // Set the initial guess vector Q = gsl_vector_alloc(nsize); - for (i = 0; i < nsize; i++) { - gsl_vector_set(Q,i,q[i]); - //fprintf(stderr, "q(%3d) = %16.8E\n", i, q[i]); + for (i = 0; i < nsize; i++) + { + if (nnp->minim_init_style == 0) + { + gsl_vector_set(Q, i, 0.0); + }else if (nnp->minim_init_style == 1) + { + gsl_vector_set(Q, i, qall[i]); + }else + { + error->all(FLERR,"Invalid minimization style. Allowed values are 0 and 1."); + } } - // Numeric vs. analytic derivatives check: - //fprintf(stderr, "EQeq = %24.16E\n", QEq_f(Q)); - //gsl_vector *dEdQ = gsl_vector_calloc(nsize); - //QEq_df(Q, dEdQ); - //double const delta = 1.0E-5; - //for (i = 0; i < nsize; ++i) - //{ - // double const qi = gsl_vector_get(Q, i); - // gsl_vector_set(Q, i, qi - delta); - // double const low = QEq_f(Q); - // gsl_vector_set(Q, i, qi + delta); - // double const high = QEq_f(Q); - // gsl_vector_set(Q, i, qi); - // double const numeric = (high - low) / (2.0 * delta); - // double const analytic = gsl_vector_get(dEdQ, i); - // fprintf(stderr, "NA-Check: q = %16.8E dEQeq/dq(%3d) = %16.8E / %16.8E (Numeric/Analytic), Diff: %16.8E (low: %16.8E, high: %16.8E)\n", qi, i, numeric, analytic, numeric - analytic, low, high); - //} - //gsl_vector_free(dEdQ); - //exit(1); + //memory->destroy(qall); + //memory->destroy(qall_loc); // TODO: is bfgs2 standard ? - //T = gsl_multimin_fdfminimizer_conjugate_fr; // minimization algorithm - //T = gsl_multimin_fdfminimizer_conjugate_pr; // minimization algorithm - //T = gsl_multimin_fdfminimizer_steepest_descent; // minimization algorithm T = gsl_multimin_fdfminimizer_vector_bfgs2; s = gsl_multimin_fdfminimizer_alloc(T, nsize); gsl_multimin_fdfminimizer_set(s, &QEq_minimizer, Q, nnp->step, nnp->min_tol); // tol = 0 might be expensive ??? do { - fprintf(stderr, "eqeq-iter %zu\n", iter); + //fprintf(stderr, "eqeq-iter %zu\n", iter); iter++; qsum_it = 0.0; gradsum = 0.0; - //std::cout << "iteration : " << iter << '\n'; - //std::cout << "------------------------" << '\n'; - //auto start_it = high_resolution_clock::now(); status = gsl_multimin_fdfminimizer_iterate(s); - //auto stop_it = high_resolution_clock::now(); - //auto duration_it = duration_cast(stop_it - start_it); - //std::cout << "Iteration time : " << duration_it.count() << '\n'; - // Projection (enforcing constraints) // TODO: could this be done more efficiently ? for(i = 0; i < nsize; i++) { qsum_it = qsum_it + gsl_vector_get(s->x, i); // total charge after the minimization nnp->step } - for(i = 0; i < nsize; i++) { qi = gsl_vector_get(s->x,i); gsl_vector_set(s->x,i, qi - (qsum_it-qRef)/nsize); // charge projection } - status = gsl_multimin_test_gradient(s->gradient, nnp->grad_tol); // check for convergence + // TODO: dump also iteration time ? if (status == GSL_SUCCESS) printf ("Minimum charge distribution is found at iteration : %zu\n", iter); - //fprintf(stderr, "iter %10ld q %24.16E\n", iter, gsl_vector_get(s->x, 0)); - } while (status == GSL_CONTINUE && iter < nnp->maxit); - // Read charges into LAMMPS atom->q array before deallocating - for (i = 0; i < nsize; i++) { - q[i] = gsl_vector_get(s->x,i); - //fprintf(stderr, "q(%3d) = %16.8E\n", i, q[i]); - //gsl_vector_set(Q, i, q[i]); + // Read calculated atomic charges back into local arrays for further calculations + for (int i = 0; i < atom->nlocal; i++){ + q[i] = gsl_vector_get(s->x,tag[i]-1); } // Deallocation gsl_multimin_fdfminimizer_free(s); gsl_vector_free(Q); + //memory->destroy(dEdQ_loc); + //memory->destroy(dEdQ_all); } // Check if the system is periodic @@ -750,318 +765,3 @@ void FixNNP::isPeriodic() if (domain->nonperiodic == 0) periodic = true; else periodic = false; } - - -void FixNNP::pack_positions() -{ - int m,n; - //tagint *tag = atom->tag; - double **x = atom->x; - //int *mask = atom->mask; - int nlocal = atom->nlocal; - - m = n = 0; - - for (int i = 0; i < nlocal; i++) - { - //if (mask[i] & groupbit) { - xbuf[m++] = x[i][0]; - xbuf[m++] = x[i][1]; - xbuf[m++] = x[i][2]; - //ids[n++] = tag[i]; - //} - } -} - -void FixNNP::gather_positions() -{ - int tmp,nlines; - int size_one = 1; - int nme = atom->nlocal; //TODO this should be fixed - int me = comm->me; - int nprocs = comm->nprocs; - - MPI_Status status; - MPI_Request request; - - pack_positions(); - - // TODO: check all parameters and clean - if (me == 0) { - for (int iproc = 0; iproc < nprocs; iproc++) { - if (iproc) { - //MPI_Irecv(xbuf,maxbuf*size_one,MPI_DOUBLE,me+iproc,0,world,&request); - MPI_Irecv(xbuf,xbufsize,MPI_DOUBLE,me+iproc,0,world,&request); - MPI_Send(&tmp,0,MPI_INT,me+iproc,0,world); - MPI_Wait(&request,&status); - MPI_Get_count(&status,MPI_DOUBLE,&nlines); - nlines /= size_one; // TODO : do we need ? - } else nlines = nme; - std::cout << 165 << '\n'; - std::cout << nlines << '\n'; - // copy buf atom coords into 3 global arrays - int m = 0; - for (int i = 0; i < nlines; i++) { //TODO : check this - //std::cout << xbuf[m] << '\n'; - xf[ntotal] = xbuf[m++]; - yf[ntotal] = xbuf[m++]; - zf[ntotal] = xbuf[m++]; - ntotal++; - } - std::cout << ntotal << '\n'; - // if last chunk of atoms in this snapshot, write global arrays to file - /*if (ntotal == natoms) { - ntotal = 0; - }*/ - } - //if (flush_flag && fp) fflush(fp); - } - else { - MPI_Recv(&tmp,0,MPI_INT,me,0,world,MPI_STATUS_IGNORE); - MPI_Rsend(xbuf,xbufsize,MPI_DOUBLE,me,0,world); - } -} - - -/// Fix communication subroutines inherited from the parent Fix class -/// They are used in all fixes in LAMMPS, TODO: check, they might be helpful for us as well - -/* ---------------------------------------------------------------------- - memory usage of local atom-based arrays -------------------------------------------------------------------------- */ - -double FixNNP::memory_usage() -{ - double bytes; - - bytes = atom->nmax*2 * sizeof(double); // Q_hist - bytes += atom->nmax*11 * sizeof(double); // storage - bytes += n_cap*2 * sizeof(int); // matrix... - bytes += m_cap * sizeof(int); - bytes += m_cap * sizeof(double); - - return bytes; -} - - -int FixNNP::pack_forward_comm(int n, int *list, double *buf, - int /*pbc_flag*/, int * /*pbc*/) -{ - int m; - - if (pack_flag == 1) - for(m = 0; m < n; m++) buf[m] = d[list[m]]; - else if (pack_flag == 2) - for(m = 0; m < n; m++) buf[m] = Q[list[m]]; - else if (pack_flag == 4) - for(m = 0; m < n; m++) buf[m] = atom->q[list[m]]; - else if (pack_flag == 5) { - m = 0; - for(int i = 0; i < n; i++) { - int j = 2 * list[i]; - buf[m++] = d[j ]; - buf[m++] = d[j+1]; - } - return m; - } - return n; -} - -void FixNNP::unpack_forward_comm(int n, int first, double *buf) -{ - int i, m; - - if (pack_flag == 1) - for(m = 0, i = first; m < n; m++, i++) d[i] = buf[m]; - else if (pack_flag == 2) - for(m = 0, i = first; m < n; m++, i++) Q[i] = buf[m]; - else if (pack_flag == 4) - for(m = 0, i = first; m < n; m++, i++) atom->q[i] = buf[m]; - else if (pack_flag == 5) { - int last = first + n; - m = 0; - for(i = first; i < last; i++) { - int j = 2 * i; - d[j ] = buf[m++]; - d[j+1] = buf[m++]; - } - } -} - -int FixNNP::pack_reverse_comm(int n, int first, double *buf) -{ - int i, m; - if (pack_flag == 5) { - m = 0; - int last = first + n; - for(i = first; i < last; i++) { - int indxI = 2 * i; - buf[m++] = q[indxI ]; - buf[m++] = q[indxI+1]; - } - return m; - } else { - for (m = 0, i = first; m < n; m++, i++) buf[m] = q[i]; - return n; - } -} - -void FixNNP::unpack_reverse_comm(int n, int *list, double *buf) -{ - if (pack_flag == 5) { - int m = 0; - for(int i = 0; i < n; i++) { - int indxI = 2 * list[i]; - q[indxI ] += buf[m++]; - q[indxI+1] += buf[m++]; - } - } else { - for (int m = 0; m < n; m++) q[list[m]] += buf[m]; - } -} - -/* ---------------------------------------------------------------------- - allocate fictitious charge arrays -------------------------------------------------------------------------- */ - -void FixNNP::grow_arrays(int nmax) -{ - memory->grow(Q_hist,nmax,nprev,"qeq:Q_hist"); -} - -/* ---------------------------------------------------------------------- - copy values within fictitious charge arrays -------------------------------------------------------------------------- */ - -void FixNNP::copy_arrays(int i, int j, int /*delflag*/) -{ - for (int m = 0; m < nprev; m++) { - Q_hist[j][m] = Q_hist[i][m]; - } -} - -/* ---------------------------------------------------------------------- - pack values in local atom-based array for exchange with another proc -------------------------------------------------------------------------- */ -int FixNNP::pack_exchange(int i, double *buf) -{ - for (int m = 0; m < nprev; m++) buf[m] = Q_hist[i][m]; - return nprev; - //for (int m = 0; m < nprev; m++) buf[nprev+m] = t_hist[i][m]; - //return nprev*2; - -} - -/* ---------------------------------------------------------------------- - unpack values in local atom-based array from exchange with another proc -------------------------------------------------------------------------- */ - -int FixNNP::unpack_exchange(int nlocal, double *buf) -{ - for (int m = 0; m < nprev; m++) Q_hist[nlocal][m] = buf[m]; - return nprev; - //for (int m = 0; m < nprev; m++) t_hist[nlocal][m] = buf[nprev+m]; - //return nprev*2; -} - -double FixNNP::parallel_norm( double *v, int n) -{ - int i; - double my_sum, norm_sqr; - - int ii; - int *ilist; - - ilist = list->ilist; - - my_sum = 0.0; - norm_sqr = 0.0; - for (ii = 0; ii < n; ++ii) { - i = ilist[ii]; - if (atom->mask[i] & groupbit) - my_sum += SQR( v[i]); - } - - MPI_Allreduce( &my_sum, &norm_sqr, 1, MPI_DOUBLE, MPI_SUM, world); - - return sqrt( norm_sqr); -} - -double FixNNP::parallel_dot( double *v1, double *v2, int n) -{ - int i; - double my_dot, res; - - int ii; - int *ilist; - - ilist = list->ilist; - - my_dot = 0.0; - res = 0.0; - for (ii = 0; ii < n; ++ii) { - i = ilist[ii]; - if (atom->mask[i] & groupbit) - my_dot += v1[i] * v2[i]; - } - - MPI_Allreduce( &my_dot, &res, 1, MPI_DOUBLE, MPI_SUM, world); - - return res; -} - -double FixNNP::parallel_vector_acc( double *v, int n) -{ - int i; - double my_acc, res; - - int ii; - int *ilist; - - ilist = list->ilist; - - my_acc = 0.0; - res = 0.0; - for (ii = 0; ii < n; ++ii) { - i = ilist[ii]; - if (atom->mask[i] & groupbit) - my_acc += v[i]; - } - - MPI_Allreduce( &my_acc, &res, 1, MPI_DOUBLE, MPI_SUM, world); - - return res; -} - -void FixNNP::vector_sum( double* dest, double c, double* v, - double d, double* y, int k) -{ - int kk; - int *ilist; - - ilist = list->ilist; - - for (--k; k>=0; --k) { - kk = ilist[k]; - if (atom->mask[kk] & groupbit) - dest[kk] = c * v[kk] + d * y[kk]; - } -} -void FixNNP::vector_add( double* dest, double c, double* v, int k) -{ - int kk; - int *ilist; - - ilist = list->ilist; - - for (--k; k>=0; --k) { - kk = ilist[k]; - if (atom->mask[kk] & groupbit) - dest[kk] += c * v[kk]; - } -} - - - - - diff --git a/src/interface/LAMMPS/src/USER-NNP/fix_nnp.h b/src/interface/LAMMPS/src/USER-NNP/fix_nnp.h index 001884bdef..30878d7546 100644 --- a/src/interface/LAMMPS/src/USER-NNP/fix_nnp.h +++ b/src/interface/LAMMPS/src/USER-NNP/fix_nnp.h @@ -39,56 +39,59 @@ namespace LAMMPS_NS { void setup_pre_force(int); virtual void pre_force(int); - //void setup_pre_force_respa(int, int); - //void pre_force_respa(int, int, int); - void min_setup_pre_force(int); void min_pre_force(int); - int matvecs; - double qeq_time; - protected: class PairNNP *nnp; // interface to NNP pair_style + class KSpaceNNP *kspacennp; // interface to NNP kspace_style class NeighList *list; char *pertype_option; + int nnpflag; + int kspaceflag; // 0:Ewald Sum, 1:PPPM + int ngroup; + bool periodic; // true if periodic double qRef; // total reference charge of the system double *Q; virtual void pertype_parameters(char*); - void isPeriodic(); // true if periodic - void calculate_electronegativities(); - void process_first_network(); // run first NN and calculate atomic electronegativities - void allocate_QEq(); // allocate QEq arrays - void deallocate_QEq(); // deallocate QEq arrays - void map_localids(); - - /// QEq energy minimization via gsl - gsl_multimin_function_fdf QEq_minimizer; // find a better name + void isPeriodic(); // check for periodicity + void calculate_electronegativities(); // calculates electronegatives via running first set of NNs + void process_first_network(); // interfaces to n2p2 and runs first NN + void allocate_QEq(); // allocates QEq arrays + void deallocate_QEq(); // deallocates QEq arrays + + /// QEq energy minimization via gsl library + + gsl_multimin_function_fdf QEq_minimizer; // minimizer object const gsl_multimin_fdfminimizer_type *T; gsl_multimin_fdfminimizer *s; + double QEq_f(const gsl_vector*); // f : QEq energy as a function of atomic charges void QEq_df(const gsl_vector*, gsl_vector*); // df : Gradient of QEq energy with respect to atomic charges - void QEq_fdf(const gsl_vector*, double*, gsl_vector*); // fdf - static double QEq_f_wrap(const gsl_vector*, void*); // wrapper function of f - static void QEq_df_wrap(const gsl_vector*, void*, gsl_vector*); // wrapper function of df - static void QEq_fdf_wrap(const gsl_vector*, void*, double*, gsl_vector*); // wrapper function of fdf - void calculate_QEqCharges(); // QEq minimizer + void QEq_fdf(const gsl_vector*, double*, gsl_vector*); // f * df - /// Global storage - double *coords,*xf,*yf,*zf; // global arrays for atom positions - double *xbuf; // memory for atom positions - int ntotal; - int xbufsize; + static double QEq_f_wrap(const gsl_vector*, void*); // wrapper of f + static void QEq_df_wrap(const gsl_vector*, void*, gsl_vector*); // wrapper of df + static void QEq_fdf_wrap(const gsl_vector*, void*, double*, gsl_vector*); // wrapper of f * df + + void calculate_QEqCharges(); // main function where minimization happens - void pack_positions(); // pack atom->x into xbuf - void gather_positions(); + void calculate_erfc_terms(); // loops over neighbors of local atoms and calculates erfc terms + // these consume the most time. Storing them speeds up calculations + + /// Global storage + int *type_all,*type_loc; + double *qall,*qall_loc; + double *dEdQ_all,*dEdQ_loc; // gradient of the charge equilibration energy wrt charges + double *xx,*xy,*xz; // global positions (here only for nonperiodic case) + double *xx_loc,*xy_loc,*xz_loc; // sparse local positions (here only for nonperiodic case) - /// Matrix Approach (DEPRECATED and to be deleted) + /* Matrix Approach (DEPRECATED and to be deleted) int nevery,nnpflag; int n, N, m_fill; int n_cap, m_cap; @@ -112,7 +115,7 @@ namespace LAMMPS_NS { virtual double parallel_vector_acc( double*, int ); virtual void vector_sum(double*,double,double*,double,double*,int); - virtual void vector_add(double*, double, double*,int); + virtual void vector_add(double*, double, double*,int);*/ }; diff --git a/src/interface/LAMMPS/src/USER-NNP/kspace_nnp.cpp b/src/interface/LAMMPS/src/USER-NNP/kspace_nnp.cpp new file mode 100644 index 0000000000..f56fafd46a --- /dev/null +++ b/src/interface/LAMMPS/src/USER-NNP/kspace_nnp.cpp @@ -0,0 +1,2113 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "kspace_nnp.h" + +#include "angle.h" +#include "atom.h" +#include "bond.h" +#include "comm.h" +#include "domain.h" +#include "error.h" +#include "fft3d_wrap.h" +#include "force.h" +#include "gridcomm.h" +#include "math_const.h" +#include "math_special.h" +#include "memory.h" +#include "neighbor.h" +#include "pair.h" +#include "remap_wrap.h" +#include "pair_nnp.h" +#include "fix_nnp.h" + +#include +#include +#include + +using namespace LAMMPS_NS; +using namespace MathConst; +using namespace MathSpecial; +using namespace std; + +#define MAXORDER 7 +#define OFFSET 16384 +#define LARGE 10000.0 +#define SMALL 0.00001 +#define EPS_HOC 1.0e-7 + +enum{REVERSE_RHO}; +enum{FORWARD_IK,FORWARD_AD,FORWARD_IK_PERATOM,FORWARD_AD_PERATOM}; + +#ifdef FFT_SINGLE +#define ZEROF 0.0f +#define ONEF 1.0f +#else +#define ZEROF 0.0 +#define ONEF 1.0 +#endif + +/* ---------------------------------------------------------------------- */ + +KSpaceNNP::KSpaceNNP(LAMMPS *lmp) : KSpace(lmp), + kxvecs(nullptr), kyvecs(nullptr), kzvecs(nullptr), ug(nullptr), eg(nullptr), vg(nullptr), + ek(nullptr), sfexp_rl(nullptr), sfexp_im(nullptr), sf_real(nullptr), sf_im(nullptr), + sfexp_rl_all(nullptr),sfexp_im_all(nullptr), + cs(nullptr), sn(nullptr), factors(nullptr), + density_brick(nullptr), vdx_brick(nullptr), + vdy_brick(nullptr), vdz_brick(nullptr),u_brick(nullptr), v0_brick(nullptr), v1_brick(nullptr), + v2_brick(nullptr), v3_brick(nullptr),v4_brick(nullptr), v5_brick(nullptr), greensfn(nullptr), + fkx(nullptr), fky(nullptr), fkz(nullptr), density_fft(nullptr), work1(nullptr), + work2(nullptr), gf_b(nullptr), rho1d(nullptr), + rho_coeff(nullptr), drho1d(nullptr), drho_coeff(nullptr), + sf_precoeff1(nullptr), sf_precoeff2(nullptr), sf_precoeff3(nullptr), + sf_precoeff4(nullptr), sf_precoeff5(nullptr), sf_precoeff6(nullptr), + acons(nullptr), fft1(nullptr), fft2(nullptr), remap(nullptr), gc(nullptr), + gc_buf1(nullptr), gc_buf2(nullptr), part2grid(nullptr), boxlo(nullptr) +{ + nnp = nullptr; + nnp = (PairNNP *) force->pair_match("^nnp",0); + + ewaldflag = pppmflag = 0; // TODO check + + eflag_global = 1; // calculate global energy + + //// EWALD + kewaldflag = 0; + kmax_created = 0; + + kmax = 0; + kxvecs = kyvecs = kzvecs = nullptr; + ug = nullptr; + eg = vg = nullptr; + ek = nullptr; + + sfexp_rl = sfexp_im = nullptr; + sf_im = sf_real = nullptr; + sfexp_rl_all = sfexp_im_all = nullptr; + cs = sn = nullptr; + + kcount = 0; + + //// PPPM + peratom_allocate_flag = 0; + //group_allocate_flag = 0; + + group_group_enable = 1; + triclinic = domain->triclinic; + + //TODO: add a flag-check for these initializations + nfactors = 3; + factors = new int[nfactors]; + factors[0] = 2; + factors[1] = 3; + factors[2] = 5; + + MPI_Comm_rank(world,&me); + MPI_Comm_size(world,&nprocs); + + nfft_both = 0; + nxhi_in = nxlo_in = nxhi_out = nxlo_out = 0; + nyhi_in = nylo_in = nyhi_out = nylo_out = 0; + nzhi_in = nzlo_in = nzhi_out = nzlo_out = 0; + + density_brick = vdx_brick = vdy_brick = vdz_brick = nullptr; + vx_brick = vy_brick = vz_brick = nullptr; + density_fft = nullptr; + u_brick = nullptr; + v0_brick = v1_brick = v2_brick = v3_brick = v4_brick = v5_brick = nullptr; + greensfn = nullptr; + work1 = work2 = nullptr; + vg = nullptr; + fkx = fky = fkz = nullptr; + + sf_precoeff1 = sf_precoeff2 = sf_precoeff3 = + sf_precoeff4 = sf_precoeff5 = sf_precoeff6 = nullptr; + + gf_b = nullptr; + rho1d = rho_coeff = drho1d = drho_coeff = nullptr; + + fft1 = fft2 = nullptr; + remap = nullptr; + gc = nullptr; + gc_buf1 = gc_buf2 = nullptr; + + nmax = 0; + part2grid = nullptr; + + // define acons coefficients for estimation of kspace errors + // see JCP 109, pg 7698 for derivation of coefficients + // higher order coefficients may be computed if needed + + memory->create(acons,8,7,"pppm:acons"); + acons[1][0] = 2.0 / 3.0; + acons[2][0] = 1.0 / 50.0; + acons[2][1] = 5.0 / 294.0; + acons[3][0] = 1.0 / 588.0; + acons[3][1] = 7.0 / 1440.0; + acons[3][2] = 21.0 / 3872.0; + acons[4][0] = 1.0 / 4320.0; + acons[4][1] = 3.0 / 1936.0; + acons[4][2] = 7601.0 / 2271360.0; + acons[4][3] = 143.0 / 28800.0; + acons[5][0] = 1.0 / 23232.0; + acons[5][1] = 7601.0 / 13628160.0; + acons[5][2] = 143.0 / 69120.0; + acons[5][3] = 517231.0 / 106536960.0; + acons[5][4] = 106640677.0 / 11737571328.0; + acons[6][0] = 691.0 / 68140800.0; + acons[6][1] = 13.0 / 57600.0; + acons[6][2] = 47021.0 / 35512320.0; + acons[6][3] = 9694607.0 / 2095994880.0; + acons[6][4] = 733191589.0 / 59609088000.0; + acons[6][5] = 326190917.0 / 11700633600.0; + acons[7][0] = 1.0 / 345600.0; + acons[7][1] = 3617.0 / 35512320.0; + acons[7][2] = 745739.0 / 838397952.0; + acons[7][3] = 56399353.0 / 12773376000.0; + acons[7][4] = 25091609.0 / 1560084480.0; + acons[7][5] = 1755948832039.0 / 36229939200000.0; + acons[7][6] = 4887769399.0 / 37838389248.0; +} + +/* ---------------------------------------------------------------------- */ + +void KSpaceNNP::settings(int narg, char **arg) +{ + if (narg < 2) error->all(FLERR,"Illegal kspace_style nnp command"); // we have two params, not one (style + FP) + + if (strcmp(arg[0],"pppm") == 0) pppmflag = 1; + else if (strcmp(arg[0],"ewald") == 0) ewaldflag = 1; + else error->all(FLERR,"Illegal kspace_style nnp command"); + + accuracy_relative = fabs(utils::numeric(FLERR,arg[1],false,lmp)); +} + +/* ---------------------------------------------------------------------- + free all memory +------------------------------------------------------------------------- */ + +KSpaceNNP::~KSpaceNNP() +{ + if (pppmflag) + { + deallocate(); + if (copymode) return; + delete [] factors; + //if (peratom_allocate_flag) deallocate_peratom(); + //if (group_allocate_flag) deallocate_groups(); + memory->destroy(part2grid); + memory->destroy(acons); + } + else if (ewaldflag) + { + deallocate(); + //if (group_allocate_flag) deallocate_groups(); + memory->destroy(ek); + //memory->destroy(acons); + memory->destroy3d_offset(cs,-kmax_created); + memory->destroy3d_offset(sn,-kmax_created); + } +} + +/* ---------------------------------------------------------------------- + called once before run +------------------------------------------------------------------------- */ + +void KSpaceNNP::init() +{ + // Make initializations based on the selected k-space style + if (pppmflag) + { + if (me == 0) utils::logmesg(lmp,"PPPM initialization ...\n"); + + // TODO: add other error handlings in LAMMPS + + if (order < 2 || order > MAXORDER) + error->all(FLERR,fmt::format("PPPM order cannot be < 2 or > {}",MAXORDER)); + + // compute two charge force (?) + two_charge(); + + triclinic = domain->triclinic; + + // extract short-range Coulombic cutoff from pair style + cutoff = nnp->maxCutoffRadius; + + // compute qsum & qsqsum and warn if not charge-neutral + scale = 1.0; + qqrd2e = force->qqrd2e; + qsum_qsq(); + natoms_original = atom->natoms; + + if (accuracy_absolute >= 0.0) accuracy = accuracy_absolute; + else accuracy = accuracy_relative * two_charge_force; + + // free all arrays previously allocated + deallocate(); + + //if (peratom_allocate_flag) deallocate_peratom(); + //if (group_allocate_flag) deallocate_groups(); + + GridComm *gctmp = nullptr; + int iteration = 0; + + while (order >= minorder) { + if (iteration && me == 0) + error->warning(FLERR, "Reducing PPPM order b/c stencil extends " + "beyond nearest neighbor processor"); + + //compute_gf_denom(); //TODO: stagger ? + set_grid_global(); + set_grid_local(); + // overlap not allowed + + gctmp = new GridComm(lmp, world, nx_pppm, ny_pppm, nz_pppm, + nxlo_in, nxhi_in, nylo_in, nyhi_in, nzlo_in, nzhi_in, + nxlo_out, nxhi_out, nylo_out, nyhi_out, nzlo_out, nzhi_out); + + int tmp1, tmp2; + gctmp->setup(tmp1, tmp2); + if (gctmp->ghost_adjacent()) break; + delete gctmp; + + order--; + iteration++; + } + + if (order < minorder) error->all(FLERR,"PPPM order < minimum allowed order"); + if (!overlap_allowed && !gctmp->ghost_adjacent()) + error->all(FLERR,"PPPM grid stencil extends " + "beyond nearest neighbor processor"); + if (gctmp) delete gctmp; + + // adjust g_ewald TODO(kspace_modify) + if (!gewaldflag) adjust_gewald(); + + // calculate the final accuracy + double estimated_accuracy = final_accuracy(); + + // print stats + int ngrid_max,nfft_both_max; + MPI_Allreduce(&ngrid,&ngrid_max,1,MPI_INT,MPI_MAX,world); + MPI_Allreduce(&nfft_both,&nfft_both_max,1,MPI_INT,MPI_MAX,world); + + if (me == 0) { + std::string mesg = fmt::format(" G vector (1/distance) = {:.8g}\n",g_ewald); + mesg += fmt::format(" grid = {} {} {}\n",nx_pppm,ny_pppm,nz_pppm); + mesg += fmt::format(" stencil order = {}\n",order); + mesg += fmt::format(" estimated absolute RMS force accuracy = {:.8g}\n", + estimated_accuracy); + mesg += fmt::format(" estimated relative force accuracy = {:.8g}\n", + estimated_accuracy/two_charge_force); + mesg += " using " LMP_FFT_PREC " precision " LMP_FFT_LIB "\n"; + mesg += fmt::format(" 3d grid and FFT values/proc = {} {}\n", + ngrid_max,nfft_both_max); + utils::logmesg(lmp,mesg); + } + + // allocate K-space dependent memory + // don't invoke allocate peratom() or group(), will be allocated when needed + allocate(); + + // pre-compute Green's function denomiator expansion + // pre-compute 1d charge distribution coefficients + // (differentiation_flag == 0) + compute_gf_denom(); + compute_rho_coeff(); + } + else if (ewaldflag) + { + if (comm->me == 0) utils::logmesg(lmp,"Ewald initialization ...\n"); + + // error check + //triclinic_check(); + if (domain->dimension == 2) + error->all(FLERR,"Cannot use Ewald with 2d simulation"); + if (!atom->q_flag) error->all(FLERR,"Kspace style requires atom attribute q"); + if (slabflag == 0 && domain->nonperiodic > 0) + error->all(FLERR,"Cannot use non-periodic boundaries with Ewald"); + + //TODO: no slab yet + + // compute two charge force TODO:check + two_charge(); + + // extract short-range Coulombic cutoff from pair style + triclinic = domain->triclinic; + + // extract short-range Coulombic cutoff from pair style + cutoff = nnp->maxCutoffRadius; + + // compute qsum & qsqsum and warn if not charge-neutral TODO:check + scale = 1.0; + qqrd2e = force->qqrd2e; + qsum_qsq(); + natoms_original = atom->natoms; + + // Via the method in RuNNer (umgekehrt) + // LAMMPS uses a different methodology to calculate g_ewald + accuracy = accuracy_relative; + g_ewald = sqrt(-2.0 * log(accuracy)) / (cutoff*nnp->cflength); + + // setup Ewald coefficients + setup(); + } +} + +/* ---------------------------------------------------------------------- + adjust coeffs, called initially and whenever volume has changed +------------------------------------------------------------------------- */ + +void KSpaceNNP::setup() +{ + if (pppmflag) + { + // TODO: trcilinic & slab + // perform some checks to avoid illegal boundaries with read_data + + if (slabflag == 0 && domain->nonperiodic > 0) + error->all(FLERR,"Cannot use non-periodic boundaries with PPPM"); + if (slabflag) { + if (domain->xperiodic != 1 || domain->yperiodic != 1 || + domain->boundary[2][0] != 1 || domain->boundary[2][1] != 1) + error->all(FLERR,"Incorrect boundaries with slab PPPM"); + } + + int i,j,k,n; + double *prd; + + // volume-dependent factors + // adjust z dimension for 2d slab PPPM + // z dimension for 3d PPPM is zprd since slab_volfactor = 1.0 + + //triclinic = 0 TODO:check + + // WARNING: Immediately convert to NNP units! + // volume-dependent factors + prd = domain->prd; + double xprd = prd[0] * nnp->cflength; + double yprd = prd[1] * nnp->cflength; + double zprd = prd[2] * nnp->cflength; + volume = xprd * yprd * zprd; + + delxinv = nx_pppm/xprd; + delyinv = ny_pppm/yprd; + delzinv = nz_pppm/zprd; + + delvolinv = delxinv*delyinv*delzinv; + + double unitkx = (MY_2PI/xprd); + double unitky = (MY_2PI/yprd); + double unitkz = (MY_2PI/zprd); + + // fkx,fky,fkz for my FFT grid pts + + double per; + + for (i = nxlo_fft; i <= nxhi_fft; i++) { + per = i - nx_pppm*(2*i/nx_pppm); + fkx[i] = unitkx*per; + } + + for (i = nylo_fft; i <= nyhi_fft; i++) { + per = i - ny_pppm*(2*i/ny_pppm); + fky[i] = unitky*per; + } + + for (i = nzlo_fft; i <= nzhi_fft; i++) { + per = i - nz_pppm*(2*i/nz_pppm); + fkz[i] = unitkz*per; + } + + // virial coefficients TODO + + /*double sqk,vterm; + + n = 0; + for (k = nzlo_fft; k <= nzhi_fft; k++) { + for (j = nylo_fft; j <= nyhi_fft; j++) { + for (i = nxlo_fft; i <= nxhi_fft; i++) { + sqk = fkx[i]*fkx[i] + fky[j]*fky[j] + fkz[k]*fkz[k]; + if (sqk == 0.0) { + vg[n][0] = 0.0; + vg[n][1] = 0.0; + vg[n][2] = 0.0; + vg[n][3] = 0.0; + vg[n][4] = 0.0; + vg[n][5] = 0.0; + } else { + vterm = -2.0 * (1.0/sqk + 0.25/(g_ewald*g_ewald)); + vg[n][0] = 1.0 + vterm*fkx[i]*fkx[i]; + vg[n][1] = 1.0 + vterm*fky[j]*fky[j]; + vg[n][2] = 1.0 + vterm*fkz[k]*fkz[k]; + vg[n][3] = vterm*fkx[i]*fky[j]; + vg[n][4] = vterm*fkx[i]*fkz[k]; + vg[n][5] = vterm*fky[j]*fkz[k]; + } + n++; + } + } + }*/ + + compute_gf_ik(); // diff option 'ik' is selected + } + else if (ewaldflag) + { + // WARNING: Immediately convert to NNP units! + // volume-dependent factors + double const xprd = domain->xprd * nnp->cflength; + double const yprd = domain->yprd * nnp->cflength; + double const zprd = domain->zprd * nnp->cflength; + volume = xprd * yprd * zprd; + + //TODO: slab feature + + unitk[0] = 2.0*MY_PI/xprd; + unitk[1] = 2.0*MY_PI/yprd; + unitk[2] = 2.0*MY_PI/zprd; + + // Get k-space resolution via the method in RuNNer + ewald_recip_cutoff = sqrt(-2.0 * log(accuracy)) * g_ewald; + //ewald_real_cutoff = sqrt(-2.0 * log(accuracy)) / g_ewald; + ewald_real_cutoff = cutoff * nnp->cflength; // we skip the calculation + + //std::cout << "recip cut:" << ewald_recip_cutoff << '\n'; + //std::cout << "real cut: " << ewald_real_cutoff << '\n'; + //std::cout << "eta: " << 1 / g_ewald << '\n'; + + int kmax_old = kmax; + kxmax = kymax = kzmax = 1; + + ewald_pbc(ewald_recip_cutoff); // get kxmax, kymax and kzmax + gsqmx = ewald_recip_cutoff * ewald_recip_cutoff; + + kmax = MAX(kxmax,kymax); + kmax = MAX(kmax,kzmax); + kmax3d = 4*kmax*kmax*kmax + 6*kmax*kmax + 3*kmax; + + // size change ? + kxmax_orig = kxmax; + kymax_orig = kymax; + kzmax_orig = kzmax; + + //allocate(); + + // if size has grown, reallocate k-dependent and nlocal-dependent arrays + if (kmax > kmax_old) { + + deallocate(); + allocate(); + + memory->destroy(ek); + memory->destroy3d_offset(cs,-kmax_created); + memory->destroy3d_offset(sn,-kmax_created); + nmax = atom->nmax; + memory->create(ek,nmax,3,"ewald:ek"); + memory->create3d_offset(cs,-kmax,kmax,3,nmax,"ewald:cs"); + memory->create3d_offset(sn,-kmax,kmax,3,nmax,"ewald:sn"); + kmax_created = kmax; + } + + // pre-compute Ewald coefficients and structure factor arrays + ewald_coeffs(); + //ewald_sfexp(); + } +} + +// compute RMS accuracy for a dimension TODO: do we need this ? +double KSpaceNNP::rms(int km, double prd, bigint natoms, double q2) +{ + + if (natoms == 0) natoms = 1; // avoid division by zero + double value = 2.0*q2*g_ewald/prd * + sqrt(1.0/(MY_PI*km*natoms)) * + exp(-MY_PI*MY_PI*km*km/(g_ewald*g_ewald*prd*prd)); + + return value; +} + +// Calculate Ewald coefficients +void KSpaceNNP::ewald_coeffs() +{ + int k,l,m; + double sqk,vterm; + double preu = 4.0*M_PI/volume; + double etasq; + + etasq = 1.0 / (g_ewald*g_ewald); // LAMMPS truncation (RuNNer truncations has been removed) + + kcount = 0; + + // (k,0,0), (0,l,0), (0,0,m) + + for (m = 1; m <= kmax; m++) { + sqk = (m*unitk[0]) * (m*unitk[0]); + if (sqk <= gsqmx) { + //fprintf(stderr, "sqk 1x = %24.16E, m %d\n", sqrt(sqk), m); + kxvecs[kcount] = m; + kyvecs[kcount] = 0; + kzvecs[kcount] = 0; + kcoeff[kcount] = preu*exp(-0.5*sqk*etasq)/sqk; + kcount++; + } + sqk = (m*unitk[1]) * (m*unitk[1]); + if (sqk <= gsqmx) { + //fprintf(stderr, "sqk 1y = %24.16E, m %d\n", sqrt(sqk), m); + kxvecs[kcount] = 0; + kyvecs[kcount] = m; + kzvecs[kcount] = 0; + kcoeff[kcount] = preu*exp(-0.5*sqk*etasq)/sqk; + kcount++; + } + sqk = (m*unitk[2]) * (m*unitk[2]); + if (sqk <= gsqmx) { + //fprintf(stderr, "sqk 1z = %24.16E, m %d\n", sqrt(sqk), m); + kxvecs[kcount] = 0; + kyvecs[kcount] = 0; + kzvecs[kcount] = m; + kcoeff[kcount] = preu*exp(-0.5*sqk*etasq)/sqk; + kcount++; + } + } + + // 1 = (k,l,0), 2 = (k,-l,0) + + for (k = 1; k <= kxmax; k++) { + for (l = 1; l <= kymax; l++) { + sqk = (unitk[0]*k) * (unitk[0]*k) + (unitk[1]*l) * (unitk[1]*l); + if (sqk <= gsqmx) { + //fprintf(stderr, "sqk 2 = %24.16E, k %d l %d\n", sqrt(sqk), k, l); + kxvecs[kcount] = k; + kyvecs[kcount] = l; + kzvecs[kcount] = 0; + kcoeff[kcount] = preu*exp(-0.5*sqk*etasq)/sqk; + kcount++; + + //fprintf(stderr, "sqk 2 = %24.16E, k %d -l %d\n", sqrt(sqk), k, l); + kxvecs[kcount] = k; + kyvecs[kcount] = -l; + kzvecs[kcount] = 0; + kcoeff[kcount] = preu*exp(-0.5*sqk*etasq)/sqk; + kcount++;; + } + } + } + + // 1 = (0,l,m), 2 = (0,l,-m) + + for (l = 1; l <= kymax; l++) { + for (m = 1; m <= kzmax; m++) { + sqk = (unitk[1]*l) * (unitk[1]*l) + (unitk[2]*m) * (unitk[2]*m); + if (sqk <= gsqmx) { + //fprintf(stderr, "sqk 3 = %24.16E, l %d m %d\n", sqrt(sqk), l, m); + kxvecs[kcount] = 0; + kyvecs[kcount] = l; + kzvecs[kcount] = m; + kcoeff[kcount] = preu*exp(-0.5*sqk*etasq)/sqk; + kcount++; + + //fprintf(stderr, "sqk 3 = %24.16E, l %d -m %d\n", sqrt(sqk), l, m); + kxvecs[kcount] = 0; + kyvecs[kcount] = l; + kzvecs[kcount] = -m; + kcoeff[kcount] = preu*exp(-0.5*sqk*etasq)/sqk; + kcount++; + } + } + } + + // 1 = (k,0,m), 2 = (k,0,-m) + + for (k = 1; k <= kxmax; k++) { + for (m = 1; m <= kzmax; m++) { + sqk = (unitk[0]*k) * (unitk[0]*k) + (unitk[2]*m) * (unitk[2]*m); + if (sqk <= gsqmx) { + //fprintf(stderr, "sqk 4 = %24.16E, k %d m %d\n", sqrt(sqk), k, m); + kxvecs[kcount] = k; + kyvecs[kcount] = 0; + kzvecs[kcount] = m; + kcoeff[kcount] = preu*exp(-0.5*sqk*etasq)/sqk; + kcount++; + + //fprintf(stderr, "sqk 4 = %24.16E, k %d -m %d\n", sqrt(sqk), k, m); + kxvecs[kcount] = k; + kyvecs[kcount] = 0; + kzvecs[kcount] = -m; + kcoeff[kcount] = preu*exp(-0.5*sqk*etasq)/sqk; + kcount++; + } + } + } + + // 1 = (k,l,m), 2 = (k,-l,m), 3 = (k,l,-m), 4 = (k,-l,-m) + + for (k = 1; k <= kxmax; k++) { + for (l = 1; l <= kymax; l++) { + for (m = 1; m <= kzmax; m++) { + sqk = (unitk[0]*k) * (unitk[0]*k) + (unitk[1]*l) * (unitk[1]*l) + + (unitk[2]*m) * (unitk[2]*m); + if (sqk <= gsqmx) { + //fprintf(stderr, "sqk 5 = %24.16E, k %d l %d m %d\n", sqrt(sqk), k, l, m); + kxvecs[kcount] = k; + kyvecs[kcount] = l; + kzvecs[kcount] = m; + kcoeff[kcount] = preu*exp(-0.5*sqk*etasq)/sqk; + kcount++; + + //fprintf(stderr, "sqk 5 = %24.16E, k %d -l %d m %d\n", sqrt(sqk), k, l, m); + kxvecs[kcount] = k; + kyvecs[kcount] = -l; + kzvecs[kcount] = m; + kcoeff[kcount] = preu*exp(-0.5*sqk*etasq)/sqk; + kcount++; + + //fprintf(stderr, "sqk 5 = %24.16E, k %d l %d -m %d\n", sqrt(sqk), k, l, m); + kxvecs[kcount] = k; + kyvecs[kcount] = l; + kzvecs[kcount] = -m; + kcoeff[kcount] = preu*exp(-0.5*sqk*etasq)/sqk; + kcount++; + + //fprintf(stderr, "sqk 5 = %24.16E, k %d -l %d -m %d\n", sqrt(sqk), k, l, m); + kxvecs[kcount] = k; + kyvecs[kcount] = -l; + kzvecs[kcount] = -m; + kcoeff[kcount] = preu*exp(-0.5*sqk*etasq)/sqk; + kcount++; + } + } + } + } +} + +// Calculate Ewald structure factors +void KSpaceNNP::ewald_sfexp() +{ + int i,k,l,m,n,ic; + double sqk,clpm,slpm; + + double **x = atom->x; + int nlocal = atom->nlocal; + double cflength; + + n = 0; + cflength = nnp->cflength; // RuNNer truncation (conversion required) + + // (k,0,0), (0,l,0), (0,0,m) + + for (ic = 0; ic < 3; ic++) { + sqk = unitk[ic]*unitk[ic]; + if (sqk <= gsqmx) { + for (i = 0; i < nlocal; i++) { + cs[0][ic][i] = 1.0; + sn[0][ic][i] = 0.0; + cs[1][ic][i] = cos(unitk[ic]*x[i][ic]*cflength); + sn[1][ic][i] = sin(unitk[ic]*x[i][ic]*cflength); + cs[-1][ic][i] = cs[1][ic][i]; + sn[-1][ic][i] = -sn[1][ic][i]; + sfexp_rl[n][i] = cs[1][ic][i]; + sfexp_im[n][i] = sn[1][ic][i]; + } + n++; + } + } + + for (m = 2; m <= kmax; m++) { + for (ic = 0; ic < 3; ic++) { + sqk = m*unitk[ic] * m*unitk[ic]; + if (sqk <= gsqmx) { + for (i = 0; i < nlocal; i++) { + cs[m][ic][i] = cs[m-1][ic][i]*cs[1][ic][i] - + sn[m-1][ic][i]*sn[1][ic][i]; + sn[m][ic][i] = sn[m-1][ic][i]*cs[1][ic][i] + + cs[m-1][ic][i]*sn[1][ic][i]; + cs[-m][ic][i] = cs[m][ic][i]; + sn[-m][ic][i] = -sn[m][ic][i]; + sfexp_rl[n][i] = cs[m][ic][i]; + sfexp_im[n][i] = sn[m][ic][i]; + } + n++; + } + } + } + + // 1 = (k,l,0), 2 = (k,-l,0) + + for (k = 1; k <= kxmax; k++) { + for (l = 1; l <= kymax; l++) { + sqk = (k*unitk[0] * k*unitk[0]) + (l*unitk[1] * l*unitk[1]); + if (sqk <= gsqmx) { + for (i = 0; i < nlocal; i++) { + sfexp_rl[n][i] = (cs[k][0][i]*cs[l][1][i] - sn[k][0][i]*sn[l][1][i]); + sfexp_im[n][i] = (sn[k][0][i]*cs[l][1][i] + cs[k][0][i]*sn[l][1][i]); + } + n++; + for (i = 0; i < nlocal; i++) { + sfexp_rl[n][i] = (cs[k][0][i]*cs[l][1][i] + sn[k][0][i]*sn[l][1][i]); + sfexp_im[n][i] = (sn[k][0][i]*cs[l][1][i] - cs[k][0][i]*sn[l][1][i]); + } + n++; + } + } + } + + // 1 = (0,l,m), 2 = (0,l,-m) + + for (l = 1; l <= kymax; l++) { + for (m = 1; m <= kzmax; m++) { + sqk = (l*unitk[1] * l*unitk[1]) + (m*unitk[2] * m*unitk[2]); + if (sqk <= gsqmx) { + for (i = 0; i < nlocal; i++) { + sfexp_rl[n][i] = (cs[l][1][i]*cs[m][2][i] - sn[l][1][i]*sn[m][2][i]); + sfexp_im[n][i] = (sn[l][1][i]*cs[m][2][i] + cs[l][1][i]*sn[m][2][i]); + } + n++; + for (i = 0; i < nlocal; i++) { + sfexp_rl[n][i] = (cs[l][1][i]*cs[m][2][i] + sn[l][1][i]*sn[m][2][i]); + sfexp_im[n][i] = (sn[l][1][i]*cs[m][2][i] - cs[l][1][i]*sn[m][2][i]); + } + n++; + } + } + } + + // 1 = (k,0,m), 2 = (k,0,-m) + + for (k = 1; k <= kxmax; k++) { + for (m = 1; m <= kzmax; m++) { + sqk = (k*unitk[0] * k*unitk[0]) + (m*unitk[2] * m*unitk[2]); + if (sqk <= gsqmx) { + for (i = 0; i < nlocal; i++) { + sfexp_rl[n][i] = (cs[k][0][i]*cs[m][2][i] - sn[k][0][i]*sn[m][2][i]); + sfexp_im[n][i] = (sn[k][0][i]*cs[m][2][i] + cs[k][0][i]*sn[m][2][i]); + } + n++; + for (i = 0; i < nlocal; i++) { + sfexp_rl[n][i] = (cs[k][0][i]*cs[m][2][i] + sn[k][0][i]*sn[m][2][i]); + sfexp_im[n][i] = (sn[k][0][i]*cs[m][2][i] - cs[k][0][i]*sn[m][2][i]); + } + n++; + } + } + } + + // 1 = (k,l,m), 2 = (k,-l,m), 3 = (k,l,-m), 4 = (k,-l,-m) + + for (k = 1; k <= kxmax; k++) { + for (l = 1; l <= kymax; l++) { + for (m = 1; m <= kzmax; m++) { + sqk = (k*unitk[0] * k*unitk[0]) + (l*unitk[1] * l*unitk[1]) + + (m*unitk[2] * m*unitk[2]); + if (sqk <= gsqmx) { + for (i = 0; i < nlocal; i++) { + clpm = cs[l][1][i]*cs[m][2][i] - sn[l][1][i]*sn[m][2][i]; + slpm = sn[l][1][i]*cs[m][2][i] + cs[l][1][i]*sn[m][2][i]; + sfexp_rl[n][i] = (cs[k][0][i]*clpm - sn[k][0][i]*slpm); + sfexp_im[n][i] = (sn[k][0][i]*clpm + cs[k][0][i]*slpm); + } + n++; + for (i = 0; i < nlocal; i++) { + clpm = cs[l][1][i]*cs[m][2][i] + sn[l][1][i]*sn[m][2][i]; + slpm = -sn[l][1][i]*cs[m][2][i] + cs[l][1][i]*sn[m][2][i]; + sfexp_rl[n][i] = (cs[k][0][i]*clpm - sn[k][0][i]*slpm); + sfexp_im[n][i] = (sn[k][0][i]*clpm + cs[k][0][i]*slpm); + } + n++; + for (i = 0; i < nlocal; i++) { + clpm = cs[l][1][i]*cs[m][2][i] + sn[l][1][i]*sn[m][2][i]; + slpm = sn[l][1][i]*cs[m][2][i] - cs[l][1][i]*sn[m][2][i]; + sfexp_rl[n][i] = (cs[k][0][i]*clpm - sn[k][0][i]*slpm); + sfexp_im[n][i] = (sn[k][0][i]*clpm + cs[k][0][i]*slpm); + } + n++; + for (i = 0; i < nlocal; i++) { + clpm = cs[l][1][i]*cs[m][2][i] - sn[l][1][i]*sn[m][2][i]; + slpm = -sn[l][1][i]*cs[m][2][i] - cs[l][1][i]*sn[m][2][i]; + sfexp_rl[n][i] = (cs[k][0][i]*clpm - sn[k][0][i]*slpm); + sfexp_im[n][i] = (sn[k][0][i]*clpm + cs[k][0][i]*slpm); + } + n++; + } + } + } + } + +} + +// Compute E_QEQ (recip) in PPPM TODO:WIP +double KSpaceNNP::compute_pppm_eqeq() +{ + + // all procs communicate density values from their ghost cells + // to fully sum contribution in their 3d bricks + // remap from 3d decomposition to FFT decomposition + + gc->reverse_comm_kspace(this,1,sizeof(FFT_SCALAR),REVERSE_RHO, + gc_buf1,gc_buf2,MPI_FFT_SCALAR); + brick2fft(); + + // compute potential V(r) on my FFT grid and + // portion of e_long on this proc's FFT grid + // return potentials 3d brick decomposition + + std::cout << energy << '\n'; + poisson(); + + std::cout << energy << '\n'; + exit(0); + + // all procs communicate E-field values + // to fill ghost cells surrounding their 3d bricks + // TODO check + // differentiation_flag == 0 + + gc->forward_comm_kspace(this,3,sizeof(FFT_SCALAR),FORWARD_IK,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + + // sum global energy across procs and add in volume-dependent term + + const double qscale = qqrd2e * scale; + + if (eflag_global) { + double energy_all; + MPI_Allreduce(&energy, &energy_all, 1, MPI_DOUBLE, MPI_SUM, world); + energy = energy_all; + + energy *= 0.5 * volume; + energy -= g_ewald * qsqsum / MY_PIS + + MY_PI2 * qsum * qsum / (g_ewald * g_ewald * volume); + energy *= qscale; + } + + std::cout << "here" << '\n'; + //std::cout << qscale << '\n'; + std::cout << MY_PIS << '\n'; + std::cout << MY_PI2 << '\n'; + //std::cout << qsum << '\n'; + //std::cout << g_ewald << '\n'; + //std::cout << energy << '\n'; + exit(0); + + return energy; +} + +// Returns dE_qeq/dQ_i in PPPM for a given local atom i (inx) +double KSpaceNNP::compute_pppm_dEdQ(int inx) +{ + int i,l,m,n,nx,ny,nz,mx,my,mz; + FFT_SCALAR dx,dy,dz,x0,y0,z0; + FFT_SCALAR dEdQx,dEdQy,dEdQz; + + // loop over my charges, interpolate dEdQ from nearby grid points + // (nx,ny,nz) = global coords of grid pt to "lower left" of charge + // (dx,dy,dz) = distance to "lower left" grid pt + // (mx,my,mz) = global coords of moving stencil pt + // ek = 3 components of E-field on particle + + double *q = atom->q; + double **x = atom->x; + double **f = atom->f; + + double dEdQ; + + int nlocal = atom->nlocal; + + nx = part2grid[inx][0]; + ny = part2grid[inx][1]; + nz = part2grid[inx][2]; + dx = nx + shiftone - (x[inx][0] - boxlo[0]) * delxinv; + dy = ny + shiftone - (x[inx][1] - boxlo[1]) * delyinv; + dz = nz + shiftone - (x[inx][2] - boxlo[2]) * delzinv; + + compute_rho1d(dx, dy, dz); + + dEdQx = dEdQy = dEdQz = ZEROF; + for (n = nlower; n <= nupper; n++) { + mz = n + nz; + z0 = rho1d[2][n]; + for (m = nlower; m <= nupper; m++) { + my = m + ny; + y0 = z0 * rho1d[1][m]; + for (l = nlower; l <= nupper; l++) { + mx = l + nx; + x0 = y0 * rho1d[0][l]; + dEdQx -= x0 * vx_brick[mz][my][mx]; + dEdQy -= x0 * vy_brick[mz][my][mx]; + dEdQz -= x0 * vz_brick[mz][my][mx]; + } + } + } + + dEdQ = sqrt(dEdQx*dEdQx + dEdQy*dEdQy + dEdQz*dEdQz); + + std::cout << dEdQ << '\n'; + + + /*for (i = 0; i < nlocal; i++) { + nx = part2grid[i][0]; + ny = part2grid[i][1]; + nz = part2grid[i][2]; + dx = nx + shiftone - (x[i][0] - boxlo[0]) * delxinv; + dy = ny + shiftone - (x[i][1] - boxlo[1]) * delyinv; + dz = nz + shiftone - (x[i][2] - boxlo[2]) * delzinv; + + compute_rho1d(dx, dy, dz); + + dEdQx = dEdQy = dEdQz = ZEROF; + for (n = nlower; n <= nupper; n++) { + mz = n + nz; + z0 = rho1d[2][n]; + for (m = nlower; m <= nupper; m++) { + my = m + ny; + y0 = z0 * rho1d[1][m]; + for (l = nlower; l <= nupper; l++) { + mx = l + nx; + x0 = y0 * rho1d[0][l]; + dEdQx -= x0 * vx_brick[mz][my][mx]; + dEdQy -= x0 * vy_brick[mz][my][mx]; + dEdQz -= x0 * vz_brick[mz][my][mx]; + } + } + } + }*/ + + return dEdQ; +} + +// Compute E_QEQ (recip) in Ewald +double KSpaceNNP::compute_ewald_eqeq(const gsl_vector *v) +{ + int i; + int nlocal = atom->nlocal; + int *tag = atom->tag; + double E_recip; + + + E_recip = 0.0; + for (int k = 0; k < kcount; k++) // over k-space + { + //fprintf(stderr, "kcoeff[%d] = %24.16E\n", k, nnp->kcoeff[k]); + double sf_real_loc = 0.0; + double sf_im_loc = 0.0; + sf_real[k] = 0.0; + sf_im[k] = 0.0; + // TODO: this loop over all atoms can be replaced by a MPIallreduce ? + for (i = 0; i < nlocal; i++) + { + double const qi = gsl_vector_get(v,tag[i]-1); + sf_real_loc += qi * sfexp_rl[k][i]; + sf_im_loc += qi * sfexp_im[k][i]; + } + //fprintf(stderr, "sfexp %d : %24.16E\n", k, nnp->kcoeff[k] * (pow(sf_real,2) + pow(sf_im,2))); + MPI_Allreduce(&(sf_real_loc),&(sf_real[k]),1,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(&(sf_im_loc),&(sf_im[k]),1,MPI_DOUBLE,MPI_SUM,world); + E_recip += kcoeff[k] * (pow(sf_real[k],2) + pow(sf_im[k],2)); + } + + return E_recip; +} + +// TODO: this is called after the force->pair->compute calculations in verlet.cpp +// therefore we cannot make use of it as it is +void KSpaceNNP::compute(int eflag, int vflag) +{ + // Carry out k-space computations based on the selected method + if (pppmflag) + { + + } + else if (ewaldflag) + { + + } +} + +void KSpaceNNP::allocate() +{ + // Make allocations based on the selected K-space method + if (pppmflag) + { + memory->create3d_offset(density_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out, + nxlo_out,nxhi_out,"pppm:density_brick"); + + memory->create(density_fft,nfft_both,"pppm:density_fft"); + memory->create(greensfn,nfft_both,"pppm:greensfn"); + memory->create(work1,2*nfft_both,"pppm:work1"); + memory->create(work2,2*nfft_both,"pppm:work2"); + //memory->create(vg,nfft_both,6,"pppm:vg"); // TODO virial + + // triclinic = 0 TODO: triclinic systems ? + memory->create1d_offset(fkx,nxlo_fft,nxhi_fft,"pppm:fkx"); + memory->create1d_offset(fky,nylo_fft,nyhi_fft,"pppm:fky"); + memory->create1d_offset(fkz,nzlo_fft,nzhi_fft,"pppm:fkz"); + + // differentiation_flag = 0 + /*memory->create3d_offset(vdx_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out, + nxlo_out,nxhi_out,"pppm:vdx_brick"); + memory->create3d_offset(vdy_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out, + nxlo_out,nxhi_out,"pppm:vdy_brick"); + memory->create3d_offset(vdz_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out, + nxlo_out,nxhi_out,"pppm:vdz_brick");*/ + + memory->create3d_offset(vx_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out, + nxlo_out,nxhi_out,"pppm:vx_brick"); + memory->create3d_offset(vy_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out, + nxlo_out,nxhi_out,"pppm:vy_brick"); + memory->create3d_offset(vz_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out, + nxlo_out,nxhi_out,"pppm:vz_brick"); + + // summation coeffs + order_allocated = order; + memory->create(gf_b,order,"pppm:gf_b"); + memory->create2d_offset(rho1d,3,-order/2,order/2,"pppm:rho1d"); + memory->create2d_offset(drho1d,3,-order/2,order/2,"pppm:drho1d"); + memory->create2d_offset(rho_coeff,order,(1-order)/2,order/2,"pppm:rho_coeff"); + memory->create2d_offset(drho_coeff,order,(1-order)/2,order/2, + "pppm:drho_coeff"); + + // create 2 FFTs and a Remap + // 1st FFT keeps data in FFT decomposition + // 2nd FFT returns data in 3d brick decomposition + // remap takes data from 3d brick to FFT decomposition + + int tmp; + + fft1 = new FFT3d(lmp,world,nx_pppm,ny_pppm,nz_pppm, + nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft, + nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft, + 0,0,&tmp,collective_flag); + + fft2 = new FFT3d(lmp,world,nx_pppm,ny_pppm,nz_pppm, + nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft, + nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in, + 0,0,&tmp,collective_flag); + + remap = new Remap(lmp,world, + nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in, + nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft, + 1,0,0,FFT_PRECISION,collective_flag); + + // create ghost grid object for rho and electric field communication + // also create 2 bufs for ghost grid cell comm, passed to GridComm methods + + gc = new GridComm(lmp,world,nx_pppm,ny_pppm,nz_pppm, + nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in, + nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out); + + gc->setup(ngc_buf1,ngc_buf2); + npergrid = 3; + + memory->create(gc_buf1,npergrid*ngc_buf1,"pppm:gc_buf1"); + memory->create(gc_buf2,npergrid*ngc_buf2,"pppm:gc_buf2"); + } + else if (ewaldflag) + { + + //kxvecs = new int[kmax3d]; + //kyvecs = new int[kmax3d]; + //kzvecs = new int[kmax3d]; + //kcoeff = new int[kmax3d]; + + //sf_real = new double[kmax3d]; + //sf_im = new double[kmax3d]; + + //for(int i = 0; i < kmax3d; ++i){ + // sfexp_rl[i] = new int[nloc]; + // sfexp_im[i] = new int[nloc]; + //} + + memory->create(kxvecs,kmax3d,"ewald:kxvecs"); + memory->create(kyvecs,kmax3d,"ewald:kyvecs"); + memory->create(kzvecs,kmax3d,"ewald:kzvecs"); + memory->create(kcoeff,kmax3d,"ewald:kcoeff"); + + memory->create(sfexp_rl,kmax3d,atom->natoms,"ewald:sfexp_rl"); + memory->create(sfexp_im,kmax3d,atom->natoms,"ewald:sfexp_im"); + memory->create(sf_real,kmax3d,"ewald:sf_rl"); + memory->create(sf_im,kmax3d,"ewald:sf_im"); + + //memory->create(eg,kmax3d,3,"ewald:eg"); + //memory->create(vg,kmax3d,6,"ewald:vg"); // TODO: might be required for pressure + + } +} + +void KSpaceNNP::deallocate() +{ + // Make deallocations based on the selected K-space method + if (pppmflag) + { + memory->destroy3d_offset(density_brick,nzlo_out,nylo_out,nxlo_out); + + // differentiation_flag = 0 + /*memory->destroy3d_offset(vdx_brick,nzlo_out,nylo_out,nxlo_out); + memory->destroy3d_offset(vdy_brick,nzlo_out,nylo_out,nxlo_out); + memory->destroy3d_offset(vdz_brick,nzlo_out,nylo_out,nxlo_out);*/ + + memory->destroy3d_offset(vx_brick,nzlo_out,nylo_out,nxlo_out); + memory->destroy3d_offset(vy_brick,nzlo_out,nylo_out,nxlo_out); + memory->destroy3d_offset(vz_brick,nzlo_out,nylo_out,nxlo_out); + + memory->destroy(density_fft); + memory->destroy(greensfn); + memory->destroy(work1); + memory->destroy(work2); + memory->destroy(vg); + + memory->destroy1d_offset(fkx,nxlo_fft); + memory->destroy1d_offset(fky,nylo_fft); + memory->destroy1d_offset(fkz,nzlo_fft); + + memory->destroy(gf_b); + + memory->destroy2d_offset(rho1d,-order_allocated/2); + memory->destroy2d_offset(drho1d,-order_allocated/2); + memory->destroy2d_offset(rho_coeff,(1-order_allocated)/2); + memory->destroy2d_offset(drho_coeff,(1-order_allocated)/2); + + delete fft1; + delete fft2; + delete remap; + delete gc; + memory->destroy(gc_buf1); + memory->destroy(gc_buf2); + } + else if (ewaldflag) + { + int nloc = atom->nlocal; + + //delete [] kxvecs; + //delete [] kyvecs; + //delete [] kzvecs; + //delete [] kcoeff; + //delete [] sf_real; + //delete [] sf_im; + + //for(int i = 0; i < kmax3d; ++i) { + // delete [] sfexp_rl[i]; + // delete [] sfexp_im[i]; + //} + //delete [] sfexp_rl; + //delete [] sfexp_im; + + memory->destroy(kxvecs); + memory->destroy(kyvecs); + memory->destroy(kzvecs); + memory->destroy(kcoeff); + + memory->destroy(sf_real); + memory->destroy(sf_im); + memory->destroy(sfexp_rl); + memory->destroy(sfexp_im); + + //memory->destroy(ek); + //memory->destroy3d_offset(cs,-kmax_created); + //memory->destroy3d_offset(sn,-kmax_created); + + //memory->destroy(eg); + //memory->destroy(vg); + } +} + +// Maps atoms to corresponding grid points +void KSpaceNNP::particle_map() +{ + int nx,ny,nz; + + double **x = atom->x; + int nlocal = atom->nlocal; + + int flag = 0; + + // if atom count has changed, update qsum and qsqsum + + if (atom->natoms != natoms_original) { + qsum_qsq(); + natoms_original = atom->natoms; + } + + // return if there are no charges + + if (qsqsum == 0.0) return; + + boxlo = domain->boxlo; //triclinic = 0 + + if (!std::isfinite(boxlo[0]) || !std::isfinite(boxlo[1]) || !std::isfinite(boxlo[2])) + error->one(FLERR,"Non-numeric box dimensions - simulation unstable"); + + if (atom->nmax > nmax) { + memory->destroy(part2grid); + nmax = atom->nmax; + memory->create(part2grid,nmax,3,"kspacennp:part2grid"); + } + + for (int i = 0; i < nlocal; i++) { + + // (nx,ny,nz) = global coords of grid pt to "lower left" of charge + // current particle coord can be outside global and local box + // add/subtract OFFSET to avoid int(-0.75) = 0 when want it to be -1 + + nx = static_cast ((x[i][0]-boxlo[0])*delxinv+shift) - OFFSET; + ny = static_cast ((x[i][1]-boxlo[1])*delyinv+shift) - OFFSET; + nz = static_cast ((x[i][2]-boxlo[2])*delzinv+shift) - OFFSET; + + + // check that entire stencil around nx,ny,nz will fit in my 3d brick + + if (nx+nlower < nxlo_out || nx+nupper > nxhi_out || + ny+nlower < nylo_out || ny+nupper > nyhi_out || + nz+nlower < nzlo_out || nz+nupper > nzhi_out) + flag = 1; + } + if (flag) error->one(FLERR,"Out of range atoms - cannot compute PPPM"); +} + +void KSpaceNNP::make_rho_qeq(const gsl_vector *v) +{ + int l,m,n,nx,ny,nz,mx,my,mz; + FFT_SCALAR dx,dy,dz,x0,y0,z0; + + int *tag = atom->tag; + + // clear 3d density array + + memset(&(density_brick[nzlo_out][nylo_out][nxlo_out]),0, + ngrid*sizeof(FFT_SCALAR)); + + // loop over my charges, add their contribution to nearby grid points + // (nx,ny,nz) = global coords of grid pt to "lower left" of charge + // (dx,dy,dz) = distance to "lower left" grid pt + // (mx,my,mz) = global coords of moving stencil pt + + double **x = atom->x; + int nlocal = atom->nlocal; + + for (int i = 0; i < nlocal; i++) { + //TODO:conversion ? + nx = part2grid[i][0]; + ny = part2grid[i][1]; + nz = part2grid[i][2]; + dx = (nx+shiftone - (x[i][0]-boxlo[0])*delxinv) * nnp->cflength; + dy = (ny+shiftone - (x[i][1]-boxlo[1])*delyinv) * nnp->cflength; + dz = (nz+shiftone - (x[i][2]-boxlo[2])*delzinv) * nnp->cflength; + + compute_rho1d(dx,dy,dz); + + double const qi = gsl_vector_get(v, tag[i]-1); + + //z0 = delvolinv * q[i]; + z0 = delvolinv * qi; + for (n = nlower; n <= nupper; n++) { + mz = n+nz; + y0 = z0*rho1d[2][n]; + for (m = nlower; m <= nupper; m++) { + my = m+ny; + x0 = y0*rho1d[1][m]; + for (l = nlower; l <= nupper; l++) { + mx = l+nx; + density_brick[mz][my][mx] += x0*rho1d[0][l]; + } + } + } + } +} + +void KSpaceNNP::compute_rho1d(const FFT_SCALAR &dx, const FFT_SCALAR &dy, const FFT_SCALAR &dz) +{ + int k,l; + FFT_SCALAR r1,r2,r3; + + for (k = (1-order)/2; k <= order/2; k++) { + r1 = r2 = r3 = ZEROF; + std::cout << r1 << '\n'; + std::cout << r2 << '\n'; + for (l = order-1; l >= 0; l--) { + std::cout << l << '\n'; + r1 = rho_coeff[l][k] + r1*dx; + std::cout << "aaau" << '\n'; + exit(0); + r2 = rho_coeff[l][k] + r2*dy; + r3 = rho_coeff[l][k] + r3*dz; + } + rho1d[0][k] = r1; + rho1d[1][k] = r2; + rho1d[2][k] = r3; + } +} + +// Poission solver in PPPM +void KSpaceNNP::poisson() +{ + int i,j,k,n; + double eng; + + // transform charge density (r -> k) + + n = 0; + for (i = 0; i < nfft; i++) { + work1[n++] = density_fft[i]; + work1[n++] = ZEROF; + } + + fft1->compute(work1,work1,1); + + // global energy and virial contribution + + double scaleinv = 1.0/(nx_pppm*ny_pppm*nz_pppm); + double s2 = scaleinv*scaleinv; + + if (eflag_global || vflag_global) { + if (vflag_global) { + n = 0; + for (i = 0; i < nfft; i++) { + eng = s2 * greensfn[i] * (work1[n]*work1[n] + work1[n+1]*work1[n+1]); + for (j = 0; j < 6; j++) virial[j] += eng*vg[i][j]; + if (eflag_global) energy += eng; + n += 2; + } + } else { + n = 0; + for (i = 0; i < nfft; i++) { + //std::cout << "Green" << greensfn[i] << '\n'; + //std::cout << "S2" << s2 << '\n'; + //std::cout << "Par" << (work1[n]*work1[n] + work1[n+1]*work1[n+1]) << '\n'; + energy += s2 * greensfn[i] * (work1[n]*work1[n] + work1[n+1]*work1[n+1]); + n += 2; + } + } + } + + + // scale by 1/total-grid-pts to get rho(k) + // multiply by Green's function to get V(k) + + n = 0; + for (i = 0; i < nfft; i++) { + work1[n++] *= scaleinv * greensfn[i]; + work1[n++] *= scaleinv * greensfn[i]; + } + + // extra FFTs for per-atom energy/virial + //if (evflag_atom) poisson_peratom(); // TODO: do we need ? + + // compute V(r) in each of 3 dims by transformimg V(k) + // FFT leaves data in 3d brick decomposition + // copy it into inner portion of vx,vy,vz arrays + + // x direction + + n = 0; + for (k = nzlo_fft; k <= nzhi_fft; k++) + for (j = nylo_fft; j <= nyhi_fft; j++) + for (i = nxlo_fft; i <= nxhi_fft; i++) { + work2[n] = work1[n+1]; + work2[n+1] = work1[n]; + n += 2; + } + + fft2->compute(work2,work2,-1); + + n = 0; + for (k = nzlo_in; k <= nzhi_in; k++) + for (j = nylo_in; j <= nyhi_in; j++) + for (i = nxlo_in; i <= nxhi_in; i++) { + vx_brick[k][j][i] = work2[n]; + n += 2; + } + + // y direction + + n = 0; + for (k = nzlo_fft; k <= nzhi_fft; k++) + for (j = nylo_fft; j <= nyhi_fft; j++) + for (i = nxlo_fft; i <= nxhi_fft; i++) { + work2[n] = work1[n+1]; + work2[n+1] = work1[n]; + n += 2; + } + + fft2->compute(work2,work2,-1); + + n = 0; + for (k = nzlo_in; k <= nzhi_in; k++) + for (j = nylo_in; j <= nyhi_in; j++) + for (i = nxlo_in; i <= nxhi_in; i++) { + vy_brick[k][j][i] = work2[n]; + n += 2; + } + + // z direction gradient + + n = 0; + for (k = nzlo_fft; k <= nzhi_fft; k++) + for (j = nylo_fft; j <= nyhi_fft; j++) + for (i = nxlo_fft; i <= nxhi_fft; i++) { + work2[n] = work1[n+1]; + work2[n+1] = work1[n]; + n += 2; + } + + fft2->compute(work2,work2,-1); + + n = 0; + for (k = nzlo_in; k <= nzhi_in; k++) + for (j = nylo_in; j <= nyhi_in; j++) + for (i = nxlo_in; i <= nxhi_in; i++) { + vz_brick[k][j][i] = work2[n]; + n += 2; + } +} + +//remap density from 3d brick decomposition to FFT decomposition +void KSpaceNNP::brick2fft() +{ + int n,ix,iy,iz; + + // copy grabs inner portion of density from 3d brick + // remap could be done as pre-stage of FFT, + // but this works optimally on only double values, not complex values + + n = 0; + for (iz = nzlo_in; iz <= nzhi_in; iz++) + for (iy = nylo_in; iy <= nyhi_in; iy++) + for (ix = nxlo_in; ix <= nxhi_in; ix++) + density_fft[n++] = density_brick[iz][iy][ix]; + + remap->perform(density_fft,density_fft,work1); +} + +void KSpaceNNP::set_grid_local() +{ + // global indices of PPPM grid range from 0 to N-1 + // nlo_in,nhi_in = lower/upper limits of the 3d sub-brick of + // global PPPM grid that I own without ghost cells + // for slab PPPM, assign z grid as if it were not extended + // both non-tiled and tiled proc layouts use 0-1 fractional sumdomain info + + if (comm->layout != Comm::LAYOUT_TILED) { + nxlo_in = static_cast (comm->xsplit[comm->myloc[0]] * nx_pppm); + nxhi_in = static_cast (comm->xsplit[comm->myloc[0]+1] * nx_pppm) - 1; + + nylo_in = static_cast (comm->ysplit[comm->myloc[1]] * ny_pppm); + nyhi_in = static_cast (comm->ysplit[comm->myloc[1]+1] * ny_pppm) - 1; + + nzlo_in = static_cast (comm->zsplit[comm->myloc[2]] * nz_pppm); + nzhi_in = static_cast (comm->zsplit[comm->myloc[2]+1] * nz_pppm) - 1; + + } else { + nxlo_in = static_cast (comm->mysplit[0][0] * nx_pppm); + nxhi_in = static_cast (comm->mysplit[0][1] * nx_pppm) - 1; + + nylo_in = static_cast (comm->mysplit[1][0] * ny_pppm); + nyhi_in = static_cast (comm->mysplit[1][1] * ny_pppm) - 1; + + nzlo_in = static_cast (comm->mysplit[2][0] * nz_pppm); + nzhi_in = static_cast (comm->mysplit[2][1] * nz_pppm) - 1; + } + + + // nlower,nupper = stencil size for mapping particles to PPPM grid + //TODO: conversion ? + nlower = -(order-1)/2; + nupper = order/2; + + // shift values for particle <-> grid mapping + // add/subtract OFFSET to avoid int(-0.75) = 0 when want it to be -1 + //TODO: conversion ? + if (order % 2) shift = OFFSET + 0.5; + else shift = OFFSET; + if (order % 2) shiftone = 0.0; + else shiftone = 0.5; + + // nlo_out,nhi_out = lower/upper limits of the 3d sub-brick of + // global PPPM grid that my particles can contribute charge to + // effectively nlo_in,nhi_in + ghost cells + // nlo,nhi = global coords of grid pt to "lower left" of smallest/largest + // position a particle in my box can be at + // dist[3] = particle position bound = subbox + skin/2.0 + qdist + // qdist = offset due to TIP4P fictitious charge + // convert to triclinic if necessary + // nlo_out,nhi_out = nlo,nhi + stencil size for particle mapping + // for slab PPPM, assign z grid as if it were not extended + + double *prd,*sublo,*subhi; + + // triclinic = 0, no slab + prd = domain->prd; + boxlo = domain->boxlo; + sublo = domain->sublo; + subhi = domain->subhi; + + // Unit conversions for n2p2 + boxlo[0] = boxlo[0] * nnp->cflength; + boxlo[1] = boxlo[1] * nnp->cflength; + boxlo[2] = boxlo[2] * nnp->cflength; + + sublo[0] = sublo[0] * nnp->cflength; + sublo[1] = sublo[1] * nnp->cflength; + sublo[2] = sublo[2] * nnp->cflength; + + subhi[0] = subhi[0] * nnp->cflength; + subhi[1] = subhi[1] * nnp->cflength; + subhi[2] = subhi[2] * nnp->cflength; + + double xprd = prd[0] * nnp->cflength; + double yprd = prd[1] * nnp->cflength; + double zprd = prd[2] * nnp->cflength; + + double dist[3] = {0.0,0.0,0.0}; + double cuthalf = 0.5*neighbor->skin * nnp->cflength; + dist[0] = dist[1] = dist[2] = cuthalf; + + int nlo,nhi; + nlo = nhi = 0; + + nlo = static_cast ((sublo[0]-dist[0]-boxlo[0]) * + nx_pppm/xprd + shift) - OFFSET; + nhi = static_cast ((subhi[0]+dist[0]-boxlo[0]) * + nx_pppm/xprd + shift) - OFFSET; + nxlo_out = nlo + nlower; + nxhi_out = nhi + nupper; + + nlo = static_cast ((sublo[1]-dist[1]-boxlo[1]) * + ny_pppm/yprd + shift) - OFFSET; + nhi = static_cast ((subhi[1]+dist[1]-boxlo[1]) * + ny_pppm/yprd + shift) - OFFSET; + nylo_out = nlo + nlower; + nyhi_out = nhi + nupper; + + nlo = static_cast ((sublo[2]-dist[2]-boxlo[2]) * + nz_pppm/zprd + shift) - OFFSET; + nhi = static_cast ((subhi[2]+dist[2]-boxlo[2]) * + nz_pppm/zprd + shift) - OFFSET; + nzlo_out = nlo + nlower; + nzhi_out = nhi + nupper; + + // x-pencil decomposition of FFT mesh + // global indices range from 0 to N-1 + // each proc owns entire x-dimension, clumps of columns in y,z dimensions + // npey_fft,npez_fft = # of procs in y,z dims + // if nprocs is small enough, proc can own 1 or more entire xy planes, + // else proc owns 2d sub-blocks of yz plane + // me_y,me_z = which proc (0-npe_fft-1) I am in y,z dimensions + // nlo_fft,nhi_fft = lower/upper limit of the section + // of the global FFT mesh that I own in x-pencil decomposition + + int npey_fft,npez_fft; + if (nz_pppm >= nprocs) { + npey_fft = 1; + npez_fft = nprocs; + } else procs2grid2d(nprocs,ny_pppm,nz_pppm,&npey_fft,&npez_fft); + + int me_y = me % npey_fft; + int me_z = me / npey_fft; + + nxlo_fft = 0; + nxhi_fft = nx_pppm - 1; + nylo_fft = me_y*ny_pppm/npey_fft; + nyhi_fft = (me_y+1)*ny_pppm/npey_fft - 1; + nzlo_fft = me_z*nz_pppm/npez_fft; + nzhi_fft = (me_z+1)*nz_pppm/npez_fft - 1; + + // ngrid = count of PPPM grid pts owned by this proc, including ghosts + + ngrid = (nxhi_out-nxlo_out+1) * (nyhi_out-nylo_out+1) * + (nzhi_out-nzlo_out+1); + + // count of FFT grids pts owned by this proc, without ghosts + // nfft = FFT points in x-pencil FFT decomposition on this proc + // nfft_brick = FFT points in 3d brick-decomposition on this proc + // nfft_both = greater of 2 values + + nfft = (nxhi_fft-nxlo_fft+1) * (nyhi_fft-nylo_fft+1) * + (nzhi_fft-nzlo_fft+1); + int nfft_brick = (nxhi_in-nxlo_in+1) * (nyhi_in-nylo_in+1) * + (nzhi_in-nzlo_in+1); + nfft_both = MAX(nfft,nfft_brick); +} + +/* ---------------------------------------------------------------------- + set global size of PPPM grid = nx,ny,nz_pppm + used for charge accumulation, FFTs, and electric field interpolation +------------------------------------------------------------------------- */ +void KSpaceNNP::set_grid_global() +{ + // use xprd,yprd,zprd (even if triclinic, and then scale later) + // adjust z dimension for 2d slab PPPM + // 3d PPPM just uses zprd since slab_volfactor = 1.0 + + double xprd = domain->xprd * nnp->cflength; + double yprd = domain->yprd * nnp->cflength; + double zprd = domain->zprd * nnp->cflength; + //double zprd_slab = zprd*slab_volfactor; + + // make initial g_ewald estimate + // based on desired accuracy and real space cutoff + // fluid-occupied volume used to estimate real-space error + // zprd used rather than zprd_slab + + double h; + bigint natoms = atom->natoms; + + // TODO: check this, we can also use 'kspace_modify' to pick gewald + if (!gewaldflag) { + if (accuracy <= 0.0) + error->all(FLERR, "KSpace accuracy must be > 0"); + if (q2 == 0.0) + error->all(FLERR, "Must use kspace_modify gewald for uncharged system"); + g_ewald = accuracy * sqrt(natoms * cutoff * xprd * yprd * zprd) / (2.0 * q2); + if (g_ewald >= 1.0) g_ewald = (1.35 - 0.15 * log(accuracy)) / cutoff; + else g_ewald = sqrt(-log(g_ewald)) / cutoff; + } + + // set optimal nx_pppm,ny_pppm,nz_pppm based on order and accuracy + // nz_pppm uses extended zprd_slab instead of zprd + // reduce it until accuracy target is met + + if (!gridflag) { // gridflag = 0 if there is no kspace_modify command + + // differentiation_flag = 0 & stagger_flag = 0 TODO + double err; + h_x = h_y = h_z = 1.0/g_ewald; + + nx_pppm = static_cast (xprd/h_x) + 1; + ny_pppm = static_cast (yprd/h_y) + 1; + nz_pppm = static_cast (zprd/h_z) + 1; + + err = estimate_ik_error(h_x,xprd,natoms); + while (err > accuracy) { + err = estimate_ik_error(h_x,xprd,natoms); + nx_pppm++; + h_x = xprd/nx_pppm; + } + + err = estimate_ik_error(h_y,yprd,natoms); + while (err > accuracy) { + err = estimate_ik_error(h_y,yprd,natoms); + ny_pppm++; + h_y = yprd/ny_pppm; + } + + err = estimate_ik_error(h_z,zprd,natoms); + while (err > accuracy) { + err = estimate_ik_error(h_z,zprd,natoms); + nz_pppm++; + h_z = zprd/nz_pppm; + } + } + + // boost grid size until it is factorable + + while (!factorable(nx_pppm)) nx_pppm++; + while (!factorable(ny_pppm)) ny_pppm++; + while (!factorable(nz_pppm)) nz_pppm++; + + // triclinic = 0 + h_x = xprd/nx_pppm; + h_y = yprd/ny_pppm; + h_z = zprd/nz_pppm; + + + if (nx_pppm >= OFFSET || ny_pppm >= OFFSET || nz_pppm >= OFFSET) + error->all(FLERR,"PPPM grid is too large"); +} + +void KSpaceNNP::compute_rho_coeff() +{ + int j,k,l,m; + FFT_SCALAR s; + + FFT_SCALAR **a; + memory->create2d_offset(a,order,-order,order,"pppm:a"); + + for (k = -order; k <= order; k++) + for (l = 0; l < order; l++) + a[l][k] = 0.0; + + a[0][0] = 1.0; + for (j = 1; j < order; j++) { + for (k = -j; k <= j; k += 2) { + s = 0.0; + for (l = 0; l < j; l++) { + a[l+1][k] = (a[l][k+1]-a[l][k-1]) / (l+1); +#ifdef FFT_SINGLE + s += powf(0.5,(float) l+1) * + (a[l][k-1] + powf(-1.0,(float) l) * a[l][k+1]) / (l+1); +#else + s += pow(0.5,(double) l+1) * + (a[l][k-1] + pow(-1.0,(double) l) * a[l][k+1]) / (l+1); +#endif + } + a[0][k] = s; + } + } + + m = (1-order)/2; + for (k = -(order-1); k < order; k += 2) { + for (l = 0; l < order; l++) + rho_coeff[l][m] = a[l][k]; + for (l = 1; l < order; l++) + drho_coeff[l-1][m] = l*a[l][k]; + m++; + } + + memory->destroy2d_offset(a,-order); +} + +// pre-compute modified (Hockney-Eastwood) Coulomb Green's function +void KSpaceNNP::compute_gf_ik() +{ + const double * const prd = domain->prd; + //TODO: conversion ? + const double xprd = prd[0] * nnp->cflength; + const double yprd = prd[1] * nnp->cflength; + const double zprd = prd[2] * nnp->cflength; + + const double unitkx = (MY_2PI/xprd); + const double unitky = (MY_2PI/yprd); + const double unitkz = (MY_2PI/zprd); + + double snx,sny,snz; + double argx,argy,argz,wx,wy,wz,sx,sy,sz,qx,qy,qz; + double sum1,dot1,dot2; + double numerator,denominator; + double sqk; + + int k,l,m,n,nx,ny,nz,kper,lper,mper; + + const int nbx = static_cast ((g_ewald*xprd/(MY_PI*nx_pppm)) * + pow(-log(EPS_HOC),0.25)); + const int nby = static_cast ((g_ewald*yprd/(MY_PI*ny_pppm)) * + pow(-log(EPS_HOC),0.25)); + const int nbz = static_cast ((g_ewald*zprd/(MY_PI*nz_pppm)) * + pow(-log(EPS_HOC),0.25)); + const int twoorder = 2*order; + + n = 0; + for (m = nzlo_fft; m <= nzhi_fft; m++) { + mper = m - nz_pppm*(2*m/nz_pppm); + snz = square(sin(0.5*unitkz*mper*zprd/nz_pppm)); + + for (l = nylo_fft; l <= nyhi_fft; l++) { + lper = l - ny_pppm*(2*l/ny_pppm); + sny = square(sin(0.5*unitky*lper*yprd/ny_pppm)); + + for (k = nxlo_fft; k <= nxhi_fft; k++) { + kper = k - nx_pppm*(2*k/nx_pppm); + snx = square(sin(0.5*unitkx*kper*xprd/nx_pppm)); + + sqk = square(unitkx*kper) + square(unitky*lper) + square(unitkz*mper); + + if (sqk != 0.0) { + numerator = 12.5663706/sqk; + denominator = gf_denom(snx,sny,snz); + sum1 = 0.0; + + for (nx = -nbx; nx <= nbx; nx++) { + qx = unitkx*(kper+nx_pppm*nx); + sx = exp(-0.25*square(qx/g_ewald)); + argx = 0.5*qx*xprd/nx_pppm; + wx = powsinxx(argx,twoorder); + + for (ny = -nby; ny <= nby; ny++) { + qy = unitky*(lper+ny_pppm*ny); + sy = exp(-0.25*square(qy/g_ewald)); + argy = 0.5*qy*yprd/ny_pppm; + wy = powsinxx(argy,twoorder); + + for (nz = -nbz; nz <= nbz; nz++) { + qz = unitkz*(mper+nz_pppm*nz); + sz = exp(-0.25*square(qz/g_ewald)); + argz = 0.5*qz*zprd/nz_pppm; + wz = powsinxx(argz,twoorder); + + dot1 = unitkx*kper*qx + unitky*lper*qy + unitkz*mper*qz; + dot2 = qx*qx+qy*qy+qz*qz; + sum1 += (dot1/dot2) * sx*sy*sz * wx*wy*wz; + } + } + } + greensfn[n++] = numerator*sum1/denominator; + } else greensfn[n++] = 0.0; + } + } + } +} + +/* ---------------------------------------------------------------------- + calculate the final estimate of the accuracy +------------------------------------------------------------------------- */ + +double KSpaceNNP::final_accuracy() +{ + double xprd = domain->xprd; + double yprd = domain->yprd; + double zprd = domain->zprd; + bigint natoms = atom->natoms; + if (natoms == 0) natoms = 1; // avoid division by zero + + double df_kspace = compute_df_kspace(); + double q2_over_sqrt = q2 / sqrt(natoms*cutoff*xprd*yprd*zprd); + double df_rspace = 2.0 * q2_over_sqrt * exp(-g_ewald*g_ewald*cutoff*cutoff); + double df_table = estimate_table_accuracy(q2_over_sqrt,df_rspace); + double estimated_accuracy = sqrt(df_kspace*df_kspace + df_rspace*df_rspace + + df_table*df_table); + + return estimated_accuracy; +} + +/* ---------------------------------------------------------------------- + compute estimated kspace force error +------------------------------------------------------------------------- */ + +double KSpaceNNP::compute_df_kspace() +{ + double xprd = domain->xprd; + double yprd = domain->yprd; + double zprd = domain->zprd; + bigint natoms = atom->natoms; + double df_kspace = 0.0; + + //differentiation_flag = 0 + double lprx = estimate_ik_error(h_x,xprd,natoms); + double lpry = estimate_ik_error(h_y,yprd,natoms); + double lprz = estimate_ik_error(h_z,zprd,natoms); + df_kspace = sqrt(lprx*lprx + lpry*lpry + lprz*lprz) / sqrt(3.0); + + return df_kspace; +} + +/* ---------------------------------------------------------------------- + estimate kspace force error for ik method +------------------------------------------------------------------------- */ + +double KSpaceNNP::estimate_ik_error(double h, double prd, bigint natoms) +{ + double sum = 0.0; + if (natoms == 0) return 0.0; + for (int m = 0; m < order; m++) + sum += acons[order][m] * pow(h*g_ewald,2.0*m); + double value = q2 * pow(h*g_ewald,(double)order) * + sqrt(g_ewald*prd*sqrt(MY_2PI)*sum/natoms) / (prd*prd); + + return value; +} + +void KSpaceNNP::procs2grid2d(int nprocs, int nx, int ny, int *px, int *py) +{ + // loop thru all possible factorizations of nprocs + // surf = surface area of largest proc sub-domain + // innermost if test minimizes surface area and surface/volume ratio + + int bestsurf = 2 * (nx + ny); + int bestboxx = 0; + int bestboxy = 0; + + int boxx,boxy,surf,ipx,ipy; + + ipx = 1; + while (ipx <= nprocs) { + if (nprocs % ipx == 0) { + ipy = nprocs/ipx; + boxx = nx/ipx; + if (nx % ipx) boxx++; + boxy = ny/ipy; + if (ny % ipy) boxy++; + surf = boxx + boxy; + if (surf < bestsurf || + (surf == bestsurf && boxx*boxy > bestboxx*bestboxy)) { + bestsurf = surf; + bestboxx = boxx; + bestboxy = boxy; + *px = ipx; + *py = ipy; + } + } + ipx++; + } +} + +// pre-compute Green's function denominator expansion coeffs, Gamma(2n) +void KSpaceNNP::compute_gf_denom() +{ + int k,l,m; + + for (l = 1; l < order; l++) gf_b[l] = 0.0; + gf_b[0] = 1.0; + + for (m = 1; m < order; m++) { + for (l = m; l > 0; l--) + gf_b[l] = 4.0 * (gf_b[l]*(l-m)*(l-m-0.5)-gf_b[l-1]*(l-m-1)*(l-m-1)); + gf_b[0] = 4.0 * (gf_b[0]*(l-m)*(l-m-0.5)); + } + + bigint ifact = 1; + for (k = 1; k < 2*order; k++) ifact *= k; + double gaminv = 1.0/ifact; + for (l = 0; l < order; l++) gf_b[l] *= gaminv; +} + +int KSpaceNNP::factorable(int n) +{ + int i; + + while (n > 1) { + for (i = 0; i < nfactors; i++) { + if (n % factors[i] == 0) { + n /= factors[i]; + break; + } + } + if (i == nfactors) return 0; + } + + return 1; +} + +/* ---------------------------------------------------------------------- + adjust the g_ewald parameter to near its optimal value + using a Newton-Raphson solver +------------------------------------------------------------------------- */ + +void KSpaceNNP::adjust_gewald() +{ + double dx; + + for (int i = 0; i < LARGE; i++) { + dx = newton_raphson_f() / derivf(); + g_ewald -= dx; + if (fabs(newton_raphson_f()) < SMALL) return; + } + error->all(FLERR, "Could not compute g_ewald"); +} + +/* ---------------------------------------------------------------------- + calculate f(x) using Newton-Raphson solver +------------------------------------------------------------------------- */ + +double KSpaceNNP::newton_raphson_f() +{ + double xprd = domain->xprd; + double yprd = domain->yprd; + double zprd = domain->zprd; + bigint natoms = atom->natoms; + + double df_rspace = 2.0*q2*exp(-g_ewald*g_ewald*cutoff*cutoff) / + sqrt(natoms*cutoff*xprd*yprd*zprd); + + double df_kspace = compute_df_kspace(); + + return df_rspace - df_kspace; +} + +/* ---------------------------------------------------------------------- + calculate numerical derivative f'(x) using forward difference + [f(x + h) - f(x)] / h +------------------------------------------------------------------------- */ + +double KSpaceNNP::derivf() +{ + double h = 0.000001; //Derivative step-size + double df,f1,f2,g_ewald_old; + + f1 = newton_raphson_f(); + g_ewald_old = g_ewald; + g_ewald += h; + f2 = newton_raphson_f(); + g_ewald = g_ewald_old; + df = (f2 - f1)/h; + + return df; +} + +// Calculate Ewald eta param (original method in RuNNer - JACKSON_CATLOW) +void KSpaceNNP::calculate_ewald_eta(int mflag) +{ + ewald_eta = 1.0 / sqrt(2.0 * M_PI); + + //TODO: check + if (mflag == 0) ewald_eta *= pow(volume * volume / atom->natoms, 1.0 / 6.0); // regular Ewald eta + else ewald_eta *= pow(volume, 1.0 / 3.0); // matrix approach + +} + +// Calculate Ewald eta param (efficient method - KOLAFA_PARRAM) +void KSpaceNNP::calculate_ewald_eta_efficient() +{ + // Ratio of computing times for one real space and k space iteration. + double TrOverTk = 3.676; // TODO: should it be hardcoded ? + + // Unit Conversion (in KOLAFA-PERRAM method precision has unit of a force) TODO:check + double fourPiEps = 1.0; + + /*precision *= convEnergy / convLength; + ewaldMaxCharge *= convCharge; + fourPiEps = pow(convCharge, 2) / (convLength * convEnergy);*/ + + // Initial approximation + double eta0 = pow(1 / TrOverTk * pow(volume, 2) / pow(2 * M_PI, 3),1.0 / 6.0); + + // Selfconsistent calculation of eta + ewald_eta = eta0; + s_ewald = 0.0; // TODO: check + double relError = 1.0; + while (relError > 0.01) + { + // Calculates S + double y = accuracy * sqrt(ewald_eta / sqrt(2)) * fourPiEps; + y /= 2 * sqrt(atom->natoms * 1.0 / volume) * pow(ewald_max_charge, 2); + + double relYError = 1.0; + if (s_ewald <= 0.0) + s_ewald = 0.5; + double step = s_ewald; + while (abs(step) / s_ewald > 0.01 || relYError > 0.01) + { + step = 2 * s_ewald / (4 * pow(s_ewald,2) + 1); + step *= 1 - sqrt(s_ewald) * y / exp(-pow(s_ewald,2)); + if (s_ewald <= -step) + { + s_ewald /= 2; + step = 1.0; + } + else + s_ewald += step; + relYError = (exp(-pow(s_ewald,2)) / sqrt(s_ewald) - y) / y; + } + + double newEta = eta0 * pow((1 + 1 / (2 * pow(s_ewald, 2))), 1.0 / 6.0); + relError = abs(newEta - ewald_eta) / ewald_eta; + ewald_eta = newEta; + } + + ewald_eta = max(ewald_eta, ewald_max_sigma); +} + +// Generate k-space grid in Ewald Sum (RuNNer) +void KSpaceNNP::ewald_pbc(double rcut) +{ + double proja = fabs(unitk[0]); + double projb = fabs(unitk[1]); + double projc = fabs(unitk[2]); + kxmax = 0; + kymax = 0; + kzmax = 0; + while (kxmax * proja <= rcut) kxmax++; + while (kymax * projb <= rcut) kymax++; + while (kzmax * projc <= rcut) kzmax++; + + return; +} + + + diff --git a/src/interface/LAMMPS/src/USER-NNP/kspace_nnp.h b/src/interface/LAMMPS/src/USER-NNP/kspace_nnp.h new file mode 100644 index 0000000000..8afb6b4438 --- /dev/null +++ b/src/interface/LAMMPS/src/USER-NNP/kspace_nnp.h @@ -0,0 +1,269 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef KSPACE_CLASS + +KSpaceStyle(nnp,KSpaceNNP) + +#else + +#ifndef LMP_KSPACE_NNP_H +#define LMP_KSPACE_NNP_H + +#include +#include "kspace.h" + +#if defined(FFT_FFTW3) +#define LMP_FFT_LIB "FFTW3" +#elif defined(FFT_MKL) +#define LMP_FFT_LIB "MKL FFT" +#elif defined(FFT_CUFFT) +#define LMP_FFT_LIB "cuFFT" +#else +#define LMP_FFT_LIB "KISS FFT" +#endif + +#ifdef FFT_SINGLE +typedef float FFT_SCALAR; +#define LMP_FFT_PREC "single" +#define MPI_FFT_SCALAR MPI_FLOAT +#else + +typedef double FFT_SCALAR; +#define LMP_FFT_PREC "double" +#define MPI_FFT_SCALAR MPI_DOUBLE +#endif + +#include "InterfaceLammps.h" + + +namespace LAMMPS_NS { + + class KSpaceNNP : public KSpace { + friend class PairNNP; + friend class FixNNP; + public: + KSpaceNNP(class LAMMPS *); + ~KSpaceNNP(); + + virtual void settings(int, char **); + virtual void init(); + virtual void setup(); + //virtual void setup_grid(); + virtual void compute(int, int); + //virtual int timing_1d(int, double &); + //virtual int timing_3d(int, double &); + //virtual double memory_usage(); + + protected: + + class PairNNP *nnp; // interface to NNP pair_style + + int ewaldflag,pppmflag; + + int triclinic; // domain settings, orthog or triclinic + + double cutoff; + double gsqmx; + + //// EWALD SUM + int kewaldflag; // O if no kspace_modify + + double unitk[3]; + int *kxvecs,*kyvecs,*kzvecs; + int kxmax_orig,kymax_orig,kzmax_orig,kmax_created; + int kxmax,kymax,kzmax,kmax,kmax3d; + int kcount; + + int ewald_truncation_method; // truncation method (RuNNer) + + double ewald_eta; + double s_ewald; + double ewald_recip_cutoff; + double ewald_real_cutoff; + + double ewald_max_charge; + double ewald_max_sigma; + + double *ug; + double **eg,**vg; + double **ek; + + double *kcoeff; + double **sfexp_rl,**sfexp_im; + double *sf_real, *sf_im; + double *sfexp_rl_all,*sfexp_im_all; // structure factors after communications ? + double ***cs,***sn; // cosine and sine grid + + void calculate_ewald_eta(int); + void calculate_ewald_eta_efficient(); + + void ewald_coeffs(); + void ewald_sfexp(); + + void ewald_pbc(double); // TODO: this is from RuNNer + + double rms(int, double, bigint, double); + + double compute_ewald_eqeq(const gsl_vector*); + + //// PPPM + + int me,nprocs; + int nfactors; + int *factors; + + double volume; + double delxinv,delyinv,delzinv,delvolinv; + double h_x,h_y,h_z; + double shift,shiftone; + int peratom_allocate_flag; + int nxlo_in,nylo_in,nzlo_in,nxhi_in,nyhi_in,nzhi_in; + int nxlo_out,nylo_out,nzlo_out,nxhi_out,nyhi_out,nzhi_out; + int nxlo_ghost,nxhi_ghost,nylo_ghost,nyhi_ghost,nzlo_ghost,nzhi_ghost; + int nxlo_fft,nylo_fft,nzlo_fft,nxhi_fft,nyhi_fft,nzhi_fft; + int nlower,nupper; + int ngrid,nfft,nfft_both; + + FFT_SCALAR ***density_brick; + FFT_SCALAR ***vdx_brick,***vdy_brick,***vdz_brick; + FFT_SCALAR ***vx_brick,***vy_brick,***vz_brick; + FFT_SCALAR ***u_brick; + FFT_SCALAR ***v0_brick,***v1_brick,***v2_brick; + FFT_SCALAR ***v3_brick,***v4_brick,***v5_brick; + double *greensfn; + double *fkx,*fky,*fkz; + FFT_SCALAR *density_fft; + FFT_SCALAR *work1,*work2; + + double *gf_b; + FFT_SCALAR **rho1d,**rho_coeff,**drho1d,**drho_coeff; + double *sf_precoeff1, *sf_precoeff2, *sf_precoeff3; + double *sf_precoeff4, *sf_precoeff5, *sf_precoeff6; + double sf_coeff[6]; // coefficients for calculating ad self-forces + double **acons; + + // FFTs and grid communication + + class FFT3d *fft1,*fft2; + class Remap *remap; + class GridComm *gc; + + FFT_SCALAR *gc_buf1,*gc_buf2; + int ngc_buf1,ngc_buf2,npergrid; + + int **part2grid; // storage for particle -> grid mapping + int nmax; + + double *boxlo; + + virtual void set_grid_global(); + void set_grid_local(); + void adjust_gewald(); + virtual double newton_raphson_f(); + double derivf(); + double final_accuracy(); + + virtual void allocate(); + //virtual void allocate_peratom(); + virtual void deallocate(); + //virtual void deallocate_peratom(); + + + int factorable(int); + double compute_df_kspace(); + double estimate_ik_error(double, double, bigint); + //virtual double compute_qopt(); + virtual void compute_gf_denom(); + virtual void compute_gf_ik(); + + + void make_rho_qeq(const gsl_vector*); // charge density (rho) / charge + virtual void particle_map(); + double compute_pppm_eqeq(); + double compute_pppm_dEdQ(int); + + //virtual void make_rho(); + + virtual void brick2fft(); + + virtual void poisson(); // Poisson solver for P3M (differentiation_flag == 0) + + /*void compute_sf_precoeff(); + + virtual void fieldforce(); + virtual void fieldforce_ik(); + virtual void fieldforce_ad(); + + virtual void poisson_peratom(); + virtual void fieldforce_peratom();*/ + void procs2grid2d(int,int,int,int *, int*); + void compute_rho1d(const FFT_SCALAR &, const FFT_SCALAR &, const FFT_SCALAR &); + //void compute_drho1d(const FFT_SCALAR &, const FFT_SCALAR &,const FFT_SCALAR &); + void compute_rho_coeff(); + + + // grid communication + /* + virtual void pack_forward_grid(int, void *, int, int *); + virtual void unpack_forward_grid(int, void *, int, int *); + virtual void pack_reverse_grid(int, void *, int, int *); + virtual void unpack_reverse_grid(int, void *, int, int *); + + // triclinic + + void setup_triclinic(); + void compute_gf_ik_triclinic(); + void poisson_ik_triclinic(); + void poisson_groups_triclinic(); + + // group-group interactions + + virtual void allocate_groups(); + virtual void deallocate_groups(); + virtual void make_rho_groups(int, int, int); + virtual void poisson_groups(int); + virtual void slabcorr_groups(int,int,int);*/ + +/* ---------------------------------------------------------------------- + denominator for Hockney-Eastwood Green's function + of x,y,z = sin(kx*deltax/2), etc + + inf n-1 + S(n,k) = Sum W(k+pi*j)**2 = Sum b(l)*(z*z)**l + j=-inf l=0 + + = -(z*z)**n /(2n-1)! * (d/dx)**(2n-1) cot(x) at z = sin(x) + gf_b = denominator expansion coeffs +------------------------------------------------------------------------- */ + + inline double gf_denom(const double &x, const double &y, + const double &z) const { + double sx,sy,sz; + sz = sy = sx = 0.0; + for (int l = order-1; l >= 0; l--) { + sx = gf_b[l] + sx*x; + sy = gf_b[l] + sy*y; + sz = gf_b[l] + sz*z; + } + double s = sx*sy*sz; + return s*s; + }; + + + }; + +} + +#endif +#endif diff --git a/src/interface/LAMMPS/src/USER-NNP/pair_nnp.cpp b/src/interface/LAMMPS/src/USER-NNP/pair_nnp.cpp index 98a27dfcfd..69630590c8 100644 --- a/src/interface/LAMMPS/src/USER-NNP/pair_nnp.cpp +++ b/src/interface/LAMMPS/src/USER-NNP/pair_nnp.cpp @@ -9,35 +9,35 @@ #include #include #include //exit(0); +#include #include "pair_nnp.h" #include "atom.h" #include "comm.h" #include "force.h" +#include "kspace.h" #include "neighbor.h" #include "neigh_list.h" #include "neigh_request.h" #include "memory.h" #include "error.h" #include "update.h" -#include "domain.h" // for the periodicity check +#include "domain.h" //periodicity #include "fix_nnp.h" +#include "kspace_nnp.h" #include //time - - -#define SQR(x) ((x)*(x)) -#define MIN_NBRS 100 -#define MIN_CAP 50 -#define DANGER_ZONE 0.90 -#define SAFE_ZONE 1.2 - +#include using namespace LAMMPS_NS; using namespace std::chrono; using namespace nnp; +using namespace std; + +#define SQR(x) ((x)*(x)) /* ---------------------------------------------------------------------- */ PairNNP::PairNNP(LAMMPS *lmp) : Pair(lmp), + kspacennp (nullptr), periodic (false ), showew (false ), resetew (false ), @@ -55,55 +55,41 @@ PairNNP::PairNNP(LAMMPS *lmp) : Pair(lmp), hardness (nullptr), sigmaSqrtPi (nullptr), gammaSqrt2 (nullptr), - eElec (0.0 ), dEdQ (nullptr), forceLambda (nullptr), - dChidxyz (nullptr), - overallCutoff (0.0 ), grad_tol (0.0 ), min_tol (0.0 ), step (0.0 ), maxit (0 ), + minim_init_style (0 ), T (nullptr), s (nullptr), - gsqmx (0.0 ), - volume (0.0 ), - q2 (0.0 ), - g_ewald (0.0 ), - ewaldPrecision (0.0 ), - ewaldEta (0.0 ), - recip_cut (0.0 ), - real_cut (0.0 ), E_elec (0.0 ), - kxvecs (nullptr), - kyvecs (nullptr), - kzvecs (nullptr), - kxmax_orig (0 ), - kymax_orig (0 ), - kzmax_orig (0 ), - kmax_created (0 ), - kxmax (0 ), - kymax (0 ), - kzmax (0 ), - kmax (0 ), - kmax3d (0 ), - kcount (0 ), - nmax (0 ), - kcoeff (nullptr), - eg (nullptr), - vg (nullptr), - ek (nullptr), - sfexp_rl (nullptr), - sfexp_im (nullptr), - sf_real (nullptr), - sf_im (nullptr), - sfexp_rl_all (nullptr), - sfexp_im_all (nullptr), - cs (nullptr), - sn (nullptr), + kcoeff_sum (0.0 ), + type_all (nullptr), + type_loc (nullptr), + dEdLambda_loc (nullptr), + dEdLambda_all (nullptr), + qall_loc (nullptr), + qall (nullptr), + xx (nullptr), + xy (nullptr), + xz (nullptr), + xx_loc (nullptr), + xy_loc (nullptr), + xz_loc (nullptr), + forceLambda_loc (nullptr), + forceLambda_all (nullptr), + erfc_val (nullptr), + kcos (nullptr), + ksinx (nullptr), + ksiny (nullptr), + ksinz (nullptr), screening_info (nullptr) { + MPI_Comm_rank(world,&me); + MPI_Comm_size(world,&nprocs); } /* ---------------------------------------------------------------------- @@ -112,10 +98,6 @@ PairNNP::PairNNP(LAMMPS *lmp) : Pair(lmp), PairNNP::~PairNNP() { - if (periodic) - { - deallocate_kspace(); - } } void PairNNP::compute(int eflag, int vflag) @@ -145,16 +127,63 @@ void PairNNP::compute(int eflag, int vflag) } else if (interface.getNnpType() == InterfaceLammps::NNPType::HDNNP_4G) { - - //auto start = high_resolution_clock::now(); + // Transfer charges into n2p2 before running second set of NNs transferCharges(); + // Add electrostatic energy contribution to the total energy before conversion TODO:check + interface.addElectrostaticEnergy(E_elec); + // Run second set of NNs for the short range contributions interface.process(); // Get short-range forces of local and ghost atoms. interface.getForces(atom->f); + // Initialize global arrays + for (int i =0; i < atom->natoms; i++){ + qall[i] = 0.0; + qall_loc[i] = 0.0; + dEdLambda_all[i] = 0.0; + dEdLambda_loc[i] = 0.0; + forceLambda[i] = 0.0; + dEdQ[i] = 0.0; + forceLambda_loc[i] = 0.0; + forceLambda_all[i] = 0.0; + xx_loc[i] = 0.0; + xy_loc[i] = 0.0; + xz_loc[i] = 0.0; + xx[i] = 0.0; + xy[i] = 0.0; + xz[i] = 0.0; + type_loc[i] = 0; + type_all[i] = 0; + } + + // Create global sparse arrays here + for (int i = 0; i < atom->nlocal; i++){ + qall_loc[atom->tag[i]-1] = atom->q[i]; // global charge vector on each proc + xx_loc[atom->tag[i]-1] = atom->x[i][0]; + xy_loc[atom->tag[i]-1] = atom->x[i][1]; + xz_loc[atom->tag[i]-1] = atom->x[i][2]; + type_loc[atom->tag[i]-1] = atom->type[i]; + } + + // Communicate atomic charges and positions + MPI_Allreduce(qall_loc,qall,atom->natoms,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(type_loc,type_all,atom->natoms,MPI_INT,MPI_SUM,world); + MPI_Allreduce(xx_loc,xx,atom->natoms,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(xy_loc,xy,atom->natoms,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(xz_loc,xz,atom->natoms,MPI_DOUBLE,MPI_SUM,world); + + //TODO: it did not work when they were in the constructor as they are in FixNNP, check + if (periodic){ + kspacennp = nullptr; + kspacennp = (KSpaceNNP *) force->kspace_match("^nnp",0); + } + + // Calculates and stores k-space terms for speedup + calculate_kspace_terms(); + // Calculate dEelecdQ and add pEelecpr contribution to the total force vector calculateElecDerivatives(dEdQ,atom->f); // TODO: calculate fElec separately ? @@ -162,28 +191,31 @@ void PairNNP::compute(int eflag, int vflag) interface.getdEdQ(dEdQ); // Calculate lambda vector that is necessary for optimized force calculation - calculateForceLambda(); // TODO: calculate lambdaElec separately ? + calculateForceLambda(); // TODO: lambdaElec & f_elec ? + + // Communicate forceLambda + for (int i = 0; i < atom->nlocal; i++){ + forceLambda_loc[atom->tag[i]-1] = forceLambda[i]; + } + for (int i = 0; i < atom->natoms; i++){ + forceLambda_all[i] = 0.0; + } + MPI_Allreduce(forceLambda_loc,forceLambda_all,atom->natoms,MPI_DOUBLE,MPI_SUM,world); // Add electrostatic contributions and calculate final force vector calculateElecForce(atom->f); - //auto stop = high_resolution_clock::now(); - //auto duration = duration_cast(stop - start); - //std::cout << duration.count() << '\n'; - - //std::cout << "kmax : " << kcount << '\n'; - //std::cout << "Ewald Pre : " << ewaldPrecision << '\n'; - + // TODO check + memory->destroy(erfc_val); + // Do all stuff related to extrapolation warnings. if(showew == true || showewsum > 0 || maxew >= 0) { handleExtrapolationWarnings(); } - } - // Add energy contribution to total energy. if (eflag_global) - ev_tally(0,0,atom->nlocal,1,interface.getEnergy(),E_elec,0.0,0.0,0.0,0.0); //TODO: check if Eelec is added + ev_tally(0,0,atom->nlocal,1,interface.getEnergy(),0.0,0.0,0.0,0.0,0.0); // Add atomic energy if requested (CAUTION: no physical meaning!). if (eflag_atom) @@ -304,7 +336,7 @@ void PairNNP::coeff(int narg, char **arg) utils::bounds(FLERR,arg[0],1,atom->ntypes,ilo,ihi,error); utils::bounds(FLERR,arg[1],1,atom->ntypes,jlo,jhi,error); - maxCutoffRadius = utils::numeric(FLERR,arg[2],false,lmp); + maxCutoffRadius = utils::numeric(FLERR,arg[2],false,lmp); // this the cutoff specified via pair_coeff in the input // TODO: Check how this flag is set. int count = 0; @@ -353,26 +385,15 @@ void PairNNP::init_style() maxCutoffRadius, atom->ntypes, comm->me); - // LAMMPS cutoff radius (given via pair_coeff) should not be smaller than // maximum symmetry function cutoff radius. if (maxCutoffRadius < interface.getMaxCutoffRadius()) error->all(FLERR,"Inconsistent cutoff radius"); - if (interface.getNnpType() == InterfaceLammps::NNPType::HDNNP_4G) - { - isPeriodic(); - // TODO: add cutoff update - if (periodic) - { - //maxCutoffRadius = fmax(maxCutoffRadius, screening_info[2]); - //maxCutoffRadius = getOverallCutoffRadius(maxCutoffRadius); - }else - { - //maxCutoffRadius = fmax(maxCutoffRadius, screening_info[2]); - } - } - + if (interface.getNnpType() == InterfaceLammps::NNPType::HDNNP_4G) + { + isPeriodic(); // check for periodicity here + } } /* ---------------------------------------------------------------------- @@ -438,7 +459,10 @@ void PairNNP::allocate() { allocated = 1; int n = atom->ntypes; - int natoms = atom->natoms; // TODO : should this be nlocal ? + int natoms = atom->natoms; + int nlocal = atom->nlocal; + + memory->create(setflag,n+1,n+1,"pair:setflag"); for (int i = 1; i <= n; i++) @@ -447,34 +471,52 @@ void PairNNP::allocate() memory->create(cutsq,n+1,n+1,"pair:cutsq"); - // TODO: add an if an initialize only for 4G - // Allocate and initialize 4g-related arrays + // TODO: add an if and initialize only for 4G + // Allocate and initialize 4G-related arrays dEdQ = nullptr; forceLambda = nullptr; memory->create(dEdQ,natoms+1,"pair:dEdQ"); memory->create(forceLambda,natoms+1,"pair:forceLambda"); - memory->create(dChidxyz,natoms+1,3,"pair:dChidxyz"); - for (int i = 0; i < natoms+1; i++) // TODO: do we need these initializations ? + memory->create(dEdLambda_loc,natoms,"pair_nnp:dEdLambda_loc"); + memory->create(dEdLambda_all,natoms,"pair_nnp:dEdLambda_all"); + memory->create(qall_loc,natoms,"pair_nnp:qall_loc"); + memory->create(qall,natoms,"pair_nnp:qall"); + memory->create(type_loc,natoms,"pair_nnp:type_loc"); + memory->create(type_all,natoms,"pair_nnp:type_all"); + memory->create(xx,natoms,"pair_nnp:xx"); + memory->create(xy,natoms,"pair_nnp:xy"); + memory->create(xz,natoms,"pair_nnp:xz"); + memory->create(xx_loc,natoms,"pair_nnp:xx_loc"); + memory->create(xy_loc,natoms,"pair_nnp:xy_loc"); + memory->create(xz_loc,natoms,"pair_nnp:xz_loc"); + memory->create(forceLambda_loc,natoms,"pair_nnp:forceLambda_loc"); + memory->create(forceLambda_all,natoms,"pair_nnp:forceLambda_all"); + + /*memory->create(kcos,nlocal,natoms,"pair_nnp:kcos"); + memory->create(ksinx,nlocal,natoms,"pair_nnp:ksinx"); + memory->create(ksiny,nlocal,natoms,"pair_nnp:ksiny"); + memory->create(ksinz,nlocal,natoms,"pair_nnp:ksinz");*/ + + for (int i = 0; i < natoms+1; i++) { forceLambda[i] = 0.0; dEdQ[i] = 0.0; } - // Allocate and initialize k-space related arrays if periodic - //if (periodic) - { - //allocate_kspace(); - kmax = 0; - kmax_created = 0; - kxvecs = kyvecs = kzvecs = nullptr; - kcoeff = nullptr; - //sfacrl = sfacim = sfacrl_all = sfacim_all = nullptr; // these are from LAMMPS, might be needed - cs = sn = nullptr; - kcount = 0; - } + + /*for (int i = 0; i < nlocal; i++) + { + for (int j = 0; j < natoms; j++) + { + kcos[i][j] = 0.0; + ksinx[i][j] = 0.0; + ksiny[i][j] = 0.0; + ksinz[i][j] = 0.0; + } + }*/ } -// TODO: check, j became jmap +// Transfers neighbor lists to n2p2 void PairNNP::transferNeighborList() { // Transfer neighbor list to NNP. @@ -484,13 +526,12 @@ void PairNNP::transferNeighborList() for (int jj = 0; jj < list->numneigh[i]; ++jj) { int j = list->firstneigh[i][jj]; j &= NEIGHMASK; - int jmap = atom->map(atom->tag[j]); double dx = atom->x[i][0] - atom->x[j][0]; double dy = atom->x[i][1] - atom->x[j][1]; double dz = atom->x[i][2] - atom->x[j][2]; double d2 = dx * dx + dy * dy + dz * dz; if (d2 <= rc2) { - interface.addNeighbor(i,jmap,atom->tag[j],atom->type[j],dx,dy,dz,d2); + interface.addNeighbor(i,j,atom->tag[j],atom->type[j],dx,dy,dz,d2); } } } @@ -606,53 +647,65 @@ double PairNNP::forceLambda_f(const gsl_vector *v) double **x = atom->x; double E_real, E_recip, E_self; - double E_lambda; + double E_lambda,E_lambda_loc; double iiterm,ijterm; + double eta; + + if (periodic) eta = 1 / kspacennp->g_ewald; // LAMMPS truncation + E_lambda = 0.0; + E_lambda_loc = 0.0; if (periodic) { - double sqrt2eta = (sqrt(2.0) * ewaldEta); + double sqrt2eta = (sqrt(2.0) * eta); E_recip = 0.0; E_real = 0.0; E_self = 0.0; for (i = 0; i < nlocal; i++) // over local atoms { - double const lambda_i = gsl_vector_get(v, i); + double const lambda_i = gsl_vector_get(v, tag[i]-1); double lambda_i2 = lambda_i * lambda_i; - // Self term - E_self += lambda_i2 * (1 / (2.0 * sigmaSqrtPi[type[i]-1]) - 1 / (sqrt(2.0 * M_PI) * ewaldEta)); - E_lambda += dEdQ[i] * lambda_i + 0.5 * hardness[type[i]-1] * lambda_i2; - // Real Term - // TODO: we loop over the full neighbor list, this can be optimized + + // Self interactionsterm + E_self += lambda_i2 * (1 / (2.0 * sigmaSqrtPi[type[i]-1]) - 1 / (sqrt(2.0 * M_PI) * eta)); + E_lambda_loc += dEdQ[i] * lambda_i + 0.5 * hardness[type[i]-1] * lambda_i2; + + // Real space + // TODO: we loop over the full neighbor list, could this be optimized ? for (int jj = 0; jj < list->numneigh[i]; ++jj) { j = list->firstneigh[i][jj]; j &= NEIGHMASK; - jmap = atom->map(tag[j]); //TODO: check, required for the function minimization ? - double const lambda_j = gsl_vector_get(v, jmap); - double const dx = x[i][0] - x[j][0]; - double const dy = x[i][1] - x[j][1]; - double const dz = x[i][2] - x[j][2]; - double const rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); - double erfcRij = (erfc(rij / sqrt2eta) - erfc(rij / gammaSqrt2[type[i]-1][type[jmap]-1])) / rij; - double real = 0.5 * lambda_i * lambda_j * erfcRij; + double const lambda_j = gsl_vector_get(v, tag[j]-1); + //jmap = atom->map(tag[j]); + //double const dx = x[i][0] - x[j][0]; + //double const dy = x[i][1] - x[j][1]; + //double const dz = x[i][2] - x[j][2]; + //double const rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)) * cflength; + //double erfcRij = (erfc(rij / sqrt2eta) - erfc(rij / gammaSqrt2[type[i]-1][type[jmap]-1])) / rij; + //double real = 0.5 * lambda_i * lambda_j * erfcRij; + double real = 0.5 * lambda_i * lambda_j * erfc_val[i][jj]; E_real += real; } } - // Reciprocal Term - for (int k = 0; k < kcount; k++) // over k-space + // Reciprocal space + for (int k = 0; k < kspacennp->kcount; k++) // over k-space { - sf_real[k] = 0.0; - sf_im[k] = 0.0; - for (i = 0; i < nlocal; i++) //TODO: discuss this additional inner loop + double sf_real_loc = 0.0; + double sf_im_loc = 0.0; + kspacennp->sf_real[k] = 0.0; + kspacennp->sf_im[k] = 0.0; + for (i = 0; i < nlocal; i++) //TODO: check { - double const lambda_i = gsl_vector_get(v,i); - sf_real[k] += lambda_i * sfexp_rl[k][i]; - sf_im[k] += lambda_i * sfexp_im[k][i]; + double const lambda_i = gsl_vector_get(v,tag[i]-1); + sf_real_loc += lambda_i * kspacennp->sfexp_rl[k][i]; + sf_im_loc += lambda_i * kspacennp->sfexp_im[k][i]; } - E_recip += kcoeff[k] * (pow(sf_real[k],2) + pow(sf_im[k],2)); + MPI_Allreduce(&(sf_real_loc),&(kspacennp->sf_real[k]),1,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(&(sf_im_loc),&(kspacennp->sf_im[k]),1,MPI_DOUBLE,MPI_SUM,world); + E_recip += kspacennp->kcoeff[k] * (pow(kspacennp->sf_real[k],2) + pow(kspacennp->sf_im[k],2)); } - E_lambda += E_real + E_self + E_recip; + E_lambda_loc += E_real + E_self; }else { // first loop over local atoms @@ -667,13 +720,16 @@ double PairNNP::forceLambda_f(const gsl_vector *v) double const dx = x[j][0] - x[i][0]; double const dy = x[j][1] - x[i][1]; double const dz = x[j][2] - x[i][2]; - double const rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); + double const rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)) * cflength; ijterm = lambda_i * lambda_j * (erf(rij / gammaSqrt2[type[i]-1][type[j]-1]) / rij); E_lambda += ijterm; } } } + MPI_Allreduce(&E_lambda_loc,&E_lambda,1,MPI_DOUBLE,MPI_SUM,world); // MPI_SUM of local QEQ contributions + E_lambda += E_recip; // adding already all-reduced reciprocal part + return E_lambda; } @@ -695,41 +751,50 @@ void PairNNP::forceLambda_df(const gsl_vector *v, gsl_vector *dEdLambda) double **x = atom->x; double val; double grad; - double grad_sum,grad_i; + double grad_sum,grad_sum_loc,grad_i; double local_sum; + double eta; + + if (periodic) eta = 1 / kspacennp->g_ewald; // LAMMPS truncation + grad_sum = 0.0; + grad_sum_loc = 0.0; if (periodic) { - double sqrt2eta = (sqrt(2.0) * ewaldEta); + double sqrt2eta = (sqrt(2.0) * eta); for (i = 0; i < nlocal; i++) // over local atoms { - double const lambda_i = gsl_vector_get(v,i); - // Reciprocal contribution + double const lambda_i = gsl_vector_get(v,tag[i]-1); + + // Reciprocal space double ksum = 0.0; - for (int k = 0; k < kcount; k++) // over k-space + for (int k = 0; k < kspacennp->kcount; k++) // over k-space { - ksum += 2.0 * kcoeff[k] * - (sf_real[k] * sfexp_rl[k][i] + sf_im[k] * sfexp_im[k][i]); + ksum += 2.0 * kspacennp->kcoeff[k] * + (kspacennp->sf_real[k] * kspacennp->sfexp_rl[k][i] + + kspacennp->sf_im[k] * kspacennp->sfexp_im[k][i]); } - // Real contribution - over neighbors + + // Real space double jsum = 0.0; for (int jj = 0; jj < list->numneigh[i]; ++jj) { j = list->firstneigh[i][jj]; j &= NEIGHMASK; - jmap = atom->map(tag[j]); - double const lambda_j = gsl_vector_get(v, jmap); - double const dx = x[i][0] - x[j][0]; - double const dy = x[i][1] - x[j][1]; - double const dz = x[i][2] - x[j][2]; - double const rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); - double erfcRij = (erfc(rij / sqrt2eta) - erfc(rij / gammaSqrt2[type[i]-1][type[jmap]-1])); - jsum += lambda_j * erfcRij / rij; + double const lambda_j = gsl_vector_get(v, tag[j]-1); + //jmap = atom->map(tag[j]); + //double const dx = x[i][0] - x[j][0]; + //double const dy = x[i][1] - x[j][1]; + //double const dz = x[i][2] - x[j][2]; + //double const rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)) * cflength; + //double erfcRij = (erfc(rij / sqrt2eta) - erfc(rij / gammaSqrt2[type[i]-1][type[jmap]-1])); + //jsum += lambda_j * erfcRij / rij; + jsum += lambda_j * erfc_val[i][jj]; } grad = jsum + ksum + dEdQ[i] + hardness[type[i]-1]*lambda_i + - lambda_i * (1/(sigmaSqrtPi[type[i]-1])- 2/(ewaldEta * sqrt(2.0 * M_PI))); - grad_sum += grad; - gsl_vector_set(dEdLambda,i,grad); + lambda_i * (1/(sigmaSqrtPi[type[i]-1])- 2/(eta * sqrt(2.0 * M_PI))); + grad_sum_loc += grad; + dEdLambda_loc[tag[i]-1] = grad; // fill gradient array based on tags instead of local IDs } }else { @@ -744,7 +809,7 @@ void PairNNP::forceLambda_df(const gsl_vector *v, gsl_vector *dEdLambda) double const dx = x[j][0] - x[i][0]; double const dy = x[j][1] - x[i][1]; double const dz = x[j][2] - x[i][2]; - double const rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)); + double const rij = sqrt(SQR(dx) + SQR(dy) + SQR(dz)) * cflength; local_sum += lambda_j * erf(rij / gammaSqrt2[type[i]-1][type[j]-1]) / rij; } } @@ -755,9 +820,12 @@ void PairNNP::forceLambda_df(const gsl_vector *v, gsl_vector *dEdLambda) } } + MPI_Allreduce(dEdLambda_loc,dEdLambda_all,atom->natoms,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(&grad_sum_loc,&grad_sum,1,MPI_DOUBLE,MPI_SUM,world); + // Gradient projection //TODO: communication ? for (i = 0; i < nall; i++){ - grad_i = gsl_vector_get(dEdLambda,i); + grad_i = dEdLambda_all[i]; gsl_vector_set(dEdLambda,i,grad_i - (grad_sum)/nall); } @@ -788,12 +856,15 @@ void PairNNP::calculateForceLambda() size_t iter = 0; int i,j; int nsize,status; + int nlocal; double psum_it; double gradsum; double lambda_i; - nsize = atom->natoms; + nsize = atom->natoms; // total number of atoms + nlocal = atom->nlocal; // total number of atoms + gsl_vector *x; // charge vector in our case forceLambda_minimizer.n = nsize; @@ -802,17 +873,30 @@ void PairNNP::calculateForceLambda() forceLambda_minimizer.fdf = &forceLambda_fdf_wrap; forceLambda_minimizer.params = this; + for (int i =0; i < atom->natoms; i++) { + dEdLambda_all[i] = 0.0; + dEdLambda_loc[i] = 0.0; + forceLambda_loc[i] = 0.0; + forceLambda_all[i] = 0.0; + } + + // Communicate forceLambda + for (int i = 0; i < atom->nlocal; i++){ + forceLambda_loc[atom->tag[i]-1] = forceLambda[i]; + } + MPI_Allreduce(forceLambda_loc,forceLambda_all,atom->natoms,MPI_DOUBLE,MPI_SUM,world); + + // TODO : check x = gsl_vector_alloc(nsize); for (i = 0; i < nsize; i++) { - gsl_vector_set(x,i,forceLambda[i]); + gsl_vector_set(x,i,forceLambda_all[i]); } - //T = gsl_multimin_fdfminimizer_conjugate_fr; T = gsl_multimin_fdfminimizer_vector_bfgs2; s = gsl_multimin_fdfminimizer_alloc(T, nsize); - gsl_multimin_fdfminimizer_set(s, &forceLambda_minimizer, x, step, min_tol); // tol = 0 might be expensive ??? + gsl_multimin_fdfminimizer_set(s, &forceLambda_minimizer, x, step, min_tol); // TODO would tol = 0 be expensive ?? do { iter++; @@ -836,15 +920,68 @@ void PairNNP::calculateForceLambda() } while (status == GSL_CONTINUE && iter < maxit); - // read charges before deallocating x - be careful with indices ! - for (i = 0; i < nsize; i++) { - forceLambda[i] = gsl_vector_get(s->x,i); + // Read charges before deallocating x + for (i = 0; i < nlocal; i++) { + forceLambda[i] = gsl_vector_get(s->x,atom->tag[i]-1); } + gsl_multimin_fdfminimizer_free(s); gsl_vector_free(x); } -// Calculate $dEelec/dQ_i$ and add $\partial Eelec/\partial Q_i$ contribution to the total force vector +void PairNNP::calculate_kspace_terms() +{ + int i,j,k; + int nlocal = atom->nlocal; + int nall = atom->natoms; + + double **x = atom->x; + double dx,dy,dz; + double kdum_cos,kdum_sinx,kdum_siny,kdum_sinz; + + // This term is used in dEdQ calculation and can be calculated beforehand + for (k = 0; k < kspacennp->kcount; k++) + { + kcoeff_sum += 2 * kspacennp->kcoeff[k]; + } + + for (i = 0; i < nlocal; i++) + { + for (j = 0; j < nall; j++) + { + kdum_cos = 0.0; + kdum_sinx = 0.0; + kdum_siny = 0.0; + kdum_sinz = 0.0; + + /*dx = x[i][0] - xx[j]; + dy = x[i][1] - xy[j]; + dz = x[i][2] - xz[j]; + + for (int k = 0; k < kspacennp->kcount; k++) { + double kx = kspacennp->kxvecs[k] * kspacennp->unitk[0]; + double ky = kspacennp->kyvecs[k] * kspacennp->unitk[1]; + double kz = kspacennp->kzvecs[k] * kspacennp->unitk[2]; + double kdr = (dx * kx + dy * ky + dz * kz) * cflength; + + // Cos term + if (dx != 0.0) kdum_cos += 2.0 * kspacennp->kcoeff[k] * cos(kdr); + + // Sin terms + double sinkdr = sin(kdr); + kdum_sinx -= 2.0 * kspacennp->kcoeff[k] * sinkdr * kx; + kdum_siny -= 2.0 * kspacennp->kcoeff[k] * sinkdr * ky; + kdum_sinz -= 2.0 * kspacennp->kcoeff[k] * sinkdr * kz; + } + kcos[i][j] = kdum_cos; + ksinx[i][j] = kdum_sinx; + ksiny[i][j] = kdum_siny; + ksinz[i][j] = kdum_sinz;*/ + } + } +} + +// Calculate $dEelec/dQ_i$ and add one part of the $\partial Eelec/\partial Q_i$ contribution to the total force vector void PairNNP::calculateElecDerivatives(double *dEelecdQ, double **f) { int i,j,jmap; @@ -862,84 +999,94 @@ void PairNNP::calculateElecDerivatives(double *dEelecdQ, double **f) double sij,tij; double fsrij,dfsrij; // corrections due to screening - // TODO: parallelization + double eta; + + if (periodic) eta = 1 / kspacennp->g_ewald; // LAMMPS truncation (RuNNer truncation has been removed) + for (i = 0; i < nlocal; i++) { qi = q[i]; if (periodic) { - double sqrt2eta = (sqrt(2.0) * ewaldEta); + double sqrt2eta = (sqrt(2.0) * eta); double ksum = 0.0; - //TODO: do we need this loop? for (j = 0; j < nall; j++) { double Aij = 0.0; - qj = q[j]; - if (i != j) - { - dx = x[i][0] - x[j][0]; - dy = x[i][1] - x[j][1]; - dz = x[i][2] - x[j][2]; - // Reciprocal part - for (int k = 0; k < kcount; k++) { - double kdr = dx*kxvecs[k]*unitk[0] + dy*kyvecs[k]*unitk[1] - + dz*kzvecs[k]*unitk[2]; - Aij += 2.0 * kcoeff[k] * cos(kdr); - } - dEelecdQ[i] += qj * Aij; + qj = qall[j]; + dx = x[i][0] - xx[j]; + dy = x[i][1] - xy[j]; + dz = x[i][2] - xz[j]; + // Reciprocal part + for (int k = 0; k < kspacennp->kcount; k++) { + double kdr = (dx * kspacennp->kxvecs[k] * kspacennp->unitk[0] + + dy * kspacennp->kyvecs[k] * kspacennp->unitk[1] + + dz * kspacennp->kzvecs[k] * kspacennp->unitk[2]) * cflength; + if (dx != 0.0) Aij += 2.0 * kspacennp->kcoeff[k] * cos(kdr); } + dEelecdQ[i] += qj * Aij; + //dEelecdQ[i] += qj * kcos[i][j]; } - // Kspace term // TODO: could this be done in above loop ? - for (int k = 0; k < kcount; k++) - { - ksum += 2 * kcoeff[k]; - } - dEelecdQ[i] += qi * (ksum - 2 / (sqrt2eta * sqrt(M_PI))); - // Real term over neighbors + // Add remaining k-space contributions here + dEelecdQ[i] += qi * (kcoeff_sum - 2 / (sqrt2eta * sqrt(M_PI))); + + // Real space for (int jj = 0; jj < list->numneigh[i]; ++jj) { j = list->firstneigh[i][jj]; j &= NEIGHMASK; jmap = atom->map(tag[j]); - qj = q[jmap]; + qj = qall[tag[j]-1]; dx = x[i][0] - x[j][0]; dy = x[i][1] - x[j][1]; dz = x[i][2] - x[j][2]; rij2 = SQR(dx) + SQR(dy) + SQR(dz); - rij = sqrt(rij2); - - //if (rij >= screening_info[2]) break; // TODO: check + rij = sqrt(rij2) * cflength; gams2 = gammaSqrt2[type[i]-1][type[jmap]-1]; - erfrij = erf(rij / gams2); - fsrij = screening_f(rij); - dfsrij = screening_df(rij); - - sij = erfrij * (fsrij - 1) / rij; - tij = (2 / (sqrt(M_PI)*gams2) * exp(- pow(rij / gams2,2)) * - (fsrij - 1) + erfrij*dfsrij - erfrij*(fsrij-1)/rij) / rij2; - double Aij = (erfc(rij / sqrt2eta) - erfc(rij / gams2)) / rij; - - dEelecdQ[i] += qj * (sij + Aij); - /*pEelecpr[i][0] += qi * qj * dx * tij; - pEelecpr[i][1] += qi * qj * dy * tij; - pEelecpr[i][2] += qi * qj * dz * tij;*/ - f[i][0] -= qi * qj * dx * tij; - f[i][1] -= qi * qj * dy * tij; - f[i][2] -= qi * qj * dz * tij; + + //double Aij = (erfc(rij / sqrt2eta) - erfc(rij / gams2)) / rij; + double Aij = erfc_val[i][jj]; + + dEelecdQ[i] += qj * Aij; // Add Aij contribution regardless of screening + + if (rij < screening_info[2]) + { + erfrij = erf(rij / gams2); + fsrij = screening_f(rij); + dfsrij = screening_df(rij); + + sij = erfrij * (fsrij - 1) / rij; + + tij = (2 / (sqrt(M_PI)*gams2) * exp(- pow(rij / gams2,2)) * + (fsrij - 1) + erfrij*dfsrij - erfrij*(fsrij-1)/rij) / rij2; + + dEelecdQ[i] += qj * (sij); // Add sij contributions if inside screening cutoff + + f[i][0] -= 0.5 * (qi * qj * dx * tij) / cfenergy; + f[i][1] -= 0.5 * (qi * qj * dy * tij) / cfenergy; + f[i][2] -= 0.5 * (qi * qj * dz * tij) / cfenergy; + + f[j][0] += 0.5 * (qi * qj * dx * tij) / cfenergy; + f[j][1] += 0.5 * (qi * qj * dy * tij) / cfenergy; + f[j][2] += 0.5 * (qi * qj * dz * tij) / cfenergy; + } } }else { for (j = 0; j < nall; j++) { - if (i != j) + // Retrieve position, type and charge from global arrays + //TODO check + dx = x[i][0] - xx[j]; + dy = x[i][1] - xy[j]; + dz = x[i][2] - xz[j]; + qj = qall[j]; + rij2 = SQR(dx) + SQR(dy) + SQR(dz); + rij = sqrt(rij2) * cflength; + + if (rij != 0.0) { - dx = x[i][0] - x[j][0]; - dy = x[i][1] - x[j][1]; - dz = x[i][2] - x[j][2]; - qj = q[j]; - rij2 = SQR(dx) + SQR(dy) + SQR(dz); - rij = sqrt(rij2); - gams2 = gammaSqrt2[type[i]-1][type[j]-1]; + gams2 = gammaSqrt2[type[i]-1][type_all[j]-1]; erfrij = erf(rij / gams2); fsrij = screening_f(rij); @@ -957,9 +1104,11 @@ void PairNNP::calculateElecDerivatives(double *dEelecdQ, double **f) } } } + kcoeff_sum = 0.0; // re-initialize to 0.0 here } // Calculate electrostatic forces and add to atomic force vectors +// TODO: clean-up & non-periodic void PairNNP::calculateElecForce(double **f) { @@ -976,113 +1125,111 @@ void PairNNP::calculateElecForce(double **f) double delr,gams2; double dx,dy,dz; - // TODO:parallelization + double eta; + + if (periodic) eta = 1 / kspacennp->g_ewald; // LAMMPS truncation + + // lambda_i * dChidr contributions are added into the force vectors in n2p2 + interface.getForcesChi(forceLambda_all, atom->f); + for (i = 0; i < nlocal; i++) { qi = q[i]; - int ne = 0; - reinitialize_dChidxyz(); - interface.getdChidxyz(i, dChidxyz); + double lambdai = forceLambda[i]; if (periodic) { - double sqrt2eta = (sqrt(2.0) * ewaldEta); - for (j = 0; j < nall; j++) { - double jt0 = 0; - double jt1 = 0; - double jt2 = 0; - qj = q[j]; - if (i == j) { - /// Reciprocal Contribution - for (k = 0; k < nall; k++) { - if (k != i) { - qk = q[k]; - dx = x[i][0] - x[k][0]; - dy = x[i][1] - x[k][1]; - dz = x[i][2] - x[k][2]; - double ksx = 0; - double ksy = 0; - double ksz = 0; - for (int kk = 0; kk < kcount; kk++) { - double kx = kxvecs[kk] * unitk[0]; - double ky = kyvecs[kk] * unitk[1]; - double kz = kzvecs[kk] * unitk[2]; - double kdr = dx * kx + dy * ky + dz * kz; - ksx -= 2.0 * kcoeff[kk] * sin(kdr) * kx; - ksy -= 2.0 * kcoeff[kk] * sin(kdr) * ky; - ksz -= 2.0 * kcoeff[kk] * sin(kdr) * kz; - } - jt0 += ksx * qk; - jt1 += ksy * qk; - jt2 += ksz * qk; - } - } - /// Real contribution - for (int jj = 0; jj < list->numneigh[i]; ++jj) { - k = list->firstneigh[i][jj]; // use k here as j was used above - k &= NEIGHMASK; - int jmap = atom->map(tag[k]); // local index of a global neighbor - qk = q[jmap]; // neighbor charge - dx = x[i][0] - x[k][0]; - dy = x[i][1] - x[k][1]; - dz = x[i][2] - x[k][2]; - double rij2 = SQR(dx) + SQR(dy) + SQR(dz); - rij = sqrt(rij2); - gams2 = gammaSqrt2[type[i]-1][type[jmap]-1]; - delr = (2 / sqrt(M_PI) * (-exp(-pow(rij / sqrt2eta, 2)) - / sqrt2eta + exp(-pow(rij / gams2, 2)) / gams2) - - 1 / rij * (erfc(rij / sqrt2eta) - erfc(rij / gams2))) / rij2; - jt0 += dx * delr * qk; - jt1 += dy * delr * qk; - jt2 += dz * delr * qk; - } + double sqrt2eta = (sqrt(2.0) * eta); + double dAdrx = 0.0; + double dAdry = 0.0; + double dAdrz = 0.0; - } else { - /// Reciprocal Contribution - dx = x[i][0] - x[j][0]; - dy = x[i][1] - x[j][1]; - dz = x[i][2] - x[j][2]; - double ksx = 0; - double ksy = 0; - double ksz = 0; - for (int kk = 0; kk < kcount; kk++) { - double kx = kxvecs[kk] * unitk[0]; - double ky = kyvecs[kk] * unitk[1]; - double kz = kzvecs[kk] * unitk[2]; - double kdr = dx * kx + dy * ky + dz * kz; - ksx -= 2.0 * kcoeff[kk] * sin(kdr) * kx; - ksy -= 2.0 * kcoeff[kk] * sin(kdr) * ky; - ksz -= 2.0 * kcoeff[kk] * sin(kdr) * kz; - } - jt0 += ksx * qi; - jt1 += ksy * qi; - jt2 += ksz * qi; - /// Real Contribution - for (int jj = 0; jj < list->numneigh[j]; ++jj) { - k = list->firstneigh[j][jj]; // use k here as j was used above - k &= NEIGHMASK; - int jmap = atom->map(tag[k]); // local index of a global neighbor - if (jmap == i) { - //qk = q[jmap]; // neighbor charge - dx = x[k][0] - x[j][0]; - dy = x[k][1] - x[j][1]; - dz = x[k][2] - x[j][2]; - double rij2 = SQR(dx) + SQR(dy) + SQR(dz); - rij = sqrt(rij2); - if (rij >= real_cut) break; - gams2 = gammaSqrt2[type[i]-1][type[j]-1]; - delr = (2 / sqrt(M_PI) * (-exp(-pow(rij / sqrt2eta, 2)) - / sqrt2eta + exp(-pow(rij / gams2, 2)) / gams2) - - 1 / rij * (erfc(rij / sqrt2eta) - erfc(rij / gams2))) / rij2; - jt0 += dx * delr * qi; - jt1 += dy * delr * qi; - jt2 += dz * delr * qi; - } - } + // Real space + for (int jj = 0; jj < list->numneigh[i]; ++jj) { + k = list->firstneigh[i][jj]; + k &= NEIGHMASK; + int jmap = atom->map(tag[k]); + qk = qall[tag[k]-1]; + double lambdak = forceLambda_all[tag[k]-1]; + dx = x[i][0] - x[k][0]; + dy = x[i][1] - x[k][1]; + dz = x[i][2] - x[k][2]; + double rij2 = SQR(dx) + SQR(dy) + SQR(dz); + rij = sqrt(rij2) * cflength; + + if (rij < kspacennp->ewald_real_cutoff) { + gams2 = gammaSqrt2[type[i]- 1][type[jmap]-1]; + //delr = (2 / sqrt(M_PI) * (-exp(-pow(rij / sqrt2eta, 2)) + // / sqrt2eta + exp(-pow(rij / gams2, 2)) / gams2) + // - 1 / rij * (erfc(rij / sqrt2eta) - erfc(rij / gams2))) / rij2; + delr = (2 / sqrt(M_PI) * (-exp(-pow(rij / sqrt2eta, 2)) + / sqrt2eta + exp(-pow(rij / gams2, 2)) / gams2) + - erfc_val[i][jj]) / rij2; + dAdrx = dx * delr; + dAdry = dy * delr; + dAdrz = dz * delr; + + // Contributions to the local atom i + f[i][0] -= 0.5 * (lambdai * qk + lambdak * qi) * dAdrx / cfenergy; + f[i][1] -= 0.5 * (lambdai * qk + lambdak * qi) * dAdry / cfenergy; + f[i][2] -= 0.5 * (lambdai * qk + lambdak * qi) * dAdrz / cfenergy; + + // Contributions to the neighbors of the local atom i + f[k][0] += 0.5 * (lambdai * qk + lambdak * qi) * dAdrx / cfenergy; + f[k][1] += 0.5 * (lambdai * qk + lambdak * qi) * dAdry / cfenergy; + f[k][2] += 0.5 * (lambdai * qk + lambdak * qi) * dAdrz / cfenergy; + + // Contributions to the local atom i (pEelecpr) + f[i][0] -= (0.5 * qk * dAdrx * qi) / cfenergy; + f[i][1] -= (0.5 * qk * dAdry * qi) / cfenergy; + f[i][2] -= (0.5 * qk * dAdrz * qi) / cfenergy; + + f[k][0] += (0.5 * qk * dAdrx * qi) / cfenergy; + f[k][1] += (0.5 * qk * dAdry * qi) / cfenergy; + f[k][2] += (0.5 * qk * dAdrz * qi) / cfenergy; } - //pEelecpr[i][0] += 0.5 * qj * jt0; - //pEelecpr[i][1] += 0.5 * qj * jt1; - //pEelecpr[i][2] += 0.5 * qj * jt2; - f[i][0] -= (forceLambda[j] * (jt0 + dChidxyz[j][0]) + 0.5 * qj * jt0); - f[i][1] -= (forceLambda[j] * (jt1 + dChidxyz[j][1]) + 0.5 * qj * jt1); - f[i][2] -= (forceLambda[j] * (jt2 + dChidxyz[j][2]) + 0.5 * qj * jt2); + } + // Reciprocal space + for (j = 0; j < nall; j++){ + qj = qall[j]; + double lambdaj = forceLambda_all[j]; + dx = x[i][0] - xx[j]; + dy = x[i][1] - xy[j]; + dz = x[i][2] - xz[j]; + double ksx = 0; + double ksy = 0; + double ksz = 0; + for (int kk = 0; kk < kspacennp->kcount; kk++) { + double kx = kspacennp->kxvecs[kk] * kspacennp->unitk[0]; + double ky = kspacennp->kyvecs[kk] * kspacennp->unitk[1]; + double kz = kspacennp->kzvecs[kk] * kspacennp->unitk[2]; + double kdr = (dx * kx + dy * ky + dz * kz) * cflength; + ksx -= 2.0 * kspacennp->kcoeff[kk] * sin(kdr) * kx; + ksy -= 2.0 * kspacennp->kcoeff[kk] * sin(kdr) * ky; + ksz -= 2.0 * kspacennp->kcoeff[kk] * sin(kdr) * kz; + } + dAdrx = ksx; + dAdry = ksy; + dAdrz = ksz; + //dAdrx = ksinx[i][j]; + //dAdry = ksiny[i][j]; + //dAdrz = ksinz[i][j]; + + // Contributions to the local atom i + f[i][0] -= (lambdai * qj + lambdaj * qi) * dAdrx * (cflength/cfenergy); + f[i][1] -= (lambdai * qj + lambdaj * qi) * dAdry * (cflength/cfenergy); + f[i][2] -= (lambdai * qj + lambdaj * qi) * dAdrz * (cflength/cfenergy); + + // pEelecpr + f[i][0] -= (qj * dAdrx * qi) * (cflength/cfenergy); + f[i][1] -= (qj * dAdry * qi) * (cflength/cfenergy); + f[i][2] -= (qj * dAdrz * qi) * (cflength/cfenergy); + + // Contributions to the neighbors of the local atom i + /*f[k][0] += (lambdai * qj + lambdaj * qi) * dAdrx * (cflength/cfenergy); + f[k][1] += (lambdai * qj + lambdaj * qi) * dAdry * (cflength/cfenergy); + f[k][2] += (lambdai * qj + lambdaj * qi) * dAdrz * (cflength/cfenergy);*/ + + /*f[k][0] += (qj * dAdrx * qi) * (cflength/cfenergy); + f[k][1] += (qj * dAdry * qi) * (cflength/cfenergy); + f[k][2] += (qj * dAdrz * qi) * (cflength/cfenergy);*/ } } else { // Over all atoms in the system @@ -1090,19 +1237,26 @@ void PairNNP::calculateElecForce(double **f) double jt0 = 0; double jt1 = 0; double jt2 = 0; - qj = q[j]; + //qj = q[j]; + qj = qall[j]; if (i == j) { // We have to loop over all atoms once again to calculate dAdrQ terms for (k = 0; k < nall; k++) { - if (k != i) { - qk = q[k]; - dx = x[i][0] - x[k][0]; - dy = x[i][1] - x[k][1]; - dz = x[i][2] - x[k][2]; - double rij2 = SQR(dx) + SQR(dy) + SQR(dz); - rij = sqrt(rij2); - - gams2 = gammaSqrt2[type[i]-1][type[k]-1]; + //qk = q[k]; + qk = qall[k]; + //dx = x[i][0] - x[k][0]; + dx = x[i][0] - xx[k]; + //dy = x[i][1] - x[k][1]; + dy = x[i][1] - xy[k]; + //dz = x[i][2] - x[k][2]; + dz = x[i][2] - xz[k]; + double rij2 = SQR(dx) + SQR(dy) + SQR(dz); + rij = sqrt(rij2) * cflength; + + if (rij != 0.0) + { + //gams2 = gammaSqrt2[type[i]-1][type[k]-1]; + gams2 = gammaSqrt2[type[i]-1][type_all[k]-1]; delr = (2 / (sqrt(M_PI) * gams2) * exp(-pow(rij / gams2, 2)) - erf(rij / gams2) / rij); jt0 += (dx / rij2) * delr * qk; @@ -1111,36 +1265,30 @@ void PairNNP::calculateElecForce(double **f) } } } else { - dx = x[i][0] - x[j][0]; - dy = x[i][1] - x[j][1]; - dz = x[i][2] - x[j][2]; + //TODO + //dx = x[i][0] - x[j][0]; + dx = x[i][0] - xx[j]; + //dy = x[i][1] - x[j][1]; + dy = x[i][1] - xy[j]; + //dz = x[i][2] - x[j][2]; + dz = x[i][2] - xz[j]; double rij2 = SQR(dx) + SQR(dy) + SQR(dz); - rij = sqrt(rij2); + rij = sqrt(rij2) * cflength; - gams2 = gammaSqrt2[type[i]-1][type[j]-1]; + //gams2 = gammaSqrt2[type[i]-1][type[j]-1]; + gams2 = gammaSqrt2[type[i]-1][type_all[j]-1]; delr = (2 / (sqrt(M_PI) * gams2) * exp(-pow(rij / gams2, 2)) - erf(rij / gams2) / rij); jt0 = (dx / rij2) * delr * qi; jt1 = (dy / rij2) * delr * qi; jt2 = (dz / rij2) * delr * qi; } - f[i][0] -= (forceLambda[j] * (jt0 + dChidxyz[j][0]) + 0.5 * qj * jt0); - f[i][1] -= (forceLambda[j] * (jt1 + dChidxyz[j][1]) + 0.5 * qj * jt1); - f[i][2] -= (forceLambda[j] * (jt2 + dChidxyz[j][2]) + 0.5 * qj * jt2); + f[i][0] -= (forceLambda_all[j] * (jt0) + 0.5 * qj * jt0) / cfenergy; + f[i][1] -= (forceLambda_all[j] * (jt1) + 0.5 * qj * jt1) / cfenergy; + f[i][2] -= (forceLambda_all[j] * (jt2) + 0.5 * qj * jt2) / cfenergy; } } } - - if (periodic) deallocate_kspace(); //TODO: remove this, it is a workaround -} - -// Re-initialize $\partial \Chi/\partial x_i$ array (derivatives of electronegativities w.r.t. positions) -// TODO: check, do we really need this ? -void PairNNP::reinitialize_dChidxyz() -{ - for (int i = 0; i < atom->nlocal; i++) - for (int j = 0; j < 3; j++) - dChidxyz[i][j] = 0.0; } // Calculate screening function @@ -1178,504 +1326,8 @@ void PairNNP::isPeriodic() else periodic = false; } -// Calculate overall cutoff radius for 4G-neighlist -// TODO: not implemented yet -double PairNNP::getOverallCutoffRadius(double sfCutoff, int numAtoms) -{ - double xprd = domain->xprd; - double yprd = domain->yprd; - double zprd = domain->zprd; - - double volume = xprd * yprd * zprd; - double eta = 1.0 / sqrt(2.0 * M_PI); - - double precision = interface.getEwaldPrecision(); //TODO: remove this from fix_nnp? - - // Regular Ewald eta. - if (numAtoms != 0) eta *= pow(volume * volume / numAtoms, 1.0 / 6.0); - // Matrix version eta. - else eta *= pow(volume, 1.0 / 3.0); - //TODO: in RuNNer they take eta = max(eta, maxval(sigma)) - double rcutReal = sqrt(-2.0 * log(precision)) * eta; - if (rcutReal > sfCutoff) return rcutReal; - else return sfCutoff; - -} - -// Allocate k-space arrays -void PairNNP::allocate_kspace() -{ - int nloc = atom->nlocal; - memory->create(kxvecs,kmax3d,"ewald:kxvecs"); - memory->create(kyvecs,kmax3d,"ewald:kyvecs"); - memory->create(kzvecs,kmax3d,"ewald:kzvecs"); - - memory->create(kcoeff,kmax3d,"ewald:kcoeff"); - - //memory->create(eg,kmax3d,3,"ewald:eg"); - //memory->create(vg,kmax3d,6,"ewald:vg"); - - memory->create(sfexp_rl,kmax3d,nloc,"ewald:sfexp_rl"); - memory->create(sfexp_im,kmax3d,nloc,"ewald:sfexp_im"); - - memory->create(sf_real,kmax3d,"ewald:sfexp_im"); - memory->create(sf_im,kmax3d,"ewald:sfexp_im"); - //sfacrl_all = new double[kmax3d]; - //sfacim_all = new double[kmax3d]; -} - -// Deallocate k-space arrays -void PairNNP::deallocate_kspace() -{ - memory->destroy(kxvecs); - memory->destroy(kyvecs); - memory->destroy(kzvecs); - memory->destroy(kcoeff); - //memory->destroy(eg); - //memory->destroy(vg); - memory->destroy(sfexp_rl); - memory->destroy(sfexp_im); - memory->destroy(sf_real); - memory->destroy(sf_im); - //delete [] sfacrl_all; - //delete [] sfacim_all; -} - -// Setup k-space grid and run necessary subroutines -void PairNNP::kspace_setup() { - //allocate_kspace(); - //deallocate_kspace(); - - // TODO: 'called initially and whenever the volume is changed' ? from LAMMPS version - - int natoms = atom->natoms; - - // WARNING: Immediately convert to NNP units! - // volume-dependent factors - double const xprd = domain->xprd * cflength; - double const yprd = domain->yprd * cflength; - double const zprd = domain->zprd * cflength; - - // adjustment of z dimension for 2d slab Ewald - // 3d Ewald just uses zprd since slab_volfactor = 1.0 - - //double zprd_slab = zprd*slab_volfactor; - volume = xprd * yprd * zprd; - - unitk[0] = 2.0 * M_PI / xprd; - unitk[1] = 2.0 * M_PI / yprd; - unitk[2] = 2.0 * M_PI / zprd; - fprintf(stderr, "unitk[0] = %24.16E\n", unitk[0]); - fprintf(stderr, "unitk[1] = %24.16E\n", unitk[1]); - fprintf(stderr, "unitk[2] = %24.16E\n", unitk[2]); - //unitk[2] = 2.0*MY_PI/zprd_slab; - - ewaldEta = 1.0 / sqrt(2.0 * M_PI); - // Regular Ewald eta. - //if (natoms != 0) ewaldEta *= pow(volume * volume / natoms, 1.0 / 6.0); - // Matrix version eta. ???? - //else ewaldEta *= pow(volume, 1.0 / 3.0); - ewaldEta *= pow(volume, 1.0 / 3.0); - //TODO: in RuNNer they take eta = max(eta, maxval(sigma)) - - // Cutoff radii - recip_cut = sqrt(-2.0 * log(ewaldPrecision)) / ewaldEta; - real_cut = sqrt(-2.0 * log(ewaldPrecision)) * ewaldEta; // ??? - - // TODO: calculate PBC copies - int kmax_old = kmax; - kspace_pbc(recip_cut); // get kxmax, kymax and kzmax - - kmax = MAX(kxmax, kymax); - kmax = MAX(kmax, kzmax); - kmax3d = 4 * kmax * kmax * kmax + 6 * kmax * kmax + 3 * kmax; - - double gsqxmx = unitk[0] * unitk[0] * kxmax * kxmax; - double gsqymx = unitk[1] * unitk[1] * kymax * kymax; - double gsqzmx = unitk[2] * unitk[2] * kzmax * kzmax; - gsqmx = MAX(gsqxmx, gsqymx); - gsqmx = MAX(gsqmx, gsqzmx); - - // LAMMPS cutoff criterion seems to be different, hence we feed now "our" - // cutoff radius: - gsqmx = recip_cut * recip_cut; - //kmax3d = 9; - - // size change ? - kxmax_orig = kxmax; - kymax_orig = kymax; - kzmax_orig = kzmax; - - deallocate_kspace(); - allocate_kspace(); - - //TODO: if size has grown ? - if (kmax > kmax_old) { - //memory->destroy(ek); - memory->destroy3d_offset(cs, -kmax_created); - memory->destroy3d_offset(sn, -kmax_created); - nmax = atom->nmax; - //memory->create(ek,nmax,3,"ewald:ek"); - memory->create3d_offset(cs, -kmax, kmax, 3, nmax, "ewald:cs"); - memory->create3d_offset(sn, -kmax, kmax, 3, nmax, "ewald:sn"); - kmax_created = kmax; - } - - kspace_coeffs(); - kspace_sfexp(); - - std::cout << "Box vol :" << volume << '\n'; - std::cout << "Real cut :" << real_cut << '\n'; - fprintf(stderr, "Recip cut : %24.16E\n", recip_cut); - fprintf(stderr, "KXMAX : %d\n", kxmax); - fprintf(stderr, "KYMAX : %d\n", kymax); - fprintf(stderr, "KZMAX : %d\n", kzmax); - fprintf(stderr, "kcount : %d\n", kcount); - std::cout << "KXMAX :" << kxmax << '\n'; - std::cout << "KYMAX :" << kymax << '\n'; - std::cout << "KZMAX :" << kzmax << '\n'; - std::cout << "kcount :" << kcount << '\n'; - -} - -// Calculate k-space coefficients -//TODO: add vg and eg arrays if necessary (virial ?) -void PairNNP::kspace_coeffs() -{ - int k,l,m; - double sqk; - double preu = 4.0*M_PI/volume; - double etasq = ewaldEta*ewaldEta; - - kcount = 0; - - fprintf(stderr, "gsqmx = %24.16E\n", sqrt(gsqmx)); - // (k,0,0), (0,l,0), (0,0,m) - - for (m = 1; m <= kmax; m++) { - sqk = (m*unitk[0]) * (m*unitk[0]); - if (sqk <= gsqmx) { - fprintf(stderr, "sqk 1x = %24.16E, m %d\n", sqrt(sqk), m); - kxvecs[kcount] = m; - kyvecs[kcount] = 0; - kzvecs[kcount] = 0; - kcoeff[kcount] = preu*exp(-0.5*sqk*etasq)/sqk; - kcount++; - } - sqk = (m*unitk[1]) * (m*unitk[1]); - if (sqk <= gsqmx) { - fprintf(stderr, "sqk 1y = %24.16E, m %d\n", sqrt(sqk), m); - kxvecs[kcount] = 0; - kyvecs[kcount] = m; - kzvecs[kcount] = 0; - kcoeff[kcount] = preu*exp(-0.5*sqk*etasq)/sqk; - kcount++; - } - sqk = (m*unitk[2]) * (m*unitk[2]); - if (sqk <= gsqmx) { - fprintf(stderr, "sqk 1z = %24.16E, m %d\n", sqrt(sqk), m); - kxvecs[kcount] = 0; - kyvecs[kcount] = 0; - kzvecs[kcount] = m; - kcoeff[kcount] = preu*exp(-0.5*sqk*etasq)/sqk; - kcount++; - } - } - - // 1 = (k,l,0), 2 = (k,-l,0) - - for (k = 1; k <= kxmax; k++) { - for (l = 1; l <= kymax; l++) { - sqk = (unitk[0]*k) * (unitk[0]*k) + (unitk[1]*l) * (unitk[1]*l); - if (sqk <= gsqmx) { - fprintf(stderr, "sqk 2 = %24.16E, k %d l %d\n", sqrt(sqk), k, l); - kxvecs[kcount] = k; - kyvecs[kcount] = l; - kzvecs[kcount] = 0; - kcoeff[kcount] = preu*exp(-0.5*sqk*etasq)/sqk; - kcount++; - - fprintf(stderr, "sqk 2 = %24.16E, k %d -l %d\n", sqrt(sqk), k, l); - kxvecs[kcount] = k; - kyvecs[kcount] = -l; - kzvecs[kcount] = 0; - kcoeff[kcount] = preu*exp(-0.5*sqk*etasq)/sqk; - kcount++;; - } - } - } - - // 1 = (0,l,m), 2 = (0,l,-m) - - for (l = 1; l <= kymax; l++) { - for (m = 1; m <= kzmax; m++) { - sqk = (unitk[1]*l) * (unitk[1]*l) + (unitk[2]*m) * (unitk[2]*m); - if (sqk <= gsqmx) { - fprintf(stderr, "sqk 3 = %24.16E, l %d m %d\n", sqrt(sqk), l, m); - kxvecs[kcount] = 0; - kyvecs[kcount] = l; - kzvecs[kcount] = m; - kcoeff[kcount] = preu*exp(-0.5*sqk*etasq)/sqk; - kcount++; - - fprintf(stderr, "sqk 3 = %24.16E, l %d -m %d\n", sqrt(sqk), l, m); - kxvecs[kcount] = 0; - kyvecs[kcount] = l; - kzvecs[kcount] = -m; - kcoeff[kcount] = preu*exp(-0.5*sqk*etasq)/sqk; - kcount++; - } - } - } - - // 1 = (k,0,m), 2 = (k,0,-m) - - for (k = 1; k <= kxmax; k++) { - for (m = 1; m <= kzmax; m++) { - sqk = (unitk[0]*k) * (unitk[0]*k) + (unitk[2]*m) * (unitk[2]*m); - if (sqk <= gsqmx) { - fprintf(stderr, "sqk 4 = %24.16E, k %d m %d\n", sqrt(sqk), k, m); - kxvecs[kcount] = k; - kyvecs[kcount] = 0; - kzvecs[kcount] = m; - kcoeff[kcount] = preu*exp(-0.5*sqk*etasq)/sqk; - kcount++; - - fprintf(stderr, "sqk 4 = %24.16E, k %d -m %d\n", sqrt(sqk), k, m); - kxvecs[kcount] = k; - kyvecs[kcount] = 0; - kzvecs[kcount] = -m; - kcoeff[kcount] = preu*exp(-0.5*sqk*etasq)/sqk; - kcount++; - } - } - } - - // 1 = (k,l,m), 2 = (k,-l,m), 3 = (k,l,-m), 4 = (k,-l,-m) - - for (k = 1; k <= kxmax; k++) { - for (l = 1; l <= kymax; l++) { - for (m = 1; m <= kzmax; m++) { - sqk = (unitk[0]*k) * (unitk[0]*k) + (unitk[1]*l) * (unitk[1]*l) + - (unitk[2]*m) * (unitk[2]*m); - if (sqk <= gsqmx) { - fprintf(stderr, "sqk 5 = %24.16E, k %d l %d m %d\n", sqrt(sqk), k, l, m); - kxvecs[kcount] = k; - kyvecs[kcount] = l; - kzvecs[kcount] = m; - kcoeff[kcount] = preu*exp(-0.5*sqk*etasq)/sqk; - kcount++; - - fprintf(stderr, "sqk 5 = %24.16E, k %d -l %d m %d\n", sqrt(sqk), k, l, m); - kxvecs[kcount] = k; - kyvecs[kcount] = -l; - kzvecs[kcount] = m; - kcoeff[kcount] = preu*exp(-0.5*sqk*etasq)/sqk; - kcount++; - - fprintf(stderr, "sqk 5 = %24.16E, k %d l %d -m %d\n", sqrt(sqk), k, l, m); - kxvecs[kcount] = k; - kyvecs[kcount] = l; - kzvecs[kcount] = -m; - kcoeff[kcount] = preu*exp(-0.5*sqk*etasq)/sqk; - kcount++; - - fprintf(stderr, "sqk 5 = %24.16E, k %d -l %d -m %d\n", sqrt(sqk), k, l, m); - kxvecs[kcount] = k; - kyvecs[kcount] = -l; - kzvecs[kcount] = -m; - kcoeff[kcount] = preu*exp(-0.5*sqk*etasq)/sqk; - kcount++; - } - } - } - } - -} - -// Calculate k-space structure factor -void PairNNP::kspace_sfexp() -{ - int i,k,l,m,n,ic; - double sqk,clpm,slpm; - - double **x = atom->x; - int nlocal = atom->nlocal; - - n = 0; - - // (k,0,0), (0,l,0), (0,0,m) - - for (ic = 0; ic < 3; ic++) { - sqk = unitk[ic]*unitk[ic]; - if (sqk <= gsqmx) { - for (i = 0; i < nlocal; i++) { - cs[0][ic][i] = 1.0; - sn[0][ic][i] = 0.0; - cs[1][ic][i] = cos(unitk[ic]*x[i][ic]*cflength); - sn[1][ic][i] = sin(unitk[ic]*x[i][ic]*cflength); - cs[-1][ic][i] = cs[1][ic][i]; - sn[-1][ic][i] = -sn[1][ic][i]; - sfexp_rl[n][i] = cs[1][ic][i]; - sfexp_im[n][i] = sn[1][ic][i]; - } - n++; - } - } - - for (m = 2; m <= kmax; m++) { - for (ic = 0; ic < 3; ic++) { - sqk = m*unitk[ic] * m*unitk[ic]; - if (sqk <= gsqmx) { - for (i = 0; i < nlocal; i++) { - cs[m][ic][i] = cs[m-1][ic][i]*cs[1][ic][i] - - sn[m-1][ic][i]*sn[1][ic][i]; - sn[m][ic][i] = sn[m-1][ic][i]*cs[1][ic][i] + - cs[m-1][ic][i]*sn[1][ic][i]; - cs[-m][ic][i] = cs[m][ic][i]; - sn[-m][ic][i] = -sn[m][ic][i]; - sfexp_rl[n][i] = cs[m][ic][i]; - sfexp_im[n][i] = sn[m][ic][i]; - } - n++; - } - } - } - - // 1 = (k,l,0), 2 = (k,-l,0) - - for (k = 1; k <= kxmax; k++) { - for (l = 1; l <= kymax; l++) { - sqk = (k*unitk[0] * k*unitk[0]) + (l*unitk[1] * l*unitk[1]); - if (sqk <= gsqmx) { - for (i = 0; i < nlocal; i++) { - sfexp_rl[n][i] = (cs[k][0][i]*cs[l][1][i] - sn[k][0][i]*sn[l][1][i]); - sfexp_im[n][i] = (sn[k][0][i]*cs[l][1][i] + cs[k][0][i]*sn[l][1][i]); - } - n++; - for (i = 0; i < nlocal; i++) { - sfexp_rl[n][i] = (cs[k][0][i]*cs[l][1][i] + sn[k][0][i]*sn[l][1][i]); - sfexp_im[n][i] = (sn[k][0][i]*cs[l][1][i] - cs[k][0][i]*sn[l][1][i]); - } - n++; - } - } - } - - // 1 = (0,l,m), 2 = (0,l,-m) - - for (l = 1; l <= kymax; l++) { - for (m = 1; m <= kzmax; m++) { - sqk = (l*unitk[1] * l*unitk[1]) + (m*unitk[2] * m*unitk[2]); - if (sqk <= gsqmx) { - for (i = 0; i < nlocal; i++) { - sfexp_rl[n][i] = (cs[l][1][i]*cs[m][2][i] - sn[l][1][i]*sn[m][2][i]); - sfexp_im[n][i] = (sn[l][1][i]*cs[m][2][i] + cs[l][1][i]*sn[m][2][i]); - } - n++; - for (i = 0; i < nlocal; i++) { - sfexp_rl[n][i] = (cs[l][1][i]*cs[m][2][i] + sn[l][1][i]*sn[m][2][i]); - sfexp_im[n][i] = (sn[l][1][i]*cs[m][2][i] - cs[l][1][i]*sn[m][2][i]); - } - n++; - } - } - } - - // 1 = (k,0,m), 2 = (k,0,-m) - - for (k = 1; k <= kxmax; k++) { - for (m = 1; m <= kzmax; m++) { - sqk = (k*unitk[0] * k*unitk[0]) + (m*unitk[2] * m*unitk[2]); - if (sqk <= gsqmx) { - for (i = 0; i < nlocal; i++) { - sfexp_rl[n][i] = (cs[k][0][i]*cs[m][2][i] - sn[k][0][i]*sn[m][2][i]); - sfexp_im[n][i] = (sn[k][0][i]*cs[m][2][i] + cs[k][0][i]*sn[m][2][i]); - } - n++; - for (i = 0; i < nlocal; i++) { - sfexp_rl[n][i] = (cs[k][0][i]*cs[m][2][i] + sn[k][0][i]*sn[m][2][i]); - sfexp_im[n][i] = (sn[k][0][i]*cs[m][2][i] - cs[k][0][i]*sn[m][2][i]); - } - n++; - } - } - } - - // 1 = (k,l,m), 2 = (k,-l,m), 3 = (k,l,-m), 4 = (k,-l,-m) - - for (k = 1; k <= kxmax; k++) { - for (l = 1; l <= kymax; l++) { - for (m = 1; m <= kzmax; m++) { - sqk = (k*unitk[0] * k*unitk[0]) + (l*unitk[1] * l*unitk[1]) + - (m*unitk[2] * m*unitk[2]); - if (sqk <= gsqmx) { - for (i = 0; i < nlocal; i++) { - clpm = cs[l][1][i]*cs[m][2][i] - sn[l][1][i]*sn[m][2][i]; - slpm = sn[l][1][i]*cs[m][2][i] + cs[l][1][i]*sn[m][2][i]; - sfexp_rl[n][i] = (cs[k][0][i]*clpm - sn[k][0][i]*slpm); - sfexp_im[n][i] = (sn[k][0][i]*clpm + cs[k][0][i]*slpm); - } - n++; - for (i = 0; i < nlocal; i++) { - clpm = cs[l][1][i]*cs[m][2][i] + sn[l][1][i]*sn[m][2][i]; - slpm = -sn[l][1][i]*cs[m][2][i] + cs[l][1][i]*sn[m][2][i]; - sfexp_rl[n][i] = (cs[k][0][i]*clpm - sn[k][0][i]*slpm); - sfexp_im[n][i] = (sn[k][0][i]*clpm + cs[k][0][i]*slpm); - } - n++; - for (i = 0; i < nlocal; i++) { - clpm = cs[l][1][i]*cs[m][2][i] + sn[l][1][i]*sn[m][2][i]; - slpm = sn[l][1][i]*cs[m][2][i] - cs[l][1][i]*sn[m][2][i]; - sfexp_rl[n][i] = (cs[k][0][i]*clpm - sn[k][0][i]*slpm); - sfexp_im[n][i] = (sn[k][0][i]*clpm + cs[k][0][i]*slpm); - } - n++; - for (i = 0; i < nlocal; i++) { - clpm = cs[l][1][i]*cs[m][2][i] - sn[l][1][i]*sn[m][2][i]; - slpm = -sn[l][1][i]*cs[m][2][i] - cs[l][1][i]*sn[m][2][i]; - sfexp_rl[n][i] = (cs[k][0][i]*clpm - sn[k][0][i]*slpm); - sfexp_im[n][i] = (sn[k][0][i]*clpm + cs[k][0][i]*slpm); - } - n++; - } - } - } - } -} - -// Generate k-space grid -void PairNNP::kspace_pbc(double rcut) -{ - - double proja = fabs(unitk[0]); - double projb = fabs(unitk[1]); - double projc = fabs(unitk[2]); - kxmax = 0; - kymax = 0; - kzmax = 0; - while (kxmax * proja <= rcut) kxmax++; - while (kymax * projb <= rcut) kymax++; - while (kzmax * projc <= rcut) kzmax++; - - return; -} - -//TODO: check, this was the original subroutine in LAMMPS that sets the K-space grid -double PairNNP::kspace_rms(int km, double prd, bigint natoms, double q2) -{ - - /*if (natoms == 0) natoms = 1; // avoid division by zero - double value = 2.0*q2*g_ewald/prd * - sqrt(1.0/(M_PI*km*natoms)) * - exp(-M_PI*M_PI*km*km/(g_ewald*g_ewald*prd*prd)); - - return value; - */ - return 0.0; -} diff --git a/src/interface/LAMMPS/src/USER-NNP/pair_nnp.h b/src/interface/LAMMPS/src/USER-NNP/pair_nnp.h index 792152437f..db2a9708a8 100644 --- a/src/interface/LAMMPS/src/USER-NNP/pair_nnp.h +++ b/src/interface/LAMMPS/src/USER-NNP/pair_nnp.h @@ -17,11 +17,11 @@ PairStyle(nnp,PairNNP) #include "InterfaceLammps.h" #include - namespace LAMMPS_NS { class PairNNP : public Pair { friend class FixNNP; + friend class KSpaceNNP; public: PairNNP(class LAMMPS *); @@ -40,8 +40,9 @@ class PairNNP : public Pair { protected: - class FixNNP *fix_nnp; + class KSpaceNNP *kspacennp; // interface to NNP kspace_style + int me,nprocs; bool periodic; bool showew; bool resetew; @@ -55,19 +56,18 @@ class PairNNP : public Pair { char* directory; char* emap; class NeighList *list; + nnp::InterfaceLammps interface; double *chi,*hardness,*sigmaSqrtPi,**gammaSqrt2; // QEq arrays - double eElec; // electrostatic contribution to total energy (calculated in fix_nnp.cpp - double *dEdQ,*forceLambda,**dChidxyz; - double overallCutoff; // TODO + double *dEdQ,*forceLambda; double grad_tol,min_tol,step; // user-defined minimization parameters int maxit; + int minim_init_style; // initialization style for the minimization algorithm, 0: from zero or 1: from the final step virtual void allocate(); void transferNeighborList(); void isPeriodic(); - double getOverallCutoffRadius(double, int natoms = 0); // TODO void transferCharges(); void handleExtrapolationWarnings(); @@ -87,41 +87,26 @@ class PairNNP : public Pair { static void forceLambda_df_wrap(const gsl_vector*, void*, gsl_vector*); static void forceLambda_fdf_wrap(const gsl_vector*, void*, double*, gsl_vector*); - // Electrostatics - double gsqmx,volume; - double unitk[3]; - double q2,g_ewald; - double ewaldPrecision; // 'accuracy' in LAMMPS - double ewaldEta; // '1/g_ewald' in LAMMPS - double recip_cut,real_cut; double E_elec; + double kcoeff_sum; // used in dEdQ calculation - int *kxvecs,*kyvecs,*kzvecs; - int kxmax_orig,kymax_orig,kzmax_orig,kmax_created; - int kxmax,kymax,kzmax,kmax,kmax3d; - int kcount; int nmax; - double *kcoeff; - double **eg,**vg; // forces and virial - double **ek; // forces ? - double **sfexp_rl,**sfexp_im; - double *sf_real, *sf_im; - double **sfexp_rl_all,*sfexp_im_all; // structure factors after communications ? - double ***cs,***sn; // cosine and sine grid, TODO: should we change this ? + + int *type_all,*type_loc; + double *dEdLambda_loc,*dEdLambda_all; + double *qall_loc,*qall; + double *xx,*xy,*xz; // global positions + double *xx_loc,*xy_loc,*xz_loc; // sparse local positions + double *forceLambda_loc,*forceLambda_all; + + double **erfc_val; + double **kcos,**ksinx,**ksiny,**ksinz; void calculateForceLambda(); void calculateElecDerivatives(double*,double**); void calculateElecForce(double**); - void reinitialize_dChidxyz(); - - void kspace_setup(); - void kspace_coeffs(); - void kspace_sfexp(); - void kspace_pbc(double); - double kspace_rms(int, double, bigint, double); + void calculate_kspace_terms(); - void allocate_kspace(); - void deallocate_kspace(); // Screening double *screening_info; diff --git a/src/interface/makefile b/src/interface/makefile index 9a9bedcdfe..63be782cc6 100644 --- a/src/interface/makefile +++ b/src/interface/makefile @@ -57,7 +57,7 @@ lammps-nnp: sed -i.bak "/^LINKFLAGS =/ s/$$/ $(LAMMPS_DEBUG) $(PROJECT_TEST)/" lammps-nnp/src/MAKE/Makefile.mpi; \ fi @rm lammps-nnp/src/MAKE/Makefile.mpi.bak - cd lammps-nnp/src/ && $(MAKE) yes-user-nnp && $(MAKE) yes-molecule && $(MAKE) mpi + cd lammps-nnp/src/ && $(MAKE) yes-user-nnp && $(MAKE) yes-kspace && $(MAKE) yes-molecule && $(MAKE) mpi cp lammps-nnp/src/lmp_mpi $(PROJECT_BIN)/ clean-lammps-nnp: diff --git a/src/libnnp/Atom.cpp b/src/libnnp/Atom.cpp index 23cd3875bd..8c5bed8a03 100644 --- a/src/libnnp/Atom.cpp +++ b/src/libnnp/Atom.cpp @@ -72,12 +72,14 @@ void Atom::collectDGdxia(size_t indexAtom, size_t indexComponent) } #endif -void Atom::toNormalizedUnits(double convEnergy, double convLength) +void Atom::toNormalizedUnits(double convEnergy, double convLength, double convCharge) { energy *= convEnergy; r *= convLength; f *= convEnergy / convLength; fRef *= convEnergy / convLength; + charge *= convCharge; + chargeRef *= convCharge; if (hasSymmetryFunctionDerivatives) { for (size_t i = 0; i < numSymmetryFunctions; ++i) @@ -89,7 +91,7 @@ void Atom::toNormalizedUnits(double convEnergy, double convLength) #endif } // Take care of extra charge neuron. - if (useChargeNeuron) dEdG.at(numSymmetryFunctions) *= convEnergy; + if (useChargeNeuron) dEdG.at(numSymmetryFunctions) *= convEnergy / convCharge; } if (hasNeighborList) diff --git a/src/libnnp/Atom.h b/src/libnnp/Atom.h index f2adbd52cc..a8714e3c39 100644 --- a/src/libnnp/Atom.h +++ b/src/libnnp/Atom.h @@ -192,7 +192,8 @@ struct Atom * @param[in] convLength Multiplicative length unit conversion factor. */ void toNormalizedUnits(double convEnergy, - double convLength); + double convLength, + double convCharge); /** Switch to physical length and energy units. * * @param[in] convEnergy Multiplicative energy unit conversion factor. diff --git a/src/libnnp/Ewald.cpp b/src/libnnp/Ewald.cpp new file mode 100644 index 0000000000..55ffc6de83 --- /dev/null +++ b/src/libnnp/Ewald.cpp @@ -0,0 +1,171 @@ +// n2p2 - A neural network potential package +// Copyright (C) 2018 Andreas Singraber (University of Vienna) +// +// This program is free software: you can redistribute it and/or modify +// it under the terms of the GNU General Public License as published by +// the Free Software Foundation, either version 3 of the License, or +// (at your option) any later version. +// +// This program is distributed in the hope that it will be useful, +// but WITHOUT ANY WARRANTY; without even the implied warranty of +// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +// GNU General Public License for more details. +// +// You should have received a copy of the GNU General Public License +// along with this program. If not, see . + +#include "Ewald.h" +#include // std::runtime_error +#include // std::cout + +using namespace nnp; +using namespace std; + +// Ratio of computing times for one real space and k space iteration. +constexpr double TrOverTk = 3.676; + +EwaldSetup::EwaldSetup() : truncMethod(EWALDTruncMethod::JACKSON_CATLOW), + precision (1.0E-6 ), + fourPiEps (1.0 ), + maxCharge (1.0 ), + maxQsigma (0.0 ), + volume (0.0 ), + eta (0.0 ), + s (0.0 ), + rCut (0.0 ), + kCut (0.0 ) +{ +} + +void EwaldSetup::readFromArgs(vector const& args, + double const maxQ) +{ + bool argConsistent = false; + if (truncMethod == + EWALDTruncMethod::JACKSON_CATLOW) + argConsistent = (args.size() == 1); + else + argConsistent = (args.size() == 1 || args.size() == 2); + + if (!argConsistent) + throw runtime_error("ERROR: Number of arguments for ewald_prec is " + "not consistent with " + "ewald_truncation_error_method."); + precision = atof(args.at(0).c_str()); + if (truncMethod == EWALDTruncMethod::KOLAFA_PERRAM) + { + if (args.size() == 2) + maxCharge = atof(args.at(1).c_str()); + else + maxCharge = maxQ; + } +} + +void EwaldSetup::toNormalizedUnits(double const convEnergy, + double const convLength, + double const convCharge) +{ + if (truncMethod == EWALDTruncMethod::KOLAFA_PERRAM) + { + // in KOLAFA_PERRAM method precision has unit of a force. + precision *= convEnergy / convLength; + maxCharge *= convCharge; + fourPiEps = pow(convCharge, 2) / (convLength * convEnergy); + // Other variables are already normalized. + } +} + +void EwaldSetup::calculateParameters(double const newVolume, size_t const numAtoms) +{ + calculateEta(newVolume, numAtoms); + calculateRCut(); + calculateKCut(); +} + +double EwaldSetup::calculateEta(double const newVolume, size_t const numAtoms) +{ + if (truncMethod == EWALDTruncMethod::JACKSON_CATLOW) + { + volume = newVolume; + eta = 1.0 / sqrt(2.0 * M_PI); + // Regular Ewald eta. + //if (numAtoms != 0) eta *= pow(volume * volume / numAtoms, 1.0 / 6.0); + // Matrix version eta. + //else eta *= pow(volume, 1.0 / 3.0); + eta *= pow(volume, 1.0 / 3.0); + //TODO: in RuNNer they take eta = max(eta, maxval(sigma)) + } + else + { + if (newVolume == volume) return eta; + else volume = newVolume; + + // Initial approximation + double eta0 = pow(1 / TrOverTk * pow(volume, 2) / pow(2 * M_PI, 3), + 1.0 / 6.0); + + // Selfconsistent calculation of eta + eta = eta0; + double relError = 1.0; + while (relError > 0.01) + { + calculateS(numAtoms); + double newEta = eta0 * pow((1 + 1 / (2 * pow(s, 2))), 1.0 / 6.0); + relError = abs(newEta - eta) / eta; + eta = newEta; + } + + eta = max(eta, maxQsigma); + } + + return eta; +} + +double EwaldSetup::calculateRCut() +{ + if (eta == 0.0) throw runtime_error("ERROR: Width of screening charges " + "can't be 0."); + + if (truncMethod == EWALDTruncMethod::JACKSON_CATLOW) + rCut = sqrt(-2.0 * log(precision)) * eta; + else + rCut = sqrt(2) * eta * s; + return rCut; +} + +double EwaldSetup::calculateKCut() +{ + if (eta == 0.0) throw runtime_error("ERROR: Width of screening charges " + "can't be 0."); + if (truncMethod == EWALDTruncMethod::JACKSON_CATLOW) + kCut = sqrt(-2.0 * log(precision)) / eta; + else + kCut = sqrt(2) * s / eta; + return kCut; +} + +double EwaldSetup::calculateS(size_t const numAtoms) +{ + double y = precision * sqrt(eta / sqrt(2)) * fourPiEps; + y /= 2 * sqrt(numAtoms * 1.0 / volume) * pow(maxCharge, 2); + + double relYError = 1.0; + if (s <= 0.0) + s = 0.5; + double step = s; + while (abs(step) / s > 0.01 || relYError > 0.01) + { + step = 2 * s / (4 * pow(s,2) + 1); + step *= 1 - sqrt(s) * y / exp(-pow(s,2)); + if (s <= -step) + { + s /= 2; + step = 1.0; + } + else + s += step; + relYError = (exp(-pow(s,2)) / sqrt(s) - y) / y; + } + //cout << "intermediate value s: " << s << endl; + return s; +} diff --git a/src/libnnp/Ewald.h b/src/libnnp/Ewald.h new file mode 100644 index 0000000000..b37bd54930 --- /dev/null +++ b/src/libnnp/Ewald.h @@ -0,0 +1,115 @@ +// n2p2 - A neural network potential package +// Copyright (C) 2018 Andreas Singraber (University of Vienna) +// +// This program is free software: you can redistribute it and/or modify +// it under the terms of the GNU General Public License as published by +// the Free Software Foundation, either version 3 of the License, or +// (at your option) any later version. +// +// This program is distributed in the hope that it will be useful, +// but WITHOUT ANY WARRANTY; without even the implied warranty of +// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +// GNU General Public License for more details. +// +// You should have received a copy of the GNU General Public License +// along with this program. If not, see . + +#ifndef EWALD_H +#define EWALD_H + +#include "Vec3D.h" +#include +#include + + +namespace nnp { +enum class EWALDTruncMethod { + /// Method 0: Used by RuNNer (DOI: 10.1080/08927028808080944). + JACKSON_CATLOW, + /// Method 1: Optimized in n2p2 (DOI: 10.1080/08927029208049126). + KOLAFA_PERRAM +}; + +/// Setup data for Ewald summation. +struct EwaldSetup { + /// Method for determining real and k space cutoffs. + EWALDTruncMethod truncMethod; + /// Precision of the Ewald summation (interpretation is dependent on + /// truncMethod). + double precision; + /// Multiplicative constant + /// @f$ \text{fourPiEps} = 4 \pi \varepsilon_0 @f$. + /// Value depends on unit system (e.g. normalization). + double fourPiEps; + /// Maximum expected charge, needed for error estimate in method + /// KOLAFA_PERRAM. + double maxCharge; + + /// Maximum charge width. + double maxQsigma; + /// Cell volume of structure. + double volume; + /// Width of the gaussian screening charges. + double eta; + /// intermediate value that is needed for calculation of kCut and rCut. + double s; + /// Cutoff in real space. + double rCut; + /// Cutoff in reciprocal space. + double kCut; + + /// Default constructor. + EwaldSetup(); + /** Setup parameters from argument vector. + * + * @param[in] args Vector containing arguments of input file. + * @param[in] maxQ maximum of absolute value of charges in training + * set, used as default. + */ + void readFromArgs(std::vector const& args, + double const maxQ); + /** Setter for maximum width of charges. + * + * @param maxWidth Maximum width of gaussian charges. + */ + void setMaxQSigma(double const maxWidth); + /** Convert cutoff parameters to normalized units. + * + * @param convEnergy Conversion factor for energy. + * @param convLength Conversion factor for length. + * @param convCharge Conversion factor for charge. + */ + void toNormalizedUnits(double const convEnergy, + double const convLength, + double const convCharge); + /** Compute eta, rCut and kCut. + * + * @param[in] newVolume Volume of the real space cell. + * @param[in] numAtoms Number of atoms in system. + */ + void calculateParameters(double const newVolume, size_t const numAtoms); + /** Compute the width eta of the gaussian screening charges. + * + * @param[in] newVolume Volume of the real space cell. + * @param[in] numAtoms Number of atoms in system. Optional, if provided + * will use "regular" Ewald optimal eta, otherwise use + * "matrix" version of eta. + * + * @return Eta. + */ + double calculateEta(double const newVolume, size_t const numAtoms); + /// Compute cutoff in real space for Ewald summation. + double calculateRCut(); + /// Compute cutoff in reciprocal space for Ewald summation. + double calculateKCut(); + /// Compute intermediate value s. + double calculateS(size_t const numAtoms); +}; + +inline void EwaldSetup::setMaxQSigma(double const maxWidth) +{ + maxQsigma = maxWidth; +} + +} +#endif //EWALD_H \ No newline at end of file diff --git a/src/libnnp/Kspace.cpp b/src/libnnp/Kspace.cpp index 94ab58e759..c63842b870 100644 --- a/src/libnnp/Kspace.cpp +++ b/src/libnnp/Kspace.cpp @@ -34,17 +34,15 @@ Kvector::Kvector(Vec3D v) : k (v ), { } -KspaceGrid::KspaceGrid() : eta (0.0), - rcut (0.0), +KspaceGrid::KspaceGrid() : kspaceSolver(KSPACESolver::EWALD_SUM_LAMMPS), + eta (0.0), + kCut (0.0), volume(0.0), pre (0.0) { } -double KspaceGrid::setup(Vec3D box[3], - double precision, - bool halfSphere, - size_t numAtoms) +void KspaceGrid::setup(Vec3D box[3], EwaldSetup& ewaldSetup) { volume = fabs(box[0] * (box[1].cross(box[2]))); pre = 2.0 * M_PI / volume; @@ -53,28 +51,13 @@ double KspaceGrid::setup(Vec3D box[3], kbox[1] = pre * box[2].cross(box[0]); kbox[2] = pre * box[0].cross(box[1]); - eta = 1.0 / sqrt(2.0 * M_PI); - // Regular Ewald eta. - if (numAtoms != 0) eta *= pow(volume * volume / numAtoms, 1.0 / 6.0); - // Matrix version eta. - else eta *= pow(volume, 1.0 / 3.0); - //TODO: in RuNNer they take eta = max(eta, maxval(sigma)) - - // Reciprocal cutoff radius. - rcut = sqrt(-2.0 * log(precision)) / eta; - fprintf(stderr, "Recip cut : %24.16E\n", rcut); + eta = ewaldSetup.eta; + kCut = ewaldSetup.kCut; // Compute box copies required in each direction. - calculatePbcCopies(rcut); - fprintf(stderr, "n[0] = %d\n", n[0]); - fprintf(stderr, "n[1] = %d\n", n[1]); - fprintf(stderr, "n[2] = %d\n", n[2]); - - for (int i = 0; i < 3; ++i) - { - fprintf(stderr, "kb[%d] = %24.16E %24.16E %24.16E\n", i, kbox[i][0], kbox[i][1], kbox[i][2]); - } + calculatePbcCopies(kCut); + double halfSphere = 1; // TODO if (halfSphere) { // Compute k-grid (only half sphere because of symmetry). @@ -91,8 +74,9 @@ double KspaceGrid::setup(Vec3D box[3], if (i == 0 && j == 0 && k == 0) continue; Vec3D kv = i * kbox[0] + j * kbox[1] + k * kbox[2]; double knorm2 = kv.norm2(); - if (kv.norm2() < rcut * rcut) + if (kv.norm2() < kCut * kCut) { + //fprintf(stderr, "sqk = %24.16E\n", kv.norm()); kvectors.push_back(kv); kvectors.back().knorm2 = knorm2; // TODO: Necessary? kvectors.back().coeff = exp(-0.5 * eta * eta * knorm2) @@ -114,7 +98,7 @@ double KspaceGrid::setup(Vec3D box[3], if (i == 0 && j == 0 && k == 0) continue; Vec3D kv = i * kbox[0] + j * kbox[1] + k * kbox[2]; double knorm2 = kv.norm2(); - if (kv.norm2() < rcut * rcut) + if (kv.norm2() < kCut * kCut) { kvectors.push_back(kv); kvectors.back().knorm2 = knorm2; // TODO: Necessary? @@ -125,10 +109,6 @@ double KspaceGrid::setup(Vec3D box[3], } } } - - // Return real space cutoff radius. - rcutReal = sqrt(-2.0 * log(precision)) * eta; - return rcutReal; } void KspaceGrid::calculatePbcCopies(double cutoffRadius) @@ -155,6 +135,7 @@ void KspaceGrid::calculatePbcCopies(double cutoffRadius) return; } +/* double nnp::getRcutReal(Vec3D box[3], double precision, size_t numAtoms) { double volume = fabs(box[0] * (box[1].cross(box[2]))); @@ -168,3 +149,4 @@ double nnp::getRcutReal(Vec3D box[3], double precision, size_t numAtoms) double rcutReal = sqrt(-2.0 * log(precision)) * eta; return rcutReal; } + */ diff --git a/src/libnnp/Kspace.h b/src/libnnp/Kspace.h index 30415c0438..b24012eb99 100644 --- a/src/libnnp/Kspace.h +++ b/src/libnnp/Kspace.h @@ -18,11 +18,19 @@ #define KSPACE_H #include "Vec3D.h" +#include "Ewald.h" #include // std::vector namespace nnp { - +enum class KSPACESolver { + /// Solver 0: Ewald summation. + EWALD_SUM, + /// Solver 1: PPPM. + PPPM, + /// Solver 2: Ewald summation in LAMMPS. + EWALD_SUM_LAMMPS +}; class Kvector { public: @@ -42,12 +50,14 @@ class Kvector class KspaceGrid { public: + /// Method for calculating the reciprocal part. + KSPACESolver kspaceSolver; /// Ewald summation eta parameter. double eta; /// Cutoff in reciprocal space. - double rcut; + double kCut; /// Cutoff in real space. - double rcutReal; + double rCut; /// Volume of real box. double volume; /// Ewald sum prefactor @f$\frac{2\pi}{V}@f$. @@ -72,10 +82,7 @@ class KspaceGrid * * @return Real space cutoff radius. */ - double setup(Vec3D box[3], - double precision, - bool halfSphere = true, - std::size_t numAtoms = 0); + void setup(Vec3D box[3], EwaldSetup& ewaldSetup); private: /** Compute box copies in each direction. @@ -96,7 +103,7 @@ class KspaceGrid * * @return Real space cutoff radius. */ - double getRcutReal(Vec3D box[3], double precision, size_t numAtoms = 0); + //double getRcutReal(Vec3D box[3], double precision, size_t numAtoms = 0); } #endif diff --git a/src/libnnp/Mode.cpp b/src/libnnp/Mode.cpp index 487f1f8c97..7dfbf20ee1 100644 --- a/src/libnnp/Mode.cpp +++ b/src/libnnp/Mode.cpp @@ -46,7 +46,9 @@ Mode::Mode() : nnpType (NNPType::HDNNP_2G), meanEnergy (0.0 ), convEnergy (1.0 ), convLength (1.0 ), - ewaldPrecision (0.0 ) + convCharge (1.0 ), + ewaldSetup {}, + kspaceGrid {} { } @@ -206,6 +208,12 @@ void Mode::setupNormalization() log << strpr("Mean energy per atom : %24.16E\n", meanEnergy); log << strpr("Conversion factor energy : %24.16E\n", convEnergy); log << strpr("Conversion factor length : %24.16E\n", convLength); + //if (settings.keywordExists("conv_charge")) + //{ + // convCharge = atof(settings["conv_charge"].c_str()); + // log << strpr("Conversion factor charge : %24.16E\n", + // convCharge); + //} if (settings.keywordExists("atom_energy")) { log << "\n"; @@ -355,6 +363,90 @@ void Mode::setupElectrostatics(bool initialHardness, } log << "\n"; + // Gaussian width of charges. + double maxQsigma = 0.0; + Settings::KeyRange r = settings.getValues("fixed_gausswidth"); + for (Settings::KeyMap::const_iterator it = r.first; + it != r.second; ++it) { + vector args = split(reduce(it->second.first)); + size_t element = elementMap[args.at(0)]; + double qsigma = atof(args.at(1).c_str()); + if (normalize) qsigma *= convLength; + elements.at(element).setQsigma(qsigma); + + maxQsigma = max(qsigma, maxQsigma); + } + log << "Gaussian width of charge distribution per element:\n"; + for (size_t i = 0; i < elementMap.size(); ++i) + { + double qsigma = elements.at(i).getQsigma(); + if (normalize) qsigma /= convLength; + log << strpr("Element %2zu: %16.8E\n", + i, qsigma); + } + log << "\n"; + + // K-Space Solver + if (settings.keywordExists("kspace_solver")) + { + string kspace_solver_string = + settings["kspace_solver"]; + if (kspace_solver_string == "ewald") + kspaceGrid.kspaceSolver = + KSPACESolver::EWALD_SUM; + else if (kspace_solver_string == "pppm") + kspaceGrid.kspaceSolver = + KSPACESolver::PPPM; + else if (kspace_solver_string == "ewald_lammps") + kspaceGrid.kspaceSolver = + KSPACESolver::EWALD_SUM_LAMMPS; + } + else + kspaceGrid.kspaceSolver = + KSPACESolver::EWALD_SUM; + + + // Ewald truncation error method. + if (settings.keywordExists("ewald_truncation_error_method")) + { + string truncation_method_string = + settings["ewald_truncation_error_method"]; + if (truncation_method_string == "0") + ewaldSetup.truncMethod = + EWALDTruncMethod::JACKSON_CATLOW; + else if (truncation_method_string == "1") + ewaldSetup.truncMethod = + EWALDTruncMethod::KOLAFA_PERRAM; + } + else + ewaldSetup.truncMethod = + EWALDTruncMethod::JACKSON_CATLOW; + + // Ewald precision. + if (settings.keywordExists("ewald_prec")) + { + vector args = split(settings["ewald_prec"]); + ewaldSetup.readFromArgs(args, 1 / convCharge); + ewaldSetup.setMaxQSigma(maxQsigma); + if (normalize) + ewaldSetup.toNormalizedUnits(convEnergy, convLength, convCharge); + } + else if (ewaldSetup.truncMethod == + EWALDTruncMethod::KOLAFA_PERRAM) + { + throw runtime_error("ERROR: ewald_truncation_error_method 1 requires " + "ewald_prec."); + } + log << strpr("Ewald truncation error method: %16d\n", + ewaldSetup.truncMethod); + log << strpr("Ewald precision: %16.8E\n", ewaldSetup.precision); + if (ewaldSetup.truncMethod == + EWALDTruncMethod::KOLAFA_PERRAM) + log << strpr("Ewald expected maximum charge: %16.8E\n", + ewaldSetup.maxCharge); + log << "\n"; + + /* // Gaussian width of charges. Settings::KeyRange r = settings.getValues("fixed_gausswidth"); for (Settings::KeyMap::const_iterator it = r.first; @@ -379,7 +471,7 @@ void Mode::setupElectrostatics(bool initialHardness, } else ewaldPrecision = 1.0E-6; log << strpr("Ewald precision: %16.8E\n", ewaldPrecision); - log << "\n"; + log << "\n";*/ // Screening function. if (settings.keywordExists("screen_electrostatics")) @@ -1627,6 +1719,15 @@ void Mode::chargeEquilibration(Structure& structure) VectorXd hardness(numElements); MatrixXd gammaSqrt2(numElements, numElements); VectorXd sigmaSqrtPi(numElements); + // In case of natural units and no normalization + double fourPiEps = 1; + // In case of natural units but with normalization. Other units currently + // not supported. + if (normalize) + fourPiEps = pow(convCharge, 2) / (convLength * convEnergy); + + fourPiEps = 1; + for (size_t i = 0; i < numElements; ++i) { hardness(i) = elements.at(i).getHardness(); @@ -1638,22 +1739,23 @@ void Mode::chargeEquilibration(Structure& structure) gammaSqrt2(i, j) = sqrt(2.0 * (iSigma * iSigma + jSigma * jSigma)); } } - - double const error = s.calculateElectrostaticEnergy(ewaldPrecision, + double const error = s.calculateElectrostaticEnergy(ewaldSetup, hardness, gammaSqrt2, sigmaSqrtPi, - screeningFunction); + screeningFunction, + fourPiEps); log << strpr("Solve relative error: %16.8E\n", error); // TODO: leave these 2 functions here or shift it to e.g. forces? Needs to be // executed after calculateElectrostaticEnergy. - s.calculateDAdrQ(ewaldPrecision, gammaSqrt2); + s.calculateDAdrQ(ewaldSetup, gammaSqrt2, fourPiEps); s.calculateElectrostaticEnergyDerivatives(hardness, gammaSqrt2, sigmaSqrtPi, - screeningFunction); + screeningFunction, + fourPiEps); for (auto const& a : structure.atoms) { @@ -1778,7 +1880,6 @@ void Mode::calculateForces(Structure& structure) const } } } - //std::cout << "Short : " << ai->f[0] << '\t' << ai->f[1] << '\t' << ai->f[2] << '\n'; } if (nnpType == NNPType::HDNNP_4G) { @@ -1836,7 +1937,6 @@ void Mode::calculateForces(Structure& structure) const ai.f -= lambdaTotal(j) * (ai.dAdrQ[j] + dChidr); ai.fElec -= lambdaElec(j) * (ai.dAdrQ[j] + dChidr); } - //std::cout << "Total : " << ai.f[0] << '\t' << ai.f[1] << '\t' << ai.f[2] << '\n'; } } return; @@ -1953,7 +2053,7 @@ double Mode::physicalEnergy(Structure const& structure, bool ref) const void Mode::convertToNormalizedUnits(Structure& structure) const { - structure.toNormalizedUnits(meanEnergy, convEnergy, convLength); + structure.toNormalizedUnits(meanEnergy, convEnergy, convLength, convCharge); return; } diff --git a/src/libnnp/Mode.h b/src/libnnp/Mode.h index 4c8c6e7fd7..c8029e0464 100644 --- a/src/libnnp/Mode.h +++ b/src/libnnp/Mode.h @@ -19,6 +19,8 @@ #include "CutoffFunction.h" #include "Element.h" +#include "Ewald.h" +#include "Kspace.h" #include "ElementMap.h" #include "Log.h" #include "ScreeningFunction.h" @@ -474,12 +476,36 @@ class Mode * @return Length unit conversion factor. */ double getConvLength() const; - /** Getter for Mode::ewaldPrecision. + /** Getter for Mode::ewaldSetup.precision. * * @return Ewald precision in 4G-HDNNPs. * */ double getEwaldPrecision() const; + /** Getter for Mode::ewaldSetup.maxCharge. + * + * @return Ewald max charge if specified in 4G-HDNNPs. + * + */ + double getEwaldMaxCharge() const; + /** Getter for Mode::ewaldSetup.maxQsigma. + * + * @return Ewald max sigma parameter in 4G-HDNNPs. + * + */ + double getEwaldMaxSigma() const; + /** Getter for Mode::ewaldSetup.truncMethod. + * + * @return Ewald truncation method in 4G-HDNNPs. + * + */ + EWALDTruncMethod getEwaldTruncationMethod() const; + /** Getter for Mode::kspaceSolver. + * + * @return K-space solver to be used in 4G-HDNNPs. + * + */ + KSPACESolver kspaceSolver() const; /** Getter for Mode::maxCutoffRadius. * * @return Maximum cutoff radius of all symmetry functions. @@ -494,6 +520,11 @@ class Mode * The number of elements is determined by setupElements(). */ std::size_t getNumElements() const; + /** Getter for Mode::screeningFunction. + * + * @return Copy of screening function instance. + */ + ScreeningFunction getScreeningFunction() const; /** Get number of symmetry functions per element. * * @return Vector with number of symmetry functions for each element. @@ -606,7 +637,9 @@ class Mode double meanEnergy; double convEnergy; double convLength; - double ewaldPrecision; + double convCharge; + EwaldSetup ewaldSetup; + KspaceGrid kspaceGrid; Settings settings; SymFnc::ScalingType scalingType; CutoffFunction::CutoffType cutoffType; @@ -655,7 +688,27 @@ inline double Mode::getMaxCutoffRadius() const inline double Mode::getEwaldPrecision() const { - return ewaldPrecision; + return ewaldSetup.precision; +} + +inline double Mode::getEwaldMaxCharge() const +{ + return ewaldSetup.maxCharge; +} + +inline double Mode::getEwaldMaxSigma() const +{ + return ewaldSetup.maxQsigma; +} + +inline EWALDTruncMethod Mode::getEwaldTruncationMethod() const +{ + return ewaldSetup.truncMethod; +} + +inline KSPACESolver Mode::kspaceSolver() const +{ + return kspaceGrid.kspaceSolver; } inline std::size_t Mode::getNumElements() const @@ -663,6 +716,11 @@ inline std::size_t Mode::getNumElements() const return numElements; } +inline ScreeningFunction Mode::getScreeningFunction() const +{ + return screeningFunction; +} + inline bool Mode::useNormalization() const { return normalize; diff --git a/src/libnnp/Prediction.cpp b/src/libnnp/Prediction.cpp index 908fb29502..aa71e74ff5 100644 --- a/src/libnnp/Prediction.cpp +++ b/src/libnnp/Prediction.cpp @@ -17,6 +17,7 @@ #include "Prediction.h" #include "Stopwatch.h" #include // std::ifstream +#include #include // std::map #include // std::runtime_error #include "utility.h" @@ -56,7 +57,7 @@ void Prediction::readStructureFromFile(string const& fileName) removeEnergyOffset(structure); if (normalize) { - structure.toNormalizedUnits(meanEnergy, convEnergy, convLength); + structure.toNormalizedUnits(meanEnergy, convEnergy, convLength, convCharge); } file.close(); @@ -71,19 +72,18 @@ void Prediction::predict() if (nnpType == NNPType::HDNNP_4G) { maxCutoffRadiusOverall = structure.getMaxCutoffRadiusOverall( - ewaldPrecision, + ewaldSetup, screeningFunction.getOuter(), maxCutoffRadius); - } - //maxCutoffRadiusOverall = 8.01; // fixing cutoff for testing at the moment - // TODO: For the moment sort neighbors only for 4G-HDNNPs (breaks some + } + // TODO: For the moment sort neighbors only for 4G-HDNNPs // CI tests because of small numeric changes). Stopwatch sw; sw.start(); structure.calculateNeighborList(maxCutoffRadiusOverall, - nnpType == NNPType::HDNNP_4G); - sw.stop(); - + nnpType == NNPType::HDNNP_4G); + sw.stop(); + // fixing cutoff for testing at the moment #ifdef NNP_NO_SF_GROUPS calculateSymmetryFunctions(structure, true); #else diff --git a/src/libnnp/Settings.cpp b/src/libnnp/Settings.cpp index f7dd85a021..161d945391 100644 --- a/src/libnnp/Settings.cpp +++ b/src/libnnp/Settings.cpp @@ -61,6 +61,8 @@ map> const createKnownKeywordsMap() m["conv_energy" ] = ""; m["nnp_type" ] = ""; m["fixed_gausswidth" ] = ""; + m["ewald_truncation_error_method" ] = ""; + m["kspace_solver" ] = ""; m["ewald_prec" ] = ""; m["screen_electrostatics" ] = ""; diff --git a/src/libnnp/Structure.cpp b/src/libnnp/Structure.cpp index 1fd977851f..fb270dfa76 100644 --- a/src/libnnp/Structure.cpp +++ b/src/libnnp/Structure.cpp @@ -251,15 +251,16 @@ void Structure::readFromLines(vector const& lines) } double Structure::getMaxCutoffRadiusOverall( - double precision, + EwaldSetup& ewaldSetup, double rcutScreen, double maxCutoffRadius) { double maxCutoffRadiusOverall = max(rcutScreen, maxCutoffRadius); if (isPeriodic) { - double rcutReal = getRcutReal(box, precision); - maxCutoffRadiusOverall = max(maxCutoffRadiusOverall, rcutReal); + ewaldSetup.calculateParameters(volume, numAtoms); + //double rcutReal = getRcutReal(box, precision); + maxCutoffRadiusOverall = max(maxCutoffRadiusOverall, ewaldSetup.rCut); } return maxCutoffRadiusOverall; @@ -504,11 +505,12 @@ void Structure::calculateVolume() } double Structure::calculateElectrostaticEnergy( - double precision, + EwaldSetup& ewaldSetup, VectorXd hardness, MatrixXd gammaSqrt2, VectorXd sigmaSqrtPi, - ScreeningFunction const& fs) + ScreeningFunction const& fs, + double const fourPiEps) { A.resize(numAtoms + 1, numAtoms + 1); A.setZero(); @@ -522,13 +524,14 @@ double Structure::calculateElectrostaticEnergy( "be sorted for Ewald summation!" << endl; + ewaldSetup.calculateParameters(volume, numAtoms); + double const rcutReal = ewaldSetup.rCut; KspaceGrid grid; - double rcutReal = grid.setup(box, precision); - fprintf(stderr, "CAUTION: rcutReal = %f\n", rcutReal); - rcutReal = 8.00; + grid.setup(box, ewaldSetup); fprintf(stderr, "CAUTION: rcutReal = %f\n", rcutReal); double const sqrt2eta = sqrt(2.0) * grid.eta; + for (size_t i = 0; i < numAtoms; ++i) { Atom const& ai = atoms.at(i); @@ -540,7 +543,7 @@ double Structure::calculateElectrostaticEnergy( // space. At the moment both terms are included to match the results // with RuNNer. //A(i, i) = hardness(ei) + 1.0 / sigmaSqrtPi(ei); - A(i, i) += hardness(ei) + 1.0 / sigmaSqrtPi(ei) - 2 / (sqrt2eta * sqrt(M_PI)); + A(i, i) += hardness(ei) + 1.0 / sigmaSqrtPi(ei) - 2 / (sqrt2eta * sqrt(M_PI)) / fourPiEps; hardnessJ(i) = hardness(ei); b(i) = -ai.chi; @@ -555,18 +558,15 @@ double Structure::calculateElectrostaticEnergy( if (rij >= rcutReal) break; size_t const ej = aj.element; A(i, j) += (erfc(rij / sqrt2eta) - - erfc(rij / gammaSqrt2(ei, ej))) / rij; + - erfc(rij / gammaSqrt2(ei, ej))) / (rij * fourPiEps); } - // reciprocal part - //for (size_t j = i + 1; j < numAtoms; ++j) for (size_t j = i; j < numAtoms; ++j) { Atom const& aj = atoms.at(j); - for (auto const& gv : grid.kvectors) - { + for (auto const& gv : grid.kvectors) { // Multiply by 2 because our grid is only a half-sphere - A(i, j) += 2 * gv.coeff * cos(gv.k * (ai.r - aj.r)); + A(i, j) += 2 * gv.coeff * cos(gv.k * (ai.r - aj.r)) / fourPiEps; } A(j, i) = A(i, j); } @@ -586,7 +586,7 @@ double Structure::calculateElectrostaticEnergy( Atom const& ai = atoms.at(i); size_t const ei = ai.element; - A(i, i) = hardness(ei) + 1.0 / sigmaSqrtPi(ei); + A(i, i) = hardness(ei) + 1.0 / sigmaSqrtPi(ei) / fourPiEps; hardnessJ(i) = hardness(ei); b(i) = -ai.chi; for (size_t j = i + 1; j < numAtoms; ++j) @@ -595,7 +595,7 @@ double Structure::calculateElectrostaticEnergy( size_t const ej = aj.element; double const rij = (ai.r - aj.r).norm(); - A(i, j) = erf(rij / gammaSqrt2(ei, ej)) / rij; + A(i, j) = erf(rij / gammaSqrt2(ei, ej)) / (rij * fourPiEps); A(j, i) = A(i, j); } @@ -623,20 +623,19 @@ double Structure::calculateElectrostaticEnergy( double const EQeq = 0.5 * Q.head(numAtoms).transpose() * A.topLeftCorner(numAtoms, numAtoms) * Q.head(numAtoms) - Q.head(numAtoms).dot(b.head(numAtoms)); fprintf(stderr, "EQeq(A) = %24.16E\n", EQeq); - energyElec += calculateScreeningEnergy(gammaSqrt2, sigmaSqrtPi, fs); + energyElec += calculateScreeningEnergy(gammaSqrt2, sigmaSqrtPi, fs, fourPiEps); { MatrixXd D(numAtoms, numAtoms); D.setZero(); VectorXd chi(numAtoms); - chi.setZero(); + ewaldSetup.calculateParameters(volume, numAtoms); + double const rcutReal = ewaldSetup.rCut; KspaceGrid grid; - double rcutReal = grid.setup(box, precision); - fprintf(stderr, "CAUTION: rcutReal = %f\n", rcutReal); - rcutReal = 8.00; - fprintf(stderr, "CAUTION: rcutReal = %f\n", rcutReal); + grid.setup(box, ewaldSetup); + + chi.setZero(); double const sqrt2eta = sqrt(2.0) * grid.eta; - fprintf(stderr, "ETA = %24.16E\n", grid.eta); for (size_t i = 0; i < numAtoms; ++i) { @@ -650,7 +649,7 @@ double Structure::calculateElectrostaticEnergy( // with RuNNer. //A(i, i) = hardness(ei) + 1.0 / sigmaSqrtPi(ei); D(i, i) += hardness(ei) + 1.0 / sigmaSqrtPi(ei) - - 2 / (sqrt2eta * sqrt(M_PI)); + - 2 / (sqrt2eta * sqrt(M_PI)) / fourPiEps; hardnessJ(i) = hardness(ei); chi(i) = ai.chi; @@ -665,18 +664,12 @@ double Structure::calculateElectrostaticEnergy( if (rij >= rcutReal) break; size_t const ej = aj.element; D(i, j) += (erfc(rij / sqrt2eta) - - erfc(rij / gammaSqrt2(ei, ej))) / rij; + - erfc(rij / gammaSqrt2(ei, ej))) / (rij/fourPiEps); } for (size_t k = 0; k< grid.kvectors.size(); ++k) { - fprintf(stderr, "H: kcoeff[%zu] = %24.16E %24.16E\n", k, grid.kvectors.at(k).coeff, sqrt(grid.kvectors.at(k).knorm2)); - } - KspaceGrid gridFull; - gridFull.setup(box, precision, false); - for (size_t k = 0; k< gridFull.kvectors.size(); ++k) - { - fprintf(stderr, "F: kcoeff[%zu] = %24.16E %24.16E\n", k, gridFull.kvectors.at(k).coeff, sqrt(gridFull.kvectors.at(k).knorm2)); + //fprintf(stderr, "H: kcoeff[%zu] = %24.16E %24.16E\n", k, grid.kvectors.at(k).coeff, sqrt(grid.kvectors.at(k).knorm2)); } // reciprocal part //for (size_t j = i + 1; j < numAtoms; ++j) @@ -686,7 +679,7 @@ double Structure::calculateElectrostaticEnergy( for (auto const& gv : grid.kvectors) { // Multiply by 2 because our grid is only a half-sphere - D(i, j) += 2 * gv.coeff * cos(gv.k * (ai.r - aj.r)); + D(i, j) += 2 * gv.coeff * cos(gv.k * (ai.r - aj.r)) / fourPiEps; } D(j, i) = D(i, j); } @@ -701,7 +694,8 @@ double Structure::calculateElectrostaticEnergy( double Structure::calculateScreeningEnergy( Eigen::MatrixXd gammaSqrt2, VectorXd sigmaSqrtPi, - ScreeningFunction const& fs) + ScreeningFunction const& fs, + double const fourPiEps) { double energyScreen = 0; @@ -714,7 +708,7 @@ double Structure::calculateScreeningEnergy( Atom const& ai = atoms.at(i); size_t const ei = ai.element; double const Qi = ai.charge; - energyScreen -= Qi * Qi / (2 * sigmaSqrtPi(ei)); + energyScreen -= Qi * Qi / (2 * sigmaSqrtPi(ei) * fourPiEps) ; for (auto const& aj : ai.neighbors) { size_t const j = aj.index; @@ -725,9 +719,10 @@ double Structure::calculateScreeningEnergy( //TODO: Maybe add charge to neighbor class? double const Qj = atoms.at(j).charge; energyScreen += Qi * Qj * erf(rij / gammaSqrt2(ei, ej)) - * (fs.f(rij) - 1) / rij; + * (fs.f(rij) - 1) / (rij * fourPiEps); } } + cout << "screening energy: " << energyScreen << endl; } else @@ -755,8 +750,9 @@ double Structure::calculateScreeningEnergy( void Structure::calculateDAdrQ( - double precision, - MatrixXd gammaSqrt2) + EwaldSetup& ewaldSetup, + MatrixXd gammaSqrt2, + double const fourPiEps) { // TODO: This initialization loop could probably be avoid, maybe use // default constructor? @@ -773,9 +769,11 @@ void Structure::calculateDAdrQ( // we cache it for reuse? Note that we can't calculate dAdrQ already in // the loops of calculateElectrostaticEnergy because at this point we don't // have the charges. + ewaldSetup.calculateParameters(volume, numAtoms); + double rcutReal = ewaldSetup.rCut; KspaceGrid grid; - double rcutReal = grid.setup(box, precision); - double const sqrt2eta = sqrt(2.0) * grid.eta; + grid.setup(box, ewaldSetup); + double const sqrt2eta = sqrt(2.0) * ewaldSetup.eta; for (size_t i = 0; i < numAtoms; ++i) { @@ -803,6 +801,7 @@ void Structure::calculateDAdrQ( - erfc(rij/gammaSqrt2(ei,ej)))); // Make use of symmetry: dA_{ij}/dr_i = dA_{ji}/dr_i // = -dA_{ji}/dr_j = -dA_{ij}/dr_j + dAijdri /= fourPiEps; ai.dAdrQ[i] += dAijdri * Qj; aj.dAdrQ[j] -= dAijdri * Qi; ai.dAdrQ[j] += dAijdri * Qi; @@ -819,6 +818,7 @@ void Structure::calculateDAdrQ( // Multiply by 2 because our grid is only a half-sphere dAijdri -= 2 * gv.coeff * sin(gv.k * (ai.r - aj.r)) * gv.k; } + dAijdri /= fourPiEps; ai.dAdrQ[i] += dAijdri * Qj; aj.dAdrQ[j] -= dAijdri * Qi; ai.dAdrQ[j] += dAijdri * Qi; @@ -862,7 +862,8 @@ void Structure::calculateElectrostaticEnergyDerivatives( Eigen::VectorXd hardness, Eigen::MatrixXd gammaSqrt2, VectorXd sigmaSqrtPi, - ScreeningFunction const& fs) + ScreeningFunction const& fs, + double const fourPiEps) { double rcutScreen = fs.getOuter(); for (size_t i = 0; i < numAtoms; ++i) @@ -877,14 +878,12 @@ void Structure::calculateElectrostaticEnergyDerivatives( double const Qj = aj.charge; ai.pEelecpr += 0.5 * Qj * ai.dAdrQ[j]; - // Diagonal terms contain self-interaction --> screened if (i != j) ai.dEelecdQ += Qj * A(i,j); else if (isPeriodic) { // TODO: should this part moved below ? - ai.dEelecdQ += Qi * (A(i,i) - hardness(ei) - - 1 / sigmaSqrtPi(ei)); + ai.dEelecdQ += Qi * (A(i,i) - hardness(ei) - 1 / (sigmaSqrtPi(ei) * fourPiEps)); } } @@ -896,6 +895,7 @@ void Structure::calculateElectrostaticEnergyDerivatives( Atom& aj = atoms.at(j); if (j < i) continue; double const rij = ajN.d; + if (rij >= rcutScreen) break; size_t const ej = aj.element; @@ -910,11 +910,14 @@ void Structure::calculateElectrostaticEnergyDerivatives( * exp(- pow(rij / gammaSqrt2(ei,ej),2)) * (fsRij - 1) + erfRij * fs.df(rij) - erfRij * (fsRij - 1) / rij); - + Tij /= fourPiEps; + + double Sij = erfRij * (fsRij - 1) / rij; + Sij /= fourPiEps; + ai.pEelecpr += Tij; aj.pEelecpr -= Tij; - double Sij = erfRij * (fsRij - 1) / rij; ai.dEelecdQ += Qj * Sij; aj.dEelecdQ += Qi * Sij; } @@ -938,11 +941,12 @@ void Structure::calculateElectrostaticEnergyDerivatives( * exp(- pow(rij / gammaSqrt2(ei,ej),2)) * (fsRij - 1) + erfRij * fs.df(rij) - erfRij * (fsRij - 1) / rij); - + Tij /= fourPiEps; ai.pEelecpr += Tij; aj.pEelecpr -= Tij; double Sij = erfRij * (fsRij - 1) / rij; + Sij /= fourPiEps; ai.dEelecdQ += Qj * Sij; aj.dEelecdQ += Qi * Sij; } @@ -979,7 +983,8 @@ void Structure::remap(Atom& atom) void Structure::toNormalizedUnits(double meanEnergy, double convEnergy, - double convLength) + double convLength, + double convCharge) { if (isPeriodic) { @@ -993,11 +998,13 @@ void Structure::toNormalizedUnits(double meanEnergy, energyRef = (energyRef - numAtoms * meanEnergy) * convEnergy; energy = (energy - numAtoms * meanEnergy) * convEnergy; + chargeRef *= convCharge; + charge *= convCharge; volume *= convLength * convLength * convLength; for (vector::iterator it = atoms.begin(); it != atoms.end(); ++it) { - it->toNormalizedUnits(convEnergy, convLength); + it->toNormalizedUnits(convEnergy, convLength, convCharge); } return; diff --git a/src/libnnp/Structure.h b/src/libnnp/Structure.h index c863219688..ce25144847 100644 --- a/src/libnnp/Structure.h +++ b/src/libnnp/Structure.h @@ -18,7 +18,9 @@ #define STRUCTURE_H #include "Atom.h" +#include "Element.h" #include "ElementMap.h" +#include "Ewald.h" #include "ScreeningFunction.h" #include "Vec3D.h" #include @@ -164,7 +166,7 @@ struct Structure * @param[in] maxCutoffRadius maximal cut-off of symmetry functions. */ double getMaxCutoffRadiusOverall( - double precision, + EwaldSetup& ewaldSetup, double rcutScreen, double maxCutoffRadius); /** Calculate neighbor list for all atoms. @@ -255,11 +257,12 @@ struct Structure * @param[in] fs Screening function. */ double calculateElectrostaticEnergy( - double precision, + EwaldSetup& ewaldSetup, Eigen::VectorXd hardness, Eigen::MatrixXd gammaSqrt2, Eigen::VectorXd sigmaSqrtPi, - ScreeningFunction const& fs); + ScreeningFunction const& fs, + double const fourPiEps); /** Calculate screening energy which needs to be added (!) to the * electrostatic energy in order to remove contributions in the short range * domain. @@ -274,7 +277,8 @@ struct Structure double calculateScreeningEnergy( Eigen::MatrixXd gammaSqrt2, Eigen::VectorXd sigmaSqrtPi, - ScreeningFunction const& fs); + ScreeningFunction const& fs, + double const fourPiEps); /** Calculates derivative of A-matrix with respect to the atoms positions and * contract it with Q. * @param[in] precision Ewald precision parameters. @@ -284,8 +288,9 @@ struct Structure * @param[in] fs Screening function. */ void calculateDAdrQ( - double precision, - Eigen::MatrixXd gammaSqrt2); + EwaldSetup& ewaldSetup, + Eigen::MatrixXd gammaSqrt2, + double const fourPiEps); /** Calculates partial derivatives of electrostatic Energy with respect * to atom's coordinates and charges. * @param[in] hardness Vector containing the hardness of all elements. @@ -300,7 +305,8 @@ struct Structure Eigen::VectorXd hardness, Eigen::MatrixXd gammaSqrt2, Eigen::VectorXd sigmaSqrtPi, - ScreeningFunction const& fs); + ScreeningFunction const& fs, + double const fourPiEps); /** Translate atom back into box if outside. * * @param[in,out] atom Atom to be remapped. @@ -314,7 +320,8 @@ struct Structure */ void toNormalizedUnits(double meanEnergy, double convEnergy, - double convLength); + double convLength, + double convCharge); /** Switch to physical units, shift energy and change energy and length unit. * * @param[in] meanEnergy Mean energy per atom (in old units). diff --git a/src/libnnpif/LAMMPS/InterfaceLammps.cpp b/src/libnnpif/LAMMPS/InterfaceLammps.cpp index ca1b89ac4b..3decc47147 100644 --- a/src/libnnpif/LAMMPS/InterfaceLammps.cpp +++ b/src/libnnpif/LAMMPS/InterfaceLammps.cpp @@ -387,11 +387,9 @@ void InterfaceLammps::getQEqParams(double* const& atomChi, double* const& atomJ, for (size_t i = 0; i < structure.atoms.size(); ++i) { Atom const& a = structure.atoms.at(i); size_t const ia = a.index; - //size_t const ea = a.element; atomChi[ia] = a.chi; - //atomJ[ia] = elements.at(ea).getHardness(); - //atomSigma[ia] = elements.at(ea).getQsigma(); } + for (size_t i = 0; i < numElements; ++i) { double const iSigma = elements.at(i).getQsigma(); @@ -417,7 +415,8 @@ void InterfaceLammps::getdEdQ(double* const& dEtotdQ) const } } -void InterfaceLammps::getdChidxyz(int ind, double *const *const &dChidxyz) const +void InterfaceLammps::getdChidxyz(int ind, + double *const &dChidx, double *const &dChidy, double *const &dChidz) const { Atom const &ai = structure.atoms.at(ind); @@ -452,9 +451,9 @@ void InterfaceLammps::getdChidxyz(int ind, double *const *const &dChidxyz) const #endif } } - dChidxyz[j][0] = dChi[0]; - dChidxyz[j][1] = dChi[1]; - dChidxyz[j][2] = dChi[2]; + dChidx[j] = dChi[0]; + dChidy[j] = dChi[1]; + dChidz[j] = dChi[2]; } } @@ -474,11 +473,21 @@ void InterfaceLammps::getScreeningInfo(double* const& screenInfo) const screenInfo[3] = 1.0 / (screenInfo[2] - screenInfo[1]); // scale } +double InterfaceLammps::getEwaldPrec() const +{ + return Mode::getEwaldPrecision(); +} + void InterfaceLammps::setElecDone() { if (isElecDone) isElecDone = false; } +void InterfaceLammps::addElectrostaticEnergy(double eElec) +{ + structure.energyElec = eElec; +} + void InterfaceLammps::getForces(double* const* const& atomF) const { double const cfforce = cflength / cfenergy; double convForce = 1.0; @@ -506,37 +515,109 @@ void InterfaceLammps::getForces(double* const* const& atomF) const { // Temporarily save the neighbor index. Note: this is the index for // the LAMMPS force array. size_t const in = n->index; - //std::cout << "Chi : " << a->chi << '\t' << "nei :" << n->index << '\n'; // Now loop over all symmetry functions and add force contributions // (local + ghost atoms). #ifndef NNP_FULL_SFD_MEMORY vector const &table = tableFull.at(n->element); - for (size_t s = 0; s < n->dGdr.size(); ++s) { + for (size_t s = 0; s < n->dGdr.size(); ++s) + { double const dEdG = a->dEdG[table.at(s)] * cfforce * convForce; #else - for (size_t s = 0; s < a->numSymmetryFunctions; ++s) - { - double const dEdG = a->dEdG[s] * cfforce * convForce; + for (size_t s = 0; s < a->numSymmetryFunctions; ++s) + { + double const dEdG = a->dEdG[s] * cfforce * convForce; #endif - double const *const dGdr = n->dGdr[s].r; - atomF[in][0] -= dEdG * dGdr[0]; - atomF[in][1] -= dEdG * dGdr[1]; - atomF[in][2] -= dEdG * dGdr[2]; - } + double const *const dGdr = n->dGdr[s].r; + atomF[in][0] -= dEdG * dGdr[0]; + atomF[in][1] -= dEdG * dGdr[1]; + atomF[in][2] -= dEdG * dGdr[2]; } + } // Temporarily save the atom index. Note: this is the index for // the LAMMPS force array. size_t const ia = a->index; // Loop over all symmetry functions and add force contributions (local // atoms). - for (size_t s = 0; s < a->numSymmetryFunctions; ++s) { + for (size_t s = 0; s < a->numSymmetryFunctions; ++s) + { double const dEdG = a->dEdG[s] * cfforce * convForce; double const *const dGdr = a->dGdr[s].r; atomF[ia][0] -= dEdG * dGdr[0]; atomF[ia][1] -= dEdG * dGdr[1]; atomF[ia][2] -= dEdG * dGdr[2]; + } + } + + return; +} + +void InterfaceLammps::getForcesChi(double const* const& lambda, + double* const* const& atomF) const { + double const cfforce = cflength / cfenergy; + double convForce = 1.0; + if (normalize) { + convForce = convLength / convEnergy; + } + + // Loop over all local atoms. Neural network and Symmetry function + // derivatives are saved in the dEdG arrays of atoms and dGdr arrays of + // atoms and their neighbors. These are now summed up to the force + // contributions of local and ghost atoms. + Atom const *a = NULL; + + for (size_t i = 0; i < structure.atoms.size(); ++i) { + // Set pointer to atom. + a = &(structure.atoms.at(i)); + + // Temporarily save the atom index. Note: this is the index for + // the LAMMPS force array. + size_t const ia = a->index; + // Also save tag - 1 which is the correct position in lambda array. + size_t const ta = a->tag - 1; + +#ifndef NNP_FULL_SFD_MEMORY + vector > const &tableFull + = elements.at(a->element).getSymmetryFunctionTable(); +#endif + // Loop over all neighbor atoms. Some are local, some are ghost atoms. + for (vector::const_iterator n = a->neighbors.begin(); + n != a->neighbors.end(); ++n) { + // Temporarily save the neighbor index. Note: this is the index for + // the LAMMPS force array. + size_t const in = n->index; + // Also save tag - 1 which is the correct position in lambda array. + size_t const tn = n->tag - 1; + //std::cout << "Chi : " << a->chi << '\t' << "nei :" << n->index << '\n'; + // Now loop over all symmetry functions and add force contributions + // (local + ghost atoms). +#ifndef NNP_FULL_SFD_MEMORY + vector const &table = tableFull.at(n->element); + for (size_t s = 0; s < n->dGdr.size(); ++s) + { + double const dChidG = a->dChidG[table.at(s)] + * cfforce * convForce; +#else + for (size_t s = 0; s < a->numSymmetryFunctions; ++s) + { + double const dChidG = a->dChidG[s] * cfforce * convForce; +#endif + double const *const dGdr = n->dGdr[s].r; + atomF[in][0] -= lambda[ta] * dChidG * dGdr[0]; + atomF[in][1] -= lambda[ta] * dChidG * dGdr[1]; + atomF[in][2] -= lambda[ta] * dChidG * dGdr[2]; } } + // Loop over all symmetry functions and add force contributions (local + // atoms). + for (size_t s = 0; s < a->numSymmetryFunctions; ++s) + { + double const dChidG = a->dChidG[s] * cfforce * convForce; + double const *const dGdr = a->dGdr[s].r; + atomF[ia][0] -= lambda[ta] * dChidG * dGdr[0]; + atomF[ia][1] -= lambda[ta] * dChidG * dGdr[1]; + atomF[ia][2] -= lambda[ta] * dChidG * dGdr[2]; + } + } return; } diff --git a/src/libnnpif/LAMMPS/InterfaceLammps.h b/src/libnnpif/LAMMPS/InterfaceLammps.h index 31044b36d8..d41cf3acf0 100644 --- a/src/libnnpif/LAMMPS/InterfaceLammps.h +++ b/src/libnnpif/LAMMPS/InterfaceLammps.h @@ -22,6 +22,7 @@ #include // std::map #include // std::size_t #include // std::string +#include // std::vector namespace nnp { @@ -106,11 +107,23 @@ class InterfaceLammps : public Mode * @attention These atomic contributions are not physical! */ double getAtomicEnergy(int index) const; + /** Adds electrostatic energy contribution to the total structure energy + * + * @param[in] electrostatic energy (calculated in LAMMPS). + * + */ + void addElectrostaticEnergy(double energy); /** Calculate forces and add to LAMMPS atomic force arrays. * * @param[in,out] atomF LAMMPS force array for local and ghost atoms. */ void getForces(double* const* const& atomF) const; + /** Calculate chi-term for forces and add to LAMMPS atomic force arrays. + * + * @param[in,out] atomF LAMMPS force array for local and ghost atoms. + */ + void getForcesChi(double const* const& lambda, + double* const* const& atomF) const; /** Check if this interface is correctly initialized. * * @return `True` if initialized, `False` otherwise. @@ -121,6 +134,11 @@ class InterfaceLammps : public Mode * @return Largest cutoff of all symmetry functions. */ double getMaxCutoffRadius() const; + /** Get Ewald precision parameter + * + * @return Ewald precision parameter. + */ + double getEwaldPrec() const; /** Calculate buffer size for extrapolation warning communication. * * @return Buffer size. @@ -169,10 +187,12 @@ class InterfaceLammps : public Mode void getScreeningInfo(double* const& rScreen) const; /** Transfer spatial derivatives of atomic electronegativities * - * @param ai - * @param dChidxyz + * @param[in] tag Atom of interest + * @param dChidx + * @param dChidy + * @param dChidz */ - void getdChidxyz(int ai, double* const* const& dChidxyz) const; + void getdChidxyz(int tag, double* const& dChidx, double* const& dChidy, double* const& dChidz) const; /** Set isElecDone true after running the first NN in 4G-HDNNPs */ void setElecDone(); From 93cb2f101151efd101c685fc5eb54f198679e51f Mon Sep 17 00:00:00 2001 From: ekocer Date: Wed, 2 Oct 2024 17:42:26 +0200 Subject: [PATCH 21/33] memory bug fix in kspacennp --- src/interface/LAMMPS/src/USER-NNP/fix_nnp.cpp | 5 ++++- src/interface/LAMMPS/src/USER-NNP/kspace_nnp.cpp | 11 ++++------- 2 files changed, 8 insertions(+), 8 deletions(-) diff --git a/src/interface/LAMMPS/src/USER-NNP/fix_nnp.cpp b/src/interface/LAMMPS/src/USER-NNP/fix_nnp.cpp index 3b18461599..65ee55bb41 100644 --- a/src/interface/LAMMPS/src/USER-NNP/fix_nnp.cpp +++ b/src/interface/LAMMPS/src/USER-NNP/fix_nnp.cpp @@ -291,9 +291,12 @@ void FixNNP::pre_force(int /*vflag*/) { //TODO calculate_erfc_terms(); - + + std::chrono::steady_clock::time_point begin = std::chrono::steady_clock::now(); // Minimize QEq energy and calculate atomic charges calculate_QEqCharges(); + std::chrono::steady_clock::time_point end = std::chrono::steady_clock::now(); + std::cout << "iQEq time (s) = " << std::chrono::duration_cast(end - begin).count() / 1000000.0 << std::endl; } diff --git a/src/interface/LAMMPS/src/USER-NNP/kspace_nnp.cpp b/src/interface/LAMMPS/src/USER-NNP/kspace_nnp.cpp index f56fafd46a..f1c4e280c8 100644 --- a/src/interface/LAMMPS/src/USER-NNP/kspace_nnp.cpp +++ b/src/interface/LAMMPS/src/USER-NNP/kspace_nnp.cpp @@ -60,7 +60,7 @@ enum{FORWARD_IK,FORWARD_AD,FORWARD_IK_PERATOM,FORWARD_AD_PERATOM}; /* ---------------------------------------------------------------------- */ KSpaceNNP::KSpaceNNP(LAMMPS *lmp) : KSpace(lmp), - kxvecs(nullptr), kyvecs(nullptr), kzvecs(nullptr), ug(nullptr), eg(nullptr), vg(nullptr), + kxvecs(nullptr), kyvecs(nullptr), kzvecs(nullptr), kcoeff(nullptr), ug(nullptr), eg(nullptr), vg(nullptr), ek(nullptr), sfexp_rl(nullptr), sfexp_im(nullptr), sf_real(nullptr), sf_im(nullptr), sfexp_rl_all(nullptr),sfexp_im_all(nullptr), cs(nullptr), sn(nullptr), factors(nullptr), @@ -88,6 +88,7 @@ KSpaceNNP::KSpaceNNP(LAMMPS *lmp) : KSpace(lmp), kmax = 0; kxvecs = kyvecs = kzvecs = nullptr; + kcoeff = nullptr; ug = nullptr; eg = vg = nullptr; ek = nullptr; @@ -502,13 +503,10 @@ void KSpaceNNP::setup() kzmax_orig = kzmax; //allocate(); - // if size has grown, reallocate k-dependent and nlocal-dependent arrays if (kmax > kmax_old) { - deallocate(); allocate(); - memory->destroy(ek); memory->destroy3d_offset(cs,-kmax_created); memory->destroy3d_offset(sn,-kmax_created); @@ -1135,7 +1133,7 @@ void KSpaceNNP::allocate() memory->create(sfexp_im,kmax3d,atom->natoms,"ewald:sfexp_im"); memory->create(sf_real,kmax3d,"ewald:sf_rl"); memory->create(sf_im,kmax3d,"ewald:sf_im"); - + //memory->create(eg,kmax3d,3,"ewald:eg"); //memory->create(vg,kmax3d,6,"ewald:vg"); // TODO: might be required for pressure @@ -1184,7 +1182,6 @@ void KSpaceNNP::deallocate() } else if (ewaldflag) { - int nloc = atom->nlocal; //delete [] kxvecs; //delete [] kyvecs; @@ -1206,7 +1203,7 @@ void KSpaceNNP::deallocate() memory->destroy(kcoeff); memory->destroy(sf_real); - memory->destroy(sf_im); + memory->destroy(sf_im); memory->destroy(sfexp_rl); memory->destroy(sfexp_im); From 8c16455c3d49a07088d6412a557661876c6ddaf7 Mon Sep 17 00:00:00 2001 From: Andreas Singraber Date: Wed, 27 Nov 2024 21:05:36 +0100 Subject: [PATCH 22/33] Quickly fixed boost paths in makefile, needs to be reworked --- src/makefile.gnu | 10 ++++++---- test/cpp/makefile | 4 ++-- 2 files changed, 8 insertions(+), 6 deletions(-) diff --git a/src/makefile.gnu b/src/makefile.gnu index 92c0391fb2..5dbfbde6b4 100644 --- a/src/makefile.gnu +++ b/src/makefile.gnu @@ -5,9 +5,11 @@ ############################################################################### # Enter here paths to GSL or EIGEN if they are not in your standard include # path. DO NOT completely remove the entry, leave at least "./". -PROJECT_GSL=./ -PROJECT_EIGEN=/usr/include/eigen3 -#PROJECT_EIGEN=/Users/emirkocer/CLionProjects/WIP-n2p2/eigen +#PROJECT_GSL=./ +PROJECT_GSL=${HOME}/local/src/gsl-2.8/build/include +#PROJECT_EIGEN=/usr/include/eigen3/ +PROJECT_EIGEN=${HOME}/local/src/eigen/ +PROJECT_BOOST=${BOOST_ROOT} ############################################################################### # COMPILERS AND FLAGS @@ -22,7 +24,7 @@ PROJECT_TEST=--coverage -fno-default-inline -fno-inline -fno-inline-small-functi PROJECT_AR=ar PROJECT_ARFLAGS=-rcsv PROJECT_CFLAGS_BLAS= -PROJECT_LDFLAGS_BLAS=-lblas -lgsl -lgslcblas +PROJECT_LDFLAGS_BLAS=-L${OPENBLAS_ROOT}/lib -lopenblas -L/fsc/home/singraber/local/src/gsl-2.8/build/lib -lgsl -lgslcblas ############################################################################### # COMPILE-TIME OPTIONS diff --git a/test/cpp/makefile b/test/cpp/makefile index 64f65e73ac..053abcd0a8 100644 --- a/test/cpp/makefile +++ b/test/cpp/makefile @@ -34,10 +34,10 @@ OPTIONS+=$(PROJECT_OPTIONS) DEBUG=$(PROJECT_DEBUG) $(PROJECT_TEST) # Extra include paths for compiling. -INCLUDES=-I./ -I$(PROJECT_DIR)/src/libnnp -I$(PROJECT_DIR)/src/libnnptrain -I$(PROJECT_EIGEN) +INCLUDES=-I./ -I$(PROJECT_DIR)/src/libnnp -I$(PROJECT_DIR)/src/libnnptrain -I$(PROJECT_EIGEN) -I$(PROJECT_BOOST)/include # Extra flags for linking. -LDFLAGS=$(PROJECT_LIB)/libnnp.a $(PROJECT_LIB)/libnnptrain.a $(PROJECT_LDFLAGS_BLAS) -lboost_system -lboost_unit_test_framework -lboost_filesystem -lpthread +LDFLAGS=$(PROJECT_LIB)/libnnp.a $(PROJECT_LIB)/libnnptrain.a $(PROJECT_LDFLAGS_BLAS) -L$(PROJECT_BOOST)/lib -lboost_system -lboost_unit_test_framework -lboost_filesystem -lpthread ############################################################################### From aa61605e7eba539c77c0f55792c754901ee76033 Mon Sep 17 00:00:00 2001 From: Andreas Singraber Date: Wed, 12 Feb 2025 23:21:59 +0100 Subject: [PATCH 23/33] Renamed 4G-capable nnp pair_style to hdnnp/4g Works together with fix/hdnnp and kspace/hdnnp (no 4g). Will merge code with pair_style hdnnp once 2G works as expected. --- .../LAMMPS/src/ML-HDNNP/fix_hdnnp.cpp | 24 +++-- src/interface/LAMMPS/src/ML-HDNNP/fix_hdnnp.h | 4 +- .../LAMMPS/src/ML-HDNNP/kspace_hdnnp.h | 4 +- .../{pair_nnp.cpp => pair_hdnnp_4g.cpp} | 95 +++++++++++-------- .../ML-HDNNP/{pair_nnp.h => pair_hdnnp_4g.h} | 45 ++++++--- 5 files changed, 103 insertions(+), 69 deletions(-) rename src/interface/LAMMPS/src/ML-HDNNP/{pair_nnp.cpp => pair_hdnnp_4g.cpp} (94%) rename src/interface/LAMMPS/src/ML-HDNNP/{pair_nnp.h => pair_hdnnp_4g.h} (66%) diff --git a/src/interface/LAMMPS/src/ML-HDNNP/fix_hdnnp.cpp b/src/interface/LAMMPS/src/ML-HDNNP/fix_hdnnp.cpp index 31ad8e04cc..67be5d4587 100644 --- a/src/interface/LAMMPS/src/ML-HDNNP/fix_hdnnp.cpp +++ b/src/interface/LAMMPS/src/ML-HDNNP/fix_hdnnp.cpp @@ -12,6 +12,7 @@ ------------------------------------------------------------------------- */ #include "fix_hdnnp.h" +#include "pair_hdnnp_4g.h" #include #include #include @@ -85,7 +86,7 @@ FixHDNNP::FixHDNNP(LAMMPS *lmp, int narg, char **arg) : hdnnp = nullptr; kspacehdnnp = nullptr; - hdnnp = (PairHDNNP *) force->pair_match("^hdnnp",0); + hdnnp = (PairHDNNP4G *) force->pair_match("^hdnnp/4g",0); kspacehdnnp = (KSpaceHDNNP *) force->kspace_match("^hdnnp",0); hdnnp->chi = nullptr; @@ -172,19 +173,22 @@ void FixHDNNP::init() // need a half neighbor list w/ Newton off and ghost neighbors // built whenever re-neighboring occurs - int irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->pair = 0; - neighbor->requests[irequest]->fix = 1; - neighbor->requests[irequest]->newton = 2; - neighbor->requests[irequest]->ghost = 1; + //int irequest = neighbor->request(this,instance_me); + //neighbor->requests[irequest]->pair = 0; + //neighbor->requests[irequest]->fix = 1; + //neighbor->requests[irequest]->newton = 2; + //neighbor->requests[irequest]->ghost = 1; isPeriodic(); + if (periodic) neighbor->add_request(this, NeighConst::REQ_DEFAULT); + else neighbor->add_request(this, NeighConst::REQ_FULL); + // TODO : do we really need a full NL in periodic cases ? - if (periodic) { // periodic : full neighborlist - neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->full = 1; - } + //if (periodic) { // periodic : full neighborlist + // neighbor->requests[irequest]->half = 0; + // neighbor->requests[irequest]->full = 1; + //} allocate_QEq(); } diff --git a/src/interface/LAMMPS/src/ML-HDNNP/fix_hdnnp.h b/src/interface/LAMMPS/src/ML-HDNNP/fix_hdnnp.h index 90839936ea..3bc074e83c 100644 --- a/src/interface/LAMMPS/src/ML-HDNNP/fix_hdnnp.h +++ b/src/interface/LAMMPS/src/ML-HDNNP/fix_hdnnp.h @@ -27,7 +27,7 @@ FixStyle(hdnnp,FixHDNNP) namespace LAMMPS_NS { class FixHDNNP : public Fix { - friend class PairHDNNP; + friend class PairHDNNP4G; public: FixHDNNP(class LAMMPS *, int, char **); ~FixHDNNP(); @@ -44,7 +44,7 @@ namespace LAMMPS_NS { protected: - class PairHDNNP *hdnnp; // interface to HDNNP pair_style + class PairHDNNP4G *hdnnp; // interface to HDNNP pair_style class KSpaceHDNNP *kspacehdnnp; // interface to HDNNP kspace_style class NeighList *list; char *pertype_option; diff --git a/src/interface/LAMMPS/src/ML-HDNNP/kspace_hdnnp.h b/src/interface/LAMMPS/src/ML-HDNNP/kspace_hdnnp.h index d4c65c33cf..1dce9da506 100644 --- a/src/interface/LAMMPS/src/ML-HDNNP/kspace_hdnnp.h +++ b/src/interface/LAMMPS/src/ML-HDNNP/kspace_hdnnp.h @@ -50,7 +50,7 @@ typedef double FFT_SCALAR; namespace LAMMPS_NS { class KSpaceHDNNP : public KSpace { - friend class PairHDNNP; + friend class PairHDNNP4G; friend class FixHDNNP; public: KSpaceHDNNP(class LAMMPS *); @@ -67,7 +67,7 @@ namespace LAMMPS_NS { protected: - class PairHDNNP *hdnnp; // interface to HDNNP pair_style + class PairHDNNP4G *hdnnp; // interface to HDNNP pair_style int ewaldflag,pppmflag; diff --git a/src/interface/LAMMPS/src/ML-HDNNP/pair_nnp.cpp b/src/interface/LAMMPS/src/ML-HDNNP/pair_hdnnp_4g.cpp similarity index 94% rename from src/interface/LAMMPS/src/ML-HDNNP/pair_nnp.cpp rename to src/interface/LAMMPS/src/ML-HDNNP/pair_hdnnp_4g.cpp index 69630590c8..375debeac8 100644 --- a/src/interface/LAMMPS/src/ML-HDNNP/pair_nnp.cpp +++ b/src/interface/LAMMPS/src/ML-HDNNP/pair_hdnnp_4g.cpp @@ -1,8 +1,23 @@ -// Copyright 2018 Andreas Singraber (University of Vienna) -// -// This Source Code Form is subject to the terms of the Mozilla Public -// License, v. 2.0. If a copy of the MPL was not distributed with this -// file, You can obtain one at http://mozilla.org/MPL/2.0/. +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/ Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + This file initially came from n2p2 (https://github.com/CompPhysVienna/n2p2) + Copyright (2018) Andreas Singraber (University of Vienna) + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: Emir Kocer + Andreas Singraber +------------------------------------------------------------------------- */ #include #include @@ -10,7 +25,7 @@ #include #include //exit(0); #include -#include "pair_nnp.h" +#include "pair_hdnnp_4g.h" #include "atom.h" #include "comm.h" #include "force.h" @@ -36,7 +51,7 @@ using namespace std; /* ---------------------------------------------------------------------- */ -PairNNP::PairNNP(LAMMPS *lmp) : Pair(lmp), +PairHDNNP4G::PairHDNNP4G(LAMMPS *lmp) : Pair(lmp), kspacennp (nullptr), periodic (false ), showew (false ), @@ -96,11 +111,11 @@ PairNNP::PairNNP(LAMMPS *lmp) : Pair(lmp), check if allocated, since class can be destructed when incomplete ------------------------------------------------------------------------- */ -PairNNP::~PairNNP() +PairHDNNP4G::~PairHDNNP4G() { } -void PairNNP::compute(int eflag, int vflag) +void PairHDNNP4G::compute(int eflag, int vflag) { if(eflag || vflag) ev_setup(eflag,vflag); else evflag = vflag_fdotr = eflag_global = eflag_atom = 0; @@ -175,10 +190,10 @@ void PairNNP::compute(int eflag, int vflag) MPI_Allreduce(xy_loc,xy,atom->natoms,MPI_DOUBLE,MPI_SUM,world); MPI_Allreduce(xz_loc,xz,atom->natoms,MPI_DOUBLE,MPI_SUM,world); - //TODO: it did not work when they were in the constructor as they are in FixNNP, check + //TODO: it did not work when they were in the constructor as they are in FixHDNNP, check if (periodic){ kspacennp = nullptr; - kspacennp = (KSpaceNNP *) force->kspace_match("^nnp",0); + kspacennp = (KSpaceHDNNP *) force->kspace_match("^nnp",0); } // Calculates and stores k-space terms for speedup @@ -230,7 +245,7 @@ void PairNNP::compute(int eflag, int vflag) global settings ------------------------------------------------------------------------- */ -void PairNNP::settings(int narg, char **arg) +void PairHDNNP4G::settings(int narg, char **arg) { int iarg = 0; @@ -325,7 +340,7 @@ void PairNNP::settings(int narg, char **arg) set coeffs for one or more type pairs ------------------------------------------------------------------------- */ -void PairNNP::coeff(int narg, char **arg) +void PairHDNNP4G::coeff(int narg, char **arg) { if (!allocated) allocate(); @@ -354,7 +369,7 @@ void PairNNP::coeff(int narg, char **arg) init specific to this pair style ------------------------------------------------------------------------- */ -void PairNNP::init_style() +void PairHDNNP4G::init_style() { int irequest = neighbor->request((void *) this); neighbor->requests[irequest]->pair = 1; @@ -400,7 +415,7 @@ void PairNNP::init_style() init neighbor list(TODO: check this) ------------------------------------------------------------------------- */ -void PairNNP::init_list(int /*id*/, NeighList *ptr) +void PairHDNNP4G::init_list(int /*id*/, NeighList *ptr) { list = ptr; } @@ -409,7 +424,7 @@ void PairNNP::init_list(int /*id*/, NeighList *ptr) init for one type pair i,j and corresponding j,i ------------------------------------------------------------------------- */ -double PairNNP::init_one(int i, int j) +double PairHDNNP4G::init_one(int i, int j) { // TODO: Check how this actually works for different cutoffs. return maxCutoffRadius; @@ -419,7 +434,7 @@ double PairNNP::init_one(int i, int j) proc 0 writes to restart file ------------------------------------------------------------------------- */ -void PairNNP::write_restart(FILE *fp) +void PairHDNNP4G::write_restart(FILE *fp) { return; } @@ -428,7 +443,7 @@ void PairNNP::write_restart(FILE *fp) proc 0 reads from restart file, bcasts ------------------------------------------------------------------------- */ -void PairNNP::read_restart(FILE *fp) +void PairHDNNP4G::read_restart(FILE *fp) { return; } @@ -437,7 +452,7 @@ void PairNNP::read_restart(FILE *fp) proc 0 writes to restart file ------------------------------------------------------------------------- */ -void PairNNP::write_restart_settings(FILE *fp) +void PairHDNNP4G::write_restart_settings(FILE *fp) { return; } @@ -446,7 +461,7 @@ void PairNNP::write_restart_settings(FILE *fp) proc 0 reads from restart file, bcasts ------------------------------------------------------------------------- */ -void PairNNP::read_restart_settings(FILE *fp) +void PairHDNNP4G::read_restart_settings(FILE *fp) { return; } @@ -455,7 +470,7 @@ void PairNNP::read_restart_settings(FILE *fp) allocate all arrays ------------------------------------------------------------------------- */ -void PairNNP::allocate() +void PairHDNNP4G::allocate() { allocated = 1; int n = atom->ntypes; @@ -517,7 +532,7 @@ void PairNNP::allocate() } // Transfers neighbor lists to n2p2 -void PairNNP::transferNeighborList() +void PairHDNNP4G::transferNeighborList() { // Transfer neighbor list to NNP. double rc2 = maxCutoffRadius * maxCutoffRadius; @@ -537,7 +552,7 @@ void PairNNP::transferNeighborList() } } -void PairNNP::handleExtrapolationWarnings() +void PairHDNNP4G::handleExtrapolationWarnings() { // Get number of extrapolation warnings for local atoms. // TODO: Is the conversion from std::size_t to long ok? @@ -629,7 +644,7 @@ void PairNNP::handleExtrapolationWarnings() } // Write atomic charges into n2p2 -void PairNNP::transferCharges() +void PairHDNNP4G::transferCharges() { for (int i = 0; i < atom->nlocal; ++i) { interface.addCharge(i,atom->q[i]); @@ -637,7 +652,7 @@ void PairNNP::transferCharges() } // forceLambda function -double PairNNP::forceLambda_f(const gsl_vector *v) +double PairHDNNP4G::forceLambda_f(const gsl_vector *v) { int i,j,jmap; int *type = atom->type; @@ -734,13 +749,13 @@ double PairNNP::forceLambda_f(const gsl_vector *v) } // forceLambda function - wrapper -double PairNNP::forceLambda_f_wrap(const gsl_vector *v, void *params) +double PairHDNNP4G::forceLambda_f_wrap(const gsl_vector *v, void *params) { - return static_cast(params)->forceLambda_f(v); + return static_cast(params)->forceLambda_f(v); } // forceLambda gradient -void PairNNP::forceLambda_df(const gsl_vector *v, gsl_vector *dEdLambda) +void PairHDNNP4G::forceLambda_df(const gsl_vector *v, gsl_vector *dEdLambda) { int i,j,jmap; int nlocal = atom->nlocal; @@ -832,26 +847,26 @@ void PairNNP::forceLambda_df(const gsl_vector *v, gsl_vector *dEdLambda) } // forceLambda gradient - wrapper -void PairNNP::forceLambda_df_wrap(const gsl_vector *v, void *params, gsl_vector *df) +void PairHDNNP4G::forceLambda_df_wrap(const gsl_vector *v, void *params, gsl_vector *df) { - static_cast(params)->forceLambda_df(v, df); + static_cast(params)->forceLambda_df(v, df); } // forceLambda f*df -void PairNNP::forceLambda_fdf(const gsl_vector *v, double *f, gsl_vector *df) +void PairHDNNP4G::forceLambda_fdf(const gsl_vector *v, double *f, gsl_vector *df) { *f = forceLambda_f(v); forceLambda_df(v, df); } // forceLambda f*df - wrapper -void PairNNP::forceLambda_fdf_wrap(const gsl_vector *v, void *params, double *f, gsl_vector *df) +void PairHDNNP4G::forceLambda_fdf_wrap(const gsl_vector *v, void *params, double *f, gsl_vector *df) { - static_cast(params)->forceLambda_fdf(v, f, df); + static_cast(params)->forceLambda_fdf(v, f, df); } // Calculate forcelambda vector $\lambda_i$ that is required for optimized force calculation -void PairNNP::calculateForceLambda() +void PairHDNNP4G::calculateForceLambda() { size_t iter = 0; int i,j; @@ -929,7 +944,7 @@ void PairNNP::calculateForceLambda() gsl_vector_free(x); } -void PairNNP::calculate_kspace_terms() +void PairHDNNP4G::calculate_kspace_terms() { int i,j,k; int nlocal = atom->nlocal; @@ -982,7 +997,7 @@ void PairNNP::calculate_kspace_terms() } // Calculate $dEelec/dQ_i$ and add one part of the $\partial Eelec/\partial Q_i$ contribution to the total force vector -void PairNNP::calculateElecDerivatives(double *dEelecdQ, double **f) +void PairHDNNP4G::calculateElecDerivatives(double *dEelecdQ, double **f) { int i,j,jmap; int nlocal = atom->nlocal; @@ -1109,7 +1124,7 @@ void PairNNP::calculateElecDerivatives(double *dEelecdQ, double **f) // Calculate electrostatic forces and add to atomic force vectors // TODO: clean-up & non-periodic -void PairNNP::calculateElecForce(double **f) +void PairHDNNP4G::calculateElecForce(double **f) { int i,j,k; @@ -1293,7 +1308,7 @@ void PairNNP::calculateElecForce(double **f) // Calculate screening function // TODO : add other function types -double PairNNP::screening_f(double r) +double PairHDNNP4G::screening_f(double r) { double x; @@ -1308,7 +1323,7 @@ double PairNNP::screening_f(double r) // Calculate derivative of the screening function // TODO : add other function types -double PairNNP::screening_df(double r) { +double PairHDNNP4G::screening_df(double r) { double x; @@ -1320,7 +1335,7 @@ double PairNNP::screening_df(double r) { } // Check for periodicity -void PairNNP::isPeriodic() +void PairHDNNP4G::isPeriodic() { if (domain->nonperiodic == 0) periodic = true; else periodic = false; diff --git a/src/interface/LAMMPS/src/ML-HDNNP/pair_nnp.h b/src/interface/LAMMPS/src/ML-HDNNP/pair_hdnnp_4g.h similarity index 66% rename from src/interface/LAMMPS/src/ML-HDNNP/pair_nnp.h rename to src/interface/LAMMPS/src/ML-HDNNP/pair_hdnnp_4g.h index db2a9708a8..6d381b881b 100644 --- a/src/interface/LAMMPS/src/ML-HDNNP/pair_nnp.h +++ b/src/interface/LAMMPS/src/ML-HDNNP/pair_hdnnp_4g.h @@ -1,17 +1,32 @@ -// Copyright 2018 Andreas Singraber (University of Vienna) -// -// This Source Code Form is subject to the terms of the Mozilla Public -// License, v. 2.0. If a copy of the MPL was not distributed with this -// file, You can obtain one at http://mozilla.org/MPL/2.0/. +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/ Sandia National Laboratories + LAMMPS development team: developers@lammps.org -#ifdef PAIR_CLASS + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + This file initially came from n2p2 (https://github.com/CompPhysVienna/n2p2) + Copyright (2018) Andreas Singraber (University of Vienna) -PairStyle(nnp,PairNNP) + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + Contributing authors: Emir Kocer + Andreas Singraber +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS +// clang-format off +PairStyle(hdnnp/4g,PairHDNNP4G) +// clang-format on #else -#ifndef LMP_PAIR_NNP_H -#define LMP_PAIR_NNP_H +#ifndef LMP_PAIR_HDNNP4G_H +#define LMP_PAIR_HDNNP4G_H #include "pair.h" #include "InterfaceLammps.h" @@ -19,13 +34,13 @@ PairStyle(nnp,PairNNP) namespace LAMMPS_NS { -class PairNNP : public Pair { - friend class FixNNP; - friend class KSpaceNNP; +class PairHDNNP4G : public Pair { + friend class FixHDNNP; + friend class KSpaceHDNNP; public: - PairNNP(class LAMMPS *); - virtual ~PairNNP(); + PairHDNNP4G(class LAMMPS *); + virtual ~PairHDNNP4G(); virtual void compute(int, int); virtual void settings(int, char **); virtual void coeff(int, char **); @@ -40,7 +55,7 @@ class PairNNP : public Pair { protected: - class KSpaceNNP *kspacennp; // interface to NNP kspace_style + class KSpaceHDNNP *kspacehdnnp; // interface to HDNNP kspace_style int me,nprocs; bool periodic; From dd38b7feafb0e5c2f76b3566f7e6f0d38184f9f9 Mon Sep 17 00:00:00 2001 From: Andreas Singraber Date: Fri, 14 Feb 2025 00:03:10 +0100 Subject: [PATCH 24/33] Further renaming, split atom type and tag transfer --- .../LAMMPS/src/ML-HDNNP/fix_hdnnp.cpp | 7 +- .../LAMMPS/src/ML-HDNNP/kspace_hdnnp.cpp | 5 +- .../LAMMPS/src/ML-HDNNP/pair_hdnnp_4g.cpp | 104 +++++++++--------- 3 files changed, 62 insertions(+), 54 deletions(-) diff --git a/src/interface/LAMMPS/src/ML-HDNNP/fix_hdnnp.cpp b/src/interface/LAMMPS/src/ML-HDNNP/fix_hdnnp.cpp index 67be5d4587..d15407f396 100644 --- a/src/interface/LAMMPS/src/ML-HDNNP/fix_hdnnp.cpp +++ b/src/interface/LAMMPS/src/ML-HDNNP/fix_hdnnp.cpp @@ -321,8 +321,11 @@ void FixHDNNP::process_first_network() { if(hdnnp->interface.getNnpType() == InterfaceLammps::NNPType::HDNNP_4G) { - // Set number of local atoms and add index and element. - hdnnp->interface.setLocalAtoms(atom->nlocal,atom->tag,atom->type); + // Set number of local atoms and add element. + hdnnp->interface.setLocalAtoms(atom->nlocal,atom->type); + + // Set tags of local atoms. + hdnnp->interface.setLocalTags(atom->tag); // Transfer local neighbor list to HDNNP interface. hdnnp->transferNeighborList(); diff --git a/src/interface/LAMMPS/src/ML-HDNNP/kspace_hdnnp.cpp b/src/interface/LAMMPS/src/ML-HDNNP/kspace_hdnnp.cpp index ae67c49661..89fb61c290 100644 --- a/src/interface/LAMMPS/src/ML-HDNNP/kspace_hdnnp.cpp +++ b/src/interface/LAMMPS/src/ML-HDNNP/kspace_hdnnp.cpp @@ -21,7 +21,7 @@ #include "error.h" #include "fft3d_wrap.h" #include "force.h" -#include "gridcomm.h" +//#include "gridcomm.h" #include "math_const.h" #include "math_special.h" #include "memory.h" @@ -30,6 +30,7 @@ #include "remap_wrap.h" #include "pair_hdnnp.h" #include "fix_hdnnp.h" +#include "pair_hdnnp_4g.h" #include #include @@ -76,7 +77,7 @@ KSpaceHDNNP::KSpaceHDNNP(LAMMPS *lmp) : KSpace(lmp), gc_buf1(nullptr), gc_buf2(nullptr), part2grid(nullptr), boxlo(nullptr) { hdnnp = nullptr; - hdnnp = (PairHDNNP *) force->pair_match("^hdnnp",0); + hdnnp = (PairHDNNP4G *) force->pair_match("^hdnnp/4g",0); ewaldflag = pppmflag = 0; // TODO check diff --git a/src/interface/LAMMPS/src/ML-HDNNP/pair_hdnnp_4g.cpp b/src/interface/LAMMPS/src/ML-HDNNP/pair_hdnnp_4g.cpp index 375debeac8..512f9423d6 100644 --- a/src/interface/LAMMPS/src/ML-HDNNP/pair_hdnnp_4g.cpp +++ b/src/interface/LAMMPS/src/ML-HDNNP/pair_hdnnp_4g.cpp @@ -37,8 +37,8 @@ #include "error.h" #include "update.h" #include "domain.h" //periodicity -#include "fix_nnp.h" -#include "kspace_nnp.h" +#include "fix_hdnnp.h" +#include "kspace_hdnnp.h" #include //time #include @@ -52,7 +52,7 @@ using namespace std; /* ---------------------------------------------------------------------- */ PairHDNNP4G::PairHDNNP4G(LAMMPS *lmp) : Pair(lmp), - kspacennp (nullptr), + kspacehdnnp (nullptr), periodic (false ), showew (false ), resetew (false ), @@ -122,8 +122,11 @@ void PairHDNNP4G::compute(int eflag, int vflag) if (interface.getNnpType() == InterfaceLammps::NNPType::HDNNP_2G) { - // Set number of local atoms and add index and element. - interface.setLocalAtoms(atom->nlocal,atom->tag,atom->type); + // Set number of local atoms and add element. + interface.setLocalAtoms(atom->nlocal,atom->type); + + // Set tags of local atoms. + interface.setLocalTags(atom->tag); // Transfer local neighbor list to NNP interface. transferNeighborList(); @@ -192,8 +195,8 @@ void PairHDNNP4G::compute(int eflag, int vflag) //TODO: it did not work when they were in the constructor as they are in FixHDNNP, check if (periodic){ - kspacennp = nullptr; - kspacennp = (KSpaceHDNNP *) force->kspace_match("^nnp",0); + kspacehdnnp = nullptr; + kspacehdnnp = (KSpaceHDNNP *) force->kspace_match("^hdnnp",0); } // Calculates and stores k-space terms for speedup @@ -371,10 +374,11 @@ void PairHDNNP4G::coeff(int narg, char **arg) void PairHDNNP4G::init_style() { - int irequest = neighbor->request((void *) this); - neighbor->requests[irequest]->pair = 1; - neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->full = 1; + //int irequest = neighbor->request((void *) this); + //neighbor->requests[irequest]->pair = 1; + //neighbor->requests[irequest]->half = 0; + //neighbor->requests[irequest]->full = 1; + neighbor->add_request(this, NeighConst::REQ_FULL); // Return immediately if NNP setup is already completed. if (interface.isInitialized()) return; @@ -667,7 +671,7 @@ double PairHDNNP4G::forceLambda_f(const gsl_vector *v) double eta; - if (periodic) eta = 1 / kspacennp->g_ewald; // LAMMPS truncation + if (periodic) eta = 1 / kspacehdnnp->g_ewald; // LAMMPS truncation E_lambda = 0.0; E_lambda_loc = 0.0; @@ -704,21 +708,21 @@ double PairHDNNP4G::forceLambda_f(const gsl_vector *v) } } // Reciprocal space - for (int k = 0; k < kspacennp->kcount; k++) // over k-space + for (int k = 0; k < kspacehdnnp->kcount; k++) // over k-space { double sf_real_loc = 0.0; double sf_im_loc = 0.0; - kspacennp->sf_real[k] = 0.0; - kspacennp->sf_im[k] = 0.0; + kspacehdnnp->sf_real[k] = 0.0; + kspacehdnnp->sf_im[k] = 0.0; for (i = 0; i < nlocal; i++) //TODO: check { double const lambda_i = gsl_vector_get(v,tag[i]-1); - sf_real_loc += lambda_i * kspacennp->sfexp_rl[k][i]; - sf_im_loc += lambda_i * kspacennp->sfexp_im[k][i]; + sf_real_loc += lambda_i * kspacehdnnp->sfexp_rl[k][i]; + sf_im_loc += lambda_i * kspacehdnnp->sfexp_im[k][i]; } - MPI_Allreduce(&(sf_real_loc),&(kspacennp->sf_real[k]),1,MPI_DOUBLE,MPI_SUM,world); - MPI_Allreduce(&(sf_im_loc),&(kspacennp->sf_im[k]),1,MPI_DOUBLE,MPI_SUM,world); - E_recip += kspacennp->kcoeff[k] * (pow(kspacennp->sf_real[k],2) + pow(kspacennp->sf_im[k],2)); + MPI_Allreduce(&(sf_real_loc),&(kspacehdnnp->sf_real[k]),1,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(&(sf_im_loc),&(kspacehdnnp->sf_im[k]),1,MPI_DOUBLE,MPI_SUM,world); + E_recip += kspacehdnnp->kcoeff[k] * (pow(kspacehdnnp->sf_real[k],2) + pow(kspacehdnnp->sf_im[k],2)); } E_lambda_loc += E_real + E_self; }else @@ -771,7 +775,7 @@ void PairHDNNP4G::forceLambda_df(const gsl_vector *v, gsl_vector *dEdLambda) double eta; - if (periodic) eta = 1 / kspacennp->g_ewald; // LAMMPS truncation + if (periodic) eta = 1 / kspacehdnnp->g_ewald; // LAMMPS truncation grad_sum = 0.0; grad_sum_loc = 0.0; @@ -784,11 +788,11 @@ void PairHDNNP4G::forceLambda_df(const gsl_vector *v, gsl_vector *dEdLambda) // Reciprocal space double ksum = 0.0; - for (int k = 0; k < kspacennp->kcount; k++) // over k-space + for (int k = 0; k < kspacehdnnp->kcount; k++) // over k-space { - ksum += 2.0 * kspacennp->kcoeff[k] * - (kspacennp->sf_real[k] * kspacennp->sfexp_rl[k][i] + - kspacennp->sf_im[k] * kspacennp->sfexp_im[k][i]); + ksum += 2.0 * kspacehdnnp->kcoeff[k] * + (kspacehdnnp->sf_real[k] * kspacehdnnp->sfexp_rl[k][i] + + kspacehdnnp->sf_im[k] * kspacehdnnp->sfexp_im[k][i]); } // Real space @@ -955,9 +959,9 @@ void PairHDNNP4G::calculate_kspace_terms() double kdum_cos,kdum_sinx,kdum_siny,kdum_sinz; // This term is used in dEdQ calculation and can be calculated beforehand - for (k = 0; k < kspacennp->kcount; k++) + for (k = 0; k < kspacehdnnp->kcount; k++) { - kcoeff_sum += 2 * kspacennp->kcoeff[k]; + kcoeff_sum += 2 * kspacehdnnp->kcoeff[k]; } for (i = 0; i < nlocal; i++) @@ -973,20 +977,20 @@ void PairHDNNP4G::calculate_kspace_terms() dy = x[i][1] - xy[j]; dz = x[i][2] - xz[j]; - for (int k = 0; k < kspacennp->kcount; k++) { - double kx = kspacennp->kxvecs[k] * kspacennp->unitk[0]; - double ky = kspacennp->kyvecs[k] * kspacennp->unitk[1]; - double kz = kspacennp->kzvecs[k] * kspacennp->unitk[2]; + for (int k = 0; k < kspacehdnnp->kcount; k++) { + double kx = kspacehdnnp->kxvecs[k] * kspacehdnnp->unitk[0]; + double ky = kspacehdnnp->kyvecs[k] * kspacehdnnp->unitk[1]; + double kz = kspacehdnnp->kzvecs[k] * kspacehdnnp->unitk[2]; double kdr = (dx * kx + dy * ky + dz * kz) * cflength; // Cos term - if (dx != 0.0) kdum_cos += 2.0 * kspacennp->kcoeff[k] * cos(kdr); + if (dx != 0.0) kdum_cos += 2.0 * kspacehdnnp->kcoeff[k] * cos(kdr); // Sin terms double sinkdr = sin(kdr); - kdum_sinx -= 2.0 * kspacennp->kcoeff[k] * sinkdr * kx; - kdum_siny -= 2.0 * kspacennp->kcoeff[k] * sinkdr * ky; - kdum_sinz -= 2.0 * kspacennp->kcoeff[k] * sinkdr * kz; + kdum_sinx -= 2.0 * kspacehdnnp->kcoeff[k] * sinkdr * kx; + kdum_siny -= 2.0 * kspacehdnnp->kcoeff[k] * sinkdr * ky; + kdum_sinz -= 2.0 * kspacehdnnp->kcoeff[k] * sinkdr * kz; } kcos[i][j] = kdum_cos; ksinx[i][j] = kdum_sinx; @@ -1016,7 +1020,7 @@ void PairHDNNP4G::calculateElecDerivatives(double *dEelecdQ, double **f) double eta; - if (periodic) eta = 1 / kspacennp->g_ewald; // LAMMPS truncation (RuNNer truncation has been removed) + if (periodic) eta = 1 / kspacehdnnp->g_ewald; // LAMMPS truncation (RuNNer truncation has been removed) for (i = 0; i < nlocal; i++) { @@ -1033,11 +1037,11 @@ void PairHDNNP4G::calculateElecDerivatives(double *dEelecdQ, double **f) dy = x[i][1] - xy[j]; dz = x[i][2] - xz[j]; // Reciprocal part - for (int k = 0; k < kspacennp->kcount; k++) { - double kdr = (dx * kspacennp->kxvecs[k] * kspacennp->unitk[0] + - dy * kspacennp->kyvecs[k] * kspacennp->unitk[1] + - dz * kspacennp->kzvecs[k] * kspacennp->unitk[2]) * cflength; - if (dx != 0.0) Aij += 2.0 * kspacennp->kcoeff[k] * cos(kdr); + for (int k = 0; k < kspacehdnnp->kcount; k++) { + double kdr = (dx * kspacehdnnp->kxvecs[k] * kspacehdnnp->unitk[0] + + dy * kspacehdnnp->kyvecs[k] * kspacehdnnp->unitk[1] + + dz * kspacehdnnp->kzvecs[k] * kspacehdnnp->unitk[2]) * cflength; + if (dx != 0.0) Aij += 2.0 * kspacehdnnp->kcoeff[k] * cos(kdr); } dEelecdQ[i] += qj * Aij; //dEelecdQ[i] += qj * kcos[i][j]; @@ -1142,7 +1146,7 @@ void PairHDNNP4G::calculateElecForce(double **f) double eta; - if (periodic) eta = 1 / kspacennp->g_ewald; // LAMMPS truncation + if (periodic) eta = 1 / kspacehdnnp->g_ewald; // LAMMPS truncation // lambda_i * dChidr contributions are added into the force vectors in n2p2 interface.getForcesChi(forceLambda_all, atom->f); @@ -1169,7 +1173,7 @@ void PairHDNNP4G::calculateElecForce(double **f) double rij2 = SQR(dx) + SQR(dy) + SQR(dz); rij = sqrt(rij2) * cflength; - if (rij < kspacennp->ewald_real_cutoff) { + if (rij < kspacehdnnp->ewald_real_cutoff) { gams2 = gammaSqrt2[type[i]- 1][type[jmap]-1]; //delr = (2 / sqrt(M_PI) * (-exp(-pow(rij / sqrt2eta, 2)) // / sqrt2eta + exp(-pow(rij / gams2, 2)) / gams2) @@ -1211,14 +1215,14 @@ void PairHDNNP4G::calculateElecForce(double **f) double ksx = 0; double ksy = 0; double ksz = 0; - for (int kk = 0; kk < kspacennp->kcount; kk++) { - double kx = kspacennp->kxvecs[kk] * kspacennp->unitk[0]; - double ky = kspacennp->kyvecs[kk] * kspacennp->unitk[1]; - double kz = kspacennp->kzvecs[kk] * kspacennp->unitk[2]; + for (int kk = 0; kk < kspacehdnnp->kcount; kk++) { + double kx = kspacehdnnp->kxvecs[kk] * kspacehdnnp->unitk[0]; + double ky = kspacehdnnp->kyvecs[kk] * kspacehdnnp->unitk[1]; + double kz = kspacehdnnp->kzvecs[kk] * kspacehdnnp->unitk[2]; double kdr = (dx * kx + dy * ky + dz * kz) * cflength; - ksx -= 2.0 * kspacennp->kcoeff[kk] * sin(kdr) * kx; - ksy -= 2.0 * kspacennp->kcoeff[kk] * sin(kdr) * ky; - ksz -= 2.0 * kspacennp->kcoeff[kk] * sin(kdr) * kz; + ksx -= 2.0 * kspacehdnnp->kcoeff[kk] * sin(kdr) * kx; + ksy -= 2.0 * kspacehdnnp->kcoeff[kk] * sin(kdr) * ky; + ksz -= 2.0 * kspacehdnnp->kcoeff[kk] * sin(kdr) * kz; } dAdrx = ksx; dAdry = ksy; From c60798a9119ac606c91ecc199082a70bcfd78e65 Mon Sep 17 00:00:00 2001 From: Andreas Singraber Date: Fri, 14 Feb 2025 23:32:14 +0100 Subject: [PATCH 25/33] Switched GridComm to Grid3d, LAMMPS compiles now --- .../LAMMPS/src/ML-HDNNP/kspace_hdnnp.cpp | 28 +++++++++---------- .../LAMMPS/src/ML-HDNNP/kspace_hdnnp.h | 3 +- src/libnnp/EwaldSetup.h | 1 + src/libnnp/Mode.h | 25 +++++++++++++++++ 4 files changed, 42 insertions(+), 15 deletions(-) diff --git a/src/interface/LAMMPS/src/ML-HDNNP/kspace_hdnnp.cpp b/src/interface/LAMMPS/src/ML-HDNNP/kspace_hdnnp.cpp index 89fb61c290..fd338facb6 100644 --- a/src/interface/LAMMPS/src/ML-HDNNP/kspace_hdnnp.cpp +++ b/src/interface/LAMMPS/src/ML-HDNNP/kspace_hdnnp.cpp @@ -21,14 +21,13 @@ #include "error.h" #include "fft3d_wrap.h" #include "force.h" -//#include "gridcomm.h" +#include "grid3d.h" #include "math_const.h" #include "math_special.h" #include "memory.h" #include "neighbor.h" #include "pair.h" #include "remap_wrap.h" -#include "pair_hdnnp.h" #include "fix_hdnnp.h" #include "pair_hdnnp_4g.h" @@ -261,7 +260,7 @@ void KSpaceHDNNP::init() //if (peratom_allocate_flag) deallocate_peratom(); //if (group_allocate_flag) deallocate_groups(); - GridComm *gctmp = nullptr; + Grid3d *gctmp = nullptr; int iteration = 0; while (order >= minorder) { @@ -274,12 +273,12 @@ void KSpaceHDNNP::init() set_grid_local(); // overlap not allowed - gctmp = new GridComm(lmp, world, nx_pppm, ny_pppm, nz_pppm, - nxlo_in, nxhi_in, nylo_in, nyhi_in, nzlo_in, nzhi_in, - nxlo_out, nxhi_out, nylo_out, nyhi_out, nzlo_out, nzhi_out); + gctmp = new Grid3d(lmp, world, nx_pppm, ny_pppm, nz_pppm, + nxlo_in, nxhi_in, nylo_in, nyhi_in, nzlo_in, nzhi_in, + nxlo_out, nxhi_out, nylo_out, nyhi_out, nzlo_out, nzhi_out); int tmp1, tmp2; - gctmp->setup(tmp1, tmp2); + gctmp->setup_comm(tmp1, tmp2); if (gctmp->ghost_adjacent()) break; delete gctmp; @@ -852,8 +851,8 @@ double KSpaceHDNNP::compute_pppm_eqeq() // to fully sum contribution in their 3d bricks // remap from 3d decomposition to FFT decomposition - gc->reverse_comm_kspace(this,1,sizeof(FFT_SCALAR),REVERSE_RHO, - gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->reverse_comm(Grid3d::KSPACE,this,REVERSE_RHO,1,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); brick2fft(); // compute potential V(r) on my FFT grid and @@ -871,7 +870,8 @@ double KSpaceHDNNP::compute_pppm_eqeq() // TODO check // differentiation_flag == 0 - gc->forward_comm_kspace(this,3,sizeof(FFT_SCALAR),FORWARD_IK,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_IK,3,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); // sum global energy across procs and add in volume-dependent term @@ -1099,11 +1099,11 @@ void KSpaceHDNNP::allocate() // create ghost grid object for rho and electric field communication // also create 2 bufs for ghost grid cell comm, passed to GridComm methods - gc = new GridComm(lmp,world,nx_pppm,ny_pppm,nz_pppm, - nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in, - nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out); + gc = new Grid3d(lmp,world,nx_pppm,ny_pppm,nz_pppm, + nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in, + nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out); - gc->setup(ngc_buf1,ngc_buf2); + gc->setup_comm(ngc_buf1,ngc_buf2); npergrid = 3; memory->create(gc_buf1,npergrid*ngc_buf1,"pppm:gc_buf1"); diff --git a/src/interface/LAMMPS/src/ML-HDNNP/kspace_hdnnp.h b/src/interface/LAMMPS/src/ML-HDNNP/kspace_hdnnp.h index 1dce9da506..82a56e6e6e 100644 --- a/src/interface/LAMMPS/src/ML-HDNNP/kspace_hdnnp.h +++ b/src/interface/LAMMPS/src/ML-HDNNP/kspace_hdnnp.h @@ -22,6 +22,7 @@ KSpaceStyle(hdnnp,KSpaceHDNNP) #include #include "kspace.h" +#include "grid3d.h" #if defined(FFT_FFTW3) #define LMP_FFT_LIB "FFTW3" @@ -157,7 +158,7 @@ namespace LAMMPS_NS { class FFT3d *fft1,*fft2; class Remap *remap; - class GridComm *gc; + class Grid3d *gc; FFT_SCALAR *gc_buf1,*gc_buf2; int ngc_buf1,ngc_buf2,npergrid; diff --git a/src/libnnp/EwaldSetup.h b/src/libnnp/EwaldSetup.h index 7f6398655f..2687cc1e8d 100644 --- a/src/libnnp/EwaldSetup.h +++ b/src/libnnp/EwaldSetup.h @@ -43,6 +43,7 @@ class EwaldSetup { EWALDTruncMethod getTruncMethod() const {return truncMethod;}; double getMaxCharge() const {return GlobSett.maxCharge;}; double getPrecision() const {return GlobSett.precision;}; + double getMaxQSigma() const {return GlobSett.maxQSigma;}; /** Setter for maximum width of charges. * diff --git a/src/libnnp/Mode.h b/src/libnnp/Mode.h index d3e53756cd..30d2584d29 100644 --- a/src/libnnp/Mode.h +++ b/src/libnnp/Mode.h @@ -737,6 +737,31 @@ inline std::size_t Mode::getNumElements() const return numElements; } +inline double Mode::getEwaldPrecision() const +{ + return ewaldSetup.getPrecision(); +} + +inline double Mode::getEwaldMaxCharge() const +{ + return ewaldSetup.getMaxCharge(); +} + +inline double Mode::getEwaldMaxSigma() const +{ + return ewaldSetup.getMaxQSigma(); +} + +inline EWALDTruncMethod Mode::getEwaldTruncationMethod() const +{ + return ewaldSetup.getTruncMethod(); +} + +inline KSPACESolver Mode::kspaceSolver() const +{ + return kspaceGrid.kspaceSolver; +} + inline bool Mode::useNormalization() const { return normalize; From 7cbd9fac8197aa2077127871844d5819c76c7faa Mon Sep 17 00:00:00 2001 From: Andreas Singraber Date: Fri, 14 Feb 2025 23:44:20 +0100 Subject: [PATCH 26/33] Attempt to fix makefile --- src/makefile.gnu | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/makefile.gnu b/src/makefile.gnu index b1b7aaf27b..677d316c6a 100644 --- a/src/makefile.gnu +++ b/src/makefile.gnu @@ -5,10 +5,10 @@ ############################################################################### # Enter here paths to GSL or EIGEN if they are not in your standard include # path. DO NOT completely remove the entry, leave at least "./". -#PROJECT_GSL=./ -PROJECT_GSL=${HOME}/local/src/gsl-2.8/build/include -#PROJECT_EIGEN=/usr/include/eigen3/ -PROJECT_EIGEN=${HOME}/local/src/eigen/ +PROJECT_GSL=./ +#PROJECT_GSL=${HOME}/local/src/gsl-2.8/build/include +PROJECT_EIGEN=/usr/include/eigen3/ +#PROJECT_EIGEN=${HOME}/local/src/eigen/ PROJECT_BOOST=${BOOST_ROOT} ############################################################################### From c7615ec16b0122dfe959c9743b8e79a765924318 Mon Sep 17 00:00:00 2001 From: Andreas Singraber Date: Fri, 14 Feb 2025 23:56:21 +0100 Subject: [PATCH 27/33] Add OpenBLAS library to Github workflow --- .github/workflows/n2p2-ci.yaml | 2 ++ 1 file changed, 2 insertions(+) diff --git a/.github/workflows/n2p2-ci.yaml b/.github/workflows/n2p2-ci.yaml index 337709a65e..8a4f9c5431 100644 --- a/.github/workflows/n2p2-ci.yaml +++ b/.github/workflows/n2p2-ci.yaml @@ -23,6 +23,8 @@ jobs: sudo apt install openmpi-bin libopenmpi-dev # BLAS sudo apt install libblas3 libblas-dev + # OpenBLAS + sudo apt install libopenblas libopenblas-dev # Eigen library sudo apt install libeigen3-dev # GSL library From c4142bde86be940e4dee6f3b5402e8ae593a996c Mon Sep 17 00:00:00 2001 From: Andreas Singraber Date: Sat, 15 Feb 2025 00:07:06 +0100 Subject: [PATCH 28/33] Fix wrong Ubuntu package name --- .github/workflows/n2p2-ci.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/n2p2-ci.yaml b/.github/workflows/n2p2-ci.yaml index 8a4f9c5431..352aeba12e 100644 --- a/.github/workflows/n2p2-ci.yaml +++ b/.github/workflows/n2p2-ci.yaml @@ -24,7 +24,7 @@ jobs: # BLAS sudo apt install libblas3 libblas-dev # OpenBLAS - sudo apt install libopenblas libopenblas-dev + sudo apt install libopenblas0 libopenblas-dev # Eigen library sudo apt install libeigen3-dev # GSL library From af6f7ec004476cd1e709262f57972e9896eff991 Mon Sep 17 00:00:00 2001 From: Andreas Singraber Date: Sat, 15 Feb 2025 00:21:55 +0100 Subject: [PATCH 29/33] Attempt to fix doxygen build --- src/doc/doxygen/makefile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/doc/doxygen/makefile b/src/doc/doxygen/makefile index 45e68a8b43..f058e13b36 100644 --- a/src/doc/doxygen/makefile +++ b/src/doc/doxygen/makefile @@ -1,6 +1,6 @@ #!/bin/make -f -DOXYGEN_VERSION = "Release_1_9_4" +DOXYGEN_VERSION = "Release_1_13_2" THEME_VERSION = "v2.0.3" doc: doxygen theme.css From a964fbb9b19371b7effd5cb6c56570be78a23f3c Mon Sep 17 00:00:00 2001 From: Andreas Singraber Date: Sat, 15 Feb 2025 12:46:40 +0100 Subject: [PATCH 30/33] Add -lgsl,-lgslcblas after -lnnp,-lnnpif in LAMMPS build --- .github/workflows/n2p2-ci.yaml | 2 +- src/interface/makefile | 2 +- src/libnnpif/makefile | 1 + src/makefile.gnu | 2 +- 4 files changed, 4 insertions(+), 3 deletions(-) diff --git a/.github/workflows/n2p2-ci.yaml b/.github/workflows/n2p2-ci.yaml index 352aeba12e..2aee0b310b 100644 --- a/.github/workflows/n2p2-ci.yaml +++ b/.github/workflows/n2p2-ci.yaml @@ -28,7 +28,7 @@ jobs: # Eigen library sudo apt install libeigen3-dev # GSL library - sudo apt install libgsl-dev + sudo apt install libgsl-dev libgslcblas0 # Tests # Boost Test for C++ testing diff --git a/src/interface/makefile b/src/interface/makefile index 9b07ea8eec..252b4f5ee8 100644 --- a/src/interface/makefile +++ b/src/interface/makefile @@ -51,7 +51,7 @@ lammps-hdnnp: @sed -i.bak "s;^CC .*$$;CC = $(PROJECT_MPICC);" lammps-hdnnp/src/MAKE/Makefile.mpi @sed -i.bak "s;^CCFLAGS .*$$;CCFLAGS = $(PROJECT_CFLAGS) $(PROJECT_CFLAGS_MPI) -I$(PROJECT_EIGEN);" lammps-hdnnp/src/MAKE/Makefile.mpi @sed -i.bak "s;^LINK .*$$;LINK = $(PROJECT_MPICC);" lammps-hdnnp/src/MAKE/Makefile.mpi - @sed -i.bak "s;^LINKFLAGS .*$$;LINKFLAGS = $(PROJECT_CFLAGS) $(PROJECT_CFLAGS_MPI) $(PROJECT_LDFLAGS_BLAS);" lammps-hdnnp/src/MAKE/Makefile.mpi + @sed -i.bak "s;^LINKFLAGS .*$$;LINKFLAGS = $(PROJECT_CFLAGS) $(PROJECT_CFLAGS_MPI);" lammps-hdnnp/src/MAKE/Makefile.mpi if [ "$(MODE)" = "test" ]; then \ sed -i.bak "/^CCFLAGS =/ s;$$; $(LAMMPS_DEBUG) $(PROJECT_TEST);" lammps-hdnnp/src/MAKE/Makefile.mpi; \ sed -i.bak "/^LINKFLAGS =/ s;$$; $(LAMMPS_DEBUG) $(PROJECT_TEST);" lammps-hdnnp/src/MAKE/Makefile.mpi; \ diff --git a/src/libnnpif/makefile b/src/libnnpif/makefile index 00ad1b5077..f01b0a0453 100644 --- a/src/libnnpif/makefile +++ b/src/libnnpif/makefile @@ -110,6 +110,7 @@ lammps-prep: lammps-mf lammps-cmake lammps-mf: cp LAMMPS/Makefile.lammps $(PROJECT_LIB)/Makefile.lammps-extra @sed -i.bak -E "s,(hdnnp_SYSINC =).*,\1 $(LAMMPS_OPTIONS)," $(PROJECT_LIB)/Makefile.lammps-extra + @sed -i.bak -E "s,(hdnnp_SYSLIB =.*),\1 $(PROJECT_LDFLAGS_BLAS)," $(PROJECT_LIB)/Makefile.lammps-extra @rm $(PROJECT_LIB)/Makefile.lammps-extra.bak lammps-cmake: diff --git a/src/makefile.gnu b/src/makefile.gnu index 677d316c6a..ba32ddfe25 100644 --- a/src/makefile.gnu +++ b/src/makefile.gnu @@ -24,7 +24,7 @@ PROJECT_TEST=--coverage -fno-default-inline -fno-inline -fno-inline-small-functi PROJECT_AR=ar PROJECT_ARFLAGS=-rcsv PROJECT_CFLAGS_BLAS= -PROJECT_LDFLAGS_BLAS=-L${OPENBLAS_ROOT}/lib -lopenblas -L/fsc/home/singraber/local/src/gsl-2.8/build/lib -lgsl -lgslcblas +PROJECT_LDFLAGS_BLAS=-lopenblas -lgsl -lgslcblas ############################################################################### # COMPILE-TIME OPTIONS From ff17c6688e09e7e414820a2c82baed1676d8879d Mon Sep 17 00:00:00 2001 From: Andreas Singraber Date: Sun, 16 Feb 2025 23:04:26 +0100 Subject: [PATCH 31/33] Single-core water example now consistent with pre-merge (93cb2f10) --- .../4G-examples/AlAuMgO/lammps-nnp/md.lmp | 6 ++++-- .../4G-examples/water-test/lammps-nnp/md.lmp | 10 ++++++---- examples/interface-LAMMPS/H2O_RPBE-D3/md.lmp | 4 ++-- src/interface/LAMMPS/src/ML-HDNNP/fix_hdnnp.cpp | 7 +++++-- 4 files changed, 17 insertions(+), 10 deletions(-) diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/md.lmp b/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/md.lmp index 6b48ad0b4e..d74eeef4d4 100644 --- a/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/md.lmp +++ b/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/md.lmp @@ -38,13 +38,15 @@ velocity all create 300.0 12345 thermo 1 neighbor 0.0 bin +neigh_modify 10 ############################################################################### # NN ############################################################################### -pair_style nnp dir ${nnpDir} showew yes showewsum 10 resetew no maxew 1000000 cflength 1.0 cfenergy 1.0 emap "1:O,2:Mg,3:Al,4:Au" +pair_style hdnnp/4g dir ${nnpDir} showew yes showewsum 10 resetew no maxew 1000000 cflength 1.0 cfenergy 1.0 emap "1:O,2:Mg,3:Al,4:Au" pair_coeff * * ${nnpCutoff} -fix 1 all nnp 1 1.0e-7 1.0e-1 1.0e-1 100 nnp +kspace_style hdnnp ewald 1.0e-6 +fix 1 all hdnnp 1 1.0e-7 1.0e-1 1.0e-1 100 nnp nnp 1 ############################################################################### # INTEGRATOR diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/md.lmp b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/md.lmp index 1906f18dd6..e20a4aee88 100644 --- a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/md.lmp +++ b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/md.lmp @@ -9,7 +9,7 @@ clear # Configuration files variable cfgFile string "water.data" # Timesteps -variable numSteps equal 0 +variable numSteps equal 10 variable dt equal 0.0005 # NN #variable nnpCutoff equal 4.238709440998 #8.01 @@ -39,14 +39,16 @@ timestep ${dt} thermo 1 neighbor 0.0 bin +neigh_modify delay 10 # Seems this was the default previously (29Oct2020). ############################################################################### # NN ############################################################################### -pair_style nnp dir ${nnpDir} showew yes showewsum 10 resetew no maxew 1000000 cflength ${c1} cfenergy ${c2} emap "1:H,2:O" +pair_style hdnnp/4g dir ${nnpDir} showew no showewsum 10 resetew no maxew 1000000 cflength ${c1} cfenergy ${c2} emap "1:H,2:O" pair_coeff * * ${nnpCutoff} -#fix 1 all nnp 1 1.0e-5 1.0e-4 1.0e-2 100 nnp -fix 1 all nnp 1 1.0e-7 1.0e-1 1.0e-1 100 nnp +kspace_style hdnnp ewald 1.0e-6 +#fix 1 all hdnnp 1 1.0e-5 1.0e-4 1.0e-2 100 nnp +fix 1 all hdnnp 1 1.0e-7 1.0e-1 1.0e-1 100 nnp nnp 1 # No clue whether this is the right flag at the end. ############################################################################### diff --git a/examples/interface-LAMMPS/H2O_RPBE-D3/md.lmp b/examples/interface-LAMMPS/H2O_RPBE-D3/md.lmp index c64960a84c..4548c9c38b 100644 --- a/examples/interface-LAMMPS/H2O_RPBE-D3/md.lmp +++ b/examples/interface-LAMMPS/H2O_RPBE-D3/md.lmp @@ -33,8 +33,8 @@ thermo 1 ############################################################################### # HDNNP ############################################################################### -pair_style hdnnp ${hdnnpCutoff} dir ${hdnnpDir} showew no showewsum 5 resetew no maxew 100 cflength 1.8897261328 cfenergy 0.0367493254 -pair_coeff * * H O +pair_style hdnnp/4g emap "1:H,2:O" dir ${hdnnpDir} showew no showewsum 5 resetew no maxew 100 cflength 1.8897261328 cfenergy 0.0367493254 +pair_coeff * * ${hdnnpCutoff} ############################################################################### # INTEGRATOR diff --git a/src/interface/LAMMPS/src/ML-HDNNP/fix_hdnnp.cpp b/src/interface/LAMMPS/src/ML-HDNNP/fix_hdnnp.cpp index d15407f396..276117a668 100644 --- a/src/interface/LAMMPS/src/ML-HDNNP/fix_hdnnp.cpp +++ b/src/interface/LAMMPS/src/ML-HDNNP/fix_hdnnp.cpp @@ -181,8 +181,11 @@ void FixHDNNP::init() isPeriodic(); - if (periodic) neighbor->add_request(this, NeighConst::REQ_DEFAULT); - else neighbor->add_request(this, NeighConst::REQ_FULL); + //if (periodic) neighbor->add_request(this, NeighConst::REQ_DEFAULT); + //else neighbor->add_request(this, NeighConst::REQ_FULL); + neighbor->add_request(this, NeighConst::REQ_FULL | + NeighConst::REQ_GHOST | + NeighConst::REQ_NEWTON_OFF); // TODO : do we really need a full NL in periodic cases ? //if (periodic) { // periodic : full neighborlist From cb75b9e328fe22b0479472929569803418cb715b Mon Sep 17 00:00:00 2001 From: Andreas Singraber Date: Mon, 17 Mar 2025 10:46:56 +0100 Subject: [PATCH 32/33] Cleaned up examples - Seems to work: AlAuMgO_4G, H2O_4G - Unclear how this should work, needs fixing: carbon_chain(2) --- .../interface-LAMMPS/4G-examples/.DS_Store | Bin 8196 -> 0 bytes .../AlAuMgO/lammps-nnp/check-f-diff.sh | 7 - .../AlAuMgO/nnp-predict/energy.out | 16 - .../AlAuMgO/nnp-predict/nnatoms.out | 126 - .../AlAuMgO/nnp-predict/nnforces.out | 127 - .../AlAuMgO/nnp-predict/nnp-predict.log | 1647 ---- .../AlAuMgO/nnp-predict/output.data | 118 - .../4G-examples/carbon-chain2/.DS_Store | Bin 6148 -> 0 bytes .../carbon-chain2/lammps-nnp/.DS_Store | Bin 6148 -> 0 bytes .../4G-examples/water-test/.DS_Store | Bin 8196 -> 0 bytes .../water-test/lammps-nnp/check-f-diff.sh | 7 - .../water-test/lammps-nnp/nnp-data/log.lammps | 1 - .../lammps-nnp/other-data/BUILD_WATER.f | 395 - .../lammps-nnp/other-data/buil_water | Bin 13888 -> 0 bytes .../lammps-nnp/other-data/build-h2o-xyz | Bin 13808 -> 0 bytes .../lammps-nnp/other-data/build-h2o.f | 391 - .../water-test/lammps-nnp/other-data/data.py | 42 - .../lammps-nnp/other-data/h2o-12.xyz | 28 - .../lammps-nnp/other-data/h2o-192.xyz | 209 - .../lammps-nnp/other-data/h2o-36.xyz | 53 - .../lammps-nnp/other-data/h2o-768.xyz | 785 -- .../lammps-nnp/other-data/input.data-12 | 9 - .../lammps-nnp/other-data/input.data-h2o-192 | 198 - .../lammps-nnp/other-data/input.data-h2o-36 | 42 - .../lammps-nnp/other-data/input.data-h2o-768 | 774 -- .../lammps-nnp/other-data/test_water.xyz | 20 - .../lammps-nnp/other-data/water.data | 785 -- .../lammps-nnp/other-data/water.data-12 | 28 - .../lammps-nnp/other-data/water.data-36np | 52 - .../lammps-nnp/other-data/water.data-36p | 55 - .../lammps-nnp/other-data/water.data-h2o-12 | 25 - .../lammps-nnp/other-data/water.data-h2o-192 | 205 - .../lammps-nnp/other-data/water.data-h2o-36 | 52 - .../lammps-nnp/other-data/water.data-h2o-768 | 785 -- .../lammps-nnp/other-data/water_charge.data | 8657 ----------------- .../other-input-data/input.data-36-angs | 40 - .../lammps-nnp => AlAuMgO_4G}/AlAuMgO.data | 0 .../AlAuMgO.data-n2p2 | 0 .../hdnnp-data}/hardness.008.data | 0 .../hdnnp-data}/hardness.012.data | 0 .../hdnnp-data}/hardness.013.data | 0 .../hdnnp-data}/hardness.079.data | 0 .../hdnnp-data}/input.nn | 0 .../hdnnp-data}/scaling.data | 0 .../hdnnp-data}/weights.008.data | 0 .../hdnnp-data}/weights.012.data | 0 .../hdnnp-data}/weights.013.data | 0 .../hdnnp-data}/weights.079.data | 0 .../hdnnp-data}/weightse.008.data | 0 .../hdnnp-data}/weightse.012.data | 0 .../hdnnp-data}/weightse.013.data | 0 .../hdnnp-data}/weightse.079.data | 0 .../lammps-nnp => AlAuMgO_4G}/input.data | 0 .../lammps-nnp => AlAuMgO_4G}/input.data.q | 0 .../lammps-nnp => AlAuMgO_4G}/md-external.lmp | 0 .../AlAuMgO/lammps-nnp => AlAuMgO_4G}/md.lmp | 12 +- .../nnp-predict/hardness.008.data | 0 .../nnp-predict/hardness.012.data | 0 .../nnp-predict/hardness.013.data | 0 .../nnp-predict/hardness.079.data | 0 .../nnp-predict/input.data | 0 .../nnp-predict/input.data-2 | 0 .../nnp-predict/input.nn | 0 .../nnp-predict/scaling.data | 0 .../nnp-predict/weights.008.data | 0 .../nnp-predict/weights.012.data | 0 .../nnp-predict/weights.013.data | 0 .../nnp-predict/weights.079.data | 0 .../nnp-predict/weightse.008.data | 0 .../nnp-predict/weightse.012.data | 0 .../nnp-predict/weightse.013.data | 0 .../nnp-predict/weightse.079.data | 0 .../correct-input-data/input.data-h2o-192 | 0 .../correct-input-data/input.data-h2o-36 | 0 .../correct-input-data/input.data-h2o-768 | 0 .../correct-input-data/water.data-h2o-192 | 0 .../correct-input-data/water.data-h2o-36 | 0 .../correct-input-data/water.data-h2o-768 | 0 .../hdnnp-data}/hardness.001.data | 0 .../hdnnp-data}/hardness.008.data | 0 .../nnp-data => H2O_4G/hdnnp-data}/input.nn | 0 .../hdnnp-data}/scaling.data | 0 .../hdnnp-data}/weights.001.data | 0 .../hdnnp-data}/weights.008.data | 0 .../hdnnp-data}/weightse.001.data | 0 .../hdnnp-data}/weightse.008.data | 0 .../water-test/lammps-nnp => H2O_4G}/md.lmp | 10 +- .../nnp-predict/hardness.001.data | 0 .../nnp-predict/hardness.008.data | 0 .../nnp-predict/input.data | 0 .../nnp-predict/input.nn | 0 .../other-input-data/input.data-1np | 0 .../other-input-data/input.data-1p | 0 .../other-input-data}/input.data-36-angs | 0 .../other-input-data/input.data-36p | 0 .../other-input-data/input.data-36s | 0 .../other-input-data/input.data-angs-p | 0 .../other-input-data/input.data-h2o-192-neg | 0 .../other-input-data/input.data-h2o-36-neg | 0 .../other-input-data/input.data-h2o-768-neg | 0 .../nnp-predict/scaling.data | 0 .../nnp-predict/weights.001.data | 0 .../nnp-predict/weights.008.data | 0 .../nnp-predict/weightse.001.data | 0 .../nnp-predict/weightse.008.data | 0 .../lammps-nnp => H2O_4G}/water.data | 0 .../lammps-nnp => H2O_4G}/water.data.q | 0 examples/interface-LAMMPS/H2O_RPBE-D3/md.lmp | 5 +- .../carbon-chain/lammps-nnp/carbon-chain.data | 0 .../carbon-chain/lammps-nnp/log.lammps | 0 .../carbon-chain/lammps-nnp/md-external.lmp | 0 .../carbon-chain/lammps-nnp/md.lmp | 0 .../lammps-nnp/nnp-data/hardness.001.data | 0 .../lammps-nnp/nnp-data/hardness.006.data | 0 .../carbon-chain/lammps-nnp/nnp-data/input.nn | 0 .../lammps-nnp/nnp-data/scaling.data | 0 .../lammps-nnp/nnp-data/weights.001.data | 0 .../lammps-nnp/nnp-data/weights.006.data | 0 .../lammps-nnp/nnp-data/weightse.001.data | 0 .../lammps-nnp/nnp-data/weightse.006.data | 0 .../nnp-predict/hardness.001.data | 0 .../nnp-predict/hardness.006.data | 0 .../carbon-chain/nnp-predict/input.data | 0 .../carbon-chain/nnp-predict/input.nn | 0 .../carbon-chain/nnp-predict/scaling.data | 0 .../carbon-chain/nnp-predict/weights.001.data | 0 .../carbon-chain/nnp-predict/weights.006.data | 0 .../nnp-predict/weightse.001.data | 0 .../nnp-predict/weightse.006.data | 0 .../lammps-nnp/carbon-chain.data | 0 .../lammps-nnp/carbon-chain.data-eg | 0 .../lammps-nnp/carbon-chain.data-mod | 0 .../lammps-nnp/carbon-chain.data-n2p2 | 0 .../lammps-nnp/carbon-chain.data-org | 0 .../lammps-nnp/carbon-chain.data-q0 | 0 .../lammps-nnp/carbon-chain.data-sameq | 0 .../lammps-nnp/carbond-chain.data | 0 .../lammps-nnp/hdnnp-data}/debug.out | 0 .../lammps-nnp/hdnnp-data}/energy.out | 0 .../lammps-nnp/hdnnp-data}/external.out | 0 .../lammps-nnp/hdnnp-data}/hardness.001.data | 0 .../lammps-nnp/hdnnp-data}/hardness.006.data | 0 .../lammps-nnp/hdnnp-data}/input.data | 0 .../lammps-nnp/hdnnp-data}/input.data-org | 0 .../lammps-nnp/hdnnp-data}/input.nn | 0 .../lammps-nnp/hdnnp-data}/nnatoms.out | 0 .../lammps-nnp/hdnnp-data}/nnforces.out | 0 .../lammps-nnp/hdnnp-data}/nnp-predict.log | 0 .../lammps-nnp/hdnnp-data}/output.data | 0 .../lammps-nnp/hdnnp-data}/scaling.data | 0 .../lammps-nnp/hdnnp-data}/structure.out | 0 .../lammps-nnp/hdnnp-data}/weights.001.data | 0 .../lammps-nnp/hdnnp-data}/weights.006.data | 0 .../lammps-nnp/hdnnp-data}/weightse.001.data | 0 .../lammps-nnp/hdnnp-data}/weightse.006.data | 0 .../carbon-chain2/lammps-nnp/md-external.lmp | 0 .../carbon-chain2/lammps-nnp/md.lmp | 10 +- .../carbon-chain2/nnp-predict/energy.out | 0 .../nnp-predict/hardness.001.data | 0 .../nnp-predict/hardness.006.data | 0 .../carbon-chain2/nnp-predict/input.data | 0 .../carbon-chain2/nnp-predict/input.nn | 0 .../carbon-chain2/nnp-predict/nnatoms.out | 0 .../carbon-chain2/nnp-predict/nnforces.out | 0 .../carbon-chain2/nnp-predict/nnp-predict.log | 0 .../carbon-chain2/nnp-predict/output.data | 0 .../carbon-chain2/nnp-predict/scaling.data | 0 .../nnp-predict/weights.001.data | 0 .../nnp-predict/weights.006.data | 0 .../nnp-predict/weightse.001.data | 0 .../nnp-predict/weightse.006.data | 0 .../LAMMPS/src/ML-HDNNP/fix_hdnnp.cpp | 5 +- .../LAMMPS/src/ML-HDNNP/pair_hdnnp_4g.cpp | 7 +- src/libnnpif/LAMMPS/InterfaceLammps.cpp | 4 +- 174 files changed, 26 insertions(+), 15706 deletions(-) delete mode 100644 examples/interface-LAMMPS/4G-examples/.DS_Store delete mode 100755 examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/check-f-diff.sh delete mode 100644 examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/energy.out delete mode 100644 examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/nnatoms.out delete mode 100644 examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/nnforces.out delete mode 100644 examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/nnp-predict.log delete mode 100644 examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/output.data delete mode 100644 examples/interface-LAMMPS/4G-examples/carbon-chain2/.DS_Store delete mode 100644 examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/.DS_Store delete mode 100644 examples/interface-LAMMPS/4G-examples/water-test/.DS_Store delete mode 100755 examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/check-f-diff.sh delete mode 100644 examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/nnp-data/log.lammps delete mode 100644 examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/BUILD_WATER.f delete mode 100755 examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/buil_water delete mode 100755 examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/build-h2o-xyz delete mode 100644 examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/build-h2o.f delete mode 100644 examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/data.py delete mode 100644 examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/h2o-12.xyz delete mode 100644 examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/h2o-192.xyz delete mode 100644 examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/h2o-36.xyz delete mode 100644 examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/h2o-768.xyz delete mode 100644 examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/input.data-12 delete mode 100644 examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/input.data-h2o-192 delete mode 100644 examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/input.data-h2o-36 delete mode 100644 examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/input.data-h2o-768 delete mode 100644 examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/test_water.xyz delete mode 100644 examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/water.data delete mode 100644 examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/water.data-12 delete mode 100644 examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/water.data-36np delete mode 100644 examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/water.data-36p delete mode 100644 examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/water.data-h2o-12 delete mode 100644 examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/water.data-h2o-192 delete mode 100644 examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/water.data-h2o-36 delete mode 100644 examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/water.data-h2o-768 delete mode 100644 examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/water_charge.data delete mode 100644 examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/other-input-data/input.data-36-angs rename examples/interface-LAMMPS/{4G-examples/AlAuMgO/lammps-nnp => AlAuMgO_4G}/AlAuMgO.data (100%) rename examples/interface-LAMMPS/{4G-examples/AlAuMgO/lammps-nnp => AlAuMgO_4G}/AlAuMgO.data-n2p2 (100%) rename examples/interface-LAMMPS/{4G-examples/AlAuMgO/lammps-nnp/nnp-data => AlAuMgO_4G/hdnnp-data}/hardness.008.data (100%) rename examples/interface-LAMMPS/{4G-examples/AlAuMgO/lammps-nnp/nnp-data => AlAuMgO_4G/hdnnp-data}/hardness.012.data (100%) rename examples/interface-LAMMPS/{4G-examples/AlAuMgO/lammps-nnp/nnp-data => AlAuMgO_4G/hdnnp-data}/hardness.013.data (100%) rename examples/interface-LAMMPS/{4G-examples/AlAuMgO/lammps-nnp/nnp-data => AlAuMgO_4G/hdnnp-data}/hardness.079.data (100%) rename examples/interface-LAMMPS/{4G-examples/AlAuMgO/lammps-nnp/nnp-data => AlAuMgO_4G/hdnnp-data}/input.nn (100%) rename examples/interface-LAMMPS/{4G-examples/AlAuMgO/lammps-nnp/nnp-data => AlAuMgO_4G/hdnnp-data}/scaling.data (100%) rename examples/interface-LAMMPS/{4G-examples/AlAuMgO/lammps-nnp/nnp-data => AlAuMgO_4G/hdnnp-data}/weights.008.data (100%) rename examples/interface-LAMMPS/{4G-examples/AlAuMgO/lammps-nnp/nnp-data => AlAuMgO_4G/hdnnp-data}/weights.012.data (100%) rename examples/interface-LAMMPS/{4G-examples/AlAuMgO/lammps-nnp/nnp-data => AlAuMgO_4G/hdnnp-data}/weights.013.data (100%) rename examples/interface-LAMMPS/{4G-examples/AlAuMgO/lammps-nnp/nnp-data => AlAuMgO_4G/hdnnp-data}/weights.079.data (100%) rename examples/interface-LAMMPS/{4G-examples/AlAuMgO/lammps-nnp/nnp-data => AlAuMgO_4G/hdnnp-data}/weightse.008.data (100%) rename examples/interface-LAMMPS/{4G-examples/AlAuMgO/lammps-nnp/nnp-data => AlAuMgO_4G/hdnnp-data}/weightse.012.data (100%) rename examples/interface-LAMMPS/{4G-examples/AlAuMgO/lammps-nnp/nnp-data => AlAuMgO_4G/hdnnp-data}/weightse.013.data (100%) rename examples/interface-LAMMPS/{4G-examples/AlAuMgO/lammps-nnp/nnp-data => AlAuMgO_4G/hdnnp-data}/weightse.079.data (100%) rename examples/interface-LAMMPS/{4G-examples/AlAuMgO/lammps-nnp => AlAuMgO_4G}/input.data (100%) rename examples/interface-LAMMPS/{4G-examples/AlAuMgO/lammps-nnp => AlAuMgO_4G}/input.data.q (100%) rename examples/interface-LAMMPS/{4G-examples/AlAuMgO/lammps-nnp => AlAuMgO_4G}/md-external.lmp (100%) rename examples/interface-LAMMPS/{4G-examples/AlAuMgO/lammps-nnp => AlAuMgO_4G}/md.lmp (82%) rename examples/interface-LAMMPS/{4G-examples/AlAuMgO => AlAuMgO_4G}/nnp-predict/hardness.008.data (100%) rename examples/interface-LAMMPS/{4G-examples/AlAuMgO => AlAuMgO_4G}/nnp-predict/hardness.012.data (100%) rename examples/interface-LAMMPS/{4G-examples/AlAuMgO => AlAuMgO_4G}/nnp-predict/hardness.013.data (100%) rename examples/interface-LAMMPS/{4G-examples/AlAuMgO => AlAuMgO_4G}/nnp-predict/hardness.079.data (100%) rename examples/interface-LAMMPS/{4G-examples/AlAuMgO => AlAuMgO_4G}/nnp-predict/input.data (100%) rename examples/interface-LAMMPS/{4G-examples/AlAuMgO => AlAuMgO_4G}/nnp-predict/input.data-2 (100%) rename examples/interface-LAMMPS/{4G-examples/AlAuMgO => AlAuMgO_4G}/nnp-predict/input.nn (100%) rename examples/interface-LAMMPS/{4G-examples/AlAuMgO => AlAuMgO_4G}/nnp-predict/scaling.data (100%) rename examples/interface-LAMMPS/{4G-examples/AlAuMgO => AlAuMgO_4G}/nnp-predict/weights.008.data (100%) rename examples/interface-LAMMPS/{4G-examples/AlAuMgO => AlAuMgO_4G}/nnp-predict/weights.012.data (100%) rename examples/interface-LAMMPS/{4G-examples/AlAuMgO => AlAuMgO_4G}/nnp-predict/weights.013.data (100%) rename examples/interface-LAMMPS/{4G-examples/AlAuMgO => AlAuMgO_4G}/nnp-predict/weights.079.data (100%) rename examples/interface-LAMMPS/{4G-examples/AlAuMgO => AlAuMgO_4G}/nnp-predict/weightse.008.data (100%) rename examples/interface-LAMMPS/{4G-examples/AlAuMgO => AlAuMgO_4G}/nnp-predict/weightse.012.data (100%) rename examples/interface-LAMMPS/{4G-examples/AlAuMgO => AlAuMgO_4G}/nnp-predict/weightse.013.data (100%) rename examples/interface-LAMMPS/{4G-examples/AlAuMgO => AlAuMgO_4G}/nnp-predict/weightse.079.data (100%) rename examples/interface-LAMMPS/{4G-examples/water-test => H2O_4G}/correct-input-data/input.data-h2o-192 (100%) rename examples/interface-LAMMPS/{4G-examples/water-test => H2O_4G}/correct-input-data/input.data-h2o-36 (100%) rename examples/interface-LAMMPS/{4G-examples/water-test => H2O_4G}/correct-input-data/input.data-h2o-768 (100%) rename examples/interface-LAMMPS/{4G-examples/water-test => H2O_4G}/correct-input-data/water.data-h2o-192 (100%) rename examples/interface-LAMMPS/{4G-examples/water-test => H2O_4G}/correct-input-data/water.data-h2o-36 (100%) rename examples/interface-LAMMPS/{4G-examples/water-test => H2O_4G}/correct-input-data/water.data-h2o-768 (100%) rename examples/interface-LAMMPS/{4G-examples/water-test/lammps-nnp/nnp-data => H2O_4G/hdnnp-data}/hardness.001.data (100%) rename examples/interface-LAMMPS/{4G-examples/water-test/lammps-nnp/nnp-data => H2O_4G/hdnnp-data}/hardness.008.data (100%) rename examples/interface-LAMMPS/{4G-examples/water-test/lammps-nnp/nnp-data => H2O_4G/hdnnp-data}/input.nn (100%) rename examples/interface-LAMMPS/{4G-examples/water-test/lammps-nnp/nnp-data => H2O_4G/hdnnp-data}/scaling.data (100%) rename examples/interface-LAMMPS/{4G-examples/water-test/lammps-nnp/nnp-data => H2O_4G/hdnnp-data}/weights.001.data (100%) rename examples/interface-LAMMPS/{4G-examples/water-test/lammps-nnp/nnp-data => H2O_4G/hdnnp-data}/weights.008.data (100%) rename examples/interface-LAMMPS/{4G-examples/water-test/lammps-nnp/nnp-data => H2O_4G/hdnnp-data}/weightse.001.data (100%) rename examples/interface-LAMMPS/{4G-examples/water-test/lammps-nnp/nnp-data => H2O_4G/hdnnp-data}/weightse.008.data (100%) rename examples/interface-LAMMPS/{4G-examples/water-test/lammps-nnp => H2O_4G}/md.lmp (85%) rename examples/interface-LAMMPS/{4G-examples/water-test => H2O_4G}/nnp-predict/hardness.001.data (100%) rename examples/interface-LAMMPS/{4G-examples/water-test => H2O_4G}/nnp-predict/hardness.008.data (100%) rename examples/interface-LAMMPS/{4G-examples/water-test => H2O_4G}/nnp-predict/input.data (100%) rename examples/interface-LAMMPS/{4G-examples/water-test => H2O_4G}/nnp-predict/input.nn (100%) rename examples/interface-LAMMPS/{4G-examples/water-test => H2O_4G}/nnp-predict/other-input-data/input.data-1np (100%) rename examples/interface-LAMMPS/{4G-examples/water-test => H2O_4G}/nnp-predict/other-input-data/input.data-1p (100%) rename examples/interface-LAMMPS/{4G-examples/water-test/lammps-nnp/other-data => H2O_4G/nnp-predict/other-input-data}/input.data-36-angs (100%) rename examples/interface-LAMMPS/{4G-examples/water-test => H2O_4G}/nnp-predict/other-input-data/input.data-36p (100%) rename examples/interface-LAMMPS/{4G-examples/water-test => H2O_4G}/nnp-predict/other-input-data/input.data-36s (100%) rename examples/interface-LAMMPS/{4G-examples/water-test => H2O_4G}/nnp-predict/other-input-data/input.data-angs-p (100%) rename examples/interface-LAMMPS/{4G-examples/water-test => H2O_4G}/nnp-predict/other-input-data/input.data-h2o-192-neg (100%) rename examples/interface-LAMMPS/{4G-examples/water-test => H2O_4G}/nnp-predict/other-input-data/input.data-h2o-36-neg (100%) rename examples/interface-LAMMPS/{4G-examples/water-test => H2O_4G}/nnp-predict/other-input-data/input.data-h2o-768-neg (100%) rename examples/interface-LAMMPS/{4G-examples/water-test => H2O_4G}/nnp-predict/scaling.data (100%) rename examples/interface-LAMMPS/{4G-examples/water-test => H2O_4G}/nnp-predict/weights.001.data (100%) rename examples/interface-LAMMPS/{4G-examples/water-test => H2O_4G}/nnp-predict/weights.008.data (100%) rename examples/interface-LAMMPS/{4G-examples/water-test => H2O_4G}/nnp-predict/weightse.001.data (100%) rename examples/interface-LAMMPS/{4G-examples/water-test => H2O_4G}/nnp-predict/weightse.008.data (100%) rename examples/interface-LAMMPS/{4G-examples/water-test/lammps-nnp => H2O_4G}/water.data (100%) rename examples/interface-LAMMPS/{4G-examples/water-test/lammps-nnp => H2O_4G}/water.data.q (100%) rename examples/interface-LAMMPS/{4G-examples => TO_BE_CHECKED}/carbon-chain/lammps-nnp/carbon-chain.data (100%) rename examples/interface-LAMMPS/{4G-examples => TO_BE_CHECKED}/carbon-chain/lammps-nnp/log.lammps (100%) rename examples/interface-LAMMPS/{4G-examples => TO_BE_CHECKED}/carbon-chain/lammps-nnp/md-external.lmp (100%) rename examples/interface-LAMMPS/{4G-examples => TO_BE_CHECKED}/carbon-chain/lammps-nnp/md.lmp (100%) rename examples/interface-LAMMPS/{4G-examples => TO_BE_CHECKED}/carbon-chain/lammps-nnp/nnp-data/hardness.001.data (100%) rename examples/interface-LAMMPS/{4G-examples => TO_BE_CHECKED}/carbon-chain/lammps-nnp/nnp-data/hardness.006.data (100%) rename examples/interface-LAMMPS/{4G-examples => TO_BE_CHECKED}/carbon-chain/lammps-nnp/nnp-data/input.nn (100%) rename examples/interface-LAMMPS/{4G-examples => TO_BE_CHECKED}/carbon-chain/lammps-nnp/nnp-data/scaling.data (100%) rename examples/interface-LAMMPS/{4G-examples => TO_BE_CHECKED}/carbon-chain/lammps-nnp/nnp-data/weights.001.data (100%) rename examples/interface-LAMMPS/{4G-examples => TO_BE_CHECKED}/carbon-chain/lammps-nnp/nnp-data/weights.006.data (100%) rename examples/interface-LAMMPS/{4G-examples => TO_BE_CHECKED}/carbon-chain/lammps-nnp/nnp-data/weightse.001.data (100%) rename examples/interface-LAMMPS/{4G-examples => TO_BE_CHECKED}/carbon-chain/lammps-nnp/nnp-data/weightse.006.data (100%) rename examples/interface-LAMMPS/{4G-examples => TO_BE_CHECKED}/carbon-chain/nnp-predict/hardness.001.data (100%) rename examples/interface-LAMMPS/{4G-examples => TO_BE_CHECKED}/carbon-chain/nnp-predict/hardness.006.data (100%) rename examples/interface-LAMMPS/{4G-examples => TO_BE_CHECKED}/carbon-chain/nnp-predict/input.data (100%) rename examples/interface-LAMMPS/{4G-examples => TO_BE_CHECKED}/carbon-chain/nnp-predict/input.nn (100%) rename examples/interface-LAMMPS/{4G-examples => TO_BE_CHECKED}/carbon-chain/nnp-predict/scaling.data (100%) rename examples/interface-LAMMPS/{4G-examples => TO_BE_CHECKED}/carbon-chain/nnp-predict/weights.001.data (100%) rename examples/interface-LAMMPS/{4G-examples => TO_BE_CHECKED}/carbon-chain/nnp-predict/weights.006.data (100%) rename examples/interface-LAMMPS/{4G-examples => TO_BE_CHECKED}/carbon-chain/nnp-predict/weightse.001.data (100%) rename examples/interface-LAMMPS/{4G-examples => TO_BE_CHECKED}/carbon-chain/nnp-predict/weightse.006.data (100%) rename examples/interface-LAMMPS/{4G-examples => TO_BE_CHECKED}/carbon-chain2/lammps-nnp/carbon-chain.data (100%) rename examples/interface-LAMMPS/{4G-examples => TO_BE_CHECKED}/carbon-chain2/lammps-nnp/carbon-chain.data-eg (100%) rename examples/interface-LAMMPS/{4G-examples => TO_BE_CHECKED}/carbon-chain2/lammps-nnp/carbon-chain.data-mod (100%) rename examples/interface-LAMMPS/{4G-examples => TO_BE_CHECKED}/carbon-chain2/lammps-nnp/carbon-chain.data-n2p2 (100%) rename examples/interface-LAMMPS/{4G-examples => TO_BE_CHECKED}/carbon-chain2/lammps-nnp/carbon-chain.data-org (100%) rename examples/interface-LAMMPS/{4G-examples => TO_BE_CHECKED}/carbon-chain2/lammps-nnp/carbon-chain.data-q0 (100%) rename examples/interface-LAMMPS/{4G-examples => TO_BE_CHECKED}/carbon-chain2/lammps-nnp/carbon-chain.data-sameq (100%) rename examples/interface-LAMMPS/{4G-examples => TO_BE_CHECKED}/carbon-chain2/lammps-nnp/carbond-chain.data (100%) rename examples/interface-LAMMPS/{4G-examples/carbon-chain2/lammps-nnp/nnp-data => TO_BE_CHECKED/carbon-chain2/lammps-nnp/hdnnp-data}/debug.out (100%) rename examples/interface-LAMMPS/{4G-examples/carbon-chain2/lammps-nnp/nnp-data => TO_BE_CHECKED/carbon-chain2/lammps-nnp/hdnnp-data}/energy.out (100%) rename examples/interface-LAMMPS/{4G-examples/carbon-chain2/lammps-nnp/nnp-data => TO_BE_CHECKED/carbon-chain2/lammps-nnp/hdnnp-data}/external.out (100%) rename examples/interface-LAMMPS/{4G-examples/carbon-chain2/lammps-nnp/nnp-data => TO_BE_CHECKED/carbon-chain2/lammps-nnp/hdnnp-data}/hardness.001.data (100%) rename examples/interface-LAMMPS/{4G-examples/carbon-chain2/lammps-nnp/nnp-data => TO_BE_CHECKED/carbon-chain2/lammps-nnp/hdnnp-data}/hardness.006.data (100%) rename examples/interface-LAMMPS/{4G-examples/carbon-chain2/lammps-nnp/nnp-data => TO_BE_CHECKED/carbon-chain2/lammps-nnp/hdnnp-data}/input.data (100%) rename examples/interface-LAMMPS/{4G-examples/carbon-chain2/lammps-nnp/nnp-data => TO_BE_CHECKED/carbon-chain2/lammps-nnp/hdnnp-data}/input.data-org (100%) rename examples/interface-LAMMPS/{4G-examples/carbon-chain2/lammps-nnp/nnp-data => TO_BE_CHECKED/carbon-chain2/lammps-nnp/hdnnp-data}/input.nn (100%) rename examples/interface-LAMMPS/{4G-examples/carbon-chain2/lammps-nnp/nnp-data => TO_BE_CHECKED/carbon-chain2/lammps-nnp/hdnnp-data}/nnatoms.out (100%) rename examples/interface-LAMMPS/{4G-examples/carbon-chain2/lammps-nnp/nnp-data => TO_BE_CHECKED/carbon-chain2/lammps-nnp/hdnnp-data}/nnforces.out (100%) rename examples/interface-LAMMPS/{4G-examples/carbon-chain2/lammps-nnp/nnp-data => TO_BE_CHECKED/carbon-chain2/lammps-nnp/hdnnp-data}/nnp-predict.log (100%) rename examples/interface-LAMMPS/{4G-examples/carbon-chain2/lammps-nnp/nnp-data => TO_BE_CHECKED/carbon-chain2/lammps-nnp/hdnnp-data}/output.data (100%) rename examples/interface-LAMMPS/{4G-examples/carbon-chain2/lammps-nnp/nnp-data => TO_BE_CHECKED/carbon-chain2/lammps-nnp/hdnnp-data}/scaling.data (100%) rename examples/interface-LAMMPS/{4G-examples/carbon-chain2/lammps-nnp/nnp-data => TO_BE_CHECKED/carbon-chain2/lammps-nnp/hdnnp-data}/structure.out (100%) rename examples/interface-LAMMPS/{4G-examples/carbon-chain2/lammps-nnp/nnp-data => TO_BE_CHECKED/carbon-chain2/lammps-nnp/hdnnp-data}/weights.001.data (100%) rename examples/interface-LAMMPS/{4G-examples/carbon-chain2/lammps-nnp/nnp-data => TO_BE_CHECKED/carbon-chain2/lammps-nnp/hdnnp-data}/weights.006.data (100%) rename examples/interface-LAMMPS/{4G-examples/carbon-chain2/lammps-nnp/nnp-data => TO_BE_CHECKED/carbon-chain2/lammps-nnp/hdnnp-data}/weightse.001.data (100%) rename examples/interface-LAMMPS/{4G-examples/carbon-chain2/lammps-nnp/nnp-data => TO_BE_CHECKED/carbon-chain2/lammps-nnp/hdnnp-data}/weightse.006.data (100%) rename examples/interface-LAMMPS/{4G-examples => TO_BE_CHECKED}/carbon-chain2/lammps-nnp/md-external.lmp (100%) rename examples/interface-LAMMPS/{4G-examples => TO_BE_CHECKED}/carbon-chain2/lammps-nnp/md.lmp (84%) rename examples/interface-LAMMPS/{4G-examples => TO_BE_CHECKED}/carbon-chain2/nnp-predict/energy.out (100%) rename examples/interface-LAMMPS/{4G-examples => TO_BE_CHECKED}/carbon-chain2/nnp-predict/hardness.001.data (100%) rename examples/interface-LAMMPS/{4G-examples => TO_BE_CHECKED}/carbon-chain2/nnp-predict/hardness.006.data (100%) rename examples/interface-LAMMPS/{4G-examples => TO_BE_CHECKED}/carbon-chain2/nnp-predict/input.data (100%) rename examples/interface-LAMMPS/{4G-examples => TO_BE_CHECKED}/carbon-chain2/nnp-predict/input.nn (100%) rename examples/interface-LAMMPS/{4G-examples => TO_BE_CHECKED}/carbon-chain2/nnp-predict/nnatoms.out (100%) rename examples/interface-LAMMPS/{4G-examples => TO_BE_CHECKED}/carbon-chain2/nnp-predict/nnforces.out (100%) rename examples/interface-LAMMPS/{4G-examples => TO_BE_CHECKED}/carbon-chain2/nnp-predict/nnp-predict.log (100%) rename examples/interface-LAMMPS/{4G-examples => TO_BE_CHECKED}/carbon-chain2/nnp-predict/output.data (100%) rename examples/interface-LAMMPS/{4G-examples => TO_BE_CHECKED}/carbon-chain2/nnp-predict/scaling.data (100%) rename examples/interface-LAMMPS/{4G-examples => TO_BE_CHECKED}/carbon-chain2/nnp-predict/weights.001.data (100%) rename examples/interface-LAMMPS/{4G-examples => TO_BE_CHECKED}/carbon-chain2/nnp-predict/weights.006.data (100%) rename examples/interface-LAMMPS/{4G-examples => TO_BE_CHECKED}/carbon-chain2/nnp-predict/weightse.001.data (100%) rename examples/interface-LAMMPS/{4G-examples => TO_BE_CHECKED}/carbon-chain2/nnp-predict/weightse.006.data (100%) diff --git a/examples/interface-LAMMPS/4G-examples/.DS_Store b/examples/interface-LAMMPS/4G-examples/.DS_Store deleted file mode 100644 index 60b42d0feeecd21dea32ecb0182d6cb5e83ece39..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 8196 zcmeHMTWnNC82*DlnOT3UOfX^RE77Yn6Sh}+T&h4$>8Lwn-sIc3k; zU7*%9#%rR+c!`M@jNwg;i4R7Jk6xo8AqJzw@Sra~8jU7C8UHzRwt>=pGunhR$;>x1 z|NJxO|L2>T{JQ{vy(z5)pb`KWWr0cw6>B6R7x}i7=l2v4BIyGpp%Glr!J#rpfd>K) z1Re-H5O^T)zY&040SHA1;3cY4 z9N_6he2n_IEYVY?Ic4;KzAE}521<33N5pW#sE^AMr8=Ng2lQ7)KSDuob<&G?!vUib zgEH_y;DOscAdXKlWI*-e_M77Oc*a?Xn|7S!SKu_gbxd{V;(mR^w#}8g8b5C6nQ5h>&$e9Eu=J#-Y-l03jh%~l#HZL_q7F*ieTN)xQ&FvjaOPp=1ZP`CKGk@;< z;-gECy(Mi#|DJ%-RW@J9Ww7a_`=r5nuVoGXA!{(_C85E?Lr10+CFST3>!#`&X}w={ zb!S>Bb;$C;gl!#5>S?laEMc3ed5a`v3Dr!bXt3U6nla~7{ z(iMHvO1aQKy5JhNo7O|(vKz2||NXtQi7;-v{e0~~+>n1lpa#Qx{td3XU{hl_9t zK7dc)3-}VghHv01T!)|F7x)c+hdLkvnAf3+L~vTsOz8Ayi;pYH#~6gQ1Aaj-Rm0#U(3qxs@QUOO9SMgOK_l6`r$;5ZyUAPRN69=!tcW?uKhF{??VqXDn#;wG?9ax27+>Lcuk9)8I+p&XKxQ}?) zj{|rJ2Z@U@9K|sl#|ez1MogT=IXpv5Oko-`xQvezAD_af@kL_f%lHbuN}Rm7ih+Y! z?n%V=axpL+OIoIF&5}IJ-dk0J*81~6zWk(05&u7!`}hC#_u;`81s(`I@UM9Q3;JXI zy)<2}t6Rj{5y~@^MH1tdC3-4Uc;Psq7mgFI{9#D-2n`iFQ6HBjQV*s7{D*+x{SV%M Jk9l`?@eehy>SF)^ diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/check-f-diff.sh b/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/check-f-diff.sh deleted file mode 100755 index 8295db416f..0000000000 --- a/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/check-f-diff.sh +++ /dev/null @@ -1,7 +0,0 @@ -#!/bin/bash - -../../../../../src/interface/lammps-nnp/src/lmp_mpi -in md.lmp 2>err.out -grep ") q" log.lammps | awk '{print $NF}' | sort -n > q.dat -paste q.dat ../nnp-predict/q.dat | \ -awk 'function abs(x){return ((x < 0.0) ? -x : x)} {err=$1-$2; max=abs(err) < max ? max: abs(err); print $1-$2} END {print "MAX = ", max}' -echo "NIT = $(cat err.out | grep "eqeq-iter" | wc -l)" diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/energy.out b/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/energy.out deleted file mode 100644 index 7df4c0a071..0000000000 --- a/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/energy.out +++ /dev/null @@ -1,16 +0,0 @@ -################################################################################ -# Energy comparison. -################################################################################ -# Col Name Description -################################################################################ -# 1 conf Configuration index (starting with 1). -# 2 natoms Number of atoms in configuration. -# 3 Eref Reference potential energy. -# 4 Ennp Potential energy predicted by NNP. -# 5 Ediff Difference in energy per atom between reference and NNP prediction. -# 6 E_offset Sum of atomic offset energies (included in column Ennp). -######################################################################################################################### -# 1 2 3 4 5 6 -# conf natoms Eref Ennp Ediff E_offset -######################################################################################################################### - 1 110 -5.4395981011999997E+04 -5.4395700637001893E+04 -2.5488636191188232E-03 -5.4395942237152238E+04 diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/nnatoms.out b/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/nnatoms.out deleted file mode 100644 index 92229c973f..0000000000 --- a/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/nnatoms.out +++ /dev/null @@ -1,126 +0,0 @@ -################################################################################ -# Energy contributions calculated from NNP. -################################################################################ -# Col Name Description -################################################################################ -# 1 conf Configuration index (starting with 1). -# 2 index Atom index (starting with 1). -# 3 Z Nuclear charge of atom. -# 4 Qref Reference atomic charge. -# 5 Qnnp NNP atomic charge. -# 6 Eref_atom Reference atomic energy contribution. -# 7 Ennp_atom Atomic energy contribution (physical units, no mean or offset energy added). -############################################################################################################################# -# 1 2 3 4 5 6 7 -# conf index Z Qref Qnnp Eref_atom Ennp_atom -############################################################################################################################# - 1 1 12 3.8788494400000001E-01 3.8291924061925653E-01 0.0000000000000000E+00 -3.5306648729971357E-04 - 1 2 8 -3.5909487600000001E-01 -3.4428156299665341E-01 0.0000000000000000E+00 1.2011124569952153E-02 - 1 3 8 -3.4594157599999997E-01 -3.5086580292126851E-01 0.0000000000000000E+00 -1.9164370232355760E-02 - 1 4 12 3.2864151400000002E-01 3.2433687005490347E-01 0.0000000000000000E+00 1.5764732153250045E-03 - 1 5 12 3.4539947399999998E-01 3.3204727049820898E-01 0.0000000000000000E+00 -7.0574941340381878E-03 - 1 6 8 -3.4176807599999998E-01 -3.4688163791959031E-01 0.0000000000000000E+00 -1.2130721004984524E-02 - 1 7 8 -3.0785905600000002E-01 -3.0572472683900559E-01 0.0000000000000000E+00 -5.2043518566661506E-03 - 1 8 12 3.3011505400000002E-01 3.2528985564654112E-01 0.0000000000000000E+00 -3.1099378715128759E-04 - 1 9 13 3.9917245400000001E-01 4.0611938023445521E-01 0.0000000000000000E+00 6.2427077930241742E-03 - 1 10 8 -2.8949547599999997E-01 -2.8630283769104226E-01 0.0000000000000000E+00 -4.1663765274909420E-02 - 1 11 8 -3.6598870600000000E-01 -3.5957655071713124E-01 0.0000000000000000E+00 1.7333844390902714E-02 - 1 12 12 3.7450518399999999E-01 3.7753609731287419E-01 0.0000000000000000E+00 -4.7608150660540319E-03 - 1 13 12 3.5809711399999999E-01 3.5591802844379500E-01 0.0000000000000000E+00 1.8768673338991643E-03 - 1 14 8 -3.9844002600000000E-01 -4.0169249064342727E-01 0.0000000000000000E+00 1.6586029661319335E-02 - 1 15 8 -3.4215310599999998E-01 -3.4691547806469936E-01 0.0000000000000000E+00 -7.4908802219773862E-03 - 1 16 12 3.2952672399999999E-01 3.2914052387976833E-01 0.0000000000000000E+00 -2.4293460883379730E-03 - 1 17 12 3.3684778399999998E-01 3.2730311340688478E-01 0.0000000000000000E+00 -2.7159565415452152E-03 - 1 18 8 -3.4409367600000001E-01 -3.5093513486162087E-01 0.0000000000000000E+00 -1.7709489057617489E-02 - 1 19 8 -3.4614451600000001E-01 -3.4459782389606863E-01 0.0000000000000000E+00 -8.5934922995346275E-03 - 1 20 12 3.3498536400000001E-01 3.3395169100324523E-01 0.0000000000000000E+00 2.3067844539601326E-04 - 1 21 12 3.1982162400000003E-01 3.2474904180868053E-01 0.0000000000000000E+00 -1.2615448958125074E-03 - 1 22 8 -3.1404623599999998E-01 -3.0989233562802238E-01 0.0000000000000000E+00 -9.2697208880838378E-03 - 1 23 8 -4.0522186599999999E-01 -3.9852445333057718E-01 0.0000000000000000E+00 2.3515380247387307E-02 - 1 24 12 3.8989854400000001E-01 3.9163043876072223E-01 0.0000000000000000E+00 -2.4241154275224819E-03 - 1 25 12 4.3559881400000000E-01 4.1777879320476413E-01 0.0000000000000000E+00 -1.5083617201388736E-03 - 1 26 8 -3.9816017599999998E-01 -4.0097762724649699E-01 0.0000000000000000E+00 2.0020917566614532E-02 - 1 27 8 -3.4569412599999999E-01 -3.4828423145469906E-01 0.0000000000000000E+00 -1.5744655008551794E-02 - 1 28 12 3.2444578400000001E-01 3.2454737976948755E-01 0.0000000000000000E+00 1.6651170481623619E-03 - 1 29 12 3.3699468399999999E-01 3.2875417706283000E-01 0.0000000000000000E+00 -3.2499004822435455E-03 - 1 30 8 -3.4257456600000002E-01 -3.4883507746559250E-01 0.0000000000000000E+00 -1.2979299988982618E-02 - 1 31 8 -3.4337754599999998E-01 -3.4040606525743328E-01 0.0000000000000000E+00 -1.2519496114410944E-03 - 1 32 12 3.3130130400000002E-01 3.3235814987891393E-01 0.0000000000000000E+00 9.6107561683300181E-04 - 1 33 12 3.2297365400000000E-01 3.2842388397732730E-01 0.0000000000000000E+00 -5.6536750896829750E-03 - 1 34 8 -3.1847690600000000E-01 -3.1247489207792084E-01 0.0000000000000000E+00 -1.4913144387836502E-02 - 1 35 8 -4.0505696600000002E-01 -3.9718514714947045E-01 0.0000000000000000E+00 2.5714411015726163E-02 - 1 36 12 3.8473278399999999E-01 3.8725258795124762E-01 0.0000000000000000E+00 1.8897361835349714E-04 - 1 37 12 3.7834282400000002E-01 3.7342003398233831E-01 0.0000000000000000E+00 4.7852101874933748E-03 - 1 38 8 -3.9950044600000001E-01 -4.0112209845641089E-01 0.0000000000000000E+00 1.3588221738423001E-02 - 1 39 8 -3.4229819600000000E-01 -3.4610575012682820E-01 0.0000000000000000E+00 -9.2188146071371657E-03 - 1 40 12 3.3553648400000002E-01 3.3444687859953010E-01 0.0000000000000000E+00 -7.8076140914882745E-03 - 1 41 12 3.3864572399999998E-01 3.2977286773217079E-01 0.0000000000000000E+00 -4.3471680620307280E-03 - 1 42 8 -3.3886362599999997E-01 -3.4517785256341482E-01 0.0000000000000000E+00 -3.3040512191749027E-03 - 1 43 8 -3.4666686600000002E-01 -3.4554638801648696E-01 0.0000000000000000E+00 -8.0211596776273708E-03 - 1 44 12 3.3338522399999998E-01 3.3382590130835504E-01 0.0000000000000000E+00 -1.1662032972664018E-03 - 1 45 12 3.2062906400000002E-01 3.2671030857881539E-01 0.0000000000000000E+00 -4.6766283051142624E-03 - 1 46 8 -3.1752737599999997E-01 -3.1121445409967080E-01 0.0000000000000000E+00 -2.8795238707049198E-03 - 1 47 8 -4.0424763600000002E-01 -3.9549490315911745E-01 0.0000000000000000E+00 2.8635270238185323E-02 - 1 48 12 3.9453091400000001E-01 3.9618401154005384E-01 0.0000000000000000E+00 -5.4283660994366382E-03 - 1 49 12 3.6383293400000000E-01 3.6065557836492707E-01 0.0000000000000000E+00 9.4997649318141232E-04 - 1 50 8 -3.9964279600000002E-01 -4.0283363399652794E-01 0.0000000000000000E+00 1.8615171991549634E-02 - 1 51 8 -3.4040861600000000E-01 -3.4540454100172940E-01 0.0000000000000000E+00 -6.2189378625835123E-03 - 1 52 12 3.2910246399999998E-01 3.2682977765946147E-01 0.0000000000000000E+00 -1.1355184221426944E-03 - 1 53 12 3.3820629400000002E-01 3.2614167936219646E-01 0.0000000000000000E+00 -1.8483125625634068E-03 - 1 54 8 -3.4017292599999999E-01 -3.4704518542992951E-01 0.0000000000000000E+00 -9.1991455938509881E-03 - 1 55 8 -3.0795973599999998E-01 -3.0651620021158088E-01 0.0000000000000000E+00 -1.3844885662055523E-02 - 1 56 12 3.3673371400000002E-01 3.3142205106456285E-01 0.0000000000000000E+00 -7.4648248425541151E-03 - 1 57 13 3.9695487400000001E-01 4.0981307620742680E-01 0.0000000000000000E+00 6.3273739933499343E-03 - 1 58 8 -2.9557145600000001E-01 -2.9091958147245911E-01 0.0000000000000000E+00 -3.9492484431230712E-02 - 1 59 8 -3.6865153600000000E-01 -3.6216384625985165E-01 0.0000000000000000E+00 2.1303997353301046E-02 - 1 60 12 3.7318686400000001E-01 3.7810321218398363E-01 0.0000000000000000E+00 -3.3757320465966374E-03 - 1 61 12 4.3835344399999998E-01 4.1791251306477228E-01 0.0000000000000000E+00 -8.5057538235293502E-04 - 1 62 8 -3.9907663599999998E-01 -4.0228298247337763E-01 0.0000000000000000E+00 1.7957224932490357E-02 - 1 63 8 -3.4351320600000002E-01 -3.4712093400918431E-01 0.0000000000000000E+00 -8.2800360257526406E-03 - 1 64 12 3.3264691400000002E-01 3.3249607431034101E-01 0.0000000000000000E+00 -5.8723590946241910E-03 - 1 65 12 3.3174515399999999E-01 3.2413149036707861E-01 0.0000000000000000E+00 6.7196974580121908E-04 - 1 66 8 -3.4397266599999998E-01 -3.4992251769580884E-01 0.0000000000000000E+00 -1.7363234756674700E-02 - 1 67 8 -3.4651384600000001E-01 -3.4540108561664140E-01 0.0000000000000000E+00 -6.3604201762970658E-03 - 1 68 12 3.3500711399999999E-01 3.3480445647613249E-01 0.0000000000000000E+00 -2.8879930537069817E-03 - 1 69 12 3.2162119400000000E-01 3.2813653471690885E-01 0.0000000000000000E+00 -3.1035899503603220E-03 - 1 70 8 -3.1534753599999998E-01 -3.1044009306062004E-01 0.0000000000000000E+00 -6.3519392713309308E-03 - 1 71 8 -4.0657984600000002E-01 -4.0152383538759395E-01 0.0000000000000000E+00 1.8620005644678167E-02 - 1 72 12 3.8243331400000002E-01 3.8461825101443542E-01 0.0000000000000000E+00 1.1034961599894148E-03 - 1 73 12 4.2144506399999998E-01 4.0434089461753853E-01 0.0000000000000000E+00 2.8694127536331281E-03 - 1 74 8 -3.9885712600000001E-01 -4.0269081201368068E-01 0.0000000000000000E+00 1.6968587155689524E-02 - 1 75 8 -3.4229476599999997E-01 -3.4644736886291427E-01 0.0000000000000000E+00 -7.4103492706393825E-03 - 1 76 12 3.3282959400000001E-01 3.3391498829207378E-01 0.0000000000000000E+00 -7.6684356695419110E-03 - 1 77 12 3.3652098400000002E-01 3.2637464521159698E-01 0.0000000000000000E+00 -2.2782242959479768E-03 - 1 78 8 -3.3851908600000002E-01 -3.4526722283733730E-01 0.0000000000000000E+00 -2.7515332944506310E-03 - 1 79 8 -3.4427758600000002E-01 -3.4317538266324116E-01 0.0000000000000000E+00 -3.8630421680991012E-03 - 1 80 12 3.3852211399999999E-01 3.3859570914612275E-01 0.0000000000000000E+00 -5.3099552878572449E-03 - 1 81 12 3.2123483400000002E-01 3.2717406973233076E-01 0.0000000000000000E+00 -3.9793061792875468E-03 - 1 82 8 -3.1630029599999998E-01 -3.1199799110455384E-01 0.0000000000000000E+00 -1.1192624552567060E-02 - 1 83 8 -4.0620398600000002E-01 -3.9787972466062677E-01 0.0000000000000000E+00 2.1714259506234651E-02 - 1 84 12 3.8601067400000000E-01 3.8944129327761023E-01 0.0000000000000000E+00 -4.7118783448088855E-04 - 1 85 12 4.2033274399999998E-01 4.0293056065045130E-01 0.0000000000000000E+00 3.8604027113572515E-03 - 1 86 8 -3.9897923600000001E-01 -4.0308428555845843E-01 0.0000000000000000E+00 1.6949462333068821E-02 - 1 87 8 -3.4182347600000001E-01 -3.4610510814460854E-01 0.0000000000000000E+00 -7.9571731595230177E-03 - 1 88 12 3.3498552399999998E-01 3.3563369794527187E-01 0.0000000000000000E+00 -8.2596643421520115E-03 - 1 89 12 3.4501975400000001E-01 3.3577567445494227E-01 0.0000000000000000E+00 -9.5947765157365847E-03 - 1 90 8 -3.4156871599999999E-01 -3.4632024265923089E-01 0.0000000000000000E+00 -1.0094524285611028E-02 - 1 91 8 -3.4440377599999999E-01 -3.4272129620502212E-01 0.0000000000000000E+00 -1.8511402493176510E-03 - 1 92 12 3.2495508400000001E-01 3.2658585338481128E-01 0.0000000000000000E+00 6.3240721475634632E-03 - 1 93 12 3.1960005400000002E-01 3.2446795575973625E-01 0.0000000000000000E+00 -2.0177504192520068E-03 - 1 94 8 -3.1767765599999997E-01 -3.1027087421689914E-01 0.0000000000000000E+00 -8.7150076986833580E-03 - 1 95 8 -4.0551030599999999E-01 -4.0224397193198974E-01 0.0000000000000000E+00 2.2780664151275942E-02 - 1 96 12 3.8899702400000002E-01 3.9141809039880648E-01 0.0000000000000000E+00 -3.9014330395953836E-03 - 1 97 12 4.3234339399999999E-01 4.1163259599154606E-01 0.0000000000000000E+00 -3.0417237892393870E-03 - 1 98 8 -3.9647633599999998E-01 -3.9861261294319328E-01 0.0000000000000000E+00 2.1764211494339769E-02 - 1 99 8 -3.4142175600000002E-01 -3.4426097778309650E-01 0.0000000000000000E+00 -1.3603858072088471E-03 - 1 100 12 3.3476471400000002E-01 3.3507591789797203E-01 0.0000000000000000E+00 -8.1010102592692715E-03 - 1 101 12 3.3912875399999998E-01 3.2599946771409777E-01 0.0000000000000000E+00 -1.7035496176978377E-03 - 1 102 8 -3.3926433600000000E-01 -3.4707768329649691E-01 0.0000000000000000E+00 -3.9991600201236266E-03 - 1 103 8 -3.0799256600000002E-01 -3.0688777105113402E-01 0.0000000000000000E+00 -1.3274925594007586E-02 - 1 104 12 3.3553753400000003E-01 3.3018690623164043E-01 0.0000000000000000E+00 -5.3423755365916269E-03 - 1 105 13 3.9603740399999998E-01 4.0123726733194143E-01 0.0000000000000000E+00 6.8986603190720544E-03 - 1 106 8 -2.8918410600000000E-01 -2.8677889278053709E-01 0.0000000000000000E+00 -3.7392069057785610E-02 - 1 107 8 -3.6358139600000000E-01 -3.5646759316313670E-01 0.0000000000000000E+00 2.0779141742593210E-02 - 1 108 12 3.7335335400000003E-01 3.7555739662669552E-01 0.0000000000000000E+00 -3.9823156164951797E-03 - 1 109 79 -1.8129486000000000E-02 3.6996649330713637E-02 0.0000000000000000E+00 -1.5183474009272807E-02 - 1 110 79 -2.1088749600000001E-01 -1.4394128296917899E-01 0.0000000000000000E+00 1.0136198679190911E-03 diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/nnforces.out b/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/nnforces.out deleted file mode 100644 index 11bd8ccfcb..0000000000 --- a/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/nnforces.out +++ /dev/null @@ -1,127 +0,0 @@ -################################################################################ -# Atomic force comparison (ordered by atom index). -################################################################################ -# Col Name Description -################################################################################ -# 1 conf Configuration index (starting with 1). -# 2 index Atom index (starting with 1). -# 3 fxRef Reference force in x direction. -# 4 fyRef Reference force in y direction. -# 5 fzRef Reference force in z direction. -# 6 fx Force in x direction. -# 7 fy Force in y direction. -# 8 fz Force in z direction. -########################################################################################################################################################################### -# 1 2 3 4 5 6 7 8 -# conf index fxRef fyRef fzRef fx fy fz -########################################################################################################################################################################### - 1 1 4.0412140453000003E-03 7.0265869262999998E-03 -8.4677419696000001E-03 7.1042522527601593E-03 7.2330325248702075E-03 -6.8685393463003641E-03 - 1 2 -3.5357067955000001E-03 -4.5792491166000001E-03 9.7973038609999990E-04 -4.4145416417346508E-03 -6.7259964279401223E-03 -6.1413001727342468E-03 - 1 3 -9.9524052387999998E-03 8.2613919708999996E-04 9.0438549576999996E-03 -1.1262555236287280E-02 2.1392569243423414E-03 1.0654332001731256E-02 - 1 4 -4.1635240287999998E-03 -8.3031064753000001E-03 -7.5802494690000001E-03 -4.2897311873379184E-03 -1.2271669104748577E-02 -9.6780759951013498E-03 - 1 5 8.7251795163000006E-03 -6.4186986345000005E-05 -2.4363991341999999E-02 1.0513918374716529E-02 6.2127332694917193E-04 -2.3475299491479262E-02 - 1 6 -4.0428635155999998E-04 -4.3146904728000000E-03 1.5444027343999999E-02 -1.0895323342978687E-03 -4.3286974445449220E-03 1.5264962645410898E-02 - 1 7 -8.7729091933999997E-03 1.9519751481999999E-03 1.9968874099000000E-02 -9.7174579921795508E-03 1.1863776494065454E-03 2.0656689072301022E-02 - 1 8 2.2963600667999999E-03 5.3318657122000002E-03 -1.5343107719000000E-02 2.6054291697458340E-03 5.6109927660424504E-03 -1.4483918647533055E-02 - 1 9 6.7803750165999999E-05 -7.0094514898000001E-04 1.5053560097000001E-02 -2.6055300302185106E-04 -1.4652362328177958E-03 1.7718000318301345E-02 - 1 10 3.6273019713999998E-03 -2.8183589324999999E-03 -7.9325270091000002E-03 3.5388830909526114E-03 -3.8573140663781644E-03 -8.2754363915184554E-03 - 1 11 -5.8418150327999995E-04 2.0246535621000002E-03 -2.5173725173999999E-02 -4.3953652957878336E-04 2.0634624615534949E-03 -2.5152341143776173E-02 - 1 12 1.3973418832000000E-03 7.8928841828999996E-05 1.5591933808999999E-02 1.5692104837022156E-03 -6.2784040319428574E-04 1.3568977336577902E-02 - 1 13 1.0417032764999999E-03 1.3876195467000000E-03 -1.2083096942000000E-02 3.5703343685870062E-04 2.5555320345475811E-03 -1.1472143376320236E-02 - 1 14 -3.7448860437999999E-03 5.0357737827999996E-03 5.7879501668000001E-03 -3.9756407529746704E-03 5.8259129327363742E-03 7.2424890745792876E-03 - 1 15 -2.8868044843999999E-03 2.3195077530000002E-03 1.1176398238999999E-02 -2.7866742495941659E-03 1.2996539107569898E-03 1.2001362195373812E-02 - 1 16 -7.9282995214999992E-03 7.7984136030000003E-03 -1.5464891041000000E-02 -1.0285483725468770E-02 9.6323095626808190E-03 -1.8355441248053807E-02 - 1 17 2.2916383143999999E-03 4.1861975500000004E-03 -8.6622492722000007E-03 2.6579197497025096E-03 2.6576940972897123E-03 -6.2868432982189117E-03 - 1 18 -3.3334995364000001E-03 -5.1017646428999997E-03 1.4470957486000000E-02 -2.4140481395676107E-03 -5.5964149397898181E-03 1.2727162454007377E-02 - 1 19 9.1005095974999999E-04 -4.0730943898999996E-03 4.9154030300000004E-03 8.1398044573166746E-04 -3.9705737765907325E-03 5.7887226287595796E-03 - 1 20 1.6059193804000001E-03 2.0542016438000001E-03 -1.6551022033000001E-02 2.1856572195586539E-03 1.3072712094106794E-03 -1.6759399367470687E-02 - 1 21 2.0618641543999998E-03 -3.0958082827999998E-03 5.5585234541999998E-03 2.7856874790817073E-03 -3.7299244614460601E-03 6.6296536581274788E-03 - 1 22 6.9455266915000001E-03 -1.4599515105000000E-02 -4.8605312468000001E-03 6.7279093437678456E-03 -1.4804006003086009E-02 -6.8235748990845072E-03 - 1 23 7.6228232308000001E-04 7.0096828995000002E-03 -8.2712198058999993E-03 1.1965745166137159E-03 5.9287584335250883E-03 -7.9308099967987673E-03 - 1 24 -1.8149964341000000E-03 3.0632250705000001E-03 1.2872167566000001E-02 -1.6014958354080581E-03 4.5239750632255094E-03 1.1492568998198668E-02 - 1 25 5.0407268883000001E-03 -4.9856774588999996E-03 7.3154652172000001E-04 5.1270843952372983E-03 -4.8816579265425920E-03 3.4279342931257117E-03 - 1 26 -9.0864151516000004E-03 -6.5665931399000003E-03 2.3483399976000001E-03 -1.0001253424164452E-02 -5.6145506327438584E-03 2.9290175462825141E-04 - 1 27 -1.6480077968999999E-03 -2.5662981317000001E-03 8.0363346320000001E-03 2.4927860555662781E-05 -3.9805470838962147E-03 8.9863872054458394E-03 - 1 28 -6.8689188539000001E-03 3.2051673130000001E-03 -1.0907852568000000E-02 -7.7100591770327140E-03 4.6873998371935151E-03 -1.3523826924830043E-02 - 1 29 1.0337570946000000E-02 -2.4454976218000000E-03 -1.5847585774999999E-02 9.8263739860124065E-03 -2.7129237364947917E-03 -1.4260461533234682E-02 - 1 30 -8.2941301304000001E-03 6.6795718730000000E-03 1.4777589093999999E-02 -8.7281609231111001E-03 7.2813936449812895E-03 1.2850607070390355E-02 - 1 31 -4.7694216653000002E-03 8.0178829510999996E-03 7.6432220993000004E-03 -3.7294195258207024E-03 8.8128761558226350E-03 8.9356201619171030E-03 - 1 32 1.3617006169999999E-02 -3.0759183426999999E-03 -9.3055525579000004E-03 1.2524653931380346E-02 -1.9817507015517976E-03 -8.9180933887462455E-03 - 1 33 4.1066729168000001E-03 2.2768915629000001E-05 3.9804170446999998E-03 3.8891935119927880E-03 1.1121408461823574E-03 4.1275552633781741E-03 - 1 34 -1.5460639298000000E-02 1.3193699226000000E-02 -5.8103963873000000E-03 -1.5908296223835990E-02 1.3910554948119750E-02 -7.1533444785112643E-03 - 1 35 3.7970831682999999E-03 -6.3408931789000001E-03 -7.8798399309000008E-03 2.6982404026021996E-03 -4.3445112467236707E-03 -7.3283187454240518E-03 - 1 36 -2.4948861758000000E-03 -7.5442135624000000E-03 1.0956968603000000E-02 -2.8464720938434166E-03 -7.5522874401248311E-03 8.9518084157652594E-03 - 1 37 -3.1145522209000001E-03 4.7039978879999996E-03 -9.5377403838999997E-03 -4.6416680809579182E-03 5.6223634100099618E-03 -8.8347133110094136E-03 - 1 38 4.0226856181999997E-03 -1.0833243234000000E-03 7.0920793159000000E-03 2.2344536792240199E-03 -4.4102164556553749E-04 8.5498385895119555E-03 - 1 39 8.2987266746000002E-03 5.1601950376999996E-03 1.3653884030999999E-02 9.3432984350521990E-03 5.9691185567860390E-03 1.5162412347093786E-02 - 1 40 -1.1939707021000000E-03 3.5132870513999997E-04 -1.7099589602000000E-02 -3.6022904355951617E-03 -1.9405042137533128E-04 -2.0070656039194140E-02 - 1 41 3.1101976031999998E-03 -4.7262982395000000E-03 -8.3170798198000002E-03 1.9180544231356819E-03 -4.1678412529296228E-03 -8.1920647738143847E-03 - 1 42 3.7845103628000002E-03 5.8571539813999998E-03 6.9679588563000003E-03 4.9498654539698759E-03 5.4631165250666825E-03 5.1198989641643043E-03 - 1 43 -3.1239594303999999E-03 4.1799787804000000E-04 9.7581195600000004E-03 -1.0832851746745010E-03 -1.2954283603171517E-03 1.0349151818271042E-02 - 1 44 4.5954450281999997E-03 -3.2823725103000002E-03 -7.8829159998000005E-03 3.4548141399002104E-03 -3.6050525125875968E-04 -7.1966966226778076E-03 - 1 45 -4.1993310164999999E-03 -4.5241656508000000E-03 -9.8132859280999993E-04 -5.6461229426716473E-03 -2.8924993750784368E-03 1.3265932211966119E-03 - 1 46 -1.1989515676000000E-02 1.2992190124000000E-02 -4.1340044841999997E-03 -1.2806521502472126E-02 1.3215610899228099E-02 -6.0618142144911995E-03 - 1 47 9.1904512527000003E-03 8.0531063373999994E-03 -4.3266832980000001E-03 8.7356866720462740E-03 8.7972732697152896E-03 -5.8687742267240009E-03 - 1 48 -8.9551899583000005E-04 -1.2966259170000001E-03 1.1905612996999999E-02 -2.4314200691199815E-03 -2.5291688373276547E-03 8.8613814888572860E-03 - 1 49 4.5971562539999997E-03 2.1902624151000001E-03 -9.8381440608000005E-03 7.5165981524189726E-03 2.2759944045692847E-03 -9.5695468907400841E-03 - 1 50 -1.8118615688000001E-03 4.3394088545999996E-03 1.8180132199000000E-03 -2.7196462357792967E-03 6.5760566764715483E-03 2.3046286724660320E-03 - 1 51 3.2875388793999999E-03 -1.8092081345000000E-03 1.0919704275999999E-02 3.2061615449256544E-03 -3.9959738152929526E-04 1.0830914262151348E-02 - 1 52 -6.5282823296999998E-03 -1.9398922850000000E-05 -7.6593529797000003E-03 -6.3983308569506517E-03 7.8912951616734374E-04 -8.6368549462891540E-03 - 1 53 -6.9332970704999997E-03 2.1950535252999999E-03 -1.1109486024000000E-02 -7.1530421087405895E-03 1.1166426172505585E-03 -8.3338029456596647E-03 - 1 54 6.2200847315000002E-03 -2.1695478470999999E-03 1.4204631174000001E-02 5.0686395676154518E-03 -2.5168251816381562E-03 1.3287680688971635E-02 - 1 55 5.3782896637000000E-03 2.2777776459000001E-03 2.4895982322999999E-02 5.1240072599510241E-03 1.9281253860233606E-03 2.5235678692043070E-02 - 1 56 -9.4849000381000003E-04 1.9614202195000000E-03 -1.0185315242000000E-02 -1.0962831680028295E-03 1.7084285333628076E-03 -8.7614204917184444E-03 - 1 57 2.0843440952999998E-03 5.4869365378000003E-03 1.3686507699000001E-02 3.3629312952144024E-03 4.3852034801696608E-03 1.5754445418297184E-02 - 1 58 3.0568550054999998E-04 -1.8106929285000000E-03 -1.0374877539000000E-02 5.8062821305859206E-04 -1.8453055801506116E-03 -1.1778168824753583E-02 - 1 59 -1.4045906970000001E-04 -5.9452336267000003E-03 -2.4798495008999999E-02 2.7586938568363372E-04 -6.5978442989422558E-03 -2.4971510579839321E-02 - 1 60 -1.1433119464000000E-03 -3.5399292035000001E-03 1.3056911106000000E-02 -1.9362641209401713E-03 -2.9925036748935834E-03 1.1699906450890222E-02 - 1 61 6.6418467348000002E-03 -1.1775122827999999E-03 3.1477360113999998E-03 8.7334759021850880E-03 -3.7447286259103255E-04 6.0786148207933079E-03 - 1 62 7.2713665229999997E-03 -1.1173914494000001E-02 1.7166732560000000E-03 7.0059592272310343E-03 -1.3510885433469698E-02 8.2994425454704728E-04 - 1 63 7.0636885577000002E-03 1.6039809107999999E-03 4.6649418728000004E-03 6.8347044672535696E-03 -3.4793915691578990E-04 4.1423118344890326E-03 - 1 64 -1.3993287519000001E-04 1.1852947064999999E-03 -7.4662349067000002E-03 -1.6605222653351620E-03 6.0445368165773083E-04 -9.5984986897399774E-03 - 1 65 -3.6900886505000000E-03 1.8336596819000001E-03 -5.5396560216999999E-03 -3.0828979956066464E-03 1.9916671725863800E-03 -2.7779121235398017E-03 - 1 66 -5.0705193302999999E-03 -7.5718061593000002E-04 1.1779551879999999E-02 -5.1780130098353309E-03 2.8478378807787909E-04 1.2338345144871782E-02 - 1 67 2.1618711944000001E-03 -7.4378623136999999E-03 8.9025832048000002E-03 2.0868774435990806E-03 -6.7077419100556148E-03 9.3074419085056228E-03 - 1 68 -3.8221904068000000E-03 2.1794735203000000E-03 -1.2919341423999999E-02 -3.1025910792861207E-03 1.4916740989638852E-04 -1.3031263472609826E-02 - 1 69 -2.1102349975999999E-03 6.9409950912999998E-04 6.0550268387999998E-03 -2.3228155607034535E-03 -3.4152678080275419E-04 8.8958804323309559E-03 - 1 70 1.2512748218999999E-02 -1.2697967496999999E-02 -1.3121498323000001E-02 1.1403449038898093E-02 -1.1740346347384710E-02 -1.4977180549258132E-02 - 1 71 -1.9984775388000001E-03 6.5175188639999995E-04 -1.2874514248000001E-02 -4.9612798950742962E-04 4.0308271771768425E-04 -1.3360842665371209E-02 - 1 72 2.3236357718000000E-04 3.0747797588999998E-03 1.6241732203999999E-02 4.0484528173557143E-04 3.4138190653965651E-03 1.4101465681800648E-02 - 1 73 -2.6338069932999998E-03 1.8692072892000000E-03 -7.1830928864999996E-03 -2.3017362897465297E-03 6.4832804699745616E-04 -8.4734939808159583E-03 - 1 74 -6.7963033185999995E-04 -3.3978674162000000E-03 1.0028046590000001E-02 9.9306819558748127E-04 -4.4260643897675971E-03 1.1172372683743012E-02 - 1 75 2.0189146225999999E-03 9.1299232460000004E-04 1.4398345789000001E-02 2.9810668338261562E-03 2.0322189543224524E-03 1.6635320431009695E-02 - 1 76 3.8787517487000002E-03 -2.8789314967000001E-03 -1.2767519873000000E-02 4.7356302129049560E-03 -1.9312755815954390E-03 -1.4139343126608007E-02 - 1 77 -3.2700826696000001E-03 -6.2824640543999999E-03 -1.5263318317000001E-02 -3.8939120230602614E-03 -6.3602380119883572E-03 -1.3436792000149215E-02 - 1 78 -1.3208680593000000E-03 -5.9644746145000001E-04 1.4148312919000001E-02 -1.3453525596405910E-03 -1.4874751130077304E-03 1.2369740535314507E-02 - 1 79 4.7319631798000000E-03 -7.9854064381000003E-04 8.2523928680000008E-03 3.7049467038579574E-03 -3.3308782870051498E-04 7.9583519089837067E-03 - 1 80 -1.2291432619000000E-03 1.8897942996000000E-03 -5.9334117927999997E-03 3.8354666442445471E-04 1.1945355568596405E-03 -6.5350665371012220E-03 - 1 81 -1.2722942429000000E-03 7.4047551684000004E-04 5.9269917397000004E-03 -1.4074274500558454E-06 6.1803709797279090E-04 7.6177137022979142E-03 - 1 82 9.9977910457999999E-03 -1.4624310110000000E-02 -1.2145468097000000E-02 1.0985170275743425E-02 -1.4322877966993929E-02 -1.3833625782641232E-02 - 1 83 -2.6302655581999998E-03 6.6918761996000000E-03 -8.7626692688000003E-03 -1.1802046539979981E-03 5.7622074109458842E-03 -8.3705764375444150E-03 - 1 84 -2.8596898962999998E-03 -1.4777345475999999E-03 1.2289643996999999E-02 -2.9953608734921587E-03 -4.3556478687105720E-03 1.0972486035190073E-02 - 1 85 -8.1139904315000004E-04 -3.0861963554000000E-03 -7.3630749683999998E-03 -6.7506548369237335E-04 -2.5306939181998270E-03 -9.2641560861815731E-03 - 1 86 -1.7423814111999999E-03 8.5171378710000006E-03 8.0062458715999991E-03 -2.6188532365647448E-03 9.6244098283274158E-03 7.4098716124607038E-03 - 1 87 4.0244773525999998E-03 -2.4137289154000001E-03 1.8159649359999998E-02 3.8999330882991713E-03 -3.5558361864384837E-03 1.9000812989500800E-02 - 1 88 4.4389163745999997E-03 -4.4172058062000004E-03 -9.4928399393000001E-03 5.7674419506252208E-03 -2.9167073543292679E-03 -9.7945551977524775E-03 - 1 89 1.8134973837000000E-03 2.6779993312000001E-03 -1.2349980602000000E-02 2.5214409149764126E-03 4.7424710805250118E-03 -1.0026466731436664E-02 - 1 90 -7.9013844900999997E-03 2.5678006408000002E-03 3.0349451960999998E-03 -7.6466444887403366E-03 2.0429193224533802E-03 3.7154181601126922E-04 - 1 91 -1.1083574237000000E-02 -3.6233205620000001E-03 5.7329971300999999E-04 -1.1017833555252250E-02 -5.3728430206606888E-03 9.3998708057464557E-04 - 1 92 7.0578324493999998E-03 -4.2671290166999996E-03 -7.2611099535000003E-03 6.8535319553358429E-03 -2.4435568399561731E-03 -8.4326418701744198E-03 - 1 93 -6.5266005394000007E-05 4.8167648922999999E-04 7.8354922050000008E-03 -2.2870341390133779E-03 4.4921740418156259E-04 8.8184976305932614E-03 - 1 94 -9.4029885467000005E-03 1.7964035273999999E-02 -4.5031305790000000E-03 -9.1648119194078850E-03 1.8263215758771517E-02 -5.3276399720261483E-03 - 1 95 2.9192985591999999E-04 -2.0199560577000000E-03 -6.7187072233999999E-03 -3.0147796413940457E-04 -9.3396087155044765E-04 -5.3473878353628478E-03 - 1 96 1.3419741059999999E-03 -3.7739771688999999E-03 9.1943222875000008E-03 1.2313578705905651E-03 -3.7708794060614158E-03 7.5138237015704339E-03 - 1 97 -2.9331678203000002E-03 -2.3537332478999998E-03 -3.5884246025000002E-03 -3.2533866856877857E-03 1.3072581256971745E-04 2.6060303415614963E-04 - 1 98 1.2213495569999999E-04 -8.6001771120999999E-04 9.1625308312999997E-03 -1.0411804733609163E-03 -2.1753586313846426E-03 7.6341255215008150E-03 - 1 99 2.0876450667999999E-03 4.4046296190999997E-03 2.7239861310999997E-04 2.0492818794526379E-03 4.8859688975932533E-03 7.5739862010800721E-04 - 1 100 5.0484460649000001E-03 -9.0630921718000000E-04 -9.3487312429999993E-03 5.8927317757140173E-03 -2.0719699918074065E-03 -1.3901203284401087E-02 - 1 101 -2.3330411841000001E-03 -2.8659618460999999E-04 -1.1392465406000000E-02 -2.6444737613612961E-03 -1.6554631289756800E-03 -9.6895758554334261E-03 - 1 102 -6.8569593497000002E-04 3.6447957468000000E-03 1.5464750274000001E-02 -1.2783285448500080E-03 5.5603988851194181E-03 1.4210041117132843E-02 - 1 103 -1.8796304719999999E-04 3.6748951931000000E-03 2.3090729543000000E-02 -1.2059973516713688E-03 4.6005051499429447E-03 2.2428729781030724E-02 - 1 104 6.4488285942999998E-04 1.0481239339999999E-03 -1.1624902136999999E-02 2.8541143928070500E-03 3.6439113226676068E-04 -9.2816049888521726E-03 - 1 105 -3.7845126362000001E-03 -5.5501858565000003E-03 1.3573459514000000E-02 -2.1985400451350269E-03 -6.3854607337144251E-03 1.7324920373885114E-02 - 1 106 -2.8119721838000002E-03 5.1917246104000005E-04 -6.1571751814000000E-03 -3.2733478695197746E-03 1.0277611195638819E-03 -6.4753348517087124E-03 - 1 107 -8.7882158509000000E-04 -9.1956096435999999E-04 -2.2866358560000001E-02 -1.0638162405854552E-03 -5.8923299003613518E-04 -2.2411501665257703E-02 - 1 108 3.7450445386999999E-03 5.1525057893000003E-03 1.4302349011000000E-02 4.3802765720552042E-03 6.2851396980725454E-03 1.2082522514422480E-02 - 1 109 4.7752095367999998E-04 -2.2142671411000000E-03 5.1007575752000003E-02 4.1692777447743091E-04 -5.3306566427276467E-03 5.4795018172667763E-02 - 1 110 -3.8108279331000003E-05 1.9467681277000000E-04 -4.1132711693999999E-02 1.6980388305891419E-04 -6.6566473882844889E-04 -3.6118292485412387E-02 diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/nnp-predict.log b/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/nnp-predict.log deleted file mode 100644 index 65417f22b1..0000000000 --- a/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/nnp-predict.log +++ /dev/null @@ -1,1647 +0,0 @@ - -******************************************************************************* - -WELCOME TO n²p², A SOFTWARE PACKAGE FOR NEURAL NETWORK POTENTIALS! ------------------------------------------------------------------- - -n²p² version : v2.1.0-100-g12c0f2d ------------------------------------------------------------- -Git branch : 4G-HDNNP-prediction -Git revision : 12c0f2d2a822c018b7b341284eb9688d13916948 -Compile date/time : Oct 4 2021 22:35:58 ------------------------------------------------------------- - -Please cite the following papers when publishing results obtained with n²p²: -------------------------------------------------------------------------------- - * General citation for n²p² and the LAMMPS interface: - - Singraber, A.; Behler, J.; Dellago, C. - Library-Based LAMMPS Implementation of High-Dimensional - Neural Network Potentials. - J. Chem. Theory Comput. 2019 15 (3), 1827–1840. - https://doi.org/10.1021/acs.jctc.8b00770 -------------------------------------------------------------------------------- - * Additionally, if you use the NNP training features of n²p²: - - Singraber, A.; Morawietz, T.; Behler, J.; Dellago, C. - Parallel Multistream Training of High-Dimensional Neural - Network Potentials. - J. Chem. Theory Comput. 2019, 15 (5), 3075–3092. - https://doi.org/10.1021/acs.jctc.8b01092 -------------------------------------------------------------------------------- - * Additionally, if polynomial symmetry functions are used: - - Bircher, M. P.; Singraber, A.; Dellago, C. - Improved Description of Atomic Environments Using Low-Cost - Polynomial Functions with Compact Support. - arXiv:2010.14414 [cond-mat, physics:physics] 2020. - https://arxiv.org/abs/2010.14414 -******************************************************************************* - -*** SETUP: SETTINGS FILE ****************************************************** - -Settings file name: input.nn -Read 391 lines. -WARNING: Unknown keyword "bond_threshold" at line 54. -WARNING: Unknown keyword "calculate_forces" at line 389. -WARNING: Unknown keyword "energy_threshold" at line 53. -WARNING: Unknown keyword "fitting_unit" at line 357. -WARNING: Unknown keyword "kalman_lambda_charge" at line 366. -WARNING: Unknown keyword "kalman_nue_charge" at line 368. -WARNING: Unknown keyword "mix_all_points" at line 354. -WARNING: Unknown keyword "optmode_short_energy" at line 361. -WARNING: Unknown keyword "optmode_short_force" at line 362. -WARNING: Unknown keyword "points_in_memory" at line 353. -WARNING: Unknown keyword "random_number_type" at line 45. -WARNING: Unknown keyword "remove_atom_energies" at line 47. -WARNING: Unknown keyword "runner_mode" at line 24. -WARNING: Unknown keyword "use_electrostatics" at line 19. -WARNING: Unknown keyword "use_short_nn" at line 20. -WARNING: 15 problems detected (0 critical). -Found 207 lines with keywords. -This settings file defines a NNP with electrostatics and -non-local charge transfer (4G-HDNNP). -******************************************************************************* - -*** SETUP: NORMALIZATION ****************************************************** - -Data set normalization is not used. -******************************************************************************* - -*** SETUP: ELEMENT MAP ******************************************************** - -Number of element strings found: 4 -Element 0: O ( 8) -Element 1: Mg ( 12) -Element 2: Al ( 13) -Element 3: Au ( 79) -******************************************************************************* - -*** SETUP: ELEMENTS *********************************************************** - -Number of elements is consistent: 4 -Atomic energy offsets per element: -Element 0: -7.52900026E+01 -Element 1: -2.00616894E+02 -Element 2: -2.43096814E+02 -Element 3: -1.96847650E+04 -Energy offsets are automatically subtracted from reference energies. -******************************************************************************* - -*** SETUP: ELECTROSTATICS ***************************************************** - -Atomic hardness file name format: hardness.%03zu.data -Atomic hardness for element O from file hardness.008.data: 1.29752106E+01 -Atomic hardness for element Mg from file hardness.012.data: 1.45786311E+01 -Atomic hardness for element Al from file hardness.013.data: 1.43922449E+00 -Atomic hardness for element Au from file hardness.079.data: 1.75182304E-02 - -Gaussian width of charge distribution per element: -Element 0: 2.87200000E+00 -Element 1: 4.28900000E+00 -Element 2: 3.47700000E+00 -Element 3: 3.28800000E+00 - -Ewald precision: 1.00000000E-06 - -Screening function information: -Inner radius : 3.20000000E+00 -Outer radius : 8.00000000E+00 -Transition region functional form: -x := (r - inner) / (outer - inner) -fs(x) := 1 - f(x) -CoreFunction::Type::COS (0): -f(x) := 1/2 * (cos(pi*x) + 1) -******************************************************************************* - -*** SETUP: CUTOFF FUNCTIONS *************************************************** - -Parameter alpha for inner cutoff: 0.000000 -Inner cutoff = Symmetry function cutoff * alpha -Equal cutoff function type for all symmetry functions: -CutoffFunction::CT_TANHU (2) -f(r) = tanh^3(1 - r/rc) -******************************************************************************* - -*** SETUP: SYMMETRY FUNCTIONS ************************************************* - -Abbreviations: --------------- -ind .... Symmetry function index. -ec ..... Central atom element. -tp ..... Symmetry function type. -sbtp ... Symmetry function subtype (e.g. cutoff type). -e1 ..... Neighbor 1 element. -e2 ..... Neighbor 2 element. -eta .... Gaussian width eta. -rs/rl... Shift distance of Gaussian or left cutoff radius for polynomial. -angl.... Left cutoff angle for polynomial. -angr.... Right cutoff angle for polynomial. -la ..... Angle prefactor lambda. -zeta ... Angle term exponent zeta. -rc ..... Cutoff radius / right cutoff radius for polynomial. -a ...... Free parameter alpha (e.g. cutoff alpha). -ln ..... Line number in settings file. - -Short range atomic symmetry functions element O : -------------------------------------------------------------------------------------------------- - ind ec tp sbtp e1 e2 eta rs/rl rc angl angr la zeta a ln -------------------------------------------------------------------------------------------------- - 1 O 2 ct2 O 0.000E+00 0.000E+00 8.000E+00 0.00 100 - 2 O 2 ct2 Mg 0.000E+00 0.000E+00 8.000E+00 0.00 86 - 3 O 2 ct2 Al 0.000E+00 0.000E+00 8.000E+00 0.00 144 - 4 O 2 ct2 Au 0.000E+00 0.000E+00 8.000E+00 0.00 129 - 5 O 2 ct2 O 1.000E-03 0.000E+00 8.000E+00 0.00 101 - 6 O 2 ct2 O 2.000E-03 0.000E+00 8.000E+00 0.00 102 - 7 O 2 ct2 O 3.000E-03 0.000E+00 8.000E+00 0.00 103 - 8 O 2 ct2 Al 3.000E-03 0.000E+00 8.000E+00 0.00 145 - 9 O 2 ct2 O 4.000E-03 0.000E+00 8.000E+00 0.00 104 - 10 O 2 ct2 Mg 4.000E-03 0.000E+00 8.000E+00 0.00 87 - 11 O 2 ct2 Au 4.000E-03 0.000E+00 8.000E+00 0.00 130 - 12 O 2 ct2 O 5.000E-03 0.000E+00 8.000E+00 0.00 105 - 13 O 2 ct2 Al 5.000E-03 0.000E+00 8.000E+00 0.00 146 - 14 O 2 ct2 Mg 7.000E-03 0.000E+00 8.000E+00 0.00 88 - 15 O 2 ct2 Al 8.000E-03 0.000E+00 8.000E+00 0.00 147 - 16 O 2 ct2 Au 8.000E-03 0.000E+00 8.000E+00 0.00 131 - 17 O 2 ct2 Mg 1.000E-02 0.000E+00 8.000E+00 0.00 89 - 18 O 2 ct2 Al 1.100E-02 0.000E+00 8.000E+00 0.00 148 - 19 O 2 ct2 Au 1.300E-02 0.000E+00 8.000E+00 0.00 132 - 20 O 2 ct2 Mg 1.400E-02 0.000E+00 8.000E+00 0.00 90 - 21 O 2 ct2 Al 1.400E-02 0.000E+00 8.000E+00 0.00 149 - 22 O 2 ct2 Mg 1.800E-02 0.000E+00 8.000E+00 0.00 91 - 23 O 2 ct2 Au 1.800E-02 0.000E+00 8.000E+00 0.00 133 - 24 O 2 ct2 Au 2.400E-02 0.000E+00 8.000E+00 0.00 134 - 25 O 3 ct2 O O 0.000E+00 0.000E+00 8.000E+00 -1 1.0 0.00 273 - 26 O 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 -1 1.0 0.00 252 - 27 O 3 ct2 O Al 0.000E+00 0.000E+00 8.000E+00 -1 1.0 0.00 277 - 28 O 3 ct2 Mg Mg 0.000E+00 0.000E+00 8.000E+00 -1 1.0 0.00 243 - 29 O 3 ct2 Mg Al 0.000E+00 0.000E+00 8.000E+00 -1 1.0 0.00 261 - 30 O 3 ct2 Mg Au 0.000E+00 0.000E+00 8.000E+00 -1 1.0 0.00 268 - 31 O 3 ct2 O O 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 271 - 32 O 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 248 - 33 O 3 ct2 O Al 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 275 - 34 O 3 ct2 Mg Mg 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 239 - 35 O 3 ct2 Mg Al 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 257 - 36 O 3 ct2 Mg Au 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 266 - 37 O 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 -1 2.0 0.00 253 - 38 O 3 ct2 O Al 0.000E+00 0.000E+00 8.000E+00 -1 2.0 0.00 278 - 39 O 3 ct2 Mg Mg 0.000E+00 0.000E+00 8.000E+00 -1 2.0 0.00 244 - 40 O 3 ct2 Mg Al 0.000E+00 0.000E+00 8.000E+00 -1 2.0 0.00 262 - 41 O 3 ct2 Mg Au 0.000E+00 0.000E+00 8.000E+00 -1 2.0 0.00 269 - 42 O 3 ct2 O O 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 272 - 43 O 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 249 - 44 O 3 ct2 O Al 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 276 - 45 O 3 ct2 Mg Mg 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 240 - 46 O 3 ct2 Mg Al 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 258 - 47 O 3 ct2 Mg Au 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 267 - 48 O 3 ct2 Mg Mg 0.000E+00 0.000E+00 8.000E+00 -1 4.0 0.00 245 - 49 O 3 ct2 Mg Al 0.000E+00 0.000E+00 8.000E+00 -1 4.0 0.00 263 - 50 O 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 1 4.0 0.00 250 - 51 O 3 ct2 Mg Mg 0.000E+00 0.000E+00 8.000E+00 1 4.0 0.00 241 - 52 O 3 ct2 Mg Al 0.000E+00 0.000E+00 8.000E+00 1 4.0 0.00 259 - 53 O 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 1 8.0 0.00 251 -------------------------------------------------------------------------------------------------- -Short range atomic symmetry functions element Mg : -------------------------------------------------------------------------------------------------- - ind ec tp sbtp e1 e2 eta rs/rl rc angl angr la zeta a ln -------------------------------------------------------------------------------------------------- - 1 Mg 2 ct2 O 0.000E+00 0.000E+00 8.000E+00 0.00 93 - 2 Mg 2 ct2 Mg 0.000E+00 0.000E+00 8.000E+00 0.00 78 - 3 Mg 2 ct2 Al 0.000E+00 0.000E+00 8.000E+00 0.00 165 - 4 Mg 2 ct2 Au 0.000E+00 0.000E+00 8.000E+00 0.00 107 - 5 Mg 2 ct2 Mg 1.000E-03 0.000E+00 8.000E+00 0.00 79 - 6 Mg 2 ct2 Al 1.000E-03 0.000E+00 8.000E+00 0.00 166 - 7 Mg 2 ct2 Au 1.000E-03 0.000E+00 8.000E+00 0.00 108 - 8 Mg 2 ct2 Mg 2.000E-03 0.000E+00 8.000E+00 0.00 80 - 9 Mg 2 ct2 Al 2.000E-03 0.000E+00 8.000E+00 0.00 167 - 10 Mg 2 ct2 Au 2.000E-03 0.000E+00 8.000E+00 0.00 109 - 11 Mg 2 ct2 Mg 3.000E-03 0.000E+00 8.000E+00 0.00 81 - 12 Mg 2 ct2 Al 3.000E-03 0.000E+00 8.000E+00 0.00 168 - 13 Mg 2 ct2 Au 3.000E-03 0.000E+00 8.000E+00 0.00 110 - 14 Mg 2 ct2 O 4.000E-03 0.000E+00 8.000E+00 0.00 94 - 15 Mg 2 ct2 Mg 4.000E-03 0.000E+00 8.000E+00 0.00 82 - 16 Mg 2 ct2 Al 4.000E-03 0.000E+00 8.000E+00 0.00 169 - 17 Mg 2 ct2 Au 4.000E-03 0.000E+00 8.000E+00 0.00 111 - 18 Mg 2 ct2 Mg 5.000E-03 0.000E+00 8.000E+00 0.00 83 - 19 Mg 2 ct2 Al 5.000E-03 0.000E+00 8.000E+00 0.00 170 - 20 Mg 2 ct2 Au 5.000E-03 0.000E+00 8.000E+00 0.00 112 - 21 Mg 2 ct2 O 7.000E-03 0.000E+00 8.000E+00 0.00 95 - 22 Mg 2 ct2 O 1.000E-02 0.000E+00 8.000E+00 0.00 96 - 23 Mg 2 ct2 O 1.400E-02 0.000E+00 8.000E+00 0.00 97 - 24 Mg 2 ct2 O 1.800E-02 0.000E+00 8.000E+00 0.00 98 - 25 Mg 3 ct2 O O 0.000E+00 0.000E+00 8.000E+00 -1 1.0 0.00 210 - 26 Mg 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 -1 1.0 0.00 191 - 27 Mg 3 ct2 O Al 0.000E+00 0.000E+00 8.000E+00 -1 1.0 0.00 219 - 28 Mg 3 ct2 O Au 0.000E+00 0.000E+00 8.000E+00 -1 1.0 0.00 226 - 29 Mg 3 ct2 Mg Mg 0.000E+00 0.000E+00 8.000E+00 -1 1.0 0.00 184 - 30 Mg 3 ct2 O O 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 206 - 31 Mg 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 187 - 32 Mg 3 ct2 O Al 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 215 - 33 Mg 3 ct2 O Au 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 222 - 34 Mg 3 ct2 Mg Mg 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 180 - 35 Mg 3 ct2 O O 0.000E+00 0.000E+00 8.000E+00 -1 2.0 0.00 211 - 36 Mg 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 -1 2.0 0.00 192 - 37 Mg 3 ct2 O Au 0.000E+00 0.000E+00 8.000E+00 -1 2.0 0.00 227 - 38 Mg 3 ct2 O O 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 207 - 39 Mg 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 188 - 40 Mg 3 ct2 O Al 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 216 - 41 Mg 3 ct2 O Au 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 223 - 42 Mg 3 ct2 Mg Mg 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 181 - 43 Mg 3 ct2 O O 0.000E+00 0.000E+00 8.000E+00 -1 4.0 0.00 212 - 44 Mg 3 ct2 O O 0.000E+00 0.000E+00 8.000E+00 1 4.0 0.00 208 - 45 Mg 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 1 4.0 0.00 189 - 46 Mg 3 ct2 O Al 0.000E+00 0.000E+00 8.000E+00 1 4.0 0.00 217 - 47 Mg 3 ct2 O Au 0.000E+00 0.000E+00 8.000E+00 1 4.0 0.00 224 - 48 Mg 3 ct2 Mg Mg 0.000E+00 0.000E+00 8.000E+00 1 4.0 0.00 182 - 49 Mg 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 1 8.0 0.00 190 - 50 Mg 3 ct2 O Al 0.000E+00 0.000E+00 8.000E+00 1 8.0 0.00 218 - 51 Mg 3 ct2 O Au 0.000E+00 0.000E+00 8.000E+00 1 8.0 0.00 225 -------------------------------------------------------------------------------------------------- -Short range atomic symmetry functions element Al : -------------------------------------------------------------------------------------------------- - ind ec tp sbtp e1 e2 eta rs/rl rc angl angr la zeta a ln -------------------------------------------------------------------------------------------------- - 1 Al 2 ct2 O 0.000E+00 0.000E+00 8.000E+00 0.00 151 - 2 Al 2 ct2 Mg 0.000E+00 0.000E+00 8.000E+00 0.00 158 - 3 Al 2 ct2 Mg 1.000E-03 0.000E+00 8.000E+00 0.00 159 - 4 Al 2 ct2 Mg 2.000E-03 0.000E+00 8.000E+00 0.00 160 - 5 Al 2 ct2 O 3.000E-03 0.000E+00 8.000E+00 0.00 152 - 6 Al 2 ct2 Mg 3.000E-03 0.000E+00 8.000E+00 0.00 161 - 7 Al 2 ct2 Mg 4.000E-03 0.000E+00 8.000E+00 0.00 162 - 8 Al 2 ct2 O 5.000E-03 0.000E+00 8.000E+00 0.00 153 - 9 Al 2 ct2 Mg 5.000E-03 0.000E+00 8.000E+00 0.00 163 - 10 Al 2 ct2 O 8.000E-03 0.000E+00 8.000E+00 0.00 154 - 11 Al 2 ct2 O 1.100E-02 0.000E+00 8.000E+00 0.00 155 - 12 Al 2 ct2 O 1.400E-02 0.000E+00 8.000E+00 0.00 156 - 13 Al 3 ct2 O O 0.000E+00 0.000E+00 8.000E+00 -1 1.0 0.00 302 - 14 Al 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 -1 1.0 0.00 292 - 15 Al 3 ct2 O O 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 300 - 16 Al 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 290 - 17 Al 3 ct2 Mg Mg 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 285 - 18 Al 3 ct2 O O 0.000E+00 0.000E+00 8.000E+00 -1 2.0 0.00 303 - 19 Al 3 ct2 O O 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 301 - 20 Al 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 291 -------------------------------------------------------------------------------------------------- -Short range atomic symmetry functions element Au : -------------------------------------------------------------------------------------------------- - ind ec tp sbtp e1 e2 eta rs/rl rc angl angr la zeta a ln -------------------------------------------------------------------------------------------------- - 1 Au 2 ct2 O 0.000E+00 0.000E+00 8.000E+00 0.00 122 - 2 Au 2 ct2 Mg 0.000E+00 0.000E+00 8.000E+00 0.00 114 - 3 Au 2 ct2 Au 0.000E+00 0.000E+00 8.000E+00 0.00 136 - 4 Au 2 ct2 Mg 1.000E-03 0.000E+00 8.000E+00 0.00 115 - 5 Au 2 ct2 Mg 2.000E-03 0.000E+00 8.000E+00 0.00 116 - 6 Au 2 ct2 Mg 3.000E-03 0.000E+00 8.000E+00 0.00 117 - 7 Au 2 ct2 O 4.000E-03 0.000E+00 8.000E+00 0.00 123 - 8 Au 2 ct2 Mg 4.000E-03 0.000E+00 8.000E+00 0.00 118 - 9 Au 2 ct2 Au 4.000E-03 0.000E+00 8.000E+00 0.00 137 - 10 Au 2 ct2 Mg 5.000E-03 0.000E+00 8.000E+00 0.00 119 - 11 Au 2 ct2 O 8.000E-03 0.000E+00 8.000E+00 0.00 124 - 12 Au 2 ct2 Au 8.000E-03 0.000E+00 8.000E+00 0.00 138 - 13 Au 2 ct2 Au 1.200E-02 0.000E+00 8.000E+00 0.00 139 - 14 Au 2 ct2 O 1.300E-02 0.000E+00 8.000E+00 0.00 125 - 15 Au 2 ct2 Au 1.700E-02 0.000E+00 8.000E+00 0.00 140 - 16 Au 2 ct2 O 1.800E-02 0.000E+00 8.000E+00 0.00 126 - 17 Au 2 ct2 Au 2.200E-02 0.000E+00 8.000E+00 0.00 141 - 18 Au 2 ct2 O 2.400E-02 0.000E+00 8.000E+00 0.00 127 - 19 Au 3 ct2 O Au 0.000E+00 0.000E+00 8.000E+00 1 -2.0 0.00 340 - 20 Au 3 ct2 O Au 0.000E+00 0.000E+00 8.000E+00 1 -1.0 0.00 339 - 21 Au 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 -1 1.0 0.00 324 - 22 Au 3 ct2 O O 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 332 - 23 Au 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 322 - 24 Au 3 ct2 Mg Mg 0.000E+00 0.000E+00 8.000E+00 1 1.0 0.00 317 - 25 Au 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 -1 2.0 0.00 325 - 26 Au 3 ct2 O Mg 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 323 - 27 Au 3 ct2 Mg Mg 0.000E+00 0.000E+00 8.000E+00 1 2.0 0.00 318 -------------------------------------------------------------------------------------------------- -Minimum cutoff radius for element O: 8.000000 -Minimum cutoff radius for element Mg: 8.000000 -Minimum cutoff radius for element Al: 8.000000 -Minimum cutoff radius for element Au: 8.000000 -Maximum cutoff radius (global) : 8.000000 -******************************************************************************* - -*** SETUP: SYMMETRY FUNCTION MEMORY ******************************************* - -Symmetry function derivatives memory table for element O : -------------------------------------------------------------------------------- -Relevant symmetry functions for neighbors with element: -- O: 19 of 53 ( 35.8 %) -- Mg: 28 of 53 ( 52.8 %) -- Al: 16 of 53 ( 30.2 %) -- Au: 10 of 53 ( 18.9 %) -------------------------------------------------------------------------------- -Symmetry function derivatives memory table for element Mg : -------------------------------------------------------------------------------- -Relevant symmetry functions for neighbors with element: -- O: 29 of 51 ( 56.9 %) -- Mg: 16 of 51 ( 31.4 %) -- Al: 11 of 51 ( 21.6 %) -- Au: 12 of 51 ( 23.5 %) -------------------------------------------------------------------------------- -Symmetry function derivatives memory table for element Al : -------------------------------------------------------------------------------- -Relevant symmetry functions for neighbors with element: -- O: 13 of 20 ( 65.0 %) -- Mg: 10 of 20 ( 50.0 %) -- Al: 0 of 20 ( 0.0 %) -- Au: 0 of 20 ( 0.0 %) -------------------------------------------------------------------------------- -Symmetry function derivatives memory table for element Au : -------------------------------------------------------------------------------- -Relevant symmetry functions for neighbors with element: -- O: 13 of 27 ( 48.1 %) -- Mg: 12 of 27 ( 44.4 %) -- Al: 0 of 27 ( 0.0 %) -- Au: 8 of 27 ( 29.6 %) -------------------------------------------------------------------------------- -******************************************************************************* - -*** SETUP: SYMMETRY FUNCTION CACHE ******************************************** - -Element O: in total 8 caches, used 18.25 times on average. -Element Mg: in total 8 caches, used 17.00 times on average. -Element Al: in total 4 caches, used 11.50 times on average. -Element Au: in total 6 caches, used 11.00 times on average. -******************************************************************************* - -*** SETUP: SYMMETRY FUNCTION GROUPS ******************************************* - -Abbreviations: --------------- -ind .... Symmetry function index. -ec ..... Central atom element. -tp ..... Symmetry function type. -sbtp ... Symmetry function subtype (e.g. cutoff type). -e1 ..... Neighbor 1 element. -e2 ..... Neighbor 2 element. -eta .... Gaussian width eta. -rs/rl... Shift distance of Gaussian or left cutoff radius for polynomial. -angl.... Left cutoff angle for polynomial. -angr.... Right cutoff angle for polynomial. -la ..... Angle prefactor lambda. -zeta ... Angle term exponent zeta. -rc ..... Cutoff radius / right cutoff radius for polynomial. -a ...... Free parameter alpha (e.g. cutoff alpha). -ln ..... Line number in settings file. -mi ..... Member index. -sfi .... Symmetry function index. -e ...... Recalculate exponential term. - -Short range atomic symmetry function groups element O : ----------------------------------------------------------------------------------------------------------- - ind ec tp sbtp e1 e2 eta rs/rl rc angl angr la zeta a ln mi sfi e ----------------------------------------------------------------------------------------------------------- - 1 O 2 ct2 O * * 8.000E+00 0.00 * * * - - - - - - 0.000E+00 0.000E+00 - - 100 1 1 - - - - - - 1.000E-03 0.000E+00 - - 101 2 5 - - - - - - 2.000E-03 0.000E+00 - - 102 3 6 - - - - - - 3.000E-03 0.000E+00 - - 103 4 7 - - - - - - 4.000E-03 0.000E+00 - - 104 5 9 - - - - - - 5.000E-03 0.000E+00 - - 105 6 12 - 2 O 2 ct2 Mg * * 8.000E+00 0.00 * * * - - - - - - 0.000E+00 0.000E+00 - - 86 1 2 - - - - - - 4.000E-03 0.000E+00 - - 87 2 10 - - - - - - 7.000E-03 0.000E+00 - - 88 3 14 - - - - - - 1.000E-02 0.000E+00 - - 89 4 17 - - - - - - 1.400E-02 0.000E+00 - - 90 5 20 - - - - - - 1.800E-02 0.000E+00 - - 91 6 22 - 3 O 2 ct2 Al * * 8.000E+00 0.00 * * * - - - - - - 0.000E+00 0.000E+00 - - 144 1 3 - - - - - - 3.000E-03 0.000E+00 - - 145 2 8 - - - - - - 5.000E-03 0.000E+00 - - 146 3 13 - - - - - - 8.000E-03 0.000E+00 - - 147 4 15 - - - - - - 1.100E-02 0.000E+00 - - 148 5 18 - - - - - - 1.400E-02 0.000E+00 - - 149 6 21 - 4 O 2 ct2 Au * * 8.000E+00 0.00 * * * - - - - - - 0.000E+00 0.000E+00 - - 129 1 4 - - - - - - 4.000E-03 0.000E+00 - - 130 2 11 - - - - - - 8.000E-03 0.000E+00 - - 131 3 16 - - - - - - 1.300E-02 0.000E+00 - - 132 4 19 - - - - - - 1.800E-02 0.000E+00 - - 133 5 23 - - - - - - 2.400E-02 0.000E+00 - - 134 6 24 - 5 O 3 ct2 O O * * 8.000E+00 * * 0.00 * * * * - - - - - - - 0.000E+00 0.000E+00 - -1 1.0 - 273 1 25 1 - - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 271 2 31 0 - - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 272 3 42 0 - 6 O 3 ct2 O Mg * * 8.000E+00 * * 0.00 * * * * - - - - - - - 0.000E+00 0.000E+00 - -1 1.0 - 252 1 26 1 - - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 248 2 32 0 - - - - - - - 0.000E+00 0.000E+00 - -1 2.0 - 253 3 37 0 - - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 249 4 43 0 - - - - - - - 0.000E+00 0.000E+00 - 1 4.0 - 250 5 50 0 - - - - - - - 0.000E+00 0.000E+00 - 1 8.0 - 251 6 53 0 - 7 O 3 ct2 O Al * * 8.000E+00 * * 0.00 * * * * - - - - - - - 0.000E+00 0.000E+00 - -1 1.0 - 277 1 27 1 - - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 275 2 33 0 - - - - - - - 0.000E+00 0.000E+00 - -1 2.0 - 278 3 38 0 - - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 276 4 44 0 - 8 O 3 ct2 Mg Mg * * 8.000E+00 * * 0.00 * * * * - - - - - - - 0.000E+00 0.000E+00 - -1 1.0 - 243 1 28 1 - - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 239 2 34 0 - - - - - - - 0.000E+00 0.000E+00 - -1 2.0 - 244 3 39 0 - - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 240 4 45 0 - - - - - - - 0.000E+00 0.000E+00 - -1 4.0 - 245 5 48 0 - - - - - - - 0.000E+00 0.000E+00 - 1 4.0 - 241 6 51 0 - 9 O 3 ct2 Mg Al * * 8.000E+00 * * 0.00 * * * * - - - - - - - 0.000E+00 0.000E+00 - -1 1.0 - 261 1 29 1 - - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 257 2 35 0 - - - - - - - 0.000E+00 0.000E+00 - -1 2.0 - 262 3 40 0 - - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 258 4 46 0 - - - - - - - 0.000E+00 0.000E+00 - -1 4.0 - 263 5 49 0 - - - - - - - 0.000E+00 0.000E+00 - 1 4.0 - 259 6 52 0 - 10 O 3 ct2 Mg Au * * 8.000E+00 * * 0.00 * * * * - - - - - - - 0.000E+00 0.000E+00 - -1 1.0 - 268 1 30 1 - - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 266 2 36 0 - - - - - - - 0.000E+00 0.000E+00 - -1 2.0 - 269 3 41 0 - - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 267 4 47 0 ----------------------------------------------------------------------------------------------------------- -Short range atomic symmetry function groups element Mg : ----------------------------------------------------------------------------------------------------------- - ind ec tp sbtp e1 e2 eta rs/rl rc angl angr la zeta a ln mi sfi e ----------------------------------------------------------------------------------------------------------- - 1 Mg 2 ct2 O * * 8.000E+00 0.00 * * * - - - - - - 0.000E+00 0.000E+00 - - 93 1 1 - - - - - - 4.000E-03 0.000E+00 - - 94 2 14 - - - - - - 7.000E-03 0.000E+00 - - 95 3 21 - - - - - - 1.000E-02 0.000E+00 - - 96 4 22 - - - - - - 1.400E-02 0.000E+00 - - 97 5 23 - - - - - - 1.800E-02 0.000E+00 - - 98 6 24 - 2 Mg 2 ct2 Mg * * 8.000E+00 0.00 * * * - - - - - - 0.000E+00 0.000E+00 - - 78 1 2 - - - - - - 1.000E-03 0.000E+00 - - 79 2 5 - - - - - - 2.000E-03 0.000E+00 - - 80 3 8 - - - - - - 3.000E-03 0.000E+00 - - 81 4 11 - - - - - - 4.000E-03 0.000E+00 - - 82 5 15 - - - - - - 5.000E-03 0.000E+00 - - 83 6 18 - 3 Mg 2 ct2 Al * * 8.000E+00 0.00 * * * - - - - - - 0.000E+00 0.000E+00 - - 165 1 3 - - - - - - 1.000E-03 0.000E+00 - - 166 2 6 - - - - - - 2.000E-03 0.000E+00 - - 167 3 9 - - - - - - 3.000E-03 0.000E+00 - - 168 4 12 - - - - - - 4.000E-03 0.000E+00 - - 169 5 16 - - - - - - 5.000E-03 0.000E+00 - - 170 6 19 - 4 Mg 2 ct2 Au * * 8.000E+00 0.00 * * * - - - - - - 0.000E+00 0.000E+00 - - 107 1 4 - - - - - - 1.000E-03 0.000E+00 - - 108 2 7 - - - - - - 2.000E-03 0.000E+00 - - 109 3 10 - - - - - - 3.000E-03 0.000E+00 - - 110 4 13 - - - - - - 4.000E-03 0.000E+00 - - 111 5 17 - - - - - - 5.000E-03 0.000E+00 - - 112 6 20 - 5 Mg 3 ct2 O O * * 8.000E+00 * * 0.00 * * * * - - - - - - - 0.000E+00 0.000E+00 - -1 1.0 - 210 1 25 1 - - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 206 2 30 0 - - - - - - - 0.000E+00 0.000E+00 - -1 2.0 - 211 3 35 0 - - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 207 4 38 0 - - - - - - - 0.000E+00 0.000E+00 - -1 4.0 - 212 5 43 0 - - - - - - - 0.000E+00 0.000E+00 - 1 4.0 - 208 6 44 0 - 6 Mg 3 ct2 O Mg * * 8.000E+00 * * 0.00 * * * * - - - - - - - 0.000E+00 0.000E+00 - -1 1.0 - 191 1 26 1 - - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 187 2 31 0 - - - - - - - 0.000E+00 0.000E+00 - -1 2.0 - 192 3 36 0 - - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 188 4 39 0 - - - - - - - 0.000E+00 0.000E+00 - 1 4.0 - 189 5 45 0 - - - - - - - 0.000E+00 0.000E+00 - 1 8.0 - 190 6 49 0 - 7 Mg 3 ct2 O Al * * 8.000E+00 * * 0.00 * * * * - - - - - - - 0.000E+00 0.000E+00 - -1 1.0 - 219 1 27 1 - - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 215 2 32 0 - - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 216 3 40 0 - - - - - - - 0.000E+00 0.000E+00 - 1 4.0 - 217 4 46 0 - - - - - - - 0.000E+00 0.000E+00 - 1 8.0 - 218 5 50 0 - 8 Mg 3 ct2 O Au * * 8.000E+00 * * 0.00 * * * * - - - - - - - 0.000E+00 0.000E+00 - -1 1.0 - 226 1 28 1 - - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 222 2 33 0 - - - - - - - 0.000E+00 0.000E+00 - -1 2.0 - 227 3 37 0 - - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 223 4 41 0 - - - - - - - 0.000E+00 0.000E+00 - 1 4.0 - 224 5 47 0 - - - - - - - 0.000E+00 0.000E+00 - 1 8.0 - 225 6 51 0 - 9 Mg 3 ct2 Mg Mg * * 8.000E+00 * * 0.00 * * * * - - - - - - - 0.000E+00 0.000E+00 - -1 1.0 - 184 1 29 1 - - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 180 2 34 0 - - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 181 3 42 0 - - - - - - - 0.000E+00 0.000E+00 - 1 4.0 - 182 4 48 0 ----------------------------------------------------------------------------------------------------------- -Short range atomic symmetry function groups element Al : ----------------------------------------------------------------------------------------------------------- - ind ec tp sbtp e1 e2 eta rs/rl rc angl angr la zeta a ln mi sfi e ----------------------------------------------------------------------------------------------------------- - 1 Al 2 ct2 O * * 8.000E+00 0.00 * * * - - - - - - 0.000E+00 0.000E+00 - - 151 1 1 - - - - - - 3.000E-03 0.000E+00 - - 152 2 5 - - - - - - 5.000E-03 0.000E+00 - - 153 3 8 - - - - - - 8.000E-03 0.000E+00 - - 154 4 10 - - - - - - 1.100E-02 0.000E+00 - - 155 5 11 - - - - - - 1.400E-02 0.000E+00 - - 156 6 12 - 2 Al 2 ct2 Mg * * 8.000E+00 0.00 * * * - - - - - - 0.000E+00 0.000E+00 - - 158 1 2 - - - - - - 1.000E-03 0.000E+00 - - 159 2 3 - - - - - - 2.000E-03 0.000E+00 - - 160 3 4 - - - - - - 3.000E-03 0.000E+00 - - 161 4 6 - - - - - - 4.000E-03 0.000E+00 - - 162 5 7 - - - - - - 5.000E-03 0.000E+00 - - 163 6 9 - 3 Al 3 ct2 O O * * 8.000E+00 * * 0.00 * * * * - - - - - - - 0.000E+00 0.000E+00 - -1 1.0 - 302 1 13 1 - - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 300 2 15 0 - - - - - - - 0.000E+00 0.000E+00 - -1 2.0 - 303 3 18 0 - - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 301 4 19 0 - 4 Al 3 ct2 O Mg * * 8.000E+00 * * 0.00 * * * * - - - - - - - 0.000E+00 0.000E+00 - -1 1.0 - 292 1 14 1 - - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 290 2 16 0 - - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 291 3 20 0 - 5 Al 3 ct2 Mg Mg * * 8.000E+00 * * 0.00 * * * * - - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 285 1 17 1 ----------------------------------------------------------------------------------------------------------- -Short range atomic symmetry function groups element Au : ----------------------------------------------------------------------------------------------------------- - ind ec tp sbtp e1 e2 eta rs/rl rc angl angr la zeta a ln mi sfi e ----------------------------------------------------------------------------------------------------------- - 1 Au 2 ct2 O * * 8.000E+00 0.00 * * * - - - - - - 0.000E+00 0.000E+00 - - 122 1 1 - - - - - - 4.000E-03 0.000E+00 - - 123 2 7 - - - - - - 8.000E-03 0.000E+00 - - 124 3 11 - - - - - - 1.300E-02 0.000E+00 - - 125 4 14 - - - - - - 1.800E-02 0.000E+00 - - 126 5 16 - - - - - - 2.400E-02 0.000E+00 - - 127 6 18 - 2 Au 2 ct2 Mg * * 8.000E+00 0.00 * * * - - - - - - 0.000E+00 0.000E+00 - - 114 1 2 - - - - - - 1.000E-03 0.000E+00 - - 115 2 4 - - - - - - 2.000E-03 0.000E+00 - - 116 3 5 - - - - - - 3.000E-03 0.000E+00 - - 117 4 6 - - - - - - 4.000E-03 0.000E+00 - - 118 5 8 - - - - - - 5.000E-03 0.000E+00 - - 119 6 10 - 3 Au 2 ct2 Au * * 8.000E+00 0.00 * * * - - - - - - 0.000E+00 0.000E+00 - - 136 1 3 - - - - - - 4.000E-03 0.000E+00 - - 137 2 9 - - - - - - 8.000E-03 0.000E+00 - - 138 3 12 - - - - - - 1.200E-02 0.000E+00 - - 139 4 13 - - - - - - 1.700E-02 0.000E+00 - - 140 5 15 - - - - - - 2.200E-02 0.000E+00 - - 141 6 17 - 4 Au 3 ct2 O O * * 8.000E+00 * * 0.00 * * * * - - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 332 1 22 1 - 5 Au 3 ct2 O Mg * * 8.000E+00 * * 0.00 * * * * - - - - - - - 0.000E+00 0.000E+00 - -1 1.0 - 324 1 21 1 - - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 322 2 23 0 - - - - - - - 0.000E+00 0.000E+00 - -1 2.0 - 325 3 25 0 - - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 323 4 26 0 - 6 Au 3 ct2 O Au * * 8.000E+00 * * 0.00 * * * * - - - - - - - 0.000E+00 0.000E+00 - 1 -2.0 - 340 1 19 1 - - - - - - - 0.000E+00 0.000E+00 - 1 -1.0 - 339 2 20 0 - 7 Au 3 ct2 Mg Mg * * 8.000E+00 * * 0.00 * * * * - - - - - - - 0.000E+00 0.000E+00 - 1 1.0 - 317 1 24 1 - - - - - - - 0.000E+00 0.000E+00 - 1 2.0 - 318 2 27 0 ----------------------------------------------------------------------------------------------------------- -******************************************************************************* - -*** SETUP: NEURAL NETWORKS **************************************************** - -Normalize neurons (all elements): 0 -------------------------------------------------------------------------------- -Atomic electronegativity NN for element O : -Number of weights : 1035 -Number of biases : 31 -Number of connections: 1066 -Architecture 53 15 15 1 -------------------------------------------------------------------------------- - 1 G t t l - 2 G t t - 3 G t t - 4 G t t - 5 G t t - 6 G t t - 7 G t t - 8 G t t - 9 G t t - 10 G t t - 11 G t t - 12 G t t - 13 G t t - 14 G t t - 15 G t t - 16 G - 17 G - 18 G - 19 G - 20 G - 21 G - 22 G - 23 G - 24 G - 25 G - 26 G - 27 G - 28 G - 29 G - 30 G - 31 G - 32 G - 33 G - 34 G - 35 G - 36 G - 37 G - 38 G - 39 G - 40 G - 41 G - 42 G - 43 G - 44 G - 45 G - 46 G - 47 G - 48 G - 49 G - 50 G - 51 G - 52 G - 53 G -------------------------------------------------------------------------------- -Atomic electronegativity NN for element Mg : -Number of weights : 1005 -Number of biases : 31 -Number of connections: 1036 -Architecture 51 15 15 1 -------------------------------------------------------------------------------- - 1 G t t l - 2 G t t - 3 G t t - 4 G t t - 5 G t t - 6 G t t - 7 G t t - 8 G t t - 9 G t t - 10 G t t - 11 G t t - 12 G t t - 13 G t t - 14 G t t - 15 G t t - 16 G - 17 G - 18 G - 19 G - 20 G - 21 G - 22 G - 23 G - 24 G - 25 G - 26 G - 27 G - 28 G - 29 G - 30 G - 31 G - 32 G - 33 G - 34 G - 35 G - 36 G - 37 G - 38 G - 39 G - 40 G - 41 G - 42 G - 43 G - 44 G - 45 G - 46 G - 47 G - 48 G - 49 G - 50 G - 51 G -------------------------------------------------------------------------------- -Atomic electronegativity NN for element Al : -Number of weights : 540 -Number of biases : 31 -Number of connections: 571 -Architecture 20 15 15 1 -------------------------------------------------------------------------------- - 1 G t t l - 2 G t t - 3 G t t - 4 G t t - 5 G t t - 6 G t t - 7 G t t - 8 G t t - 9 G t t - 10 G t t - 11 G t t - 12 G t t - 13 G t t - 14 G t t - 15 G t t - 16 G - 17 G - 18 G - 19 G - 20 G -------------------------------------------------------------------------------- -Atomic electronegativity NN for element Au : -Number of weights : 645 -Number of biases : 31 -Number of connections: 676 -Architecture 27 15 15 1 -------------------------------------------------------------------------------- - 1 G t t l - 2 G t t - 3 G t t - 4 G t t - 5 G t t - 6 G t t - 7 G t t - 8 G t t - 9 G t t - 10 G t t - 11 G t t - 12 G t t - 13 G t t - 14 G t t - 15 G t t - 16 G - 17 G - 18 G - 19 G - 20 G - 21 G - 22 G - 23 G - 24 G - 25 G - 26 G - 27 G -------------------------------------------------------------------------------- -Atomic short range NN for element O : -Number of weights : 1050 -Number of biases : 31 -Number of connections: 1081 -Architecture 54 15 15 1 -------------------------------------------------------------------------------- - 1 G t t l - 2 G t t - 3 G t t - 4 G t t - 5 G t t - 6 G t t - 7 G t t - 8 G t t - 9 G t t - 10 G t t - 11 G t t - 12 G t t - 13 G t t - 14 G t t - 15 G t t - 16 G - 17 G - 18 G - 19 G - 20 G - 21 G - 22 G - 23 G - 24 G - 25 G - 26 G - 27 G - 28 G - 29 G - 30 G - 31 G - 32 G - 33 G - 34 G - 35 G - 36 G - 37 G - 38 G - 39 G - 40 G - 41 G - 42 G - 43 G - 44 G - 45 G - 46 G - 47 G - 48 G - 49 G - 50 G - 51 G - 52 G - 53 G - 54 G -------------------------------------------------------------------------------- -Atomic short range NN for element Mg : -Number of weights : 1020 -Number of biases : 31 -Number of connections: 1051 -Architecture 52 15 15 1 -------------------------------------------------------------------------------- - 1 G t t l - 2 G t t - 3 G t t - 4 G t t - 5 G t t - 6 G t t - 7 G t t - 8 G t t - 9 G t t - 10 G t t - 11 G t t - 12 G t t - 13 G t t - 14 G t t - 15 G t t - 16 G - 17 G - 18 G - 19 G - 20 G - 21 G - 22 G - 23 G - 24 G - 25 G - 26 G - 27 G - 28 G - 29 G - 30 G - 31 G - 32 G - 33 G - 34 G - 35 G - 36 G - 37 G - 38 G - 39 G - 40 G - 41 G - 42 G - 43 G - 44 G - 45 G - 46 G - 47 G - 48 G - 49 G - 50 G - 51 G - 52 G -------------------------------------------------------------------------------- -Atomic short range NN for element Al : -Number of weights : 555 -Number of biases : 31 -Number of connections: 586 -Architecture 21 15 15 1 -------------------------------------------------------------------------------- - 1 G t t l - 2 G t t - 3 G t t - 4 G t t - 5 G t t - 6 G t t - 7 G t t - 8 G t t - 9 G t t - 10 G t t - 11 G t t - 12 G t t - 13 G t t - 14 G t t - 15 G t t - 16 G - 17 G - 18 G - 19 G - 20 G - 21 G -------------------------------------------------------------------------------- -Atomic short range NN for element Au : -Number of weights : 660 -Number of biases : 31 -Number of connections: 691 -Architecture 28 15 15 1 -------------------------------------------------------------------------------- - 1 G t t l - 2 G t t - 3 G t t - 4 G t t - 5 G t t - 6 G t t - 7 G t t - 8 G t t - 9 G t t - 10 G t t - 11 G t t - 12 G t t - 13 G t t - 14 G t t - 15 G t t - 16 G - 17 G - 18 G - 19 G - 20 G - 21 G - 22 G - 23 G - 24 G - 25 G - 26 G - 27 G - 28 G -------------------------------------------------------------------------------- -******************************************************************************* - -*** SETUP: SYMMETRY FUNCTION SCALING ****************************************** - -Equal scaling type for all symmetry functions: -Scaling type::ST_SCALECENTER (3) -Gs = Smin + (Smax - Smin) * (G - Gmean) / (Gmax - Gmin) -WARNING: Keyword "scale_min_short" not found. - Default value for Smin = 0.0. -WARNING: Keyword "scale_max_short" not found. - Default value for Smax = 1.0. -Smin = 0.000000 -Smax = 1.000000 -Symmetry function scaling statistics from file: scaling.data -------------------------------------------------------------------------------- - -Abbreviations: --------------- -ind ..... Symmetry function index. -min ..... Minimum symmetry function value. -max ..... Maximum symmetry function value. -mean .... Mean symmetry function value. -sigma ... Standard deviation of symmetry function values. -sf ...... Scaling factor for derivatives. -Smin .... Desired minimum scaled symmetry function value. -Smax .... Desired maximum scaled symmetry function value. -t ....... Scaling type. - -Scaling data for symmetry functions element O : -------------------------------------------------------------------------------- - ind min max mean sigma sf Smin Smax t -------------------------------------------------------------------------------- - 1 1.57E-01 2.80E-01 2.34E-01 0.00E+00 8.12E+00 0.00 1.00 3 - 2 3.79E-01 6.22E-01 5.46E-01 0.00E+00 4.12E+00 0.00 1.00 3 - 3 0.00E+00 2.05E-01 1.66E-02 0.00E+00 4.87E+00 0.00 1.00 3 - 4 0.00E+00 1.67E-01 1.16E-03 0.00E+00 5.98E+00 0.00 1.00 3 - 5 1.52E-01 2.71E-01 2.27E-01 0.00E+00 8.37E+00 0.00 1.00 3 - 6 1.47E-01 2.63E-01 2.19E-01 0.00E+00 8.62E+00 0.00 1.00 3 - 7 1.42E-01 2.55E-01 2.12E-01 0.00E+00 8.88E+00 0.00 1.00 3 - 8 0.00E+00 1.96E-01 1.57E-02 0.00E+00 5.11E+00 0.00 1.00 3 - 9 1.37E-01 2.47E-01 2.06E-01 0.00E+00 9.15E+00 0.00 1.00 3 - 10 3.54E-01 5.82E-01 5.10E-01 0.00E+00 4.37E+00 0.00 1.00 3 - 11 0.00E+00 1.61E-01 1.05E-03 0.00E+00 6.20E+00 0.00 1.00 3 - 12 1.33E-01 2.39E-01 1.99E-01 0.00E+00 9.43E+00 0.00 1.00 3 - 13 0.00E+00 1.90E-01 1.52E-02 0.00E+00 5.27E+00 0.00 1.00 3 - 14 3.36E-01 5.54E-01 4.85E-01 0.00E+00 4.58E+00 0.00 1.00 3 - 15 0.00E+00 1.81E-01 1.45E-02 0.00E+00 5.52E+00 0.00 1.00 3 - 16 0.00E+00 1.55E-01 9.47E-04 0.00E+00 6.44E+00 0.00 1.00 3 - 17 3.19E-01 5.28E-01 4.61E-01 0.00E+00 4.79E+00 0.00 1.00 3 - 18 0.00E+00 1.73E-01 1.37E-02 0.00E+00 5.78E+00 0.00 1.00 3 - 19 0.00E+00 1.48E-01 8.40E-04 0.00E+00 6.74E+00 0.00 1.00 3 - 20 2.98E-01 4.95E-01 4.31E-01 0.00E+00 5.08E+00 0.00 1.00 3 - 21 0.00E+00 1.65E-01 1.31E-02 0.00E+00 6.05E+00 0.00 1.00 3 - 22 2.78E-01 4.64E-01 4.03E-01 0.00E+00 5.38E+00 0.00 1.00 3 - 23 0.00E+00 1.42E-01 7.47E-04 0.00E+00 7.06E+00 0.00 1.00 3 - 24 0.00E+00 1.34E-01 6.52E-04 0.00E+00 7.46E+00 0.00 1.00 3 - 25 4.58E-05 1.53E-04 1.06E-04 0.00E+00 9.33E+03 0.00 1.00 3 - 26 6.81E-04 1.73E-03 1.35E-03 0.00E+00 9.49E+02 0.00 1.00 3 - 27 0.00E+00 5.81E-04 4.36E-05 0.00E+00 1.72E+03 0.00 1.00 3 - 28 6.88E-04 3.09E-03 2.09E-03 0.00E+00 4.16E+02 0.00 1.00 3 - 29 0.00E+00 1.98E-03 1.40E-04 0.00E+00 5.06E+02 0.00 1.00 3 - 30 0.00E+00 2.86E-03 6.89E-06 0.00E+00 3.50E+02 0.00 1.00 3 - 31 1.41E-04 4.59E-04 3.18E-04 0.00E+00 3.15E+03 0.00 1.00 3 - 32 3.88E-03 9.57E-03 7.51E-03 0.00E+00 1.76E+02 0.00 1.00 3 - 33 0.00E+00 3.17E-03 2.42E-04 0.00E+00 3.15E+02 0.00 1.00 3 - 34 7.24E-04 3.19E-03 2.19E-03 0.00E+00 4.05E+02 0.00 1.00 3 - 35 0.00E+00 2.02E-03 1.46E-04 0.00E+00 4.96E+02 0.00 1.00 3 - 36 0.00E+00 2.85E-03 8.77E-06 0.00E+00 3.51E+02 0.00 1.00 3 - 37 1.08E-04 2.99E-04 2.27E-04 0.00E+00 5.26E+03 0.00 1.00 3 - 38 0.00E+00 1.00E-04 7.40E-06 0.00E+00 9.99E+03 0.00 1.00 3 - 39 3.38E-04 1.53E-03 1.04E-03 0.00E+00 8.36E+02 0.00 1.00 3 - 40 0.00E+00 9.86E-04 6.91E-05 0.00E+00 1.01E+03 0.00 1.00 3 - 41 0.00E+00 1.45E-03 3.25E-06 0.00E+00 6.89E+02 0.00 1.00 3 - 42 1.06E-04 3.44E-04 2.39E-04 0.00E+00 4.20E+03 0.00 1.00 3 - 43 3.31E-03 8.13E-03 6.39E-03 0.00E+00 2.08E+02 0.00 1.00 3 - 44 0.00E+00 2.70E-03 2.06E-04 0.00E+00 3.71E+02 0.00 1.00 3 - 45 3.76E-04 1.64E-03 1.13E-03 0.00E+00 7.92E+02 0.00 1.00 3 - 46 0.00E+00 1.03E-03 7.59E-05 0.00E+00 9.75E+02 0.00 1.00 3 - 47 0.00E+00 1.44E-03 5.14E-06 0.00E+00 6.93E+02 0.00 1.00 3 - 48 8.32E-05 3.82E-04 2.58E-04 0.00E+00 3.35E+03 0.00 1.00 3 - 49 0.00E+00 2.48E-04 1.72E-05 0.00E+00 4.04E+03 0.00 1.00 3 - 50 2.42E-03 5.91E-03 4.65E-03 0.00E+00 2.86E+02 0.00 1.00 3 - 51 1.08E-04 4.64E-04 3.22E-04 0.00E+00 2.81E+03 0.00 1.00 3 - 52 0.00E+00 2.74E-04 2.17E-05 0.00E+00 3.65E+03 0.00 1.00 3 - 53 1.29E-03 3.15E-03 2.48E-03 0.00E+00 5.37E+02 0.00 1.00 3 -------------------------------------------------------------------------------- -Scaling data for symmetry functions element Mg : -------------------------------------------------------------------------------- - ind min max mean sigma sf Smin Smax t -------------------------------------------------------------------------------- - 1 4.65E-01 6.23E-01 5.61E-01 0.00E+00 6.35E+00 0.00 1.00 3 - 2 1.20E-01 2.78E-01 2.26E-01 0.00E+00 6.31E+00 0.00 1.00 3 - 3 0.00E+00 5.23E-02 7.52E-03 0.00E+00 1.91E+01 0.00 1.00 3 - 4 0.00E+00 8.23E-02 1.28E-03 0.00E+00 1.21E+01 0.00 1.00 3 - 5 1.16E-01 2.70E-01 2.19E-01 0.00E+00 6.51E+00 0.00 1.00 3 - 6 0.00E+00 5.07E-02 7.28E-03 0.00E+00 1.97E+01 0.00 1.00 3 - 7 0.00E+00 8.08E-02 1.24E-03 0.00E+00 1.24E+01 0.00 1.00 3 - 8 1.12E-01 2.61E-01 2.12E-01 0.00E+00 6.72E+00 0.00 1.00 3 - 9 0.00E+00 4.92E-02 7.05E-03 0.00E+00 2.03E+01 0.00 1.00 3 - 10 0.00E+00 7.93E-02 1.21E-03 0.00E+00 1.26E+01 0.00 1.00 3 - 11 1.09E-01 2.53E-01 2.05E-01 0.00E+00 6.93E+00 0.00 1.00 3 - 12 0.00E+00 4.77E-02 6.82E-03 0.00E+00 2.10E+01 0.00 1.00 3 - 13 0.00E+00 7.78E-02 1.17E-03 0.00E+00 1.29E+01 0.00 1.00 3 - 14 4.34E-01 5.83E-01 5.24E-01 0.00E+00 6.71E+00 0.00 1.00 3 - 15 1.05E-01 2.45E-01 1.98E-01 0.00E+00 7.15E+00 0.00 1.00 3 - 16 0.00E+00 4.62E-02 6.60E-03 0.00E+00 2.16E+01 0.00 1.00 3 - 17 0.00E+00 7.63E-02 1.13E-03 0.00E+00 1.31E+01 0.00 1.00 3 - 18 1.02E-01 2.37E-01 1.92E-01 0.00E+00 7.37E+00 0.00 1.00 3 - 19 0.00E+00 4.48E-02 6.39E-03 0.00E+00 2.23E+01 0.00 1.00 3 - 20 0.00E+00 7.49E-02 1.10E-03 0.00E+00 1.34E+01 0.00 1.00 3 - 21 4.12E-01 5.55E-01 4.98E-01 0.00E+00 7.00E+00 0.00 1.00 3 - 22 3.91E-01 5.29E-01 4.74E-01 0.00E+00 7.29E+00 0.00 1.00 3 - 23 3.65E-01 4.95E-01 4.43E-01 0.00E+00 7.69E+00 0.00 1.00 3 - 24 3.41E-01 4.64E-01 4.15E-01 0.00E+00 8.12E+00 0.00 1.00 3 - 25 1.30E-03 3.07E-03 2.23E-03 0.00E+00 5.65E+02 0.00 1.00 3 - 26 6.58E-04 1.75E-03 1.34E-03 0.00E+00 9.18E+02 0.00 1.00 3 - 27 0.00E+00 3.44E-04 4.49E-05 0.00E+00 2.91E+03 0.00 1.00 3 - 28 0.00E+00 5.37E-04 3.40E-06 0.00E+00 1.86E+03 0.00 1.00 3 - 29 1.59E-05 1.50E-04 9.83E-05 0.00E+00 7.45E+03 0.00 1.00 3 - 30 1.38E-03 3.20E-03 2.33E-03 0.00E+00 5.50E+02 0.00 1.00 3 - 31 3.78E-03 9.62E-03 7.47E-03 0.00E+00 1.71E+02 0.00 1.00 3 - 32 0.00E+00 1.85E-03 2.49E-04 0.00E+00 5.39E+02 0.00 1.00 3 - 33 0.00E+00 1.67E-03 1.27E-05 0.00E+00 5.99E+02 0.00 1.00 3 - 34 4.86E-05 4.51E-04 2.95E-04 0.00E+00 2.49E+03 0.00 1.00 3 - 35 6.41E-04 1.52E-03 1.10E-03 0.00E+00 1.13E+03 0.00 1.00 3 - 36 1.04E-04 3.03E-04 2.26E-04 0.00E+00 5.04E+03 0.00 1.00 3 - 37 0.00E+00 2.63E-04 1.02E-06 0.00E+00 3.80E+03 0.00 1.00 3 - 38 7.10E-04 1.65E-03 1.20E-03 0.00E+00 1.07E+03 0.00 1.00 3 - 39 3.22E-03 8.17E-03 6.36E-03 0.00E+00 2.02E+02 0.00 1.00 3 - 40 0.00E+00 1.58E-03 2.12E-04 0.00E+00 6.35E+02 0.00 1.00 3 - 41 0.00E+00 1.45E-03 1.03E-05 0.00E+00 6.89E+02 0.00 1.00 3 - 42 3.66E-05 3.38E-04 2.21E-04 0.00E+00 3.31E+03 0.00 1.00 3 - 43 1.56E-04 3.80E-04 2.74E-04 0.00E+00 4.48E+03 0.00 1.00 3 - 44 1.98E-04 4.62E-04 3.42E-04 0.00E+00 3.79E+03 0.00 1.00 3 - 45 2.35E-03 5.94E-03 4.62E-03 0.00E+00 2.79E+02 0.00 1.00 3 - 46 0.00E+00 1.14E-03 1.54E-04 0.00E+00 8.73E+02 0.00 1.00 3 - 47 0.00E+00 1.12E-03 7.19E-06 0.00E+00 8.90E+02 0.00 1.00 3 - 48 2.04E-05 1.90E-04 1.24E-04 0.00E+00 5.88E+03 0.00 1.00 3 - 49 1.26E-03 3.17E-03 2.47E-03 0.00E+00 5.25E+02 0.00 1.00 3 - 50 0.00E+00 6.11E-04 8.23E-05 0.00E+00 1.64E+03 0.00 1.00 3 - 51 0.00E+00 6.98E-04 3.78E-06 0.00E+00 1.43E+03 0.00 1.00 3 -------------------------------------------------------------------------------- -Scaling data for symmetry functions element Al : -------------------------------------------------------------------------------- - ind min max mean sigma sf Smin Smax t -------------------------------------------------------------------------------- - 1 5.77E-01 6.17E-01 5.97E-01 0.00E+00 2.53E+01 0.00 1.00 3 - 2 2.51E-01 2.77E-01 2.63E-01 0.00E+00 3.81E+01 0.00 1.00 3 - 3 2.43E-01 2.68E-01 2.55E-01 0.00E+00 3.90E+01 0.00 1.00 3 - 4 2.35E-01 2.60E-01 2.47E-01 0.00E+00 3.99E+01 0.00 1.00 3 - 5 5.48E-01 5.87E-01 5.67E-01 0.00E+00 2.56E+01 0.00 1.00 3 - 6 2.27E-01 2.52E-01 2.39E-01 0.00E+00 4.09E+01 0.00 1.00 3 - 7 2.20E-01 2.44E-01 2.31E-01 0.00E+00 4.18E+01 0.00 1.00 3 - 8 5.29E-01 5.67E-01 5.48E-01 0.00E+00 2.59E+01 0.00 1.00 3 - 9 2.13E-01 2.36E-01 2.24E-01 0.00E+00 4.28E+01 0.00 1.00 3 - 10 5.02E-01 5.40E-01 5.21E-01 0.00E+00 2.63E+01 0.00 1.00 3 - 11 4.77E-01 5.14E-01 4.95E-01 0.00E+00 2.68E+01 0.00 1.00 3 - 12 4.53E-01 4.89E-01 4.71E-01 0.00E+00 2.72E+01 0.00 1.00 3 - 13 2.14E-03 2.92E-03 2.51E-03 0.00E+00 1.28E+03 0.00 1.00 3 - 14 1.45E-03 1.71E-03 1.57E-03 0.00E+00 3.86E+03 0.00 1.00 3 - 15 2.26E-03 3.05E-03 2.64E-03 0.00E+00 1.25E+03 0.00 1.00 3 - 16 8.08E-03 9.37E-03 8.74E-03 0.00E+00 7.75E+02 0.00 1.00 3 - 17 3.30E-04 4.43E-04 3.82E-04 0.00E+00 8.83E+03 0.00 1.00 3 - 18 1.06E-03 1.45E-03 1.24E-03 0.00E+00 2.58E+03 0.00 1.00 3 - 19 1.17E-03 1.58E-03 1.37E-03 0.00E+00 2.46E+03 0.00 1.00 3 - 20 6.88E-03 7.97E-03 7.43E-03 0.00E+00 9.19E+02 0.00 1.00 3 -------------------------------------------------------------------------------- -Scaling data for symmetry functions element Au : -------------------------------------------------------------------------------- - ind min max mean sigma sf Smin Smax t -------------------------------------------------------------------------------- - 1 0.00E+00 1.95E-01 3.12E-02 0.00E+00 5.12E+00 0.00 1.00 3 - 2 0.00E+00 1.75E-01 3.37E-02 0.00E+00 5.71E+00 0.00 1.00 3 - 3 1.59E-02 1.21E-01 5.33E-02 0.00E+00 9.47E+00 0.00 1.00 3 - 4 0.00E+00 1.71E-01 3.27E-02 0.00E+00 5.85E+00 0.00 1.00 3 - 5 0.00E+00 1.67E-01 3.17E-02 0.00E+00 6.00E+00 0.00 1.00 3 - 6 0.00E+00 1.62E-01 3.07E-02 0.00E+00 6.16E+00 0.00 1.00 3 - 7 0.00E+00 1.85E-01 2.82E-02 0.00E+00 5.40E+00 0.00 1.00 3 - 8 0.00E+00 1.58E-01 2.98E-02 0.00E+00 6.32E+00 0.00 1.00 3 - 9 1.38E-02 1.15E-01 4.86E-02 0.00E+00 9.87E+00 0.00 1.00 3 - 10 0.00E+00 1.54E-01 2.89E-02 0.00E+00 6.48E+00 0.00 1.00 3 - 11 0.00E+00 1.76E-01 2.56E-02 0.00E+00 5.69E+00 0.00 1.00 3 - 12 1.19E-02 1.09E-01 4.43E-02 0.00E+00 1.03E+01 0.00 1.00 3 - 13 1.04E-02 1.03E-01 4.04E-02 0.00E+00 1.07E+01 0.00 1.00 3 - 14 0.00E+00 1.65E-01 2.27E-02 0.00E+00 6.06E+00 0.00 1.00 3 - 15 8.69E-03 9.67E-02 3.61E-02 0.00E+00 1.14E+01 0.00 1.00 3 - 16 0.00E+00 1.55E-01 2.02E-02 0.00E+00 6.44E+00 0.00 1.00 3 - 17 7.28E-03 9.05E-02 3.22E-02 0.00E+00 1.20E+01 0.00 1.00 3 - 18 0.00E+00 1.45E-01 1.76E-02 0.00E+00 6.92E+00 0.00 1.00 3 - 19 0.00E+00 9.89E-01 1.25E-04 0.00E+00 1.01E+00 0.00 1.00 3 - 20 0.00E+00 5.61E-04 6.98E-06 0.00E+00 1.78E+03 0.00 1.00 3 - 21 0.00E+00 1.19E-03 6.04E-05 0.00E+00 8.39E+02 0.00 1.00 3 - 22 0.00E+00 1.58E-04 7.94E-06 0.00E+00 6.34E+03 0.00 1.00 3 - 23 0.00E+00 5.02E-03 3.62E-04 0.00E+00 1.99E+02 0.00 1.00 3 - 24 0.00E+00 2.36E-04 1.36E-05 0.00E+00 4.23E+03 0.00 1.00 3 - 25 0.00E+00 2.36E-04 8.92E-06 0.00E+00 4.24E+03 0.00 1.00 3 - 26 0.00E+00 4.07E-03 3.11E-04 0.00E+00 2.46E+02 0.00 1.00 3 - 27 0.00E+00 1.63E-04 1.01E-05 0.00E+00 6.12E+03 0.00 1.00 3 -------------------------------------------------------------------------------- -******************************************************************************* - -*** SETUP: NEURAL NETWORK WEIGHTS ********************************************* - -Electronegativity weight file name format: weightse.%03zu.data -Setting weights for element O from file: weightse.008.data -Setting weights for element Mg from file: weightse.012.data -Setting weights for element Al from file: weightse.013.data -Setting weights for element Au from file: weightse.079.data -Short range weight file name format: weights.%03zu.data -Setting weights for element O from file: weights.008.data -Setting weights for element Mg from file: weights.012.data -Setting weights for element Al from file: weights.013.data -Setting weights for element Au from file: weights.079.data -******************************************************************************* - -*** SETUP: SYMMETRY FUNCTION STATISTICS *************************************** - -Equal symmetry function statistics for all elements. -Collect min/max/mean/sigma : 0 -Collect extrapolation warnings : 0 -Write extrapolation warnings immediately to stderr: 1 -Halt on any extrapolation warning : 0 -******************************************************************************* - -*** PREDICTION **************************************************************** - -Reading structure file... -Structure contains 110 atoms (4 elements). -Calculating NNP prediction... -WARNING: Structure 0 Atom 109 : 1 neighbors. -Atom 0 (Mg) chi: -4.3166977075404693E+00 -Atom 1 ( O) chi: 5.8248571465620174E+00 -Atom 2 ( O) chi: 5.8803499150661889E+00 -Atom 3 (Mg) chi: -3.4114532150840229E+00 -Atom 4 (Mg) chi: -3.5686175970863663E+00 -Atom 5 ( O) chi: 5.8418021596042564E+00 -Atom 6 ( O) chi: 5.2660619594858282E+00 -Atom 7 (Mg) chi: -3.4861593454664330E+00 -Atom 8 (Al) chi: 6.6840362010930421E-01 -Atom 9 ( O) chi: 4.9692457774708485E+00 -Atom 10 ( O) chi: 5.9116727812084982E+00 -Atom 11 (Mg) chi: -4.2907367268870118E+00 -Atom 12 (Mg) chi: -3.8988660382181677E+00 -Atom 13 ( O) chi: 6.5512330551247615E+00 -Atom 14 ( O) chi: 5.8302601295025731E+00 -Atom 15 (Mg) chi: -3.4923546146578706E+00 -Atom 16 (Mg) chi: -3.4867809747735858E+00 -Atom 17 ( O) chi: 5.8674694617750554E+00 -Atom 18 ( O) chi: 5.7405870068201166E+00 -Atom 19 (Mg) chi: -3.6031448157227990E+00 -Atom 20 (Mg) chi: -3.5004912153159169E+00 -Atom 21 ( O) chi: 5.2775018300058703E+00 -Atom 22 ( O) chi: 6.4314341297600333E+00 -Atom 23 (Mg) chi: -4.4876700501504043E+00 -Atom 24 (Mg) chi: -4.7998615859290545E+00 -Atom 25 ( O) chi: 6.5401327645648539E+00 -Atom 26 ( O) chi: 5.8632558531888872E+00 -Atom 27 (Mg) chi: -3.4175621642330523E+00 -Atom 28 (Mg) chi: -3.4980050742065947E+00 -Atom 29 ( O) chi: 5.8551966735372378E+00 -Atom 30 ( O) chi: 5.7166852904692380E+00 -Atom 31 (Mg) chi: -3.5808974806775331E+00 -Atom 32 (Mg) chi: -3.5411489776174192E+00 -Atom 33 ( O) chi: 5.3247006605521410E+00 -Atom 34 ( O) chi: 6.4322826724868118E+00 -Atom 35 (Mg) chi: -4.4235998846028641E+00 -Atom 36 (Mg) chi: -4.1660156257135945E+00 -Atom 37 ( O) chi: 6.5628710973293050E+00 -Atom 38 ( O) chi: 5.8360644388256429E+00 -Atom 39 (Mg) chi: -3.5708549276248043E+00 -Atom 40 (Mg) chi: -3.5215594129527492E+00 -Atom 41 ( O) chi: 5.8023298627956077E+00 -Atom 42 ( O) chi: 5.7537752408224456E+00 -Atom 43 (Mg) chi: -3.6031843191819934E+00 -Atom 44 (Mg) chi: -3.5161275783400030E+00 -Atom 45 ( O) chi: 5.3096134178586478E+00 -Atom 46 ( O) chi: 6.4103316627378835E+00 -Atom 47 (Mg) chi: -4.5542437802533469E+00 -Atom 48 (Mg) chi: -3.9676688564493219E+00 -Atom 49 ( O) chi: 6.5684935472842341E+00 -Atom 50 ( O) chi: 5.8116289137354702E+00 -Atom 51 (Mg) chi: -3.4589974061306217E+00 -Atom 52 (Mg) chi: -3.4684256566210081E+00 -Atom 53 ( O) chi: 5.8271970248814124E+00 -Atom 54 ( O) chi: 5.2775745737712390E+00 -Atom 55 (Mg) chi: -3.5749070493991542E+00 -Atom 56 (Al) chi: 6.7342306621876236E-01 -Atom 57 ( O) chi: 5.0301309146780859E+00 -Atom 58 ( O) chi: 5.9442218541489478E+00 -Atom 59 (Mg) chi: -4.3085588608967562E+00 -Atom 60 (Mg) chi: -4.8118618895029108E+00 -Atom 61 ( O) chi: 6.5580542309623731E+00 -Atom 62 ( O) chi: 5.8349190847249481E+00 -Atom 63 (Mg) chi: -3.5324659410891646E+00 -Atom 64 (Mg) chi: -3.4297967374858267E+00 -Atom 65 ( O) chi: 5.8682403125727571E+00 -Atom 66 ( O) chi: 5.7667036354797911E+00 -Atom 67 (Mg) chi: -3.6264838996261242E+00 -Atom 68 (Mg) chi: -3.5364859063901175E+00 -Atom 69 ( O) chi: 5.2848841737767600E+00 -Atom 70 ( O) chi: 6.4717219058664384E+00 -Atom 71 (Mg) chi: -4.3946134963539176E+00 -Atom 72 (Mg) chi: -4.6037696815167806E+00 -Atom 73 ( O) chi: 6.5454995428437392E+00 -Atom 74 ( O) chi: 5.8223127315015173E+00 -Atom 75 (Mg) chi: -3.5640679639345167E+00 -Atom 76 (Mg) chi: -3.4750667416490018E+00 -Atom 77 ( O) chi: 5.8050483894999729E+00 -Atom 78 ( O) chi: 5.7209828698363863E+00 -Atom 79 (Mg) chi: -3.6723280580058351E+00 -Atom 80 (Mg) chi: -3.5232053932422454E+00 -Atom 81 ( O) chi: 5.3053866270323926E+00 -Atom 82 ( O) chi: 6.4416100961137701E+00 -Atom 83 (Mg) chi: -4.4556221943063052E+00 -Atom 84 (Mg) chi: -4.5809024714890141E+00 -Atom 85 ( O) chi: 6.5537554252177941E+00 -Atom 86 ( O) chi: 5.8203955277093815E+00 -Atom 87 (Mg) chi: -3.5786058360352735E+00 -Atom 88 (Mg) chi: -3.6025063737469205E+00 -Atom 89 ( O) chi: 5.8334652302739372E+00 -Atom 90 ( O) chi: 5.7313759981920951E+00 -Atom 91 (Mg) chi: -3.4969241669483804E+00 -Atom 92 (Mg) chi: -3.4829443065874095E+00 -Atom 93 ( O) chi: 5.3117383291510247E+00 -Atom 94 ( O) chi: 6.4624622333514683E+00 -Atom 95 (Mg) chi: -4.4847097884259872E+00 -Atom 96 (Mg) chi: -4.7340611570538007E+00 -Atom 97 ( O) chi: 6.5109503145771370E+00 -Atom 98 ( O) chi: 5.8054234444657915E+00 -Atom 99 (Mg) chi: -3.5716451643931348E+00 -Atom 100 (Mg) chi: -3.4669664971961276E+00 -Atom 101 ( O) chi: 5.8111647137002898E+00 -Atom 102 ( O) chi: 5.2687535792879316E+00 -Atom 103 (Mg) chi: -3.5579348804215822E+00 -Atom 104 (Al) chi: 6.7594913159251790E-01 -Atom 105 ( O) chi: 4.9614956710561415E+00 -Atom 106 ( O) chi: 5.8714604417998952E+00 -Atom 107 (Mg) chi: -4.2718245878017571E+00 -Atom 108 (Au) chi: 1.2907014243612407E+00 -Atom 109 (Au) chi: 1.2547147095446740E+00 -Solve relative error: 6.19153015E-16 -Atom 0 (Mg) q: 3.8291924061925653E-01 -Atom 1 ( O) q: -3.4428156299665341E-01 -Atom 2 ( O) q: -3.5086580292126851E-01 -Atom 3 (Mg) q: 3.2433687005490347E-01 -Atom 4 (Mg) q: 3.3204727049820898E-01 -Atom 5 ( O) q: -3.4688163791959031E-01 -Atom 6 ( O) q: -3.0572472683900559E-01 -Atom 7 (Mg) q: 3.2528985564654112E-01 -Atom 8 (Al) q: 4.0611938023445521E-01 -Atom 9 ( O) q: -2.8630283769104226E-01 -Atom 10 ( O) q: -3.5957655071713124E-01 -Atom 11 (Mg) q: 3.7753609731287419E-01 -Atom 12 (Mg) q: 3.5591802844379500E-01 -Atom 13 ( O) q: -4.0169249064342727E-01 -Atom 14 ( O) q: -3.4691547806469936E-01 -Atom 15 (Mg) q: 3.2914052387976833E-01 -Atom 16 (Mg) q: 3.2730311340688478E-01 -Atom 17 ( O) q: -3.5093513486162087E-01 -Atom 18 ( O) q: -3.4459782389606863E-01 -Atom 19 (Mg) q: 3.3395169100324523E-01 -Atom 20 (Mg) q: 3.2474904180868053E-01 -Atom 21 ( O) q: -3.0989233562802238E-01 -Atom 22 ( O) q: -3.9852445333057718E-01 -Atom 23 (Mg) q: 3.9163043876072223E-01 -Atom 24 (Mg) q: 4.1777879320476413E-01 -Atom 25 ( O) q: -4.0097762724649699E-01 -Atom 26 ( O) q: -3.4828423145469906E-01 -Atom 27 (Mg) q: 3.2454737976948755E-01 -Atom 28 (Mg) q: 3.2875417706283000E-01 -Atom 29 ( O) q: -3.4883507746559250E-01 -Atom 30 ( O) q: -3.4040606525743328E-01 -Atom 31 (Mg) q: 3.3235814987891393E-01 -Atom 32 (Mg) q: 3.2842388397732730E-01 -Atom 33 ( O) q: -3.1247489207792084E-01 -Atom 34 ( O) q: -3.9718514714947045E-01 -Atom 35 (Mg) q: 3.8725258795124762E-01 -Atom 36 (Mg) q: 3.7342003398233831E-01 -Atom 37 ( O) q: -4.0112209845641089E-01 -Atom 38 ( O) q: -3.4610575012682820E-01 -Atom 39 (Mg) q: 3.3444687859953010E-01 -Atom 40 (Mg) q: 3.2977286773217079E-01 -Atom 41 ( O) q: -3.4517785256341482E-01 -Atom 42 ( O) q: -3.4554638801648696E-01 -Atom 43 (Mg) q: 3.3382590130835504E-01 -Atom 44 (Mg) q: 3.2671030857881539E-01 -Atom 45 ( O) q: -3.1121445409967080E-01 -Atom 46 ( O) q: -3.9549490315911745E-01 -Atom 47 (Mg) q: 3.9618401154005384E-01 -Atom 48 (Mg) q: 3.6065557836492707E-01 -Atom 49 ( O) q: -4.0283363399652794E-01 -Atom 50 ( O) q: -3.4540454100172940E-01 -Atom 51 (Mg) q: 3.2682977765946147E-01 -Atom 52 (Mg) q: 3.2614167936219646E-01 -Atom 53 ( O) q: -3.4704518542992951E-01 -Atom 54 ( O) q: -3.0651620021158088E-01 -Atom 55 (Mg) q: 3.3142205106456285E-01 -Atom 56 (Al) q: 4.0981307620742680E-01 -Atom 57 ( O) q: -2.9091958147245911E-01 -Atom 58 ( O) q: -3.6216384625985165E-01 -Atom 59 (Mg) q: 3.7810321218398363E-01 -Atom 60 (Mg) q: 4.1791251306477228E-01 -Atom 61 ( O) q: -4.0228298247337763E-01 -Atom 62 ( O) q: -3.4712093400918431E-01 -Atom 63 (Mg) q: 3.3249607431034101E-01 -Atom 64 (Mg) q: 3.2413149036707861E-01 -Atom 65 ( O) q: -3.4992251769580884E-01 -Atom 66 ( O) q: -3.4540108561664140E-01 -Atom 67 (Mg) q: 3.3480445647613249E-01 -Atom 68 (Mg) q: 3.2813653471690885E-01 -Atom 69 ( O) q: -3.1044009306062004E-01 -Atom 70 ( O) q: -4.0152383538759395E-01 -Atom 71 (Mg) q: 3.8461825101443542E-01 -Atom 72 (Mg) q: 4.0434089461753853E-01 -Atom 73 ( O) q: -4.0269081201368068E-01 -Atom 74 ( O) q: -3.4644736886291427E-01 -Atom 75 (Mg) q: 3.3391498829207378E-01 -Atom 76 (Mg) q: 3.2637464521159698E-01 -Atom 77 ( O) q: -3.4526722283733730E-01 -Atom 78 ( O) q: -3.4317538266324116E-01 -Atom 79 (Mg) q: 3.3859570914612275E-01 -Atom 80 (Mg) q: 3.2717406973233076E-01 -Atom 81 ( O) q: -3.1199799110455384E-01 -Atom 82 ( O) q: -3.9787972466062677E-01 -Atom 83 (Mg) q: 3.8944129327761023E-01 -Atom 84 (Mg) q: 4.0293056065045130E-01 -Atom 85 ( O) q: -4.0308428555845843E-01 -Atom 86 ( O) q: -3.4610510814460854E-01 -Atom 87 (Mg) q: 3.3563369794527187E-01 -Atom 88 (Mg) q: 3.3577567445494227E-01 -Atom 89 ( O) q: -3.4632024265923089E-01 -Atom 90 ( O) q: -3.4272129620502212E-01 -Atom 91 (Mg) q: 3.2658585338481128E-01 -Atom 92 (Mg) q: 3.2446795575973625E-01 -Atom 93 ( O) q: -3.1027087421689914E-01 -Atom 94 ( O) q: -4.0224397193198974E-01 -Atom 95 (Mg) q: 3.9141809039880648E-01 -Atom 96 (Mg) q: 4.1163259599154606E-01 -Atom 97 ( O) q: -3.9861261294319328E-01 -Atom 98 ( O) q: -3.4426097778309650E-01 -Atom 99 (Mg) q: 3.3507591789797203E-01 -Atom 100 (Mg) q: 3.2599946771409777E-01 -Atom 101 ( O) q: -3.4707768329649691E-01 -Atom 102 ( O) q: -3.0688777105113402E-01 -Atom 103 (Mg) q: 3.3018690623164043E-01 -Atom 104 (Al) q: 4.0123726733194143E-01 -Atom 105 ( O) q: -2.8677889278053709E-01 -Atom 106 ( O) q: -3.5646759316313670E-01 -Atom 107 (Mg) q: 3.7555739662669552E-01 -Atom 108 (Au) q: 3.6996649330713637E-02 -Atom 109 (Au) q: -1.4394128296917899E-01 -Total charge: 5.60662627E-15 (ref: 0.00000000E+00) -Electrostatic energy: 4.08233883E-01 -Atom 0 (Mg) energy: -3.5306648729971357E-04 -Atom 1 ( O) energy: 1.2011124569952153E-02 -Atom 2 ( O) energy: -1.9164370232355760E-02 -Atom 3 (Mg) energy: 1.5764732153250045E-03 -Atom 4 (Mg) energy: -7.0574941340381878E-03 -Atom 5 ( O) energy: -1.2130721004984524E-02 -Atom 6 ( O) energy: -5.2043518566661506E-03 -Atom 7 (Mg) energy: -3.1099378715128759E-04 -Atom 8 (Al) energy: 6.2427077930241742E-03 -Atom 9 ( O) energy: -4.1663765274909420E-02 -Atom 10 ( O) energy: 1.7333844390902714E-02 -Atom 11 (Mg) energy: -4.7608150660540319E-03 -Atom 12 (Mg) energy: 1.8768673338991643E-03 -Atom 13 ( O) energy: 1.6586029661319335E-02 -Atom 14 ( O) energy: -7.4908802219773862E-03 -Atom 15 (Mg) energy: -2.4293460883379730E-03 -Atom 16 (Mg) energy: -2.7159565415452152E-03 -Atom 17 ( O) energy: -1.7709489057617489E-02 -Atom 18 ( O) energy: -8.5934922995346275E-03 -Atom 19 (Mg) energy: 2.3067844539601326E-04 -Atom 20 (Mg) energy: -1.2615448958125074E-03 -Atom 21 ( O) energy: -9.2697208880838378E-03 -Atom 22 ( O) energy: 2.3515380247387307E-02 -Atom 23 (Mg) energy: -2.4241154275224819E-03 -Atom 24 (Mg) energy: -1.5083617201388736E-03 -Atom 25 ( O) energy: 2.0020917566614532E-02 -Atom 26 ( O) energy: -1.5744655008551794E-02 -Atom 27 (Mg) energy: 1.6651170481623619E-03 -Atom 28 (Mg) energy: -3.2499004822435455E-03 -Atom 29 ( O) energy: -1.2979299988982618E-02 -Atom 30 ( O) energy: -1.2519496114410944E-03 -Atom 31 (Mg) energy: 9.6107561683300181E-04 -Atom 32 (Mg) energy: -5.6536750896829750E-03 -Atom 33 ( O) energy: -1.4913144387836502E-02 -Atom 34 ( O) energy: 2.5714411015726163E-02 -Atom 35 (Mg) energy: 1.8897361835349714E-04 -Atom 36 (Mg) energy: 4.7852101874933748E-03 -Atom 37 ( O) energy: 1.3588221738423001E-02 -Atom 38 ( O) energy: -9.2188146071371657E-03 -Atom 39 (Mg) energy: -7.8076140914882745E-03 -Atom 40 (Mg) energy: -4.3471680620307280E-03 -Atom 41 ( O) energy: -3.3040512191749027E-03 -Atom 42 ( O) energy: -8.0211596776273708E-03 -Atom 43 (Mg) energy: -1.1662032972664018E-03 -Atom 44 (Mg) energy: -4.6766283051142624E-03 -Atom 45 ( O) energy: -2.8795238707049198E-03 -Atom 46 ( O) energy: 2.8635270238185323E-02 -Atom 47 (Mg) energy: -5.4283660994366382E-03 -Atom 48 (Mg) energy: 9.4997649318141232E-04 -Atom 49 ( O) energy: 1.8615171991549634E-02 -Atom 50 ( O) energy: -6.2189378625835123E-03 -Atom 51 (Mg) energy: -1.1355184221426944E-03 -Atom 52 (Mg) energy: -1.8483125625634068E-03 -Atom 53 ( O) energy: -9.1991455938509881E-03 -Atom 54 ( O) energy: -1.3844885662055523E-02 -Atom 55 (Mg) energy: -7.4648248425541151E-03 -Atom 56 (Al) energy: 6.3273739933499343E-03 -Atom 57 ( O) energy: -3.9492484431230712E-02 -Atom 58 ( O) energy: 2.1303997353301046E-02 -Atom 59 (Mg) energy: -3.3757320465966374E-03 -Atom 60 (Mg) energy: -8.5057538235293502E-04 -Atom 61 ( O) energy: 1.7957224932490357E-02 -Atom 62 ( O) energy: -8.2800360257526406E-03 -Atom 63 (Mg) energy: -5.8723590946241910E-03 -Atom 64 (Mg) energy: 6.7196974580121908E-04 -Atom 65 ( O) energy: -1.7363234756674700E-02 -Atom 66 ( O) energy: -6.3604201762970658E-03 -Atom 67 (Mg) energy: -2.8879930537069817E-03 -Atom 68 (Mg) energy: -3.1035899503603220E-03 -Atom 69 ( O) energy: -6.3519392713309308E-03 -Atom 70 ( O) energy: 1.8620005644678167E-02 -Atom 71 (Mg) energy: 1.1034961599894148E-03 -Atom 72 (Mg) energy: 2.8694127536331281E-03 -Atom 73 ( O) energy: 1.6968587155689524E-02 -Atom 74 ( O) energy: -7.4103492706393825E-03 -Atom 75 (Mg) energy: -7.6684356695419110E-03 -Atom 76 (Mg) energy: -2.2782242959479768E-03 -Atom 77 ( O) energy: -2.7515332944506310E-03 -Atom 78 ( O) energy: -3.8630421680991012E-03 -Atom 79 (Mg) energy: -5.3099552878572449E-03 -Atom 80 (Mg) energy: -3.9793061792875468E-03 -Atom 81 ( O) energy: -1.1192624552567060E-02 -Atom 82 ( O) energy: 2.1714259506234651E-02 -Atom 83 (Mg) energy: -4.7118783448088855E-04 -Atom 84 (Mg) energy: 3.8604027113572515E-03 -Atom 85 ( O) energy: 1.6949462333068821E-02 -Atom 86 ( O) energy: -7.9571731595230177E-03 -Atom 87 (Mg) energy: -8.2596643421520115E-03 -Atom 88 (Mg) energy: -9.5947765157365847E-03 -Atom 89 ( O) energy: -1.0094524285611028E-02 -Atom 90 ( O) energy: -1.8511402493176510E-03 -Atom 91 (Mg) energy: 6.3240721475634632E-03 -Atom 92 (Mg) energy: -2.0177504192520068E-03 -Atom 93 ( O) energy: -8.7150076986833580E-03 -Atom 94 ( O) energy: 2.2780664151275942E-02 -Atom 95 (Mg) energy: -3.9014330395953836E-03 -Atom 96 (Mg) energy: -3.0417237892393870E-03 -Atom 97 ( O) energy: 2.1764211494339769E-02 -Atom 98 ( O) energy: -1.3603858072088471E-03 -Atom 99 (Mg) energy: -8.1010102592692715E-03 -Atom 100 (Mg) energy: -1.7035496176978377E-03 -Atom 101 ( O) energy: -3.9991600201236266E-03 -Atom 102 ( O) energy: -1.3274925594007586E-02 -Atom 103 (Mg) energy: -5.3423755365916269E-03 -Atom 104 (Al) energy: 6.8986603190720544E-03 -Atom 105 ( O) energy: -3.7392069057785610E-02 -Atom 106 ( O) energy: 2.0779141742593210E-02 -Atom 107 (Mg) energy: -3.9823156164951797E-03 -Atom 108 (Au) energy: -1.5183474009272807E-02 -Atom 109 (Au) energy: 1.0136198679190911E-03 -TIMING NeighList only: 0.12 seconds. - -------------------------------------------------------------------------------- -NNP energy: -5.43957006E+04 - -NNP forces: - 1 Mg 7.10425225E-03 7.23303252E-03 -6.86853935E-03 - 2 O -4.41454164E-03 -6.72599643E-03 -6.14130017E-03 - 3 O -1.12625552E-02 2.13925692E-03 1.06543320E-02 - 4 Mg -4.28973119E-03 -1.22716691E-02 -9.67807600E-03 - 5 Mg 1.05139184E-02 6.21273327E-04 -2.34752995E-02 - 6 O -1.08953233E-03 -4.32869744E-03 1.52649626E-02 - 7 O -9.71745799E-03 1.18637765E-03 2.06566891E-02 - 8 Mg 2.60542917E-03 5.61099277E-03 -1.44839186E-02 - 9 Al -2.60553003E-04 -1.46523623E-03 1.77180003E-02 - 10 O 3.53888309E-03 -3.85731407E-03 -8.27543639E-03 - 11 O -4.39536530E-04 2.06346246E-03 -2.51523411E-02 - 12 Mg 1.56921048E-03 -6.27840403E-04 1.35689773E-02 - 13 Mg 3.57033437E-04 2.55553203E-03 -1.14721434E-02 - 14 O -3.97564075E-03 5.82591293E-03 7.24248907E-03 - 15 O -2.78667425E-03 1.29965391E-03 1.20013622E-02 - 16 Mg -1.02854837E-02 9.63230956E-03 -1.83554412E-02 - 17 Mg 2.65791975E-03 2.65769410E-03 -6.28684330E-03 - 18 O -2.41404814E-03 -5.59641494E-03 1.27271625E-02 - 19 O 8.13980446E-04 -3.97057378E-03 5.78872263E-03 - 20 Mg 2.18565722E-03 1.30727121E-03 -1.67593994E-02 - 21 Mg 2.78568748E-03 -3.72992446E-03 6.62965366E-03 - 22 O 6.72790934E-03 -1.48040060E-02 -6.82357490E-03 - 23 O 1.19657452E-03 5.92875843E-03 -7.93081000E-03 - 24 Mg -1.60149584E-03 4.52397506E-03 1.14925690E-02 - 25 Mg 5.12708440E-03 -4.88165793E-03 3.42793429E-03 - 26 O -1.00012534E-02 -5.61455063E-03 2.92901755E-04 - 27 O 2.49278606E-05 -3.98054708E-03 8.98638721E-03 - 28 Mg -7.71005918E-03 4.68739984E-03 -1.35238269E-02 - 29 Mg 9.82637399E-03 -2.71292374E-03 -1.42604615E-02 - 30 O -8.72816092E-03 7.28139364E-03 1.28506071E-02 - 31 O -3.72941953E-03 8.81287616E-03 8.93562016E-03 - 32 Mg 1.25246539E-02 -1.98175070E-03 -8.91809339E-03 - 33 Mg 3.88919351E-03 1.11214085E-03 4.12755526E-03 - 34 O -1.59082962E-02 1.39105549E-02 -7.15334448E-03 - 35 O 2.69824040E-03 -4.34451125E-03 -7.32831875E-03 - 36 Mg -2.84647209E-03 -7.55228744E-03 8.95180842E-03 - 37 Mg -4.64166808E-03 5.62236341E-03 -8.83471331E-03 - 38 O 2.23445368E-03 -4.41021646E-04 8.54983859E-03 - 39 O 9.34329844E-03 5.96911856E-03 1.51624123E-02 - 40 Mg -3.60229044E-03 -1.94050421E-04 -2.00706560E-02 - 41 Mg 1.91805442E-03 -4.16784125E-03 -8.19206477E-03 - 42 O 4.94986545E-03 5.46311653E-03 5.11989896E-03 - 43 O -1.08328517E-03 -1.29542836E-03 1.03491518E-02 - 44 Mg 3.45481414E-03 -3.60505251E-04 -7.19669662E-03 - 45 Mg -5.64612294E-03 -2.89249938E-03 1.32659322E-03 - 46 O -1.28065215E-02 1.32156109E-02 -6.06181421E-03 - 47 O 8.73568667E-03 8.79727327E-03 -5.86877423E-03 - 48 Mg -2.43142007E-03 -2.52916884E-03 8.86138149E-03 - 49 Mg 7.51659815E-03 2.27599440E-03 -9.56954689E-03 - 50 O -2.71964624E-03 6.57605668E-03 2.30462867E-03 - 51 O 3.20616154E-03 -3.99597382E-04 1.08309143E-02 - 52 Mg -6.39833086E-03 7.89129516E-04 -8.63685495E-03 - 53 Mg -7.15304211E-03 1.11664262E-03 -8.33380295E-03 - 54 O 5.06863957E-03 -2.51682518E-03 1.32876807E-02 - 55 O 5.12400726E-03 1.92812539E-03 2.52356787E-02 - 56 Mg -1.09628317E-03 1.70842853E-03 -8.76142049E-03 - 57 Al 3.36293130E-03 4.38520348E-03 1.57544454E-02 - 58 O 5.80628213E-04 -1.84530558E-03 -1.17781688E-02 - 59 O 2.75869386E-04 -6.59784430E-03 -2.49715106E-02 - 60 Mg -1.93626412E-03 -2.99250367E-03 1.16999065E-02 - 61 Mg 8.73347590E-03 -3.74472863E-04 6.07861482E-03 - 62 O 7.00595923E-03 -1.35108854E-02 8.29944255E-04 - 63 O 6.83470447E-03 -3.47939157E-04 4.14231183E-03 - 64 Mg -1.66052227E-03 6.04453682E-04 -9.59849869E-03 - 65 Mg -3.08289800E-03 1.99166717E-03 -2.77791212E-03 - 66 O -5.17801301E-03 2.84783788E-04 1.23383451E-02 - 67 O 2.08687744E-03 -6.70774191E-03 9.30744191E-03 - 68 Mg -3.10259108E-03 1.49167410E-04 -1.30312635E-02 - 69 Mg -2.32281556E-03 -3.41526781E-04 8.89588043E-03 - 70 O 1.14034490E-02 -1.17403463E-02 -1.49771805E-02 - 71 O -4.96127990E-04 4.03082718E-04 -1.33608427E-02 - 72 Mg 4.04845282E-04 3.41381907E-03 1.41014657E-02 - 73 Mg -2.30173629E-03 6.48328047E-04 -8.47349398E-03 - 74 O 9.93068196E-04 -4.42606439E-03 1.11723727E-02 - 75 O 2.98106683E-03 2.03221895E-03 1.66353204E-02 - 76 Mg 4.73563021E-03 -1.93127558E-03 -1.41393431E-02 - 77 Mg -3.89391202E-03 -6.36023801E-03 -1.34367920E-02 - 78 O -1.34535256E-03 -1.48747511E-03 1.23697405E-02 - 79 O 3.70494670E-03 -3.33087829E-04 7.95835191E-03 - 80 Mg 3.83546664E-04 1.19453556E-03 -6.53506654E-03 - 81 Mg -1.40742745E-06 6.18037098E-04 7.61771370E-03 - 82 O 1.09851703E-02 -1.43228780E-02 -1.38336258E-02 - 83 O -1.18020465E-03 5.76220741E-03 -8.37057644E-03 - 84 Mg -2.99536087E-03 -4.35564787E-03 1.09724860E-02 - 85 Mg -6.75065484E-04 -2.53069392E-03 -9.26415609E-03 - 86 O -2.61885324E-03 9.62440983E-03 7.40987161E-03 - 87 O 3.89993309E-03 -3.55583619E-03 1.90008130E-02 - 88 Mg 5.76744195E-03 -2.91670735E-03 -9.79455520E-03 - 89 Mg 2.52144091E-03 4.74247108E-03 -1.00264667E-02 - 90 O -7.64664449E-03 2.04291932E-03 3.71541816E-04 - 91 O -1.10178336E-02 -5.37284302E-03 9.39987081E-04 - 92 Mg 6.85353196E-03 -2.44355684E-03 -8.43264187E-03 - 93 Mg -2.28703414E-03 4.49217404E-04 8.81849763E-03 - 94 O -9.16481192E-03 1.82632158E-02 -5.32763997E-03 - 95 O -3.01477964E-04 -9.33960872E-04 -5.34738784E-03 - 96 Mg 1.23135787E-03 -3.77087941E-03 7.51382370E-03 - 97 Mg -3.25338669E-03 1.30725813E-04 2.60603034E-04 - 98 O -1.04118047E-03 -2.17535863E-03 7.63412552E-03 - 99 O 2.04928188E-03 4.88596890E-03 7.57398620E-04 - 100 Mg 5.89273178E-03 -2.07196999E-03 -1.39012033E-02 - 101 Mg -2.64447376E-03 -1.65546313E-03 -9.68957586E-03 - 102 O -1.27832854E-03 5.56039889E-03 1.42100411E-02 - 103 O -1.20599735E-03 4.60050515E-03 2.24287298E-02 - 104 Mg 2.85411439E-03 3.64391132E-04 -9.28160499E-03 - 105 Al -2.19854005E-03 -6.38546073E-03 1.73249204E-02 - 106 O -3.27334787E-03 1.02776112E-03 -6.47533485E-03 - 107 O -1.06381624E-03 -5.89232990E-04 -2.24115017E-02 - 108 Mg 4.38027657E-03 6.28513970E-03 1.20825225E-02 - 109 Au 4.16927774E-04 -5.33065664E-03 5.47950182E-02 - 110 Au 1.69803883E-04 -6.65664739E-04 -3.61182925E-02 -------------------------------------------------------------------------------- -Writing output files... - - energy.out - - nnatoms.out - - nnforces.out -Writing structure with NNP prediction to "output.data". -Finished. -******************************************************************************* diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/output.data b/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/output.data deleted file mode 100644 index 0206dd8953..0000000000 --- a/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/output.data +++ /dev/null @@ -1,118 +0,0 @@ -begin -comment -lattice 1.7097166001000002E+01 0.0000000000000000E+00 0.0000000000000000E+00 -lattice 0.0000000000000000E+00 1.7097166001000002E+01 0.0000000000000000E+00 -lattice 0.0000000000000000E+00 0.0000000000000000E+00 5.0000000000999997E+01 -atom 1.7077390207502003E+01 1.7033133769712002E+01 2.0026111118999999E+01 Mg 3.8291924061925653E-01 0.0000000000000000E+00 7.1042522527601593E-03 7.2330325248702075E-03 -6.8685393463003641E-03 -atom 2.8784590472999998E+00 2.8904829958000002E+00 2.0053576907000000E+01 O -3.4428156299665341E-01 0.0000000000000000E+00 -4.4145416417346508E-03 -6.7259964279401223E-03 -6.1413001727342468E-03 -atom 7.2652159692999999E-02 1.7080954778737002E+01 2.4043132172000000E+01 O -3.5086580292126851E-01 0.0000000000000000E+00 -1.1262555236287280E-02 2.1392569243423414E-03 1.0654332001731256E-02 -atom 2.8780260733000000E+00 2.8998185634999998E+00 2.4032640394000001E+01 Mg 3.2433687005490347E-01 0.0000000000000000E+00 -4.2897311873379184E-03 -1.2271669104748577E-02 -9.6780759951013498E-03 -atom 1.7040370588769001E+01 1.7074725410399001E+01 2.8111288945999998E+01 Mg 3.3204727049820898E-01 0.0000000000000000E+00 1.0513918374716529E-02 6.2127332694917193E-04 -2.3475299491479262E-02 -atom 2.8421666140000004E+00 2.8834652149000006E+00 2.8032859288999997E+01 O -3.4688163791959031E-01 0.0000000000000000E+00 -1.0895323342978687E-03 -4.3286974445449220E-03 1.5264962645410898E-02 -atom 6.5214500558000016E-02 1.7058420249857001E+01 3.2113867333000002E+01 O -3.0572472683900559E-01 0.0000000000000000E+00 -9.7174579921795508E-03 1.1863776494065454E-03 2.0656689072301022E-02 -atom 2.8332198764000003E+00 2.7977822229000000E+00 3.2113907679000000E+01 Mg 3.2528985564654112E-01 0.0000000000000000E+00 2.6054291697458340E-03 5.6109927660424504E-03 -1.4483918647533055E-02 -atom 1.9864553928000000E-02 1.0486013922000000E-02 3.6088078099000001E+01 Al 4.0611938023445521E-01 0.0000000000000000E+00 -2.6055300302185106E-04 -1.4652362328177958E-03 1.7718000318301345E-02 -atom 2.7981764574999999E+00 2.8796998035999999E+00 3.6124511960000000E+01 O -2.8630283769104226E-01 0.0000000000000000E+00 3.5388830909526114E-03 -3.8573140663781644E-03 -8.2754363915184554E-03 -atom 1.7088713823570803E+01 1.7074561363286001E+01 4.0153894391000001E+01 O -3.5957655071713124E-01 0.0000000000000000E+00 -4.3953652957878336E-04 2.0634624615534949E-03 -2.5152341143776173E-02 -atom 2.8234702698000000E+00 2.8619477365999999E+00 4.0124676317000002E+01 Mg 3.7753609731287419E-01 0.0000000000000000E+00 1.5692104837022156E-03 -6.2784040319428574E-04 1.3568977336577902E-02 -atom 1.7084046370454001E+01 5.6888413584000004E+00 2.0013899747000000E+01 Mg 3.5591802844379500E-01 0.0000000000000000E+00 3.5703343685870062E-04 2.5555320345475811E-03 -1.1472143376320236E-02 -atom 2.8848335277000001E+00 8.5308909416999992E+00 1.9989943256000000E+01 O -4.0169249064342727E-01 0.0000000000000000E+00 -3.9756407529746704E-03 5.8259129327363742E-03 7.2424890745792876E-03 -atom 1.8241298201000001E-02 5.6837552365000006E+00 2.4026099825999999E+01 O -3.4691547806469936E-01 0.0000000000000000E+00 -2.7866742495941659E-03 1.2996539107569898E-03 1.2001362195373812E-02 -atom 2.9361062157000006E+00 8.4795591997000006E+00 2.4082757439000002E+01 Mg 3.2914052387976833E-01 0.0000000000000000E+00 -1.0285483725468770E-02 9.6323095626808190E-03 -1.8355441248053807E-02 -atom 1.6188356579000002E-02 5.6698041264999999E+00 2.8051270020000000E+01 Mg 3.2730311340688478E-01 0.0000000000000000E+00 2.6579197497025096E-03 2.6576940972897123E-03 -6.2868432982189117E-03 -atom 2.8977599905000000E+00 8.5660735577999993E+00 2.8036115495000001E+01 O -3.5093513486162087E-01 0.0000000000000000E+00 -2.4140481395676107E-03 -5.5964149397898181E-03 1.2727162454007377E-02 -atom 9.8433937020000009E-04 5.6927154290000006E+00 3.2118501962000003E+01 O -3.4459782389606863E-01 0.0000000000000000E+00 8.1398044573166746E-04 -3.9705737765907325E-03 5.7887226287595796E-03 -atom 2.8073628502000005E+00 8.5498039808000019E+00 3.2128399704000003E+01 Mg 3.3395169100324523E-01 0.0000000000000000E+00 2.1856572195586539E-03 1.3072712094106794E-03 -1.6759399367470687E-02 -atom 1.7046169666499001E+01 5.7492786883000013E+00 3.6121753734000002E+01 Mg 3.2474904180868053E-01 0.0000000000000000E+00 2.7856874790817073E-03 -3.7299244614460601E-03 6.6296536581274788E-03 -atom 2.9059518581000003E+00 8.5723518133999992E+00 3.6118083753999997E+01 O -3.0989233562802238E-01 0.0000000000000000E+00 6.7279093437678456E-03 -1.4804006003086009E-02 -6.8235748990845072E-03 -atom 5.2199900982999997E-04 5.6455106974000007E+00 4.0180597257999999E+01 O -3.9852445333057718E-01 0.0000000000000000E+00 1.1965745166137159E-03 5.9287584335250883E-03 -7.9308099967987673E-03 -atom 2.8610732470000007E+00 8.5614353198999993E+00 4.0139419523999997E+01 Mg 3.9163043876072223E-01 0.0000000000000000E+00 -1.6014958354080581E-03 4.5239750632255094E-03 1.1492568998198668E-02 -atom 1.7057826762513002E+01 1.1415957378000000E+01 1.9959977720000001E+01 Mg 4.1777879320476413E-01 0.0000000000000000E+00 5.1270843952372983E-03 -4.8816579265425920E-03 3.4279342931257117E-03 -atom 2.9183726113000006E+00 1.4291678041999999E+01 1.9988445497000001E+01 O -4.0097762724649699E-01 0.0000000000000000E+00 -1.0001253424164452E-02 -5.6145506327438584E-03 2.9290175462825141E-04 -atom 1.7075894413793002E+01 1.1421205582000002E+01 2.4027048543999999E+01 O -3.4828423145469906E-01 0.0000000000000000E+00 2.4927860555662781E-05 -3.9805470838962147E-03 8.9863872054458394E-03 -atom 2.9026486927000001E+00 1.4185336528000002E+01 2.4050086987000000E+01 Mg 3.2454737976948755E-01 0.0000000000000000E+00 -7.7100591770327140E-03 4.6873998371935151E-03 -1.3523826924830043E-02 -atom 1.7045656265742000E+01 1.1382810885000000E+01 2.8094293014999998E+01 Mg 3.2875417706283000E-01 0.0000000000000000E+00 9.8263739860124065E-03 -2.7129237364947917E-03 -1.4260461533234682E-02 -atom 2.9119668371000000E+00 1.4181088046000001E+01 2.8044752600999999E+01 O -3.4883507746559250E-01 0.0000000000000000E+00 -8.7281609231111001E-03 7.2813936449812895E-03 1.2850607070390355E-02 -atom 1.0413278368000002E-02 1.1323763827000002E+01 3.2100372837999998E+01 O -3.4040606525743328E-01 0.0000000000000000E+00 -3.7294195258207024E-03 8.8128761558226350E-03 8.9356201619171030E-03 -atom 2.7888050607000006E+00 1.4200832470000002E+01 3.2081624640000001E+01 Mg 3.3235814987891393E-01 0.0000000000000000E+00 1.2524653931380346E-02 -1.9817507015517976E-03 -8.9180933887462455E-03 -atom 1.7091929343518501E+01 1.1380297133999999E+01 3.6148026784000002E+01 Mg 3.2842388397732730E-01 0.0000000000000000E+00 3.8891935119927880E-03 1.1121408461823574E-03 4.1275552633781741E-03 -atom 2.8964801357000005E+00 1.4225437477000002E+01 3.6102833042000000E+01 O -3.1247489207792084E-01 0.0000000000000000E+00 -1.5908296223835990E-02 1.3910554948119750E-02 -7.1533444785112643E-03 -atom 1.7049035190295999E+01 1.1455866520000002E+01 4.0155035312999999E+01 O -3.9718514714947045E-01 0.0000000000000000E+00 2.6982404026021996E-03 -4.3445112467236707E-03 -7.3283187454240518E-03 -atom 2.8743271236000005E+00 1.4294384262000001E+01 4.0132651035999999E+01 Mg 3.8725258795124762E-01 0.0000000000000000E+00 -2.8464720938434166E-03 -7.5522874401248311E-03 8.9518084157652594E-03 -atom 5.7360837333000001E+00 1.7083132839117003E+01 2.0040227467000001E+01 Mg 3.7342003398233831E-01 0.0000000000000000E+00 -4.6416680809579182E-03 5.6223634100099618E-03 -8.8347133110094136E-03 -atom 8.5193853072000003E+00 2.8764031199000000E+00 1.9994398985000000E+01 O -4.0112209845641089E-01 0.0000000000000000E+00 2.2344536792240199E-03 -4.4102164556553749E-04 8.5498385895119555E-03 -atom 5.6375475999000004E+00 1.7056498228451002E+01 2.4029267612000002E+01 O -3.4610575012682820E-01 0.0000000000000000E+00 9.3432984350521990E-03 5.9691185567860390E-03 1.5162412347093786E-02 -atom 8.5444746323000018E+00 2.8328648157999998E+00 2.4073209125999998E+01 Mg 3.3444687859953010E-01 0.0000000000000000E+00 -3.6022904355951617E-03 -1.9405042137533128E-04 -2.0070656039194140E-02 -atom 5.6374929679000001E+00 8.9788629595000009E-03 2.8040190972000001E+01 Mg 3.2977286773217079E-01 0.0000000000000000E+00 1.9180544231356819E-03 -4.1678412529296228E-03 -8.1920647738143847E-03 -atom 8.5205746819000012E+00 2.8135749087000006E+00 2.8097702553000001E+01 O -3.4517785256341482E-01 0.0000000000000000E+00 4.9498654539698759E-03 5.4631165250666825E-03 5.1198989641643043E-03 -atom 5.7090540565000003E+00 1.6821528168000002E-02 3.2068389906000000E+01 O -3.4554638801648696E-01 0.0000000000000000E+00 -1.0832851746745010E-03 -1.2954283603171517E-03 1.0349151818271042E-02 -atom 8.5099907611999992E+00 2.8387661466000003E+00 3.2089405585999998E+01 Mg 3.3382590130835504E-01 0.0000000000000000E+00 3.4548141399002104E-03 -3.6050525125875968E-04 -7.1966966226778076E-03 -atom 5.7491607504999998E+00 2.6551802873000005E-02 3.6161801185000002E+01 Mg 3.2671030857881539E-01 0.0000000000000000E+00 -5.6461229426716473E-03 -2.8924993750784368E-03 1.3265932211966119E-03 -atom 8.5696933089999998E+00 2.8243981820000004E+00 3.6095548903999997E+01 O -3.1121445409967080E-01 0.0000000000000000E+00 -1.2806521502472126E-02 1.3215610899228099E-02 -6.0618142144911995E-03 -atom 5.6004605746999996E+00 1.7058153326061003E+01 4.0102869652999999E+01 O -3.9549490315911745E-01 0.0000000000000000E+00 8.7356866720462740E-03 8.7972732697152896E-03 -5.8687742267240009E-03 -atom 8.5839177868000025E+00 2.8525893410000003E+00 4.0129186941000000E+01 Mg 3.9618401154005384E-01 0.0000000000000000E+00 -2.4314200691199815E-03 -2.5291688373276547E-03 8.8613814888572860E-03 -atom 5.6735244868000008E+00 5.6849201959000011E+00 1.9979804725000001E+01 Mg 3.6065557836492707E-01 0.0000000000000000E+00 7.5165981524189726E-03 2.2759944045692847E-03 -9.5695468907400841E-03 -atom 8.5832999976000011E+00 8.5656793231999995E+00 1.9987182838999999E+01 O -4.0283363399652794E-01 0.0000000000000000E+00 -2.7196462357792967E-03 6.5760566764715483E-03 2.3046286724660320E-03 -atom 5.7075209596000001E+00 5.6897493150000011E+00 2.4036549652000001E+01 O -3.4540454100172940E-01 0.0000000000000000E+00 3.2061615449256544E-03 -3.9959738152929526E-04 1.0830914262151348E-02 -atom 8.6020291474000015E+00 8.5486919148999991E+00 2.3965788408999998E+01 Mg 3.2682977765946147E-01 0.0000000000000000E+00 -6.3983308569506517E-03 7.8912951616734374E-04 -8.6368549462891540E-03 -atom 5.7493104546000007E+00 5.6905967816000000E+00 2.8035716479000001E+01 Mg 3.2614167936219646E-01 0.0000000000000000E+00 -7.1530421087405895E-03 1.1166426172505585E-03 -8.3338029456596647E-03 -atom 8.5305642648000024E+00 8.5336383575999992E+00 2.8041326564999999E+01 O -3.4704518542992951E-01 0.0000000000000000E+00 5.0686395676154518E-03 -2.5168251816381562E-03 1.3287680688971635E-02 -atom 5.6467260935000008E+00 5.6755829275000007E+00 3.2090861072000003E+01 O -3.0651620021158088E-01 0.0000000000000000E+00 5.1240072599510241E-03 1.9281253860233606E-03 2.5235678692043070E-02 -atom 8.5337005863000002E+00 8.5466174492999993E+00 3.2081751156999999E+01 Mg 3.3142205106456285E-01 0.0000000000000000E+00 -1.0962831680028295E-03 1.7084285333628076E-03 -8.7614204917184444E-03 -atom 5.6610188848999998E+00 5.6993559449999998E+00 3.6064080941000000E+01 Al 4.0981307620742680E-01 0.0000000000000000E+00 3.3629312952144024E-03 4.3852034801696608E-03 1.5754445418297184E-02 -atom 8.5010303797999995E+00 8.5362875267000007E+00 3.6131963186999997E+01 O -2.9091958147245911E-01 0.0000000000000000E+00 5.8062821305859206E-04 -1.8453055801506116E-03 -1.1778168824753583E-02 -atom 5.6984002350000003E+00 5.7462274801000000E+00 4.0178786901000002E+01 O -3.6216384625985165E-01 0.0000000000000000E+00 2.7586938568363372E-04 -6.5978442989422558E-03 -2.4971510579839321E-02 -atom 8.5592887233999999E+00 8.5947597306000016E+00 4.0146193152000002E+01 Mg 3.7810321218398363E-01 0.0000000000000000E+00 -1.9362641209401713E-03 -2.9925036748935834E-03 1.1699906450890222E-02 -atom 5.6032739042000008E+00 1.1399683984000001E+01 1.9913916443000002E+01 Mg 4.1791251306477228E-01 0.0000000000000000E+00 8.7334759021850880E-03 -3.7447286259103255E-04 6.0786148207933079E-03 -atom 8.5029228270000008E+00 1.4343324046000001E+01 2.0023014406000001E+01 O -4.0228298247337763E-01 0.0000000000000000E+00 7.0059592272310343E-03 -1.3510885433469698E-02 8.2994425454704728E-04 -atom 5.6720512753000012E+00 1.1358988262000000E+01 2.4060251955999998E+01 O -3.4712093400918431E-01 0.0000000000000000E+00 6.8347044672535696E-03 -3.4793915691578990E-04 4.1423118344890326E-03 -atom 8.5254411798000014E+00 1.4231011829000000E+01 2.4012346344000001E+01 Mg 3.3249607431034101E-01 0.0000000000000000E+00 -1.6605222653351620E-03 6.0445368165773083E-04 -9.5984986897399774E-03 -atom 5.7426630599999999E+00 1.1378874679999999E+01 2.8023933603000000E+01 Mg 3.2413149036707861E-01 0.0000000000000000E+00 -3.0828979956066464E-03 1.9916671725863800E-03 -2.7779121235398017E-03 -atom 8.6362523685000010E+00 1.4255022857000000E+01 2.8036097202000001E+01 O -3.4992251769580884E-01 0.0000000000000000E+00 -5.1780130098353309E-03 2.8478378807787909E-04 1.2338345144871782E-02 -atom 5.7117658322000002E+00 1.1454697101000001E+01 3.2073160784000002E+01 O -3.4540108561664140E-01 0.0000000000000000E+00 2.0868774435990806E-03 -6.7077419100556148E-03 9.3074419085056228E-03 -atom 8.5246584174999995E+00 1.4270581047000002E+01 3.2102696917000003E+01 Mg 3.3480445647613249E-01 0.0000000000000000E+00 -3.1025910792861207E-03 1.4916740989638852E-04 -1.3031263472609826E-02 -atom 5.7186666391000012E+00 1.1422359334999999E+01 3.6101213659999999E+01 Mg 3.2813653471690885E-01 0.0000000000000000E+00 -2.3228155607034535E-03 -3.4152678080275419E-04 8.8958804323309559E-03 -atom 8.5627598477000006E+00 1.4273198941000002E+01 3.6166519037999997E+01 O -3.1044009306062004E-01 0.0000000000000000E+00 1.1403449038898093E-02 -1.1740346347384710E-02 -1.4977180549258132E-02 -atom 5.7264381750000002E+00 1.1398781375000002E+01 4.0260042284000001E+01 O -4.0152383538759395E-01 0.0000000000000000E+00 -4.9612798950742962E-04 4.0308271771768425E-04 -1.3360842665371209E-02 -atom 8.5102664156000021E+00 1.4232221424000002E+01 4.0091178051000000E+01 Mg 3.8461825101443542E-01 0.0000000000000000E+00 4.0484528173557143E-04 3.4138190653965651E-03 1.4101465681800648E-02 -atom 1.1401532344000001E+01 4.5076087540000004E-02 2.0029059109999999E+01 Mg 4.0434089461753853E-01 0.0000000000000000E+00 -2.3017362897465297E-03 6.4832804699745616E-04 -8.4734939808159583E-03 -atom 1.4239757122000000E+01 2.8608573080000004E+00 1.9951038843999999E+01 O -4.0269081201368068E-01 0.0000000000000000E+00 9.9306819558748127E-04 -4.4260643897675971E-03 1.1172372683743012E-02 -atom 1.1393443466000003E+01 1.7096738299317003E+01 2.4001081706000001E+01 O -3.4644736886291427E-01 0.0000000000000000E+00 2.9810668338261562E-03 2.0322189543224524E-03 1.6635320431009695E-02 -atom 1.4231685554000000E+01 2.8864018680000005E+00 2.4021645382999999E+01 Mg 3.3391498829207378E-01 0.0000000000000000E+00 4.7356302129049560E-03 -1.9312755815954390E-03 -1.4139343126608007E-02 -atom 1.1402686003000001E+01 3.9371628390000003E-02 2.8113584924999998E+01 Mg 3.2637464521159698E-01 0.0000000000000000E+00 -3.8939120230602614E-03 -6.3602380119883572E-03 -1.3436792000149215E-02 -atom 1.4244927525000000E+01 2.8375641675000005E+00 2.8036863637000000E+01 O -3.4526722283733730E-01 0.0000000000000000E+00 -1.3453525596405910E-03 -1.4874751130077304E-03 1.2369740535314507E-02 -atom 1.1395989211000002E+01 4.7920427509000009E-03 3.2086785538000001E+01 O -3.4317538266324116E-01 0.0000000000000000E+00 3.7049467038579574E-03 -3.3308782870051498E-04 7.9583519089837067E-03 -atom 1.4238799238000002E+01 2.8820363931000004E+00 3.2090336899999997E+01 Mg 3.3859570914612275E-01 0.0000000000000000E+00 3.8354666442445471E-04 1.1945355568596405E-03 -6.5350665371012220E-03 -atom 1.1420507253000000E+01 1.8697459156999999E-02 3.6120652571999997E+01 Mg 3.2717406973233076E-01 0.0000000000000000E+00 -1.4074274500558454E-06 6.1803709797279090E-04 7.6177137022979142E-03 -atom 1.4268517750000003E+01 2.8561106375000000E+00 3.6168027133000002E+01 O -3.1199799110455384E-01 0.0000000000000000E+00 1.0985170275743425E-02 -1.4322877966993929E-02 -1.3833625782641232E-02 -atom 1.1414591957000003E+01 1.7014573542456002E+01 4.0173253651000003E+01 O -3.9787972466062677E-01 0.0000000000000000E+00 -1.1802046539979981E-03 5.7622074109458842E-03 -8.3705764375444150E-03 -atom 1.4256298422000002E+01 2.8717039193999998E+00 4.0140854601000001E+01 Mg 3.8944129327761023E-01 0.0000000000000000E+00 -2.9953608734921587E-03 -4.3556478687105720E-03 1.0972486035190073E-02 -atom 1.1393721861000001E+01 5.7236951243999998E+00 2.0010035087999999E+01 Mg 4.0293056065045130E-01 0.0000000000000000E+00 -6.7506548369237335E-04 -2.5306939181998270E-03 -9.2641560861815731E-03 -atom 1.4257639788000002E+01 8.4981605285000015E+00 1.9925047364000001E+01 O -4.0308428555845843E-01 0.0000000000000000E+00 -2.6188532365647448E-03 9.6244098283274158E-03 7.4098716124607038E-03 -atom 1.1373306754000000E+01 5.7232945403000013E+00 2.3983895820000001E+01 O -3.4610510814460854E-01 0.0000000000000000E+00 3.8999330882991713E-03 -3.5558361864384837E-03 1.9000812989500800E-02 -atom 1.4251016393000000E+01 8.5961130012000027E+00 2.4011062539000001E+01 Mg 3.3563369794527187E-01 0.0000000000000000E+00 5.7674419506252208E-03 -2.9167073543292679E-03 -9.7945551977524775E-03 -atom 1.1392303111000002E+01 5.6922237034000007E+00 2.8086502354999997E+01 Mg 3.3577567445494227E-01 0.0000000000000000E+00 2.5214409149764126E-03 4.7424710805250118E-03 -1.0026466731436664E-02 -atom 1.4307995467000000E+01 8.5052796176999994E+00 2.8127594521999999E+01 O -3.4632024265923089E-01 0.0000000000000000E+00 -7.6466444887403366E-03 2.0429193224533802E-03 3.7154181601126922E-04 -atom 1.1467787838000001E+01 5.7303018143000006E+00 3.2140124452000002E+01 O -3.4272129620502212E-01 0.0000000000000000E+00 -1.1017833555252250E-02 -5.3728430206606888E-03 9.3998708057464557E-04 -atom 1.4223684114000001E+01 8.5394621151999992E+00 3.2083417384999997E+01 Mg 3.2658585338481128E-01 0.0000000000000000E+00 6.8535319553358429E-03 -2.4435568399561731E-03 -8.4326418701744198E-03 -atom 1.1398360231000000E+01 5.6984501048000000E+00 3.6109137658999998E+01 Mg 3.2446795575973625E-01 0.0000000000000000E+00 -2.2870341390133779E-03 4.4921740418156259E-04 8.8184976305932614E-03 -atom 1.4243599161000002E+01 8.4926708933999997E+00 3.6111924268000003E+01 O -3.1027087421689914E-01 0.0000000000000000E+00 -9.1648119194078850E-03 1.8263215758771517E-02 -5.3276399720261483E-03 -atom 1.1387116342000001E+01 5.7224672938000012E+00 4.0150551843000002E+01 O -4.0224397193198974E-01 0.0000000000000000E+00 -3.0147796413940457E-04 -9.3396087155044765E-04 -5.3473878353628478E-03 -atom 1.4251826367000001E+01 8.5541300360000001E+00 4.0169736718999999E+01 Mg 3.9141809039880648E-01 0.0000000000000000E+00 1.2313578705905651E-03 -3.7708794060614158E-03 7.5138237015704339E-03 -atom 1.1397087406000001E+01 1.1432029951000001E+01 1.9991521328999998E+01 Mg 4.1163259599154606E-01 0.0000000000000000E+00 -3.2533866856877857E-03 1.3072581256971745E-04 2.6060303415614963E-04 -atom 1.4222100486000002E+01 1.4237423386000001E+01 1.9890837445999999E+01 O -3.9861261294319328E-01 0.0000000000000000E+00 -1.0411804733609163E-03 -2.1753586313846426E-03 7.6341255215008150E-03 -atom 1.1397172084999999E+01 1.1362254483999999E+01 2.4106729256000001E+01 O -3.4426097778309650E-01 0.0000000000000000E+00 2.0492818794526379E-03 4.8859688975932533E-03 7.5739862010800721E-04 -atom 1.4223050564000001E+01 1.4272733426000002E+01 2.4026767277000001E+01 Mg 3.3507591789797203E-01 0.0000000000000000E+00 5.8927317757140173E-03 -2.0719699918074065E-03 -1.3901203284401087E-02 -atom 1.1412415162000000E+01 1.1398466358000000E+01 2.8036581274000000E+01 Mg 3.2599946771409777E-01 0.0000000000000000E+00 -2.6444737613612961E-03 -1.6554631289756800E-03 -9.6895758554334261E-03 -atom 1.4265352610000001E+01 1.4216093689000001E+01 2.8052093902999996E+01 O -3.4707768329649691E-01 0.0000000000000000E+00 -1.2783285448500080E-03 5.5603988851194181E-03 1.4210041117132843E-02 -atom 1.1401696598999999E+01 1.1369599225000000E+01 3.2083243398000000E+01 O -3.0688777105113402E-01 0.0000000000000000E+00 -1.2059973516713688E-03 4.6005051499429447E-03 2.2428729781030724E-02 -atom 1.4233083328000001E+01 1.4215807831000001E+01 3.2083725031999997E+01 Mg 3.3018690623164043E-01 0.0000000000000000E+00 2.8541143928070500E-03 3.6439113226676068E-04 -9.2816049888521726E-03 -atom 1.1446195847000000E+01 1.1455486685000000E+01 3.6062830566000002E+01 Al 4.0123726733194143E-01 0.0000000000000000E+00 -2.1985400451350269E-03 -6.3854607337144251E-03 1.7324920373885114E-02 -atom 1.4275939497000001E+01 1.4231407235000002E+01 3.6076973256999999E+01 O -2.8677889278053709E-01 0.0000000000000000E+00 -3.2733478695197746E-03 1.0277611195638819E-03 -6.4753348517087124E-03 -atom 1.1412436308000000E+01 1.1399368513000002E+01 4.0122450030000003E+01 O -3.5646759316313670E-01 0.0000000000000000E+00 -1.0638162405854552E-03 -5.8923299003613518E-04 -2.2411501665257703E-02 -atom 1.4206953179000001E+01 1.4201432515000002E+01 4.0151366428999999E+01 Mg 3.7555739662669552E-01 0.0000000000000000E+00 4.3802765720552042E-03 6.2851396980725454E-03 1.2082522514422480E-02 -atom 2.7674441650000001E+00 3.2676547854000000E+00 1.5266538963000000E+01 Au 3.6996649330713637E-02 0.0000000000000000E+00 4.1692777447743091E-04 -5.3306566427276467E-03 5.4795018172667763E-02 -atom 2.7884963172999999E+00 3.1844017731000003E+00 1.0716139441999999E+01 Au -1.4394128296917899E-01 0.0000000000000000E+00 1.6980388305891419E-04 -6.6566473882844889E-04 -3.6118292485412387E-02 -energy -5.4395700637001893E+04 -charge 5.6066262743570405E-15 -end diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain2/.DS_Store b/examples/interface-LAMMPS/4G-examples/carbon-chain2/.DS_Store deleted file mode 100644 index 03e746d7795a4f85c524d2b38001dbe4d2462a00..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 6148 zcmeHK!A`Sjzqo_IkCRH}m1nZKrR5bN3Zk%9xUzfE z*iM{e6gQpW1>T)FNzXO*X%q$Tw&R}p-Eq6PaTtY(d$O7^`jgj}Bcp%;yt(J1s{ zHIA)2gvg70yI7h`8vA9rQ)^7ia#F8X%5t~1H=X81X{&m0-09!lPadX^Pnuv3-=dOr zgEM#rW8qr8_&RW5wwSmu;MN|7K@{FV|7`HtpoGK#F+dFbK?clLCRYF8+-b_h05R~r z4B-ACK@ly3sYbPRK%+_kz#O=hfQ_{T=17B6dWw)BJ zHgmSltrE{#3EBZg!MIf8dkPrpD27-(iZ?-(fM22kXccffC}7|0@{r);})-!y|sBc>$L^GgImoH+ze}{Ab2|ldOOC( f+VR?pqORB)_iN%D=yc?r4&={(=|ZCdw^ra6E`Sv~ diff --git a/examples/interface-LAMMPS/4G-examples/water-test/.DS_Store b/examples/interface-LAMMPS/4G-examples/water-test/.DS_Store deleted file mode 100644 index 7a955f60e9b54645e90290dce9636aca73a42813..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 8196 zcmeHMTWnNC82!Lw8c`l7l8s5;LS4<26xZyu`!{#_%S_#0R6qN3YS45Q9--c+eLgjYbonjQ^ZD+d$iWGunhRn={|c z{PWM8|DSJW@}C6&>`!a00963M=n<%tQMO7Fa`CK41%68rA(B2o5*%m(i+;%!y@Q6p z1Azwu4+I_vJP>$bEqH+LY>`-=dtXX}Jn%r^fjiOz;(UnEBQWaYqD1fLpv(&a2t^3s zB`Q-K;ORtsjQY4J(Nm={W%Pi)D*7P?N_CP)M0didkBbteI-pbs^k+stLP2kK(u;WA z0izOwJn%r^ft4N*+ou#vP+^XKx5V%9tdoqJcAVr_<4MzS+?JN_v7oT1cwGr&rL1&A z>8aSPosGGwn|Auu)Co~Lrn<9nzdT~w=2BUWA2;;ulu|ihTdrzYddgEaG@ZJf95XD< z&i31BOLM$&Vp6~uXM9Sjo}X`RZ|`c1G_`fLEHp;uTRS>h8zZeP9i0mcoNcXZ-8VEn zcmBfsqYIC{C2d6ioPhFWHebwVu<2w5q`?KR-UkM+Z`fF_@J+mOEMquE+|)<2 zhUU&rs7^w+G{c&iB+pr{amLV7yrQU>k67xQetpZfQ_Wg`w*B8O<=&0KN#$Ro78 zQniimVT#5_O*O8YvZ<4IGvzQJ%Sdx&V-N3T71+qf6ZYI3+2hFOzR&_-SGYc2mAjQ>fTr{_*${)uFB1K*VZ?+b@ucv zE$OmVyp>QMha^cn^5n?jE#>Wuq_q!i+s?zI#4-Kc^4*Z*yHX<9!~|19HIZ;w5j2w3 zd+MlKKunj_dmF-BDI^|quk(G)JggKGWu>%z59dk|aau~dx=Ff@*ej*`dPxdm*GX}I z9gT%_hUMX6UM9W+@4^-MoH%$5zJr_aGyDpF5&Md8BW@w?ZO3X1<1Vbn2HcH}*nyqI z!o9@9LEMiAafrAW!%-Z=ah$+7YQ)4DoW--m#586wi;MU;@$o5q8eb$vzKpNntHjAm z%NRJ6|Ky%!JODDXhwfq%^d zSTqerr.out -grep ") q" log.lammps | awk '{print $NF}' | sort -n > q.dat -paste q.dat ../nnp-predict/q.dat | \ -awk 'function abs(x){return ((x < 0.0) ? -x : x)} {err=$1-$2; max=abs(err) < max ? max: abs(err); print $1-$2} END {print "MAX = ", max}' -echo "NIT = $(cat err.out | grep "eqeq-iter" | wc -l)" diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/nnp-data/log.lammps b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/nnp-data/log.lammps deleted file mode 100644 index cf83fbbd76..0000000000 --- a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/nnp-data/log.lammps +++ /dev/null @@ -1 +0,0 @@ -ERROR on proc 0: Cannot open input script md.lmp: No such file or directory (../lammps.cpp:461) diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/BUILD_WATER.f b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/BUILD_WATER.f deleted file mode 100644 index 3995dd52d0..0000000000 --- a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/BUILD_WATER.f +++ /dev/null @@ -1,395 +0,0 @@ -C************************************************************************************* -C THIS CODE GENERATES THE POSITIONS OF WATER MOLECULES (RANDOMLY) IN A CUBIC * -C PERIODIC CELL. CONSTRAINTS ARE IMPOSED ON THE MINIMUM OXYGEN-OXYGEN * -C SEPARATIONS (SEE THE DESCRIPTION INSIDE THE CODE). * -C * -C AUTHOR: DR. RAYMOND ATTA-FYNN * -C AFFILIATION: EMSL, PACIFIC NORTHWEST NATIONAL LAB, BOX 999, RICHLAND WA 99352 * -C * -C SEPTEMBER 20, 2009 * -C * -C KINDLY CITE MY PAPER IF YOU USE THIS CODE TO GENERATE INITIAL STRUCTURES * -C FOR YOUR SIMULATION * -C * -C * -C DEFINITION OF VARIABLES * -C _______________________ * -C * -C * -C ATOM_SYMB : ATOMIC SYMBOLS * -C H_MASS : ATOMIC MASS OF HYDROGEN * -C O_MASS : ATOMIC MASS OF OXYGEN * -C H2O_MASS : MOLAR MASS OF WATER * -C AVOGADRO : AVOGADRO'S NUMBER * -C RHO : DENSITY OF WATER (IN GRAMS/CM^3) * -C BOX_L : BOX LENGTH (IN ANGSTROMS) * -C NWM : TOTAL NUMBER OF WATER MOLECULES * -C NAT : TOTAL NUMBER OF ATOMS=3*NWM * -C POS(3,NMAX) : ATOMIC POSITION (IN ANGSTROMS) * -C D_OH : O-H BOND DISTANCE (IN ANGSTROMS) * -C ANG_HOH : H-O-H BOND ANGLE (IN DEGREES) * -C ANG_EPS : H-O-H BOND ANGLE TOLERANCE(IN DEGREES) * -C RCUT_OO : MIMIMUM O-O SEPARATION (IN ANGSTROM) * -C RAN2 : RANDOM NUMBER GENERATOR FUNCTION (FROM NUMERICAL RECIPES) * -C ISEED : RANDOM NUMBER SEED * -C DIST(A,B,L) : FUNCTION WHICH COMPUTES THE DISTANCE BETWEEN POINTS AND B * -C IN BOX OF LENGTH L SUBJECT TO PERIODIC BOUNDARY CONDITIONS * -C ICOUNT : ATOM COUNTER * -C OUTPUT_FILE : NAME OF FILE IN WHICH OUTPUT IS WRITTEN * -C * -C************************************************************************************* - - - PROGRAM BUILD_WATER - IMPLICIT DOUBLE PRECISION (A-H,O-Z) - PARAMETER (N1=10000) -C N1 IS THE MAXIMUM NUMBER OF WATER MOLECULES - CHARACTER ATOM_SYMBOL(3*N1)*2, OUTPUT_FILE*30 - DIMENSION POS(3,3*N1), ATOM_MASS(3*N1) - DIMENSION TMP0(3), TMP1(3) - EXTERNAL RAN2, DISTANCE - DATA ISEED/-1/, PI/3.14159265358979D+0/ - DATA AVOGADRO/6.02214179D+23/ - - -C************************************************************************************* -C EDIT THIS SECTION ACCORDING TO YOUR NEEDS * -C************************************************************************************* - -C (A) FIXED INPUT PARAMETERS -C NOTE: TO SIMULATE DEUTERIUM SET H_MASS = 2.01410178D0 - - H_MASS = 1.008D0 - O_MASS = 15.9994D0 - H2O_MASS = O_MASS + 2.D0*H_MASS - -C (B) VARIABLE INPUT PARAMETERS: -C SET THE NUMBER OF WATER MOLECULES NWM, -C SET THE DENSITY OF WATER RHO IN G/CM**3 -C SET THE O--H BOND LENGTH D_OH IN ANGSTROM -C SET THE H-O-H ANGLE ANG_HOH IN DEGREES -C SET THE ANGLE TOLERANCE ANG_EPS IN DEGREES -C SET THE MINIMUM O--O BOND LENGTH RCUT_OO IN ANGSTROM -C SET THE NAME OF THE OUTPUT FILE - - NWM = 256 - RHO = 0.997D0 - D_OH = 1.0D0 - ANG_HOH = 109.47D0 - ANG_EPS = 1.D-5 - RCUT_OO = 2.7D0 - OUTPUT_FILE = '768_water.xyz' - -C************************************************************************************* -C EDITABLE SECTION ENDS HERE * -C************************************************************************************* - - - - -C************************************************************************************* -C COMPUTING THE LENGTH OF THE BOX * -C************************************************************************************* - -C DETERMINE THE TOTAL MASS - TOTAL_MASS = DFLOAT(NWM)*H2O_MASS - -C COMPUTE THE BOX LENGTH IN ANGSTROM - BOX_L = 1.D8*((TOTAL_MASS/(AVOGADRO*RHO))**(1.D0/3.D0)) - - -C************************************************************************************* -C SUCCESSIVE GENERATION OF WATER MOLECULES * -C************************************************************************************* - -C IN THIS SECTION OF THE CODE, WATER MOLECULES WILL BE RANDOMLY GENERATED IN A -C CUBIC BOX WITH PREDIODIC BOUNDARY CONDITIONS AND FOLlOWING CONSTRAINTS: -C THE O-O DISTANCE IS AT LEAST RCUT_OO. - -C IMPORTANT NOTES: -C (a) ANY FAIRLY GOOD RANDOM NUMBER GENERATOR IS OKAY. THE RANDOM NUMBER USED -C HERE WAS TAKEN VERBATIM FROM NUMERICAL RECIPES (F77 VERSION) -C -C (b) IN THIS CODE NO CONSTRAINT WAS IMPOSED ON THE ORIENTATION OF THE WATER -C DIPOLE VECTORS; THEY ARE RANDOM. - - -C NAT IS THE TOTAL NUMBER OF ATOMS - NAT = 3*NWM - ICOUNT = 0 - - DO WHILE (ICOUNT.LT.NAT) - -C RANDOMLY GENERATE AN OXYGEN ATOMIC POSITION IN THE INTERVAL [-L/2, L/2]^3 - DO 11 I = 1, 3 - TMP0(I) = BOX_L*(RAN2(ISEED)-0.5D0) - 11 CONTINUE - - IF(ICOUNT.EQ.0)GOTO 16 - -C LOOP OVER ALL PREVIOUSLY GENERATED O-ATOMS UP TILL NOW - DO 14 I = 1, ICOUNT - -C MAKE SURE H ATOMS ARE NOT USED IN THE CONSTRAINT CHECK - IF(MOD(I+2,3).NE.0)GOTO 14 - -C TEMPORARILY STORE THE O POSITION IN TMP1 - DO 15 J = 1, 3 - TMP1(J) = POS(J,I) - 15 CONTINUE - -C CHECK IF O-O DISTANCE CONSTRAINT IS SATISFIED, IF NOT REJECT - DOO = DISTANCE(TMP0,TMP1,BOX_L) - IF(DOO.LT.RCUT_OO)GOTO 27 - - 14 CONTINUE - - 16 CONTINUE - -C ACCEPT THE GENERATED OXYGEN ATOM - ICOUNT = ICOUNT + 1 - DO 17 I = 1, 3 - POS(I,ICOUNT) = TMP0(I) - 17 CONTINUE - -C RECORD THE ATOMIC SYMBOL AND MASS - ATOM_SYMBOL(ICOUNT) = 'O' - ATOM_MASS(ICOUNT) = O_MASS - -C****************************FIRST H POSITION WILL BE GENERATED HERE****************** - -C THE PROCEDURE IS STRAIGTH-FOWARD: SIMPLY GENERATE A RANDOM VECTOR OF -C LENGHT D_OH. WITH O AS THE ORIGIN OF THE VECTOR, SIMPLY ADD H TO THE -C OTHER END - - 18 CONTINUE - -C RANDOM GENERATE A VECTOR ALONG WHICH THE OH BOND WILL BE FORMED. - V_MODULUS = 0.D0 - DO 19 I = 1, 3 - TMP0(I) = 2.D0*RAN2(ISEED)-1.D0 - V_MODULUS = V_MODULUS + TMP0(I)*TMP0(I) - 19 CONTINUE - V_MODULUS = DSQRT(V_MODULUS) - -C ENSURE THAT THE MODULUS OF THE VECTOR IS NOT CLOSE TO ZERO - IF(V_MODULUS.LT.1.D-5)GOTO 18 - -C MAKE THE LENGTH OF THE VECTOR 1 - DO 20 I = 1, 3 - TMP0(I) = TMP0(I)/V_MODULUS - 20 CONTINUE - -C GENERATE THE FIRST H ATOMIC POSITION USING TMP0 - ICOUNT = ICOUNT + 1 - DO 21 I = 1, 3 - POS(I,ICOUNT) = POS(I,ICOUNT-1)+D_OH*TMP0(I) - 21 CONTINUE - -C RECORD THE ATOMIC SYMBOL AND MASS - ATOM_SYMBOL(ICOUNT) = 'H' - ATOM_MASS(ICOUNT) = H_MASS - -C****************************GENERATION OF FIRST H POSITION DONE********************** - - - -C****************************SECOND H POSITION WILL BE GENERATED HERE***************** - -C THE PROCEDURE TO GENERATE THE SECOND-HYDROGEN IS SIMILAR TO THE FIRST -C HOWEVER, THE CONSTRAINT WATER BOND ANGLE CONSTRAINT MUST BE SATISFIED. - - -C RANDOM GENERATE A VECTOR ALONG WHICH THE OH BOND WILL BE FORMED. - 22 CONTINUE - V_MODULUS = 0.D0 - DO 23 I = 1, 3 - TMP0(I) = 2.D0*RAN2(ISEED)-1.D0 - V_MODULUS = V_MODULUS + TMP0(I)*TMP0(I) - 23 CONTINUE - V_MODULUS = DSQRT(V_MODULUS) - -C ENSURE THAT THE MODULUS OF THE VECTOR IS NOT CLOSE TO ZERO - IF (V_MODULUS.LT.1.D-5)GOTO 22 - -C MAKE THE LENGTH OF THE VECTOR 1 - DO 24 I = 1, 3 - TMP0(I) = TMP0(I)/V_MODULUS - 24 CONTINUE - -C TEMPORARILIY GENERATE THE SECOND H POSTION (STORED IN TMP0) -C ALSO STORE THE FIRST H POSITION (GENERATED IN THE PREVIOUS BLOCK) IN TMP1 - DO 25 I = 1, 3 - TMP0(I) = POS(I,ICOUNT-1)+D_OH*TMP0(I) - TMP1(I) = POS(I,ICOUNT) - 25 CONTINUE - -C COMPUTE THE H-O-H BOND ANGLE USING THE LAW OF COSINES - DHH = DISTANCE(TMP0,TMP1,BOX_L) - ANG_TMP = DACOS((D_OH**2 + D_OH**2 - DHH**2)/(2.D0*D_OH**2)) - ANG_TMP = 180.D0*ANG_TMP/PI - -C CHECK IF BOND ANGLE IS WITHIN TOLERANCE, IF NO REJECT - ANG_TMP = ANG_TMP-ANG_HOH - IF(DABS(ANG_TMP).GT.ANG_EPS)GOTO 22 - -C GENERATE THE SECOND H ATOMIC POSITION - ICOUNT = ICOUNT + 1 - DO 26 I = 1, 3 - POS(I,ICOUNT) = TMP0(I) - 26 CONTINUE - -C RECORD THE ATOMIC SYMBOL AND MASS - ATOM_SYMBOL(ICOUNT) = 'H' - ATOM_MASS(ICOUNT) = H_MASS - -C PRINT SUCCESSFUL GENERATION WATER MOLECULE ON THE SCREEN - WRITE(*,32)ICOUNT/3 - - 27 CONTINUE - - END DO - -C************************************************************************************* -C GENERATION OF WATER MOLECULES DONE * -C************************************************************************************* - - -C************************************************************************************* -C PRINTING OUTPUT * -C************************************************************************************* - - OPEN(28,FILE=OUTPUT_FILE,STATUS='UNKNOWN') - WRITE(28,'(I7)')NAT - WRITE(28,'(F12.4)')BOX_L - -C SHIFT ALL ATOMS TO [-L/2,L/2]^3 - - BOX_L_INV = 1.D0/BOX_L - - DO 29 I = 1, NAT - DO 30 J = 1, 3 - TMP = POS(J,I) - TMP = TMP - BOX_L*DNINT(TMP*BOX_L_INV ) - POS(J,I)=TMP - 30 CONTINUE - IF(ATOM_SYMBOL(I).EQ.'H') THEN - WRITE(28,33)I,1,'0.0',(POS(J,I),J=1,3) - ELSE - WRITE(28,33)I,2,'0.0',(POS(J,I),J=1,3) - ENDIF - 29 CONTINUE - CLOSE(28) - - -C************************************************************************************* -C OUTPUT PRINTING DONE * -C************************************************************************************* - - - - WRITE(*,34)OUTPUT_FILE - - 32 FORMAT('GENERATED WATER MOLECULE',2X,I7) - 33 FORMAT(I4,2X,I1,X,A3,3F12.6) - 34 FORMAT(//,'TASK COMPLETED',// - > 'OUTPUT XYZ FILE IS:',2X,A,//) - - - STOP - - END - - -C END OF PROAGRAM - - - -C************************************************************************************* -C DISTANCE FUNCTION * -C************************************************************************************* - - FUNCTION DISTANCE(A, B, BOX_L) - IMPLICIT DOUBLE PRECISION (A-H,O-Z) - DIMENSION A(3), B(3) - - BOX_L_INV = 1.D0/BOX_L - DISTANCE = 0.D0 - - DO 10 I = 1, 3 - TMP = A(I)-B(I) - TMP = TMP - BOX_L*DNINT(TMP*BOX_L_INV) - DISTANCE = DISTANCE + TMP**2 - 10 CONTINUE - - DISTANCE = DSQRT(DISTANCE) - - RETURN - - END - - -C************************************************************************************* -C DISTANCE FUNCTION ENDS HERE * -C************************************************************************************* - - - - -C************************************************************************************* -C FORTRAN 77 RANDOM NUMBER GENERATOR * -C REFERENCE: NUMERICAL RECIPES IN FORTRAN 77: THE ART OF SCIENTIFIC COMPUTING * -C SECOND EDITION (CAMBRIDGE UNIVERSITY PRESS, 1992) * -C************************************************************************************* - -C Long period (> 2 x 10^18) random number generator of L'Ecuyer -C with Bays-Durham shuffle and added safeguards. Returns a uniform -C random deviate between 0.0 and 1.0 (exclusive of the endpoint values). -C Call with IDUM a negative integer to initialize; thereafter, do not -C alter IDUM between successive deviates in a sequence. RNMX should -C approximate the largest floating value that is less than 1. - - FUNCTION RAN2(IDUM) - INTEGER IDUM,IM1,IM2,IMM1,IA1,IA2,IQ1,IQ2,IR1,IR2,NTAB,NDIV - DOUBLE PRECISION ran2,AM,EPS,RNMX - PARAMETER (IM1=2147483563,IM2=2147483399,AM=1.D0/IM1, - >IMM1=IM1-1,IA1=40014,IA2=40692,IQ1=53668,IQ2=52774,IR1=12211, - >IR2=3791,NTAB=32,NDIV=1+IMM1/NTAB,EPS=1.2D-7,RNMX=1.D0-EPS) - INTEGER IDUM2,J,K,IV(NTAB),IY - SAVE IV,IY,IDUM2 - DATA IDUM2/123456789/, IV/NTAB*0/, IY/0/ - - IF(IDUM.LT.0)THEN !Initialize. - - IDUM=MAX(-IDUM,1) !Be sure to prevent IDUM = 0. - IDUM2=IDUM - DO 11 J=NTAB+8,1,-1 !Load the shuffle table (after 8 warm-ups). - IDUM=IA1*(IDUM-K*IQ1)-K*IR1 - IF(IDUM.LT.0) IDUM=IDUM+IM1 - IF (J.LE.NTAB) IV(J)=IDUM - 11 CONTINUE - IY=IV(1) - - END IF - - K=IDUM/IQ1 !Start here when not initializing. - IDUM=IA1*(IDUM-K*IQ1)-K*IR1 !Compute IDUM=mod(IA1*IDUM,IM1) without over - - IF(IDUM.LT.0) IDUM=IDUM+IM1 !flows by Schrage's method. - K=IDUM2/IQ2 - IDUM2=IA2*(IDUM2-K*IQ2)-K*IR2 !Compute IDUM2=mod(IA2*IDUM2,IM2) likewise. - - IF(IDUM2.LT.0)IDUM2=IDUM2+IM2 - J=1+IY/NDIV !Will be in the range 1:NTAB. - IY=IV(J)-IDUM2 !Here IDUM is shuffled, IDUM and IDUM2 are com- - IV(J)=IDUM !bined to generate output. - - IF(IY.LT.1)IY=IY+IMM1 - RAN2=MIN(AM*DFLOAT(IY),RNMX) !Because users don't expect endpoint values. - RETURN - END - - -C************************************************************************************* -C RANDOM NUMBER GENERATOR ROUTINE ENDS HERE * -C************************************************************************************* diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/buil_water b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/buil_water deleted file mode 100755 index fdf9fca4624d6535fd911a30598c25f0004f8bf9..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 13888 zcmeHO4RBP|6@Hs!B}l^C08!LZ*B>NkngHQXtC9duUzCIhi6n|Vmt;fYB-yyTQDBNh zH!HlZ>+Do5h*mSUSjNAqRqN1>E&&bd*rrx3<2Y^nsohAb5r0TAy8X_*_wBxYS@5rQ zrZc%S@7{Cnx%b?2&OP_s`|iH|(~*CDIZl#nnUd6*AxY9CJO_@Gq@d&kBuOXXQSoS6 zRoTVL70Qa`RGXS?sc2e^_!M9OO{-RFt5ch>{?61oF}wuXBs(66#FD1@-Ru1VL1E>$ zD;vt7et0r(LwHKck~+<}ruqCGYki3-E5Gg^aDIl!25xl77W|U(5kIZT-O}#%qLG!~ zCxYMIf&t-V_e2^cU%jWzmsHrwFEWkG*DfZ3@T>&0(SWAa`~2SKwsnGJ509`a~X<2odshN|@C3VZZ5;#i^ zUXY&ZLQBYFM*EIw;TO!AooXv{Qw)bqFzKZ zC&q71vSyTgkIAf$+1JdzVda;MBg@JwFIAS78w)DR`6P@pi;r0<78Kdd%SEs}}o!@z%tvTCj*4S_y^U_6uvriXMP>m)4%#F7q_a6Xo5 z<||HA=HMyr@Og_{n%5RLY-ni^4NpNya%8-{srb-|v)|kHaN&zt3z{Dw6Fc!R9VZ?S zr#qg(Y_2nVY-fY!z+MQ}1diUf1aH`n|3;CK|*u z@S=G|5VUzM>qUGP;xYKxj=T%A*pfP-;mQp@zq_?)v8fx=J9T{0$mo}T{Q7#$S2Wwq zh1>5N^0~Id)zIqlHx*?&lOWaF_vkuOPyu;ckX)w>#U8;K184>6>PQf(7hM?E zC>Nlblll+IwTxST05T0+6OYFu)Cl#Lp+970SfeW65JlD&ePJ(CS>Hs%$3hY$*B^)E z96Nj<7~O1tnv_#RH8DMdSL^nNPLL#MjW9u4OY%Kj>yB2|z!6f0o1?3X;&EGFb6+J6 zA*`aJ4;4MsLU(XR!RUrb912GsjK?=~8aO&PPcvI87Rpxlyq%$j?JF^`o|6%19kCq@ zMnd)_gxjb6TILdG@2=_9C+qtUzrW{5j=q1-@ToI<^gdk~W}|#Zxk9;5V)}Q#JbvSH zKEg!v2u#H{X2;{9{9DnCH2>rtq515O$P~K01B8&>gB+UYh3sxX_Hj^Lw_m|X)%Qb@ z`aZS!l`=$Nb&CkZ_QQJb!eaKi**HZ?pYhzXEjmh-9il#GylG61HseLPsD zx1o$Suwlsl-cA{UY=$6j0>hcZBjk z2cTDF%TMKh3TSIpj?pF%%~gNz6iL;ms(Nkq^Q8_ajH2uV*9uy5Y^gixhmnG`h~d^FY_ zkqS;Fr09CiL1J*ea61MZ+!hIJ8kFR&FKEoG2CV{|yH~#32!C%R#0sk!yDzV)si8HK zTrfShS8P4{{+aL{Id~@;_bM?`C9o-$)Z!8@0IdkUPqjr=TMwcK1hw@cs$wM&%vM6q zYv_xWkpDQFY)4ieqFvW>Ltn<@0WdzeE24()Aj_)ZFjZojNkLWrqpJ7D>_=cEiixVO zY=u>n?eKMFtGwlI91JZ+7@&TUfHG*as&BS`t&ki(r^Z9dV2TQcxuHcMmWA=UUS`6C zr##2Cun)4C%FD{I41VyA2r&~%Pobq>HgSRkyU0)3=i*IbYlfA68lz*RsO@>lX{H*3 zX~Pp}Z7EoA81bMjlHAysq-i}&4&KNNe!*i{H?iOSJ07QXo6wqhk|VbZB8lC~>`{iR zIc_nzS)!7+pI?S0G0ko?tlAAYM~OJJJD0Kb9k%@ELa`gz#_SNKKf#Sli+Bj`U-^F?^qn zl!@`aH%B^#o65nxSZ3eEi5|=SY9~r@FSf}FA3wTxQMfgAQ^SdfTgnGCMO^DbJ&WA! zSn)UbNizO+QYd;9+Y`K~4i86Yx263`=>!FVstyk*0HSdEm*5&NQvAWD%XYU|Yqr>8 zRXw;K!=rUrl=kI#|3yb^-j3YQ;p*Z*Z?qHTYGoJPIHmGq`G(xn(YaBsro)iZEpIvL z3)*1*r+Yy^6LIt^PO}%x%QlwqOz1y)3FkBVv6k@4L*^xnsIV9Z4cPDijuE}Ve&mN) z*tfrkoe}j;=&$w$3sB(B1V@rSG@)1F-r%c%=ym{GEmhJ!`&;0liorC;f#4w9l*7DW z9d^@2iP)fjhK?pa*8&~*;4^sDK#X$8xdRHP$ax&LE#ok!2OV6_Y!q}qgAV6#1*UQW z=|Pu3y+H|r05DX^l(5f}Ds&TK65(w-<8p>|*l}!F`>P~yig`#It9dLuZ)ZHibm9{u znQd?@qb6+G$_2QOtC5_aY%aj6Q37!FQs>7az+^4}KPT}?fPTg#aB4z;L1;wFidv(z zZ^wwnQffzC=ojqh%7O-D66YxM8F4*c2GSh+bKJSWHA{w!GX$Fe`XWn1a4_U#76b!I5>5MtB5MxDBgCskl-J3kDz0!JK??etK3NeZya}5L##CJ zw1`nnD=j>4F&m{fcBY905KQKsBS@LR#gv6u-#~w6px@RN?O2_1am&)QB%xy3LB+2 z_9+{blZ3fOs5JuKt04V%&GiafqG`?L!(gM#brCA9`>_|{jACXZH&fDlCzH5L5zIQE zG;!};<`4FBtX>yI0F&l`igbO0F{4A5BvLMZ0&LXLeJAm%S zBRxaevy{cwArn`34t>)IZtjL~Uo}M6ANuPU;0(~=#IHlfXDJNE=-xTj^kF>yGyv&^ zz47VSK%w~b7M8cMyq)Dko>^#rvM)J9MPpat_6YS+8`Zg0{04I7uMQo)Ril}cqrS+%m% zxeECTXT|bm%95I8%8bG}wT0yiX4X_*TDg2xWdXo~i)PO$nmerhM5_jajy+5tUN}!M1UQWLxjBIdaBjM<6tQ zHj-#hUO&JYd@R~YS)|cK$ITg8a49MGxU3IQpp&3eziK=s@AH0*a5$Dm^>cxe>{p0J zx8QLN@_uV^a${*!KN=~JN#pzh&uxexlrCV6k&S9kzwRW*F`5}=miRq+q9~_|@^n!a zigLavOGSB!D62)eMwCsW^osH)qP$s@`7d8d>s~s0@n5Fj{MO%>lI(=%{b*_R=ckP? zC3q~2SzycpV-^^*z?cQbEHGw)F$;`YV9Wwz78tX@m<7fx@ZBtsce-N@ahOy}AFHyD z;kC8RZ4LN%{W7lUq z8DFy#u^^S`*Xmn5J~vTjSt*`&cN-BFS_#*CoBgayXhtBH7Q_&J?!u;>DEVwNObjr(1~HxrIu z7(3B}@Q}c_3VesaBLcr);M)cM8^Up;*DY}RRFQD!X`Ek=L7z5(@u&NEqD$F141bq! z{Jz>LzB4DKWE;N(14*Kv4P*eu|2<9xq39p1&>L!Q@?bt?&nsFROjk-u$0;nLRZhzHEEHS) zZ|}^#_ndp~Jzw|SkA3g$-_HHx+Yypv874_BDUu|OMeZ9eNj}LANRqBVR*^MrS>ZzE zPG!YXYK>2pcr+nKe6k@x(@K@{()ccHygj~6h?k(7WJQKbENPn8xxp(CRAzpqqhSo% z*JtuRgvX^+sl|wEn#bE*>4`R(`Mr8I=T{#1rxCR9{a7vpEMbNy;Xf5MG+l72#S z)G zSc_S|mc23?V~jOpY?%4cyz+fy$)b|QO3@;H4+wESl0FeLxXeMJ9Qn=2>sstntP6@X z(9%#(;6qqx2fh{qT4r*2q!ZEmfMaP$6K3=HqHSRrG9`j3lP%<(F~}E6yYnOoTf&e; zW9-PZZgQJFO}TZh%G~OWb=ANrU4=|~j4vL)tL^5wk8c0ys%>Mk|7ECL>V7@yi}Z0SWyI*L_{U0BGmfn^!^+LZ7qxk4EXUztfVZN+G-AVsKM z3}IM}oQ-BqI(kYjXWWjqLZ@TvBauiubwc}cjEAlat5N0qLMR$ShYm24{hLXAI3PiD z|L>qV$IkTmLR+jak#TCEEbLF=&3@}y_yJbqNF%Ey`3Y`yb3N-|3n*t@p;bANh^5!n zTk;EX1R9Ea(a=Rb{5H+gH}@zs%or=8MjA>HeP1vy-NF`Fs7!StjNG)GLr-fwX;Z zj@-1AOBiF6z)XB^W+W0A_ug2XpRoMPCxqoQPm(MA)=m%t)|XMj^2~sBFCgm(81A?J zijj6d1w*QORoCG{+!oZ%FYK1C&U04?J6b~)zjB^CrZsF)gIPXIfCRU+)99>}fK>y) zOt!8DtHeI6LLc}rV7&=lFu_n{1|aLROp(bn&N>O@DR~;joAoN3!U(X=8adZ`IbeAw zX1ljW&I!qn(Y%lB^@Y4?)bktM!PwHEC>xAL*=iPLE7ki4vT-}2p6`mDv<9q)1wzsk zw3LSc6a(Y29O_o~(*=*ZJ}?Y)KfpieEOCY-lc}O7bYS1?WD?$y7TZ>Dd z>bJ>%9JdBgjel91PHPQ~QeU=56GUJIn5z>jmmRoosewjr50t;Q%_V}~yt((J=+}2NGSBHhDxvK|ad)px*DFZ<@W#8>(Wo5J)VoRaRa@f-4 z@0p6IkbRG!XSdSNmFgFzX;!*7{Q(aH%QGpL^PA zxG*S-R_n*3M@z6-ei4u)ZA&rJyBHnpLzXuryOF9(kiH&`X|>V8l$n}x+ycY+S=5)v zkoAa++Ytz18yrH*i<~cJ-N44RXSIPh`MgiwS^-xlQZ9EWb3@A-#>^0%2QD;SvX3@HIEw-&F0x{ig&kA(;0IWU z@F2E9gD;}CDZ9z*7vMrB8#wJ?oG=Y6qFfYF#wnu-KRHsL@KYlbP54`kez6IczvL5+ z-SHA9+zHo*C!I|&;S2Cv^@p19N#Ol`Pk4f;k$u1ZE|Yx{%k1Kl9bFGBn)P*%I0V=h zB?hR$=oYn|3yIsJu*E185Et8}wtW@drFDlc&it-FQdaOkdfOb2~RJ(oIsPH69>h|@b3q7Fd_8kF)PFU%z zk&d2xEB2z|aDwB}H^9!RAg|bfeRR7KXI2&l8u*+B=~(0pLg?5xR6@^Gv!26ox?;!- z%rW$|aXr&e{fHazG_myiCU64TL67FTeG(J_pqnyGvT#%A`IJG0YN!CQLGFf_dqyy^ z))LO$;2yHZ>>d-(@r-AXE;vGx(FZn0jr#Hg?u<|%-K;Gr)+gM~Af@wX}trD_S=j?v{%$&CvJRN{dM{&Oaov`{hofdIzBjsn|LYucBe# zD&~!7;N&wtI0Qb&q9gaI+)Xj}jVGH}e`20+{e8ftW|)UgVzR8CQWfWU2jdhU{-*7T zuI0Egvn@k7nr#;R-uxh=My+rI-G?l_O2unbgh_^YSYq>UK96T5gLpzPNIy9J?_mF< z2li?(pB^2&M$0jb-<(qTYy1v=34nCyKxFa~7!;XY!pdc=T*1mxR^HCaa#r5S%2ljf z!^*X+tYl?1$|b>xUm;QoS4Jj(in_g)gdF<}L0fwzLGKeZhoHj*Ehnglp!Ed3N>Cd? zzbEJ^g79NFQX3+ugP<=6dW4{{FzMKKg60tPQ-T%{L}zzx2|*2jB&l|m`}&!)ayD$- zv{c1tDSOI7r9@d#SgI7+??Ac2Uc7XPvY>2r6K+4?M_UN=oPK5#+oCGt`qePQQsu$B2kx! zx?I$iqOKG5J)&+A^@F0`A?k5&-bE`~ns)2oCqMAfhef0_;hEPLmHz9Rkp%=NQ_=%T z4n@LHv-p&B2r zFK?3Cr6yZufu`x7ifSIGS93J2^AKgi5Q@9e>%!OSM6|~fy;@bB+v6lkwwdB?bT$xS zhM910lgrD7+?bG}Rl6G)xxhqrH^L6~jXSuiaYXw5)l=ha(yD45O^zxrps18(iF>*l zyv}vTe&vb#H8~x1F=lJW7HEztH}gd;;70eoWMd=1CU{ ze6|U{*@WX`5PD50;WIw=A02!{CS@UyLndEcj!fTd(|7jtu$lsa-c}(M{4Zne_y@tz znABo1sj*eMd&owr6&Efl(KJaDKFFDylQ%a%U(#IF&GoZ#^5)E)C25X(-0K|GP41k$ z8}n`e$>VfZ1D*}I(FFki6wqAvQ0LibaeJrKz{Hk(Y--8)=aK H*O31J;I+rT diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/build-h2o.f b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/build-h2o.f deleted file mode 100644 index 56dce47381..0000000000 --- a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/build-h2o.f +++ /dev/null @@ -1,391 +0,0 @@ -C************************************************************************************* -C THIS CODE GENERATES THE POSITIONS OF WATER MOLECULES (RANDOMLY) IN A CUBIC * -C PERIODIC CELL. CONSTRAINTS ARE IMPOSED ON THE MINIMUM OXYGEN-OXYGEN * -C SEPARATIONS (SEE THE DESCRIPTION INSIDE THE CODE). * -C * -C AUTHOR: DR. RAYMOND ATTA-FYNN * -C AFFILIATION: EMSL, PACIFIC NORTHWEST NATIONAL LAB, BOX 999, RICHLAND WA 99352 * -C * -C SEPTEMBER 20, 2009 * -C * -C KINDLY CITE MY PAPER IF YOU USE THIS CODE TO GENERATE INITIAL STRUCTURES * -C FOR YOUR SIMULATION * -C * -C * -C DEFINITION OF VARIABLES * -C _______________________ * -C * -C * -C ATOM_SYMB : ATOMIC SYMBOLS * -C H_MASS : ATOMIC MASS OF HYDROGEN * -C O_MASS : ATOMIC MASS OF OXYGEN * -C H2O_MASS : MOLAR MASS OF WATER * -C AVOGADRO : AVOGADRO'S NUMBER * -C RHO : DENSITY OF WATER (IN GRAMS/CM^3) * -C BOX_L : BOX LENGTH (IN ANGSTROMS) * -C NWM : TOTAL NUMBER OF WATER MOLECULES * -C NAT : TOTAL NUMBER OF ATOMS=3*NWM * -C POS(3,NMAX) : ATOMIC POSITION (IN ANGSTROMS) * -C D_OH : O-H BOND DISTANCE (IN ANGSTROMS) * -C ANG_HOH : H-O-H BOND ANGLE (IN DEGREES) * -C ANG_EPS : H-O-H BOND ANGLE TOLERANCE(IN DEGREES) * -C RCUT_OO : MIMIMUM O-O SEPARATION (IN ANGSTROM) * -C RAN2 : RANDOM NUMBER GENERATOR FUNCTION (FROM NUMERICAL RECIPES) * -C ISEED : RANDOM NUMBER SEED * -C DIST(A,B,L) : FUNCTION WHICH COMPUTES THE DISTANCE BETWEEN POINTS AND B * -C IN BOX OF LENGTH L SUBJECT TO PERIODIC BOUNDARY CONDITIONS * -C ICOUNT : ATOM COUNTER * -C OUTPUT_FILE : NAME OF FILE IN WHICH OUTPUT IS WRITTEN * -C * -C************************************************************************************* - - - PROGRAM BUILD_WATER - IMPLICIT DOUBLE PRECISION (A-H,O-Z) - PARAMETER (N1=10000) -C N1 IS THE MAXIMUM NUMBER OF WATER MOLECULES - CHARACTER ATOM_SYMBOL(3*N1)*2, OUTPUT_FILE*30 - DIMENSION POS(3,3*N1), ATOM_MASS(3*N1) - DIMENSION TMP0(3), TMP1(3) - EXTERNAL RAN2, DISTANCE - DATA ISEED/-1/, PI/3.14159265358979D+0/ - DATA AVOGADRO/6.02214179D+23/ - - -C************************************************************************************* -C EDIT THIS SECTION ACCORDING TO YOUR NEEDS * -C************************************************************************************* - -C (A) FIXED INPUT PARAMETERS -C NOTE: TO SIMULATE DEUTERIUM SET H_MASS = 2.01410178D0 - - H_MASS = 1.008D0 - O_MASS = 15.9994D0 - H2O_MASS = O_MASS + 2.D0*H_MASS - -C (B) VARIABLE INPUT PARAMETERS: -C SET THE NUMBER OF WATER MOLECULES NWM, -C SET THE DENSITY OF WATER RHO IN G/CM**3 -C SET THE O--H BOND LENGTH D_OH IN ANGSTROM -C SET THE H-O-H ANGLE ANG_HOH IN DEGREES -C SET THE ANGLE TOLERANCE ANG_EPS IN DEGREES -C SET THE MINIMUM O--O BOND LENGTH RCUT_OO IN ANGSTROM -C SET THE NAME OF THE OUTPUT FILE - - NWM = 4 - RHO = 0.997D0 - D_OH = 1.0D0 - ANG_HOH = 109.47D0 - ANG_EPS = 1.D-5 - RCUT_OO = 2.7D0 - OUTPUT_FILE = 'h2o-12.xyz' - -C************************************************************************************* -C EDITABLE SECTION ENDS HERE * -C************************************************************************************* - - - - -C************************************************************************************* -C COMPUTING THE LENGTH OF THE BOX * -C************************************************************************************* - -C DETERMINE THE TOTAL MASS - TOTAL_MASS = DFLOAT(NWM)*H2O_MASS - -C COMPUTE THE BOX LENGTH IN ANGSTROM - BOX_L = 1.D8*((TOTAL_MASS/(AVOGADRO*RHO))**(1.D0/3.D0)) - - -C************************************************************************************* -C SUCCESSIVE GENERATION OF WATER MOLECULES * -C************************************************************************************* - -C IN THIS SECTION OF THE CODE, WATER MOLECULES WILL BE RANDOMLY GENERATED IN A -C CUBIC BOX WITH PREDIODIC BOUNDARY CONDITIONS AND FOLlOWING CONSTRAINTS: -C THE O-O DISTANCE IS AT LEAST RCUT_OO. - -C IMPORTANT NOTES: -C (a) ANY FAIRLY GOOD RANDOM NUMBER GENERATOR IS OKAY. THE RANDOM NUMBER USED -C HERE WAS TAKEN VERBATIM FROM NUMERICAL RECIPES (F77 VERSION) -C -C (b) IN THIS CODE NO CONSTRAINT WAS IMPOSED ON THE ORIENTATION OF THE WATER -C DIPOLE VECTORS; THEY ARE RANDOM. - - -C NAT IS THE TOTAL NUMBER OF ATOMS - NAT = 3*NWM - ICOUNT = 0 - - DO WHILE (ICOUNT.LT.NAT) - -C RANDOMLY GENERATE AN OXYGEN ATOMIC POSITION IN THE INTERVAL [-L/2, L/2]^3 - DO 11 I = 1, 3 - TMP0(I) = BOX_L*(RAN2(ISEED)-0.5D0) - 11 CONTINUE - - IF(ICOUNT.EQ.0)GOTO 16 - -C LOOP OVER ALL PREVIOUSLY GENERATED O-ATOMS UP TILL NOW - DO 14 I = 1, ICOUNT - -C MAKE SURE H ATOMS ARE NOT USED IN THE CONSTRAINT CHECK - IF(MOD(I+2,3).NE.0)GOTO 14 - -C TEMPORARILY STORE THE O POSITION IN TMP1 - DO 15 J = 1, 3 - TMP1(J) = POS(J,I) - 15 CONTINUE - -C CHECK IF O-O DISTANCE CONSTRAINT IS SATISFIED, IF NOT REJECT - DOO = DISTANCE(TMP0,TMP1,BOX_L) - IF(DOO.LT.RCUT_OO)GOTO 27 - - 14 CONTINUE - - 16 CONTINUE - -C ACCEPT THE GENERATED OXYGEN ATOM - ICOUNT = ICOUNT + 1 - DO 17 I = 1, 3 - POS(I,ICOUNT) = TMP0(I) - 17 CONTINUE - -C RECORD THE ATOMIC SYMBOL AND MASS - ATOM_SYMBOL(ICOUNT) = 'O' - ATOM_MASS(ICOUNT) = O_MASS - -C****************************FIRST H POSITION WILL BE GENERATED HERE****************** - -C THE PROCEDURE IS STRAIGTH-FOWARD: SIMPLY GENERATE A RANDOM VECTOR OF -C LENGHT D_OH. WITH O AS THE ORIGIN OF THE VECTOR, SIMPLY ADD H TO THE -C OTHER END - - 18 CONTINUE - -C RANDOM GENERATE A VECTOR ALONG WHICH THE OH BOND WILL BE FORMED. - V_MODULUS = 0.D0 - DO 19 I = 1, 3 - TMP0(I) = 2.D0*RAN2(ISEED)-1.D0 - V_MODULUS = V_MODULUS + TMP0(I)*TMP0(I) - 19 CONTINUE - V_MODULUS = DSQRT(V_MODULUS) - -C ENSURE THAT THE MODULUS OF THE VECTOR IS NOT CLOSE TO ZERO - IF(V_MODULUS.LT.1.D-5)GOTO 18 - -C MAKE THE LENGTH OF THE VECTOR 1 - DO 20 I = 1, 3 - TMP0(I) = TMP0(I)/V_MODULUS - 20 CONTINUE - -C GENERATE THE FIRST H ATOMIC POSITION USING TMP0 - ICOUNT = ICOUNT + 1 - DO 21 I = 1, 3 - POS(I,ICOUNT) = POS(I,ICOUNT-1)+D_OH*TMP0(I) - 21 CONTINUE - -C RECORD THE ATOMIC SYMBOL AND MASS - ATOM_SYMBOL(ICOUNT) = 'H' - ATOM_MASS(ICOUNT) = H_MASS - -C****************************GENERATION OF FIRST H POSITION DONE********************** - - - -C****************************SECOND H POSITION WILL BE GENERATED HERE***************** - -C THE PROCEDURE TO GENERATE THE SECOND-HYDROGEN IS SIMILAR TO THE FIRST -C HOWEVER, THE CONSTRAINT WATER BOND ANGLE CONSTRAINT MUST BE SATISFIED. - - -C RANDOM GENERATE A VECTOR ALONG WHICH THE OH BOND WILL BE FORMED. - 22 CONTINUE - V_MODULUS = 0.D0 - DO 23 I = 1, 3 - TMP0(I) = 2.D0*RAN2(ISEED)-1.D0 - V_MODULUS = V_MODULUS + TMP0(I)*TMP0(I) - 23 CONTINUE - V_MODULUS = DSQRT(V_MODULUS) - -C ENSURE THAT THE MODULUS OF THE VECTOR IS NOT CLOSE TO ZERO - IF (V_MODULUS.LT.1.D-5)GOTO 22 - -C MAKE THE LENGTH OF THE VECTOR 1 - DO 24 I = 1, 3 - TMP0(I) = TMP0(I)/V_MODULUS - 24 CONTINUE - -C TEMPORARILIY GENERATE THE SECOND H POSTION (STORED IN TMP0) -C ALSO STORE THE FIRST H POSITION (GENERATED IN THE PREVIOUS BLOCK) IN TMP1 - DO 25 I = 1, 3 - TMP0(I) = POS(I,ICOUNT-1)+D_OH*TMP0(I) - TMP1(I) = POS(I,ICOUNT) - 25 CONTINUE - -C COMPUTE THE H-O-H BOND ANGLE USING THE LAW OF COSINES - DHH = DISTANCE(TMP0,TMP1,BOX_L) - ANG_TMP = DACOS((D_OH**2 + D_OH**2 - DHH**2)/(2.D0*D_OH**2)) - ANG_TMP = 180.D0*ANG_TMP/PI - -C CHECK IF BOND ANGLE IS WITHIN TOLERANCE, IF NO REJECT - ANG_TMP = ANG_TMP-ANG_HOH - IF(DABS(ANG_TMP).GT.ANG_EPS)GOTO 22 - -C GENERATE THE SECOND H ATOMIC POSITION - ICOUNT = ICOUNT + 1 - DO 26 I = 1, 3 - POS(I,ICOUNT) = TMP0(I) - 26 CONTINUE - -C RECORD THE ATOMIC SYMBOL AND MASS - ATOM_SYMBOL(ICOUNT) = 'H' - ATOM_MASS(ICOUNT) = H_MASS - -C PRINT SUCCESSFUL GENERATION WATER MOLECULE ON THE SCREEN - WRITE(*,32)ICOUNT/3 - - 27 CONTINUE - - END DO - -C************************************************************************************* -C GENERATION OF WATER MOLECULES DONE * -C************************************************************************************* - - -C************************************************************************************* -C PRINTING OUTPUT * -C************************************************************************************* - - OPEN(28,FILE=OUTPUT_FILE,STATUS='UNKNOWN') - WRITE(28,'(I7)')NAT - WRITE(28,'(F12.4)')BOX_L - -C SHIFT ALL ATOMS TO [-L/2,L/2]^3 - - BOX_L_INV = 1.D0/BOX_L - - DO 29 I = 1, NAT - DO 30 J = 1, 3 - TMP = POS(J,I) - TMP = TMP - BOX_L*DNINT(TMP*BOX_L_INV ) - POS(J,I)=TMP - 30 CONTINUE - WRITE(28,33)ATOM_SYMBOL(I),(POS(J,I),J=1,3),ATOM_MASS(I) - 29 CONTINUE - CLOSE(28) - - -C************************************************************************************* -C OUTPUT PRINTING DONE * -C************************************************************************************* - - - - WRITE(*,34)OUTPUT_FILE - - 32 FORMAT('GENERATED WATER MOLECULE',2X,I7) - 33 FORMAT(A,4F12.6) - 34 FORMAT(//,'TASK COMPLETED',// - > 'OUTPUT XYZ FILE IS:',2X,A,//) - - - STOP - - END - - -C END OF PROAGRAM - - - -C************************************************************************************* -C DISTANCE FUNCTION * -C************************************************************************************* - - FUNCTION DISTANCE(A, B, BOX_L) - IMPLICIT DOUBLE PRECISION (A-H,O-Z) - DIMENSION A(3), B(3) - - BOX_L_INV = 1.D0/BOX_L - DISTANCE = 0.D0 - - DO 10 I = 1, 3 - TMP = A(I)-B(I) - TMP = TMP - BOX_L*DNINT(TMP*BOX_L_INV) - DISTANCE = DISTANCE + TMP**2 - 10 CONTINUE - - DISTANCE = DSQRT(DISTANCE) - - RETURN - - END - - -C************************************************************************************* -C DISTANCE FUNCTION ENDS HERE * -C************************************************************************************* - - - - -C************************************************************************************* -C FORTRAN 77 RANDOM NUMBER GENERATOR * -C REFERENCE: NUMERICAL RECIPES IN FORTRAN 77: THE ART OF SCIENTIFIC COMPUTING * -C SECOND EDITION (CAMBRIDGE UNIVERSITY PRESS, 1992) * -C************************************************************************************* - -C Long period (> 2 x 10^18) random number generator of L'Ecuyer -C with Bays-Durham shuffle and added safeguards. Returns a uniform -C random deviate between 0.0 and 1.0 (exclusive of the endpoint values). -C Call with IDUM a negative integer to initialize; thereafter, do not -C alter IDUM between successive deviates in a sequence. RNMX should -C approximate the largest floating value that is less than 1. - - FUNCTION RAN2(IDUM) - INTEGER IDUM,IM1,IM2,IMM1,IA1,IA2,IQ1,IQ2,IR1,IR2,NTAB,NDIV - DOUBLE PRECISION ran2,AM,EPS,RNMX - PARAMETER (IM1=2147483563,IM2=2147483399,AM=1.D0/IM1, - >IMM1=IM1-1,IA1=40014,IA2=40692,IQ1=53668,IQ2=52774,IR1=12211, - >IR2=3791,NTAB=32,NDIV=1+IMM1/NTAB,EPS=1.2D-7,RNMX=1.D0-EPS) - INTEGER IDUM2,J,K,IV(NTAB),IY - SAVE IV,IY,IDUM2 - DATA IDUM2/123456789/, IV/NTAB*0/, IY/0/ - - IF(IDUM.LT.0)THEN !Initialize. - - IDUM=MAX(-IDUM,1) !Be sure to prevent IDUM = 0. - IDUM2=IDUM - DO 11 J=NTAB+8,1,-1 !Load the shuffle table (after 8 warm-ups). - IDUM=IA1*(IDUM-K*IQ1)-K*IR1 - IF(IDUM.LT.0) IDUM=IDUM+IM1 - IF (J.LE.NTAB) IV(J)=IDUM - 11 CONTINUE - IY=IV(1) - - END IF - - K=IDUM/IQ1 !Start here when not initializing. - IDUM=IA1*(IDUM-K*IQ1)-K*IR1 !Compute IDUM=mod(IA1*IDUM,IM1) without over - - IF(IDUM.LT.0) IDUM=IDUM+IM1 !flows by Schrage's method. - K=IDUM2/IQ2 - IDUM2=IA2*(IDUM2-K*IQ2)-K*IR2 !Compute IDUM2=mod(IA2*IDUM2,IM2) likewise. - - IF(IDUM2.LT.0)IDUM2=IDUM2+IM2 - J=1+IY/NDIV !Will be in the range 1:NTAB. - IY=IV(J)-IDUM2 !Here IDUM is shuffled, IDUM and IDUM2 are com- - IV(J)=IDUM !bined to generate output. - - IF(IY.LT.1)IY=IY+IMM1 - RAN2=MIN(AM*DFLOAT(IY),RNMX) !Because users don't expect endpoint values. - RETURN - END - - -C************************************************************************************* -C RANDOM NUMBER GENERATOR ROUTINE ENDS HERE * -C************************************************************************************* diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/data.py b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/data.py deleted file mode 100644 index d895d24bfd..0000000000 --- a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/data.py +++ /dev/null @@ -1,42 +0,0 @@ -import os -import sys - - -def read_lammps(file): - - with open(file) as f: - lines = f.readlines() - - a1 = 17 #first atom - a2 = 8657 #last atom - - new_lines = [] - - for i in range(0,a1): - new_lines.append(lines[i]) - - # first extract the number of atoms in the structure - for i in range(a1,a2): - line = lines[i].split() - new_line = [] - new_line.append(line[0]) - new_line.append(line[1]) - new_line.append('0.0') #initial charge - new_line.append(line[2]) - new_line.append(line[3]) - new_line.append(line[4]) - new_line.append('\n') - new_lines.append(" ".join(new_line)) - - return new_lines - -def write_lammps(file_lines,file): - - with open(file,'w') as f: - f.writelines(file_lines) - - -file = 'water.data' -file2 = 'water_charge.data' -new_file_lines = read_lammps(file) -write_lammps(new_file_lines,file2) diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/h2o-12.xyz b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/h2o-12.xyz deleted file mode 100644 index 7f48b57008..0000000000 --- a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/h2o-12.xyz +++ /dev/null @@ -1,28 +0,0 @@ -Generated by RuNNerUC, original comment lines: 4.9327 - -12 atoms -2 atom types - --10.0 3.0 xlo xhi --10.0 3.0 ylo yhi --10.0 3.0 zlo zhi - -Masses - -1 1.0079 -2 15.9994 - -Atoms - - 1 2 0.0 0.734968 -2.075503 2.093259 - 2 1 0.0 -0.150954 -1.621777 2.189569 - 3 1 0.0 1.110712 -2.268840 -1.933123 - 4 2 0.0 -1.961861 1.605897 -0.329587 - 5 1 0.0 -1.259205 2.302559 -0.474285 - 6 1 0.0 -1.545266 0.790954 0.073297 - 7 2 0.0 -1.676959 -0.790916 1.785121 - 8 1 0.0 -2.374457 -0.580287 -2.462661 - 9 1 0.0 -1.755449 -0.150063 1.021480 - 10 2 0.0 0.333928 -0.201711 -0.547698 - 11 1 0.0 0.900045 0.522343 -0.153673 - 12 1 0.0 -0.615876 0.107266 -0.596754 diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/h2o-192.xyz b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/h2o-192.xyz deleted file mode 100644 index 7aa8abb0a3..0000000000 --- a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/h2o-192.xyz +++ /dev/null @@ -1,209 +0,0 @@ -LAMMPS data file via BUILD_WATER.f - -192 atoms -2 atom types - - 0.0 12.4297 xlo xhi - 0.0 12.4297 ylo yhi - 0.0 12.4297 zlo zhi - 0.0 0.0 0.0 xy xz yz - -Masses - -1 1.00794 -2 15.9994 - -Atoms # atomic - -1 2 0.0 -3.794741 0.390646 -1.635401 -2 1 0.0 -3.435650 -0.375382 -2.168557 -3 1 0.0 -3.106169 1.114124 -1.585941 -4 2 0.0 -3.003668 -2.364819 -2.289898 -5 1 0.0 -2.317830 -1.875963 -1.750782 -6 1 0.0 -2.798712 -2.260888 -3.263135 -7 2 0.0 6.075351 4.008544 -5.790815 -8 1 0.0 -6.205197 4.510114 5.786675 -9 1 0.0 5.441794 3.252575 -5.955487 -10 2 0.0 6.103240 5.776012 -0.058948 -11 1 0.0 6.010132 -5.661856 -0.146578 -12 1 0.0 5.908676 5.504966 0.883749 -13 2 0.0 2.166976 5.503467 -4.667882 -14 1 0.0 2.674922 5.192959 -3.864405 -15 1 0.0 2.757475 6.079035 -5.233595 -16 2 0.0 4.774988 2.450228 1.842222 -17 1 0.0 4.192783 1.824449 1.323148 -18 1 0.0 4.204228 3.039896 2.413645 -19 2 0.0 1.355506 2.942982 -5.560638 -20 1 0.0 1.905078 2.614123 -4.792639 -21 1 0.0 1.725944 2.579433 6.014266 -22 2 0.0 0.947405 2.355128 1.994238 -23 1 0.0 1.157218 2.357572 2.971976 -24 1 0.0 1.133603 1.448487 1.615645 -25 2 0.0 -2.330565 -6.110189 1.527339 -26 1 0.0 -2.185133 -5.132725 1.680357 -27 1 0.0 -2.030866 5.807826 2.332571 -28 2 0.0 -2.523592 5.371919 5.555045 -29 1 0.0 -2.509043 6.020283 -6.113423 -30 1 0.0 -1.927007 4.597439 5.765441 -31 2 0.0 -4.130892 -4.908745 6.182171 -32 1 0.0 -4.253978 -3.927601 6.033153 -33 1 0.0 -3.359741 -5.234776 5.635334 -34 2 0.0 -5.538933 0.898599 3.965866 -35 1 0.0 -5.751574 1.510724 4.727500 -36 1 0.0 -4.797510 0.282054 4.230751 -37 2 0.0 -0.605425 -2.039399 5.095888 -38 1 0.0 -1.522326 -1.833004 4.754285 -39 1 0.0 -0.652720 -2.247456 6.072861 -40 2 0.0 -4.097046 5.349018 -3.292585 -41 1 0.0 -3.275603 5.847787 -3.569098 -42 1 0.0 -4.705970 5.962428 -2.789655 -43 2 0.0 -2.718307 2.719344 1.879195 -44 1 0.0 -2.212353 2.035477 2.404872 -45 1 0.0 -2.916150 3.507923 2.461434 -46 2 0.0 4.386850 -1.565990 4.918704 -47 1 0.0 5.094620 -0.869935 4.798000 -48 1 0.0 4.265515 -2.069785 4.063445 -49 2 0.0 3.140236 4.034519 3.809246 -50 1 0.0 3.936535 4.108791 4.409572 -51 1 0.0 2.427550 3.501521 4.265306 -52 2 0.0 4.672875 -4.982255 5.280302 -53 1 0.0 4.377622 -5.402692 6.138240 -54 1 0.0 4.989329 -5.693214 4.652294 -55 2 0.0 4.076013 -0.882966 2.172731 -56 1 0.0 3.411493 -0.487891 1.538437 -57 1 0.0 4.316558 -0.205711 2.868046 -58 2 0.0 3.234774 -3.387222 3.055379 -59 1 0.0 4.208207 -3.450363 3.275473 -60 1 0.0 2.889465 -2.488598 3.326002 -61 2 0.0 3.745781 3.073278 -3.335529 -62 1 0.0 3.899540 3.844611 -2.717950 -63 1 0.0 4.413996 3.103137 -4.078898 -64 2 0.0 -3.958390 -2.142739 -4.974206 -65 1 0.0 -3.840187 -3.129982 -5.080877 -66 1 0.0 -3.307129 -1.800314 -4.297002 -67 2 0.0 1.959230 -5.461768 5.475189 -68 1 0.0 1.292636 -5.027329 6.080925 -69 1 0.0 2.657618 -4.794931 5.215220 -70 2 0.0 -0.766238 -2.971061 -4.638981 -71 1 0.0 -0.452370 -3.598413 -3.926298 -72 1 0.0 -0.522286 -3.337656 -5.536809 -73 2 0.0 -4.950519 -2.242673 2.675689 -74 1 0.0 -4.784709 -2.755588 3.517963 -75 1 0.0 -4.504323 -2.705954 1.910000 -76 2 0.0 -1.349511 1.303624 -3.915337 -77 1 0.0 -0.684837 2.049089 -3.965246 -78 1 0.0 -1.618620 1.034535 -4.840092 -79 2 0.0 3.337952 -4.432246 0.029455 -80 1 0.0 3.392416 -4.268390 -0.955525 -81 1 0.0 2.586353 -5.063349 0.221305 -82 2 0.0 4.417234 0.979067 -1.092440 -83 1 0.0 3.589919 0.983174 -1.654165 -84 1 0.0 5.203482 0.732138 -1.658867 -85 2 0.0 5.330055 5.726609 2.620961 -86 1 0.0 5.711488 -5.934855 2.106780 -87 1 0.0 5.966813 5.461081 3.344864 -88 2 0.0 2.116223 -1.396683 -2.642355 -89 1 0.0 1.911292 -1.947660 -3.451323 -90 1 0.0 2.381669 -0.475014 -2.925312 -91 2 0.0 0.781184 5.113170 -2.305199 -92 1 0.0 1.486104 4.540284 -1.887001 -93 1 0.0 0.372984 4.628145 -3.078583 -94 2 0.0 3.610219 1.396693 6.201197 -95 1 0.0 2.844802 2.028833 -6.107898 -96 1 0.0 4.343201 1.853134 5.696817 -97 2 0.0 -0.843496 0.512104 0.656560 -98 1 0.0 -1.818219 0.724857 0.724771 -99 1 0.0 -0.343261 1.329160 0.369882 -100 2 0.0 -4.847814 4.160569 3.291604 -101 1 0.0 -4.498057 4.818115 2.624293 -102 1 0.0 -5.247568 3.379484 2.811914 -103 2 0.0 -1.719754 2.566734 5.522049 -104 1 0.0 -0.997134 3.237171 5.353720 -105 1 0.0 -2.316609 2.511908 4.721575 -106 2 0.0 -0.807995 -2.112292 -0.139391 -107 1 0.0 -0.466546 -2.070182 -1.078348 -108 1 0.0 -1.448248 -2.875406 -0.051458 -109 2 0.0 4.247172 -3.115969 -4.780345 -110 1 0.0 3.811744 -3.606340 -4.025402 -111 1 0.0 4.928383 -2.480777 -4.416365 -112 2 0.0 -5.951867 -3.597451 -1.619578 -113 1 0.0 5.709823 -3.058412 -1.965494 -114 1 0.0 -5.347925 -3.009816 -1.081118 -115 2 0.0 0.595002 -0.452489 2.782336 -116 1 0.0 0.237804 -0.927971 1.978392 -117 1 0.0 -0.034587 0.279048 3.044007 -118 2 0.0 -1.834110 -4.059495 3.302656 -119 1 0.0 -1.249596 -4.250641 2.514109 -120 1 0.0 -1.268322 -3.768892 4.074300 -121 2 0.0 -4.170694 0.754044 -4.328619 -122 1 0.0 -4.087407 1.413094 -3.581145 -123 1 0.0 -4.510826 -0.115317 -3.970121 -124 2 0.0 0.182583 -5.039086 1.169889 -125 1 0.0 0.949035 -5.029403 1.812119 -126 1 0.0 -0.442665 -5.782209 1.408286 -127 2 0.0 3.602528 -6.041928 -2.379357 -128 1 0.0 4.253297 -5.322776 -2.135798 -129 1 0.0 3.582286 5.697578 -1.655978 -130 2 0.0 1.717707 -2.865091 -5.785563 -131 1 0.0 1.714042 -1.950501 -6.189931 -132 1 0.0 1.774623 -2.789167 -4.790075 -133 2 0.0 -1.476218 4.680000 -0.478616 -134 1 0.0 -0.580178 4.255098 -0.607344 -135 1 0.0 -1.593036 5.419083 -1.142024 -136 2 0.0 1.381740 -4.484802 -2.040668 -137 1 0.0 2.142694 -4.280698 -2.656535 -138 1 0.0 1.718949 -5.002554 -1.254397 -139 2 0.0 2.704826 3.791104 -0.562929 -140 1 0.0 3.703487 3.800791 -0.512099 -141 1 0.0 2.349815 3.042645 -0.002771 -142 2 0.0 6.014918 -0.964491 -3.000558 -143 1 0.0 5.731802 -0.835911 -2.050131 -144 1 0.0 -5.742691 -0.265705 -3.245600 -145 2 0.0 -5.931363 2.777131 -1.265738 -146 1 0.0 5.788177 2.697196 -0.566210 -147 1 0.0 -5.049959 2.506825 -0.878359 -148 2 0.0 -2.420814 -5.158278 -1.970258 -149 1 0.0 -3.403038 -5.097548 -2.147872 -150 1 0.0 -2.034610 -5.920352 -2.489960 -151 2 0.0 0.442047 4.415938 3.876759 -152 1 0.0 1.191080 5.066594 3.751879 -153 1 0.0 -0.208196 4.780184 4.543475 -154 2 0.0 -2.973769 0.074092 3.090626 -155 1 0.0 -3.385548 0.683059 3.768563 -156 1 0.0 -3.201234 -0.874078 3.312513 -157 2 0.0 -4.356744 -5.170292 3.328145 -158 1 0.0 -3.653070 -5.821489 3.043917 -159 1 0.0 -4.128699 -4.806153 4.231139 -160 2 0.0 -4.826398 -0.041014 0.911393 -161 1 0.0 -5.671956 -0.145830 1.434886 -162 1 0.0 -4.774145 0.888017 0.545099 -163 2 0.0 -1.600772 -5.623119 -4.757105 -164 1 0.0 -1.239681 5.932261 -4.432688 -165 1 0.0 -2.395821 -5.366337 -4.207595 -166 2 0.0 -3.680185 -3.740419 0.790486 -167 1 0.0 -3.324122 -2.822855 0.613580 -168 1 0.0 -3.547388 -3.969282 1.754844 -169 2 0.0 1.791691 -1.987132 0.713697 -170 1 0.0 2.063709 -1.884042 1.670451 -171 1 0.0 2.400633 -1.445851 0.133865 -172 2 0.0 1.826719 1.296503 -2.288460 -173 1 0.0 2.482389 1.724229 -2.910672 -174 1 0.0 2.319926 0.789569 -1.581521 -175 2 0.0 0.409718 -0.457683 -5.286585 -176 1 0.0 0.933393 -0.717580 -4.475278 -177 1 0.0 0.020041 -1.276466 -5.708186 -178 2 0.0 5.768274 -5.849868 -4.764343 -179 1 0.0 5.136403 -5.866530 -5.539237 -180 1 0.0 -5.797067 6.152615 -5.029809 -181 2 0.0 2.605976 5.984687 1.769248 -182 1 0.0 3.415533 5.668058 2.263581 -183 1 0.0 1.856519 5.337264 1.907659 -184 2 0.0 -1.704588 4.094343 -3.239199 -185 1 0.0 -2.409004 3.991931 -2.536839 -186 1 0.0 -2.138654 4.194467 -4.134499 -187 2 0.0 5.790130 -4.019339 1.399085 -188 1 0.0 -6.107542 -3.182761 1.268215 -189 1 0.0 -6.018584 -4.791802 1.532225 -190 2 0.0 -6.211620 -0.391770 -5.898654 -191 1 0.0 5.502519 -0.922295 -5.444150 -192 1 0.0 -6.171755 -0.645281 5.564496 \ No newline at end of file diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/h2o-36.xyz b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/h2o-36.xyz deleted file mode 100644 index 5617cf9a47..0000000000 --- a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/h2o-36.xyz +++ /dev/null @@ -1,53 +0,0 @@ -LAMMPS data file via BUILD_WATER.f - -36 atoms -2 atom types - - 0.0 7.1142 xlo xhi - 0.0 7.1142 ylo yhi - 0.0 7.1142 zlo zhi - 0.0 0.0 0.0 xy xz yz - -Masses - -1 1.00794 -2 15.9994 - -Atoms - - 1 2 0.0 1.631528 2.726062 -2.372347 - 2 1 0.0 1.652572 2.938291 -3.349341 - 3 1 0.0 1.102809 3.425001 -1.890745 - 4 2 0.0 -1.884480 -0.499442 2.936880 - 5 1 0.0 -1.266204 -1.109911 2.441841 - 6 1 0.0 -2.592647 -1.039484 3.391691 - 7 2 0.0 1.752420 -2.831129 2.449287 - 8 1 0.0 2.542977 -3.288541 2.856465 - 9 1 0.0 1.369704 -2.180247 3.104939 - 10 2 0.0 0.206303 1.914000 1.906374 - 11 1 0.0 0.177735 2.909365 1.998210 - 12 1 0.0 0.282499 1.670532 0.939463 - 13 2 0.0 -2.187151 3.488816 -3.087347 - 14 1 0.0 -2.557069 2.899497 -2.369112 - 15 1 0.0 -1.529721 2.972666 3.477880 - 16 2 0.0 2.605224 0.354860 2.236784 - 17 1 0.0 1.933516 0.136041 2.944546 - 18 1 0.0 3.455816 -0.137709 2.420818 - 19 2 0.0 1.562610 -0.009397 -2.041261 - 20 1 0.0 2.479633 0.382021 -1.964704 - 21 1 0.0 0.981408 0.605054 -2.574792 - 22 2 0.0 -2.392964 -0.018842 -1.180095 - 23 1 0.0 -3.055276 0.705573 -0.988877 - 24 1 0.0 -1.467537 0.358749 -1.148323 - 25 2 0.0 0.414068 -1.044234 0.226546 - 26 1 0.0 0.018096 -0.245776 0.680055 - 27 1 0.0 1.075862 -1.479977 0.836593 - 28 2 0.0 -3.039053 3.474515 -0.474940 - 29 1 0.0 -2.413375 -3.085503 -1.023943 - 30 1 0.0 -2.529281 2.738021 -0.030295 - 31 2 0.0 -0.187322 3.397555 -0.450980 - 32 1 0.0 0.777592 3.234952 -0.244821 - 33 1 0.0 -0.582288 -3.122347 0.249596 - 34 2 0.0 0.034185 -2.149870 -2.664708 - 35 1 0.0 0.004750 -1.165614 -2.490428 - 36 1 0.0 -0.891333 -2.525168 -2.614019 diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/h2o-768.xyz b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/h2o-768.xyz deleted file mode 100644 index dbc80fc733..0000000000 --- a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/h2o-768.xyz +++ /dev/null @@ -1,785 +0,0 @@ -LAMMPS data file via BUILD_WATER.f - -768 atoms -2 atom types - - 0.0 19.7309 xlo xhi - 0.0 19.7309 ylo yhi - 0.0 19.7309 zlo zhi - 0.0 0.0 0.0 xy xz yz - -Masses - -1 1.00794 -2 15.9994 - -Atoms # atomic - - 1 2 0.0 8.146092 8.175816 9.503143 - 2 1 0.0 8.695513 7.381915 9.763635 - 3 1 0.0 7.445590 7.895530 8.846838 - 4 2 0.0 -0.648941 -2.340617 -6.986901 - 5 1 0.0 -1.261110 -3.117675 -7.133292 - 6 1 0.0 0.047713 -2.587406 -6.313277 - 7 2 0.0 1.457827 9.545324 1.240768 - 8 1 0.0 1.750316 9.523045 2.196777 - 9 1 0.0 1.719245 8.690652 0.792219 -10 2 0.0 3.050964 6.967016 9.109649 -11 1 0.0 3.119442 7.771068 9.700252 -12 1 0.0 3.453080 6.177573 9.573420 -13 2 0.0 5.411645 8.246592 1.238461 -14 1 0.0 5.042420 8.839551 0.522869 -15 1 0.0 4.748851 7.528694 1.451360 -16 2 0.0 -0.312447 4.555391 -4.768318 -17 1 0.0 0.555938 4.273801 -4.360133 -18 1 0.0 -0.136922 5.192778 -5.518603 -19 2 0.0 -2.746843 1.568327 -4.415606 -20 1 0.0 -1.894341 2.090891 -4.428560 -21 1 0.0 -2.702711 0.841498 -5.101005 -22 2 0.0 7.830666 -8.864947 -0.826576 -23 1 0.0 7.829396 -9.598479 -0.146923 -24 1 0.0 8.691264 -8.358901 -0.769222 -25 2 0.0 5.859306 -0.348997 3.613676 -26 1 0.0 5.903731 -1.320701 3.381689 -27 1 0.0 6.244709 0.190386 2.864989 -28 2 0.0 0.216545 3.043623 7.834498 -29 1 0.0 1.062774 2.566764 7.596799 -30 1 0.0 -0.316154 3.210819 7.004873 -31 2 0.0 7.317199 2.132506 -7.458793 -32 1 0.0 8.268678 2.438977 -7.486438 -33 1 0.0 6.908322 2.393222 -6.584238 -34 2 0.0 -4.489069 9.737456 -5.378497 -35 1 0.0 -3.915846 8.975169 -5.679051 -36 1 0.0 -3.915952 -9.292732 -4.953524 -37 2 0.0 -1.601990 -9.056354 5.986024 -38 1 0.0 -1.063218 -8.271736 5.679266 -39 1 0.0 -1.114855 -9.528398 6.720784 -40 2 0.0 -5.639013 2.992153 3.547275 -41 1 0.0 -5.043844 2.958397 2.744383 -42 1 0.0 -6.022792 2.084292 3.716097 -43 2 0.0 -0.552248 -4.307806 0.651525 -44 1 0.0 -0.568731 -5.269545 0.378054 -45 1 0.0 -1.322177 -4.121591 1.261880 -46 2 0.0 -4.070723 -1.892089 8.339834 -47 1 0.0 -4.406641 -2.708358 8.809796 -48 1 0.0 -3.617193 -1.291351 8.998183 -49 2 0.0 3.665194 -7.341317 -6.939547 -50 1 0.0 4.309453 -8.050832 -6.654031 -51 1 0.0 3.734576 -7.206284 -7.927956 -52 2 0.0 2.374664 -6.849559 -2.935218 -53 1 0.0 3.180464 -7.423653 -3.080486 -54 1 0.0 1.766832 -6.922032 -3.725969 -55 2 0.0 -4.552459 -6.461823 -6.117266 -56 1 0.0 -3.664306 -6.284179 -6.541091 -57 1 0.0 -4.455275 -7.179941 -5.428164 -58 2 0.0 -2.121390 -1.693805 2.414748 -59 1 0.0 -2.037666 -2.684947 2.311654 -60 1 0.0 -1.412169 -1.241366 1.874097 -61 2 0.0 1.988704 -9.356247 8.570822 -62 1 0.0 1.230994 -8.762854 8.842412 -63 1 0.0 1.658850 9.435420 8.475315 -64 2 0.0 -3.409299 6.436516 -4.652317 -65 1 0.0 -3.012075 5.959257 -3.868457 -66 1 0.0 -3.026182 7.358389 -4.710395 -67 2 0.0 -6.399535 5.640999 -7.697066 -68 1 0.0 -5.903897 4.799105 -7.910508 -69 1 0.0 -6.853846 5.978466 -8.521516 -70 2 0.0 -7.254331 -3.300686 -3.255012 -71 1 0.0 -7.802127 -2.465167 -3.297771 -72 1 0.0 -6.508803 -3.177302 -2.600059 -73 2 0.0 0.674346 -2.989249 5.966171 -74 1 0.0 1.260206 -2.248103 6.293997 -75 1 0.0 0.091964 -2.651540 5.226722 -76 2 0.0 -9.629974 4.871715 6.989957 -77 1 0.0 -9.595904 5.032189 7.976408 -78 1 0.0 -8.777844 4.441000 6.692702 -79 2 0.0 8.815069 4.809842 -7.012005 -80 1 0.0 9.489868 5.023925 -7.718273 -81 1 0.0 8.689892 5.604986 -6.418645 -82 2 0.0 -8.236796 2.863286 9.359241 -83 1 0.0 -8.261452 2.078400 -9.752465 -84 1 0.0 -7.780286 3.629863 9.810858 -85 2 0.0 -2.442904 -7.880466 -2.565553 -86 1 0.0 -1.699702 -7.233648 -2.736657 -87 1 0.0 -2.269993 -8.727442 -3.068279 -88 2 0.0 0.784306 1.886938 -1.544831 -89 1 0.0 0.370614 1.166947 -0.987631 -90 1 0.0 1.524116 1.499243 -2.094717 -91 2 0.0 -5.122708 -9.596547 9.805119 -92 1 0.0 -4.654734 9.400495 9.312659 -93 1 0.0 -4.466814 -9.113090 -9.346020 -94 2 0.0 3.646996 5.375810 -8.345535 -95 1 0.0 3.740407 6.115227 -7.678799 -96 1 0.0 2.736378 4.969945 -8.267765 -97 2 0.0 -4.525966 -4.803608 -1.527062 -98 1 0.0 -3.564429 -4.755876 -1.256565 -99 1 0.0 -4.995770 -5.487300 -0.968627 -100 2 0.0 -7.888477 0.962955 -6.906463 -101 1 0.0 -7.669991 1.057944 -7.877669 -102 1 0.0 -8.651010 0.325305 -6.797175 -103 2 0.0 -2.791735 4.221761 5.851349 -104 1 0.0 -2.395400 3.700634 6.607223 -105 1 0.0 -2.064496 4.699226 5.358246 -106 2 0.0 6.380223 7.145988 -2.043507 -107 1 0.0 6.604816 7.877112 -2.687724 -108 1 0.0 6.396842 7.506680 -1.110970 -109 2 0.0 6.324263 5.470732 6.300853 -110 1 0.0 6.164663 6.117189 7.046924 -111 1 0.0 5.835940 5.777449 5.483868 -112 2 0.0 -7.303614 1.201642 -2.417690 -113 1 0.0 -6.510124 0.623206 -2.606863 -114 1 0.0 -7.036984 2.163521 -2.478502 -115 2 0.0 -7.418771 9.022069 5.400086 -116 1 0.0 -7.403966 8.757654 6.364381 -117 1 0.0 -6.782475 8.446205 4.886756 -118 2 0.0 -1.124527 5.892657 3.708795 -119 1 0.0 -0.759406 5.034448 4.069578 -120 1 0.0 -1.088008 6.595305 4.419395 -121 2 0.0 7.862676 2.667454 8.141660 -122 1 0.0 7.870703 3.485347 8.716975 -123 1 0.0 7.562431 2.911500 7.219546 -124 2 0.0 -3.432235 4.549089 -9.835016 -125 1 0.0 -4.155623 5.024928 9.395551 -126 1 0.0 -2.803984 4.120810 9.246318 -127 2 0.0 9.308164 -1.464703 -7.164929 -128 1 0.0 9.474730 -1.990145 -6.330564 -129 1 0.0 8.669044 -1.963108 -7.750692 -130 2 0.0 -5.772827 -0.029641 1.579903 -131 1 0.0 -4.848102 0.019179 1.202410 -132 1 0.0 -6.429013 -0.166263 0.837775 -133 2 0.0 2.786796 -3.213622 2.212127 -134 1 0.0 2.304196 -3.992386 2.612907 -135 1 0.0 2.335610 -2.364571 2.486978 -136 2 0.0 5.143558 9.806757 -3.222747 -137 1 0.0 5.881948 -9.404640 -2.792696 -138 1 0.0 4.790817 9.130821 -2.575688 -139 2 0.0 -7.871195 3.421956 0.726159 -140 1 0.0 -8.367353 4.277970 0.871309 -141 1 0.0 -7.472189 3.419329 -0.190785 -142 2 0.0 -8.083693 -3.677550 4.327839 -143 1 0.0 -7.628094 -3.315249 3.514716 -144 1 0.0 -9.058546 -3.795703 4.138893 -145 2 0.0 8.708323 7.472737 2.766567 -146 1 0.0 8.190471 8.123070 3.322351 -147 1 0.0 9.597398 7.304380 3.192244 -148 2 0.0 2.144425 -8.829829 -1.081773 -149 1 0.0 1.901563 -8.884327 -2.050302 -150 1 0.0 1.538740 -9.423827 -0.552328 -151 2 0.0 0.628307 -5.429599 9.688035 -152 1 0.0 1.422720 -6.036432 9.713742 -153 1 0.0 0.776660 -4.715086 9.004322 -154 2 0.0 -5.930370 8.612388 -2.524866 -155 1 0.0 -6.547238 8.853755 -3.274009 -156 1 0.0 -5.707887 9.433149 -1.998697 -157 2 0.0 -9.270072 1.916333 2.981610 -158 1 0.0 -9.537950 1.348799 2.203056 -159 1 0.0 9.727661 2.563692 3.190076 -160 2 0.0 1.707058 0.129196 7.489601 -161 1 0.0 2.415723 0.775503 7.772587 -162 1 0.0 2.104489 -0.554131 6.877136 -163 2 0.0 9.247027 -0.305438 -4.153472 -164 1 0.0 9.255133 -1.302845 -4.224973 -165 1 0.0 9.363782 -0.038893 -3.196747 -166 2 0.0 -8.621631 -9.299146 2.494840 -167 1 0.0 -8.487351 -9.292756 3.485763 -168 1 0.0 -9.572306 -9.069956 2.285821 -169 2 0.0 5.102113 -7.126110 -2.308541 -170 1 0.0 4.886138 -8.058325 -2.598937 -171 1 0.0 6.046700 -7.089003 -1.982384 -172 2 0.0 5.133104 -7.455012 9.613800 -173 1 0.0 4.963233 -7.664664 8.650894 -174 1 0.0 5.847991 -6.759138 9.682324 -175 2 0.0 -7.357778 -5.085727 0.653667 -176 1 0.0 -7.893148 -5.606131 1.318919 -177 1 0.0 -6.401376 -5.374653 0.696294 -178 2 0.0 -1.698588 7.899402 8.616415 -179 1 0.0 -2.695834 7.931060 8.549340 -180 1 0.0 -1.436120 7.480145 9.485515 -181 2 0.0 4.116086 -4.920753 8.459567 -182 1 0.0 4.811257 -5.167047 7.784232 -183 1 0.0 3.991872 -3.928505 8.463386 -184 2 0.0 -4.431477 8.026773 2.024374 -185 1 0.0 -3.589613 7.584588 2.333790 -186 1 0.0 -5.003937 8.243923 2.815029 -187 2 0.0 -4.413204 5.329754 0.238133 -188 1 0.0 -4.809559 5.499234 1.140451 -189 1 0.0 -5.123696 4.993958 -0.380285 -190 2 0.0 -5.358914 2.470083 -8.403967 -191 1 0.0 -4.605309 2.199592 -7.804874 -192 1 0.0 -5.021452 2.569208 -9.340073 -193 2 0.0 6.618430 7.538342 -7.715023 -194 1 0.0 6.701058 6.964786 -8.530012 -195 1 0.0 5.907798 8.226326 -7.862267 -196 2 0.0 3.936896 4.145693 2.651834 -197 1 0.0 4.274548 3.479083 3.316380 -198 1 0.0 3.290906 4.764322 3.099043 -199 2 0.0 9.394972 -0.642165 7.293398 -200 1 0.0 -9.582162 -0.228934 7.804420 -201 1 0.0 9.020355 -1.409351 7.814059 -202 2 0.0 -8.595830 -6.770640 -9.352237 -203 1 0.0 -8.685624 -5.875901 -8.914768 -204 1 0.0 -9.176349 -7.432984 -8.878637 -205 2 0.0 0.876002 1.243773 -4.421983 -206 1 0.0 0.502946 0.975305 -5.310102 -207 1 0.0 1.671281 1.834274 -4.559241 -208 2 0.0 -7.448560 -4.533663 8.886024 -209 1 0.0 -8.209191 -4.690866 9.515888 -210 1 0.0 -6.726844 -4.024900 9.355371 -211 2 0.0 -8.116472 4.101557 4.482834 -212 1 0.0 -8.326429 3.887364 3.528875 -213 1 0.0 -7.621934 4.969513 4.528509 -214 2 0.0 9.087291 -7.502163 5.326608 -215 1 0.0 9.661746 -7.476452 6.144741 -216 1 0.0 8.819388 -6.571329 5.078058 -217 2 0.0 5.868089 -4.246555 -7.090597 -218 1 0.0 5.297481 -4.329382 -6.273563 -219 1 0.0 5.425287 -3.634421 -7.745745 -220 2 0.0 9.421949 -4.498548 7.297052 -221 1 0.0 8.838440 -5.178714 7.740776 -222 1 0.0 8.864048 -3.914573 6.707375 -223 2 0.0 6.698764 9.066894 7.181988 -224 1 0.0 5.820211 8.871518 6.746129 -225 1 0.0 7.180313 9.771181 6.660365 -226 2 0.0 -3.712577 -5.929718 3.881319 -227 1 0.0 -3.700617 -5.317478 3.090737 -228 1 0.0 -4.337025 -6.690469 3.704339 -229 2 0.0 7.273276 9.694908 3.594331 -230 1 0.0 6.677032 -9.239315 3.693679 -231 1 0.0 6.957844 9.136062 2.827394 -232 2 0.0 -7.759655 -7.439841 5.636521 -233 1 0.0 -8.279714 -8.193580 5.234755 -234 1 0.0 -7.264863 -6.954711 4.915530 -235 2 0.0 -4.015040 6.527266 4.848873 -236 1 0.0 -3.082725 6.172318 4.779590 -237 1 0.0 -4.549707 5.942806 5.459232 -238 2 0.0 -6.227861 3.572288 -5.186352 -239 1 0.0 -6.817031 3.475884 -4.384115 -240 1 0.0 -6.193620 2.703891 -5.681039 -241 2 0.0 -4.259415 -4.800757 9.795822 -242 1 0.0 -4.013172 -4.586617 8.850567 -243 1 0.0 -3.723027 -5.583753 -9.620066 -244 2 0.0 -0.023555 -6.771664 -4.594676 -245 1 0.0 0.813481 -7.315567 -4.535191 -246 1 0.0 -0.582301 -6.929684 -3.780531 -247 2 0.0 3.198847 0.966297 -2.637015 -248 1 0.0 2.457974 1.158101 -3.280690 -249 1 0.0 3.909862 1.663317 -2.729867 -250 2 0.0 7.405683 -1.158627 -9.342166 -251 1 0.0 6.457217 -0.890865 -9.172709 -252 1 0.0 8.010818 -0.644752 -8.734100 -253 2 0.0 -4.863641 -9.546506 6.927163 -254 1 0.0 -4.442015 9.783831 6.113642 -255 1 0.0 -4.230176 -9.613255 7.698050 -256 2 0.0 3.554390 -2.760560 -7.525742 -257 1 0.0 4.197761 -2.220737 -6.982912 -258 1 0.0 3.062352 -2.158887 -8.154939 -259 2 0.0 5.790796 4.342776 -2.657404 -260 1 0.0 6.081752 3.764874 -1.894925 -261 1 0.0 6.333443 4.123086 -3.468127 -262 2 0.0 9.077585 -5.107375 -2.867577 -263 1 0.0 8.790411 -4.250612 -2.439220 -264 1 0.0 8.433046 -5.832960 -2.626547 -265 2 0.0 8.430582 0.933430 0.349905 -266 1 0.0 8.244280 0.794876 -0.622769 -267 1 0.0 7.600787 1.255530 0.805636 -268 2 0.0 -7.101550 -8.934833 -6.853252 -269 1 0.0 -7.661523 -9.474065 -6.224237 -270 1 0.0 -6.320736 -8.551801 -6.359678 -271 2 0.0 7.462820 -4.360788 -0.135335 -272 1 0.0 6.952387 -3.672086 -0.650260 -273 1 0.0 7.158626 -4.357976 0.817271 -274 2 0.0 -7.573806 7.473411 2.699432 -275 1 0.0 -8.453263 7.644038 2.255088 -276 1 0.0 -7.404956 8.179945 3.386672 -277 2 0.0 9.110124 5.543813 9.611053 -278 1 0.0 9.763755 4.869367 9.267705 -279 1 0.0 9.116434 6.347230 9.015668 -280 2 0.0 3.871859 3.027359 9.719076 -281 1 0.0 3.959369 3.799889 9.090157 -282 1 0.0 3.685563 2.193720 9.199134 -283 2 0.0 7.750245 -6.674759 -4.620366 -284 1 0.0 8.408725 -6.623014 -5.371183 -285 1 0.0 7.615821 -5.763320 -4.231509 -286 2 0.0 4.022740 -6.755903 0.447577 -287 1 0.0 4.745458 -6.098102 0.235500 -288 1 0.0 3.271331 -6.646856 -0.203186 -289 2 0.0 1.337742 9.515378 -7.876257 -290 1 0.0 2.105829 8.889188 -8.010152 -291 1 0.0 1.537023 -9.343246 -8.322911 -292 2 0.0 -8.366464 -0.945224 -9.047274 -293 1 0.0 -8.934292 -0.185352 -8.730783 -294 1 0.0 -7.444493 -0.851398 -8.671553 -295 2 0.0 6.796349 -2.433627 7.273050 -296 1 0.0 6.225920 -1.873691 6.672149 -297 1 0.0 6.216506 -3.058280 7.796110 -298 2 0.0 6.029855 -7.158037 2.307396 -299 1 0.0 6.054712 -8.133167 2.087163 -300 1 0.0 6.392533 -6.633077 1.537408 -301 2 0.0 -2.801225 7.622347 -1.294480 -302 1 0.0 -2.760764 8.480277 -0.782309 -303 1 0.0 -2.327585 7.733102 -2.168207 -304 2 0.0 2.660795 -3.983464 -2.992304 -305 1 0.0 3.000453 -4.450746 -3.808564 -306 1 0.0 3.102390 -3.089872 -2.911760 -307 2 0.0 -9.637999 8.581355 7.280744 -308 1 0.0 9.244006 8.082383 7.455329 -309 1 0.0 -8.884242 7.931922 7.180310 -310 2 0.0 3.180759 0.156765 3.844718 -311 1 0.0 2.497145 0.469586 3.185314 -312 1 0.0 3.287966 -0.834566 3.768764 -313 2 0.0 4.433119 -8.866661 6.074526 -314 1 0.0 4.600341 -9.602598 6.730600 -315 1 0.0 4.423239 -9.242186 5.147766 -316 2 0.0 6.110623 1.966616 5.081876 -317 1 0.0 6.947708 2.095931 5.613446 -318 1 0.0 5.354098 1.749905 5.698890 -319 2 0.0 -3.929548 -2.356438 -5.030748 -320 1 0.0 -4.457271 -2.834068 -5.733156 -321 1 0.0 -4.529512 -1.732976 -4.529411 -322 2 0.0 -2.090869 -7.272756 0.987889 -323 1 0.0 -1.442905 -8.033841 1.017742 -324 1 0.0 -1.653683 -6.479206 0.564634 -325 2 0.0 -2.459980 -2.061770 6.125679 -326 1 0.0 -1.953251 -2.838250 5.751105 -327 1 0.0 -1.833155 -1.465248 6.626929 -328 2 0.0 -6.788122 5.323385 -3.171212 -329 1 0.0 -5.903059 5.712268 -2.915413 -330 1 0.0 -7.466263 5.549748 -2.472009 -331 2 0.0 -0.176237 -1.258054 -4.418823 -332 1 0.0 0.462430 -1.475519 -3.680708 -333 1 0.0 0.231696 -0.571986 -5.021236 -334 2 0.0 6.873923 4.792593 3.511261 -335 1 0.0 6.176717 5.465129 3.759454 -336 1 0.0 7.761961 5.087394 3.864079 -337 2 0.0 1.958748 7.192444 -3.148737 -338 1 0.0 1.005709 6.912889 -3.032269 -339 1 0.0 2.014095 8.190832 -3.161284 -340 2 0.0 -2.812414 0.663610 -0.065130 -341 1 0.0 -3.164274 0.466041 0.849835 -342 1 0.0 -1.829416 0.839773 -0.013359 -343 2 0.0 1.285095 -1.213281 -8.926999 -344 1 0.0 1.918044 -0.440211 -8.968695 -345 1 0.0 0.548660 -1.077225 -9.589685 -346 2 0.0 9.284252 -8.944012 -3.233563 -347 1 0.0 8.506420 -8.335960 -3.392464 -348 1 0.0 9.027028 -9.648316 -2.571906 -349 2 0.0 1.026062 6.687290 5.748419 -350 1 0.0 0.051248 6.475281 5.817630 -351 1 0.0 1.539612 6.103435 6.377211 -352 2 0.0 4.317142 6.835462 3.324124 -353 1 0.0 4.455392 6.944195 4.308534 -354 1 0.0 5.107247 6.369333 2.926057 -355 2 0.0 -4.869548 0.424979 -6.656699 -356 1 0.0 -5.682750 0.349545 -6.079627 -357 1 0.0 -5.021689 1.121826 -7.357597 -358 2 0.0 -7.606322 2.295211 6.680292 -359 1 0.0 -7.383543 1.888541 5.794296 -360 1 0.0 -8.439520 2.841745 6.596133 -361 2 0.0 6.568463 -1.532435 0.108478 -362 1 0.0 5.980321 -0.934506 0.653061 -363 1 0.0 6.149661 -1.686806 -0.786382 -364 2 0.0 -1.112442 -1.769848 -1.416762 -365 1 0.0 -1.162294 -1.505675 -2.379948 -366 1 0.0 -0.154367 -1.827461 -1.136098 -367 2 0.0 -1.345945 -6.303124 7.832518 -368 1 0.0 -2.221823 -6.608063 8.206483 -369 1 0.0 -0.886558 -5.714168 8.497419 -370 2 0.0 -9.458086 3.113072 -4.583654 -371 1 0.0 9.833051 3.642433 -3.858103 -372 1 0.0 -8.813456 2.464393 -4.179096 -373 2 0.0 -5.469477 7.055455 9.665181 -374 1 0.0 -4.526603 7.295811 -9.834984 -375 1 0.0 -5.509656 6.096837 9.383336 -376 2 0.0 -5.635593 -3.416325 3.009528 -377 1 0.0 -6.544023 -3.575720 2.623072 -378 1 0.0 -5.507285 -4.000147 3.811207 -379 2 0.0 0.090257 5.862392 -9.413984 -380 1 0.0 0.292515 6.516051 9.587610 -381 1 0.0 -0.583749 5.198827 -9.738635 -382 2 0.0 -8.891406 -0.882347 3.231834 -383 1 0.0 -8.341960 -0.123146 3.580722 -384 1 0.0 -9.803671 -0.848753 3.640054 -385 2 0.0 -2.336468 6.027634 -7.185886 -386 1 0.0 -1.603688 6.681302 -6.996809 -387 1 0.0 -2.958351 6.412196 -7.868069 -388 2 0.0 2.253219 -5.270065 5.273186 -389 1 0.0 1.598465 -5.325522 4.519381 -390 1 0.0 2.078302 -4.442365 5.806400 -391 2 0.0 0.749866 3.761148 4.025411 -392 1 0.0 0.044131 4.388740 4.354145 -393 1 0.0 1.589668 4.271455 3.840156 -394 2 0.0 0.058719 -5.317676 -7.261317 -395 1 0.0 0.046547 -4.860609 -6.371968 -396 1 0.0 -0.776009 -5.091893 -7.763563 -397 2 0.0 -0.780276 0.791576 4.351884 -398 1 0.0 0.036013 0.272672 4.605679 -399 1 0.0 -0.641438 1.758023 4.567994 -400 2 0.0 -5.068889 0.039612 6.124301 -401 1 0.0 -4.171327 -0.368663 6.290716 -402 1 0.0 -4.978440 0.786194 5.465185 -403 2 0.0 -9.317453 -6.539071 -0.860282 -404 1 0.0 -8.877151 -6.810862 -1.716006 -405 1 0.0 -9.584079 -7.355800 -0.348555 -406 2 0.0 1.466844 -9.703353 4.410279 -407 1 0.0 0.731342 9.366914 4.259747 -408 1 0.0 2.347105 9.597884 4.208862 -409 2 0.0 -2.566626 -0.128880 -9.534465 -410 1 0.0 -1.895767 -0.859772 -9.659946 -411 1 0.0 -3.183281 -0.103764 9.409558 -412 2 0.0 -9.093310 -5.991537 2.927458 -413 1 0.0 -9.489133 -6.623645 2.261303 -414 1 0.0 -9.825515 -5.481953 3.379343 -415 2 0.0 3.476298 -4.764137 -5.597214 -416 1 0.0 3.113871 -4.033587 -6.175956 -417 1 0.0 3.817811 -5.507048 -6.172933 -418 2 0.0 -0.196336 5.026832 0.428892 -419 1 0.0 0.461963 4.458281 0.922240 -420 1 0.0 -0.770368 5.517359 1.084536 -421 2 0.0 -9.664811 -3.225047 1.681090 -422 1 0.0 9.163429 -3.051783 1.287054 -423 1 0.0 -8.978787 -2.685812 1.192626 -424 2 0.0 5.878143 -3.213972 -3.508662 -425 1 0.0 6.871295 -3.101866 -3.475765 -426 1 0.0 5.644436 -3.920831 -4.176294 -427 2 0.0 6.936540 6.229052 -4.648912 -428 1 0.0 6.960295 6.356998 -5.640409 -429 1 0.0 5.990566 6.098064 -4.352307 -430 2 0.0 -8.875361 8.433170 -7.622522 -431 1 0.0 -9.176878 8.180155 -8.541799 -432 1 0.0 -8.164252 9.133388 -7.685902 -433 2 0.0 -8.960429 7.939382 -4.721064 -434 1 0.0 -9.612114 8.028855 -3.967870 -435 1 0.0 -8.998289 7.009056 -5.085839 -436 2 0.0 -8.412653 -0.928094 -0.235733 -437 1 0.0 -7.980981 -1.570696 0.397293 -438 1 0.0 -8.162090 0.006746 0.015845 -439 2 0.0 -5.446621 4.476118 6.490451 -440 1 0.0 -6.065906 5.131853 6.058598 -441 1 0.0 -4.883755 4.037863 5.789656 -442 2 0.0 -4.526831 -5.290946 1.285536 -443 1 0.0 -4.089361 -4.399626 1.166507 -444 1 0.0 -4.197234 -5.920615 0.582057 -445 2 0.0 3.000268 5.882226 -0.653164 -446 1 0.0 3.320318 4.977029 -0.932781 -447 1 0.0 3.221941 6.548703 -1.364971 -448 2 0.0 4.724913 0.302536 -9.456871 -449 1 0.0 3.863261 -0.143322 -9.699291 -450 1 0.0 5.124623 -0.154407 -8.662242 -451 2 0.0 -7.584899 -6.387555 -4.225738 -452 1 0.0 -7.357361 -5.457301 -3.937895 -453 1 0.0 -8.449105 -6.378816 -4.728801 -454 2 0.0 9.740005 3.747920 -1.823561 -455 1 0.0 -9.535142 3.466059 -2.667886 -456 1 0.0 -9.519766 4.542080 -1.439647 -457 2 0.0 4.384458 -2.258322 5.471334 -458 1 0.0 4.482899 -1.528602 6.147958 -459 1 0.0 3.961198 -1.890326 4.643428 -460 2 0.0 6.002497 0.613883 -4.801514 -461 1 0.0 6.454039 1.136452 -5.524723 -462 1 0.0 5.192541 1.109626 -4.488127 -463 2 0.0 5.978181 4.858329 -6.888922 -464 1 0.0 6.128913 4.649246 -5.922711 -465 1 0.0 5.109690 5.342866 -6.993552 -466 2 0.0 9.669363 8.796950 -0.469741 -467 1 0.0 9.222476 9.032155 0.393376 -468 1 0.0 -9.296001 8.178794 -0.291122 -469 2 0.0 -4.103366 -5.431198 7.023719 -470 1 0.0 -4.927234 -4.993813 6.663254 -471 1 0.0 -3.403288 -5.462497 6.310339 -472 2 0.0 3.701686 3.371320 -5.982586 -473 1 0.0 3.632450 4.027175 -6.734291 -474 1 0.0 3.226921 2.527254 -6.231887 -475 2 0.0 0.019939 -9.471047 -5.620556 -476 1 0.0 -0.127643 -8.649392 -6.171103 -477 1 0.0 -0.557286 9.519527 -5.965221 -478 2 0.0 -3.900892 4.285350 -2.688832 -479 1 0.0 -4.720367 4.056054 -2.163585 -480 1 0.0 -3.148067 4.485134 -2.061664 -481 2 0.0 -9.785483 -7.834236 -6.038113 -482 1 0.0 9.560885 -8.071786 -6.930155 -483 1 0.0 9.204597 -7.610043 -5.404875 -484 2 0.0 0.636994 -6.718220 1.547091 -485 1 0.0 0.208169 -6.988899 0.685208 -486 1 0.0 0.641337 -5.720776 1.618404 -487 2 0.0 4.636460 7.092764 -5.904051 -488 1 0.0 4.792782 7.461356 -6.820405 -489 1 0.0 5.021362 7.716505 -5.223759 -490 2 0.0 -7.892644 -2.139954 6.923376 -491 1 0.0 -8.749158 -1.629466 6.999453 -492 1 0.0 -7.139822 -1.581757 7.272195 -493 2 0.0 -6.920410 -5.015973 -6.734548 -494 1 0.0 -7.324962 -5.487325 -7.518234 -495 1 0.0 -7.638754 -4.547693 -6.220061 -496 2 0.0 5.374210 1.682544 -0.747411 -497 1 0.0 6.011735 1.805309 -1.507996 -498 1 0.0 4.960070 0.774027 -0.802953 -499 2 0.0 -0.867631 8.710880 3.343337 -500 1 0.0 0.064041 8.357396 3.259459 -501 1 0.0 -1.312564 8.693580 2.447940 -502 2 0.0 5.942948 -9.295135 -6.406698 -503 1 0.0 6.721824 -8.667986 -6.412700 -504 1 0.0 6.153739 9.647998 -5.827853 -505 2 0.0 8.162466 -9.289707 -8.450675 -506 1 0.0 8.094324 -8.352756 -8.793427 -507 1 0.0 8.802704 -9.806723 -9.018821 -508 2 0.0 6.074197 5.588351 0.997491 -509 1 0.0 6.214966 6.258138 1.726579 -510 1 0.0 5.118959 5.612437 0.702633 -511 2 0.0 1.154649 -0.659420 0.099565 -512 1 0.0 1.551042 -0.486708 -0.802124 -513 1 0.0 1.887545 -0.753874 0.773317 -514 2 0.0 6.400963 5.211357 9.489401 -515 1 0.0 5.802048 4.818291 -9.543744 -516 1 0.0 7.353414 5.003441 9.712128 -517 2 0.0 8.073922 -3.094983 4.038137 -518 1 0.0 7.674007 -3.431133 3.185453 -519 1 0.0 7.362565 -2.662556 4.592194 -520 2 0.0 -2.672207 3.632735 1.537366 -521 1 0.0 -3.140570 4.229505 0.885827 -522 1 0.0 -3.224490 2.814389 1.696401 -523 2 0.0 -2.401667 0.867477 6.631391 -524 1 0.0 -3.070485 1.375616 6.088733 -525 1 0.0 -1.653678 0.565082 6.040570 -526 2 0.0 -4.148572 -9.294840 -0.222844 -527 1 0.0 -4.647977 -8.467877 0.035470 -528 1 0.0 -3.607990 -9.614517 0.555345 -529 2 0.0 7.741721 -5.999161 -9.583093 -530 1 0.0 8.453928 -6.332126 -8.965116 -531 1 0.0 7.146408 -5.362277 -9.093215 -532 2 0.0 -4.566492 -1.391229 -1.097981 -533 1 0.0 -3.624199 -1.128435 -0.890562 -534 1 0.0 -4.716045 -1.343816 -2.085597 -535 2 0.0 1.767707 6.176714 -5.945167 -536 1 0.0 1.827964 7.083915 -5.528808 -537 1 0.0 2.256331 5.515562 -5.375847 -538 2 0.0 -7.754320 6.448400 -0.388657 -539 1 0.0 -8.162399 5.756174 0.206568 -540 1 0.0 -7.229787 5.998933 -1.111737 -541 2 0.0 -7.216562 6.599528 6.927787 -542 1 0.0 -6.930965 5.674770 7.179297 -543 1 0.0 -6.576311 7.262991 7.314951 -544 2 0.0 -3.210799 1.376868 3.069266 -545 1 0.0 -3.647001 0.745750 2.427846 -546 1 0.0 -2.941075 2.209747 2.585984 -547 2 0.0 -1.899788 -4.680197 -4.031667 -548 1 0.0 -1.424792 -3.866773 -4.367407 -549 1 0.0 -2.213668 -4.520376 -3.095753 -550 2 0.0 -1.368197 -8.654252 -9.205426 -551 1 0.0 -1.649366 -9.517834 -8.786893 -552 1 0.0 -0.668153 -8.221071 -8.637718 -553 2 0.0 6.409938 -5.096248 5.345428 -554 1 0.0 5.779633 -4.710580 6.019205 -555 1 0.0 7.217152 -5.457190 5.812468 -556 2 0.0 -5.463623 -3.065327 -7.988372 -557 1 0.0 -5.164973 -3.527312 -8.823464 -558 1 0.0 -4.906521 -2.247841 -7.842249 -559 2 0.0 -9.129716 -3.564718 -5.923817 -560 1 0.0 -9.605475 -3.025646 -6.618839 -561 1 0.0 -9.569057 -3.426383 -5.036211 -562 2 0.0 -1.306045 3.483277 -2.187652 -563 1 0.0 -1.317521 2.625198 -2.701041 -564 1 0.0 -1.746921 4.200492 -2.727309 -565 2 0.0 4.493734 0.432920 7.162944 -566 1 0.0 4.387574 1.425177 7.227417 -567 1 0.0 5.363592 0.163231 7.575998 -568 2 0.0 -1.540145 -3.501814 -9.540307 -569 1 0.0 -0.766366 -4.135098 -9.555037 -570 1 0.0 -1.278382 -2.666914 -9.056136 -571 2 0.0 -0.213936 -6.596434 -1.260748 -572 1 0.0 0.417849 -7.240900 -1.691458 -573 1 0.0 -0.641446 -6.028360 -1.963974 -574 2 0.0 -7.547599 -8.677182 -0.265295 -575 1 0.0 -7.891266 -9.330115 0.409665 -576 1 0.0 -8.217426 -7.945645 -0.392512 -577 2 0.0 3.857495 4.794498 7.546310 -578 1 0.0 3.414581 5.446790 8.161406 -579 1 0.0 4.442486 5.287792 6.902534 -580 2 0.0 -0.562608 -5.179646 4.794169 -581 1 0.0 -0.843278 -5.273528 3.838967 -582 1 0.0 -1.251270 -5.597758 5.386560 -583 2 0.0 4.360924 -3.275960 -0.124951 -584 1 0.0 3.494483 -3.292817 0.374044 -585 1 0.0 4.541590 -4.181087 -0.509795 -586 2 0.0 9.744953 -7.960508 8.038522 -587 1 0.0 -9.817657 -8.053313 7.057155 -588 1 0.0 -9.201343 -8.316332 8.546317 -589 2 0.0 1.419073 2.536121 1.317813 -590 1 0.0 0.731593 2.694004 0.608980 -591 1 0.0 2.331506 2.565517 0.909643 -592 2 0.0 3.786552 -0.121799 -6.348594 -593 1 0.0 3.154173 -0.896449 -6.352276 -594 1 0.0 4.723702 -0.457018 -6.251749 -595 2 0.0 -5.870062 -7.118455 8.550116 -596 1 0.0 -6.010467 -8.108071 8.580882 -597 1 0.0 -5.094312 -6.873625 9.131727 -598 2 0.0 2.934218 3.728937 -3.063100 -599 1 0.0 2.702521 3.094547 -2.325627 -600 1 0.0 2.236746 3.678122 -3.777908 -601 2 0.0 -0.404232 3.127205 -8.148191 -602 1 0.0 -1.306196 2.697391 -8.106706 -603 1 0.0 0.254690 2.482531 -8.535770 -604 2 0.0 -1.148565 7.885646 -3.469412 -605 1 0.0 -0.506952 8.603494 -3.199176 -606 1 0.0 -1.398448 7.342824 -2.667599 -607 2 0.0 5.713284 9.362029 -9.682151 -608 1 0.0 5.957776 -9.740643 -8.943497 -609 1 0.0 6.142050 9.665228 9.197687 -610 2 0.0 1.491357 6.825538 2.163088 -611 1 0.0 1.660452 7.541321 2.840630 -612 1 0.0 1.444050 7.233930 1.251508 -613 2 0.0 3.134732 -9.203705 -4.926177 -614 1 0.0 2.415855 -9.167812 -4.231967 -615 1 0.0 3.818068 -8.499040 -4.735128 -616 2 0.0 -4.288759 -7.218257 -8.708826 -617 1 0.0 -4.946448 -7.968835 -8.644972 -618 1 0.0 -3.493046 -7.516277 -9.236106 -619 2 0.0 0.899046 -1.522513 3.647752 -620 1 0.0 1.601420 -0.811026 3.626369 -621 1 0.0 1.047042 -2.113248 4.440929 -622 2 0.0 9.606280 1.204683 -9.123393 -623 1 0.0 9.128286 2.070553 -9.271017 -624 1 0.0 -9.482647 1.046202 9.857255 -625 2 0.0 9.184315 -3.599434 -9.382440 -626 1 0.0 9.673820 -3.715253 -8.518166 -627 1 0.0 8.893590 -4.493487 -9.723246 -628 2 0.0 3.565391 -8.165977 3.486427 -629 1 0.0 3.899669 -8.616004 4.314517 -630 1 0.0 2.681480 -8.556186 3.228671 -631 2 0.0 -5.453383 -0.619622 -9.168003 -632 1 0.0 -6.096369 0.064778 -8.824248 -633 1 0.0 -4.890639 -0.956988 -8.413349 -634 2 0.0 -4.998375 2.051672 8.551119 -635 1 0.0 -5.568849 1.781513 9.326731 -636 1 0.0 -4.950325 1.298952 7.894534 -637 2 0.0 5.944265 -3.797362 2.292083 -638 1 0.0 6.248616 -4.628109 1.826004 -639 1 0.0 5.531905 -3.174315 1.627424 -640 2 0.0 -5.459638 -7.814248 2.455630 -641 1 0.0 -5.945488 -7.073422 2.919449 -642 1 0.0 -4.497948 -7.563749 2.344268 -643 2 0.0 1.884861 -5.109989 -0.420513 -644 1 0.0 2.006072 -4.938730 -1.398254 -645 1 0.0 1.174218 -5.801095 -0.288763 -646 2 0.0 -5.674425 -7.303301 -1.992769 -647 1 0.0 -5.719494 -7.970667 -1.249404 -648 1 0.0 -6.239066 -6.510426 -1.763573 -649 2 0.0 -1.293020 0.608890 -6.792698 -650 1 0.0 -0.545594 1.140933 -6.394848 -651 1 0.0 -0.948657 -0.283675 -7.083802 -652 2 0.0 -0.624308 -1.493986 8.545425 -653 1 0.0 0.033181 -1.073413 7.920264 -654 1 0.0 -1.511177 -1.575934 8.090729 -655 2 0.0 8.691683 -7.823837 2.352285 -656 1 0.0 9.392671 -8.505384 2.142265 -657 1 0.0 8.692224 -7.116425 1.645484 -658 2 0.0 -1.952947 8.897197 -7.704368 -659 1 0.0 -2.561741 8.850762 -8.496336 -660 1 0.0 -1.840753 9.851000 -7.425669 -661 2 0.0 9.790596 5.336687 1.442731 -662 1 0.0 9.577289 6.205698 1.889184 -663 1 0.0 8.946194 4.821734 1.295056 -664 2 0.0 -6.392568 -0.720599 -4.377259 -665 1 0.0 -6.266328 -1.244265 -3.534741 -666 1 0.0 -7.091508 -1.160199 -4.941381 -667 2 0.0 0.373017 7.694447 -0.626037 -668 1 0.0 -0.102239 7.336748 0.177817 -669 1 0.0 1.285191 8.007805 -0.361946 -670 2 0.0 1.936090 1.629205 -7.824072 -671 1 0.0 2.593176 0.942590 -8.135195 -672 1 0.0 1.851750 1.582912 -6.828711 -673 2 0.0 2.542080 -2.537819 8.209340 -674 1 0.0 2.073423 -2.089998 8.970797 -675 1 0.0 3.518825 -2.327085 8.248835 -676 2 0.0 -2.037549 -7.180008 -6.924573 -677 1 0.0 -2.705699 -7.810255 -6.529144 -678 1 0.0 -1.665969 -6.593522 -6.204877 -679 2 0.0 3.499988 -1.490533 -3.827849 -680 1 0.0 3.643479 -2.289932 -3.244435 -681 1 0.0 4.005752 -0.711839 -3.456583 -682 2 0.0 2.976770 2.217011 5.591272 -683 1 0.0 3.129689 1.423622 5.002077 -684 1 0.0 3.018203 1.933594 6.549373 -685 2 0.0 5.951528 2.145151 2.116645 -686 1 0.0 5.875687 3.142262 2.112398 -687 1 0.0 5.253045 1.760315 2.719989 -688 2 0.0 -7.704530 8.875539 9.420313 -689 1 0.0 -6.729879 8.878292 9.196601 -690 1 0.0 -7.856232 8.326998 -9.488296 -691 2 0.0 7.884819 1.732905 -2.710871 -692 1 0.0 8.050732 2.233910 -3.560263 -693 1 0.0 8.540220 2.028744 -2.015940 -694 2 0.0 8.582664 0.012687 4.566386 -695 1 0.0 8.270897 -0.693864 5.201671 -696 1 0.0 9.146351 0.677026 5.057213 -697 2 0.0 3.892730 -0.590689 -0.156211 -698 1 0.0 3.833727 0.135981 0.528237 -699 1 0.0 3.370773 -1.384868 0.154982 -700 2 0.0 6.198942 -1.590434 -6.404031 -701 1 0.0 6.371520 -2.178077 -5.613530 -702 1 0.0 5.512945 -2.017316 -6.993251 -703 2 0.0 -4.362625 -9.822350 4.221312 -704 1 0.0 -3.850240 -9.024827 3.902850 -705 1 0.0 -5.037811 -9.535182 4.900766 -706 2 0.0 -2.906446 -4.446404 -7.030401 -707 1 0.0 -2.708927 -5.391640 -7.290239 -708 1 0.0 -2.707116 -4.319225 -6.058756 -709 2 0.0 -1.643268 9.451290 0.666300 -710 1 0.0 -1.905310 9.156012 1.585074 -711 1 0.0 -0.797212 8.991235 0.396968 -712 2 0.0 -5.115127 2.559399 0.630311 -713 1 0.0 -5.057170 1.762251 0.029314 -714 1 0.0 -4.334301 3.161089 0.462143 -715 2 0.0 9.696324 6.350811 -2.610263 -716 1 0.0 9.480896 7.118593 -2.006853 -717 1 0.0 -9.141013 5.974665 -2.365034 -718 2 0.0 -5.862573 -3.638541 5.948732 -719 1 0.0 -5.979396 -2.706039 6.290481 -720 1 0.0 -6.749375 -4.100323 5.930298 -721 2 0.0 1.135919 -7.172323 7.110141 -722 1 0.0 0.355559 -6.585093 6.895204 -723 1 0.0 1.816291 -7.102825 6.380576 -724 2 0.0 3.544529 8.527325 -1.205607 -725 1 0.0 3.766522 9.084743 -2.005610 -726 1 0.0 2.904714 9.024846 -0.619852 -727 2 0.0 8.327165 8.952148 -6.070697 -728 1 0.0 7.614462 9.592112 -6.357926 -729 1 0.0 8.081757 8.027425 -6.361664 -730 2 0.0 7.054117 -6.971004 7.716356 -731 1 0.0 6.275752 -7.593400 7.798637 -732 1 0.0 7.704558 -7.336904 7.050740 -733 2 0.0 8.896396 -2.349278 -2.015362 -734 1 0.0 8.083769 -2.900269 -2.205219 -735 1 0.0 9.211029 -2.529504 -1.083415 -736 2 0.0 -1.646867 7.793483 5.793610 -737 1 0.0 -1.534382 8.038011 6.756705 -738 1 0.0 -0.752487 7.592114 5.394191 -739 2 0.0 -9.438580 6.601830 4.840975 -740 1 0.0 -9.771615 5.988721 5.557345 -741 1 0.0 -9.090929 6.061388 4.074775 -742 2 0.0 4.343136 7.744506 6.688535 -743 1 0.0 3.608899 7.080514 6.547077 -744 1 0.0 4.025369 8.467083 7.302462 -745 2 0.0 -3.054340 2.768169 -6.940667 -746 1 0.0 -3.152662 3.382358 -7.723677 -747 1 0.0 -3.804881 2.924027 -6.298486 -748 2 0.0 -8.594168 3.556138 -7.737653 -749 1 0.0 -8.773203 4.475556 -7.387486 -750 1 0.0 -7.777622 3.184404 -7.295989 -751 2 0.0 8.585571 -5.116291 -6.989340 -752 1 0.0 9.092254 -4.306698 -6.692977 -753 1 0.0 7.988593 -5.425383 -6.249016 -754 2 0.0 -5.897007 7.402459 -5.399563 -755 1 0.0 -5.002266 7.047487 -5.128577 -756 1 0.0 -5.888173 8.401212 -5.350437 -757 2 0.0 9.042980 2.606157 5.259188 -758 1 0.0 8.468486 3.418297 5.361094 -759 1 0.0 9.731869 2.771605 4.553455 -760 2 0.0 -7.766789 -9.246336 -3.453035 -761 1 0.0 -7.533139 9.547163 -3.194636 -762 1 0.0 -7.143066 -8.610103 -2.998966 -763 2 0.0 -7.374246 0.236145 8.416042 -764 1 0.0 -7.906872 0.650781 9.153868 -765 1 0.0 -7.983938 -0.010426 7.662730 -766 2 0.0 8.295453 -2.789003 -4.684871 -767 1 0.0 9.282659 -2.923191 -4.598742 -768 1 0.0 8.104543 -2.225449 -5.488587 diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/input.data-12 b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/input.data-12 deleted file mode 100644 index fc95d0a709..0000000000 --- a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/input.data-12 +++ /dev/null @@ -1,9 +0,0 @@ -begin -comment LAMMPS data file via BUILD_WATER.f -comment Values for ['energy', 'charge'] were set to default values -lattice 13.443890 0.000000 0.000000 -lattice 0.000000 13.443890 0.000000 -lattice 0.000000 0.000000 13.443890 -energy 99.999999 -charge 0.0 -end diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/input.data-h2o-192 b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/input.data-h2o-192 deleted file mode 100644 index 79fa6345e3..0000000000 --- a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/input.data-h2o-192 +++ /dev/null @@ -1,198 +0,0 @@ -begin -comment 12.4297 -comment Values for ['energy', 'charge', 'force of atom'] were set to default values -atom -3.183809 -11.452264 0.195318 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -3.788472 10.286042 0.571793 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -2.479479 -10.677223 1.768307 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -5.445773 -1.059129 -0.037139 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -6.128503 -2.716651 -0.635103 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.099224 -0.467594 -1.223713 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.025986 2.073946 10.249672 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -5.116721 0.771777 9.421592 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.175044 3.708470 9.313096 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -2.056326 -5.609854 -5.358509 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -0.940573 -6.724959 -4.317981 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -3.801885 -5.613492 -4.634578 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -8.875437 3.400940 -7.729698 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -9.953917 2.832408 -6.285843 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -7.210978 2.508708 -7.662140 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -7.776172 8.995293 -6.773791 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -8.718573 9.732388 -8.236539 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -5.918902 9.087778 -7.110034 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.639603 -10.269605 -7.132047 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -5.599291 -9.522893 -8.578589 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -2.837526 -9.706724 -7.214201 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 6.243498 -11.653918 9.214649 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 5.117388 -11.149371 10.645863 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 7.662994 10.775381 9.873335 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 11.668059 8.465043 6.405365 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -10.199383 9.389410 6.702484 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 10.493207 9.558535 5.407833 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.645621 10.957140 5.424612 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -3.374416 10.787292 4.036718 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -6.138159 -11.557729 4.796010 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -8.545869 5.111690 2.510501 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -8.577304 3.766625 1.183522 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -7.534461 4.513084 3.990295 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 2.535786 -4.675046 5.527337 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 3.973174 -5.424211 6.498796 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 2.684494 -2.791195 5.534836 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 8.243702 2.794338 2.976349 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 8.314411 1.226716 4.029259 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 6.461673 3.417715 2.893666 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 7.928399 10.932213 -3.313518 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 8.502775 9.671626 -4.598849 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 7.523028 10.042727 -1.696250 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -11.551444 -5.144777 3.002792 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -11.159239 -3.980094 1.567259 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -10.182712 -5.028183 4.300499 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 8.353071 -4.848459 7.513273 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 6.684763 -4.917215 6.628352 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 8.867315 -3.045362 7.748765 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 4.254134 -7.169804 -5.421662 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 4.954811 -7.041448 -7.171989 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 5.190057 -8.503786 -4.464792 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 3.982084 -2.808399 -8.254460 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 2.493734 -3.620885 -7.420348 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 5.502786 -3.909696 -8.040743 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -11.524774 -10.910043 1.421800 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -11.313928 -9.773972 -0.073510 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -11.716075 -9.865149 2.984703 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 3.291587 -0.665029 -0.446899 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 1.916823 0.230303 -1.384701 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 2.808974 -2.475093 -0.198280 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -6.015875 -10.195061 10.319112 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.427341 -9.321811 9.785202 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -7.505737 -9.305327 9.570947 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -9.183803 -6.109124 9.747200 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -10.719437 -5.108034 9.288170 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -8.646315 -5.667927 11.504333 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 9.623833 -10.529367 -9.272860 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 11.469532 -10.252917 -9.569569 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 8.663444 -10.111070 -10.845675 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 0.407419 4.956351 -11.451100 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -0.952042 5.326072 10.778095 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 1.000625 3.175443 -11.669127 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 9.687617 6.274278 -6.293795 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 10.756535 4.955393 -5.463722 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 10.792676 7.463916 -7.260581 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -10.231470 -0.101989 4.625343 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -11.268836 0.575864 3.198649 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -10.731076 0.758655 6.231816 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 11.639929 2.358960 -2.039685 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 11.688007 3.793117 -3.269300 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 10.230176 2.629917 -0.810766 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 3.261163 10.341097 -1.190000 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 1.620009 10.214183 -0.261791 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 4.600735 10.974562 -0.017253 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 1.564756 5.346455 7.067374 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 1.643346 5.037445 8.930007 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 3.311802 5.307141 6.348104 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -10.252928 3.642757 9.449986 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -9.477145 5.365809 9.432232 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -11.566199 3.557217 10.806108 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 3.594720 11.086732 4.643821 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 3.518472 -11.483743 6.293729 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 5.384147 11.024893 4.039507 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 11.590388 -4.279379 -8.286421 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -11.042480 -3.831902 -6.662086 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -10.841703 -5.528904 -9.231631 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 4.481268 11.471222 -9.037213 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 5.004728 10.065292 -7.888119 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 5.582398 -10.512117 -8.732899 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -6.285845 -5.958966 1.725333 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -7.933365 -5.781421 0.816913 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -6.594402 -5.988370 3.589467 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.110336 6.988808 -0.262422 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -2.961027 5.621776 -0.879979 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -3.958356 7.139081 1.615177 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -1.682009 -3.364689 10.813332 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -0.287121 -3.588981 9.558325 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -3.255987 -4.179674 10.158000 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.074688 7.296979 10.339688 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -5.536646 7.629973 11.489841 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.628400 6.170396 8.927144 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 6.652662 3.784386 10.913183 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 8.536679 3.638974 10.933190 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 6.150492 5.331203 9.950767 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 8.105154 -4.421460 -1.225334 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 9.192174 -3.440018 -2.419581 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 6.987589 -3.234151 -0.270133 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 1.562363 4.563063 1.474209 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 0.162161 5.235086 2.550726 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 0.833044 3.598307 0.022176 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 1.443087 -7.370240 10.154954 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 0.064445 -8.650437 9.977457 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 0.984330 -6.134130 11.508702 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 3.179668 4.126841 -4.135469 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 2.086643 3.050335 -5.238873 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 2.103955 5.371201 -3.205161 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -3.525949 0.900664 -6.351428 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.894674 -0.378612 -6.598631 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.258721 2.638369 -6.471807 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -10.301623 9.372507 11.399421 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -10.166252 8.401014 9.784201 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -11.544628 10.779756 11.185758 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.988913 -0.148667 5.217738 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.915737 0.510642 3.448268 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -6.033960 1.013317 6.280157 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 2.801058 -0.693067 8.820820 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 3.473056 0.432804 7.459974 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 3.826641 -0.464026 10.391419 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -1.396373 8.293005 -5.940411 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -1.101605 6.705111 -6.921621 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -0.404810 8.233301 -4.332836 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -7.020338 -1.917823 -10.072554 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -6.075073 -1.023555 -8.702217 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -5.825207 -2.387820 -11.458853 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 0.756297 -7.729144 -1.345118 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 1.218968 -7.923814 0.476721 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 1.642074 -9.050898 -2.364645 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -10.637818 -7.510123 -3.138748 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -9.348481 -8.281118 -4.285152 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -10.229653 -5.684831 -2.868986 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 7.736348 -8.784413 3.835382 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 6.431998 -8.248018 5.093163 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 7.859862 -10.670046 3.821281 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 10.271627 -0.255062 11.299402 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 9.787625 -2.079260 11.203952 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 11.099945 0.262315 9.681604 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -0.511398 10.991360 9.262685 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 0.745196 -11.085899 9.264363 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -1.621557 11.134606 10.785213 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -0.998677 -2.100062 2.702080 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -2.262773 -1.145178 1.671875 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -1.358297 -3.951412 2.582736 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -10.650232 8.036155 -2.553377 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -11.477170 9.115916 -1.241372 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -10.642227 8.949849 -4.207513 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -2.964969 4.703041 4.720268 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.403408 5.513034 5.639976 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -3.443257 4.438084 2.911371 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 7.990261 7.556178 0.631584 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 9.050516 8.378991 1.961961 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 9.106362 6.886574 -0.738458 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -0.780275 -9.283461 4.554769 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -1.752940 -9.836015 6.077817 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -0.863962 -10.629811 3.231364 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 11.141561 -10.220841 8.144531 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 10.275977 11.713757 7.506767 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -11.528701 -10.592892 9.806720 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 8.034858 -0.570542 -6.009800 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 7.732973 -2.118147 -4.968239 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 9.202312 0.592941 -5.085450 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -8.301586 -0.776328 -4.665598 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -9.879947 -1.696031 -5.149317 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -7.378048 -1.762117 -3.344095 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 6.598591 7.162722 6.716372 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 5.816456 5.957518 7.943897 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 5.252755 8.250750 5.957435 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 6.214128 -6.552438 -11.577560 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 6.373447 -8.005318 -10.379719 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 6.215215 -7.197487 10.134870 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.568534 -5.296498 6.571368 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.938174 -6.493777 5.156819 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -3.333089 -3.991943 5.985808 H 0.000000 0.000000 99.999999 99.999999 99.999999 -energy 99.999999 -charge 0.0 -end diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/input.data-h2o-36 b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/input.data-h2o-36 deleted file mode 100644 index 1e15e93386..0000000000 --- a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/input.data-h2o-36 +++ /dev/null @@ -1,42 +0,0 @@ -begin -comment 7.1142 -comment Values for ['energy', 'charge', 'force of atom'] were set to default values -atom 1.028157 -6.568274 -4.947316 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 2.044122 -6.720650 -3.361233 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 2.047996 -5.677478 -6.265449 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -2.251244 5.001400 2.312966 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -3.259626 4.648046 0.754322 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -1.359080 6.656536 2.124205 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -5.540535 3.021270 -6.531319 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.590141 1.967284 5.664809 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -5.741625 2.058785 -4.917549 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -5.569516 -3.056007 -2.392633 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.235207 -4.267756 -1.824876 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -5.335205 -2.676073 -4.228884 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 3.890725 -5.173106 1.858287 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 3.656354 -5.899659 0.129630 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 4.043014 -6.575570 3.115652 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 4.788553 -1.404664 6.550375 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 4.692487 0.111246 5.426163 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 5.597987 -0.923507 -5.255119 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 4.899111 3.390998 -0.338161 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 4.010505 2.412931 -1.689022 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 3.624548 4.273846 0.742177 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -2.145157 -0.751897 4.443262 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -2.083604 -0.274158 6.270567 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -0.448676 -1.382278 3.899539 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -0.679192 0.153782 -3.318525 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -2.194004 1.271034 -3.486329 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 0.845229 1.209842 -2.955278 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.643573 -5.273281 6.161282 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -5.955633 -6.474485 -6.644906 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.727755 -3.665300 -6.293485 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 3.135483 3.730329 4.850404 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 2.581358 2.181925 3.919564 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 4.873600 4.214662 4.288767 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -0.747135 -3.943309 -0.127670 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -1.347789 -5.120547 1.223029 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -2.019919 -2.568933 -0.377034 H 0.000000 0.000000 99.999999 99.999999 99.999999 -energy 99.999999 -charge 0.0 -end diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/input.data-h2o-768 b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/input.data-h2o-768 deleted file mode 100644 index 58f06b2aef..0000000000 --- a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/input.data-h2o-768 +++ /dev/null @@ -1,774 +0,0 @@ -begin -comment 19.7309 -comment Values for ['energy', 'charge', 'force of atom'] were set to default values -atom 12.171465 -4.001622 2.800136 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 12.820917 -3.638898 4.537291 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 13.343551 -3.253388 1.520515 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 0.730502 9.451979 -12.501532 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -0.393719 9.059387 -11.034200 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 0.473577 11.248334 -13.028944 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 9.672259 -8.630423 -9.891218 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 10.688845 -7.047601 -9.711514 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 8.282717 -8.348145 -11.140440 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 5.766592 -6.281234 -2.164368 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 5.399267 -8.072345 -2.641920 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 4.911638 -5.116581 -3.382442 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 14.262704 12.927985 -9.947297 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 13.698483 14.024141 -11.379485 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 14.865772 11.269493 -10.623150 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 17.176977 -9.079110 5.817739 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 16.308013 -10.366745 6.893827 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 18.592685 -8.294821 6.793305 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 11.249409 4.340444 -5.171682 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 12.510114 4.563335 -3.781714 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 11.746762 2.864974 -6.242519 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -15.160305 -12.648385 -8.640998 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -16.546149 -13.274846 -7.519371 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -13.796342 -13.952160 -8.745137 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 17.186853 -16.519598 -18.617971 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 17.789407 -18.299399 18.467182 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 15.706897 -16.223592 17.530764 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 5.517543 -6.042524 10.424427 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 4.401282 -7.394319 11.129886 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 5.434614 -6.078586 8.536864 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 3.543361 12.255131 -1.617524 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 1.893840 11.371971 -1.882432 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 3.304351 13.686075 -0.406597 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 17.820046 -6.615546 15.697651 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 16.190521 -7.157016 16.486653 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -18.365935 -8.127455 15.423162 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 13.782799 8.613680 -3.846796 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 12.242358 7.587267 -4.227041 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 15.327293 7.568659 -4.152633 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 7.096774 5.488330 17.257712 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 8.563942 5.362391 16.073389 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 5.543538 4.826429 16.408945 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 10.646931 9.381557 6.447029 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 10.417673 7.572460 5.951379 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 9.274827 10.425390 5.673202 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -6.131870 1.787588 -8.280049 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.754052 1.117609 -9.386309 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -5.539105 3.362036 -7.419348 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 15.186060 4.622657 17.182138 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 13.892255 4.155190 15.886527 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 15.891854 3.052915 17.962412 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -16.727638 16.542001 -13.214936 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -17.988082 15.540989 -12.224823 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -15.209300 16.880472 -12.142018 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -7.579814 -8.884901 -6.880145 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -6.860957 -7.440394 -7.863865 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -6.674271 -10.476776 -7.345963 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -9.844283 18.420266 9.051036 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -11.126460 17.044181 8.868078 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -8.921235 18.207781 10.686242 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -13.591239 -12.153082 11.158944 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -13.219526 -13.490294 12.441426 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -12.398535 -12.327247 9.703545 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.420691 -13.468167 0.410295 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -5.734213 -12.613888 1.466673 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -3.027649 -14.095127 1.522687 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 11.752080 -13.911882 7.748763 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 10.647577 -13.229211 6.375775 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 10.849160 -13.787043 9.404122 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -2.814791 11.824277 -6.742739 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -1.020853 11.760535 -7.333318 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -2.853146 11.955556 -4.857968 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -11.048454 -1.511186 5.901280 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -10.626873 -0.616514 7.511527 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -10.233294 -0.615189 4.450842 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 10.124871 -3.470616 15.890089 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 11.170708 -4.050915 17.353149 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 11.244513 -2.677209 14.590870 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 14.025464 14.643378 14.722556 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 13.345741 16.403923 14.624968 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 15.260950 14.366533 13.319702 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 1.691286 -5.802967 -17.256525 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 1.382820 -7.407906 -18.205257 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 1.880245 -4.374741 -18.479443 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -3.512390 -10.697844 15.355835 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -5.128985 -10.223093 16.211579 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -3.826455 -12.133845 14.168263 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 0.822095 -16.376138 3.174007 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 2.617363 -16.950464 3.308997 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -0.160451 -17.617493 2.142158 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -12.838503 4.138816 -17.799062 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -13.714532 3.967748 -16.133416 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -14.112029 4.507719 18.140333 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 18.229383 -17.703597 -6.744852 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 16.955842 -16.761024 -7.774762 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 18.402242 -16.882653 -5.051561 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -7.802437 5.048381 0.215873 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -9.029412 4.535609 1.558506 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -7.702403 3.692816 -1.096950 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 2.439187 -14.951451 -7.663055 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 3.221223 -13.614653 -6.580253 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 2.952296 -16.655931 -7.028598 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 4.523521 -10.004613 4.189275 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 5.758523 -8.979676 3.191608 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 5.265669 -11.703418 4.555805 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -17.235275 -6.170269 1.848693 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -16.090205 -6.540563 3.305662 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -18.209316 -4.589275 2.199072 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -3.737071 8.328078 -14.793955 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -5.362442 8.608354 -13.871631 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -2.598780 7.241011 -13.748181 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 17.278597 4.167583 9.121774 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 17.606457 4.893777 7.408235 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -18.404553 4.167133 10.122881 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -9.561906 -13.560771 -3.302134 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -9.612536 -14.919951 -4.614054 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -9.380257 -11.878881 -4.144338 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 14.843239 17.351754 4.932557 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 16.668851 17.011012 4.583134 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 14.569308 -18.071120 5.091037 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -5.730715 -16.059709 6.541797 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -6.308992 -14.519658 7.471798 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.424550 -15.571869 5.266255 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -5.515366 -2.493040 15.761760 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -5.520259 -1.910772 13.963982 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -3.969058 -3.530539 16.083610 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 8.025856 4.961553 -9.382628 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 7.610683 3.451218 -10.439784 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 9.874900 4.968426 -8.992683 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 7.946476 -15.232049 -4.191579 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 9.315874 -16.507366 -4.454984 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 8.499278 -13.562389 -4.882744 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 12.120821 -0.296143 -12.511385 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 12.769998 1.121949 -13.578459 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 13.441442 -1.641450 -12.380342 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 6.738671 3.294562 -1.161628 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 5.386447 4.251914 -2.070490 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 8.265872 3.159562 -2.266390 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 14.369680 -4.236630 7.418632 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 15.630000 -3.284478 8.455969 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 15.263055 -5.158236 6.031700 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -17.308499 -12.858224 -1.351674 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -15.862042 -13.158462 -2.530098 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -18.376075 -14.414532 -1.255491 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 9.137574 11.001562 -9.058848 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 9.667546 12.786945 -9.379162 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 9.198557 10.649703 -7.203171 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -0.460095 -18.094507 16.638105 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 0.458740 18.493436 18.134647 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -0.548089 17.876643 15.283585 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -11.709212 17.171059 -0.311228 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -9.917407 16.987253 0.260361 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -11.913077 16.371988 -2.011521 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 14.592913 5.920030 -13.065198 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 15.944555 4.599559 -13.087238 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 14.343705 6.595509 -14.812391 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.753576 17.704109 -14.499311 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -3.077910 18.339146 -15.099261 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -6.112450 -18.388553 -15.047655 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -15.693618 8.207483 4.658165 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -14.299748 7.104915 4.015878 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -17.261688 7.176186 4.878738 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -2.802158 2.850718 -13.903620 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -2.781074 2.419530 -15.743374 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -3.014104 1.270771 -12.888773 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 2.830239 9.128384 10.873864 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 1.607911 9.725750 9.562324 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 4.306121 8.303232 10.030088 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -7.744786 11.718041 16.170487 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -6.711260 10.753789 17.424724 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -7.031573 11.464643 14.438961 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -16.767604 13.019565 14.478277 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -15.909468 13.375470 12.832677 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -17.851479 11.481447 14.303719 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -11.243814 0.536690 11.050412 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -10.324900 1.129198 9.509115 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -12.767477 -0.454326 10.533301 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 10.509821 -16.706810 -8.858528 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 9.971404 -14.961260 -8.374556 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 12.133036 -16.620810 -9.822292 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 7.937753 1.096463 12.487545 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 6.733332 -0.263823 11.967876 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 9.675152 0.664169 11.882866 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 10.320036 -10.509655 15.043239 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 9.564248 -11.039274 16.692283 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 10.427894 -12.003618 13.891061 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -15.154511 -7.498036 -12.823381 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -13.356291 -7.493628 -13.404288 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -15.861282 -9.244005 -12.975461 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 9.415158 -18.425956 12.555762 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 8.603220 17.254339 11.977995 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 11.179076 -18.334866 11.883924 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 5.141195 -3.064387 14.694427 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 5.522362 -4.016738 13.107354 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 4.211939 -4.188682 15.895889 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -17.786930 11.414681 -9.842778 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 18.370897 9.921136 -10.103173 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 18.456666 12.990159 -9.792629 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -10.225943 -2.155839 -11.051511 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -8.816759 -3.250342 -10.429155 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -11.881785 -2.910150 -10.541344 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -16.414048 17.601474 10.149500 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -17.916718 16.708524 9.431385 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -15.861681 16.731187 11.733342 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.124656 -8.290578 8.006048 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.124238 -9.852805 9.069304 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -5.443220 -8.444370 6.661132 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 4.806568 15.884019 9.597996 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 5.566283 14.482062 10.612103 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 3.677628 16.920783 10.703292 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -18.414587 1.058689 -14.351245 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -16.904760 2.142607 -14.009778 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 18.537629 -0.046047 -12.854824 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -6.451996 17.312845 -6.790580 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -6.211488 18.159741 -8.462700 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -7.882129 18.134517 -5.868280 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -2.606546 8.926645 5.457399 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -1.279766 8.800492 4.117696 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -3.506185 10.580934 5.299132 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -14.466271 2.402093 -3.892414 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -15.395782 3.541921 -2.705880 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -15.538591 2.064586 -5.411389 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -15.617273 -5.947475 8.690567 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -16.030515 -4.683025 7.348380 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -17.046120 -7.172008 8.863704 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -1.362273 13.864728 -15.347277 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -1.129317 13.992116 -17.218257 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -2.549894 15.215253 -14.767013 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 2.186124 -5.314813 1.485960 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 0.975008 -4.378463 0.378026 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 3.218746 -6.496321 0.432965 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 3.200512 0.240103 -14.980861 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 1.739404 0.522173 -13.816100 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 4.646260 1.337503 -14.454944 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 14.030120 7.773181 12.503492 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 15.134510 8.074482 14.007022 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 14.859508 6.524495 11.352855 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -6.282948 -16.834327 16.514436 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -7.189850 -16.723929 18.168645 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -5.691725 -18.607672 16.237368 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -16.372483 16.642415 18.272858 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -15.375611 17.034628 16.716105 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -15.636227 17.573230 -17.542484 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 3.994407 17.055963 -4.408038 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 3.208602 16.259549 -2.885113 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 5.080839 18.505835 -3.870821 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -11.551129 -1.430065 16.553916 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -9.850785 -1.033846 15.830795 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -11.734568 -3.301306 16.743308 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -0.636465 -0.592679 -18.291916 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -1.193158 1.009427 -17.458598 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -0.872190 -2.038480 -17.098115 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 8.877533 -6.842821 -17.125815 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 7.709434 -5.951917 -15.937158 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 10.320344 -7.582369 -16.155029 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -5.531846 -12.201676 -13.181734 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.683716 -11.134750 -11.872764 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -6.387597 -11.086993 -14.445155 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 11.776271 12.998757 1.458315 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 11.366323 14.487226 2.548025 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 12.564795 11.643784 2.513464 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -16.124277 6.813523 -13.541944 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -17.132631 5.646099 -12.450427 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -14.887990 5.811974 -14.561532 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -3.324145 -13.503783 -4.786172 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -3.805508 -12.240410 -3.465852 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -1.627823 -13.061895 -5.492068 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -7.069505 11.917259 6.816696 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -7.758539 12.589913 8.442684 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -6.935867 13.322271 5.560052 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -18.365007 3.934325 2.950395 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -18.606950 2.721999 1.521129 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 17.784273 3.455173 4.382018 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 2.407020 -2.781630 7.281478 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 1.882160 -1.981380 5.652005 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 2.343325 -1.495183 8.664251 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 9.132485 15.778461 5.268681 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 10.073886 16.346311 3.731680 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 7.748639 17.007652 5.649635 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -7.749986 -0.588602 -3.637574 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -7.879574 1.049947 -4.570004 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -6.848405 -0.311854 -2.000007 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -2.688774 -3.904718 -11.577131 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -3.126389 -4.602286 -9.876262 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -1.313806 -4.945476 -12.350016 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 4.883326 6.764360 -14.041655 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 4.405987 4.965715 -13.712883 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 6.059288 7.361426 -12.688254 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 4.001068 -11.376631 -3.759646 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 3.138982 -10.058166 -4.803448 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 5.778514 -11.594919 -4.363049 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -0.213583 6.726909 -2.645985 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 0.291296 5.038208 -3.327492 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 0.530129 8.089177 -3.724032 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 3.940937 -12.363340 -17.583631 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 2.655101 -13.402913 -18.498497 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 5.472864 -12.156604 18.615301 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -14.920006 -3.189863 -15.661143 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -16.798953 -3.256076 -15.851512 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -14.117530 -3.077160 -17.368303 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -0.769689 -5.568002 -3.191084 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 0.254110 -6.942912 -2.395768 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -0.644920 -4.001911 -2.140916 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -9.928409 -15.134745 -9.992129 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -8.347793 -15.977103 -9.389511 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -10.177524 -13.515440 -9.050395 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -0.414487 15.826005 4.365991 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 0.967889 16.940731 3.719860 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -0.989623 14.671116 2.985227 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 11.680873 -15.801270 -14.963466 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 13.001125 -15.658633 -13.618973 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 10.649877 -14.218095 -15.004320 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 6.903430 -14.240487 9.853304 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 5.720057 -14.965807 8.570883 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 7.630536 -15.635947 10.899763 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 9.496290 14.504020 -4.589429 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 8.140094 15.301721 -5.636074 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 10.996719 14.135242 -5.677444 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -11.583142 8.451815 -8.928336 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -11.707602 10.012117 -7.869547 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -9.922990 7.606456 -8.611603 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -1.593689 14.541535 -2.426456 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -2.414943 15.801865 -3.570210 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -2.571042 12.924653 -2.465681 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 0.260606 5.480206 15.102156 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 0.205455 5.731343 13.230005 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 1.523958 6.664015 15.859523 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 18.511648 11.015163 -16.706080 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 17.237473 12.395513 -16.911441 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -17.582437 11.034855 -18.172445 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.220909 3.636525 9.700994 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -3.110533 4.571004 8.490672 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -5.553565 2.702356 8.740565 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 14.274050 -14.668755 14.073110 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 14.916597 -13.535861 15.442324 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 15.642922 -14.961527 12.803647 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 2.814921 2.609914 3.562090 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 4.395819 1.579473 3.461993 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 1.933970 2.254791 5.195760 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 18.602695 13.461007 7.979403 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 18.153395 11.640902 7.741885 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 17.445165 14.536044 6.942345 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.972087 18.470962 10.937153 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -5.219958 -17.635933 12.393019 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -3.391325 -18.349800 10.012013 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -3.193590 -1.867025 6.036101 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -3.405664 -3.550752 6.867457 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -3.102974 -0.519085 7.357431 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 0.682832 16.501194 -10.606628 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 1.581238 15.291522 -11.747078 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -0.094558 15.552482 -9.169036 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 11.422296 10.613537 -15.203227 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 9.861267 9.561372 -15.368145 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 11.797320 11.447615 -16.856930 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 8.168430 18.395393 -17.942819 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 7.035947 -17.677396 -17.039005 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 8.521452 16.912072 -16.826486 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -5.570425 13.815346 0.689304 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -5.987021 15.657694 0.632149 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.659250 13.326248 -0.892344 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 6.713433 6.403927 7.963470 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 5.950343 6.989005 6.336681 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 8.064436 5.132422 7.604124 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -12.523920 6.468744 13.656769 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -13.905227 5.361442 12.995756 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -11.445342 5.482897 14.855035 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 14.740189 -8.958385 -0.739446 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 15.757547 -7.717322 0.258458 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 12.940349 -8.902959 -0.166232 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 17.730522 -13.445825 10.139093 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 16.566656 -13.421408 11.627679 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 16.719492 -13.617408 8.551818 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 4.865697 10.378862 17.045413 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 6.070101 9.669266 18.317006 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 3.152398 10.545473 17.825101 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -7.369911 9.432067 -3.517559 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -5.614240 9.144445 -4.154710 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -8.274347 10.618715 -4.677271 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -2.709846 10.579509 12.770701 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -2.430787 11.712504 14.257145 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -1.078884 9.752559 12.294065 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -14.568197 0.886070 1.301428 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -15.391523 2.348164 0.432245 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -15.715745 0.228033 2.650944 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 14.267298 -6.993867 -11.591724 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 15.479548 -5.684508 -12.213891 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 14.451764 -7.184669 -9.720725 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 15.233451 -10.475523 -17.512857 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 16.047027 -9.175038 -16.409276 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 16.567843 -11.428389 -18.452276 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -11.667025 9.404738 -0.387039 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -11.573630 9.896188 1.435272 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -12.110380 7.572828 -0.523448 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -8.392005 -11.333477 4.433186 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -7.745054 -12.155531 6.006954 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -7.413842 -11.965132 2.944807 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -16.725386 -15.979057 4.727913 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -17.157912 -16.534831 6.481509 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -17.910488 -16.790319 3.499722 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 14.732517 -12.688936 -9.736534 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 15.357874 -12.670236 -7.953379 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 15.646057 -11.372464 -10.738238 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 2.687387 -9.130671 -8.240716 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 3.070142 -8.032126 -9.729930 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 3.671793 -8.528515 -6.744245 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 10.126262 2.126116 -17.621159 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 10.318568 3.609968 -16.466922 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 8.392123 2.132766 -18.372014 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -12.979756 -8.123262 -0.250387 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -14.720864 -7.713025 0.358965 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -11.832514 -8.358565 1.232697 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.476000 3.299804 15.589434 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -3.980170 4.653643 16.811047 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.545972 1.637574 16.485629 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -7.817612 -7.868848 -15.858457 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -8.860117 -6.842216 -14.662514 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -8.810275 -9.372522 -16.428234 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -7.288273 -7.378088 14.145851 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -7.656683 -9.173870 13.687044 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -5.842400 -7.322439 15.361344 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 5.245186 14.427040 -12.914426 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 3.599556 15.286168 -13.267786 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 6.443977 15.660036 -12.131044 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -18.273478 16.896982 -0.143738 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 17.825788 16.079657 -1.366406 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -16.932384 17.828772 -1.094686 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 14.022384 -3.906873 -17.642506 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 15.486612 -4.871559 -16.937887 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 14.311285 -3.577140 17.805236 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -10.327412 8.591551 -14.057132 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -10.636068 10.386005 -13.551434 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -11.930363 7.605035 -13.888627 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 6.328999 -16.757553 4.841849 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 7.578728 -18.160249 4.637666 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 6.939271 -15.558416 6.168765 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -10.854861 16.771544 18.191184 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -10.491529 17.764576 -17.528542 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -11.178775 17.956374 16.755106 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -16.696974 -2.435485 -4.955000 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -16.742112 -4.300149 -5.258393 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -16.425040 -1.536890 -6.595014 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -17.462007 8.109595 -2.292599 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -17.588441 8.562381 -4.122918 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -18.157596 9.520361 -1.245239 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -0.178898 3.056241 -9.391311 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 0.018703 4.159128 -10.913040 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -1.669057 3.634677 -8.383394 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 15.603559 -1.839886 14.486217 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 14.188763 -2.226305 13.294541 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 15.314057 -2.742010 16.121280 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -10.632191 -14.152905 17.092191 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -12.037697 -13.088468 17.772328 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -10.365310 -13.751252 15.265032 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -9.258416 16.501680 -11.900157 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -10.277859 15.012406 -12.460389 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -9.365745 17.864995 -13.204350 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 16.447158 -1.521838 -8.305053 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 17.687423 -2.030023 -9.637176 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 16.200834 0.351088 -8.355360 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -15.019084 0.817127 -9.807845 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -16.262732 2.147948 -10.311151 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -13.286625 1.568539 -9.736893 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -13.155325 3.233165 5.665843 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -13.604140 2.535652 3.967871 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -11.374857 2.762555 6.089548 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 15.671797 8.033315 2.378077 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 17.486116 8.493811 2.637417 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 14.643423 9.607286 2.188014 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 14.201560 -17.755927 -2.322007 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 13.431319 18.399498 -1.018247 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 12.949726 -16.433911 -2.828215 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 15.206422 -1.303051 -1.824073 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 13.780051 -1.668367 -3.008589 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 16.429557 -0.126360 -2.654980 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 9.366891 10.108757 12.555830 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 10.487458 10.435771 14.041916 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 7.563650 10.369532 13.057210 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -16.734003 -0.955642 15.734905 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -16.160639 0.037420 14.232858 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -16.703414 -2.799062 15.320263 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 1.013235 -13.865576 8.846961 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -0.735366 -13.862598 8.130407 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 2.252393 -13.437544 7.485952 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -17.405043 7.511344 11.969476 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -17.664175 8.911313 10.726898 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -16.788816 5.971440 11.063925 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 12.030529 4.402427 4.244839 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 10.488785 3.644182 5.031702 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 13.526525 3.306061 4.606840 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 1.282848 -14.859264 -13.226815 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 1.627717 -14.692785 -11.376297 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 2.681170 -14.046070 -14.203786 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -9.073571 3.549735 -12.302552 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -8.141244 5.186219 -12.148443 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -9.554070 2.934089 -10.581750 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 8.047869 -0.989546 4.912972 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 9.299862 -1.927780 5.972829 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 6.702715 -0.261944 6.023026 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 8.216170 9.429822 0.392931 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 8.200472 8.490050 -1.246473 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 7.834347 8.235869 1.807056 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -16.777795 -9.954361 -18.160869 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -18.430922 -10.587140 -17.499183 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -15.363606 -10.812461 -17.247198 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 5.650374 -2.261938 -8.726203 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 4.181320 -1.081806 -8.868451 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 7.189461 -1.292824 -8.213273 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 4.808055 11.353476 4.797871 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 3.632195 11.091326 6.253788 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 4.575938 9.960595 3.542055 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 9.741780 -9.163943 8.868662 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 9.945158 -11.027247 8.628240 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 11.040022 -8.251077 7.842842 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 6.706882 -13.260363 -11.137817 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 6.683922 -14.913853 -12.052424 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 5.298881 -12.170636 -11.771140 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -3.010619 2.454053 -2.441760 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -2.384324 1.227353 -3.735603 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -1.538407 3.265919 -1.578900 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -6.206951 12.291907 -11.613125 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -5.495131 13.626859 -12.745504 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.809697 11.180404 -10.994007 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -13.579056 11.954731 -17.112740 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -12.526760 10.671629 -16.208646 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -13.910690 13.419019 -15.965160 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 0.524767 -1.523554 12.916288 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -0.207704 -3.113216 12.203878 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 2.307647 -1.838864 13.457567 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.625267 -5.506717 0.522685 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -3.343218 -6.227630 -0.663781 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -6.318987 -5.488717 -0.315201 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -12.635584 -9.239419 15.700412 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -12.465911 -7.763054 16.867726 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -13.218030 -8.638940 14.005938 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 16.224873 5.957518 -7.621968 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 17.011653 4.429779 -8.408134 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 17.254073 6.500452 -6.132998 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -14.110817 17.225175 -6.136846 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -12.824488 15.963153 -6.705818 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -15.386352 16.371289 -5.034597 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -8.161470 -1.421259 -15.785893 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -9.166786 -1.248979 -17.376720 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -8.772927 -0.163425 -14.515051 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 1.107208 2.659869 9.239194 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 1.197002 3.482376 7.540228 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 2.717906 1.730354 9.574917 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -12.795623 12.815883 5.012398 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -11.732338 13.370604 3.551995 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -14.586936 12.612427 4.445942 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 16.352840 -6.071584 -5.808247 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 15.246802 -4.689093 -5.147593 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 16.449633 -5.954975 -7.691888 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -15.020545 -16.384861 -15.274422 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -13.811337 -15.449203 -14.163824 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -16.013422 -17.609929 -14.233043 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 4.437171 -9.233200 15.440508 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 5.723141 -7.990259 16.050791 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 2.763917 -8.372923 15.263866 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 10.995594 -1.715348 -7.652593 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 11.617067 -2.466380 -6.033708 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 12.280330 -1.993712 -9.010176 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -9.512762 13.252638 -6.251900 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -10.698375 11.823616 -5.900783 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -10.068648 14.782604 -5.292080 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 9.050514 -11.571838 2.418063 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 8.304742 -10.310573 1.224711 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 10.339355 -10.722191 3.508042 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 5.000060 -7.615899 -13.348636 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 6.437174 -7.587929 -14.575414 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 3.596950 -6.528885 -13.997283 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 4.999554 -16.336514 15.578439 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 3.174594 -16.654207 15.204733 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 6.012627 -16.549732 13.997526 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 2.214576 0.373754 -5.004171 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 1.005043 1.554319 -4.158972 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 1.258044 -0.820610 -6.113047 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -16.287980 -7.923334 -6.899936 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -16.995995 -9.055704 -8.236917 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -17.414718 -7.958427 -5.383263 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 12.492894 -12.595514 -4.107378 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 13.134124 -14.237603 -3.426618 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 13.886063 -11.706576 -5.023860 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 0.956158 -13.309660 14.038091 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 0.818816 -13.588216 12.174062 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 0.157121 -11.657501 14.488625 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 10.948478 -17.293959 1.685696 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 9.949314 -18.282048 0.422203 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 12.141273 -16.139964 0.782040 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -8.626823 -5.585023 3.779928 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -9.666148 -7.045233 4.378807 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -9.643660 -3.996750 3.900325 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -2.883801 -13.672569 -17.668573 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.202006 -13.493886 -16.326381 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -3.138370 -12.338912 18.302954 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 4.656091 6.531765 -5.298741 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 5.367136 8.180653 -4.709972 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 4.212194 5.466893 -3.802055 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -1.348227 -9.043931 -12.039360 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -2.556703 -10.021076 -10.964263 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -2.277137 -8.281662 -13.497832 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 0.452982 5.551552 -16.919682 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -1.134631 4.970754 -16.075157 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 0.033008 6.853978 -18.222897 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 0.380372 13.939710 15.566859 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -0.585906 15.225487 14.574817 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -0.124563 12.205614 15.010966 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -18.142694 12.760098 2.906811 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -18.205270 12.481450 1.038788 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 17.408323 12.567699 3.630816 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -7.654504 4.314676 5.635065 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -8.802210 5.475729 6.586795 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -6.776452 5.278651 4.267277 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 7.880840 -1.491663 -3.275689 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 8.436161 -0.206628 -4.545088 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 8.529164 -3.194176 -3.777874 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -10.790149 7.869477 7.747703 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -9.980666 8.193913 6.071237 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -9.837478 8.789428 9.095728 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 18.412726 -16.094350 -11.714484 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -17.705099 -15.209574 -12.907718 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 16.641675 -15.508300 -12.016132 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -1.514391 -9.079992 3.504176 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -0.523859 -7.876227 4.572287 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -2.106485 -8.195886 1.942495 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 15.727469 -15.252762 2.177545 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 16.602504 -15.523346 3.830471 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 16.919742 -15.638621 0.763100 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 11.850259 0.619367 8.922504 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 12.936143 -0.145199 7.578121 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 12.878535 1.823947 9.953378 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 0.083928 -6.772251 14.244737 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 1.392928 -7.991467 14.853914 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -0.960446 -7.589828 12.898662 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 14.305066 17.618151 -12.603921 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 15.120201 -18.024518 -13.058202 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 15.259236 16.812587 -11.185580 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -14.486102 11.282869 -5.742764 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -12.626326 10.951556 -5.793025 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -14.930312 12.579372 -7.043848 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -16.834567 -0.488379 9.422103 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -17.547160 -2.111179 8.766513 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -15.063111 -0.280545 8.797752 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -11.525961 -15.796642 4.009368 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -12.275410 -17.482646 3.600985 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -10.669830 -15.878796 5.692031 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 13.710229 14.854969 -17.465697 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 11.946231 15.528401 -17.542278 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 14.932967 16.248861 -17.830448 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 3.825178 1.619792 16.242498 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 3.683384 3.239711 17.205214 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 5.578394 0.936002 16.414921 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 14.894859 13.887355 -2.540444 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 13.431741 12.699228 -2.403679 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 14.389732 15.586565 -1.885771 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 14.186561 4.326279 -0.808026 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 12.367817 3.875637 -1.053297 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 15.183018 3.764712 -2.312280 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -10.740332 -5.278761 10.061773 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -9.474405 -4.101894 9.297914 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -12.108760 -5.632338 8.807401 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -8.189353 -14.962638 11.936361 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -7.210454 -14.517944 13.490411 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -9.313738 -13.518649 11.465490 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.943138 7.018972 -8.947676 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -6.176636 8.117256 -8.029354 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -5.746636 5.351623 -9.328994 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -13.860587 -9.904773 5.100341 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -13.869350 -8.518031 6.384062 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -14.617224 -9.274749 3.487382 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 14.749261 -7.950359 11.198406 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 14.909077 -7.885459 9.316567 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 15.687410 -6.497820 11.960683 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -0.492997 13.491174 8.945580 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -1.635957 12.375138 7.936041 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 1.237464 12.733993 9.002515 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 6.549606 17.185175 0.090622 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 7.258742 18.370544 -1.198988 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 4.684765 17.454308 0.235532 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 11.934303 -5.288710 -3.324087 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 12.774562 -3.677995 -3.844304 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 12.553830 -6.702830 -4.413818 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -12.096039 12.619967 10.100068 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -12.693689 13.838540 11.414968 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -13.545842 12.126919 8.992804 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.436489 15.627315 17.822328 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.931121 14.270301 16.603757 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -2.566601 15.889991 17.747588 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -1.384066 -18.361169 -5.324001 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -2.033791 -17.138159 -4.038246 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -0.173809 -17.479496 -6.476823 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -9.998121 5.205687 -5.205081 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -9.291260 3.941640 -6.418999 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -11.014709 4.312278 -3.886205 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 4.452006 -14.926125 -0.119143 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 5.607859 -15.381133 1.304947 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 3.576503 -13.298636 0.275628 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -12.040042 -5.060496 -4.393551 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -13.460880 -4.005843 -3.730234 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -10.566007 -3.949163 -4.797563 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -15.785831 -15.933870 14.097999 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -16.228702 -17.512755 15.037174 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -16.340615 -14.429501 15.098076 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 17.654619 -0.968265 5.098738 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 17.495289 -2.845100 5.250944 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -18.221376 -0.364245 6.202529 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 10.965818 0.666355 0.917645 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 12.419068 0.563605 2.121210 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 9.355401 0.319575 1.843583 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -7.715973 6.775159 11.756937 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -9.330447 6.197839 10.962432 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -7.040651 8.260429 10.803532 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -8.389668 6.503453 17.302992 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -9.357296 4.913004 17.627390 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -6.761370 6.085171 16.440001 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 14.074195 9.590354 17.793903 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 13.736022 10.287539 -17.768456 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 14.920973 10.907898 16.736495 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -3.192021 -16.782484 -9.935394 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -2.005122 -15.715435 -8.923595 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -3.638309 -18.333556 -8.952504 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 6.252735 15.251265 15.420343 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 4.606814 16.172550 15.305293 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 7.532919 16.109881 14.327195 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 1.265682 -18.242127 11.589080 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 2.356247 -18.546553 10.076116 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 1.880748 17.989021 13.031381 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -11.173270 -12.749859 -14.968158 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -12.441643 -13.616554 -16.068674 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -10.920574 -13.753769 -13.387217 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 7.204626 -2.964799 -14.143139 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 5.827660 -3.791509 -15.138921 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 6.443443 -1.875336 -12.799735 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -8.962788 16.320230 4.186187 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -8.089766 15.285569 2.867712 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -10.216385 15.244029 5.103438 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 12.624805 15.925673 9.697577 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 12.988692 15.096372 11.356164 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 14.251834 16.358070 8.839164 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 2.810153 11.905925 -8.534901 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 3.425656 10.546117 -7.375960 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 3.835337 11.892372 -10.122314 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -7.952945 0.258437 1.972961 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -8.657663 1.547659 0.784541 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -6.787843 -0.894645 1.032747 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 2.998491 18.479568 -16.717885 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 2.303334 -17.322496 -15.776603 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 1.576141 17.486717 -17.467710 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -15.708392 5.605532 -7.957198 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -17.220409 6.202444 -6.993578 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -15.078465 3.990986 -7.203870 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -2.372496 5.283279 1.815539 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -2.089404 3.491936 1.284496 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.211323 5.697315 1.680050 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -2.789614 -1.571574 -5.814821 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -3.128769 -2.869124 -4.483506 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -1.190144 -0.652254 -5.405416 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -16.286979 7.743474 17.084335 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -15.752262 9.525824 17.413537 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -17.258918 7.666235 15.465562 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -6.311237 -1.230805 10.849415 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -6.884618 -3.029310 10.761762 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -7.173546 -0.364307 12.290478 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -3.538992 18.544274 1.285643 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -4.216374 16.941296 0.548975 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom -2.457056 18.142013 2.781860 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 3.373543 7.513268 1.698055 O 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 2.742488 8.418994 0.164270 H 0.000000 0.000000 99.999999 99.999999 99.999999 -atom 4.915421 8.386134 2.355156 H 0.000000 0.000000 99.999999 99.999999 99.999999 -energy 99.999999 -charge 0.0 -end diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/test_water.xyz b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/test_water.xyz deleted file mode 100644 index 3c5fc446f6..0000000000 --- a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/test_water.xyz +++ /dev/null @@ -1,20 +0,0 @@ - 18 - 5.6465 - 1 2 0.0 -1.600732 1.490781 -0.275754 - 2 1 0.0 -1.277518 2.319882 -0.731960 - 3 1 0.0 -1.647985 1.649802 0.710390 - 4 2 0.0 2.740434 -2.304142 2.071012 - 5 1 0.0 2.371580 -1.629880 2.710792 - 6 1 0.0 2.042891 -2.537110 1.393399 - 7 2 0.0 0.499379 0.298025 1.302547 - 8 1 0.0 -0.356883 0.561037 0.857981 - 9 1 0.0 0.312095 -0.383911 2.009575 - 10 2 0.0 -0.642215 -0.959652 -1.908036 - 11 1 0.0 -0.606823 -0.543719 -0.999329 - 12 1 0.0 0.033734 -1.694407 -1.964850 - 13 2 0.0 2.297569 -0.302917 -1.344200 - 14 1 0.0 1.925404 -0.329823 -2.271977 - 15 1 0.0 1.563621 -0.098605 -0.696452 - 16 2 0.0 0.575178 2.127069 -2.083820 - 17 1 0.0 0.532673 1.184612 -1.752204 - 18 1 0.0 1.517092 2.349803 -2.335193 diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/water.data b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/water.data deleted file mode 100644 index dbc80fc733..0000000000 --- a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/water.data +++ /dev/null @@ -1,785 +0,0 @@ -LAMMPS data file via BUILD_WATER.f - -768 atoms -2 atom types - - 0.0 19.7309 xlo xhi - 0.0 19.7309 ylo yhi - 0.0 19.7309 zlo zhi - 0.0 0.0 0.0 xy xz yz - -Masses - -1 1.00794 -2 15.9994 - -Atoms # atomic - - 1 2 0.0 8.146092 8.175816 9.503143 - 2 1 0.0 8.695513 7.381915 9.763635 - 3 1 0.0 7.445590 7.895530 8.846838 - 4 2 0.0 -0.648941 -2.340617 -6.986901 - 5 1 0.0 -1.261110 -3.117675 -7.133292 - 6 1 0.0 0.047713 -2.587406 -6.313277 - 7 2 0.0 1.457827 9.545324 1.240768 - 8 1 0.0 1.750316 9.523045 2.196777 - 9 1 0.0 1.719245 8.690652 0.792219 -10 2 0.0 3.050964 6.967016 9.109649 -11 1 0.0 3.119442 7.771068 9.700252 -12 1 0.0 3.453080 6.177573 9.573420 -13 2 0.0 5.411645 8.246592 1.238461 -14 1 0.0 5.042420 8.839551 0.522869 -15 1 0.0 4.748851 7.528694 1.451360 -16 2 0.0 -0.312447 4.555391 -4.768318 -17 1 0.0 0.555938 4.273801 -4.360133 -18 1 0.0 -0.136922 5.192778 -5.518603 -19 2 0.0 -2.746843 1.568327 -4.415606 -20 1 0.0 -1.894341 2.090891 -4.428560 -21 1 0.0 -2.702711 0.841498 -5.101005 -22 2 0.0 7.830666 -8.864947 -0.826576 -23 1 0.0 7.829396 -9.598479 -0.146923 -24 1 0.0 8.691264 -8.358901 -0.769222 -25 2 0.0 5.859306 -0.348997 3.613676 -26 1 0.0 5.903731 -1.320701 3.381689 -27 1 0.0 6.244709 0.190386 2.864989 -28 2 0.0 0.216545 3.043623 7.834498 -29 1 0.0 1.062774 2.566764 7.596799 -30 1 0.0 -0.316154 3.210819 7.004873 -31 2 0.0 7.317199 2.132506 -7.458793 -32 1 0.0 8.268678 2.438977 -7.486438 -33 1 0.0 6.908322 2.393222 -6.584238 -34 2 0.0 -4.489069 9.737456 -5.378497 -35 1 0.0 -3.915846 8.975169 -5.679051 -36 1 0.0 -3.915952 -9.292732 -4.953524 -37 2 0.0 -1.601990 -9.056354 5.986024 -38 1 0.0 -1.063218 -8.271736 5.679266 -39 1 0.0 -1.114855 -9.528398 6.720784 -40 2 0.0 -5.639013 2.992153 3.547275 -41 1 0.0 -5.043844 2.958397 2.744383 -42 1 0.0 -6.022792 2.084292 3.716097 -43 2 0.0 -0.552248 -4.307806 0.651525 -44 1 0.0 -0.568731 -5.269545 0.378054 -45 1 0.0 -1.322177 -4.121591 1.261880 -46 2 0.0 -4.070723 -1.892089 8.339834 -47 1 0.0 -4.406641 -2.708358 8.809796 -48 1 0.0 -3.617193 -1.291351 8.998183 -49 2 0.0 3.665194 -7.341317 -6.939547 -50 1 0.0 4.309453 -8.050832 -6.654031 -51 1 0.0 3.734576 -7.206284 -7.927956 -52 2 0.0 2.374664 -6.849559 -2.935218 -53 1 0.0 3.180464 -7.423653 -3.080486 -54 1 0.0 1.766832 -6.922032 -3.725969 -55 2 0.0 -4.552459 -6.461823 -6.117266 -56 1 0.0 -3.664306 -6.284179 -6.541091 -57 1 0.0 -4.455275 -7.179941 -5.428164 -58 2 0.0 -2.121390 -1.693805 2.414748 -59 1 0.0 -2.037666 -2.684947 2.311654 -60 1 0.0 -1.412169 -1.241366 1.874097 -61 2 0.0 1.988704 -9.356247 8.570822 -62 1 0.0 1.230994 -8.762854 8.842412 -63 1 0.0 1.658850 9.435420 8.475315 -64 2 0.0 -3.409299 6.436516 -4.652317 -65 1 0.0 -3.012075 5.959257 -3.868457 -66 1 0.0 -3.026182 7.358389 -4.710395 -67 2 0.0 -6.399535 5.640999 -7.697066 -68 1 0.0 -5.903897 4.799105 -7.910508 -69 1 0.0 -6.853846 5.978466 -8.521516 -70 2 0.0 -7.254331 -3.300686 -3.255012 -71 1 0.0 -7.802127 -2.465167 -3.297771 -72 1 0.0 -6.508803 -3.177302 -2.600059 -73 2 0.0 0.674346 -2.989249 5.966171 -74 1 0.0 1.260206 -2.248103 6.293997 -75 1 0.0 0.091964 -2.651540 5.226722 -76 2 0.0 -9.629974 4.871715 6.989957 -77 1 0.0 -9.595904 5.032189 7.976408 -78 1 0.0 -8.777844 4.441000 6.692702 -79 2 0.0 8.815069 4.809842 -7.012005 -80 1 0.0 9.489868 5.023925 -7.718273 -81 1 0.0 8.689892 5.604986 -6.418645 -82 2 0.0 -8.236796 2.863286 9.359241 -83 1 0.0 -8.261452 2.078400 -9.752465 -84 1 0.0 -7.780286 3.629863 9.810858 -85 2 0.0 -2.442904 -7.880466 -2.565553 -86 1 0.0 -1.699702 -7.233648 -2.736657 -87 1 0.0 -2.269993 -8.727442 -3.068279 -88 2 0.0 0.784306 1.886938 -1.544831 -89 1 0.0 0.370614 1.166947 -0.987631 -90 1 0.0 1.524116 1.499243 -2.094717 -91 2 0.0 -5.122708 -9.596547 9.805119 -92 1 0.0 -4.654734 9.400495 9.312659 -93 1 0.0 -4.466814 -9.113090 -9.346020 -94 2 0.0 3.646996 5.375810 -8.345535 -95 1 0.0 3.740407 6.115227 -7.678799 -96 1 0.0 2.736378 4.969945 -8.267765 -97 2 0.0 -4.525966 -4.803608 -1.527062 -98 1 0.0 -3.564429 -4.755876 -1.256565 -99 1 0.0 -4.995770 -5.487300 -0.968627 -100 2 0.0 -7.888477 0.962955 -6.906463 -101 1 0.0 -7.669991 1.057944 -7.877669 -102 1 0.0 -8.651010 0.325305 -6.797175 -103 2 0.0 -2.791735 4.221761 5.851349 -104 1 0.0 -2.395400 3.700634 6.607223 -105 1 0.0 -2.064496 4.699226 5.358246 -106 2 0.0 6.380223 7.145988 -2.043507 -107 1 0.0 6.604816 7.877112 -2.687724 -108 1 0.0 6.396842 7.506680 -1.110970 -109 2 0.0 6.324263 5.470732 6.300853 -110 1 0.0 6.164663 6.117189 7.046924 -111 1 0.0 5.835940 5.777449 5.483868 -112 2 0.0 -7.303614 1.201642 -2.417690 -113 1 0.0 -6.510124 0.623206 -2.606863 -114 1 0.0 -7.036984 2.163521 -2.478502 -115 2 0.0 -7.418771 9.022069 5.400086 -116 1 0.0 -7.403966 8.757654 6.364381 -117 1 0.0 -6.782475 8.446205 4.886756 -118 2 0.0 -1.124527 5.892657 3.708795 -119 1 0.0 -0.759406 5.034448 4.069578 -120 1 0.0 -1.088008 6.595305 4.419395 -121 2 0.0 7.862676 2.667454 8.141660 -122 1 0.0 7.870703 3.485347 8.716975 -123 1 0.0 7.562431 2.911500 7.219546 -124 2 0.0 -3.432235 4.549089 -9.835016 -125 1 0.0 -4.155623 5.024928 9.395551 -126 1 0.0 -2.803984 4.120810 9.246318 -127 2 0.0 9.308164 -1.464703 -7.164929 -128 1 0.0 9.474730 -1.990145 -6.330564 -129 1 0.0 8.669044 -1.963108 -7.750692 -130 2 0.0 -5.772827 -0.029641 1.579903 -131 1 0.0 -4.848102 0.019179 1.202410 -132 1 0.0 -6.429013 -0.166263 0.837775 -133 2 0.0 2.786796 -3.213622 2.212127 -134 1 0.0 2.304196 -3.992386 2.612907 -135 1 0.0 2.335610 -2.364571 2.486978 -136 2 0.0 5.143558 9.806757 -3.222747 -137 1 0.0 5.881948 -9.404640 -2.792696 -138 1 0.0 4.790817 9.130821 -2.575688 -139 2 0.0 -7.871195 3.421956 0.726159 -140 1 0.0 -8.367353 4.277970 0.871309 -141 1 0.0 -7.472189 3.419329 -0.190785 -142 2 0.0 -8.083693 -3.677550 4.327839 -143 1 0.0 -7.628094 -3.315249 3.514716 -144 1 0.0 -9.058546 -3.795703 4.138893 -145 2 0.0 8.708323 7.472737 2.766567 -146 1 0.0 8.190471 8.123070 3.322351 -147 1 0.0 9.597398 7.304380 3.192244 -148 2 0.0 2.144425 -8.829829 -1.081773 -149 1 0.0 1.901563 -8.884327 -2.050302 -150 1 0.0 1.538740 -9.423827 -0.552328 -151 2 0.0 0.628307 -5.429599 9.688035 -152 1 0.0 1.422720 -6.036432 9.713742 -153 1 0.0 0.776660 -4.715086 9.004322 -154 2 0.0 -5.930370 8.612388 -2.524866 -155 1 0.0 -6.547238 8.853755 -3.274009 -156 1 0.0 -5.707887 9.433149 -1.998697 -157 2 0.0 -9.270072 1.916333 2.981610 -158 1 0.0 -9.537950 1.348799 2.203056 -159 1 0.0 9.727661 2.563692 3.190076 -160 2 0.0 1.707058 0.129196 7.489601 -161 1 0.0 2.415723 0.775503 7.772587 -162 1 0.0 2.104489 -0.554131 6.877136 -163 2 0.0 9.247027 -0.305438 -4.153472 -164 1 0.0 9.255133 -1.302845 -4.224973 -165 1 0.0 9.363782 -0.038893 -3.196747 -166 2 0.0 -8.621631 -9.299146 2.494840 -167 1 0.0 -8.487351 -9.292756 3.485763 -168 1 0.0 -9.572306 -9.069956 2.285821 -169 2 0.0 5.102113 -7.126110 -2.308541 -170 1 0.0 4.886138 -8.058325 -2.598937 -171 1 0.0 6.046700 -7.089003 -1.982384 -172 2 0.0 5.133104 -7.455012 9.613800 -173 1 0.0 4.963233 -7.664664 8.650894 -174 1 0.0 5.847991 -6.759138 9.682324 -175 2 0.0 -7.357778 -5.085727 0.653667 -176 1 0.0 -7.893148 -5.606131 1.318919 -177 1 0.0 -6.401376 -5.374653 0.696294 -178 2 0.0 -1.698588 7.899402 8.616415 -179 1 0.0 -2.695834 7.931060 8.549340 -180 1 0.0 -1.436120 7.480145 9.485515 -181 2 0.0 4.116086 -4.920753 8.459567 -182 1 0.0 4.811257 -5.167047 7.784232 -183 1 0.0 3.991872 -3.928505 8.463386 -184 2 0.0 -4.431477 8.026773 2.024374 -185 1 0.0 -3.589613 7.584588 2.333790 -186 1 0.0 -5.003937 8.243923 2.815029 -187 2 0.0 -4.413204 5.329754 0.238133 -188 1 0.0 -4.809559 5.499234 1.140451 -189 1 0.0 -5.123696 4.993958 -0.380285 -190 2 0.0 -5.358914 2.470083 -8.403967 -191 1 0.0 -4.605309 2.199592 -7.804874 -192 1 0.0 -5.021452 2.569208 -9.340073 -193 2 0.0 6.618430 7.538342 -7.715023 -194 1 0.0 6.701058 6.964786 -8.530012 -195 1 0.0 5.907798 8.226326 -7.862267 -196 2 0.0 3.936896 4.145693 2.651834 -197 1 0.0 4.274548 3.479083 3.316380 -198 1 0.0 3.290906 4.764322 3.099043 -199 2 0.0 9.394972 -0.642165 7.293398 -200 1 0.0 -9.582162 -0.228934 7.804420 -201 1 0.0 9.020355 -1.409351 7.814059 -202 2 0.0 -8.595830 -6.770640 -9.352237 -203 1 0.0 -8.685624 -5.875901 -8.914768 -204 1 0.0 -9.176349 -7.432984 -8.878637 -205 2 0.0 0.876002 1.243773 -4.421983 -206 1 0.0 0.502946 0.975305 -5.310102 -207 1 0.0 1.671281 1.834274 -4.559241 -208 2 0.0 -7.448560 -4.533663 8.886024 -209 1 0.0 -8.209191 -4.690866 9.515888 -210 1 0.0 -6.726844 -4.024900 9.355371 -211 2 0.0 -8.116472 4.101557 4.482834 -212 1 0.0 -8.326429 3.887364 3.528875 -213 1 0.0 -7.621934 4.969513 4.528509 -214 2 0.0 9.087291 -7.502163 5.326608 -215 1 0.0 9.661746 -7.476452 6.144741 -216 1 0.0 8.819388 -6.571329 5.078058 -217 2 0.0 5.868089 -4.246555 -7.090597 -218 1 0.0 5.297481 -4.329382 -6.273563 -219 1 0.0 5.425287 -3.634421 -7.745745 -220 2 0.0 9.421949 -4.498548 7.297052 -221 1 0.0 8.838440 -5.178714 7.740776 -222 1 0.0 8.864048 -3.914573 6.707375 -223 2 0.0 6.698764 9.066894 7.181988 -224 1 0.0 5.820211 8.871518 6.746129 -225 1 0.0 7.180313 9.771181 6.660365 -226 2 0.0 -3.712577 -5.929718 3.881319 -227 1 0.0 -3.700617 -5.317478 3.090737 -228 1 0.0 -4.337025 -6.690469 3.704339 -229 2 0.0 7.273276 9.694908 3.594331 -230 1 0.0 6.677032 -9.239315 3.693679 -231 1 0.0 6.957844 9.136062 2.827394 -232 2 0.0 -7.759655 -7.439841 5.636521 -233 1 0.0 -8.279714 -8.193580 5.234755 -234 1 0.0 -7.264863 -6.954711 4.915530 -235 2 0.0 -4.015040 6.527266 4.848873 -236 1 0.0 -3.082725 6.172318 4.779590 -237 1 0.0 -4.549707 5.942806 5.459232 -238 2 0.0 -6.227861 3.572288 -5.186352 -239 1 0.0 -6.817031 3.475884 -4.384115 -240 1 0.0 -6.193620 2.703891 -5.681039 -241 2 0.0 -4.259415 -4.800757 9.795822 -242 1 0.0 -4.013172 -4.586617 8.850567 -243 1 0.0 -3.723027 -5.583753 -9.620066 -244 2 0.0 -0.023555 -6.771664 -4.594676 -245 1 0.0 0.813481 -7.315567 -4.535191 -246 1 0.0 -0.582301 -6.929684 -3.780531 -247 2 0.0 3.198847 0.966297 -2.637015 -248 1 0.0 2.457974 1.158101 -3.280690 -249 1 0.0 3.909862 1.663317 -2.729867 -250 2 0.0 7.405683 -1.158627 -9.342166 -251 1 0.0 6.457217 -0.890865 -9.172709 -252 1 0.0 8.010818 -0.644752 -8.734100 -253 2 0.0 -4.863641 -9.546506 6.927163 -254 1 0.0 -4.442015 9.783831 6.113642 -255 1 0.0 -4.230176 -9.613255 7.698050 -256 2 0.0 3.554390 -2.760560 -7.525742 -257 1 0.0 4.197761 -2.220737 -6.982912 -258 1 0.0 3.062352 -2.158887 -8.154939 -259 2 0.0 5.790796 4.342776 -2.657404 -260 1 0.0 6.081752 3.764874 -1.894925 -261 1 0.0 6.333443 4.123086 -3.468127 -262 2 0.0 9.077585 -5.107375 -2.867577 -263 1 0.0 8.790411 -4.250612 -2.439220 -264 1 0.0 8.433046 -5.832960 -2.626547 -265 2 0.0 8.430582 0.933430 0.349905 -266 1 0.0 8.244280 0.794876 -0.622769 -267 1 0.0 7.600787 1.255530 0.805636 -268 2 0.0 -7.101550 -8.934833 -6.853252 -269 1 0.0 -7.661523 -9.474065 -6.224237 -270 1 0.0 -6.320736 -8.551801 -6.359678 -271 2 0.0 7.462820 -4.360788 -0.135335 -272 1 0.0 6.952387 -3.672086 -0.650260 -273 1 0.0 7.158626 -4.357976 0.817271 -274 2 0.0 -7.573806 7.473411 2.699432 -275 1 0.0 -8.453263 7.644038 2.255088 -276 1 0.0 -7.404956 8.179945 3.386672 -277 2 0.0 9.110124 5.543813 9.611053 -278 1 0.0 9.763755 4.869367 9.267705 -279 1 0.0 9.116434 6.347230 9.015668 -280 2 0.0 3.871859 3.027359 9.719076 -281 1 0.0 3.959369 3.799889 9.090157 -282 1 0.0 3.685563 2.193720 9.199134 -283 2 0.0 7.750245 -6.674759 -4.620366 -284 1 0.0 8.408725 -6.623014 -5.371183 -285 1 0.0 7.615821 -5.763320 -4.231509 -286 2 0.0 4.022740 -6.755903 0.447577 -287 1 0.0 4.745458 -6.098102 0.235500 -288 1 0.0 3.271331 -6.646856 -0.203186 -289 2 0.0 1.337742 9.515378 -7.876257 -290 1 0.0 2.105829 8.889188 -8.010152 -291 1 0.0 1.537023 -9.343246 -8.322911 -292 2 0.0 -8.366464 -0.945224 -9.047274 -293 1 0.0 -8.934292 -0.185352 -8.730783 -294 1 0.0 -7.444493 -0.851398 -8.671553 -295 2 0.0 6.796349 -2.433627 7.273050 -296 1 0.0 6.225920 -1.873691 6.672149 -297 1 0.0 6.216506 -3.058280 7.796110 -298 2 0.0 6.029855 -7.158037 2.307396 -299 1 0.0 6.054712 -8.133167 2.087163 -300 1 0.0 6.392533 -6.633077 1.537408 -301 2 0.0 -2.801225 7.622347 -1.294480 -302 1 0.0 -2.760764 8.480277 -0.782309 -303 1 0.0 -2.327585 7.733102 -2.168207 -304 2 0.0 2.660795 -3.983464 -2.992304 -305 1 0.0 3.000453 -4.450746 -3.808564 -306 1 0.0 3.102390 -3.089872 -2.911760 -307 2 0.0 -9.637999 8.581355 7.280744 -308 1 0.0 9.244006 8.082383 7.455329 -309 1 0.0 -8.884242 7.931922 7.180310 -310 2 0.0 3.180759 0.156765 3.844718 -311 1 0.0 2.497145 0.469586 3.185314 -312 1 0.0 3.287966 -0.834566 3.768764 -313 2 0.0 4.433119 -8.866661 6.074526 -314 1 0.0 4.600341 -9.602598 6.730600 -315 1 0.0 4.423239 -9.242186 5.147766 -316 2 0.0 6.110623 1.966616 5.081876 -317 1 0.0 6.947708 2.095931 5.613446 -318 1 0.0 5.354098 1.749905 5.698890 -319 2 0.0 -3.929548 -2.356438 -5.030748 -320 1 0.0 -4.457271 -2.834068 -5.733156 -321 1 0.0 -4.529512 -1.732976 -4.529411 -322 2 0.0 -2.090869 -7.272756 0.987889 -323 1 0.0 -1.442905 -8.033841 1.017742 -324 1 0.0 -1.653683 -6.479206 0.564634 -325 2 0.0 -2.459980 -2.061770 6.125679 -326 1 0.0 -1.953251 -2.838250 5.751105 -327 1 0.0 -1.833155 -1.465248 6.626929 -328 2 0.0 -6.788122 5.323385 -3.171212 -329 1 0.0 -5.903059 5.712268 -2.915413 -330 1 0.0 -7.466263 5.549748 -2.472009 -331 2 0.0 -0.176237 -1.258054 -4.418823 -332 1 0.0 0.462430 -1.475519 -3.680708 -333 1 0.0 0.231696 -0.571986 -5.021236 -334 2 0.0 6.873923 4.792593 3.511261 -335 1 0.0 6.176717 5.465129 3.759454 -336 1 0.0 7.761961 5.087394 3.864079 -337 2 0.0 1.958748 7.192444 -3.148737 -338 1 0.0 1.005709 6.912889 -3.032269 -339 1 0.0 2.014095 8.190832 -3.161284 -340 2 0.0 -2.812414 0.663610 -0.065130 -341 1 0.0 -3.164274 0.466041 0.849835 -342 1 0.0 -1.829416 0.839773 -0.013359 -343 2 0.0 1.285095 -1.213281 -8.926999 -344 1 0.0 1.918044 -0.440211 -8.968695 -345 1 0.0 0.548660 -1.077225 -9.589685 -346 2 0.0 9.284252 -8.944012 -3.233563 -347 1 0.0 8.506420 -8.335960 -3.392464 -348 1 0.0 9.027028 -9.648316 -2.571906 -349 2 0.0 1.026062 6.687290 5.748419 -350 1 0.0 0.051248 6.475281 5.817630 -351 1 0.0 1.539612 6.103435 6.377211 -352 2 0.0 4.317142 6.835462 3.324124 -353 1 0.0 4.455392 6.944195 4.308534 -354 1 0.0 5.107247 6.369333 2.926057 -355 2 0.0 -4.869548 0.424979 -6.656699 -356 1 0.0 -5.682750 0.349545 -6.079627 -357 1 0.0 -5.021689 1.121826 -7.357597 -358 2 0.0 -7.606322 2.295211 6.680292 -359 1 0.0 -7.383543 1.888541 5.794296 -360 1 0.0 -8.439520 2.841745 6.596133 -361 2 0.0 6.568463 -1.532435 0.108478 -362 1 0.0 5.980321 -0.934506 0.653061 -363 1 0.0 6.149661 -1.686806 -0.786382 -364 2 0.0 -1.112442 -1.769848 -1.416762 -365 1 0.0 -1.162294 -1.505675 -2.379948 -366 1 0.0 -0.154367 -1.827461 -1.136098 -367 2 0.0 -1.345945 -6.303124 7.832518 -368 1 0.0 -2.221823 -6.608063 8.206483 -369 1 0.0 -0.886558 -5.714168 8.497419 -370 2 0.0 -9.458086 3.113072 -4.583654 -371 1 0.0 9.833051 3.642433 -3.858103 -372 1 0.0 -8.813456 2.464393 -4.179096 -373 2 0.0 -5.469477 7.055455 9.665181 -374 1 0.0 -4.526603 7.295811 -9.834984 -375 1 0.0 -5.509656 6.096837 9.383336 -376 2 0.0 -5.635593 -3.416325 3.009528 -377 1 0.0 -6.544023 -3.575720 2.623072 -378 1 0.0 -5.507285 -4.000147 3.811207 -379 2 0.0 0.090257 5.862392 -9.413984 -380 1 0.0 0.292515 6.516051 9.587610 -381 1 0.0 -0.583749 5.198827 -9.738635 -382 2 0.0 -8.891406 -0.882347 3.231834 -383 1 0.0 -8.341960 -0.123146 3.580722 -384 1 0.0 -9.803671 -0.848753 3.640054 -385 2 0.0 -2.336468 6.027634 -7.185886 -386 1 0.0 -1.603688 6.681302 -6.996809 -387 1 0.0 -2.958351 6.412196 -7.868069 -388 2 0.0 2.253219 -5.270065 5.273186 -389 1 0.0 1.598465 -5.325522 4.519381 -390 1 0.0 2.078302 -4.442365 5.806400 -391 2 0.0 0.749866 3.761148 4.025411 -392 1 0.0 0.044131 4.388740 4.354145 -393 1 0.0 1.589668 4.271455 3.840156 -394 2 0.0 0.058719 -5.317676 -7.261317 -395 1 0.0 0.046547 -4.860609 -6.371968 -396 1 0.0 -0.776009 -5.091893 -7.763563 -397 2 0.0 -0.780276 0.791576 4.351884 -398 1 0.0 0.036013 0.272672 4.605679 -399 1 0.0 -0.641438 1.758023 4.567994 -400 2 0.0 -5.068889 0.039612 6.124301 -401 1 0.0 -4.171327 -0.368663 6.290716 -402 1 0.0 -4.978440 0.786194 5.465185 -403 2 0.0 -9.317453 -6.539071 -0.860282 -404 1 0.0 -8.877151 -6.810862 -1.716006 -405 1 0.0 -9.584079 -7.355800 -0.348555 -406 2 0.0 1.466844 -9.703353 4.410279 -407 1 0.0 0.731342 9.366914 4.259747 -408 1 0.0 2.347105 9.597884 4.208862 -409 2 0.0 -2.566626 -0.128880 -9.534465 -410 1 0.0 -1.895767 -0.859772 -9.659946 -411 1 0.0 -3.183281 -0.103764 9.409558 -412 2 0.0 -9.093310 -5.991537 2.927458 -413 1 0.0 -9.489133 -6.623645 2.261303 -414 1 0.0 -9.825515 -5.481953 3.379343 -415 2 0.0 3.476298 -4.764137 -5.597214 -416 1 0.0 3.113871 -4.033587 -6.175956 -417 1 0.0 3.817811 -5.507048 -6.172933 -418 2 0.0 -0.196336 5.026832 0.428892 -419 1 0.0 0.461963 4.458281 0.922240 -420 1 0.0 -0.770368 5.517359 1.084536 -421 2 0.0 -9.664811 -3.225047 1.681090 -422 1 0.0 9.163429 -3.051783 1.287054 -423 1 0.0 -8.978787 -2.685812 1.192626 -424 2 0.0 5.878143 -3.213972 -3.508662 -425 1 0.0 6.871295 -3.101866 -3.475765 -426 1 0.0 5.644436 -3.920831 -4.176294 -427 2 0.0 6.936540 6.229052 -4.648912 -428 1 0.0 6.960295 6.356998 -5.640409 -429 1 0.0 5.990566 6.098064 -4.352307 -430 2 0.0 -8.875361 8.433170 -7.622522 -431 1 0.0 -9.176878 8.180155 -8.541799 -432 1 0.0 -8.164252 9.133388 -7.685902 -433 2 0.0 -8.960429 7.939382 -4.721064 -434 1 0.0 -9.612114 8.028855 -3.967870 -435 1 0.0 -8.998289 7.009056 -5.085839 -436 2 0.0 -8.412653 -0.928094 -0.235733 -437 1 0.0 -7.980981 -1.570696 0.397293 -438 1 0.0 -8.162090 0.006746 0.015845 -439 2 0.0 -5.446621 4.476118 6.490451 -440 1 0.0 -6.065906 5.131853 6.058598 -441 1 0.0 -4.883755 4.037863 5.789656 -442 2 0.0 -4.526831 -5.290946 1.285536 -443 1 0.0 -4.089361 -4.399626 1.166507 -444 1 0.0 -4.197234 -5.920615 0.582057 -445 2 0.0 3.000268 5.882226 -0.653164 -446 1 0.0 3.320318 4.977029 -0.932781 -447 1 0.0 3.221941 6.548703 -1.364971 -448 2 0.0 4.724913 0.302536 -9.456871 -449 1 0.0 3.863261 -0.143322 -9.699291 -450 1 0.0 5.124623 -0.154407 -8.662242 -451 2 0.0 -7.584899 -6.387555 -4.225738 -452 1 0.0 -7.357361 -5.457301 -3.937895 -453 1 0.0 -8.449105 -6.378816 -4.728801 -454 2 0.0 9.740005 3.747920 -1.823561 -455 1 0.0 -9.535142 3.466059 -2.667886 -456 1 0.0 -9.519766 4.542080 -1.439647 -457 2 0.0 4.384458 -2.258322 5.471334 -458 1 0.0 4.482899 -1.528602 6.147958 -459 1 0.0 3.961198 -1.890326 4.643428 -460 2 0.0 6.002497 0.613883 -4.801514 -461 1 0.0 6.454039 1.136452 -5.524723 -462 1 0.0 5.192541 1.109626 -4.488127 -463 2 0.0 5.978181 4.858329 -6.888922 -464 1 0.0 6.128913 4.649246 -5.922711 -465 1 0.0 5.109690 5.342866 -6.993552 -466 2 0.0 9.669363 8.796950 -0.469741 -467 1 0.0 9.222476 9.032155 0.393376 -468 1 0.0 -9.296001 8.178794 -0.291122 -469 2 0.0 -4.103366 -5.431198 7.023719 -470 1 0.0 -4.927234 -4.993813 6.663254 -471 1 0.0 -3.403288 -5.462497 6.310339 -472 2 0.0 3.701686 3.371320 -5.982586 -473 1 0.0 3.632450 4.027175 -6.734291 -474 1 0.0 3.226921 2.527254 -6.231887 -475 2 0.0 0.019939 -9.471047 -5.620556 -476 1 0.0 -0.127643 -8.649392 -6.171103 -477 1 0.0 -0.557286 9.519527 -5.965221 -478 2 0.0 -3.900892 4.285350 -2.688832 -479 1 0.0 -4.720367 4.056054 -2.163585 -480 1 0.0 -3.148067 4.485134 -2.061664 -481 2 0.0 -9.785483 -7.834236 -6.038113 -482 1 0.0 9.560885 -8.071786 -6.930155 -483 1 0.0 9.204597 -7.610043 -5.404875 -484 2 0.0 0.636994 -6.718220 1.547091 -485 1 0.0 0.208169 -6.988899 0.685208 -486 1 0.0 0.641337 -5.720776 1.618404 -487 2 0.0 4.636460 7.092764 -5.904051 -488 1 0.0 4.792782 7.461356 -6.820405 -489 1 0.0 5.021362 7.716505 -5.223759 -490 2 0.0 -7.892644 -2.139954 6.923376 -491 1 0.0 -8.749158 -1.629466 6.999453 -492 1 0.0 -7.139822 -1.581757 7.272195 -493 2 0.0 -6.920410 -5.015973 -6.734548 -494 1 0.0 -7.324962 -5.487325 -7.518234 -495 1 0.0 -7.638754 -4.547693 -6.220061 -496 2 0.0 5.374210 1.682544 -0.747411 -497 1 0.0 6.011735 1.805309 -1.507996 -498 1 0.0 4.960070 0.774027 -0.802953 -499 2 0.0 -0.867631 8.710880 3.343337 -500 1 0.0 0.064041 8.357396 3.259459 -501 1 0.0 -1.312564 8.693580 2.447940 -502 2 0.0 5.942948 -9.295135 -6.406698 -503 1 0.0 6.721824 -8.667986 -6.412700 -504 1 0.0 6.153739 9.647998 -5.827853 -505 2 0.0 8.162466 -9.289707 -8.450675 -506 1 0.0 8.094324 -8.352756 -8.793427 -507 1 0.0 8.802704 -9.806723 -9.018821 -508 2 0.0 6.074197 5.588351 0.997491 -509 1 0.0 6.214966 6.258138 1.726579 -510 1 0.0 5.118959 5.612437 0.702633 -511 2 0.0 1.154649 -0.659420 0.099565 -512 1 0.0 1.551042 -0.486708 -0.802124 -513 1 0.0 1.887545 -0.753874 0.773317 -514 2 0.0 6.400963 5.211357 9.489401 -515 1 0.0 5.802048 4.818291 -9.543744 -516 1 0.0 7.353414 5.003441 9.712128 -517 2 0.0 8.073922 -3.094983 4.038137 -518 1 0.0 7.674007 -3.431133 3.185453 -519 1 0.0 7.362565 -2.662556 4.592194 -520 2 0.0 -2.672207 3.632735 1.537366 -521 1 0.0 -3.140570 4.229505 0.885827 -522 1 0.0 -3.224490 2.814389 1.696401 -523 2 0.0 -2.401667 0.867477 6.631391 -524 1 0.0 -3.070485 1.375616 6.088733 -525 1 0.0 -1.653678 0.565082 6.040570 -526 2 0.0 -4.148572 -9.294840 -0.222844 -527 1 0.0 -4.647977 -8.467877 0.035470 -528 1 0.0 -3.607990 -9.614517 0.555345 -529 2 0.0 7.741721 -5.999161 -9.583093 -530 1 0.0 8.453928 -6.332126 -8.965116 -531 1 0.0 7.146408 -5.362277 -9.093215 -532 2 0.0 -4.566492 -1.391229 -1.097981 -533 1 0.0 -3.624199 -1.128435 -0.890562 -534 1 0.0 -4.716045 -1.343816 -2.085597 -535 2 0.0 1.767707 6.176714 -5.945167 -536 1 0.0 1.827964 7.083915 -5.528808 -537 1 0.0 2.256331 5.515562 -5.375847 -538 2 0.0 -7.754320 6.448400 -0.388657 -539 1 0.0 -8.162399 5.756174 0.206568 -540 1 0.0 -7.229787 5.998933 -1.111737 -541 2 0.0 -7.216562 6.599528 6.927787 -542 1 0.0 -6.930965 5.674770 7.179297 -543 1 0.0 -6.576311 7.262991 7.314951 -544 2 0.0 -3.210799 1.376868 3.069266 -545 1 0.0 -3.647001 0.745750 2.427846 -546 1 0.0 -2.941075 2.209747 2.585984 -547 2 0.0 -1.899788 -4.680197 -4.031667 -548 1 0.0 -1.424792 -3.866773 -4.367407 -549 1 0.0 -2.213668 -4.520376 -3.095753 -550 2 0.0 -1.368197 -8.654252 -9.205426 -551 1 0.0 -1.649366 -9.517834 -8.786893 -552 1 0.0 -0.668153 -8.221071 -8.637718 -553 2 0.0 6.409938 -5.096248 5.345428 -554 1 0.0 5.779633 -4.710580 6.019205 -555 1 0.0 7.217152 -5.457190 5.812468 -556 2 0.0 -5.463623 -3.065327 -7.988372 -557 1 0.0 -5.164973 -3.527312 -8.823464 -558 1 0.0 -4.906521 -2.247841 -7.842249 -559 2 0.0 -9.129716 -3.564718 -5.923817 -560 1 0.0 -9.605475 -3.025646 -6.618839 -561 1 0.0 -9.569057 -3.426383 -5.036211 -562 2 0.0 -1.306045 3.483277 -2.187652 -563 1 0.0 -1.317521 2.625198 -2.701041 -564 1 0.0 -1.746921 4.200492 -2.727309 -565 2 0.0 4.493734 0.432920 7.162944 -566 1 0.0 4.387574 1.425177 7.227417 -567 1 0.0 5.363592 0.163231 7.575998 -568 2 0.0 -1.540145 -3.501814 -9.540307 -569 1 0.0 -0.766366 -4.135098 -9.555037 -570 1 0.0 -1.278382 -2.666914 -9.056136 -571 2 0.0 -0.213936 -6.596434 -1.260748 -572 1 0.0 0.417849 -7.240900 -1.691458 -573 1 0.0 -0.641446 -6.028360 -1.963974 -574 2 0.0 -7.547599 -8.677182 -0.265295 -575 1 0.0 -7.891266 -9.330115 0.409665 -576 1 0.0 -8.217426 -7.945645 -0.392512 -577 2 0.0 3.857495 4.794498 7.546310 -578 1 0.0 3.414581 5.446790 8.161406 -579 1 0.0 4.442486 5.287792 6.902534 -580 2 0.0 -0.562608 -5.179646 4.794169 -581 1 0.0 -0.843278 -5.273528 3.838967 -582 1 0.0 -1.251270 -5.597758 5.386560 -583 2 0.0 4.360924 -3.275960 -0.124951 -584 1 0.0 3.494483 -3.292817 0.374044 -585 1 0.0 4.541590 -4.181087 -0.509795 -586 2 0.0 9.744953 -7.960508 8.038522 -587 1 0.0 -9.817657 -8.053313 7.057155 -588 1 0.0 -9.201343 -8.316332 8.546317 -589 2 0.0 1.419073 2.536121 1.317813 -590 1 0.0 0.731593 2.694004 0.608980 -591 1 0.0 2.331506 2.565517 0.909643 -592 2 0.0 3.786552 -0.121799 -6.348594 -593 1 0.0 3.154173 -0.896449 -6.352276 -594 1 0.0 4.723702 -0.457018 -6.251749 -595 2 0.0 -5.870062 -7.118455 8.550116 -596 1 0.0 -6.010467 -8.108071 8.580882 -597 1 0.0 -5.094312 -6.873625 9.131727 -598 2 0.0 2.934218 3.728937 -3.063100 -599 1 0.0 2.702521 3.094547 -2.325627 -600 1 0.0 2.236746 3.678122 -3.777908 -601 2 0.0 -0.404232 3.127205 -8.148191 -602 1 0.0 -1.306196 2.697391 -8.106706 -603 1 0.0 0.254690 2.482531 -8.535770 -604 2 0.0 -1.148565 7.885646 -3.469412 -605 1 0.0 -0.506952 8.603494 -3.199176 -606 1 0.0 -1.398448 7.342824 -2.667599 -607 2 0.0 5.713284 9.362029 -9.682151 -608 1 0.0 5.957776 -9.740643 -8.943497 -609 1 0.0 6.142050 9.665228 9.197687 -610 2 0.0 1.491357 6.825538 2.163088 -611 1 0.0 1.660452 7.541321 2.840630 -612 1 0.0 1.444050 7.233930 1.251508 -613 2 0.0 3.134732 -9.203705 -4.926177 -614 1 0.0 2.415855 -9.167812 -4.231967 -615 1 0.0 3.818068 -8.499040 -4.735128 -616 2 0.0 -4.288759 -7.218257 -8.708826 -617 1 0.0 -4.946448 -7.968835 -8.644972 -618 1 0.0 -3.493046 -7.516277 -9.236106 -619 2 0.0 0.899046 -1.522513 3.647752 -620 1 0.0 1.601420 -0.811026 3.626369 -621 1 0.0 1.047042 -2.113248 4.440929 -622 2 0.0 9.606280 1.204683 -9.123393 -623 1 0.0 9.128286 2.070553 -9.271017 -624 1 0.0 -9.482647 1.046202 9.857255 -625 2 0.0 9.184315 -3.599434 -9.382440 -626 1 0.0 9.673820 -3.715253 -8.518166 -627 1 0.0 8.893590 -4.493487 -9.723246 -628 2 0.0 3.565391 -8.165977 3.486427 -629 1 0.0 3.899669 -8.616004 4.314517 -630 1 0.0 2.681480 -8.556186 3.228671 -631 2 0.0 -5.453383 -0.619622 -9.168003 -632 1 0.0 -6.096369 0.064778 -8.824248 -633 1 0.0 -4.890639 -0.956988 -8.413349 -634 2 0.0 -4.998375 2.051672 8.551119 -635 1 0.0 -5.568849 1.781513 9.326731 -636 1 0.0 -4.950325 1.298952 7.894534 -637 2 0.0 5.944265 -3.797362 2.292083 -638 1 0.0 6.248616 -4.628109 1.826004 -639 1 0.0 5.531905 -3.174315 1.627424 -640 2 0.0 -5.459638 -7.814248 2.455630 -641 1 0.0 -5.945488 -7.073422 2.919449 -642 1 0.0 -4.497948 -7.563749 2.344268 -643 2 0.0 1.884861 -5.109989 -0.420513 -644 1 0.0 2.006072 -4.938730 -1.398254 -645 1 0.0 1.174218 -5.801095 -0.288763 -646 2 0.0 -5.674425 -7.303301 -1.992769 -647 1 0.0 -5.719494 -7.970667 -1.249404 -648 1 0.0 -6.239066 -6.510426 -1.763573 -649 2 0.0 -1.293020 0.608890 -6.792698 -650 1 0.0 -0.545594 1.140933 -6.394848 -651 1 0.0 -0.948657 -0.283675 -7.083802 -652 2 0.0 -0.624308 -1.493986 8.545425 -653 1 0.0 0.033181 -1.073413 7.920264 -654 1 0.0 -1.511177 -1.575934 8.090729 -655 2 0.0 8.691683 -7.823837 2.352285 -656 1 0.0 9.392671 -8.505384 2.142265 -657 1 0.0 8.692224 -7.116425 1.645484 -658 2 0.0 -1.952947 8.897197 -7.704368 -659 1 0.0 -2.561741 8.850762 -8.496336 -660 1 0.0 -1.840753 9.851000 -7.425669 -661 2 0.0 9.790596 5.336687 1.442731 -662 1 0.0 9.577289 6.205698 1.889184 -663 1 0.0 8.946194 4.821734 1.295056 -664 2 0.0 -6.392568 -0.720599 -4.377259 -665 1 0.0 -6.266328 -1.244265 -3.534741 -666 1 0.0 -7.091508 -1.160199 -4.941381 -667 2 0.0 0.373017 7.694447 -0.626037 -668 1 0.0 -0.102239 7.336748 0.177817 -669 1 0.0 1.285191 8.007805 -0.361946 -670 2 0.0 1.936090 1.629205 -7.824072 -671 1 0.0 2.593176 0.942590 -8.135195 -672 1 0.0 1.851750 1.582912 -6.828711 -673 2 0.0 2.542080 -2.537819 8.209340 -674 1 0.0 2.073423 -2.089998 8.970797 -675 1 0.0 3.518825 -2.327085 8.248835 -676 2 0.0 -2.037549 -7.180008 -6.924573 -677 1 0.0 -2.705699 -7.810255 -6.529144 -678 1 0.0 -1.665969 -6.593522 -6.204877 -679 2 0.0 3.499988 -1.490533 -3.827849 -680 1 0.0 3.643479 -2.289932 -3.244435 -681 1 0.0 4.005752 -0.711839 -3.456583 -682 2 0.0 2.976770 2.217011 5.591272 -683 1 0.0 3.129689 1.423622 5.002077 -684 1 0.0 3.018203 1.933594 6.549373 -685 2 0.0 5.951528 2.145151 2.116645 -686 1 0.0 5.875687 3.142262 2.112398 -687 1 0.0 5.253045 1.760315 2.719989 -688 2 0.0 -7.704530 8.875539 9.420313 -689 1 0.0 -6.729879 8.878292 9.196601 -690 1 0.0 -7.856232 8.326998 -9.488296 -691 2 0.0 7.884819 1.732905 -2.710871 -692 1 0.0 8.050732 2.233910 -3.560263 -693 1 0.0 8.540220 2.028744 -2.015940 -694 2 0.0 8.582664 0.012687 4.566386 -695 1 0.0 8.270897 -0.693864 5.201671 -696 1 0.0 9.146351 0.677026 5.057213 -697 2 0.0 3.892730 -0.590689 -0.156211 -698 1 0.0 3.833727 0.135981 0.528237 -699 1 0.0 3.370773 -1.384868 0.154982 -700 2 0.0 6.198942 -1.590434 -6.404031 -701 1 0.0 6.371520 -2.178077 -5.613530 -702 1 0.0 5.512945 -2.017316 -6.993251 -703 2 0.0 -4.362625 -9.822350 4.221312 -704 1 0.0 -3.850240 -9.024827 3.902850 -705 1 0.0 -5.037811 -9.535182 4.900766 -706 2 0.0 -2.906446 -4.446404 -7.030401 -707 1 0.0 -2.708927 -5.391640 -7.290239 -708 1 0.0 -2.707116 -4.319225 -6.058756 -709 2 0.0 -1.643268 9.451290 0.666300 -710 1 0.0 -1.905310 9.156012 1.585074 -711 1 0.0 -0.797212 8.991235 0.396968 -712 2 0.0 -5.115127 2.559399 0.630311 -713 1 0.0 -5.057170 1.762251 0.029314 -714 1 0.0 -4.334301 3.161089 0.462143 -715 2 0.0 9.696324 6.350811 -2.610263 -716 1 0.0 9.480896 7.118593 -2.006853 -717 1 0.0 -9.141013 5.974665 -2.365034 -718 2 0.0 -5.862573 -3.638541 5.948732 -719 1 0.0 -5.979396 -2.706039 6.290481 -720 1 0.0 -6.749375 -4.100323 5.930298 -721 2 0.0 1.135919 -7.172323 7.110141 -722 1 0.0 0.355559 -6.585093 6.895204 -723 1 0.0 1.816291 -7.102825 6.380576 -724 2 0.0 3.544529 8.527325 -1.205607 -725 1 0.0 3.766522 9.084743 -2.005610 -726 1 0.0 2.904714 9.024846 -0.619852 -727 2 0.0 8.327165 8.952148 -6.070697 -728 1 0.0 7.614462 9.592112 -6.357926 -729 1 0.0 8.081757 8.027425 -6.361664 -730 2 0.0 7.054117 -6.971004 7.716356 -731 1 0.0 6.275752 -7.593400 7.798637 -732 1 0.0 7.704558 -7.336904 7.050740 -733 2 0.0 8.896396 -2.349278 -2.015362 -734 1 0.0 8.083769 -2.900269 -2.205219 -735 1 0.0 9.211029 -2.529504 -1.083415 -736 2 0.0 -1.646867 7.793483 5.793610 -737 1 0.0 -1.534382 8.038011 6.756705 -738 1 0.0 -0.752487 7.592114 5.394191 -739 2 0.0 -9.438580 6.601830 4.840975 -740 1 0.0 -9.771615 5.988721 5.557345 -741 1 0.0 -9.090929 6.061388 4.074775 -742 2 0.0 4.343136 7.744506 6.688535 -743 1 0.0 3.608899 7.080514 6.547077 -744 1 0.0 4.025369 8.467083 7.302462 -745 2 0.0 -3.054340 2.768169 -6.940667 -746 1 0.0 -3.152662 3.382358 -7.723677 -747 1 0.0 -3.804881 2.924027 -6.298486 -748 2 0.0 -8.594168 3.556138 -7.737653 -749 1 0.0 -8.773203 4.475556 -7.387486 -750 1 0.0 -7.777622 3.184404 -7.295989 -751 2 0.0 8.585571 -5.116291 -6.989340 -752 1 0.0 9.092254 -4.306698 -6.692977 -753 1 0.0 7.988593 -5.425383 -6.249016 -754 2 0.0 -5.897007 7.402459 -5.399563 -755 1 0.0 -5.002266 7.047487 -5.128577 -756 1 0.0 -5.888173 8.401212 -5.350437 -757 2 0.0 9.042980 2.606157 5.259188 -758 1 0.0 8.468486 3.418297 5.361094 -759 1 0.0 9.731869 2.771605 4.553455 -760 2 0.0 -7.766789 -9.246336 -3.453035 -761 1 0.0 -7.533139 9.547163 -3.194636 -762 1 0.0 -7.143066 -8.610103 -2.998966 -763 2 0.0 -7.374246 0.236145 8.416042 -764 1 0.0 -7.906872 0.650781 9.153868 -765 1 0.0 -7.983938 -0.010426 7.662730 -766 2 0.0 8.295453 -2.789003 -4.684871 -767 1 0.0 9.282659 -2.923191 -4.598742 -768 1 0.0 8.104543 -2.225449 -5.488587 diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/water.data-12 b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/water.data-12 deleted file mode 100644 index 7f48b57008..0000000000 --- a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/water.data-12 +++ /dev/null @@ -1,28 +0,0 @@ -Generated by RuNNerUC, original comment lines: 4.9327 - -12 atoms -2 atom types - --10.0 3.0 xlo xhi --10.0 3.0 ylo yhi --10.0 3.0 zlo zhi - -Masses - -1 1.0079 -2 15.9994 - -Atoms - - 1 2 0.0 0.734968 -2.075503 2.093259 - 2 1 0.0 -0.150954 -1.621777 2.189569 - 3 1 0.0 1.110712 -2.268840 -1.933123 - 4 2 0.0 -1.961861 1.605897 -0.329587 - 5 1 0.0 -1.259205 2.302559 -0.474285 - 6 1 0.0 -1.545266 0.790954 0.073297 - 7 2 0.0 -1.676959 -0.790916 1.785121 - 8 1 0.0 -2.374457 -0.580287 -2.462661 - 9 1 0.0 -1.755449 -0.150063 1.021480 - 10 2 0.0 0.333928 -0.201711 -0.547698 - 11 1 0.0 0.900045 0.522343 -0.153673 - 12 1 0.0 -0.615876 0.107266 -0.596754 diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/water.data-36np b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/water.data-36np deleted file mode 100644 index 5501c0d17a..0000000000 --- a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/water.data-36np +++ /dev/null @@ -1,52 +0,0 @@ -Generated by RuNNerUC, original comment lines: 7.1142 - -36 atoms -2 atom types - --4.0 4.0 xlo xhi --4.0 4.0 ylo yhi --4.0 4.0 zlo zhi - -Masses - -1 1.0079 -2 15.9994 - -Atoms - - 1 2 0.0 0.544077 -3.475781 -2.618007 - 2 1 0.0 1.081703 -3.556415 -1.778688 - 3 1 0.0 1.083753 -3.004392 -3.315533 - 4 2 0.0 -1.191307 2.646627 1.223969 - 5 1 0.0 -1.724920 2.459640 0.399170 - 6 1 0.0 -0.719194 3.522487 1.124081 - 7 2 0.0 -2.931925 1.598787 -3.456225 - 8 1 0.0 -2.428998 1.041042 2.997688 - 9 1 0.0 -3.038337 1.089462 -2.602255 - 10 2 0.0 -2.947261 -1.617169 -1.266127 - 11 1 0.0 -2.241175 -2.258399 -0.965683 - 12 1 0.0 -2.823269 -1.416117 -2.237829 - 13 2 0.0 2.058883 -2.737490 0.983363 - 14 1 0.0 1.934859 -3.121965 0.068597 - 15 1 0.0 2.139471 -3.479642 1.648732 - 16 2 0.0 2.533993 -0.743316 3.466309 - 17 1 0.0 2.483157 0.058869 2.871402 - 18 1 0.0 2.962327 -0.488699 -2.780889 - 19 2 0.0 2.592498 1.794439 -0.178947 - 20 1 0.0 2.122268 1.276868 -0.893792 - 21 1 0.0 1.918028 2.261622 0.392743 - 22 2 0.0 -1.135168 -0.397887 2.351273 - 23 1 0.0 -1.102596 -0.145078 3.318241 - 24 1 0.0 -0.237429 -0.731470 2.063547 - 25 2 0.0 -0.359413 0.081378 -1.756088 - 26 1 0.0 -1.161017 0.672602 -1.844886 - 27 1 0.0 0.447276 0.640221 -1.563866 - 28 2 0.0 -2.457273 -2.790500 3.260410 - 29 1 0.0 -3.151585 -3.426150 -3.516333 - 30 1 0.0 -2.501820 -1.939593 -3.330369 - 31 2 0.0 1.659226 1.974005 2.566723 - 32 1 0.0 1.365996 1.154625 2.074144 - 33 1 0.0 2.578998 2.230303 2.269518 - 34 2 0.0 -0.395367 -2.086709 -0.067560 - 35 1 0.0 -0.713219 -2.709677 0.647199 - 36 1 0.0 -1.068895 -1.359421 -0.199518 diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/water.data-36p b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/water.data-36p deleted file mode 100644 index ef19c5b37a..0000000000 --- a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/water.data-36p +++ /dev/null @@ -1,55 +0,0 @@ -Generated by RuNNerUC, original comment lines: 7.1142 - -36 atoms -2 atom types - -#-4.0 4.0 xlo xhi -#-4.0 4.0 ylo yhi -#-4.0 4.0 zlo zhi -0.0 7.1142 xlo xhi -0.0 7.1142 ylo yhi -0.0 7.1142 zlo zhi - -Masses - -1 1.0079 -2 15.9994 - -Atoms - - 1 2 0.0 0.544077 -3.475781 -2.618007 - 2 1 0.0 1.081703 -3.556415 -1.778688 - 3 1 0.0 1.083753 -3.004392 -3.315533 - 4 2 0.0 -1.191307 2.646627 1.223969 - 5 1 0.0 -1.724920 2.459640 0.399170 - 6 1 0.0 -0.719194 3.522487 1.124081 - 7 2 0.0 -2.931925 1.598787 -3.456225 - 8 1 0.0 -2.428998 1.041042 2.997688 - 9 1 0.0 -3.038337 1.089462 -2.602255 - 10 2 0.0 -2.947261 -1.617169 -1.266127 - 11 1 0.0 -2.241175 -2.258399 -0.965683 - 12 1 0.0 -2.823269 -1.416117 -2.237829 - 13 2 0.0 2.058883 -2.737490 0.983363 - 14 1 0.0 1.934859 -3.121965 0.068597 - 15 1 0.0 2.139471 -3.479642 1.648732 - 16 2 0.0 2.533993 -0.743316 3.466309 - 17 1 0.0 2.483157 0.058869 2.871402 - 18 1 0.0 2.962327 -0.488699 -2.780889 - 19 2 0.0 2.592498 1.794439 -0.178947 - 20 1 0.0 2.122268 1.276868 -0.893792 - 21 1 0.0 1.918028 2.261622 0.392743 - 22 2 0.0 -1.135168 -0.397887 2.351273 - 23 1 0.0 -1.102596 -0.145078 3.318241 - 24 1 0.0 -0.237429 -0.731470 2.063547 - 25 2 0.0 -0.359413 0.081378 -1.756088 - 26 1 0.0 -1.161017 0.672602 -1.844886 - 27 1 0.0 0.447276 0.640221 -1.563866 - 28 2 0.0 -2.457273 -2.790500 3.260410 - 29 1 0.0 -3.151585 -3.426150 -3.516333 - 30 1 0.0 -2.501820 -1.939593 -3.330369 - 31 2 0.0 1.659226 1.974005 2.566723 - 32 1 0.0 1.365996 1.154625 2.074144 - 33 1 0.0 2.578998 2.230303 2.269518 - 34 2 0.0 -0.395367 -2.086709 -0.067560 - 35 1 0.0 -0.713219 -2.709677 0.647199 - 36 1 0.0 -1.068895 -1.359421 -0.199518 diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/water.data-h2o-12 b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/water.data-h2o-12 deleted file mode 100644 index 384c87d63d..0000000000 --- a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/water.data-h2o-12 +++ /dev/null @@ -1,25 +0,0 @@ -Generated by RuNNerUC, original comment lines: 4.9327 - -12 atoms -2 atom types - - -Masses - -1 1.0079 -2 15.9994 - -Atoms - - 1 2 0.0 0.734968 -2.075503 2.093259 - 2 1 0.0 -0.150954 -1.621777 2.189569 - 3 1 0.0 1.110712 -2.268840 -1.933123 - 4 2 0.0 -1.961861 1.605897 -0.329587 - 5 1 0.0 -1.259205 2.302559 -0.474285 - 6 1 0.0 -1.545266 0.790954 0.073297 - 7 2 0.0 -1.676959 -0.790916 1.785121 - 8 1 0.0 -2.374457 -0.580287 -2.462661 - 9 1 0.0 -1.755449 -0.150063 1.021480 - 10 2 0.0 0.333928 -0.201711 -0.547698 - 11 1 0.0 0.900045 0.522343 -0.153673 - 12 1 0.0 -0.615876 0.107266 -0.596754 diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/water.data-h2o-192 b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/water.data-h2o-192 deleted file mode 100644 index 91288fca54..0000000000 --- a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/water.data-h2o-192 +++ /dev/null @@ -1,205 +0,0 @@ -Generated by RuNNerUC, original comment lines: 12.4297 - -192 atoms -2 atom types - - -Masses - -1 1.0079 -2 15.9994 - -Atoms - - 1 2 0.0 -1.684799 -6.060277 0.103358 - 2 1 0.0 -2.004773 5.443139 0.302580 - 3 1 0.0 -1.312084 -5.650143 0.935748 - 4 2 0.0 -2.881779 -0.560467 -0.019653 - 5 1 0.0 -3.243064 -1.437590 -0.336082 - 6 1 0.0 -2.169216 -0.247440 -0.647561 - 7 2 0.0 -2.130460 1.097485 5.423893 - 8 1 0.0 -2.707652 0.408407 4.985692 - 9 1 0.0 -2.209338 1.962438 4.928278 - 10 2 0.0 -1.088161 -2.968607 -2.835601 - 11 1 0.0 -0.497730 -3.558695 -2.284977 - 12 1 0.0 -2.011871 -2.970532 -2.452513 - 13 2 0.0 -4.696679 1.799700 -4.090380 - 14 1 0.0 -5.267386 1.498846 -3.326325 - 15 1 0.0 -3.815885 1.327551 -4.054630 - 16 2 0.0 -4.114973 4.760104 -3.584536 - 17 1 0.0 -4.613670 5.150158 -4.358589 - 18 1 0.0 -3.132148 4.809045 -3.762468 - 19 2 0.0 -2.455172 -5.434441 -3.774117 - 20 1 0.0 -2.963017 -5.039298 -4.539594 - 21 1 0.0 -1.501554 -5.136577 -3.817591 - 22 2 0.0 3.303917 -6.166988 4.876182 - 23 1 0.0 2.708005 -5.899993 5.633548 - 24 1 0.0 4.055082 5.702086 5.224744 - 25 2 0.0 6.174471 4.479508 3.389573 - 26 1 0.0 -5.397281 4.968662 3.546802 - 27 1 0.0 5.552766 5.058159 2.861702 - 28 2 0.0 -2.458357 5.798269 2.870581 - 29 1 0.0 -1.785664 5.708389 2.136139 - 30 1 0.0 -3.248174 -6.116087 2.537939 - 31 2 0.0 -4.522279 2.704990 1.328500 - 32 1 0.0 -4.538914 1.993212 0.626293 - 33 1 0.0 -3.987065 2.388221 2.111573 - 34 2 0.0 1.341880 -2.473928 2.924941 - 35 1 0.0 2.102513 -2.870369 3.439015 - 36 1 0.0 1.420573 -1.477037 2.928909 - 37 2 0.0 4.362379 1.478700 1.575016 - 38 1 0.0 4.399797 0.649150 2.132192 - 39 1 0.0 3.419370 1.808577 1.531262 - 40 2 0.0 4.195528 5.785078 -1.753438 - 41 1 0.0 4.499475 5.118004 -2.433606 - 42 1 0.0 3.981015 5.314382 -0.897617 - 43 2 0.0 -6.112761 -2.722499 1.589009 - 44 1 0.0 -5.905215 -2.106175 0.829358 - 45 1 0.0 -5.388459 -2.660800 2.275726 - 46 2 0.0 4.420255 -2.565694 3.975853 - 47 1 0.0 3.537424 -2.602078 3.507573 - 48 1 0.0 4.692381 -1.611536 4.100470 - 49 2 0.0 2.251191 -3.794097 -2.869020 - 50 1 0.0 2.621973 -3.726174 -3.795253 - 51 1 0.0 2.746460 -4.500010 -2.362666 - 52 2 0.0 2.107228 -1.486141 -4.368072 - 53 1 0.0 1.319627 -1.916090 -3.926679 - 54 1 0.0 2.911949 -2.068922 -4.254978 - 55 2 0.0 -6.098648 -5.773346 0.752384 - 56 1 0.0 -5.987073 -5.172163 -0.038900 - 57 1 0.0 -6.199880 -5.220412 1.579437 - 58 2 0.0 1.741833 -0.351918 -0.236489 - 59 1 0.0 1.014339 0.121871 -0.732752 - 60 1 0.0 1.486445 -1.309763 -0.104925 - 61 2 0.0 -3.183464 -5.394994 5.460639 - 62 1 0.0 -2.342848 -4.932890 5.178106 - 63 1 0.0 -3.971865 -4.924167 5.064727 - 64 2 0.0 -4.859859 -3.232809 5.157996 - 65 1 0.0 -5.672482 -2.703055 4.915088 - 66 1 0.0 -4.575433 -2.999338 6.087831 - 67 2 0.0 5.092713 -5.571901 -4.906986 - 68 1 0.0 6.069415 -5.425610 -5.063998 - 69 1 0.0 4.584497 -5.350548 -5.739284 - 70 2 0.0 0.215597 2.622788 -6.059661 - 71 1 0.0 -0.503799 2.818436 5.703522 - 72 1 0.0 0.529508 1.680372 -6.175036 - 73 2 0.0 5.126466 3.320205 -3.330533 - 74 1 0.0 5.692113 2.622281 -2.891277 - 75 1 0.0 5.711238 3.949734 -3.842134 - 76 2 0.0 -5.414261 -0.053970 2.447626 - 77 1 0.0 -5.963211 0.304734 1.692652 - 78 1 0.0 -5.678641 0.401463 3.297735 - 79 2 0.0 6.159585 1.248308 -1.079355 - 80 1 0.0 6.185027 2.007231 -1.730039 - 81 1 0.0 5.413576 1.391692 -0.429039 - 82 2 0.0 1.725733 5.472273 -0.629721 - 83 1 0.0 0.857272 5.405113 -0.138534 - 84 1 0.0 2.434604 5.807488 -0.009130 - 85 2 0.0 0.828033 2.829222 3.739893 - 86 1 0.0 0.869621 2.665701 4.725556 - 87 1 0.0 1.752530 2.808418 3.359272 - 88 2 0.0 -5.425616 1.927664 5.000717 - 89 1 0.0 -5.015089 2.839464 4.991322 - 90 1 0.0 -6.120569 1.882398 5.718346 - 91 2 0.0 1.902244 5.866846 2.457404 - 92 1 0.0 1.861895 -6.076935 3.330498 - 93 1 0.0 2.849168 5.834122 2.137615 - 94 2 0.0 6.133369 -2.264550 -4.384985 - 95 1 0.0 -5.843429 -2.027755 -3.525424 - 96 1 0.0 -5.737182 -2.925770 -4.885169 - 97 2 0.0 2.371385 6.070309 -4.782287 - 98 1 0.0 2.648388 5.326323 -4.174213 - 99 1 0.0 2.954078 -5.562773 -4.621251 - 100 2 0.0 -3.326326 -3.153349 0.913007 - 101 1 0.0 -4.198156 -3.059396 0.432292 - 102 1 0.0 -3.489607 -3.168909 1.899464 - 103 2 0.0 -2.175096 3.698318 -0.138868 - 104 1 0.0 -1.566908 2.974916 -0.465665 - 105 1 0.0 -2.094672 3.777839 0.854715 - 106 2 0.0 -0.890081 -1.780517 5.722169 - 107 1 0.0 -0.151938 -1.899207 5.058048 - 108 1 0.0 -1.722994 -2.211788 5.375382 - 109 2 0.0 -2.156232 3.861395 5.471527 - 110 1 0.0 -2.929867 4.037608 6.080162 - 111 1 0.0 -2.449244 3.265233 4.724041 - 112 2 0.0 3.520437 2.002611 5.775008 - 113 1 0.0 4.517416 1.925662 5.785595 - 114 1 0.0 3.254700 2.821151 5.265719 - 115 2 0.0 4.289063 -2.339736 -0.648419 - 116 1 0.0 4.864289 -1.820379 -1.280387 - 117 1 0.0 3.697673 -1.711439 -0.142948 - 118 2 0.0 0.826767 2.414669 0.780118 - 119 1 0.0 0.085812 2.770288 1.349786 - 120 1 0.0 0.440828 1.904142 0.011735 - 121 2 0.0 0.763649 -3.900163 5.373770 - 122 1 0.0 0.034103 -4.577614 5.279843 - 123 1 0.0 0.520885 -3.246042 6.090143 - 124 2 0.0 1.682608 2.183830 -2.188396 - 125 1 0.0 1.104204 1.614168 -2.772292 - 126 1 0.0 1.113365 2.842317 -1.696098 - 127 2 0.0 -1.865852 0.476611 -3.361031 - 128 1 0.0 -2.590150 -0.200353 -3.491845 - 129 1 0.0 -2.253618 1.396165 -3.424733 - 130 2 0.0 -5.451384 4.959717 6.032314 - 131 1 0.0 -5.379749 4.445625 5.177576 - 132 1 0.0 -6.109154 5.704401 5.919248 - 133 2 0.0 -2.640019 -0.078671 2.761108 - 134 1 0.0 -2.601296 0.270220 1.824745 - 135 1 0.0 -3.193034 0.536224 3.323316 - 136 2 0.0 1.482256 -0.366755 4.667777 - 137 1 0.0 1.837862 0.229030 3.947648 - 138 1 0.0 2.024971 -0.245552 5.498902 - 139 2 0.0 -0.738929 4.388469 -3.143530 - 140 1 0.0 -0.582944 3.548192 -3.662764 - 141 1 0.0 -0.214216 4.356875 -2.292838 - 142 2 0.0 -3.715003 -1.014868 -5.330166 - 143 1 0.0 -3.214790 -0.541642 -4.605015 - 144 1 0.0 -3.082567 -1.263580 -6.063764 - 145 2 0.0 0.400215 -4.090087 -0.711806 - 146 1 0.0 0.645050 -4.193102 0.252270 - 147 1 0.0 0.868948 -4.789529 -1.251316 - 148 2 0.0 -5.629291 -3.974186 -1.660954 - 149 1 0.0 -4.947003 -4.382179 -2.267605 - 150 1 0.0 -5.413299 -3.008283 -1.518202 - 151 2 0.0 4.093899 -4.648511 2.029597 - 152 1 0.0 3.403667 -4.364663 2.695186 - 153 1 0.0 4.159260 -5.646345 2.022135 - 154 2 0.0 5.435511 -0.134973 5.979386 - 155 1 0.0 5.179388 -1.100297 5.928876 - 156 1 0.0 5.873838 0.138811 5.123284 - 157 2 0.0 -0.270620 5.816377 4.901602 - 158 1 0.0 0.394341 -5.866405 4.902490 - 159 1 0.0 -0.858091 5.892180 5.707289 - 160 2 0.0 -0.528477 -1.111305 1.429879 - 161 1 0.0 -1.197408 -0.606002 0.884718 - 162 1 0.0 -0.718780 -2.090997 1.366725 - 163 2 0.0 -5.635860 4.252550 -1.351189 - 164 1 0.0 -6.073457 4.823935 -0.656906 - 165 1 0.0 -5.631624 4.736056 -2.226520 - 166 2 0.0 -1.568994 2.488742 2.497858 - 167 1 0.0 -2.330183 2.917372 2.984547 - 168 1 0.0 -1.822093 2.348533 1.540631 - 169 2 0.0 4.228264 3.998557 0.334220 - 170 1 0.0 4.789327 4.433971 1.038225 - 171 1 0.0 4.818879 3.644218 -0.390775 - 172 2 0.0 -0.412904 -4.912596 2.410280 - 173 1 0.0 -0.927616 -5.204995 3.216242 - 174 1 0.0 -0.457189 -5.625054 1.709964 - 175 2 0.0 5.895860 -5.408636 4.309900 - 176 1 0.0 5.437813 6.198653 3.972410 - 177 1 0.0 -6.100726 -5.605517 5.189493 - 178 2 0.0 4.251864 -0.301918 -3.180249 - 179 1 0.0 4.092113 -1.120875 -2.629079 - 180 1 0.0 4.869654 0.313771 -2.691104 - 181 2 0.0 -4.393010 -0.410815 -2.468928 - 182 1 0.0 -5.228243 -0.897501 -2.724901 - 183 1 0.0 -3.904295 -0.932472 -1.769619 - 184 2 0.0 3.491824 3.790349 3.554151 - 185 1 0.0 3.077936 3.152583 4.203729 - 186 1 0.0 2.779638 4.366109 3.152539 - 187 2 0.0 3.288375 -3.467401 -6.126581 - 188 1 0.0 3.372683 -4.236232 -5.492711 - 189 1 0.0 3.288950 -3.808746 5.363142 - 190 2 0.0 -2.417564 -2.802786 3.477418 - 191 1 0.0 -2.613169 -3.436359 2.728871 - 192 1 0.0 -1.763795 -2.112445 3.167553 diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/water.data-h2o-36 b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/water.data-h2o-36 deleted file mode 100644 index 5501c0d17a..0000000000 --- a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/water.data-h2o-36 +++ /dev/null @@ -1,52 +0,0 @@ -Generated by RuNNerUC, original comment lines: 7.1142 - -36 atoms -2 atom types - --4.0 4.0 xlo xhi --4.0 4.0 ylo yhi --4.0 4.0 zlo zhi - -Masses - -1 1.0079 -2 15.9994 - -Atoms - - 1 2 0.0 0.544077 -3.475781 -2.618007 - 2 1 0.0 1.081703 -3.556415 -1.778688 - 3 1 0.0 1.083753 -3.004392 -3.315533 - 4 2 0.0 -1.191307 2.646627 1.223969 - 5 1 0.0 -1.724920 2.459640 0.399170 - 6 1 0.0 -0.719194 3.522487 1.124081 - 7 2 0.0 -2.931925 1.598787 -3.456225 - 8 1 0.0 -2.428998 1.041042 2.997688 - 9 1 0.0 -3.038337 1.089462 -2.602255 - 10 2 0.0 -2.947261 -1.617169 -1.266127 - 11 1 0.0 -2.241175 -2.258399 -0.965683 - 12 1 0.0 -2.823269 -1.416117 -2.237829 - 13 2 0.0 2.058883 -2.737490 0.983363 - 14 1 0.0 1.934859 -3.121965 0.068597 - 15 1 0.0 2.139471 -3.479642 1.648732 - 16 2 0.0 2.533993 -0.743316 3.466309 - 17 1 0.0 2.483157 0.058869 2.871402 - 18 1 0.0 2.962327 -0.488699 -2.780889 - 19 2 0.0 2.592498 1.794439 -0.178947 - 20 1 0.0 2.122268 1.276868 -0.893792 - 21 1 0.0 1.918028 2.261622 0.392743 - 22 2 0.0 -1.135168 -0.397887 2.351273 - 23 1 0.0 -1.102596 -0.145078 3.318241 - 24 1 0.0 -0.237429 -0.731470 2.063547 - 25 2 0.0 -0.359413 0.081378 -1.756088 - 26 1 0.0 -1.161017 0.672602 -1.844886 - 27 1 0.0 0.447276 0.640221 -1.563866 - 28 2 0.0 -2.457273 -2.790500 3.260410 - 29 1 0.0 -3.151585 -3.426150 -3.516333 - 30 1 0.0 -2.501820 -1.939593 -3.330369 - 31 2 0.0 1.659226 1.974005 2.566723 - 32 1 0.0 1.365996 1.154625 2.074144 - 33 1 0.0 2.578998 2.230303 2.269518 - 34 2 0.0 -0.395367 -2.086709 -0.067560 - 35 1 0.0 -0.713219 -2.709677 0.647199 - 36 1 0.0 -1.068895 -1.359421 -0.199518 diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/water.data-h2o-768 b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/water.data-h2o-768 deleted file mode 100644 index dbc80fc733..0000000000 --- a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/water.data-h2o-768 +++ /dev/null @@ -1,785 +0,0 @@ -LAMMPS data file via BUILD_WATER.f - -768 atoms -2 atom types - - 0.0 19.7309 xlo xhi - 0.0 19.7309 ylo yhi - 0.0 19.7309 zlo zhi - 0.0 0.0 0.0 xy xz yz - -Masses - -1 1.00794 -2 15.9994 - -Atoms # atomic - - 1 2 0.0 8.146092 8.175816 9.503143 - 2 1 0.0 8.695513 7.381915 9.763635 - 3 1 0.0 7.445590 7.895530 8.846838 - 4 2 0.0 -0.648941 -2.340617 -6.986901 - 5 1 0.0 -1.261110 -3.117675 -7.133292 - 6 1 0.0 0.047713 -2.587406 -6.313277 - 7 2 0.0 1.457827 9.545324 1.240768 - 8 1 0.0 1.750316 9.523045 2.196777 - 9 1 0.0 1.719245 8.690652 0.792219 -10 2 0.0 3.050964 6.967016 9.109649 -11 1 0.0 3.119442 7.771068 9.700252 -12 1 0.0 3.453080 6.177573 9.573420 -13 2 0.0 5.411645 8.246592 1.238461 -14 1 0.0 5.042420 8.839551 0.522869 -15 1 0.0 4.748851 7.528694 1.451360 -16 2 0.0 -0.312447 4.555391 -4.768318 -17 1 0.0 0.555938 4.273801 -4.360133 -18 1 0.0 -0.136922 5.192778 -5.518603 -19 2 0.0 -2.746843 1.568327 -4.415606 -20 1 0.0 -1.894341 2.090891 -4.428560 -21 1 0.0 -2.702711 0.841498 -5.101005 -22 2 0.0 7.830666 -8.864947 -0.826576 -23 1 0.0 7.829396 -9.598479 -0.146923 -24 1 0.0 8.691264 -8.358901 -0.769222 -25 2 0.0 5.859306 -0.348997 3.613676 -26 1 0.0 5.903731 -1.320701 3.381689 -27 1 0.0 6.244709 0.190386 2.864989 -28 2 0.0 0.216545 3.043623 7.834498 -29 1 0.0 1.062774 2.566764 7.596799 -30 1 0.0 -0.316154 3.210819 7.004873 -31 2 0.0 7.317199 2.132506 -7.458793 -32 1 0.0 8.268678 2.438977 -7.486438 -33 1 0.0 6.908322 2.393222 -6.584238 -34 2 0.0 -4.489069 9.737456 -5.378497 -35 1 0.0 -3.915846 8.975169 -5.679051 -36 1 0.0 -3.915952 -9.292732 -4.953524 -37 2 0.0 -1.601990 -9.056354 5.986024 -38 1 0.0 -1.063218 -8.271736 5.679266 -39 1 0.0 -1.114855 -9.528398 6.720784 -40 2 0.0 -5.639013 2.992153 3.547275 -41 1 0.0 -5.043844 2.958397 2.744383 -42 1 0.0 -6.022792 2.084292 3.716097 -43 2 0.0 -0.552248 -4.307806 0.651525 -44 1 0.0 -0.568731 -5.269545 0.378054 -45 1 0.0 -1.322177 -4.121591 1.261880 -46 2 0.0 -4.070723 -1.892089 8.339834 -47 1 0.0 -4.406641 -2.708358 8.809796 -48 1 0.0 -3.617193 -1.291351 8.998183 -49 2 0.0 3.665194 -7.341317 -6.939547 -50 1 0.0 4.309453 -8.050832 -6.654031 -51 1 0.0 3.734576 -7.206284 -7.927956 -52 2 0.0 2.374664 -6.849559 -2.935218 -53 1 0.0 3.180464 -7.423653 -3.080486 -54 1 0.0 1.766832 -6.922032 -3.725969 -55 2 0.0 -4.552459 -6.461823 -6.117266 -56 1 0.0 -3.664306 -6.284179 -6.541091 -57 1 0.0 -4.455275 -7.179941 -5.428164 -58 2 0.0 -2.121390 -1.693805 2.414748 -59 1 0.0 -2.037666 -2.684947 2.311654 -60 1 0.0 -1.412169 -1.241366 1.874097 -61 2 0.0 1.988704 -9.356247 8.570822 -62 1 0.0 1.230994 -8.762854 8.842412 -63 1 0.0 1.658850 9.435420 8.475315 -64 2 0.0 -3.409299 6.436516 -4.652317 -65 1 0.0 -3.012075 5.959257 -3.868457 -66 1 0.0 -3.026182 7.358389 -4.710395 -67 2 0.0 -6.399535 5.640999 -7.697066 -68 1 0.0 -5.903897 4.799105 -7.910508 -69 1 0.0 -6.853846 5.978466 -8.521516 -70 2 0.0 -7.254331 -3.300686 -3.255012 -71 1 0.0 -7.802127 -2.465167 -3.297771 -72 1 0.0 -6.508803 -3.177302 -2.600059 -73 2 0.0 0.674346 -2.989249 5.966171 -74 1 0.0 1.260206 -2.248103 6.293997 -75 1 0.0 0.091964 -2.651540 5.226722 -76 2 0.0 -9.629974 4.871715 6.989957 -77 1 0.0 -9.595904 5.032189 7.976408 -78 1 0.0 -8.777844 4.441000 6.692702 -79 2 0.0 8.815069 4.809842 -7.012005 -80 1 0.0 9.489868 5.023925 -7.718273 -81 1 0.0 8.689892 5.604986 -6.418645 -82 2 0.0 -8.236796 2.863286 9.359241 -83 1 0.0 -8.261452 2.078400 -9.752465 -84 1 0.0 -7.780286 3.629863 9.810858 -85 2 0.0 -2.442904 -7.880466 -2.565553 -86 1 0.0 -1.699702 -7.233648 -2.736657 -87 1 0.0 -2.269993 -8.727442 -3.068279 -88 2 0.0 0.784306 1.886938 -1.544831 -89 1 0.0 0.370614 1.166947 -0.987631 -90 1 0.0 1.524116 1.499243 -2.094717 -91 2 0.0 -5.122708 -9.596547 9.805119 -92 1 0.0 -4.654734 9.400495 9.312659 -93 1 0.0 -4.466814 -9.113090 -9.346020 -94 2 0.0 3.646996 5.375810 -8.345535 -95 1 0.0 3.740407 6.115227 -7.678799 -96 1 0.0 2.736378 4.969945 -8.267765 -97 2 0.0 -4.525966 -4.803608 -1.527062 -98 1 0.0 -3.564429 -4.755876 -1.256565 -99 1 0.0 -4.995770 -5.487300 -0.968627 -100 2 0.0 -7.888477 0.962955 -6.906463 -101 1 0.0 -7.669991 1.057944 -7.877669 -102 1 0.0 -8.651010 0.325305 -6.797175 -103 2 0.0 -2.791735 4.221761 5.851349 -104 1 0.0 -2.395400 3.700634 6.607223 -105 1 0.0 -2.064496 4.699226 5.358246 -106 2 0.0 6.380223 7.145988 -2.043507 -107 1 0.0 6.604816 7.877112 -2.687724 -108 1 0.0 6.396842 7.506680 -1.110970 -109 2 0.0 6.324263 5.470732 6.300853 -110 1 0.0 6.164663 6.117189 7.046924 -111 1 0.0 5.835940 5.777449 5.483868 -112 2 0.0 -7.303614 1.201642 -2.417690 -113 1 0.0 -6.510124 0.623206 -2.606863 -114 1 0.0 -7.036984 2.163521 -2.478502 -115 2 0.0 -7.418771 9.022069 5.400086 -116 1 0.0 -7.403966 8.757654 6.364381 -117 1 0.0 -6.782475 8.446205 4.886756 -118 2 0.0 -1.124527 5.892657 3.708795 -119 1 0.0 -0.759406 5.034448 4.069578 -120 1 0.0 -1.088008 6.595305 4.419395 -121 2 0.0 7.862676 2.667454 8.141660 -122 1 0.0 7.870703 3.485347 8.716975 -123 1 0.0 7.562431 2.911500 7.219546 -124 2 0.0 -3.432235 4.549089 -9.835016 -125 1 0.0 -4.155623 5.024928 9.395551 -126 1 0.0 -2.803984 4.120810 9.246318 -127 2 0.0 9.308164 -1.464703 -7.164929 -128 1 0.0 9.474730 -1.990145 -6.330564 -129 1 0.0 8.669044 -1.963108 -7.750692 -130 2 0.0 -5.772827 -0.029641 1.579903 -131 1 0.0 -4.848102 0.019179 1.202410 -132 1 0.0 -6.429013 -0.166263 0.837775 -133 2 0.0 2.786796 -3.213622 2.212127 -134 1 0.0 2.304196 -3.992386 2.612907 -135 1 0.0 2.335610 -2.364571 2.486978 -136 2 0.0 5.143558 9.806757 -3.222747 -137 1 0.0 5.881948 -9.404640 -2.792696 -138 1 0.0 4.790817 9.130821 -2.575688 -139 2 0.0 -7.871195 3.421956 0.726159 -140 1 0.0 -8.367353 4.277970 0.871309 -141 1 0.0 -7.472189 3.419329 -0.190785 -142 2 0.0 -8.083693 -3.677550 4.327839 -143 1 0.0 -7.628094 -3.315249 3.514716 -144 1 0.0 -9.058546 -3.795703 4.138893 -145 2 0.0 8.708323 7.472737 2.766567 -146 1 0.0 8.190471 8.123070 3.322351 -147 1 0.0 9.597398 7.304380 3.192244 -148 2 0.0 2.144425 -8.829829 -1.081773 -149 1 0.0 1.901563 -8.884327 -2.050302 -150 1 0.0 1.538740 -9.423827 -0.552328 -151 2 0.0 0.628307 -5.429599 9.688035 -152 1 0.0 1.422720 -6.036432 9.713742 -153 1 0.0 0.776660 -4.715086 9.004322 -154 2 0.0 -5.930370 8.612388 -2.524866 -155 1 0.0 -6.547238 8.853755 -3.274009 -156 1 0.0 -5.707887 9.433149 -1.998697 -157 2 0.0 -9.270072 1.916333 2.981610 -158 1 0.0 -9.537950 1.348799 2.203056 -159 1 0.0 9.727661 2.563692 3.190076 -160 2 0.0 1.707058 0.129196 7.489601 -161 1 0.0 2.415723 0.775503 7.772587 -162 1 0.0 2.104489 -0.554131 6.877136 -163 2 0.0 9.247027 -0.305438 -4.153472 -164 1 0.0 9.255133 -1.302845 -4.224973 -165 1 0.0 9.363782 -0.038893 -3.196747 -166 2 0.0 -8.621631 -9.299146 2.494840 -167 1 0.0 -8.487351 -9.292756 3.485763 -168 1 0.0 -9.572306 -9.069956 2.285821 -169 2 0.0 5.102113 -7.126110 -2.308541 -170 1 0.0 4.886138 -8.058325 -2.598937 -171 1 0.0 6.046700 -7.089003 -1.982384 -172 2 0.0 5.133104 -7.455012 9.613800 -173 1 0.0 4.963233 -7.664664 8.650894 -174 1 0.0 5.847991 -6.759138 9.682324 -175 2 0.0 -7.357778 -5.085727 0.653667 -176 1 0.0 -7.893148 -5.606131 1.318919 -177 1 0.0 -6.401376 -5.374653 0.696294 -178 2 0.0 -1.698588 7.899402 8.616415 -179 1 0.0 -2.695834 7.931060 8.549340 -180 1 0.0 -1.436120 7.480145 9.485515 -181 2 0.0 4.116086 -4.920753 8.459567 -182 1 0.0 4.811257 -5.167047 7.784232 -183 1 0.0 3.991872 -3.928505 8.463386 -184 2 0.0 -4.431477 8.026773 2.024374 -185 1 0.0 -3.589613 7.584588 2.333790 -186 1 0.0 -5.003937 8.243923 2.815029 -187 2 0.0 -4.413204 5.329754 0.238133 -188 1 0.0 -4.809559 5.499234 1.140451 -189 1 0.0 -5.123696 4.993958 -0.380285 -190 2 0.0 -5.358914 2.470083 -8.403967 -191 1 0.0 -4.605309 2.199592 -7.804874 -192 1 0.0 -5.021452 2.569208 -9.340073 -193 2 0.0 6.618430 7.538342 -7.715023 -194 1 0.0 6.701058 6.964786 -8.530012 -195 1 0.0 5.907798 8.226326 -7.862267 -196 2 0.0 3.936896 4.145693 2.651834 -197 1 0.0 4.274548 3.479083 3.316380 -198 1 0.0 3.290906 4.764322 3.099043 -199 2 0.0 9.394972 -0.642165 7.293398 -200 1 0.0 -9.582162 -0.228934 7.804420 -201 1 0.0 9.020355 -1.409351 7.814059 -202 2 0.0 -8.595830 -6.770640 -9.352237 -203 1 0.0 -8.685624 -5.875901 -8.914768 -204 1 0.0 -9.176349 -7.432984 -8.878637 -205 2 0.0 0.876002 1.243773 -4.421983 -206 1 0.0 0.502946 0.975305 -5.310102 -207 1 0.0 1.671281 1.834274 -4.559241 -208 2 0.0 -7.448560 -4.533663 8.886024 -209 1 0.0 -8.209191 -4.690866 9.515888 -210 1 0.0 -6.726844 -4.024900 9.355371 -211 2 0.0 -8.116472 4.101557 4.482834 -212 1 0.0 -8.326429 3.887364 3.528875 -213 1 0.0 -7.621934 4.969513 4.528509 -214 2 0.0 9.087291 -7.502163 5.326608 -215 1 0.0 9.661746 -7.476452 6.144741 -216 1 0.0 8.819388 -6.571329 5.078058 -217 2 0.0 5.868089 -4.246555 -7.090597 -218 1 0.0 5.297481 -4.329382 -6.273563 -219 1 0.0 5.425287 -3.634421 -7.745745 -220 2 0.0 9.421949 -4.498548 7.297052 -221 1 0.0 8.838440 -5.178714 7.740776 -222 1 0.0 8.864048 -3.914573 6.707375 -223 2 0.0 6.698764 9.066894 7.181988 -224 1 0.0 5.820211 8.871518 6.746129 -225 1 0.0 7.180313 9.771181 6.660365 -226 2 0.0 -3.712577 -5.929718 3.881319 -227 1 0.0 -3.700617 -5.317478 3.090737 -228 1 0.0 -4.337025 -6.690469 3.704339 -229 2 0.0 7.273276 9.694908 3.594331 -230 1 0.0 6.677032 -9.239315 3.693679 -231 1 0.0 6.957844 9.136062 2.827394 -232 2 0.0 -7.759655 -7.439841 5.636521 -233 1 0.0 -8.279714 -8.193580 5.234755 -234 1 0.0 -7.264863 -6.954711 4.915530 -235 2 0.0 -4.015040 6.527266 4.848873 -236 1 0.0 -3.082725 6.172318 4.779590 -237 1 0.0 -4.549707 5.942806 5.459232 -238 2 0.0 -6.227861 3.572288 -5.186352 -239 1 0.0 -6.817031 3.475884 -4.384115 -240 1 0.0 -6.193620 2.703891 -5.681039 -241 2 0.0 -4.259415 -4.800757 9.795822 -242 1 0.0 -4.013172 -4.586617 8.850567 -243 1 0.0 -3.723027 -5.583753 -9.620066 -244 2 0.0 -0.023555 -6.771664 -4.594676 -245 1 0.0 0.813481 -7.315567 -4.535191 -246 1 0.0 -0.582301 -6.929684 -3.780531 -247 2 0.0 3.198847 0.966297 -2.637015 -248 1 0.0 2.457974 1.158101 -3.280690 -249 1 0.0 3.909862 1.663317 -2.729867 -250 2 0.0 7.405683 -1.158627 -9.342166 -251 1 0.0 6.457217 -0.890865 -9.172709 -252 1 0.0 8.010818 -0.644752 -8.734100 -253 2 0.0 -4.863641 -9.546506 6.927163 -254 1 0.0 -4.442015 9.783831 6.113642 -255 1 0.0 -4.230176 -9.613255 7.698050 -256 2 0.0 3.554390 -2.760560 -7.525742 -257 1 0.0 4.197761 -2.220737 -6.982912 -258 1 0.0 3.062352 -2.158887 -8.154939 -259 2 0.0 5.790796 4.342776 -2.657404 -260 1 0.0 6.081752 3.764874 -1.894925 -261 1 0.0 6.333443 4.123086 -3.468127 -262 2 0.0 9.077585 -5.107375 -2.867577 -263 1 0.0 8.790411 -4.250612 -2.439220 -264 1 0.0 8.433046 -5.832960 -2.626547 -265 2 0.0 8.430582 0.933430 0.349905 -266 1 0.0 8.244280 0.794876 -0.622769 -267 1 0.0 7.600787 1.255530 0.805636 -268 2 0.0 -7.101550 -8.934833 -6.853252 -269 1 0.0 -7.661523 -9.474065 -6.224237 -270 1 0.0 -6.320736 -8.551801 -6.359678 -271 2 0.0 7.462820 -4.360788 -0.135335 -272 1 0.0 6.952387 -3.672086 -0.650260 -273 1 0.0 7.158626 -4.357976 0.817271 -274 2 0.0 -7.573806 7.473411 2.699432 -275 1 0.0 -8.453263 7.644038 2.255088 -276 1 0.0 -7.404956 8.179945 3.386672 -277 2 0.0 9.110124 5.543813 9.611053 -278 1 0.0 9.763755 4.869367 9.267705 -279 1 0.0 9.116434 6.347230 9.015668 -280 2 0.0 3.871859 3.027359 9.719076 -281 1 0.0 3.959369 3.799889 9.090157 -282 1 0.0 3.685563 2.193720 9.199134 -283 2 0.0 7.750245 -6.674759 -4.620366 -284 1 0.0 8.408725 -6.623014 -5.371183 -285 1 0.0 7.615821 -5.763320 -4.231509 -286 2 0.0 4.022740 -6.755903 0.447577 -287 1 0.0 4.745458 -6.098102 0.235500 -288 1 0.0 3.271331 -6.646856 -0.203186 -289 2 0.0 1.337742 9.515378 -7.876257 -290 1 0.0 2.105829 8.889188 -8.010152 -291 1 0.0 1.537023 -9.343246 -8.322911 -292 2 0.0 -8.366464 -0.945224 -9.047274 -293 1 0.0 -8.934292 -0.185352 -8.730783 -294 1 0.0 -7.444493 -0.851398 -8.671553 -295 2 0.0 6.796349 -2.433627 7.273050 -296 1 0.0 6.225920 -1.873691 6.672149 -297 1 0.0 6.216506 -3.058280 7.796110 -298 2 0.0 6.029855 -7.158037 2.307396 -299 1 0.0 6.054712 -8.133167 2.087163 -300 1 0.0 6.392533 -6.633077 1.537408 -301 2 0.0 -2.801225 7.622347 -1.294480 -302 1 0.0 -2.760764 8.480277 -0.782309 -303 1 0.0 -2.327585 7.733102 -2.168207 -304 2 0.0 2.660795 -3.983464 -2.992304 -305 1 0.0 3.000453 -4.450746 -3.808564 -306 1 0.0 3.102390 -3.089872 -2.911760 -307 2 0.0 -9.637999 8.581355 7.280744 -308 1 0.0 9.244006 8.082383 7.455329 -309 1 0.0 -8.884242 7.931922 7.180310 -310 2 0.0 3.180759 0.156765 3.844718 -311 1 0.0 2.497145 0.469586 3.185314 -312 1 0.0 3.287966 -0.834566 3.768764 -313 2 0.0 4.433119 -8.866661 6.074526 -314 1 0.0 4.600341 -9.602598 6.730600 -315 1 0.0 4.423239 -9.242186 5.147766 -316 2 0.0 6.110623 1.966616 5.081876 -317 1 0.0 6.947708 2.095931 5.613446 -318 1 0.0 5.354098 1.749905 5.698890 -319 2 0.0 -3.929548 -2.356438 -5.030748 -320 1 0.0 -4.457271 -2.834068 -5.733156 -321 1 0.0 -4.529512 -1.732976 -4.529411 -322 2 0.0 -2.090869 -7.272756 0.987889 -323 1 0.0 -1.442905 -8.033841 1.017742 -324 1 0.0 -1.653683 -6.479206 0.564634 -325 2 0.0 -2.459980 -2.061770 6.125679 -326 1 0.0 -1.953251 -2.838250 5.751105 -327 1 0.0 -1.833155 -1.465248 6.626929 -328 2 0.0 -6.788122 5.323385 -3.171212 -329 1 0.0 -5.903059 5.712268 -2.915413 -330 1 0.0 -7.466263 5.549748 -2.472009 -331 2 0.0 -0.176237 -1.258054 -4.418823 -332 1 0.0 0.462430 -1.475519 -3.680708 -333 1 0.0 0.231696 -0.571986 -5.021236 -334 2 0.0 6.873923 4.792593 3.511261 -335 1 0.0 6.176717 5.465129 3.759454 -336 1 0.0 7.761961 5.087394 3.864079 -337 2 0.0 1.958748 7.192444 -3.148737 -338 1 0.0 1.005709 6.912889 -3.032269 -339 1 0.0 2.014095 8.190832 -3.161284 -340 2 0.0 -2.812414 0.663610 -0.065130 -341 1 0.0 -3.164274 0.466041 0.849835 -342 1 0.0 -1.829416 0.839773 -0.013359 -343 2 0.0 1.285095 -1.213281 -8.926999 -344 1 0.0 1.918044 -0.440211 -8.968695 -345 1 0.0 0.548660 -1.077225 -9.589685 -346 2 0.0 9.284252 -8.944012 -3.233563 -347 1 0.0 8.506420 -8.335960 -3.392464 -348 1 0.0 9.027028 -9.648316 -2.571906 -349 2 0.0 1.026062 6.687290 5.748419 -350 1 0.0 0.051248 6.475281 5.817630 -351 1 0.0 1.539612 6.103435 6.377211 -352 2 0.0 4.317142 6.835462 3.324124 -353 1 0.0 4.455392 6.944195 4.308534 -354 1 0.0 5.107247 6.369333 2.926057 -355 2 0.0 -4.869548 0.424979 -6.656699 -356 1 0.0 -5.682750 0.349545 -6.079627 -357 1 0.0 -5.021689 1.121826 -7.357597 -358 2 0.0 -7.606322 2.295211 6.680292 -359 1 0.0 -7.383543 1.888541 5.794296 -360 1 0.0 -8.439520 2.841745 6.596133 -361 2 0.0 6.568463 -1.532435 0.108478 -362 1 0.0 5.980321 -0.934506 0.653061 -363 1 0.0 6.149661 -1.686806 -0.786382 -364 2 0.0 -1.112442 -1.769848 -1.416762 -365 1 0.0 -1.162294 -1.505675 -2.379948 -366 1 0.0 -0.154367 -1.827461 -1.136098 -367 2 0.0 -1.345945 -6.303124 7.832518 -368 1 0.0 -2.221823 -6.608063 8.206483 -369 1 0.0 -0.886558 -5.714168 8.497419 -370 2 0.0 -9.458086 3.113072 -4.583654 -371 1 0.0 9.833051 3.642433 -3.858103 -372 1 0.0 -8.813456 2.464393 -4.179096 -373 2 0.0 -5.469477 7.055455 9.665181 -374 1 0.0 -4.526603 7.295811 -9.834984 -375 1 0.0 -5.509656 6.096837 9.383336 -376 2 0.0 -5.635593 -3.416325 3.009528 -377 1 0.0 -6.544023 -3.575720 2.623072 -378 1 0.0 -5.507285 -4.000147 3.811207 -379 2 0.0 0.090257 5.862392 -9.413984 -380 1 0.0 0.292515 6.516051 9.587610 -381 1 0.0 -0.583749 5.198827 -9.738635 -382 2 0.0 -8.891406 -0.882347 3.231834 -383 1 0.0 -8.341960 -0.123146 3.580722 -384 1 0.0 -9.803671 -0.848753 3.640054 -385 2 0.0 -2.336468 6.027634 -7.185886 -386 1 0.0 -1.603688 6.681302 -6.996809 -387 1 0.0 -2.958351 6.412196 -7.868069 -388 2 0.0 2.253219 -5.270065 5.273186 -389 1 0.0 1.598465 -5.325522 4.519381 -390 1 0.0 2.078302 -4.442365 5.806400 -391 2 0.0 0.749866 3.761148 4.025411 -392 1 0.0 0.044131 4.388740 4.354145 -393 1 0.0 1.589668 4.271455 3.840156 -394 2 0.0 0.058719 -5.317676 -7.261317 -395 1 0.0 0.046547 -4.860609 -6.371968 -396 1 0.0 -0.776009 -5.091893 -7.763563 -397 2 0.0 -0.780276 0.791576 4.351884 -398 1 0.0 0.036013 0.272672 4.605679 -399 1 0.0 -0.641438 1.758023 4.567994 -400 2 0.0 -5.068889 0.039612 6.124301 -401 1 0.0 -4.171327 -0.368663 6.290716 -402 1 0.0 -4.978440 0.786194 5.465185 -403 2 0.0 -9.317453 -6.539071 -0.860282 -404 1 0.0 -8.877151 -6.810862 -1.716006 -405 1 0.0 -9.584079 -7.355800 -0.348555 -406 2 0.0 1.466844 -9.703353 4.410279 -407 1 0.0 0.731342 9.366914 4.259747 -408 1 0.0 2.347105 9.597884 4.208862 -409 2 0.0 -2.566626 -0.128880 -9.534465 -410 1 0.0 -1.895767 -0.859772 -9.659946 -411 1 0.0 -3.183281 -0.103764 9.409558 -412 2 0.0 -9.093310 -5.991537 2.927458 -413 1 0.0 -9.489133 -6.623645 2.261303 -414 1 0.0 -9.825515 -5.481953 3.379343 -415 2 0.0 3.476298 -4.764137 -5.597214 -416 1 0.0 3.113871 -4.033587 -6.175956 -417 1 0.0 3.817811 -5.507048 -6.172933 -418 2 0.0 -0.196336 5.026832 0.428892 -419 1 0.0 0.461963 4.458281 0.922240 -420 1 0.0 -0.770368 5.517359 1.084536 -421 2 0.0 -9.664811 -3.225047 1.681090 -422 1 0.0 9.163429 -3.051783 1.287054 -423 1 0.0 -8.978787 -2.685812 1.192626 -424 2 0.0 5.878143 -3.213972 -3.508662 -425 1 0.0 6.871295 -3.101866 -3.475765 -426 1 0.0 5.644436 -3.920831 -4.176294 -427 2 0.0 6.936540 6.229052 -4.648912 -428 1 0.0 6.960295 6.356998 -5.640409 -429 1 0.0 5.990566 6.098064 -4.352307 -430 2 0.0 -8.875361 8.433170 -7.622522 -431 1 0.0 -9.176878 8.180155 -8.541799 -432 1 0.0 -8.164252 9.133388 -7.685902 -433 2 0.0 -8.960429 7.939382 -4.721064 -434 1 0.0 -9.612114 8.028855 -3.967870 -435 1 0.0 -8.998289 7.009056 -5.085839 -436 2 0.0 -8.412653 -0.928094 -0.235733 -437 1 0.0 -7.980981 -1.570696 0.397293 -438 1 0.0 -8.162090 0.006746 0.015845 -439 2 0.0 -5.446621 4.476118 6.490451 -440 1 0.0 -6.065906 5.131853 6.058598 -441 1 0.0 -4.883755 4.037863 5.789656 -442 2 0.0 -4.526831 -5.290946 1.285536 -443 1 0.0 -4.089361 -4.399626 1.166507 -444 1 0.0 -4.197234 -5.920615 0.582057 -445 2 0.0 3.000268 5.882226 -0.653164 -446 1 0.0 3.320318 4.977029 -0.932781 -447 1 0.0 3.221941 6.548703 -1.364971 -448 2 0.0 4.724913 0.302536 -9.456871 -449 1 0.0 3.863261 -0.143322 -9.699291 -450 1 0.0 5.124623 -0.154407 -8.662242 -451 2 0.0 -7.584899 -6.387555 -4.225738 -452 1 0.0 -7.357361 -5.457301 -3.937895 -453 1 0.0 -8.449105 -6.378816 -4.728801 -454 2 0.0 9.740005 3.747920 -1.823561 -455 1 0.0 -9.535142 3.466059 -2.667886 -456 1 0.0 -9.519766 4.542080 -1.439647 -457 2 0.0 4.384458 -2.258322 5.471334 -458 1 0.0 4.482899 -1.528602 6.147958 -459 1 0.0 3.961198 -1.890326 4.643428 -460 2 0.0 6.002497 0.613883 -4.801514 -461 1 0.0 6.454039 1.136452 -5.524723 -462 1 0.0 5.192541 1.109626 -4.488127 -463 2 0.0 5.978181 4.858329 -6.888922 -464 1 0.0 6.128913 4.649246 -5.922711 -465 1 0.0 5.109690 5.342866 -6.993552 -466 2 0.0 9.669363 8.796950 -0.469741 -467 1 0.0 9.222476 9.032155 0.393376 -468 1 0.0 -9.296001 8.178794 -0.291122 -469 2 0.0 -4.103366 -5.431198 7.023719 -470 1 0.0 -4.927234 -4.993813 6.663254 -471 1 0.0 -3.403288 -5.462497 6.310339 -472 2 0.0 3.701686 3.371320 -5.982586 -473 1 0.0 3.632450 4.027175 -6.734291 -474 1 0.0 3.226921 2.527254 -6.231887 -475 2 0.0 0.019939 -9.471047 -5.620556 -476 1 0.0 -0.127643 -8.649392 -6.171103 -477 1 0.0 -0.557286 9.519527 -5.965221 -478 2 0.0 -3.900892 4.285350 -2.688832 -479 1 0.0 -4.720367 4.056054 -2.163585 -480 1 0.0 -3.148067 4.485134 -2.061664 -481 2 0.0 -9.785483 -7.834236 -6.038113 -482 1 0.0 9.560885 -8.071786 -6.930155 -483 1 0.0 9.204597 -7.610043 -5.404875 -484 2 0.0 0.636994 -6.718220 1.547091 -485 1 0.0 0.208169 -6.988899 0.685208 -486 1 0.0 0.641337 -5.720776 1.618404 -487 2 0.0 4.636460 7.092764 -5.904051 -488 1 0.0 4.792782 7.461356 -6.820405 -489 1 0.0 5.021362 7.716505 -5.223759 -490 2 0.0 -7.892644 -2.139954 6.923376 -491 1 0.0 -8.749158 -1.629466 6.999453 -492 1 0.0 -7.139822 -1.581757 7.272195 -493 2 0.0 -6.920410 -5.015973 -6.734548 -494 1 0.0 -7.324962 -5.487325 -7.518234 -495 1 0.0 -7.638754 -4.547693 -6.220061 -496 2 0.0 5.374210 1.682544 -0.747411 -497 1 0.0 6.011735 1.805309 -1.507996 -498 1 0.0 4.960070 0.774027 -0.802953 -499 2 0.0 -0.867631 8.710880 3.343337 -500 1 0.0 0.064041 8.357396 3.259459 -501 1 0.0 -1.312564 8.693580 2.447940 -502 2 0.0 5.942948 -9.295135 -6.406698 -503 1 0.0 6.721824 -8.667986 -6.412700 -504 1 0.0 6.153739 9.647998 -5.827853 -505 2 0.0 8.162466 -9.289707 -8.450675 -506 1 0.0 8.094324 -8.352756 -8.793427 -507 1 0.0 8.802704 -9.806723 -9.018821 -508 2 0.0 6.074197 5.588351 0.997491 -509 1 0.0 6.214966 6.258138 1.726579 -510 1 0.0 5.118959 5.612437 0.702633 -511 2 0.0 1.154649 -0.659420 0.099565 -512 1 0.0 1.551042 -0.486708 -0.802124 -513 1 0.0 1.887545 -0.753874 0.773317 -514 2 0.0 6.400963 5.211357 9.489401 -515 1 0.0 5.802048 4.818291 -9.543744 -516 1 0.0 7.353414 5.003441 9.712128 -517 2 0.0 8.073922 -3.094983 4.038137 -518 1 0.0 7.674007 -3.431133 3.185453 -519 1 0.0 7.362565 -2.662556 4.592194 -520 2 0.0 -2.672207 3.632735 1.537366 -521 1 0.0 -3.140570 4.229505 0.885827 -522 1 0.0 -3.224490 2.814389 1.696401 -523 2 0.0 -2.401667 0.867477 6.631391 -524 1 0.0 -3.070485 1.375616 6.088733 -525 1 0.0 -1.653678 0.565082 6.040570 -526 2 0.0 -4.148572 -9.294840 -0.222844 -527 1 0.0 -4.647977 -8.467877 0.035470 -528 1 0.0 -3.607990 -9.614517 0.555345 -529 2 0.0 7.741721 -5.999161 -9.583093 -530 1 0.0 8.453928 -6.332126 -8.965116 -531 1 0.0 7.146408 -5.362277 -9.093215 -532 2 0.0 -4.566492 -1.391229 -1.097981 -533 1 0.0 -3.624199 -1.128435 -0.890562 -534 1 0.0 -4.716045 -1.343816 -2.085597 -535 2 0.0 1.767707 6.176714 -5.945167 -536 1 0.0 1.827964 7.083915 -5.528808 -537 1 0.0 2.256331 5.515562 -5.375847 -538 2 0.0 -7.754320 6.448400 -0.388657 -539 1 0.0 -8.162399 5.756174 0.206568 -540 1 0.0 -7.229787 5.998933 -1.111737 -541 2 0.0 -7.216562 6.599528 6.927787 -542 1 0.0 -6.930965 5.674770 7.179297 -543 1 0.0 -6.576311 7.262991 7.314951 -544 2 0.0 -3.210799 1.376868 3.069266 -545 1 0.0 -3.647001 0.745750 2.427846 -546 1 0.0 -2.941075 2.209747 2.585984 -547 2 0.0 -1.899788 -4.680197 -4.031667 -548 1 0.0 -1.424792 -3.866773 -4.367407 -549 1 0.0 -2.213668 -4.520376 -3.095753 -550 2 0.0 -1.368197 -8.654252 -9.205426 -551 1 0.0 -1.649366 -9.517834 -8.786893 -552 1 0.0 -0.668153 -8.221071 -8.637718 -553 2 0.0 6.409938 -5.096248 5.345428 -554 1 0.0 5.779633 -4.710580 6.019205 -555 1 0.0 7.217152 -5.457190 5.812468 -556 2 0.0 -5.463623 -3.065327 -7.988372 -557 1 0.0 -5.164973 -3.527312 -8.823464 -558 1 0.0 -4.906521 -2.247841 -7.842249 -559 2 0.0 -9.129716 -3.564718 -5.923817 -560 1 0.0 -9.605475 -3.025646 -6.618839 -561 1 0.0 -9.569057 -3.426383 -5.036211 -562 2 0.0 -1.306045 3.483277 -2.187652 -563 1 0.0 -1.317521 2.625198 -2.701041 -564 1 0.0 -1.746921 4.200492 -2.727309 -565 2 0.0 4.493734 0.432920 7.162944 -566 1 0.0 4.387574 1.425177 7.227417 -567 1 0.0 5.363592 0.163231 7.575998 -568 2 0.0 -1.540145 -3.501814 -9.540307 -569 1 0.0 -0.766366 -4.135098 -9.555037 -570 1 0.0 -1.278382 -2.666914 -9.056136 -571 2 0.0 -0.213936 -6.596434 -1.260748 -572 1 0.0 0.417849 -7.240900 -1.691458 -573 1 0.0 -0.641446 -6.028360 -1.963974 -574 2 0.0 -7.547599 -8.677182 -0.265295 -575 1 0.0 -7.891266 -9.330115 0.409665 -576 1 0.0 -8.217426 -7.945645 -0.392512 -577 2 0.0 3.857495 4.794498 7.546310 -578 1 0.0 3.414581 5.446790 8.161406 -579 1 0.0 4.442486 5.287792 6.902534 -580 2 0.0 -0.562608 -5.179646 4.794169 -581 1 0.0 -0.843278 -5.273528 3.838967 -582 1 0.0 -1.251270 -5.597758 5.386560 -583 2 0.0 4.360924 -3.275960 -0.124951 -584 1 0.0 3.494483 -3.292817 0.374044 -585 1 0.0 4.541590 -4.181087 -0.509795 -586 2 0.0 9.744953 -7.960508 8.038522 -587 1 0.0 -9.817657 -8.053313 7.057155 -588 1 0.0 -9.201343 -8.316332 8.546317 -589 2 0.0 1.419073 2.536121 1.317813 -590 1 0.0 0.731593 2.694004 0.608980 -591 1 0.0 2.331506 2.565517 0.909643 -592 2 0.0 3.786552 -0.121799 -6.348594 -593 1 0.0 3.154173 -0.896449 -6.352276 -594 1 0.0 4.723702 -0.457018 -6.251749 -595 2 0.0 -5.870062 -7.118455 8.550116 -596 1 0.0 -6.010467 -8.108071 8.580882 -597 1 0.0 -5.094312 -6.873625 9.131727 -598 2 0.0 2.934218 3.728937 -3.063100 -599 1 0.0 2.702521 3.094547 -2.325627 -600 1 0.0 2.236746 3.678122 -3.777908 -601 2 0.0 -0.404232 3.127205 -8.148191 -602 1 0.0 -1.306196 2.697391 -8.106706 -603 1 0.0 0.254690 2.482531 -8.535770 -604 2 0.0 -1.148565 7.885646 -3.469412 -605 1 0.0 -0.506952 8.603494 -3.199176 -606 1 0.0 -1.398448 7.342824 -2.667599 -607 2 0.0 5.713284 9.362029 -9.682151 -608 1 0.0 5.957776 -9.740643 -8.943497 -609 1 0.0 6.142050 9.665228 9.197687 -610 2 0.0 1.491357 6.825538 2.163088 -611 1 0.0 1.660452 7.541321 2.840630 -612 1 0.0 1.444050 7.233930 1.251508 -613 2 0.0 3.134732 -9.203705 -4.926177 -614 1 0.0 2.415855 -9.167812 -4.231967 -615 1 0.0 3.818068 -8.499040 -4.735128 -616 2 0.0 -4.288759 -7.218257 -8.708826 -617 1 0.0 -4.946448 -7.968835 -8.644972 -618 1 0.0 -3.493046 -7.516277 -9.236106 -619 2 0.0 0.899046 -1.522513 3.647752 -620 1 0.0 1.601420 -0.811026 3.626369 -621 1 0.0 1.047042 -2.113248 4.440929 -622 2 0.0 9.606280 1.204683 -9.123393 -623 1 0.0 9.128286 2.070553 -9.271017 -624 1 0.0 -9.482647 1.046202 9.857255 -625 2 0.0 9.184315 -3.599434 -9.382440 -626 1 0.0 9.673820 -3.715253 -8.518166 -627 1 0.0 8.893590 -4.493487 -9.723246 -628 2 0.0 3.565391 -8.165977 3.486427 -629 1 0.0 3.899669 -8.616004 4.314517 -630 1 0.0 2.681480 -8.556186 3.228671 -631 2 0.0 -5.453383 -0.619622 -9.168003 -632 1 0.0 -6.096369 0.064778 -8.824248 -633 1 0.0 -4.890639 -0.956988 -8.413349 -634 2 0.0 -4.998375 2.051672 8.551119 -635 1 0.0 -5.568849 1.781513 9.326731 -636 1 0.0 -4.950325 1.298952 7.894534 -637 2 0.0 5.944265 -3.797362 2.292083 -638 1 0.0 6.248616 -4.628109 1.826004 -639 1 0.0 5.531905 -3.174315 1.627424 -640 2 0.0 -5.459638 -7.814248 2.455630 -641 1 0.0 -5.945488 -7.073422 2.919449 -642 1 0.0 -4.497948 -7.563749 2.344268 -643 2 0.0 1.884861 -5.109989 -0.420513 -644 1 0.0 2.006072 -4.938730 -1.398254 -645 1 0.0 1.174218 -5.801095 -0.288763 -646 2 0.0 -5.674425 -7.303301 -1.992769 -647 1 0.0 -5.719494 -7.970667 -1.249404 -648 1 0.0 -6.239066 -6.510426 -1.763573 -649 2 0.0 -1.293020 0.608890 -6.792698 -650 1 0.0 -0.545594 1.140933 -6.394848 -651 1 0.0 -0.948657 -0.283675 -7.083802 -652 2 0.0 -0.624308 -1.493986 8.545425 -653 1 0.0 0.033181 -1.073413 7.920264 -654 1 0.0 -1.511177 -1.575934 8.090729 -655 2 0.0 8.691683 -7.823837 2.352285 -656 1 0.0 9.392671 -8.505384 2.142265 -657 1 0.0 8.692224 -7.116425 1.645484 -658 2 0.0 -1.952947 8.897197 -7.704368 -659 1 0.0 -2.561741 8.850762 -8.496336 -660 1 0.0 -1.840753 9.851000 -7.425669 -661 2 0.0 9.790596 5.336687 1.442731 -662 1 0.0 9.577289 6.205698 1.889184 -663 1 0.0 8.946194 4.821734 1.295056 -664 2 0.0 -6.392568 -0.720599 -4.377259 -665 1 0.0 -6.266328 -1.244265 -3.534741 -666 1 0.0 -7.091508 -1.160199 -4.941381 -667 2 0.0 0.373017 7.694447 -0.626037 -668 1 0.0 -0.102239 7.336748 0.177817 -669 1 0.0 1.285191 8.007805 -0.361946 -670 2 0.0 1.936090 1.629205 -7.824072 -671 1 0.0 2.593176 0.942590 -8.135195 -672 1 0.0 1.851750 1.582912 -6.828711 -673 2 0.0 2.542080 -2.537819 8.209340 -674 1 0.0 2.073423 -2.089998 8.970797 -675 1 0.0 3.518825 -2.327085 8.248835 -676 2 0.0 -2.037549 -7.180008 -6.924573 -677 1 0.0 -2.705699 -7.810255 -6.529144 -678 1 0.0 -1.665969 -6.593522 -6.204877 -679 2 0.0 3.499988 -1.490533 -3.827849 -680 1 0.0 3.643479 -2.289932 -3.244435 -681 1 0.0 4.005752 -0.711839 -3.456583 -682 2 0.0 2.976770 2.217011 5.591272 -683 1 0.0 3.129689 1.423622 5.002077 -684 1 0.0 3.018203 1.933594 6.549373 -685 2 0.0 5.951528 2.145151 2.116645 -686 1 0.0 5.875687 3.142262 2.112398 -687 1 0.0 5.253045 1.760315 2.719989 -688 2 0.0 -7.704530 8.875539 9.420313 -689 1 0.0 -6.729879 8.878292 9.196601 -690 1 0.0 -7.856232 8.326998 -9.488296 -691 2 0.0 7.884819 1.732905 -2.710871 -692 1 0.0 8.050732 2.233910 -3.560263 -693 1 0.0 8.540220 2.028744 -2.015940 -694 2 0.0 8.582664 0.012687 4.566386 -695 1 0.0 8.270897 -0.693864 5.201671 -696 1 0.0 9.146351 0.677026 5.057213 -697 2 0.0 3.892730 -0.590689 -0.156211 -698 1 0.0 3.833727 0.135981 0.528237 -699 1 0.0 3.370773 -1.384868 0.154982 -700 2 0.0 6.198942 -1.590434 -6.404031 -701 1 0.0 6.371520 -2.178077 -5.613530 -702 1 0.0 5.512945 -2.017316 -6.993251 -703 2 0.0 -4.362625 -9.822350 4.221312 -704 1 0.0 -3.850240 -9.024827 3.902850 -705 1 0.0 -5.037811 -9.535182 4.900766 -706 2 0.0 -2.906446 -4.446404 -7.030401 -707 1 0.0 -2.708927 -5.391640 -7.290239 -708 1 0.0 -2.707116 -4.319225 -6.058756 -709 2 0.0 -1.643268 9.451290 0.666300 -710 1 0.0 -1.905310 9.156012 1.585074 -711 1 0.0 -0.797212 8.991235 0.396968 -712 2 0.0 -5.115127 2.559399 0.630311 -713 1 0.0 -5.057170 1.762251 0.029314 -714 1 0.0 -4.334301 3.161089 0.462143 -715 2 0.0 9.696324 6.350811 -2.610263 -716 1 0.0 9.480896 7.118593 -2.006853 -717 1 0.0 -9.141013 5.974665 -2.365034 -718 2 0.0 -5.862573 -3.638541 5.948732 -719 1 0.0 -5.979396 -2.706039 6.290481 -720 1 0.0 -6.749375 -4.100323 5.930298 -721 2 0.0 1.135919 -7.172323 7.110141 -722 1 0.0 0.355559 -6.585093 6.895204 -723 1 0.0 1.816291 -7.102825 6.380576 -724 2 0.0 3.544529 8.527325 -1.205607 -725 1 0.0 3.766522 9.084743 -2.005610 -726 1 0.0 2.904714 9.024846 -0.619852 -727 2 0.0 8.327165 8.952148 -6.070697 -728 1 0.0 7.614462 9.592112 -6.357926 -729 1 0.0 8.081757 8.027425 -6.361664 -730 2 0.0 7.054117 -6.971004 7.716356 -731 1 0.0 6.275752 -7.593400 7.798637 -732 1 0.0 7.704558 -7.336904 7.050740 -733 2 0.0 8.896396 -2.349278 -2.015362 -734 1 0.0 8.083769 -2.900269 -2.205219 -735 1 0.0 9.211029 -2.529504 -1.083415 -736 2 0.0 -1.646867 7.793483 5.793610 -737 1 0.0 -1.534382 8.038011 6.756705 -738 1 0.0 -0.752487 7.592114 5.394191 -739 2 0.0 -9.438580 6.601830 4.840975 -740 1 0.0 -9.771615 5.988721 5.557345 -741 1 0.0 -9.090929 6.061388 4.074775 -742 2 0.0 4.343136 7.744506 6.688535 -743 1 0.0 3.608899 7.080514 6.547077 -744 1 0.0 4.025369 8.467083 7.302462 -745 2 0.0 -3.054340 2.768169 -6.940667 -746 1 0.0 -3.152662 3.382358 -7.723677 -747 1 0.0 -3.804881 2.924027 -6.298486 -748 2 0.0 -8.594168 3.556138 -7.737653 -749 1 0.0 -8.773203 4.475556 -7.387486 -750 1 0.0 -7.777622 3.184404 -7.295989 -751 2 0.0 8.585571 -5.116291 -6.989340 -752 1 0.0 9.092254 -4.306698 -6.692977 -753 1 0.0 7.988593 -5.425383 -6.249016 -754 2 0.0 -5.897007 7.402459 -5.399563 -755 1 0.0 -5.002266 7.047487 -5.128577 -756 1 0.0 -5.888173 8.401212 -5.350437 -757 2 0.0 9.042980 2.606157 5.259188 -758 1 0.0 8.468486 3.418297 5.361094 -759 1 0.0 9.731869 2.771605 4.553455 -760 2 0.0 -7.766789 -9.246336 -3.453035 -761 1 0.0 -7.533139 9.547163 -3.194636 -762 1 0.0 -7.143066 -8.610103 -2.998966 -763 2 0.0 -7.374246 0.236145 8.416042 -764 1 0.0 -7.906872 0.650781 9.153868 -765 1 0.0 -7.983938 -0.010426 7.662730 -766 2 0.0 8.295453 -2.789003 -4.684871 -767 1 0.0 9.282659 -2.923191 -4.598742 -768 1 0.0 8.104543 -2.225449 -5.488587 diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/water_charge.data b/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/water_charge.data deleted file mode 100644 index fc972a2e90..0000000000 --- a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/water_charge.data +++ /dev/null @@ -1,8657 +0,0 @@ -LAMMPS data file via write_data, version 11 Aug 2017, timestep = 4000000 - -8640 atoms -2 atom types - --3.2819324253026849e-01 4.5250693242527888e+01 xlo xhi --3.4106819274526146e-01 4.7025868192729938e+01 ylo yhi --3.2156223769001357e-01 4.4336422237685404e+01 zlo zhi -0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 xy xz yz - -Masses - -1 1.00794 -2 15.9994 - -Atoms # atomic - -3791 1 0.0 1.6008666373327329e+00 -4.9126005439609932e-02 2.5055609599106323e+00 -8571 1 0.0 1.9526752437770063e+00 8.0292814103758570e-01 2.4000828179486722e-01 -3790 2 0.0 1.1178391832328887e+00 1.5515453925548139e-01 3.3841161516446476e+00 -8570 1 0.0 3.3204838069660298e+00 1.2797530996917250e-01 4.8199032657161134e-01 -3643 2 0.0 2.3226130647484529e+00 2.9114842240804601e+00 2.9779959101728890e+00 -8569 2 0.0 2.7196266572829577e+00 8.2992287659823982e-01 8.3148665117339071e-01 -3792 1 0.0 1.1279293032586206e+00 1.1286834145070108e+00 3.4879293545790904e+00 -3644 1 0.0 2.5829235677481077e+00 2.6596195935451457e+00 2.0450920325305986e+00 -2839 2 0.0 1.1732257634842524e-01 1.8891526949140256e+00 -1.6627610215656008e-02 -1277 1 0.0 4.4430810556611080e+00 3.2355357958943554e+00 4.1337751747822509e+00 -2841 1 0.0 -1.6216128249735967e-01 2.2070409723013085e+00 8.9311784996396582e-01 -3888 1 0.0 8.1972737457188072e-01 3.0840146587628579e+00 6.5837350094436413e+00 -1844 1 0.0 -2.4701800857062756e-01 3.0493236212766410e+00 8.9427805291639118e+00 -2359 2 0.0 3.3387991665555545e+00 2.0160126155632812e+00 9.4365037141395423e+00 -6535 2 0.0 9.8469083060522933e-01 -5.4845309086806460e-02 7.4918810751485179e+00 -2875 2 0.0 5.1162855595342878e+00 1.1248525090341861e+00 6.8999885543230892e+00 -2360 1 0.0 3.4358229798221638e+00 1.5481424646636084e+00 8.5516514625290885e+00 -1845 1 0.0 3.4263625931358077e-01 2.7517154882724273e+00 1.0358938962036662e+01 -2361 1 0.0 4.2438257264102521e+00 2.3384150687752761e+00 9.4325204152901598e+00 -3887 1 0.0 1.8733756587121786e-01 1.7039526123530035e+00 6.9490012096920148e+00 -3886 2 0.0 -2.2642640722228047e-02 2.6948254664417335e+00 6.7398388397755005e+00 -1843 2 0.0 -2.9047839515697721e-01 3.3700749370637855e+00 9.8692555174822800e+00 -4389 1 0.0 4.7639686566741855e+00 -2.7906450625957407e-01 5.6006777021312395e+00 -2709 1 0.0 3.1108338452562854e+00 1.8689110501446335e+00 1.4805959512348442e+01 -7006 2 0.0 1.6383988883290872e+00 1.5424466467358098e+00 1.1444818116848193e+01 -7007 1 0.0 1.8914485385893385e+00 1.6977448505166683e+00 1.2392447819900616e+01 -3899 1 0.0 5.2639786340544725e-02 6.3430149349255127e-01 1.1719254324870558e+01 -2707 2 0.0 3.0873742486936480e+00 2.3802379409893732e+00 1.3986838460750901e+01 -2708 1 0.0 4.0346043834463812e+00 2.3796534944978829e+00 1.3606725156144611e+01 -3808 2 0.0 5.3296333632344224e+00 2.4560808224817801e+00 1.2287336027283192e+01 -6451 2 0.0 4.9154845037098616e+00 1.4970470223624543e+00 1.6238289976369714e+01 -7008 1 0.0 2.5054048881573547e+00 1.5232177896054353e+00 1.0953460658566042e+01 -3407 1 0.0 5.2137179415743207e+00 5.9038368386366336e-01 1.9538050860339649e+01 -322 2 0.0 3.9895926496811827e+00 3.1261732062082155e+00 1.8437581340760687e+01 -4537 2 0.0 2.4289327430533172e+00 1.8710574065218011e+00 2.0544201250879034e+01 -5172 1 0.0 2.2046383303072261e+00 3.9257437304131471e-01 1.7563979438759517e+01 -4711 2 0.0 1.2460552496590069e+00 2.1358019733097233e+00 1.7280768673627971e+01 -4539 1 0.0 2.9857347081934509e+00 2.2955045893908173e+00 1.9883283195177786e+01 -324 1 0.0 4.2282578573994360e+00 2.4812117569753624e+00 1.7701211381453366e+01 -4538 1 0.0 3.0319229603134783e+00 1.6562014178028117e+00 2.1330716875076678e+01 -4712 1 0.0 1.7124855911992705e+00 2.7415633786048605e+00 1.7862547963603824e+01 -5014 2 0.0 -2.7916797577052715e-01 2.0702634957322390e+00 2.1924699322071312e+01 -4713 1 0.0 9.8427145526707593e-01 2.6873358690926055e+00 1.6544803892136233e+01 -5016 1 0.0 6.6020340586231074e-01 2.1606983187092510e+00 2.1696363616860538e+01 -3406 2 0.0 4.8208239916240201e+00 -2.7964396274810310e-01 1.9567220324511261e+01 -323 1 0.0 4.7938855543796670e+00 3.4099110855474586e+00 1.8876315444667064e+01 -5171 1 0.0 3.4242879637416337e+00 -3.3502703667111128e-01 1.8187199506349575e+01 -8041 2 0.0 4.3953348165969617e+00 2.6075598282097454e+00 2.7052110102272493e+01 -769 2 0.0 4.2999262450635394e+00 2.2887091685681620e+00 2.2714583868049207e+01 -5856 1 0.0 1.1847191929965426e+00 5.3107193452776358e-01 2.4431977562515858e+01 -4682 1 0.0 1.1014036126174629e+00 2.6340144445163096e+00 2.5832753471745146e+01 -7432 2 0.0 5.0737537910626731e+00 6.3304750136240329e-01 2.5058709565263811e+01 -4681 2 0.0 1.5310002784347216e+00 3.4453791156182043e+00 2.6166283009198786e+01 -8042 1 0.0 3.4226844550396009e+00 2.8444732778271269e+00 2.6987685885883383e+01 -5854 2 0.0 4.5631628667812107e-01 1.1175356042994167e+00 2.4512706259402126e+01 -8043 1 0.0 4.5667610216212688e+00 2.0369809666608338e+00 2.6258476702470301e+01 -770 1 0.0 4.4867225229743886e+00 1.7001179180779373e+00 2.3487616837382109e+01 -7433 1 0.0 4.3550963204287125e+00 -4.0284105821217220e-02 2.5049858918126588e+01 -5855 1 0.0 2.7320563053961677e-01 1.2783757153034183e+00 2.3608761583608970e+01 -771 1 0.0 5.1169641079654253e+00 2.8805163707631065e+00 2.2494465544866063e+01 -4258 2 0.0 2.9512144543512142e-01 2.7207784469021656e+00 3.1459993924772697e+01 -4260 1 0.0 1.1443937247853619e-01 3.5038750888393193e+00 3.0846296268864727e+01 -2598 1 0.0 3.2851294384109431e+00 1.7207121607714106e+00 3.1238553224172772e+01 -2596 2 0.0 3.7684486805898292e+00 2.1731835524801189e+00 3.0521075205477199e+01 -4259 1 0.0 1.2451019167501187e+00 2.6155255554574062e+00 3.1325979247351864e+01 -2597 1 0.0 4.0417564658435063e+00 2.9993812437509622e+00 3.0910637266560439e+01 -2243 1 0.0 4.1002103718421443e+00 -1.8360780409336269e-01 2.8622511966180287e+01 -978 1 0.0 2.9285679459181888e+00 4.6377264688469055e-01 3.3171443993181768e+01 -1833 1 0.0 4.8378738032169490e+00 1.5496875005857130e-01 3.1366490346868325e+01 -471 1 0.0 7.1125277661877506e-01 -2.7004573629379797e-01 2.8048232327443554e+01 -5588 1 0.0 1.3181595283051406e+00 8.9324970422624705e-01 3.6900691971555361e+01 -977 1 0.0 1.9865656709599468e+00 1.5506264148298978e+00 3.3770789742757856e+01 -713 1 0.0 -2.8904494494047933e-01 2.9875763409414771e+00 3.4907855472815598e+01 -712 2 0.0 -1.8751669511623006e-01 2.1795814814171908e+00 3.4296310864957235e+01 -3975 1 0.0 5.0064100801497400e+00 1.7016114424078732e+00 3.4342424421098045e+01 -976 2 0.0 2.9304607653931978e+00 1.3885091099769031e+00 3.3460408921647598e+01 -6072 1 0.0 2.6343754770741112e+00 2.6694833220259033e+00 3.6470970815752139e+01 -6070 2 0.0 2.4527840898462605e+00 3.5292414958607452e+00 3.6836652823018298e+01 -714 1 0.0 -1.4823292912900454e-01 2.4341607366338600e+00 3.3364854002756744e+01 -6071 1 0.0 2.4017306881653711e+00 3.3124060291800705e+00 3.7766031715914039e+01 -6686 1 0.0 5.3634818670010551e+00 2.0508424896631468e+00 3.8356515765733093e+01 -5589 1 0.0 4.6906635580204925e-01 -1.1331155234501808e-01 3.7690356589726264e+01 -5587 2 0.0 1.0420553720874854e+00 -3.8134823413191243e-02 3.6872035008503815e+01 -5985 1 0.0 3.3350262313680847e+00 3.2232429855423144e+00 4.1831712134148390e+01 -2789 1 0.0 3.1158918349706282e+00 2.2998295542188318e-01 4.0051518236481300e+01 -5426 1 0.0 1.3063479898763004e+00 2.0364643731412584e+00 4.0069198371299137e+01 -5425 2 0.0 2.0355659439336966e+00 1.8829159800688875e+00 3.9437162833538636e+01 -5984 1 0.0 4.2746108244027301e+00 2.3096433946449304e+00 4.2472782757396132e+01 -2840 1 0.0 -5.8393034094813057e-02 2.6502142659700292e+00 4.4093478253240008e+01 -5983 2 0.0 4.0213718828374967e+00 2.6149838878941822e+00 4.1583640560400511e+01 -2790 1 0.0 4.3341008382863908e+00 2.2613312243174111e-01 4.0923651895643701e+01 -5427 1 0.0 2.7783500628023972e+00 2.2049568241697970e+00 3.9962527688957294e+01 -2788 2 0.0 3.8965985578825784e+00 -2.9149056393465628e-01 4.0219028056195896e+01 -4141 2 0.0 1.1787537732153082e+00 3.5751936062339920e+00 4.2329910033563237e+01 -7422 1 0.0 5.3123610843935465e+00 5.7359083977286307e+00 2.8203632785239729e-01 -7167 1 0.0 1.4481346932905341e+00 5.4790388332984383e+00 5.9184230952981420e-01 -7997 1 0.0 2.4281198459056528e+00 5.5780228570547754e+00 4.7309348765483215e+00 -7147 2 0.0 -1.3692789843251357e-01 5.5071185305951005e+00 2.1983503246977203e+00 -1278 1 0.0 4.2039224454867208e+00 4.5886617314095135e+00 3.6263325758777696e+00 -1276 2 0.0 4.7011096755242168e+00 4.1601233557022743e+00 4.3477643809239126e+00 -7996 2 0.0 1.8486654765938528e+00 5.9639341649265747e+00 4.0670930324576577e+00 -7149 1 0.0 2.6567372813194745e-01 5.6518616514656301e+00 3.0493467237593306e+00 -7420 2 0.0 4.7106018663659528e+00 4.9869145012938461e+00 -5.9247414218552563e-02 -6515 1 0.0 4.8567552370989882e+00 7.1751669742712147e+00 4.8805009435628905e+00 -7998 1 0.0 2.0069973419605511e+00 6.8830220559169808e+00 4.2300493216608839e+00 -7165 2 0.0 1.9464165341529398e+00 5.3887850454309936e+00 -3.0117106265923704e-01 -3645 1 0.0 1.8822471884797465e+00 3.7567515913681007e+00 2.9256697801331621e+00 -7421 1 0.0 3.7781535267590360e+00 5.3308042346394240e+00 -1.0291990882541688e-01 -2113 2 0.0 5.1690733222699237e+00 4.7150742499139104e+00 1.0176684613466115e+01 -1623 1 0.0 2.0627839590875663e+00 5.5300863606380810e+00 1.0287075684645242e+01 -1010 1 0.0 3.9816334724528601e-01 4.6859453178531973e+00 9.4243755684286548e+00 -6191 1 0.0 3.5658456414174480e+00 4.2049252644672883e+00 6.3244935903808592e+00 -6190 2 0.0 2.7216481476357544e+00 4.5571336281716093e+00 6.5373791958150962e+00 -1009 2 0.0 8.8606061509133016e-01 5.3923525516468054e+00 8.9582184301426810e+00 -1011 1 0.0 2.9025955616340371e-01 6.1549484584659515e+00 8.6955816402696477e+00 -6192 1 0.0 2.8241095964753109e+00 4.8957589683567484e+00 7.4144241150507604e+00 -4036 2 0.0 5.2585779671053867e+00 6.4329320615611794e+00 6.7130986942678179e+00 -2115 1 0.0 4.2278242599765896e+00 4.5678276902453394e+00 1.0471497594873162e+01 -7094 1 0.0 5.8530957177006437e-01 4.4248331636285325e+00 1.3782793434903569e+01 -8094 1 0.0 3.1362751782501772e+00 7.3337702561614995e+00 1.1283686830358693e+01 -7093 2 0.0 1.4853532298473255e+00 4.7033029000025266e+00 1.3892210282919711e+01 -1985 1 0.0 2.0644116875316763e+00 6.3736097443269903e+00 1.4897908157560135e+01 -1622 1 0.0 1.9175300833885034e+00 5.3496746218869662e+00 1.1870586887945061e+01 -1984 2 0.0 2.1740121073406136e+00 7.2122387925503499e+00 1.5442377405819865e+01 -8219 1 0.0 4.2712225918579838e+00 5.8478189823884286e+00 1.6084445563584755e+01 -1621 2 0.0 2.5530228860024189e+00 5.5420672156638737e+00 1.1150402849964541e+01 -8218 2 0.0 5.1614440984343037e+00 5.9221491553116579e+00 1.5687143088563772e+01 -7095 1 0.0 2.0439992954655697e+00 3.9050420564402355e+00 1.3908318677001546e+01 -8220 1 0.0 4.9904650541488165e+00 6.2008006098877866e+00 1.4765426168122907e+01 -5697 1 0.0 5.2681049848665413e+00 7.3163074696241157e+00 1.2071635442224604e+01 -2025 1 0.0 2.5219377494625612e+00 6.4522028134249938e+00 1.7121842011173346e+01 -2023 2 0.0 2.5526715169916430e+00 6.0471441519466458e+00 1.8041805256173202e+01 -309 1 0.0 5.2453499572306606e-01 6.0230244613992383e+00 2.0606252954271742e+01 -308 1 0.0 1.2179107361657431e+00 6.7238711891904845e+00 1.9423355482153639e+01 -2024 1 0.0 2.9599409663454015e+00 5.1266010969700275e+00 1.8062464022951918e+01 -307 2 0.0 4.0248487577156566e-01 6.7668879709162333e+00 1.9916973620905893e+01 -7436 1 0.0 3.4224355530918305e-01 5.3934396839284187e+00 1.7776006653176996e+01 -8067 1 0.0 1.2416234709735035e+00 7.2994182623618533e+00 2.4990482875188064e+01 -6547 2 0.0 2.9988246349814012e+00 7.0623513878678903e+00 2.4255402894000856e+01 -6549 1 0.0 3.9142917516812155e+00 7.0353072928481950e+00 2.4597411622280621e+01 -1460 1 0.0 3.1423375891440930e-01 4.7525403942295741e+00 2.2889788171099539e+01 -8065 2 0.0 3.0478854329139382e-01 7.2223155059751845e+00 2.4844553914589408e+01 -1513 2 0.0 2.2488867792085729e+00 4.3296968045456596e+00 2.3414175426630738e+01 -4683 1 0.0 8.7461977029804405e-01 4.1305355961298353e+00 2.6291508529076644e+01 -6548 1 0.0 2.7947314755567492e+00 6.1892702419447074e+00 2.3838706801579626e+01 -1514 1 0.0 2.0690059636337370e+00 4.1556154416931648e+00 2.4317183736459466e+01 -1515 1 0.0 2.8436017166432381e+00 3.6233669720147788e+00 2.3154155933939606e+01 -7117 2 0.0 2.4274060969455835e+00 6.3029046831022608e+00 3.2965470146298131e+01 -7218 1 0.0 1.1288225481585181e+00 5.6203558073427535e+00 2.9622193082672904e+01 -7217 1 0.0 7.6465454275645273e-02 4.7578443569934068e+00 2.8827593872103407e+01 -7216 2 0.0 3.9509137421760088e-01 4.9699788245930483e+00 2.9745543605060714e+01 -2599 2 0.0 1.9569674729918205e+00 7.1848713956334542e+00 2.9289262587556482e+01 -1877 1 0.0 4.3216290637046901e+00 5.1546527402246474e+00 3.2598032165948283e+01 -1876 2 0.0 4.9024572830467585e+00 4.9095649661157230e+00 3.1853848388877292e+01 -7119 1 0.0 2.5810836100966870e+00 7.1907405294745770e+00 3.2553358097966040e+01 -2600 1 0.0 2.8145416576272555e+00 7.1351119380775749e+00 2.8796915622245738e+01 -1878 1 0.0 4.9806900987505935e+00 5.6341534691460149e+00 3.1173318493955044e+01 -8301 1 0.0 4.9874666326244803e+00 4.1074002310700148e+00 3.4751301133435121e+01 -8254 2 0.0 -1.8775998599244650e-01 4.4376008583262312e+00 3.6163902548162511e+01 -7118 1 0.0 2.4779858949297857e+00 6.2868786321191097e+00 3.3946643313554176e+01 -8299 2 0.0 4.4723041016242044e+00 4.8644228921405910e+00 3.5134622444276275e+01 -8255 1 0.0 8.0010007736859223e-01 4.2521396728580161e+00 3.6255514606303080e+01 -2760 1 0.0 5.0899155819570190e+00 5.2601947351404856e+00 3.6886705047789093e+01 -3277 2 0.0 -3.2003807948167201e-01 7.3723556856444885e+00 3.8726130621983913e+01 -2820 1 0.0 3.9256238875463483e+00 6.8659248597234184e+00 3.8287768441501612e+01 -8300 1 0.0 3.7217250495207299e+00 4.4082244176834768e+00 3.5573833422651489e+01 -2758 2 0.0 5.3654240908238879e+00 5.8658201545532327e+00 3.7629505473821567e+01 -242 1 0.0 -5.0760521231973776e-02 7.4984201674183435e+00 3.4297112778911881e+01 -2818 2 0.0 3.1314699119497851e+00 7.1233291351423516e+00 3.8797596763372482e+01 -8039 1 0.0 5.3131455334795474e-01 5.5921216143164765e+00 3.8786124981630493e+01 -8040 1 0.0 1.0460054912269114e+00 5.3960121721440419e+00 4.0195350933771124e+01 -4142 1 0.0 4.0336364102937183e-01 3.7538364008309903e+00 4.1779976710491994e+01 -7166 1 0.0 1.7919270893245840e+00 6.2508114915883475e+00 4.3981009028414064e+01 -2819 1 0.0 2.5595628988089785e+00 6.3268766407345076e+00 3.8783255147910253e+01 -4143 1 0.0 1.1996659011063491e+00 4.1878906727309433e+00 4.3085804670525718e+01 -8038 2 0.0 1.2686096386760604e+00 5.1344372525353830e+00 3.9282242606044292e+01 -1225 2 0.0 1.0882398304317999e+00 9.8572336212901970e+00 4.9914467213276137e-01 -4612 2 0.0 3.3253160319830566e+00 1.0462264666647794e+01 5.1834191593616046e+00 -7807 2 0.0 4.7763884512920107e+00 7.8600609071520005e+00 9.9119093549361392e-01 -1227 1 0.0 1.9004958410978237e+00 1.0175888938733186e+01 9.4926771068157656e-01 -4286 1 0.0 5.3260720275283377e+00 1.0583765500175094e+01 -1.3686242208461497e-01 -7809 1 0.0 4.6733011763763352e+00 7.8244668402046447e+00 1.9389378918899252e+00 -8432 1 0.0 3.1364016911255490e+00 1.0570851914030898e+01 2.9553260920813083e+00 -7808 1 0.0 4.3548795819993789e+00 8.5324004567629039e+00 4.6961268718137228e-01 -8431 2 0.0 3.2619748824683690e+00 1.0826577658021327e+01 2.0002108089084696e+00 -8433 1 0.0 3.9476919390859333e+00 1.0288537329356023e+01 1.5913539596040043e+00 -6514 2 0.0 5.0234417478060323e+00 7.5878900686688242e+00 4.0095691285533483e+00 -4746 1 0.0 -1.7914486437015467e-01 9.5620230548803367e+00 1.7395785357153439e+00 -1226 1 0.0 8.0464186482024025e-01 1.0710065629036297e+01 5.2165933192864333e-02 -8167 2 0.0 2.5736725202114035e+00 8.3032003952224525e+00 6.5206331704686997e+00 -7211 1 0.0 1.3705254052995615e+00 1.0082655536880214e+01 8.5031800652001657e+00 -7212 1 0.0 1.3528955449064308e+00 1.1144005470801455e+01 9.5904342648245056e+00 -7210 2 0.0 1.5430091119565881e+00 1.1006943209818603e+01 8.6400457775261064e+00 -4613 1 0.0 3.2861784967071608e+00 9.6082619613297506e+00 5.7069392956490859e+00 -8093 1 0.0 2.7737080713907445e+00 8.5374084192358701e+00 1.0549175533726906e+01 -4614 1 0.0 2.5904719576623170e+00 1.0942237272035367e+01 5.5563719101608484e+00 -8168 1 0.0 1.7669636193953964e+00 8.4506642517952173e+00 7.1264434057764552e+00 -8560 2 0.0 6.6006767587653337e-02 8.4961198073417918e+00 8.5504068553922306e+00 -4659 1 0.0 4.9405391386983961e+00 1.1135260777096844e+01 5.3114066381881502e+00 -8169 1 0.0 3.0814617571620024e+00 7.6377854462036376e+00 7.0142520882223547e+00 -5230 2 0.0 1.5088632480621675e+00 1.1148579229527540e+01 1.5335906296972579e+01 -8092 2 0.0 3.3200239430358791e+00 8.3199270065614179e+00 1.1296055944212569e+01 -4440 1 0.0 3.2492839106362936e+00 9.1326341015175050e+00 1.2987346789066901e+01 -4438 2 0.0 3.2252975270746944e+00 9.5017080015597077e+00 1.3901554334316643e+01 -7920 1 0.0 5.1098406568818628e+00 1.0711275660069015e+01 1.3838114981188275e+01 -3518 1 0.0 6.2406698084843404e-01 8.1170852177712671e+00 1.6109998446956403e+01 -4439 1 0.0 2.6344416036088605e+00 1.0219259507340903e+01 1.3965730040394998e+01 -3519 1 0.0 1.3377982451487508e-01 9.5535363620798837e+00 1.6066758348478864e+01 -1986 1 0.0 2.5382533921038437e+00 7.9579971226198669e+00 1.4926303522760959e+01 -3517 2 0.0 -2.2099563088516871e-01 8.6414373956423276e+00 1.6009525716972018e+01 -5153 1 0.0 2.9824519263987965e+00 1.1282103633101503e+01 1.1184305207123794e+01 -5232 1 0.0 6.9939269992536479e-01 1.1371919309208430e+01 1.4823694226762093e+01 -1365 1 0.0 3.7720420829978041e+00 1.0313419532377742e+01 1.8158376559894982e+01 -7522 2 0.0 3.6763597930330754e+00 8.6503079769624396e+00 1.9443191498214883e+01 -1363 2 0.0 4.2040639600957164e+00 1.1145876947742284e+01 1.7901215294026990e+01 -7995 1 0.0 -3.2718739263873653e-01 9.0798680712527453e+00 1.9744884779518895e+01 -7523 1 0.0 3.2225586857134467e+00 8.8595105319936387e+00 2.0280796631100007e+01 -7524 1 0.0 3.2168854668872937e+00 7.8387486043576367e+00 1.9143768844298084e+01 -3156 1 0.0 5.3320291127495150e+00 7.9969986668588966e+00 1.9531813534210222e+01 -6639 1 0.0 1.8203175815286088e-01 1.0602155646080924e+01 2.4449053543897335e+01 -2751 1 0.0 3.5604897161226039e+00 9.4885711725061590e+00 2.2553459592075043e+01 -2749 2 0.0 2.7362496831026304e+00 9.1820162988132825e+00 2.2184610827497583e+01 -6637 2 0.0 4.2933540707092432e-02 9.8328174891047038e+00 2.3793739751072501e+01 -8066 1 0.0 6.9246748638105537e-02 8.0245937687004290e+00 2.4318985298322296e+01 -6638 1 0.0 8.9964443427849905e-01 9.7531622326355301e+00 2.3294732264481329e+01 -4312 2 0.0 4.8949146651743902e+00 1.0691566896299685e+01 2.2981637052774300e+01 -2750 1 0.0 2.5637655557436156e+00 8.4243913522022034e+00 2.2790674439753442e+01 -6318 1 0.0 2.1344945003609894e-01 7.9610216972005627e+00 2.6662634330356994e+01 -6316 2 0.0 -3.1660922254505675e-02 8.3984265866214169e+00 2.7547333803771476e+01 -671 1 0.0 4.5093462324265534e+00 1.0771777242088058e+01 2.7141097094401967e+01 -4313 1 0.0 4.2922840168984049e+00 1.1446170580755728e+01 2.3144243274129320e+01 -7128 1 0.0 6.2895335999763191e-01 9.6558745985776770e+00 3.1326487208373301e+01 -4452 1 0.0 2.3221322690100274e+00 8.3377331001586139e+00 3.0719908087481500e+01 -4450 2 0.0 2.3907812836942406e+00 8.7909596578895908e+00 3.1604836998659451e+01 -7255 2 0.0 5.0213483883588115e+00 9.8569224624860752e+00 3.1331969629902197e+01 -4451 1 0.0 3.2572898782714090e+00 9.3377362593829041e+00 3.1395760257008810e+01 -670 2 0.0 4.4832183174234190e+00 9.9931923315337468e+00 2.7765779492262649e+01 -672 1 0.0 4.9133509135683413e+00 1.0366851764413886e+01 2.8575425385135375e+01 -6317 1 0.0 5.0082168656651238e-01 9.2187378488156817e+00 2.7664079646648030e+01 -2601 1 0.0 1.2945415858611546e+00 7.6399312732940219e+00 2.8739628293016519e+01 -2614 2 0.0 1.6281835213363545e+00 1.0847934121064998e+01 2.8221898001474319e+01 -2616 1 0.0 1.5375454892944485e+00 1.1288547994356847e+01 2.9106842326416039e+01 -2615 1 0.0 2.4823082152279610e+00 1.0264362193560805e+01 2.8171750963632562e+01 -7126 2 0.0 -2.9541664426806125e-01 9.9246366317722963e+00 3.1425883147563795e+01 -3516 1 0.0 4.8170577848167122e+00 7.8739681906892507e+00 3.4442153196294356e+01 -3023 1 0.0 1.7212410712431820e+00 8.6254562195979698e+00 3.6971441757482225e+01 -3784 2 0.0 1.8168569945953705e-01 9.4310051203042526e+00 3.4269631046709137e+01 -3022 2 0.0 2.3536668887057459e+00 8.8570175445578236e+00 3.6286713242897505e+01 -3024 1 0.0 3.1328652897603226e+00 8.3109990887012568e+00 3.6567700012402085e+01 -3786 1 0.0 8.4729877912902163e-01 1.0094006406039593e+01 3.4404231171517168e+01 -3785 1 0.0 -1.7583354280092742e-01 9.8036532137128773e+00 3.3432237390276171e+01 -5755 2 0.0 7.6297422480337374e-01 1.1452803560906025e+01 3.7954521405248258e+01 -5756 1 0.0 9.8598786763746504e-02 1.1482455544946490e+01 3.8646481494091034e+01 -2408 1 0.0 1.7751476325301256e+00 8.4964715884614197e+00 4.3631311178183807e+01 -3931 2 0.0 4.4982898177963691e+00 8.5629270564165143e+00 4.0862430575010606e+01 -4285 2 0.0 4.4832069343052483e+00 1.0201734182232748e+01 4.4132061075425085e+01 -3932 1 0.0 3.9148945453796502e+00 7.9106634979634318e+00 4.0295054497689463e+01 -2407 2 0.0 2.0335385160965043e+00 7.8669615433216116e+00 4.2921933693586993e+01 -2409 1 0.0 2.9612862875967916e+00 8.0491374435519258e+00 4.2787490618600145e+01 -3278 1 0.0 1.5121584681501432e-01 7.9608029179663262e+00 3.9355764082974261e+01 -6262 2 0.0 1.3551778765480036e+00 9.2286752833676395e+00 4.0180686413904041e+01 -3628 2 0.0 4.1998258952691891e+00 1.0787493753083996e+01 3.9394354428818033e+01 -6264 1 0.0 1.7139234069761873e+00 8.9159482497195661e+00 4.1046582812931931e+01 -4287 1 0.0 3.7415531919504357e+00 1.0900675011991700e+01 4.4109946804171628e+01 -6263 1 0.0 7.8295308517935558e-01 9.9508416028358297e+00 4.0333410859010897e+01 -3629 1 0.0 4.3413210193254717e+00 9.9928745689067373e+00 3.9975175089467243e+01 -3630 1 0.0 3.3669920102542568e+00 1.0514666962769711e+01 3.9006946100351641e+01 -3933 1 0.0 5.3310549146585595e+00 8.1282217089673647e+00 4.0923782133698197e+01 -5423 1 0.0 3.6796177610059262e+00 1.2723247429777112e+01 2.0259386759156461e+00 -5422 2 0.0 3.7119856077610551e+00 1.3601453651552610e+01 2.4958513720362552e+00 -5424 1 0.0 4.6404825131617660e+00 1.3770265287821946e+01 2.7150829975484574e+00 -451 2 0.0 2.4977487758769930e+00 1.5250322411102934e+01 8.1113865574646793e-01 -453 1 0.0 3.1957255499735058e+00 1.4817697367673061e+01 1.4688843294411964e+00 -6911 1 0.0 2.2539850574268754e+00 1.3995918573458662e+01 4.0192563496595692e+00 -1073 1 0.0 6.7290499493550593e-01 1.4380040675103732e+01 6.2734149077048351e-01 -8480 1 0.0 -2.3716703894833938e-01 1.4351868515209278e+01 4.7063366103535147e+00 -1072 2 0.0 -1.2301681575772022e-01 1.3862320413157192e+01 4.4831806031692045e-01 -6910 2 0.0 1.6066152028547396e+00 1.4281075375555432e+01 4.6925440514798016e+00 -6912 1 0.0 2.0819520302934942e+00 1.4939249631977722e+01 5.2579082472140088e+00 -3668 1 0.0 9.4429537793527207e-01 1.2669869766589839e+01 5.7865206376544256e+00 -3669 1 0.0 1.0849593409560583e+00 1.1629255844259347e+01 7.0155724988823360e+00 -1169 1 0.0 3.5723551364120860e+00 1.5040420413858127e+01 1.0220273706771533e+01 -1170 1 0.0 3.2796581067633430e+00 1.3742763710159572e+01 9.2780127778003454e+00 -1168 2 0.0 2.9413816910401431e+00 1.4264202049913179e+01 1.0069579659574972e+01 -3667 2 0.0 1.0511206574597667e+00 1.1756454296187560e+01 6.0229684311172207e+00 -5231 1 0.0 1.9617071059459210e+00 1.1969458553258326e+01 1.5432874675495556e+01 -3337 2 0.0 5.2137957883856352e+00 1.1784705943740606e+01 1.0873402418862211e+01 -1722 1 0.0 3.2717990217213830e+00 1.4085007352159241e+01 1.4010491774770124e+01 -1721 1 0.0 2.7602397674048649e+00 1.2614063426072629e+01 1.3474210336099766e+01 -1720 2 0.0 3.0610574619652202e+00 1.3073847279013783e+01 1.4280835977102623e+01 -5152 2 0.0 2.1701664146968551e+00 1.1855780517443318e+01 1.1267327093203511e+01 -5465 1 0.0 4.0095918682501730e-01 1.1922260270228987e+01 1.2168931169384608e+01 -5154 1 0.0 2.4158517538121314e+00 1.2790693822504277e+01 1.1017018083748638e+01 -2422 2 0.0 2.1924089053181883e+00 1.2265200384862142e+01 1.9995363196539834e+01 -2424 1 0.0 2.3091025258603035e+00 1.3243037797563639e+01 2.0052965477836914e+01 -2423 1 0.0 2.9270385806481083e+00 1.1972572327127777e+01 1.9334764281606390e+01 -7124 1 0.0 2.0733987278711723e+00 1.4621430004245703e+01 1.7192602701500405e+01 -6951 1 0.0 5.1461879266735595e+00 1.5121816334757797e+01 2.1676104931567366e+01 -4560 1 0.0 1.4048964682084053e-03 1.1914592991480408e+01 2.0131135789852394e+01 -4984 2 0.0 2.3730393824483613e+00 1.5165730960243353e+01 2.0248086190169762e+01 -7123 2 0.0 2.8505210159352568e+00 1.5066705947984111e+01 1.7538974402745172e+01 -4796 1 0.0 4.7860000748234350e+00 1.4294428741350782e+01 1.7662171263505552e+01 -7125 1 0.0 2.6861352061961141e+00 1.5023418841226551e+01 1.8506791887194307e+01 -4985 1 0.0 3.2068218187997006e+00 1.5201892771247024e+01 2.0852997360811049e+01 -3861 1 0.0 2.4352362560574359e+00 1.2529564643522377e+01 2.1867617836627268e+01 -1364 1 0.0 3.7253408327763244e+00 1.1548862841868399e+01 1.7107062274924520e+01 -6949 2 0.0 4.2240987357067947e+00 1.5200154854436216e+01 2.1994073586565257e+01 -2388 1 0.0 5.0398457430779615e+00 1.2941611062162176e+01 2.6139625470551085e+01 -4545 1 0.0 1.4932826967151562e+00 1.2406072183581468e+01 2.4434392021799951e+01 -8545 2 0.0 6.8524585062460575e-01 1.5447209792157603e+01 2.5714550734763829e+01 -3860 1 0.0 3.0798275953385792e+00 1.3444495257198540e+01 2.2831670074019424e+01 -3859 2 0.0 2.5641280500862660e+00 1.2647787697391523e+01 2.2795870610819232e+01 -3617 1 0.0 2.4351664338887327e+00 1.2682704919536448e+01 2.7253688527942852e+01 -3618 1 0.0 2.6267747539992672e+00 1.4083672947565692e+01 2.6537014724773776e+01 -4544 1 0.0 7.9861103406815603e-01 1.3432142097528930e+01 2.5457996308833891e+01 -3616 2 0.0 3.0584378706105424e+00 1.3283420273733737e+01 2.6785560498783248e+01 -4543 2 0.0 7.9470588734712955e-01 1.2532465351820514e+01 2.5075263310306514e+01 -188 1 0.0 -8.5498258372042973e-02 1.2958991155196477e+01 3.2522900868516388e+01 -3683 1 0.0 5.2120725027587671e+00 1.2622850521518780e+01 2.9707897704948504e+01 -2951 1 0.0 3.3002032479709804e+00 1.2754583646465733e+01 3.1025857250990796e+01 -2950 2 0.0 3.3882089112034892e+00 1.2630920811908357e+01 3.0054330763785956e+01 -2952 1 0.0 2.8777703851312109e+00 1.3376382133072914e+01 2.9636979270118378e+01 -3342 1 0.0 1.8461159476382372e-01 1.5252878703526644e+01 3.0481345573263955e+01 -8363 1 0.0 4.1523723567789306e+00 1.5227696219620286e+01 3.6338983485511392e+01 -8614 2 0.0 4.1605684295324230e-01 1.4420844970778900e+01 3.7280115651397665e+01 -187 2 0.0 -2.3594429306121648e-01 1.3008102761466262e+01 3.3481501393599629e+01 -8362 2 0.0 4.2461532011082745e+00 1.4228756606021120e+01 3.6351279877800536e+01 -3765 1 0.0 3.2291241619913755e+00 1.2542777577282020e+01 3.3705762785038928e+01 -5757 1 0.0 6.3824074727464619e-01 1.2336057656984318e+01 3.7545600970228847e+01 -8616 1 0.0 6.6044468128973077e-01 1.4448641306382672e+01 3.8268313172936203e+01 -2106 1 0.0 8.3131147957456175e-01 1.2311022052234682e+01 3.4637246981954988e+01 -8364 1 0.0 4.3980629331927785e+00 1.3959643390057725e+01 3.5468646205014537e+01 -2104 2 0.0 1.6857593564424640e+00 1.1896016283347416e+01 3.4842267465746062e+01 -2105 1 0.0 1.5986394263602697e+00 1.1702043427858897e+01 3.5793025839490241e+01 -3764 1 0.0 3.6843940060063387e+00 1.4035411933215133e+01 3.3207842997873783e+01 -3763 2 0.0 3.8851943906526261e+00 1.3074893993378703e+01 3.3214132774935834e+01 -7949 1 0.0 3.5059847095878074e+00 1.3799793163772822e+01 4.0739521313088787e+01 -7950 1 0.0 3.3564563139972519e+00 1.2312967541167547e+01 4.0352630232752830e+01 -2467 2 0.0 -6.9936156265026916e-03 1.1619537382778894e+01 4.3209646744069147e+01 -7450 2 0.0 9.5308368396862075e-01 1.4898181907566775e+01 3.9902603156268256e+01 -2077 2 0.0 2.8836148580335377e+00 1.2501398951720395e+01 4.3528462343594015e+01 -2078 1 0.0 2.7133248504376475e+00 1.3365183474208107e+01 4.4042160270457671e+01 -7451 1 0.0 1.6661922825551694e+00 1.4288703214178621e+01 4.0115633506406468e+01 -7948 2 0.0 2.8624461400816088e+00 1.3113744810147894e+01 4.0820095836076092e+01 -2079 1 0.0 3.0491017948696992e+00 1.2698856270726079e+01 4.2596562212757462e+01 -2469 1 0.0 9.0132214221804552e-01 1.1891652110637702e+01 4.3151654957186381e+01 -4368 1 0.0 5.3324802159447922e+00 1.5008391502645292e+01 4.1127701917613237e+01 -7298 1 0.0 1.5757276101376072e+00 1.7825564541319029e+01 3.7771015813289219e+00 -7786 2 0.0 1.2080387021414210e+00 1.7326279631994407e+01 2.0699955031194275e+00 -7787 1 0.0 3.4497130328581849e-01 1.7518596747279751e+01 1.6163912658195518e+00 -7788 1 0.0 1.5347101125765765e+00 1.6556845267593939e+01 1.5253468348203252e+00 -5484 1 0.0 2.4872475492690529e+00 1.8584980735250294e+01 8.6799594074923214e-01 -5482 2 0.0 2.8534334155751404e+00 1.9117722630694441e+01 8.2943882116944145e-02 -7299 1 0.0 4.8266857339854208e-01 1.8182174190346789e+01 4.9705090348777361e+00 -7297 2 0.0 1.4497543072111165e+00 1.8167675164030978e+01 4.6997398953046252e+00 -452 1 0.0 3.0956236142794271e+00 1.5751297832451137e+01 1.7350177587757709e-01 -4952 1 0.0 5.2313766593264202e+00 1.5906552075430501e+01 5.1149476375084122e+00 -4710 1 0.0 2.1269514138940391e+00 1.7653142219712251e+01 7.7924786261952192e+00 -1600 2 0.0 5.2859512675279197e+00 1.6237388367772983e+01 6.8480377259337137e+00 -4708 2 0.0 1.8673483943536326e+00 1.7960179977188236e+01 8.7295669143816337e+00 -8377 2 0.0 2.6244167781452328e+00 1.6380650944241399e+01 6.4592703344643523e+00 -8378 1 0.0 3.6422553323299511e+00 1.6473600289414961e+01 6.6701168237071995e+00 -4709 1 0.0 1.2599977812454861e+00 1.7256257598592114e+01 9.0518840890753793e+00 -8379 1 0.0 2.3768172268593237e+00 1.7090948646800438e+01 5.8294363329813290e+00 -700 2 0.0 1.9295942511700570e-01 1.6043364557663004e+01 1.0495475944682386e+01 -7098 1 0.0 3.0008287465651464e+00 1.8026372715286431e+01 1.0756798060309190e+01 -702 1 0.0 9.9541881439144331e-01 1.5493597939511947e+01 1.0724570972659857e+01 -7097 1 0.0 2.8867279448715899e+00 1.8298432467731892e+01 1.2283913617686146e+01 -701 1 0.0 -2.5606938172891841e-01 1.6282627711453433e+01 1.1375605929700514e+01 -361 2 0.0 3.7266985540344404e+00 1.7352042363183820e+01 1.5803202090825593e+01 -7858 2 0.0 3.1853009823330125e+00 1.5795155548141025e+01 1.3607729092037669e+01 -2245 2 0.0 1.8048300218833169e+00 1.8384652931068608e+01 1.3781818207690341e+01 -1223 1 0.0 5.9569684257131261e-01 1.7040950119188949e+01 1.5474650250864128e+01 -7859 1 0.0 3.5992588736244944e+00 1.6210915487578170e+01 1.4459488543706481e+01 -7096 2 0.0 3.5140974308872672e+00 1.8152405078726812e+01 1.1567437729234916e+01 -7860 1 0.0 3.8915296031471929e+00 1.6027293752311461e+01 1.2936569442479900e+01 -1222 2 0.0 -3.2486456998756613e-01 1.7284886424502719e+01 1.5860435310214370e+01 -2246 1 0.0 2.5046996112618216e+00 1.8245536015815478e+01 1.4436511741470015e+01 -2247 1 0.0 1.4108116795938948e+00 1.9256886163869368e+01 1.3900160251330512e+01 -362 1 0.0 3.9917365855683791e+00 1.8159806157943045e+01 1.6262900435280528e+01 -975 1 0.0 5.0745529076085880e+00 1.9173440495988100e+01 1.1246193267866122e+01 -7531 2 0.0 4.4768366973070872e+00 1.9359153915675446e+01 1.7842480772201046e+01 -2864 1 0.0 -2.4807836316761106e-01 1.8424164978434369e+01 1.7627232791142333e+01 -2863 2 0.0 -2.9784684085322161e-01 1.8636495369112314e+01 1.8515059446108967e+01 -363 1 0.0 3.4675805520032887e+00 1.6679250419664033e+01 1.6457254517733265e+01 -8204 1 0.0 1.7944857920379249e+00 1.8891683167199815e+01 1.9280184185429032e+01 -4986 1 0.0 1.7349506945174817e+00 1.5580878418456066e+01 2.0788738969605266e+01 -8205 1 0.0 3.3173107746188792e+00 1.9210684437578962e+01 1.9089741528564232e+01 -8203 2 0.0 2.6060100370083910e+00 1.8985097128465750e+01 1.9791072530138308e+01 -1486 2 0.0 -1.7137683835209791e-01 1.6577351209118984e+01 2.1892681902132196e+01 -7533 1 0.0 5.3136125339337248e+00 1.8867599946403370e+01 1.8129342034713357e+01 -1488 1 0.0 -3.3067859071571337e-02 1.7562026467988424e+01 2.1889084731764044e+01 -7847 1 0.0 4.9057282426078848e+00 1.7404891963991208e+01 2.4182604978155947e+01 -8546 1 0.0 7.5136298472833540e-01 1.6102024669426704e+01 2.4913718703420447e+01 -8547 1 0.0 -2.8640656538584830e-01 1.5492804791185476e+01 2.5931265889277078e+01 -7848 1 0.0 3.3700387655301762e+00 1.7282535228033332e+01 2.4444504572930789e+01 -7846 2 0.0 4.1851912577710184e+00 1.6719361718018817e+01 2.4296661268867332e+01 -535 2 0.0 1.3280358786936290e+00 1.8637582947354698e+01 2.4606443591121042e+01 -536 1 0.0 4.2156299480224979e-01 1.8921968684011425e+01 2.4309576852605648e+01 -6950 1 0.0 4.1897399972420954e+00 1.5793651552332150e+01 2.2777665701403095e+01 -5333 1 0.0 -1.0035827298082489e-01 1.8943002080453464e+01 2.9286156681721767e+01 -2618 1 0.0 4.1286620791229955e+00 1.7581781953004999e+01 3.0094788800318405e+01 -3991 2 0.0 1.3449168760147374e+00 1.5487927262326934e+01 2.8773811292185183e+01 -2617 2 0.0 3.9434670585959113e+00 1.6617357206777630e+01 3.0083042299361058e+01 -8628 1 0.0 3.0153463024215692e+00 1.6052488299573827e+01 3.2959293968642896e+01 -8626 2 0.0 3.8307753078119680e+00 1.5637882413981048e+01 3.2643656663561870e+01 -8627 1 0.0 3.8250042734004390e+00 1.5853155025287823e+01 3.1682267412343212e+01 -3188 1 0.0 1.9392490597619885e+00 1.7999673832388648e+01 3.2264138563925755e+01 -3187 2 0.0 1.5320358512699108e+00 1.7235982674016608e+01 3.2687820769397959e+01 -2619 1 0.0 4.7635553838682014e+00 1.6158878090694884e+01 2.9780798579477207e+01 -8331 1 0.0 -8.1059378606301025e-02 1.9211905204860216e+01 3.2859519389873029e+01 -3993 1 0.0 2.2179810945600540e+00 1.5840075579481248e+01 2.8894483393029194e+01 -3992 1 0.0 1.1289110107417417e+00 1.5894110869359839e+01 2.7893349033249159e+01 -3341 1 0.0 -4.0616877352173175e-02 1.5521328511038885e+01 3.2022842317221375e+01 -1080 1 0.0 2.1010247553068728e+00 1.7350293884953274e+01 3.6360063564002502e+01 -2225 1 0.0 1.3639999138208876e+00 1.8888614253408285e+01 3.8144141405118006e+01 -1079 1 0.0 1.8718177664101616e+00 1.5869688638769215e+01 3.6364682928233293e+01 -3189 1 0.0 1.3353992513546917e+00 1.7438054893093309e+01 3.3650102069465490e+01 -2224 2 0.0 1.7271802644862220e+00 1.9179949735815715e+01 3.7319200114543392e+01 -1078 2 0.0 2.5122442842656612e+00 1.6504128208593670e+01 3.6208747996652107e+01 -683 1 0.0 5.3516952686444661e+00 1.6209071708886690e+01 3.3601386315751910e+01 -5553 1 0.0 5.0337433996103007e+00 1.8524103354484811e+01 3.4406568089834522e+01 -1664 1 0.0 5.0560853297187025e+00 1.8946606708677955e+01 3.7942155272316526e+01 -5455 2 0.0 9.0118166240337483e-01 1.7587454829721498e+01 3.9979256451601799e+01 -5457 1 0.0 -5.5899721232580468e-02 1.7680226026922046e+01 3.9819613868891508e+01 -3651 1 0.0 4.2224979569578336e+00 1.6395491577175257e+01 4.2772706206812146e+01 -3650 1 0.0 5.0810639875599639e+00 1.7092660139741035e+01 4.3976060580935226e+01 -7452 1 0.0 1.3300585909273754e+00 1.5792829594314487e+01 3.9960799634826984e+01 -5456 1 0.0 1.2094549186306078e+00 1.7915490878460030e+01 4.0792272597041062e+01 -3649 2 0.0 4.2694599527215491e+00 1.6535804076138753e+01 4.3772560692259447e+01 -5483 1 0.0 2.9172783098021915e+00 1.8436162645450906e+01 4.3971910036577270e+01 -4367 1 0.0 4.5355583931925896e+00 1.6045630937449506e+01 4.0201371687084844e+01 -6344 1 0.0 3.8442535686159718e-01 1.9065637880612503e+01 4.3376029983721196e+01 -440 1 0.0 3.5000413566280897e+00 1.8831808411929281e+01 4.1520339406563835e+01 -439 2 0.0 2.5438529980183708e+00 1.9069727003409096e+01 4.1788183675607314e+01 -6343 2 0.0 -2.0981741842922139e-01 1.8528808880349491e+01 4.2842136825202061e+01 -4366 2 0.0 4.4617735842223532e+00 1.5519082110736967e+01 4.1042562332010789e+01 -1898 1 0.0 4.8072947624324938e+00 2.1427981964866962e+01 1.7509519161425176e+00 -1104 1 0.0 4.1066780043626316e-01 2.1133206513038896e+01 2.4314883384008779e-02 -1897 2 0.0 4.7303770953275235e+00 2.1284038996597701e+01 8.1721021987950460e-01 -5206 2 0.0 4.4182135700659995e+00 2.1890791382261060e+01 3.7421917694851015e+00 -5207 1 0.0 4.2258839760718061e+00 2.2761072105004004e+01 4.0990943653246754e+00 -3659 1 0.0 3.7271978238294032e+00 2.2864269589509608e+01 1.5230272033029119e-01 -7397 1 0.0 -2.3379409204373031e-01 2.2334315941666127e+01 2.5527307734826086e+00 -5208 1 0.0 3.5445000025789546e+00 2.1416720799161112e+01 3.8788489257244363e+00 -1899 1 0.0 4.2574424185492363e+00 2.0458056999493625e+01 7.3290650383606204e-01 -2084 1 0.0 1.6611589078875990e+00 2.0095513588166689e+01 4.7203051209336513e+00 -2083 2 0.0 1.7589012185755406e+00 2.1115233866077801e+01 4.8120261969765270e+00 -7398 1 0.0 -2.3455870399603454e-01 2.3320616639998839e+01 1.4817542999540150e+00 -5531 1 0.0 4.8761660552761645e+00 2.0732550007031865e+01 9.2341383452501198e+00 -7877 1 0.0 1.9771994759485709e+00 2.2077096972151551e+01 1.0738250569639712e+01 -53 1 0.0 2.7346294701663552e+00 2.1125747355955447e+01 8.2768391512721671e+00 -2085 1 0.0 1.7654668982985493e+00 2.1157679183468812e+01 5.7910928383126183e+00 -5532 1 0.0 4.8681875412114222e+00 2.2256664162888377e+01 9.3417868811590701e+00 -54 1 0.0 1.7247137385557947e+00 1.9911516906968362e+01 8.0993191008325258e+00 -5530 2 0.0 4.4744523206616584e+00 2.1556563379554404e+01 8.8277699382468473e+00 -52 2 0.0 1.8640987495815455e+00 2.0929322673791827e+01 7.9612637530410009e+00 -7611 1 0.0 2.6919388823999213e-01 2.1467704610576096e+01 8.7760797861403201e+00 -7876 2 0.0 2.2240236943714757e+00 2.1308418050457011e+01 1.1380831874506930e+01 -2533 2 0.0 7.0781576507927402e-01 2.2934523850827699e+01 1.5952856919989806e+01 -4404 1 0.0 6.6221663744070458e-01 2.1727213361037521e+01 1.4533450169026615e+01 -4403 1 0.0 1.0513378504705608e+00 2.1242988000968001e+01 1.3056475131879301e+01 -662 1 0.0 3.4506614657031180e+00 2.2061057161083614e+01 1.2273530260172372e+01 -4402 2 0.0 5.5266821499894447e-01 2.0966063999237598e+01 1.3907778724434737e+01 -3463 2 0.0 5.1998232806046136e+00 1.9962009973733490e+01 1.4095881745481771e+01 -661 2 0.0 4.3117709761541034e+00 2.2268039307946051e+01 1.2861051118144657e+01 -663 1 0.0 4.5144099242781550e+00 2.1307454095595087e+01 1.3109157246575482e+01 -7878 1 0.0 2.1324420511882267e+00 2.0460383804104445e+01 1.0927876735390781e+01 -7532 1 0.0 4.8642938616733904e+00 2.0278653252288404e+01 1.7662148007165982e+01 -7699 2 0.0 2.9276796356014172e+00 2.3279688648181509e+01 1.8092194809187450e+01 -7700 1 0.0 3.5724945191255411e+00 2.2577530363075461e+01 1.8096298642201667e+01 -704 1 0.0 2.1258896198929382e+00 2.0605886197907161e+01 2.1020851067991270e+01 -3775 2 0.0 2.5988986869483111e-01 2.2777564320124473e+01 1.9110938937334563e+01 -2310 1 0.0 3.2002390387488506e+00 2.2842917310009270e+01 2.1371529220091219e+01 -705 1 0.0 1.1752075847926251e+00 2.1877937755851573e+01 2.0816119706151042e+01 -703 2 0.0 1.9352988354728047e+00 2.1572778389795570e+01 2.1338823303692742e+01 -3334 2 0.0 4.8574448927398421e+00 1.9711585455194950e+01 2.1397506215316838e+01 -2535 1 0.0 8.5974656892243928e-01 2.2564644127816852e+01 1.6884000764500936e+01 -3776 1 0.0 1.1238051869836387e+00 2.2781270150267662e+01 1.8739928482394980e+01 -3336 1 0.0 3.9015827038534736e+00 1.9510617858557865e+01 2.1182014896461535e+01 -2309 1 0.0 4.4080812689107765e+00 2.3131624687045036e+01 2.0601519806598557e+01 -6049 2 0.0 2.0796615506423737e+00 2.2216091875039908e+01 2.4587158029209441e+01 -6050 1 0.0 2.8847643331091946e+00 2.2148738861700735e+01 2.4074006838743905e+01 -8136 1 0.0 3.1637774954800397e+00 2.1089990559027267e+01 2.5814614663098325e+01 -8134 2 0.0 3.7700689009058070e+00 2.0437862328404012e+01 2.6192530734181616e+01 -6051 1 0.0 1.3848056434072757e+00 2.2588831596993842e+01 2.3954077765189581e+01 -8135 1 0.0 4.1000435534396882e+00 2.0827867145065120e+01 2.7004976970890308e+01 -3335 1 0.0 4.8498966760125155e+00 2.0356661007426219e+01 2.2108904998562089e+01 -1077 1 0.0 4.8747747158652954e+00 2.2403572957207412e+01 2.2555773526447787e+01 -1075 2 0.0 5.0810702797138516e+00 2.1675737229960035e+01 2.3199627560975173e+01 -6441 1 0.0 5.2557697893187880e+00 1.9506104459014647e+01 2.5252389754194141e+01 -537 1 0.0 1.6746349592810588e+00 1.9476436380893031e+01 2.4848382248802206e+01 -4547 1 0.0 8.3195198944241144e-01 2.1162417354870147e+01 2.9046087970686319e+01 -654 1 0.0 4.6450512185186339e+00 2.2855743070204650e+01 3.2431004760853995e+01 -1731 1 0.0 5.1938809400001595e+00 2.1493805942177246e+01 2.8671050582336136e+01 -4546 2 0.0 8.4203384537595327e-01 2.2122880815742015e+01 2.9074603928123473e+01 -652 2 0.0 3.8848660262819275e+00 2.2491776936243088e+01 3.2000822405567035e+01 -653 1 0.0 3.3965325848754344e+00 2.2122853720428786e+01 3.2733539667403974e+01 -4896 1 0.0 4.0658058425362249e+00 2.2783685649215936e+01 3.0056469535833909e+01 -7757 1 0.0 2.2893555780189505e+00 1.9748428421023174e+01 3.0611716916407079e+01 -4894 2 0.0 3.6579202845744025e+00 2.2919579823880383e+01 2.9126656109529019e+01 -4548 1 0.0 1.8006471762917720e+00 2.2335850646722442e+01 2.9183716929908858e+01 -7023 1 0.0 2.9252834025764307e-01 2.1985370802129214e+01 3.1106713664737349e+01 -7021 2 0.0 3.9535176622475587e-01 2.2162427501071438e+01 3.2057003806647003e+01 -7758 1 0.0 3.4901420425388405e+00 2.0374956096903240e+01 3.1306044401870377e+01 -5332 2 0.0 2.7162083295884332e-01 1.9547750355524958e+01 3.0020037537232000e+01 -8330 1 0.0 3.8655410799908074e-01 2.0620418721264713e+01 3.3012417833340862e+01 -7756 2 0.0 3.2707455709826641e+00 1.9602725086286451e+01 3.0759999277911646e+01 -2262 1 0.0 2.2050572922489855e+00 2.3330594076434554e+01 3.5392002481913750e+01 -2261 1 0.0 3.4256340414176578e+00 2.3042473584036088e+01 3.6239065946756355e+01 -6519 1 0.0 1.7828599957716484e+00 2.2539513918350799e+01 3.7733617571032752e+01 -5551 2 0.0 5.3160034451703249e+00 1.9452094959473342e+01 3.4200285766181381e+01 -1940 1 0.0 2.8386461935343963e+00 2.1245782266368771e+01 3.4923084746613583e+01 -1941 1 0.0 2.2136643037565129e+00 2.0440820784335855e+01 3.3700948268922943e+01 -2260 2 0.0 2.5734184749386415e+00 2.2652528899527624e+01 3.5990138051051048e+01 -6517 2 0.0 1.3487908132558759e+00 2.2319007824833772e+01 3.8583013696457215e+01 -1939 2 0.0 3.0122792968742740e+00 2.0757553008875743e+01 3.4039953675084732e+01 -2226 1 0.0 2.5867926677949415e+00 1.9552609980160589e+01 3.7515276011870895e+01 -8329 2 0.0 5.5706438743296105e-01 1.9706416791247175e+01 3.3413836448378404e+01 -5552 1 0.0 4.5504429009227758e+00 1.9990665944356309e+01 3.3947385484078652e+01 -1663 2 0.0 5.0243180555886067e+00 1.9855208870875373e+01 3.7520548643914722e+01 -5240 1 0.0 -6.3123241461692237e-02 2.0711209680336868e+01 3.8613407425778007e+01 -1713 1 0.0 -3.1647086849631723e-01 1.9628101860988274e+01 3.6400458723177863e+01 -2320 2 0.0 3.2913561998742056e+00 2.1990782560392290e+01 4.0376676431722572e+01 -2322 1 0.0 4.2217532348598574e+00 2.2314696317043648e+01 4.0104417630751414e+01 -1103 1 0.0 1.7212730885989878e+00 2.0413431233657239e+01 4.4253716262513066e+01 -2321 1 0.0 2.6686087163591998e+00 2.2114649816991022e+01 3.9630686553106955e+01 -6030 1 0.0 2.0316022257553592e+00 2.2885024937713400e+01 4.1917535918363001e+01 -6029 1 0.0 1.0193008105796904e+00 2.2526503090454060e+01 4.2983783138699664e+01 -441 1 0.0 2.5124006253759865e+00 1.9985073388480881e+01 4.1413423267725832e+01 -1102 2 0.0 9.8309167566573064e-01 2.0964343547678489e+01 4.3940658138144784e+01 -6028 2 0.0 1.2956885264154139e+00 2.3268916286746677e+01 4.2385087616163887e+01 -6518 1 0.0 5.1856267948224455e-01 2.2802713431791982e+01 3.8881330149422979e+01 -85 2 0.0 2.9424328819304608e+00 2.5651018696348551e+01 2.2597451413567988e+00 -7137 1 0.0 3.7774531053921123e+00 2.5062910411643895e+01 4.1168548912898046e+00 -4087 2 0.0 3.0481509153216235e-01 2.7016089961825092e+01 3.0918203024899902e+00 -4088 1 0.0 -1.9442150324913235e-01 2.6592264894603112e+01 3.8649231914920588e+00 -7135 2 0.0 4.3832435743257374e+00 2.4634133762767298e+01 4.7942998780490038e+00 -87 1 0.0 2.7201745165837194e+00 2.4884988389036856e+01 1.7271579794233025e+00 -86 1 0.0 2.1483339329833973e+00 2.6081939446577540e+01 2.6088700904988928e+00 -3658 2 0.0 3.3543842086835172e+00 2.3777873974509760e+01 8.3055742148311462e-02 -966 1 0.0 4.3975419704083074e-01 2.5244397980920468e+01 1.2557432879370967e-01 -5249 1 0.0 4.0510034645425179e+00 2.6958872908343267e+01 1.4094390945204252e+00 -964 2 0.0 -1.2121639527618250e-01 2.5016958093940605e+01 9.4131885606048971e-01 -965 1 0.0 -1.2152243173061145e-01 2.5863464380141885e+01 1.4671616540462542e+00 -2988 1 0.0 4.4566363527133399e+00 2.4505878603896239e+01 9.2312980123081125e+00 -842 1 0.0 3.3972883594384280e+00 2.5774492005180118e+01 7.7138760378334457e+00 -1110 1 0.0 7.7831937436732779e-01 2.4406967316370874e+01 8.0759348540374827e+00 -3174 1 0.0 -7.1026256132982912e-02 2.5423608920193136e+01 5.8703527736951688e+00 -841 2 0.0 3.8815174571850877e+00 2.4986660586300186e+01 7.5377880302642737e+00 -843 1 0.0 3.1794369047575666e+00 2.4349127730807567e+01 7.4420608872908360e+00 -1108 2 0.0 9.1796655158148854e-01 2.4183640152386616e+01 7.1382342847023423e+00 -7072 2 0.0 1.8022096178229035e+00 2.3797124887741465e+01 1.0306784293068047e+01 -2986 2 0.0 4.9285465077274093e+00 2.4243521952140565e+01 1.0109881271536320e+01 -7073 1 0.0 2.4847565905017244e+00 2.4368811442561444e+01 1.0714622020311731e+01 -2987 1 0.0 4.7410398479082776e+00 2.4938411157058127e+01 1.0787377681659722e+01 -1109 1 0.0 3.6678618837071586e-01 2.3368692773703952e+01 6.8984844379982899e+00 -5641 2 0.0 8.3505186630823069e-02 2.7160721047823021e+01 8.5927893461411919e+00 -7136 1 0.0 4.0929280831409303e+00 2.4918433360029557e+01 5.6935921357098129e+00 -7074 1 0.0 1.0086627983043894e+00 2.4131447796775351e+01 1.0778665895576882e+01 -4393 2 0.0 5.3593471079377970e+00 2.5443589712870157e+01 1.6106428537517147e+01 -7742 1 0.0 8.5682132863811766e-01 2.5732573114093579e+01 1.2947333532357172e+01 -673 2 0.0 3.4821370103493714e+00 2.4303043023398399e+01 1.4795214612270311e+01 -321 1 0.0 3.3176149450680086e+00 2.6715729303458719e+01 1.2733865635461669e+01 -2534 1 0.0 1.5413825152626510e+00 2.3474031331417830e+01 1.5914209494456202e+01 -320 1 0.0 2.3678725766747615e+00 2.7223143911232309e+01 1.4003490198464677e+01 -7741 2 0.0 9.6223713034288338e-02 2.5151439385116138e+01 1.2560882147425872e+01 -319 2 0.0 2.5075287771586092e+00 2.6511441607567523e+01 1.3268717718132546e+01 -675 1 0.0 3.6558785655760779e+00 2.3464145015029601e+01 1.4250403371428689e+01 -674 1 0.0 2.9791829922320319e+00 2.4985842562148783e+01 1.4205388527489024e+01 -4395 1 0.0 4.7409879244549078e+00 2.4776077850466685e+01 1.5771342943107520e+01 -1756 2 0.0 5.0324026056594908e+00 2.6774730799936641e+01 1.1871400785017840e+01 -7752 1 0.0 4.3226952295894909e+00 2.6302041054199908e+01 2.0048776304032160e+01 -3777 1 0.0 3.4874905922216426e-02 2.3736849568735906e+01 1.9036782442331912e+01 -7750 2 0.0 3.6422486084219869e+00 2.6890377435851775e+01 1.9661899008827401e+01 -7701 1 0.0 3.4004537147846263e+00 2.4003829872214300e+01 1.8475687857106152e+01 -2308 2 0.0 3.8904138292818793e+00 2.3585096247645325e+01 2.1283403108948473e+01 -7751 1 0.0 3.7600558369644661e+00 2.6815063797885429e+01 1.8729113338299687e+01 -728 1 0.0 1.5507198279646728e+00 2.6979426636545266e+01 2.1835583538982359e+01 -5054 1 0.0 4.4480348639809986e+00 2.6962627278479459e+01 1.6449459335722391e+01 -7235 1 0.0 2.1613677557899522e+00 2.5219231502630901e+01 2.6317402529207243e+01 -7596 1 0.0 3.8869580363558294e+00 2.5733942340867110e+01 2.4576611993629019e+01 -778 2 0.0 7.7460758424337195e-01 2.5609180704451383e+01 2.3128100227534766e+01 -7234 2 0.0 2.1934505991001241e+00 2.4887351170298142e+01 2.5432685154560257e+01 -780 1 0.0 1.4336177208891190e+00 2.5626834274591928e+01 2.3874005950615292e+01 -7236 1 0.0 1.9882342949580685e+00 2.3920824903155655e+01 2.5432869587903586e+01 -779 1 0.0 4.4650289336963955e-01 2.4695344280952565e+01 2.3120156336438448e+01 -7594 2 0.0 4.5550977408692770e+00 2.6447940299977549e+01 2.4557927129129851e+01 -7595 1 0.0 4.3388620242153468e+00 2.7038145939358341e+01 2.5261070648520391e+01 -6000 1 0.0 5.1240920034792810e+00 2.6250734273651450e+01 2.2500411807072158e+01 -5396 1 0.0 3.7829180990469169e+00 2.5873116339401825e+01 2.8217739892955546e+01 -5395 2 0.0 2.8860904948914232e+00 2.5537507970526125e+01 2.8199680944379747e+01 -5904 1 0.0 2.8925698475453698e+00 2.4267993231439039e+01 3.1513071295777277e+01 -5903 1 0.0 1.7692246147561459e+00 2.5147463467218532e+01 3.0956638479750186e+01 -5902 2 0.0 2.6427513702837904e+00 2.5187993063656531e+01 3.1520983768659246e+01 -180 1 0.0 3.1035213653792351e+00 2.6876083712115719e+01 3.1138582700489327e+01 -5397 1 0.0 2.5666121183873565e+00 2.6415719420975961e+01 2.8498946700216500e+01 -4895 1 0.0 3.5795912868631752e+00 2.3910968451006639e+01 2.9054426519480522e+01 -4762 2 0.0 3.4942035821109219e-02 2.5613861039917605e+01 3.0588794254365464e+01 -8587 2 0.0 5.2948912036517504e+00 2.6888935048530847e+01 2.8960163426162293e+01 -4764 1 0.0 -1.9083285771105610e-01 2.6334658988992128e+01 3.0042422298366883e+01 -6890 1 0.0 2.1802816538860714e+00 2.4969884386969039e+01 3.3590304635615269e+01 -3666 1 0.0 1.1570063860184023e+00 2.5631366103346537e+01 3.5636413516722286e+01 -1279 2 0.0 3.7828733412278650e+00 2.5973186362978371e+01 3.5723691147527973e+01 -6889 2 0.0 1.5570625423170545e+00 2.4474945759145537e+01 3.4093452112528169e+01 -3664 2 0.0 5.1504165348178432e-01 2.6230221080557619e+01 3.6107369809332951e+01 -4230 1 0.0 4.6474835790975595e+00 2.4726494159546018e+01 3.6728494424729021e+01 -6891 1 0.0 7.7302772907334227e-01 2.4455624625563377e+01 3.3504558638178537e+01 -1281 1 0.0 4.4966463601106996e+00 2.6124089386159799e+01 3.4997858696731228e+01 -4228 2 0.0 5.0436153905380445e+00 2.3876553176988232e+01 3.7054231204042736e+01 -3665 1 0.0 1.2378211461215333e-01 2.6873965928280008e+01 3.5502850723703844e+01 -1280 1 0.0 4.0332537817019887e+00 2.6677262470316226e+01 3.6323188150667818e+01 -1302 1 0.0 5.2011135500860295e+00 2.6046552703476792e+01 4.1789515807612460e+01 -4804 2 0.0 4.9974857385616742e+00 2.3997554571271749e+01 4.2217055489092715e+01 -5610 1 0.0 1.0228625969301930e+00 2.6751298194173778e+01 4.3002946000005579e+01 -5609 1 0.0 1.8416176071122061e+00 2.5339007632053033e+01 4.2954483060551524e+01 -5608 2 0.0 1.6128353097101051e+00 2.6146783974283515e+01 4.3460453997948392e+01 -4806 1 0.0 4.3973583313362425e+00 2.4128335867101590e+01 4.3026835728560499e+01 -3660 1 0.0 2.5979516538983702e+00 2.3616629635648444e+01 4.4203114469652363e+01 -4805 1 0.0 4.4807155073729659e+00 2.3645894019957595e+01 4.1476070305468212e+01 -5250 1 0.0 4.3710866215198871e+00 2.8009377322554503e+01 3.5410588020004963e-01 -6486 1 0.0 1.0120822250377877e+00 3.0027742028772728e+01 3.4892344897754115e+00 -7745 1 0.0 5.2000211182908522e+00 2.8933297559369695e+01 3.8164041694930528e+00 -6485 1 0.0 2.4033371607793428e+00 2.9492025005490408e+01 4.0279129668141778e+00 -5248 2 0.0 4.6791825034377981e+00 2.7657809582231426e+01 1.1970374922380191e+00 -273 1 0.0 5.1794442219197245e-01 3.0499035717797529e+01 1.4568005197165581e+00 -6484 2 0.0 1.5196038317249347e+00 2.9854809694053539e+01 4.3094742023269177e+00 -7744 2 0.0 4.3133060649794572e+00 2.9241230696606060e+01 3.5734417805111747e+00 -7746 1 0.0 4.1978648014259443e+00 2.8853077266167183e+01 2.6234935159826160e+00 -271 2 0.0 -1.4194774994293785e-01 3.0073998393978009e+01 2.0172028980394781e+00 -7162 2 0.0 1.6459390467828279e+00 3.1041877254738932e+01 -1.7779921600507065e-02 -4089 1 0.0 2.4405655500353096e-01 2.7971993528599757e+01 3.3307051481533123e+00 -1998 1 0.0 4.3965724232322501e+00 3.0886988472753579e+01 4.0490856958957169e+00 -2502 1 0.0 -2.9807018240004535e-01 2.9289563243562135e+01 5.1100221068415790e+00 -7041 1 0.0 3.4308145113969535e+00 2.9210244065525956e+01 8.4548770460097149e+00 -5643 1 0.0 9.7365601872277274e-02 2.7558178275847375e+01 9.4810308418135225e+00 -1931 1 0.0 4.8647845612272844e+00 2.9423198049529965e+01 9.9975234003405138e+00 -2647 2 0.0 6.1907802721663496e-01 3.0551561675580288e+01 8.2526380275247231e+00 -2131 2 0.0 2.6871043155531820e+00 2.7646513844685163e+01 7.1968011686955649e+00 -7039 2 0.0 3.2492817117485790e+00 3.0009221308238310e+01 8.9714732786945905e+00 -2132 1 0.0 2.6008595434972706e+00 2.7925826727083944e+01 6.2651689116088010e+00 -2649 1 0.0 1.5341661128031099e+00 3.0226737870230860e+01 8.3743665334140882e+00 -7040 1 0.0 3.8058171433219572e+00 3.0637871544978228e+01 8.4489213825211795e+00 -2648 1 0.0 1.0388299964032349e-01 2.9766665997557670e+01 7.9978379620501521e+00 -2133 1 0.0 1.7924798845160903e+00 2.7441501714207671e+01 7.4913738899168267e+00 -6337 2 0.0 1.5176624927896230e+00 2.8360273364222031e+01 1.5362421095244432e+01 -6338 1 0.0 5.8922995776752307e-01 2.8306435668912542e+01 1.5458792116412861e+01 -5383 2 0.0 2.0125373666635680e+00 3.0768355138333710e+01 1.4014260166552097e+01 -6339 1 0.0 1.6976683079785682e+00 2.9169865865402176e+01 1.4849459847730639e+01 -3256 2 0.0 8.3546956728156219e-01 3.0941688570147814e+01 1.1406517136747752e+01 -5385 1 0.0 1.5128138602110468e+00 3.0662741928430783e+01 1.3143833258784390e+01 -6801 1 0.0 5.0305593836858149e+00 2.9934143268148880e+01 1.2542395524906059e+01 -1757 1 0.0 5.2653657788065784e+00 2.7409826676323821e+01 1.1184019419542210e+01 -6799 2 0.0 4.6479461350517726e+00 3.0686367277210664e+01 1.3011103121878600e+01 -5384 1 0.0 2.9136730724674158e+00 3.0703266309247734e+01 1.3780990418100906e+01 -5055 1 0.0 3.0366870654045024e+00 2.7813217097469138e+01 1.6363682569211544e+01 -942 1 0.0 4.9235875271862806e-01 2.8419654988431141e+01 2.0685009490899425e+01 -970 2 0.0 4.8440763897413568e+00 2.9675451240535416e+01 2.0148336216332083e+01 -971 1 0.0 4.6294845060652330e+00 3.0050478554581673e+01 2.1041078015765958e+01 -729 1 0.0 2.5782622014481080e+00 2.7649008653894931e+01 2.0841123378417208e+01 -7521 1 0.0 4.8003313917043160e+00 2.9256895750518197e+01 1.6589969279319003e+01 -727 2 0.0 1.9033436959803725e+00 2.7865874106754418e+01 2.1558821759193528e+01 -5053 2 0.0 3.8711216321677817e+00 2.7607856389673877e+01 1.6877266248946889e+01 -972 1 0.0 4.2883303776019233e+00 2.8887168188090897e+01 2.0164845629821070e+01 -2550 1 0.0 3.3008963233618127e+00 2.9622088145384101e+01 2.5844370961029718e+01 -867 1 0.0 1.8908282209990626e+00 3.0617538302590027e+01 2.2874692674764077e+01 -6107 1 0.0 -2.0600314023761138e-01 2.8949749541814604e+01 2.6816340904809003e+01 -2548 2 0.0 3.1999210173598347e+00 2.8875931937260976e+01 2.6470111974844507e+01 -865 2 0.0 1.9323880753172409e+00 3.0035518173003556e+01 2.3630805454118619e+01 -4605 1 0.0 3.7093486147122823e+00 2.9842930261391356e+01 2.3857741307638403e+01 -4603 2 0.0 4.5340346364761031e+00 2.9346131622939780e+01 2.3607827258018030e+01 -866 1 0.0 1.9023462473622881e+00 2.9160070726072551e+01 2.3207723087455761e+01 -4604 1 0.0 4.2454503653968096e+00 2.8572940588542714e+01 2.3154929657645905e+01 -6108 1 0.0 1.1799357847707233e+00 2.9726316490307784e+01 2.6694166781205197e+01 -2549 1 0.0 3.7974534265806037e+00 2.9054152587865484e+01 2.7218309060366472e+01 -6106 2 0.0 3.3004980369118708e-01 2.9691495005161876e+01 2.7239263322396518e+01 -178 2 0.0 3.3435202816494574e+00 2.7770223696075512e+01 3.0750937970381205e+01 -6616 2 0.0 7.8349768333664160e-01 2.8971459770038191e+01 3.0176113247995080e+01 -1229 1 0.0 6.7527847591054746e-01 3.0385795511201508e+01 3.1884738832578446e+01 -6618 1 0.0 1.1351317367313933e+00 2.9410843424597040e+01 2.9399913635630256e+01 -6617 1 0.0 1.5382424681217430e+00 2.8446497198597168e+01 3.0437145900957596e+01 -1228 2 0.0 8.1016634514679708e-01 3.0921596214829968e+01 3.2699894617823517e+01 -179 1 0.0 3.7833310151754009e+00 2.8194346011023590e+01 3.1487151287132821e+01 -1788 1 0.0 4.7042856908523945e+00 3.0832862979398818e+01 2.9465807100407652e+01 -8589 1 0.0 4.7822510625092676e+00 2.7419269542948463e+01 2.9560992745078899e+01 -2902 2 0.0 4.6201643291025540e+00 2.8815758116776642e+01 3.2869599458399463e+01 -1786 2 0.0 4.5776386295729505e+00 3.0948721225944009e+01 2.8495434378599494e+01 -7643 1 0.0 2.7205909603287859e+00 3.1140308241183405e+01 3.3029517446094360e+01 -2487 1 0.0 3.9162539063095476e+00 3.0944456590528311e+01 3.7339185839599637e+01 -1230 1 0.0 4.1948246326509020e-01 3.0433764949327458e+01 3.3461595051995431e+01 -2662 2 0.0 1.3380423091637195e+00 2.8407102123444400e+01 3.8010942672331396e+01 -2485 2 0.0 3.0916007067699378e+00 3.0917918052132073e+01 3.6792234613420916e+01 -2486 1 0.0 3.4509401331761045e+00 3.0999969865301122e+01 3.5939588084734609e+01 -2663 1 0.0 1.3451543069506047e+00 2.9161650837967983e+01 3.7387633725489124e+01 -2664 1 0.0 1.4293170305653067e+00 2.7551802235138844e+01 3.7480879663573575e+01 -2904 1 0.0 4.3549657748895525e+00 2.9685403229592797e+01 3.3267274525862319e+01 -371 1 0.0 5.2542260031138346e+00 2.8465241755623396e+01 3.8148919021919539e+01 -4928 1 0.0 3.1707009362808041e+00 2.8145277345793204e+01 3.9034496041788302e+01 -4927 2 0.0 3.8165861244526358e+00 2.8386333742541339e+01 3.9691589856395609e+01 -3047 1 0.0 3.8537604627623709e+00 3.0369099556380416e+01 4.0792632438933708e+01 -523 2 0.0 3.6406740424481114e+00 2.8227659472863095e+01 4.3171369383447981e+01 -524 1 0.0 2.8852051825889999e+00 2.7623627912543746e+01 4.3081121484617825e+01 -525 1 0.0 3.3990131228047451e+00 2.8991987162522676e+01 4.2560263201506061e+01 -1301 1 0.0 5.0006852234898282e+00 2.7465684040337923e+01 4.2363230686096287e+01 -4929 1 0.0 3.8418755700048601e+00 2.7763715335959134e+01 4.0407770609249667e+01 -8548 2 0.0 -2.6592707359680084e-01 2.7609981180268672e+01 4.2198888982806139e+01 -3046 2 0.0 3.6647579699988082e+00 3.1211026972996024e+01 4.1189006844955969e+01 -1997 1 0.0 3.4652219451539845e+00 3.2144352469971381e+01 4.0943451667966952e+00 -5002 2 0.0 1.5634428858844767e+00 3.2847176354441189e+01 3.3742630593403344e+00 -5004 1 0.0 1.9402742020223274e+00 3.2857166408035212e+01 2.4409529324912538e+00 -3391 2 0.0 -2.2749278026872724e-01 3.4876192024754623e+01 3.7448608143920872e+00 -1996 2 0.0 4.3869391125698627e+00 3.1849736270270405e+01 4.2880439376884221e+00 -5003 1 0.0 9.0411912454882915e-01 3.3604139250893688e+01 3.3661465029898072e+00 -1306 2 0.0 4.4973949212072375e+00 3.2406602060387755e+01 6.5478217101579228e-01 -1308 1 0.0 4.1948361879319362e+00 3.3340737796424591e+01 4.5677067257599768e-01 -7164 1 0.0 2.5160129595006295e+00 3.1359765934393177e+01 2.1606676235194244e-01 -1307 1 0.0 4.9061247698020383e+00 3.2199039650147171e+01 -2.4742516697334685e-01 -1196 1 0.0 1.9301067608028157e+00 3.4230868027980016e+01 7.6199425539243970e+00 -1197 1 0.0 2.2254244545490489e+00 3.3491383063854947e+01 6.4058353725841979e+00 -203 1 0.0 4.3173949083946397e+00 3.1727936307789747e+01 6.1757337574197928e+00 -204 1 0.0 3.8106281802514994e+00 3.2610375087757028e+01 7.2642865256850806e+00 -202 2 0.0 4.5205566739819441e+00 3.1991950882636019e+01 7.1248182026438576e+00 -2362 2 0.0 9.2285353595351460e-01 3.2081798923672388e+01 6.0738415942329862e+00 -2363 1 0.0 9.1319277408280786e-01 3.1606438727565052e+01 6.9188208796530644e+00 -133 2 0.0 2.7037437545266680e+00 3.3610049087838654e+01 1.0121423609227589e+01 -135 1 0.0 3.1150866215394415e+00 3.4365904787191852e+01 9.7223595162890284e+00 -1195 2 0.0 2.5621452826429900e+00 3.4291713552730606e+01 6.8788016831028145e+00 -3257 1 0.0 1.4729952408825342e+00 3.1348386904595337e+01 1.0818100061222879e+01 -2364 1 0.0 1.1958222802016942e+00 3.1367273459489578e+01 5.4170117455883506e+00 -134 1 0.0 3.3935603875816285e+00 3.3373043391954738e+01 1.0779740581588749e+01 -4941 1 0.0 1.4210881068451842e+00 3.2300324992084917e+01 1.4699519510858719e+01 -4939 2 0.0 1.1234295893220583e+00 3.3147666674748109e+01 1.5123428299258212e+01 -4940 1 0.0 4.0383015959852364e-01 3.2842021947242323e+01 1.5641625996857947e+01 -6145 2 0.0 5.3052452730579649e+00 3.3646070564991675e+01 1.5040922704899982e+01 -6146 1 0.0 4.7377109086953464e+00 3.3244416101231913e+01 1.5776838317829206e+01 -4977 1 0.0 4.5290820355758390e+00 3.4010272047128424e+01 1.3442129116099959e+01 -1901 1 0.0 -5.5516484431883284e-02 3.3875442533118594e+01 1.3822420941237358e+01 -4976 1 0.0 3.8578471803152823e+00 3.5022787174118129e+01 1.2562031241504698e+01 -6035 1 0.0 1.3713570140722577e+00 3.4666559026856810e+01 1.6113740006678768e+01 -4975 2 0.0 4.2619101136430597e+00 3.4175825303458076e+01 1.2536279432595437e+01 -3258 1 0.0 6.9145295527693551e-02 3.1497935869468495e+01 1.1377571574011480e+01 -3565 2 0.0 3.8759051816438834e+00 3.2189794115384338e+01 1.7203505931251275e+01 -5554 2 0.0 2.0475064229910114e+00 3.3702767851252275e+01 1.8884361704166384e+01 -6036 1 0.0 1.4615725828187438e+00 3.4924478322045594e+01 1.7572794457063328e+01 -3836 1 0.0 4.8031223547768569e+00 3.4213885528037927e+01 2.1157079194373228e+01 -8392 2 0.0 -6.6520589262564767e-02 3.1911211050584704e+01 2.0333843449893081e+01 -5555 1 0.0 2.3729258689719162e+00 3.4531039418979006e+01 1.9235453742823001e+01 -3566 1 0.0 4.5771715677037506e+00 3.1553362077938388e+01 1.7332615056075568e+01 -3567 1 0.0 3.4699397890269381e+00 3.2520070407422089e+01 1.7997585169879201e+01 -5556 1 0.0 1.4106638784325383e+00 3.3289186559079631e+01 1.9467663032584355e+01 -1320 1 0.0 2.3393331468510214e+00 3.3263442680431787e+01 2.1881382112442537e+01 -420 1 0.0 4.8725445174708613e+00 3.4259429927020534e+01 2.5536376028629050e+01 -486 1 0.0 1.6133579710692991e-01 3.4371224154771710e+01 2.3407589605466562e+01 -3870 1 0.0 2.2194329156194117e+00 3.4910342909640526e+01 2.5791523314090345e+01 -2656 2 0.0 5.2666430143198921e+00 3.3060433490027577e+01 2.3660129416763017e+01 -4527 1 0.0 1.0276351584503174e+00 3.1595083089684085e+01 2.5006503118859872e+01 -4526 1 0.0 1.2137317823832816e+00 3.2986775515002783e+01 2.5570848792358571e+01 -484 2 0.0 4.4355595544722737e-01 3.4974659587181151e+01 2.2663137179495763e+01 -1318 2 0.0 2.5867045878738248e+00 3.2628334901837420e+01 2.2546877150275790e+01 -3868 2 0.0 1.3132740573871198e+00 3.4764242070843629e+01 2.6252954794471151e+01 -4525 2 0.0 1.7338060621343403e+00 3.2269843638953752e+01 2.5233198729941900e+01 -418 2 0.0 4.2231397307442480e+00 3.4903362988983893e+01 2.5871655310242119e+01 -1319 1 0.0 2.1260708444064051e+00 3.2791914615312415e+01 2.3455566506363219e+01 -2658 1 0.0 4.3517663419124997e+00 3.2786202725567513e+01 2.3421379209105051e+01 -1787 1 0.0 3.8305647410159303e+00 3.1549835711768672e+01 2.8437413085044092e+01 -5255 1 0.0 1.5064448527524619e+00 3.3121606162520990e+01 2.9597573118568405e+01 -5275 2 0.0 6.3429161126524736e-01 3.3205374122690799e+01 3.1326314418834507e+01 -5254 2 0.0 2.1787988887310874e+00 3.3011381339550049e+01 2.8890341894312957e+01 -5256 1 0.0 1.5955560773379402e+00 3.3154550409124056e+01 2.8095458673305089e+01 -5277 1 0.0 4.1609250282520605e-01 3.2419563292318699e+01 3.1886856050117029e+01 -5924 1 0.0 1.9178924923994507e+00 3.4584770782646636e+01 3.1540093488266610e+01 -2665 2 0.0 4.2465448628055142e+00 3.5072588296252263e+01 2.8637884998361422e+01 -2666 1 0.0 3.8900081843133041e+00 3.4273226730004538e+01 2.9002500955393629e+01 -7644 1 0.0 4.1393020230606892e+00 3.1508412626904949e+01 3.2602282791376510e+01 -2667 1 0.0 4.3295140226452267e+00 3.5058871292141511e+01 2.7704670259245407e+01 -8 1 0.0 4.6453508604271869e+00 3.4878548279275108e+01 3.1957826868725189e+01 -5276 1 0.0 -2.8629048655116790e-01 3.3626118820584949e+01 3.1159911145969499e+01 -5923 2 0.0 2.7347958033873154e+00 3.5101561129459519e+01 3.1479550330385969e+01 -1141 2 0.0 2.4554795482076646e+00 3.4051157629559356e+01 3.7751870830120339e+01 -4493 1 0.0 9.4257216269545641e-01 3.5011199914706232e+01 3.8166164446068365e+01 -1142 1 0.0 3.1988228602375184e+00 3.4499087745528342e+01 3.8200266360411604e+01 -1143 1 0.0 2.4706525717119519e+00 3.3078146758333148e+01 3.7646114552581551e+01 -6791 1 0.0 2.9965040050726848e+00 3.3901941660615478e+01 3.5710307821613924e+01 -6790 2 0.0 3.5714818640894728e+00 3.4013213974830748e+01 3.4894963993692102e+01 -7642 2 0.0 3.6080325354838481e+00 3.1443076500486502e+01 3.3387655142035356e+01 -6792 1 0.0 3.2445238858393202e+00 3.3409611954588982e+01 3.4223316845412441e+01 -2450 1 0.0 2.5996159887919990e-01 3.1565753858001486e+01 3.7381932964321010e+01 -5763 1 0.0 4.6528021166340787e+00 3.4530867961359121e+01 4.2842459025658172e+01 -4664 1 0.0 9.9060887919574625e-02 3.3341279777962619e+01 4.0696651021051395e+01 -8100 1 0.0 5.3671271292449341e-01 3.1474574635856321e+01 4.1846752358405553e+01 -7163 1 0.0 1.4753650163962317e+00 3.1576365386655098e+01 4.3838851679926520e+01 -8099 1 0.0 2.0251599907365190e+00 3.1901649125555330e+01 4.1793696981450296e+01 -5761 2 0.0 5.0997991449698166e+00 3.4624817454822882e+01 4.2034287195299470e+01 -8098 2 0.0 1.1229764621570950e+00 3.2206803403440759e+01 4.2050883755106312e+01 -3048 1 0.0 4.4192608292224138e+00 3.1437414556779849e+01 4.1809270018974615e+01 -175 2 0.0 3.0542471179177273e+00 3.5007944638727949e+01 4.4102863405056752e+01 -831 1 0.0 3.7389424849775352e+00 3.6374776967421163e+01 1.4404732430273222e+00 -2092 2 0.0 7.1725150069218380e-01 3.7449433200370365e+01 3.9493671751353441e+00 -829 2 0.0 4.6105543918368310e+00 3.6642806985802565e+01 1.8009646464638140e+00 -8120 1 0.0 6.8554303109484471e-01 3.8005294167999871e+01 1.0075628521234152e+00 -2094 1 0.0 1.5146994561592950e+00 3.7272075626554241e+01 4.5270490823045790e+00 -8121 1 0.0 1.5298858096576111e+00 3.7573901880478068e+01 2.1671930558467696e+00 -8119 2 0.0 1.6406416222885822e+00 3.7993442203138940e+01 1.3023507543372881e+00 -2093 1 0.0 3.6512389559786329e-01 3.8327466875077519e+01 3.9788431090781744e+00 -7841 1 0.0 4.4700001858847367e+00 3.7004181918609476e+01 4.8704581194334544e+00 -2901 1 0.0 4.1036844887994048e+00 3.8281509977964681e+01 7.9860282677767291e-02 -7842 1 0.0 5.0654831459530314e+00 3.7139960291404478e+01 3.5269365679764832e+00 -5319 1 0.0 4.6196797607935967e+00 3.8986469594894842e+01 4.5319797965387272e+00 -830 1 0.0 5.3105128073239083e+00 3.6160434439935209e+01 1.2796995880034210e+00 -3393 1 0.0 3.9005155054703367e-02 3.5829404384988095e+01 3.6358431701668241e+00 -7840 2 0.0 5.3346317714166052e+00 3.7266543523288831e+01 4.4164057300542465e+00 -4297 2 0.0 3.0412221277548896e+00 3.8588941683010255e+01 7.5511133539406750e+00 -7770 1 0.0 2.6084241854809349e+00 3.7279762180902729e+01 6.3492179733987744e+00 -7769 1 0.0 2.4562627346439116e+00 3.5746648648357308e+01 5.7889021889884766e+00 -5303 1 0.0 8.3999247934720866e-01 3.6118988941454653e+01 1.0367691704548561e+01 -2033 1 0.0 4.7366345557587524e+00 3.7112354112839611e+01 9.5935838987638107e+00 -2034 1 0.0 3.7992004359143356e+00 3.6434496761550086e+01 8.5544474091599056e+00 -4298 1 0.0 3.2284735247226619e+00 3.8917564502560381e+01 8.4775275969057091e+00 -4070 1 0.0 1.4752634814199981e+00 3.8581353628271046e+01 1.0632589852952078e+01 -4299 1 0.0 3.7230879451739023e+00 3.9080162672095206e+01 7.0441161213731167e+00 -2032 2 0.0 4.2797852995360257e+00 3.6252940706943512e+01 9.4134685951611381e+00 -5845 2 0.0 1.7593322610931261e-01 3.5663916683253596e+01 8.8380863281351054e+00 -7768 2 0.0 2.5521231815661607e+00 3.6651011720572249e+01 5.5423103058751391e+00 -5846 1 0.0 -2.3037013953595625e-01 3.6199710057027460e+01 8.1034951486163678e+00 -5853 1 0.0 3.7675465567942794e+00 3.7657544546623271e+01 1.3842609454874502e+01 -1902 1 0.0 2.8972405907118526e-02 3.5212074963188591e+01 1.3014012822057113e+01 -5302 2 0.0 8.8209197920501814e-01 3.6521652520029257e+01 1.1328156750823048e+01 -5304 1 0.0 1.7973254917612711e+00 3.6413640359660349e+01 1.1574729451962044e+01 -5851 2 0.0 3.6643503092677432e+00 3.7345452938906689e+01 1.2918390201225701e+01 -5852 1 0.0 4.3376081226221510e+00 3.7801855970122965e+01 1.2405043403811247e+01 -3130 2 0.0 3.0133289570554207e+00 3.7333588517216512e+01 1.5845830909101625e+01 -3131 1 0.0 2.5786339751835947e+00 3.6491553303825000e+01 1.6013727493018386e+01 -8184 1 0.0 1.7634003439293746e+00 3.8463814552818761e+01 1.6268747836913807e+01 -5336 1 0.0 3.2605952535838747e+00 3.6330226952047916e+01 2.1546035758266338e+01 -6061 2 0.0 4.0922447338748809e+00 3.7961240003641549e+01 2.1817706869808596e+01 -6034 2 0.0 1.2807227729509330e+00 3.5412849127130841e+01 1.6776690200099058e+01 -4025 1 0.0 1.1158006415505446e+00 3.8800593813733066e+01 2.1775435278791385e+01 -4024 2 0.0 1.6314677715454227e+00 3.9063310838852480e+01 2.0985611604502033e+01 -6063 1 0.0 4.9973294814080766e+00 3.7838168201488287e+01 2.1293803656592537e+01 -4026 1 0.0 1.1765597642515326e+00 3.8633884827512453e+01 2.0199037644908742e+01 -6062 1 0.0 3.4206790488604373e+00 3.8413420745868827e+01 2.1267589532865181e+01 -5335 2 0.0 2.8993972398424104e+00 3.5456077562608272e+01 2.1250012864387756e+01 -3157 2 0.0 -1.5932933008331396e-01 3.8227016902460022e+01 1.8852542646409034e+01 -3159 1 0.0 4.1336874584997174e-01 3.8484755962097246e+01 1.8093021136024451e+01 -5337 1 0.0 2.3022567195209773e+00 3.5339748133129994e+01 2.2001427640033544e+01 -5941 2 0.0 5.3430852585303983e+00 3.7541766704259842e+01 1.7489107560342699e+01 -3132 1 0.0 3.7551890624658517e+00 3.7411938923758171e+01 1.6480018066059376e+01 -7875 1 0.0 4.0025505210344097e+00 3.7404902773516753e+01 2.3680448104439144e+01 -7874 1 0.0 4.8882103186594783e+00 3.7990808620410256e+01 2.4635065046103801e+01 -7873 2 0.0 4.1219050191682296e+00 3.7424934886331599e+01 2.4615343983244955e+01 -1635 1 0.0 2.9282036734901506e+00 3.8769912150118856e+01 2.5429316523279759e+01 -419 1 0.0 4.3186343686279374e+00 3.5774928499646023e+01 2.5475426408220105e+01 -3869 1 0.0 7.3412049507040589e-01 3.5287525457627922e+01 2.5709590181016861e+01 -3205 2 0.0 -3.2289455706712933e-01 3.8321745459226946e+01 2.3444659919653375e+01 -4893 1 0.0 1.5672012385377598e-01 3.6200763685332802e+01 3.2076908747076772e+01 -5656 2 0.0 2.0181533010940278e-02 3.6725161613261399e+01 2.8546515313863210e+01 -5657 1 0.0 -2.1187642872288470e-02 3.7004329793387733e+01 2.7647035031783773e+01 -5925 1 0.0 2.6214004253185954e+00 3.5983067412598054e+01 3.1102984408909428e+01 -3997 2 0.0 2.5836213626457907e+00 3.7437241585927211e+01 2.9460230946501472e+01 -3999 1 0.0 1.8773152554303358e+00 3.7170806640561288e+01 2.8886632481583160e+01 -3998 1 0.0 3.4258824547475637e+00 3.6877768833026387e+01 2.9243579520767295e+01 -1657 2 0.0 2.0028875132717912e+00 3.6575048495275738e+01 3.4952651800903894e+01 -1659 1 0.0 2.2599643992361131e+00 3.6666403608200973e+01 3.5875433554108369e+01 -1658 1 0.0 2.3149915147924109e+00 3.5776411183469968e+01 3.4533154291617066e+01 -4076 1 0.0 4.1440886670450610e+00 3.8937635930831036e+01 3.6400366973275183e+01 -1841 1 0.0 1.0494977237951639e+00 3.8596493494939999e+01 3.3881398761521709e+01 -5411 1 0.0 3.0806304344447522e-01 3.6198433532893766e+01 3.5321562416975979e+01 -4492 2 0.0 2.3160164384182580e-01 3.5688942158615362e+01 3.8435400608134785e+01 -4075 2 0.0 5.0115004795098743e+00 3.8515350788937276e+01 3.6186914545443216e+01 -1840 2 0.0 1.6291633303376440e-01 3.8941483370064425e+01 3.3725367503927245e+01 -5502 1 0.0 5.1818218857748350e+00 3.7363246283625223e+01 3.4316238819212515e+01 -196 2 0.0 2.6585863162660290e+00 3.8813283054182904e+01 3.7532465421712502e+01 -5412 1 0.0 -2.6598836557417938e-01 3.5717210932722303e+01 3.6537695889435483e+01 -1974 1 0.0 3.1956944373331087e-01 3.5672886010039747e+01 4.2331804298156797e+01 -176 1 0.0 3.6041073510499393e+00 3.5809874019014629e+01 4.4133315559573361e+01 -1972 2 0.0 9.7896324290776171e-01 3.6142170133956085e+01 4.2753722953820471e+01 -1522 2 0.0 1.8639727435205562e+00 3.7675460436883171e+01 4.0179972360111009e+01 -1973 1 0.0 6.3606862730351399e-01 3.6771655844718204e+01 4.3469565536159834e+01 -2899 2 0.0 4.2458966848665414e+00 3.8220311300720283e+01 4.3720309538331250e+01 -8367 1 0.0 4.7028061810316260e+00 3.6144660543856276e+01 3.9062634578225001e+01 -2900 1 0.0 3.8197968056465479e+00 3.8994524096610206e+01 4.3312611736616589e+01 -1524 1 0.0 2.7103746257144135e+00 3.7500196224966153e+01 3.9766473629133344e+01 -1523 1 0.0 1.8269445677430527e+00 3.7076686939589173e+01 4.0986469260247958e+01 -4494 1 0.0 7.3854194339416934e-01 3.6300435362934671e+01 3.8999369280544286e+01 -8365 2 0.0 3.9221522015603894e+00 3.5723181104940380e+01 3.9457533188664513e+01 -177 1 0.0 2.2702072258539685e+00 3.5321840708556572e+01 4.3551938892639399e+01 -8366 1 0.0 4.2154448878204445e+00 3.5421653182150351e+01 4.0374347054480737e+01 -6907 2 0.0 2.8551979537262884e-01 4.2191046172143686e+01 9.0756503229406782e-01 -5318 1 0.0 5.1328900549229912e+00 4.0242648161034069e+01 5.1652562099501127e+00 -5317 2 0.0 4.3151057094762963e+00 3.9732591280010851e+01 5.1287054621716157e+00 -6760 2 0.0 2.4341837434573912e+00 4.0747752844647053e+01 2.0805691976527476e+00 -6908 1 0.0 1.0463047929262417e+00 4.1738441487291205e+01 1.3396570837246662e+00 -6761 1 0.0 2.3369686109724239e+00 4.0802732472340701e+01 3.0407099457955873e+00 -6278 1 0.0 3.7738781423259626e-01 4.0724721757358878e+01 5.1497380884973998e+00 -6762 1 0.0 2.2780511343414771e+00 3.9793420770527291e+01 1.8131804228198649e+00 -4016 1 0.0 4.5396010538701059e+00 4.2963875976660212e+01 2.0156725121663759e+00 -7650 1 0.0 1.7634484728799125e+00 4.2568770084446541e+01 4.7168610633594561e+00 -821 1 0.0 3.9432559090710519e+00 4.2613560029616494e+01 -3.2478399094134136e-02 -2513 1 0.0 7.8931397867846698e-02 4.2305157162837112e+01 9.0911759263604530e+00 -4309 2 0.0 2.0499060930562907e+00 4.1414723772456107e+01 6.0900570252284414e+00 -6016 2 0.0 2.9882992373733899e+00 4.2677069229827282e+01 8.8679548881638119e+00 -4069 2 0.0 1.7569608054012100e+00 3.9223009891396501e+01 9.9654430145886366e+00 -4354 2 0.0 1.3383516521253180e-01 4.0745462382420179e+01 8.1506853518485762e+00 -4311 1 0.0 1.4081704434025077e+00 4.0970322870819309e+01 6.6701945385532522e+00 -4310 1 0.0 2.7035106976965979e+00 4.0707403753229293e+01 5.8161119357556235e+00 -4355 1 0.0 6.2319215620198742e-01 4.0099851141990548e+01 8.7004123121296928e+00 -6017 1 0.0 2.8322361608574331e+00 4.2361500069126990e+01 7.9669444250937538e+00 -4071 1 0.0 2.1541519531202580e+00 3.9922582208178582e+01 1.0482677259614270e+01 -4615 2 0.0 1.3025577675298767e+00 4.2920693326546022e+01 1.3615660211184098e+01 -8183 1 0.0 6.0263882976547800e-01 3.9457934485390929e+01 1.5720723668481352e+01 -6975 1 0.0 3.8276474851333244e+00 4.2104665766014513e+01 1.2370550808945600e+01 -4616 1 0.0 1.9493029230015391e+00 4.2210208422785357e+01 1.3460329589949783e+01 -4617 1 0.0 9.3687215471457241e-01 4.2786492156597433e+01 1.4568851333558582e+01 -6973 2 0.0 3.4129294959434335e+00 4.1476496161592024e+01 1.1809156243644919e+01 -6974 1 0.0 3.2963928573718801e+00 4.2015120727282714e+01 1.0986379568115446e+01 -417 1 0.0 5.2535678011090159e+00 4.0275559281257792e+01 1.5741294599163595e+01 -6134 1 0.0 2.9407687690808162e+00 4.1281338930640821e+01 1.8482546368961298e+01 -8182 2 0.0 1.0298177335740677e+00 3.9141169564246646e+01 1.6532627879832269e+01 -7656 1 0.0 2.6365887764084728e-01 4.2559756963868111e+01 1.8396440505754484e+01 -6135 1 0.0 2.2863163676953309e+00 4.0505032762009861e+01 1.7282497231252371e+01 -7941 1 0.0 3.0881240985561478e+00 4.0496781445945743e+01 2.0569856278112063e+01 -6133 2 0.0 2.9662948478682578e+00 4.1122962740560212e+01 1.7512329082580148e+01 -7939 2 0.0 3.3949797395268728e+00 4.1344787654510661e+01 2.0182023351098948e+01 -7940 1 0.0 4.3676942991946293e+00 4.1370344805404741e+01 2.0285411691067644e+01 -416 1 0.0 4.2778485898195449e+00 4.0304501295278399e+01 1.6935621670071015e+01 -5882 1 0.0 3.3670741547951568e+00 4.2723408767725459e+01 1.6501180368781853e+01 -7654 2 0.0 3.7453731951297153e-01 4.2195506332833013e+01 1.9309919853539277e+01 -7641 1 0.0 1.3344146276106945e+00 4.2215019669313108e+01 2.1494622450338014e+01 -415 2 0.0 5.2069604845155730e+00 4.0036313650428049e+01 1.6658148126589957e+01 -3207 1 0.0 -1.4793493880365796e-01 3.9269243820356941e+01 2.3628945171819705e+01 -7639 2 0.0 1.1240813698401761e+00 4.2697042297408387e+01 2.2321503375632137e+01 -1727 1 0.0 1.3545508173818257e+00 4.0368034340454663e+01 2.5179501512079234e+01 -1726 2 0.0 6.4698367762602771e-01 4.0922358439123435e+01 2.4734952856736378e+01 -1633 2 0.0 2.3852358573733690e+00 3.9403619408490620e+01 2.5969797295019639e+01 -1728 1 0.0 1.0484907331815321e+00 4.1647824623641128e+01 2.4137906309373545e+01 -1634 1 0.0 3.0106391117089406e+00 3.9814702866794363e+01 2.6599640852526367e+01 -8258 1 0.0 1.8360876997647622e+00 4.2747806953441312e+01 2.6794550871471721e+01 -8257 2 0.0 2.4335373856864457e+00 4.2438282347280015e+01 2.7480168685342910e+01 -7640 1 0.0 1.4243579178962418e-01 4.2851466966069907e+01 2.2228278470779031e+01 -7233 1 0.0 1.1099344870493104e+00 4.0961980023136867e+01 3.2764187164387280e+01 -7231 2 0.0 1.8938062461942358e+00 4.1431584589809724e+01 3.3058552404011692e+01 -4497 1 0.0 8.9105385834027295e-01 4.0599571166619562e+01 3.0221349829102330e+01 -2230 2 0.0 2.3938567113664933e+00 4.0335868984835457e+01 2.9328631672106138e+01 -2231 1 0.0 2.4133908500510501e+00 3.9315358436500155e+01 2.9268111867080947e+01 -7232 1 0.0 2.5253169503621251e+00 4.1328009008587301e+01 3.2331096398757609e+01 -2232 1 0.0 3.1678844231024725e+00 4.0630826924759212e+01 2.9784804854820099e+01 -4495 2 0.0 -9.6514167337086149e-02 4.0824184235638690e+01 3.0274222020788908e+01 -8334 1 0.0 5.2161474643908781e+00 4.2515156646060447e+01 3.0998888525428917e+01 -8332 2 0.0 4.9878958056516467e+00 4.1572266579719361e+01 3.0733416402128636e+01 -8259 1 0.0 2.0356826746340069e+00 4.1739154767830406e+01 2.7964176434995370e+01 -4496 1 0.0 -2.7225369755350554e-01 4.0973613215905807e+01 2.9294683820840408e+01 -6400 2 0.0 7.8335034973193984e-01 4.2382253361035545e+01 3.6887217598533454e+01 -6401 1 0.0 5.9493221266057794e-01 4.1448669582185822e+01 3.6688658960573036e+01 -197 1 0.0 2.7596979876842531e+00 3.9292563588763578e+01 3.8417743008597952e+01 -8384 1 0.0 1.9045744907225248e-01 4.2799220144225629e+01 3.8731695346031017e+01 -6402 1 0.0 1.6335891576441144e+00 4.2573900521549781e+01 3.6496769132955066e+01 -198 1 0.0 1.7427479739202134e+00 3.9192132626712464e+01 3.7347948256951383e+01 -6586 2 0.0 2.8740043499716377e+00 4.0332560828548651e+01 4.2645930699973661e+01 -6587 1 0.0 3.3611250136982536e+00 4.1118959391121855e+01 4.3065201696136526e+01 -6588 1 0.0 1.9933247484690289e+00 4.0081871908073140e+01 4.2988400296225606e+01 -1435 2 0.0 -1.8301203170338665e-01 3.9785065662451281e+01 4.0600850808040065e+01 -4424 1 0.0 2.9616713898643203e+00 4.0376505826294981e+01 4.0807351980828017e+01 -4425 1 0.0 3.7643819395522362e+00 4.1564858137186889e+01 4.0062558433570800e+01 -4423 2 0.0 3.2912345504475065e+00 4.0672834762321557e+01 3.9956619658393834e+01 -820 2 0.0 4.1535874292719042e+00 4.2377807500153587e+01 4.3743487486963886e+01 -7109 1 0.0 5.2382393074889722e+00 3.9937068053243912e+01 3.9942833838594552e+01 -2107 2 0.0 1.4117333596590836e-01 4.0082605248726132e+01 4.3422968672251343e+01 -1436 1 0.0 6.3205248175999951e-01 3.9341510278716932e+01 4.0253913999578216e+01 -2108 1 0.0 -9.8090081622271841e-02 4.0836481127425394e+01 4.4010864371959585e+01 -2109 1 0.0 -2.0945905572577783e-01 4.0357869287809848e+01 4.2507758371542437e+01 -1910 1 0.0 4.6151585711737155e+00 4.5313422352990102e+01 9.5881511802185959e-01 -8013 1 0.0 4.6181511532794295e-01 4.4018049717413348e+01 6.1908418024904788e-01 -4015 2 0.0 4.0265310608281428e+00 4.3694003926887916e+01 1.6643634964362946e+00 -8011 2 0.0 3.1035924435192652e-01 4.4949003726503499e+01 3.5967289543935044e-01 -4388 1 0.0 3.7558220390407531e+00 4.6527511603309982e+01 4.6506113183145654e+00 -7587 1 0.0 6.7679144075684494e-01 4.6065438163659223e+01 4.7949466937083569e+00 -1909 2 0.0 4.4010540700962046e+00 4.6065587849825761e+01 4.1738124006798272e-01 -7649 1 0.0 1.2424404334006454e+00 4.3947189801252456e+01 4.4401188229091995e+00 -1911 1 0.0 5.2563659925847972e+00 4.6288536350691885e+01 1.4295081242353180e-02 -7648 2 0.0 1.7151593033478605e+00 4.3174194620737659e+01 3.9812982743979832e+00 -4017 1 0.0 3.1435651020992905e+00 4.3601085398890461e+01 2.0393048479172839e+00 -4387 2 0.0 4.7224847041444189e+00 4.6468351670724864e+01 4.8064780496866684e+00 -71 1 0.0 4.8463251459936680e+00 4.4549791290696248e+01 5.1049406879081038e+00 -72 1 0.0 3.7549737588653018e+00 4.3549533502729950e+01 4.8846237347450376e+00 -4700 1 0.0 3.0985110658301154e+00 4.5869487703377224e+01 7.7940456185692728e+00 -4699 2 0.0 3.8360893690653173e+00 4.5620905442204219e+01 8.3586937175421241e+00 -2512 2 0.0 2.6695669746257300e-01 4.3134753790358957e+01 9.6136098414454612e+00 -6537 1 0.0 8.1117945741462161e-01 4.6844897104698617e+01 6.6113212588965178e+00 -70 2 0.0 4.5141989971757024e+00 4.3721505164120408e+01 5.5014598167435240e+00 -6536 1 0.0 4.7136963499245210e-01 4.6820341016815973e+01 8.1822266216939159e+00 -3965 1 0.0 3.8719554288151201e+00 4.5431817025754874e+01 1.0274873017584499e+01 -4701 1 0.0 4.6148156237245059e+00 4.5437747190028936e+01 7.7197781161892465e+00 -6018 1 0.0 3.4498194683035983e+00 4.3594666906899633e+01 8.7163657317331964e+00 -2514 1 0.0 1.2934901413607731e+00 4.3183396887520928e+01 9.5854238928840214e+00 -7585 2 0.0 6.0935241572181886e-01 4.5242395166351891e+01 5.3858197861611181e+00 -7959 1 0.0 1.4015672970611288e+00 4.4790057115391306e+01 1.2985456474332439e+01 -5175 1 0.0 1.9007543393727677e+00 4.5952114580599861e+01 1.4699269949481236e+01 -5883 1 0.0 2.8235018995398291e+00 4.3970669501447311e+01 1.5819019572599466e+01 -5173 2 0.0 1.6935901944197407e+00 4.5626638313233144e+01 1.5570139952276854e+01 -7958 1 0.0 2.6317501641281180e+00 4.5505506407325846e+01 1.2413102388528804e+01 -3964 2 0.0 4.1167536222680825e+00 4.5400108674902278e+01 1.1198594395575885e+01 -3966 1 0.0 4.4979478478754302e+00 4.4541492820291069e+01 1.1450707737853232e+01 -7957 2 0.0 1.7594349856264637e+00 4.5672596189570122e+01 1.2783731904766013e+01 -5881 2 0.0 3.6477954426007457e+00 4.3515382193112025e+01 1.5995681022935088e+01 -5818 2 0.0 5.0357985422174849e+00 4.3319985704755254e+01 1.3456146529721572e+01 -1869 1 0.0 5.3086188317744876e+00 4.6707739193031117e+01 1.1682326863345693e+01 -5820 1 0.0 4.5685241900945623e+00 4.3574621748648752e+01 1.4283722388069256e+01 -118 2 0.0 -6.1907863759384618e-02 4.3155341204104964e+01 1.5998542894666478e+01 -119 1 0.0 9.2277461731046895e-02 4.4102786486606490e+01 1.6222276087872253e+01 -5174 1 0.0 2.1327156442138206e+00 4.6181052312981947e+01 1.6230702144402262e+01 -1100 1 0.0 -2.9819841113763806e-01 4.6350364586476537e+01 1.5576616177986530e+01 -3900 1 0.0 3.2745182205734080e-01 4.6473086485682217e+01 1.2198084309489758e+01 -863 1 0.0 2.2683416220946668e+00 4.5113436859948351e+01 2.1496020343577641e+01 -7466 1 0.0 2.5034027938380934e+00 4.5125439014908963e+01 1.8714113982204548e+01 -4758 1 0.0 4.3637728761135524e+00 4.4070691892738928e+01 1.9754250350334466e+01 -7465 2 0.0 2.6256917789227932e+00 4.4591112936252223e+01 1.9497665682857932e+01 -7467 1 0.0 2.2675989936913963e+00 4.3712169496101239e+01 1.9304342164238133e+01 -473 1 0.0 5.2490221506995907e+00 4.4195611226987673e+01 1.6782810655191078e+01 -5170 2 0.0 2.5677788179810452e+00 4.6852384022112126e+01 1.7794400606799204e+01 -3408 1 0.0 4.8277798909270642e+00 4.6672578316860253e+01 2.0481570729526247e+01 -862 2 0.0 2.8189492065807946e+00 4.4895169181040416e+01 2.2262994710961706e+01 -3290 1 0.0 2.5691804042970592e+00 4.6167227214868952e+01 2.3495632358981229e+01 -864 1 0.0 2.6173019875147761e+00 4.3909971487462542e+01 2.2356802701062062e+01 -3289 2 0.0 2.6999044819144258e+00 4.6515143335015637e+01 2.4457758196445063e+01 -8274 1 0.0 3.0544483434449421e-01 4.5419521626211463e+01 2.6538253885126498e+01 -3291 1 0.0 2.1374356746279126e+00 4.6012723948222344e+01 2.5033405415355862e+01 -8272 2 0.0 6.8380307513371652e-01 4.5175384105466513e+01 2.5718577462311579e+01 -8273 1 0.0 -1.9973929623838371e-02 4.4800875874288494e+01 2.5207208883005585e+01 -4721 1 0.0 4.6879159041925291e+00 4.5305677157896000e+01 2.2283745523070895e+01 -1092 1 0.0 -1.1035095529479463e-01 4.4422518954269606e+01 3.1029208935619032e+01 -3916 2 0.0 8.0565871933996736e-01 4.6086774072846325e+01 3.1729088474452627e+01 -2712 1 0.0 4.9569116718291335e+00 4.5124953113798661e+01 3.0991410636356768e+01 -3917 1 0.0 1.6057007839081205e+00 4.6094453689148558e+01 3.1185788521097873e+01 -3918 1 0.0 2.1427632348646108e-01 4.6646113022237842e+01 3.1172411871822394e+01 -469 2 0.0 1.2852396197246452e+00 4.6242945351239257e+01 2.8248330472247289e+01 -470 1 0.0 2.1756795903993589e+00 4.6475570553434004e+01 2.8531079388602603e+01 -2242 2 0.0 3.7934906481881177e+00 4.6590159664824320e+01 2.9312449881574270e+01 -2244 1 0.0 4.1262369487602912e+00 4.5712883009128447e+01 2.8933441013591896e+01 -550 2 0.0 4.6542101384644132e+00 4.4176709936630282e+01 2.7869815547902711e+01 -552 1 0.0 4.9890714171628154e+00 4.3915561125170875e+01 2.8733965275001697e+01 -551 1 0.0 3.9255420965375443e+00 4.3551208508223660e+01 2.7852218911262813e+01 -1831 2 0.0 4.7465692086306541e+00 4.7010735968924116e+01 3.2165848283661546e+01 -6613 2 0.0 2.3931685649680245e+00 4.4257876669404482e+01 3.3714383673307722e+01 -7379 1 0.0 2.6834950348677573e+00 4.4408923253064209e+01 3.5358013434760707e+01 -1697 1 0.0 4.8560775549001320e+00 4.3883114893683292e+01 3.4581031119612177e+01 -6614 1 0.0 2.1049945092611004e+00 4.3307721517731473e+01 3.3630252785244721e+01 -8342 1 0.0 4.4540591136191896e+00 4.4942096868841034e+01 3.7599782817056337e+01 -8343 1 0.0 4.9508293009102911e+00 4.5870211458498716e+01 3.8720754767611851e+01 -7380 1 0.0 2.1158802102159284e+00 4.5367676109500422e+01 3.6431864973902648e+01 -7378 2 0.0 2.7761283518930342e+00 4.4674403135313916e+01 3.6303195889119863e+01 -8341 2 0.0 5.0791643548608292e+00 4.4915036348863048e+01 3.8417400971724703e+01 -6615 1 0.0 1.6076980259902438e+00 4.4640031646005824e+01 3.3230782704885385e+01 -1000 2 0.0 2.9693039469427869e+00 4.5076189755041383e+01 4.2341093891854086e+01 -6809 1 0.0 3.7174742082784276e+00 4.3743079553173970e+01 4.0893816099880212e+01 -6810 1 0.0 4.8819135227272028e+00 4.3843531360799176e+01 3.9906143788474481e+01 -1001 1 0.0 3.2586449917314262e+00 4.5834275369965283e+01 4.1882170827910187e+01 -680 1 0.0 8.5278369427310685e-01 4.5105323313491951e+01 4.1806479284385503e+01 -1002 1 0.0 3.1427178791862818e+00 4.5227741805045405e+01 4.3337746659041457e+01 -822 1 0.0 4.3382536686774040e+00 4.3172595202746777e+01 4.3187102127971770e+01 -681 1 0.0 -1.9345047543156912e-02 4.5670055545253312e+01 4.0661680871632726e+01 -679 2 0.0 -8.0618561038269254e-02 4.5017732596644414e+01 4.1412130617518898e+01 -6808 2 0.0 4.4759107294928624e+00 4.3239170848078153e+01 4.0589953488483843e+01 -8012 1 0.0 5.9860958774324979e-01 4.5096296001060423e+01 4.4071972065835027e+01 -5370 1 0.0 9.7602658716710149e+00 4.5316059351955618e-01 1.7875524038139112e-01 -6720 1 0.0 5.5980597662969744e+00 3.1566723941662982e+00 2.8718404159132904e-01 -639 1 0.0 8.5080585033432445e+00 2.5497704800255923e+00 4.0043632111605492e+00 -8345 1 0.0 9.1411621105954417e+00 3.2627491768798560e+00 1.2609287364580433e+00 -206 1 0.0 1.0424253464498019e+01 -3.8084163450958775e-02 2.2922388675811791e+00 -6719 1 0.0 5.6109040684310409e+00 2.0591326116378004e+00 1.3091891271271447e+00 -637 2 0.0 8.3716994000038660e+00 1.7763968592721966e+00 4.5386970551229853e+00 -3737 1 0.0 6.6425188366861470e+00 1.1106265184976094e+00 3.8930920990382294e+00 -207 1 0.0 9.5655835343628368e+00 2.6867773630594094e-01 3.5928648721282883e+00 -3736 2 0.0 5.8902041520183444e+00 1.0233471220769530e+00 3.2832487266011237e+00 -3944 1 0.0 7.8791760202528920e+00 2.0041164979403128e+00 4.2358874103913957e-01 -3943 2 0.0 8.6539573303257917e+00 2.1719975841761689e+00 -1.0260019197587569e-01 -6718 2 0.0 5.8792320425551861e+00 2.2531962235383309e+00 4.4352765742270450e-01 -3738 1 0.0 5.5438606869425460e+00 1.5258982933261572e-01 3.5474861807716542e+00 -5368 2 0.0 1.0263922318320315e+01 -2.7373638115435844e-01 4.2918939251778931e-01 -8344 2 0.0 9.3729010739302492e+00 3.5638098482099876e+00 2.1635578246513338e+00 -205 2 0.0 1.0340181925225414e+01 -2.9034169030240170e-01 3.2586222947959689e+00 -5129 1 0.0 6.5739552529274548e+00 4.1213185677011932e-01 9.7785656000778207e+00 -5128 2 0.0 6.9568881880209164e+00 8.5839470468375878e-01 8.9560628928971671e+00 -5130 1 0.0 7.7474746649422848e+00 2.8659729384579813e-01 8.6961437237993398e+00 -4396 2 0.0 1.0455059814923082e+01 6.1678436700695793e-01 7.3615574759210025e+00 -4398 1 0.0 9.7471938444680699e+00 -8.4686541197132315e-02 7.2970256024111890e+00 -6702 1 0.0 7.9495413353406104e+00 2.8723054094471223e+00 9.7706586694851172e+00 -8415 1 0.0 9.5273263086567379e+00 2.5826033595086741e+00 7.5960027580528813e+00 -8413 2 0.0 8.9685249021209579e+00 3.3148849776396547e+00 7.2889366470409795e+00 -2876 1 0.0 5.6778933466390775e+00 8.0964933185923060e-01 7.6414913514414966e+00 -6700 2 0.0 8.1822323405802102e+00 3.5697132805069063e+00 1.0340021763865531e+01 -638 1 0.0 8.5839422809095911e+00 2.1235520642499441e+00 5.4084323592850527e+00 -4397 1 0.0 1.0864732212943107e+01 6.9913959190481401e-01 6.4548375982918031e+00 -2877 1 0.0 5.5788516922314422e+00 1.9154266515533269e+00 6.6061579003378554e+00 -752 1 0.0 9.8677502188278901e+00 2.4304145667575980e+00 1.5777299317903363e+01 -3810 1 0.0 6.1646964596866916e+00 2.8641979137395794e+00 1.2535056095791262e+01 -6452 1 0.0 5.6935024817366555e+00 2.0848417968013004e+00 1.5999350550115757e+01 -1023 1 0.0 8.9745825890090494e+00 5.6987100429930815e-01 1.5094579732521625e+01 -3370 2 0.0 1.0516731272080047e+01 2.8460641339716366e+00 1.2509928620885555e+01 -3371 1 0.0 1.0442118711621054e+01 2.4157181721967929e+00 1.3379899926830468e+01 -751 2 0.0 1.0178322224078991e+01 1.7872138126994175e+00 1.5125842881672018e+01 -6701 1 0.0 8.9200148739685883e+00 3.2039947944239393e+00 1.0876950217967005e+01 -753 1 0.0 1.0905989206186645e+01 1.2539621633458138e+00 1.5522143240616161e+01 -1021 2 0.0 8.1996192157829313e+00 1.5118246693148762e-02 1.4920310273653937e+01 -1867 2 0.0 6.0788397467700381e+00 -7.4256147224902147e-02 1.1601092034874162e+01 -3809 1 0.0 5.5364317406878403e+00 1.5272207643249449e+00 1.2061013739322085e+01 -5098 2 0.0 1.0924574771098415e+01 2.8543828798757733e+00 1.8665942873731336e+01 -3590 1 0.0 9.3371923630290645e+00 6.9985185125631411e-01 2.0694288588824968e+01 -6181 2 0.0 6.4575003043278008e+00 2.7382303875366878e+00 1.9519281597992844e+01 -4838 1 0.0 7.4462379540772137e+00 -1.4610814482039944e-01 1.6725667090674349e+01 -3589 2 0.0 9.6488088749843222e+00 1.3737636576184766e+00 2.1349335407934863e+01 -4837 2 0.0 6.7511082210162909e+00 -2.0498666713640920e-01 1.7448283099735065e+01 -5099 1 0.0 1.0550250135153352e+01 1.9811274713555220e+00 1.8661181032568862e+01 -6183 1 0.0 7.3317548134301704e+00 2.3600238122334014e+00 1.9456765291569791e+01 -6182 1 0.0 6.3769027108164931e+00 3.1852511457483041e+00 2.0393994064516068e+01 -6453 1 0.0 5.4182437275309470e+00 7.5608554540072848e-01 1.6723811243524057e+01 -5100 1 0.0 1.0232126836251179e+01 3.4840447147655440e+00 1.8965018872969242e+01 -5986 2 0.0 9.3059886387055695e+00 1.2595034699848882e+00 2.4884120923211871e+01 -5987 1 0.0 9.1573563556013973e+00 2.1313680932548711e+00 2.4462670999617540e+01 -4500 1 0.0 1.0855205323109452e+01 3.1732625619882615e-01 2.4900506694778411e+01 -8531 1 0.0 9.3848090686276233e+00 1.0742334922349344e+00 2.6959080986680753e+01 -5988 1 0.0 8.5006668152401677e+00 7.6477407537881859e-01 2.4678171293966400e+01 -5518 2 0.0 9.0565238527342267e+00 3.5817518979848608e+00 2.3353510225458699e+01 -7434 1 0.0 5.9538816151611265e+00 2.4580187036749057e-01 2.4908607954207536e+01 -5519 1 0.0 9.6053730438970515e+00 3.3076117650815928e+00 2.2583868892143645e+01 -3591 1 0.0 9.7830547031513433e+00 8.0162523951718168e-01 2.2143745792480829e+01 -8532 1 0.0 1.0233062374624561e+01 2.3241359534656643e+00 2.7387133959826510e+01 -7725 1 0.0 7.5866223743854615e+00 2.7255896075824717e+00 3.2034867399601978e+01 -1012 2 0.0 1.0710038224875982e+01 2.6399700707577369e+00 3.2277693532969181e+01 -517 2 0.0 6.8224378638634029e+00 1.3470131949847222e+00 2.9136198826909357e+01 -7724 1 0.0 7.3134455949160220e+00 1.8538784577838441e+00 3.0690493869471585e+01 -8530 2 0.0 9.5695358821188030e+00 1.7125593217766153e+00 2.7723236790476427e+01 -1014 1 0.0 9.8540178520020394e+00 2.9087227402780158e+00 3.1956705058378457e+01 -518 1 0.0 6.0488183191437779e+00 1.8235644631845429e+00 2.8900238631096244e+01 -519 1 0.0 7.3481042523246289e+00 1.1936643393748707e+00 2.8367199481110323e+01 -6288 1 0.0 1.0336235303530216e+01 -2.0189877456945837e-02 2.8774654734619041e+01 -7723 2 0.0 7.3471806538166442e+00 1.8158876552992829e+00 3.1670778513644361e+01 -183 1 0.0 1.0470778947341241e+01 9.5866649191286335e-01 3.3141270726760098e+01 -1832 1 0.0 5.5933502162080071e+00 -2.2742812600199178e-01 3.2634388652459549e+01 -8286 1 0.0 1.0189728880713657e+01 1.6153846839194115e+00 3.5512957023447072e+01 -3974 1 0.0 6.5321323432734886e+00 2.1655128648888060e+00 3.4365797130449309e+01 -8284 2 0.0 1.0162356534813963e+01 1.8363848127189994e+00 3.6451075746606207e+01 -3973 2 0.0 5.6703948153887049e+00 2.2661902166090941e+00 3.4783722229936885e+01 -181 2 0.0 1.0424776344547176e+01 2.8853232456590350e-01 3.3836854886999745e+01 -6685 2 0.0 5.4115500274130346e+00 1.4979374119230235e+00 3.7571766461212007e+01 -2762 1 0.0 7.0680213502092846e+00 7.7829135535229321e-01 3.7872383643454015e+01 -2761 2 0.0 7.8051480640916644e+00 2.2783728785355606e-01 3.8220469615757708e+01 -6687 1 0.0 5.4314163965497810e+00 2.0102048533053511e+00 3.6713732401938586e+01 -8285 1 0.0 1.0854983212873549e+01 2.4836030424521436e+00 3.6666322148926795e+01 -8191 2 0.0 8.2204817047756364e+00 3.2897941662614296e+00 3.8675139338684758e+01 -2763 1 0.0 8.5789464612808697e+00 2.9592554974384466e-01 3.7610759218940103e+01 -8193 1 0.0 8.1664680232565630e+00 3.4919326053432660e+00 3.7700744958177069e+01 -8294 1 0.0 1.0675850487024805e+01 4.3355853046122483e-01 3.7522117452729432e+01 -8192 1 0.0 8.3234143082244501e+00 2.3172716013830290e+00 3.8641260034687775e+01 -3945 1 0.0 8.2457755253499752e+00 2.4582911650806314e+00 4.3700648537243552e+01 -1701 1 0.0 5.8631113695369876e+00 1.0914677460893016e+00 4.3462095477897265e+01 -1700 1 0.0 6.4312782718074004e+00 1.2023120266930293e-01 4.2340796339392369e+01 -4576 2 0.0 7.7839636260416221e+00 3.1593312462490064e+00 4.2054646146334932e+01 -4577 1 0.0 8.4445240167205000e+00 2.9938702621854927e+00 4.1353820992327613e+01 -1699 2 0.0 5.7918557882519943e+00 1.9323733446516123e-01 4.3049509550590500e+01 -3367 2 0.0 1.1016767105107636e+01 2.6069180696734384e+00 4.1704441601638635e+01 -8630 1 0.0 6.9921074674794221e+00 5.8523106608335551e+00 3.7912845134196171e+00 -8631 1 0.0 7.4835465693047265e+00 6.4471289182702254e+00 2.4777625123687712e+00 -8346 1 0.0 8.7591210043429193e+00 4.2872986813505181e+00 2.4621603785003696e+00 -1942 2 0.0 7.6265620573921096e+00 7.2961321747472923e+00 6.6236143712003137e-01 -819 1 0.0 9.6671145939065912e+00 6.4448221888777022e+00 3.4784483077671404e+00 -818 1 0.0 1.0805795131726072e+01 6.1621738501737005e+00 2.5901017859713451e+00 -8629 2 0.0 7.6577896901598050e+00 5.7789994385501871e+00 3.1532988099543444e+00 -817 2 0.0 1.0639492817610915e+01 6.6475214869782944e+00 3.4217974433786966e+00 -3426 1 0.0 1.0698194659001910e+01 3.9968717957542710e+00 2.7713353653266548e-02 -1944 1 0.0 6.6574843235713868e+00 7.4891492818345275e+00 6.0680885427754405e-01 -1212 1 0.0 7.4264397078242288e+00 6.5185518307588843e+00 9.5175944514413349e+00 -689 1 0.0 9.9271828104079969e+00 6.2756628732333004e+00 9.8177723340726395e+00 -7115 1 0.0 6.9602122654557270e+00 3.7221871477531012e+00 7.6981168408631788e+00 -6667 2 0.0 1.0882151077494473e+01 7.2699607461241742e+00 6.9945245480396725e+00 -6668 1 0.0 1.0285135516595204e+01 6.7689752267313130e+00 7.5887359782521289e+00 -690 1 0.0 9.1162581812371482e+00 5.2534706835898204e+00 9.0281124704879527e+00 -1210 2 0.0 6.5352942980357653e+00 6.9044491128340724e+00 9.6391780348034573e+00 -688 2 0.0 9.1831202539164813e+00 6.2695379098744892e+00 9.0649630472798286e+00 -1211 1 0.0 5.8759221052579838e+00 6.2366200035181487e+00 1.0046425931983615e+01 -7116 1 0.0 5.8425840722939926e+00 4.1324964214551576e+00 8.5917425333225630e+00 -7114 2 0.0 5.9873419647072215e+00 3.9145203759544911e+00 7.6023082778280466e+00 -8414 1 0.0 9.7078360990056627e+00 3.8971083575425807e+00 6.9479795543893204e+00 -4038 1 0.0 5.4727257229782964e+00 5.4612287123650578e+00 6.6085581206073600e+00 -4037 1 0.0 5.7795395085118475e+00 6.7307321899427972e+00 7.4900125834354458e+00 -4847 1 0.0 8.9932514243398494e+00 5.3168782185716896e+00 1.6299642070435581e+01 -2114 1 0.0 5.6578774394151452e+00 4.2347082158326588e+00 1.0871577590174072e+01 -5695 2 0.0 5.6940589789567708e+00 6.9861343770055750e+00 1.2836743289062209e+01 -4848 1 0.0 1.0312470690870867e+01 5.1636231003715762e+00 1.5643933328579790e+01 -5060 1 0.0 5.9327439485353999e+00 4.0372394085516499e+00 1.4791072871487613e+01 -4846 2 0.0 9.3866190254299973e+00 5.1073525001127447e+00 1.5363612070514595e+01 -5324 1 0.0 8.6726321855836126e+00 6.7585027673888733e+00 1.4129104577104467e+01 -5061 1 0.0 7.5217046373385115e+00 4.2321035176027229e+00 1.4846857747148016e+01 -5696 1 0.0 6.5511256072022688e+00 7.4329601088694357e+00 1.2936524042787200e+01 -5059 2 0.0 6.8047954774582768e+00 3.6087798670009481e+00 1.4639934896933319e+01 -788 1 0.0 1.0385668861441534e+01 5.3792425129827883e+00 2.0765540056096949e+01 -2787 1 0.0 6.6165148579774229e+00 5.8107595485865566e+00 1.7353094991283214e+01 -787 2 0.0 9.7961510247128754e+00 4.8707860687605571e+00 2.0150573540656975e+01 -3155 1 0.0 6.6107116778358197e+00 7.1468788423932130e+00 1.9002921124869673e+01 -2785 2 0.0 7.5259876503476457e+00 6.0347557152787825e+00 1.7665529274301349e+01 -2447 1 0.0 6.4684617098614021e+00 7.4005235106516336e+00 2.1388425022249159e+01 -789 1 0.0 9.3570147170371900e+00 5.6308555089403107e+00 1.9685915621530757e+01 -2786 1 0.0 7.5672250440523223e+00 6.9248732848246481e+00 1.7231371829185715e+01 -4364 1 0.0 9.8579082530248563e+00 7.0373485385610719e+00 2.4567228258645461e+01 -4363 2 0.0 1.0000392568415045e+01 6.0922275171801603e+00 2.4667307898768641e+01 -4365 1 0.0 9.8858957838885413e+00 5.9280463287513081e+00 2.5635126924163067e+01 -6541 2 0.0 6.2531176214351252e+00 5.0086117587936680e+00 2.7222590804084124e+01 -8283 1 0.0 7.2066456619863262e+00 3.9629705689322154e+00 2.2544966026372666e+01 -8281 2 0.0 6.3092601375706003e+00 4.0629988582401797e+00 2.2159805978783531e+01 -2446 2 0.0 6.1424706206761090e+00 7.1485411187153955e+00 2.2320499651180512e+01 -3111 1 0.0 6.0886498238478461e+00 6.8758757661494059e+00 2.4467497883589189e+01 -6543 1 0.0 5.7383737389626308e+00 5.6576905147300982e+00 2.6661453493490455e+01 -1387 2 0.0 8.8344209144017452e+00 5.6098023431840147e+00 2.7589260971488613e+01 -5520 1 0.0 9.3899321694799909e+00 4.5012521378678496e+00 2.3717908192849240e+01 -3109 2 0.0 5.4316144968165885e+00 6.9499434639680526e+00 2.5223353764334973e+01 -6542 1 0.0 5.6688081067080907e+00 4.2340691671095474e+00 2.7242054165408188e+01 -8282 1 0.0 6.1933974772670091e+00 4.9785086542355916e+00 2.2373601386015345e+01 -8439 1 0.0 6.8078949013443575e+00 4.9460930396746638e+00 3.2546298740470675e+01 -437 1 0.0 9.3082007206036419e+00 5.7209260118041456e+00 3.2433031898571414e+01 -3348 1 0.0 6.4192933506894576e+00 5.7527315634401095e+00 2.9090906425486658e+01 -436 2 0.0 1.0002179818911882e+01 6.1910967161383139e+00 3.1931380692844559e+01 -3347 1 0.0 7.1120534686754953e+00 6.7332376027727374e+00 2.9994765001344184e+01 -3032 1 0.0 1.0572442717296768e+01 5.8564738079507856e+00 3.0182741026155384e+01 -8437 2 0.0 7.6891396431931742e+00 4.5836360508646141e+00 3.2738441712332801e+01 -438 1 0.0 1.0609243188318839e+01 6.5268157146637336e+00 3.2663434416706409e+01 -3346 2 0.0 6.2687720129828026e+00 6.3938027635001227e+00 2.9783457486582233e+01 -3031 2 0.0 1.1040953170348024e+01 5.7540387863401516e+00 2.9347162305289721e+01 -1389 1 0.0 9.2380732829560035e+00 5.0676694291147317e+00 2.8303052512285195e+01 -4649 1 0.0 9.1344549582563186e+00 7.2611947056573731e+00 2.8442057435817969e+01 -1388 1 0.0 7.8693251717898036e+00 5.4693687561124520e+00 2.7621959465329045e+01 -8048 1 0.0 8.2036858412102074e+00 5.4404432900652484e+00 3.6214133809957431e+01 -4301 1 0.0 1.0931658574579700e+01 6.8829161590335719e+00 3.5700814241866951e+01 -8047 2 0.0 8.3489777053814791e+00 4.4962398449989731e+00 3.6031392856371838e+01 -5217 1 0.0 6.3487296010415273e+00 6.9455314188842872e+00 3.6785187543347106e+01 -8438 1 0.0 7.9004377047302530e+00 4.7801507893704240e+00 3.3660565582645845e+01 -4300 2 0.0 1.0013055973311335e+01 6.5707269423802330e+00 3.5389512726625853e+01 -4302 1 0.0 9.6103604536389255e+00 7.3898645759799342e+00 3.5182022743184532e+01 -8049 1 0.0 9.3398134376364244e+00 4.5523342064401353e+00 3.6150015713278108e+01 -2759 1 0.0 5.4763185645784027e+00 5.2271419371576693e+00 3.8318843940951069e+01 -5215 2 0.0 7.2636903793477829e+00 7.2018431564334096e+00 3.6485430019530710e+01 -4578 1 0.0 8.1378352812484298e+00 3.9686607076689278e+00 4.2517187749597440e+01 -7504 2 0.0 6.2461041017347956e+00 4.6041524604092157e+00 4.0038586272652665e+01 -1093 2 0.0 9.0178375971150810e+00 5.1222334333986357e+00 4.3647461505696143e+01 -7313 1 0.0 6.7882826142437303e+00 6.3577247363465270e+00 4.0877662325476976e+01 -7312 2 0.0 6.9579437016543242e+00 7.2791474087567227e+00 4.1071002943347978e+01 -1095 1 0.0 9.7203527543924313e+00 5.7558181928797758e+00 4.3405322173912509e+01 -7506 1 0.0 6.9827629596814065e+00 4.0648454800252374e+00 3.9613988977767605e+01 -7505 1 0.0 5.8977329725088516e+00 4.1123539417357842e+00 4.0807954397125442e+01 -1094 1 0.0 8.4248232157468319e+00 5.6284842762506528e+00 4.4121400065508183e+01 -627 1 0.0 7.5417629038703753e+00 1.0984049340960604e+01 1.0128597469923453e+00 -6516 1 0.0 5.8764095248919626e+00 8.0837261067027004e+00 4.1147189023904227e+00 -6836 1 0.0 9.1093422477644594e+00 9.0782480150161913e+00 5.1609090621939773e+00 -625 2 0.0 6.5775466911229454e+00 1.1004812835799616e+01 1.3226413177972984e+00 -3572 1 0.0 7.3709060333187209e+00 9.7290218121146115e+00 2.9574026754024509e+00 -3573 1 0.0 7.1050874698804449e+00 1.0038954723910797e+01 4.4045962567596213e+00 -807 1 0.0 9.6881636484874516e+00 1.0405624563058279e+01 9.6085636127132368e-01 -3571 2 0.0 7.6020524110562917e+00 9.4590744226880474e+00 3.7967330752691018e+00 -805 2 0.0 8.8515054307204792e+00 1.0006498488246240e+01 6.3167568626669091e-01 -1943 1 0.0 8.0314212111202803e+00 8.2082253209253260e+00 6.1110900386682621e-01 -6835 2 0.0 9.4603596172410516e+00 9.3249761435871914e+00 6.0719521962164045e+00 -5669 1 0.0 1.0155008606445325e+01 1.1176914778637119e+01 6.0588578491587022e+00 -8473 2 0.0 7.0682450002289476e+00 9.9373575538169963e+00 7.4277376142418463e+00 -6837 1 0.0 9.9890656493910495e+00 8.5560665868643326e+00 6.4587760742148195e+00 -8474 1 0.0 7.1144424043234524e+00 1.0106682982908454e+01 8.4101111172428951e+00 -8475 1 0.0 7.8768920594858223e+00 9.4712241544892368e+00 7.1996163698604745e+00 -8357 1 0.0 9.1049612213522408e+00 9.9791307342491979e+00 9.8790494922311129e+00 -4658 1 0.0 6.1712851558559851e+00 1.0888553690001514e+01 6.1984897260809770e+00 -8356 2 0.0 1.0047103905122910e+01 1.0227662119103162e+01 1.0002466535008894e+01 -936 1 0.0 6.8751349384845906e+00 8.5765495112334502e+00 9.8115798253941477e+00 -934 2 0.0 7.1574455056552404e+00 9.5589978442273242e+00 9.9968760504420420e+00 -935 1 0.0 6.4158072390757006e+00 9.7976100119300895e+00 1.0554573084062994e+01 -4657 2 0.0 5.8844711864621990e+00 1.1362699817344943e+01 5.4034322910893069e+00 -8358 1 0.0 1.0524652094991684e+01 9.5067254308940754e+00 9.4970775980816988e+00 -2653 2 0.0 9.9783733398926842e+00 1.0028645386329739e+01 1.3279577575793683e+01 -739 2 0.0 8.6242857337035055e+00 9.1597156874217855e+00 1.6269132509985926e+01 -7918 2 0.0 5.9017223157362784e+00 1.1218601941468100e+01 1.4084358869868582e+01 -2655 1 0.0 1.0111994035116304e+01 9.9506416152326516e+00 1.2336699593367079e+01 -5325 1 0.0 8.3939172788223892e+00 8.1725649539223788e+00 1.4752871370349833e+01 -2654 1 0.0 9.5853062083911738e+00 9.1530993266509650e+00 1.3447912558282695e+01 -5323 2 0.0 8.4681472184216222e+00 7.7287580782603307e+00 1.3896298765855992e+01 -2016 1 0.0 1.0799752363211562e+01 1.1261587719954228e+01 1.4172934380623230e+01 -6464 1 0.0 6.5614526584399737e+00 1.1378360973581172e+01 1.5788770908808157e+01 -740 1 0.0 8.2397645372192976e+00 1.0078454010691466e+01 1.6335788948692930e+01 -2089 2 0.0 1.0889491167899372e+01 8.3843913013832232e+00 1.7925485710992159e+01 -8117 1 0.0 1.0750734433285450e+01 1.1405074425401777e+01 1.8510672521113392e+01 -4621 2 0.0 7.9783679327346047e+00 1.0043559131273913e+01 1.9932654702637805e+01 -3154 2 0.0 6.3179570220105630e+00 7.8643929226997606e+00 1.9604157448553490e+01 -4622 1 0.0 7.2790518983188441e+00 9.3183963950974160e+00 1.9833725882439960e+01 -4623 1 0.0 8.8292978699378661e+00 9.6331211391780975e+00 1.9703038091747256e+01 -5115 1 0.0 7.6733000510539178e+00 1.1220661608287099e+01 2.1230930252972311e+01 -741 1 0.0 9.2762397226033979e+00 8.9670318062045773e+00 1.6985096674530606e+01 -6465 1 0.0 5.9925652210795137e+00 1.1253803821958384e+01 1.7203139248973212e+01 -4869 1 0.0 8.5604595177427800e+00 9.0022126973168213e+00 2.4206980458243923e+01 -2769 1 0.0 1.0321431711410220e+01 1.0755099793087622e+01 2.7354713097885579e+01 -4867 2 0.0 9.5648590163726048e+00 9.0049386073928357e+00 2.4071309335354261e+01 -4868 1 0.0 9.8334168236578368e+00 9.2458780995532077e+00 2.3146524454342813e+01 -2767 2 0.0 1.0242958814185146e+01 9.9038193866594728e+00 2.6939026904457538e+01 -2768 1 0.0 1.0205938664654260e+01 9.9236501150910179e+00 2.5964019789825457e+01 -2448 1 0.0 5.4719961574838267e+00 7.8754166718334044e+00 2.2467654378819248e+01 -3110 1 0.0 5.5082473050556935e+00 7.9052094542527023e+00 2.5519495855344786e+01 -7933 2 0.0 6.5730185778260726e+00 9.3072422854713839e+00 2.5264924712775816e+01 -7934 1 0.0 6.0549185547700350e+00 9.9446686131573401e+00 2.4716854116850328e+01 -7935 1 0.0 6.7856117660359292e+00 9.9363935109968704e+00 2.5966114971070244e+01 -4314 1 0.0 5.7253644311077121e+00 1.1121184782171149e+01 2.2569716078379077e+01 -4650 1 0.0 9.7096626260042633e+00 8.7252964787855394e+00 2.8180562982742089e+01 -7257 1 0.0 5.8013629448791075e+00 9.2672630500367319e+00 3.1342509667472985e+01 -3983 1 0.0 8.4843391594092044e+00 8.6137564146243530e+00 3.0741661629006998e+01 -3982 2 0.0 8.0100472743263573e+00 9.1578046305403511e+00 3.1419698450470872e+01 -3984 1 0.0 8.1173641365949383e+00 1.0087404033428010e+01 3.1074054964660661e+01 -4648 2 0.0 9.4593362611820471e+00 8.0977998210907156e+00 2.8844328035529184e+01 -7001 1 0.0 1.0870310694012636e+01 8.3477336593673996e+00 3.0010276892154316e+01 -7256 1 0.0 5.3774450772742988e+00 1.0678334787250503e+01 3.1695510572383522e+01 -1826 1 0.0 8.3477917991761057e+00 9.0723942443205416e+00 3.3140927797864791e+01 -1827 1 0.0 9.6906093329942902e+00 8.8672014168194657e+00 3.3867764476951137e+01 -1825 2 0.0 8.7824791837527183e+00 9.0448666074542299e+00 3.4077989514278983e+01 -3515 1 0.0 5.8646221412337631e+00 8.9753754935905601e+00 3.3901557362067081e+01 -5216 1 0.0 7.1734914935149829e+00 7.5555455978936843e+00 3.5566822605985905e+01 -4257 1 0.0 1.0249905338856335e+01 9.7551310736425751e+00 3.8164398613147313e+01 -3534 1 0.0 8.1608212868370860e+00 8.3722804331104932e+00 3.7697482523490848e+01 -3532 2 0.0 8.6528814659782523e+00 8.7786339366418265e+00 3.8411008308532416e+01 -4989 1 0.0 8.5056362511710191e+00 1.0526669608118748e+01 3.4834511912327912e+01 -2204 1 0.0 6.1383392423935206e+00 1.1246034363019382e+01 3.8400087550493623e+01 -4987 2 0.0 8.1633338709900691e+00 1.1230884063794544e+01 3.5430109181353401e+01 -3514 2 0.0 5.7767148369910366e+00 8.0202335046750317e+00 3.4141273405247958e+01 -3533 1 0.0 8.1048402987350219e+00 9.5303891145015243e+00 3.8714304620158487e+01 -2203 2 0.0 7.0745949935269534e+00 1.1061900835358040e+01 3.8311000670463883e+01 -7314 1 0.0 7.5285242448209626e+00 7.5683852046321256e+00 4.0321679668199081e+01 -7141 2 0.0 8.3189921088192822e+00 9.6493948992375476e+00 4.2406344837907596e+01 -7143 1 0.0 8.0286447166201320e+00 1.0532761114019495e+01 4.2023718965077805e+01 -4514 1 0.0 1.0224015234186608e+01 9.9207906108193047e+00 4.2313170474851873e+01 -7142 1 0.0 7.7815992683852144e+00 8.8770909036436443e+00 4.2189367457914003e+01 -2345 1 0.0 1.0839278998782779e+01 7.7613512596847070e+00 3.9654094472856215e+01 -4515 1 0.0 1.0922882083601182e+01 1.0913507134084146e+01 4.3331101520800701e+01 -806 1 0.0 8.9071418264626789e+00 9.9263112800828388e+00 4.4312557059966935e+01 -1501 2 0.0 7.0943846964583734e+00 1.2930965675404137e+01 3.4536853072810056e+00 -1503 1 0.0 6.7685763666380927e+00 1.2313795889044327e+01 4.1127350468964918e+00 -626 1 0.0 6.5890429073122583e+00 1.1812607609227385e+01 1.8547585811335718e+00 -191 1 0.0 9.9322550868826394e+00 1.4635261862324560e+01 2.2542236343976665e+00 -1502 1 0.0 6.7207745890262798e+00 1.3771705380575140e+01 3.8367382986303786e+00 -7513 2 0.0 9.8850059045833927e+00 1.3200360212262861e+01 3.0552182947476352e+00 -7514 1 0.0 1.0400684629360477e+01 1.3284649113320764e+01 3.8472898988644859e+00 -7515 1 0.0 8.8969636819245324e+00 1.3006882154115473e+01 3.3032062485416929e+00 -6983 1 0.0 8.3422822802456729e+00 1.4496956477254423e+01 9.6496807342134794e+00 -2268 1 0.0 5.7770107546651479e+00 1.2551276954192385e+01 7.6572810606060111e+00 -5540 1 0.0 1.0208761236280004e+01 1.3206955434874153e+01 8.7706493350287928e+00 -5541 1 0.0 1.0601458620432240e+01 1.1733701999116253e+01 9.0633200688176530e+00 -6984 1 0.0 8.6693669633532444e+00 1.4911817571056355e+01 8.1701040718522204e+00 -6982 2 0.0 8.5067972056387511e+00 1.4184688309672124e+01 8.7307269052348495e+00 -5668 2 0.0 1.0390899471783097e+01 1.2171665908761964e+01 5.9745162426216680e+00 -2267 1 0.0 6.7164509126214176e+00 1.3555825906539397e+01 8.3197122666934771e+00 -5670 1 0.0 1.0655374253735136e+01 1.2288413052011400e+01 6.8935172262558231e+00 -2266 2 0.0 5.7594353515176344e+00 1.3288612053711446e+01 8.3231091552557004e+00 -1601 1 0.0 5.4043068307284239e+00 1.5357298573631171e+01 7.2741260966740322e+00 -3339 1 0.0 5.3852709786835380e+00 1.2217466311763536e+01 9.9513344139481266e+00 -5539 2 0.0 1.1040717945922621e+01 1.2627840648503133e+01 8.8641879920229396e+00 -7424 1 0.0 7.8827725938169539e+00 1.4723857629771013e+01 1.2316461843532190e+01 -7423 2 0.0 8.1638048360396365e+00 1.5424601846120103e+01 1.1572894666356001e+01 -6813 1 0.0 1.0046683624617840e+01 1.3277853677036878e+01 1.4829013608761096e+01 -6812 1 0.0 9.2849030784500517e+00 1.4015953417046445e+01 1.6028532927234096e+01 -4990 2 0.0 7.8332331519708180e+00 1.2278067912412700e+01 1.2012384382926655e+01 -2154 1 0.0 7.7474623890585299e+00 1.4490581216275380e+01 1.4472184485782678e+01 -6811 2 0.0 9.4303174088358368e+00 1.3999947274193838e+01 1.5065930871640914e+01 -3338 1 0.0 6.0389794935172780e+00 1.1921478641141309e+01 1.1311849059001744e+01 -2152 2 0.0 6.8089133043133394e+00 1.4659276084318439e+01 1.4083363064482064e+01 -7919 1 0.0 5.6440156948836702e+00 1.2152502583658698e+01 1.4162815516487489e+01 -4992 1 0.0 8.6601114636796215e+00 1.1936478167472806e+01 1.1740635493255901e+01 -4991 1 0.0 7.8454748793688598e+00 1.2045336486224818e+01 1.2992926242596880e+01 -4797 1 0.0 5.9121179772429597e+00 1.3384648750414263e+01 1.7242142800634145e+01 -4886 1 0.0 5.8848148645228031e+00 1.4206820303193087e+01 1.9943233845451765e+01 -4887 1 0.0 6.8753651147186536e+00 1.3599743563811924e+01 2.0858399829538989e+01 -4885 2 0.0 6.4380325944693997e+00 1.4417224698038149e+01 2.0681928852287889e+01 -6463 2 0.0 6.7161767547453675e+00 1.1687915444110818e+01 1.6694629210844020e+01 -3895 2 0.0 9.2628856722979052e+00 1.1906211106332657e+01 1.8252216938020013e+01 -5311 2 0.0 8.5305058400386589e+00 1.4547046173396838e+01 1.8094069359223436e+01 -3897 1 0.0 9.0220969860703217e+00 1.2845489374184243e+01 1.8069579551884296e+01 -725 1 0.0 1.0926298750486586e+01 1.3041393746494087e+01 1.9760244225257793e+01 -5312 1 0.0 7.5857478934374853e+00 1.4690751933057481e+01 1.8296687247622369e+01 -5113 2 0.0 7.2607684033303315e+00 1.1882880930888794e+01 2.1849765042507087e+01 -4795 2 0.0 5.6625070483149997e+00 1.3998870371766126e+01 1.7983424526006779e+01 -4598 1 0.0 9.0574519759722705e+00 1.4986528999367087e+01 2.0665206050666871e+01 -5313 1 0.0 8.7218262751577349e+00 1.5361778117570667e+01 1.7575028012890559e+01 -3896 1 0.0 8.4637388097298611e+00 1.1617902897932217e+01 1.8698316711576368e+01 -2354 1 0.0 8.2143865727195049e+00 1.4504623350657718e+01 2.5048073277520235e+01 -8253 1 0.0 1.0031160908271451e+01 1.3409230713535523e+01 2.3347681222004059e+01 -8252 1 0.0 8.7817200471513885e+00 1.4190498260893367e+01 2.2845142010070369e+01 -5114 1 0.0 8.0208131595810350e+00 1.2098432302781728e+01 2.2520020610964263e+01 -8251 2 0.0 9.0815174433728725e+00 1.3415354216297082e+01 2.3408540165830836e+01 -2387 1 0.0 6.6066115967560908e+00 1.3048829272131481e+01 2.6000656627175314e+01 -2353 2 0.0 7.9202913223243083e+00 1.4559787712690177e+01 2.5974397025646827e+01 -2386 2 0.0 5.8892392290240450e+00 1.2461378015189640e+01 2.6222849758173414e+01 -5027 1 0.0 9.5461352768267140e+00 1.5082978157209878e+01 2.7261316388256290e+01 -960 1 0.0 9.2018668793659071e+00 1.1632455762526448e+01 2.9802738992478783e+01 -959 1 0.0 7.5248624815964567e+00 1.1832210039920806e+01 2.9808209560612831e+01 -1812 1 0.0 8.6114615205653902e+00 1.2856911609661722e+01 3.1700576305187457e+01 -1810 2 0.0 8.9374037998128131e+00 1.3143031321052975e+01 3.2544618850810039e+01 -958 2 0.0 8.3641337261820841e+00 1.1562633983720850e+01 3.0350392142531636e+01 -3682 2 0.0 6.0204516031790858e+00 1.2895850323623089e+01 2.9171893423136314e+01 -7727 1 0.0 1.0317789237722064e+01 1.3288716910464068e+01 2.8394366151024531e+01 -3684 1 0.0 5.6199673740416047e+00 1.2744547024194910e+01 2.8279159909005937e+01 -7726 2 0.0 1.0497301713811606e+01 1.2282102001592152e+01 2.8559958922013688e+01 -1811 1 0.0 8.3820717063731998e+00 1.2575405386902464e+01 3.3065351938615862e+01 -107 1 0.0 6.2242588165571417e+00 1.4659306152606833e+01 2.9042496102469997e+01 -5026 2 0.0 1.0315950602379143e+01 1.5094331679530741e+01 2.7905563490270563e+01 -2560 2 0.0 1.0376149950409381e+01 1.3373697391195050e+01 3.5633281909907154e+01 -4344 1 0.0 8.6238295411263088e+00 1.5039324593882684e+01 3.3529575148438056e+01 -5213 1 0.0 5.4935545402904271e+00 1.2393593211963438e+01 3.3420764566054132e+01 -4988 1 0.0 8.9393286945628176e+00 1.1838032995988957e+01 3.5671115742179168e+01 -2562 1 0.0 9.7982580270542226e+00 1.4080863715999596e+01 3.5308441134256284e+01 -7441 2 0.0 7.1655209903995196e+00 1.4866789596079217e+01 3.6372028862500898e+01 -7443 1 0.0 7.4388110619544383e+00 1.5062143679352289e+01 3.7324583302365482e+01 -5214 1 0.0 6.6965401501018356e+00 1.1804580134811347e+01 3.4193588926530239e+01 -5212 2 0.0 6.2797816279327963e+00 1.1894939069504272e+01 3.3344150645819440e+01 -7442 1 0.0 6.3405085555601186e+00 1.4316749544363697e+01 3.6344828578521529e+01 -2561 1 0.0 1.0884174939336337e+01 1.3136563046743834e+01 3.4840715267666170e+01 -4342 2 0.0 8.8575791581958647e+00 1.5435961457665577e+01 3.4406142817964280e+01 -2205 1 0.0 7.2722101552153413e+00 1.1503430914621241e+01 3.7475509239593919e+01 -3134 1 0.0 8.2778502207689524e+00 1.1883051117670593e+01 3.9788249395565444e+01 -3730 2 0.0 7.2531716736696064e+00 1.4339539252923288e+01 4.1617668599090891e+01 -3135 1 0.0 9.5549075854611889e+00 1.2489378169198567e+01 4.0454839826127085e+01 -861 1 0.0 7.9146200799385920e+00 1.5348993099131826e+01 3.9752002945674761e+01 -3133 2 0.0 8.6796229544971570e+00 1.2107190849404157e+01 4.0659691901707376e+01 -3731 1 0.0 7.5444354762941837e+00 1.3489674164485917e+01 4.1266133491450091e+01 -3732 1 0.0 7.7765899967456740e+00 1.4670237534920654e+01 4.2350349411361535e+01 -7600 2 0.0 1.0608156499950059e+01 1.7946406184397688e+01 2.7842683812514273e+00 -192 1 0.0 8.9090983292509875e+00 1.5751035816485320e+01 2.4492803455774412e+00 -4953 1 0.0 5.7742588655533762e+00 1.6402067271916593e+01 3.7417317831805761e+00 -8459 1 0.0 7.0256136141356267e+00 1.8073024810867654e+01 2.8058090282294157e+00 -8458 2 0.0 6.8301906628635054e+00 1.7128888488140600e+01 2.5246144603600609e+00 -7601 1 0.0 1.0659750949761248e+01 1.7003386644573418e+01 2.5334418856707881e+00 -190 2 0.0 9.6297483994360480e+00 1.5564339699312992e+01 1.8677821797613743e+00 -8460 1 0.0 6.7440227677597377e+00 1.7219701437820561e+01 1.5557988114252908e+00 -7602 1 0.0 1.0993183843625188e+01 1.7919512840360245e+01 3.6509965356008287e+00 -4951 2 0.0 5.4153610355025279e+00 1.5616698440747443e+01 4.2234933286652767e+00 -7290 1 0.0 8.7180841882160500e+00 1.5480913722029479e+01 1.6940110965392519e-01 -6056 1 0.0 8.8609935200679661e+00 1.7172560446085502e+01 7.1538851256135745e+00 -6057 1 0.0 9.9004418281119673e+00 1.6585895877407253e+01 8.2983127433049191e+00 -6055 2 0.0 9.4561769683931320e+00 1.6435915342771054e+01 7.4426110377098471e+00 -4019 1 0.0 7.2793011461633075e+00 1.8598963034187904e+01 5.8185776131417466e+00 -7265 1 0.0 1.0530572295246861e+01 1.7393778356710666e+01 1.0584839050535919e+01 -1602 1 0.0 6.0340559212296032e+00 1.6851168290564420e+01 7.0858987534528666e+00 -4018 2 0.0 7.3615712072135757e+00 1.8355874277377762e+01 6.7593854260703949e+00 -7264 2 0.0 1.0577067237602375e+01 1.6451402457933451e+01 1.0274123316427550e+01 -4020 1 0.0 7.1387128611697745e+00 1.9235190782016410e+01 7.1088261403912716e+00 -7266 1 0.0 9.8447356299671327e+00 1.6001068153972181e+01 1.0707689746626256e+01 -3619 2 0.0 1.0968594767633103e+01 1.6603195854351817e+01 1.4423803087883050e+01 -5356 2 0.0 6.9267671385668095e+00 1.7746127617520298e+01 1.3814534158730392e+01 -5358 1 0.0 7.7956990349742732e+00 1.8182641620219925e+01 1.3611726290208336e+01 -3585 1 0.0 1.0215199953140448e+01 1.8677851752042319e+01 1.3940352322045497e+01 -5357 1 0.0 6.8554962894593920e+00 1.7695281528721736e+01 1.4801296688590416e+01 -3465 1 0.0 5.6232592012381506e+00 1.9055077409560635e+01 1.3951792527805132e+01 -3583 2 0.0 9.5487856356009537e+00 1.9286583183632732e+01 1.3683267788512714e+01 -2153 1 0.0 6.8667065179702638e+00 1.5606319530815924e+01 1.4053886835902556e+01 -3621 1 0.0 1.0617012906195226e+01 1.5625404947554534e+01 1.4329370551461441e+01 -7425 1 0.0 7.4469104126874113e+00 1.6056768857226118e+01 1.1709695346621555e+01 -7197 1 0.0 1.0390520345478484e+01 1.7112219577212930e+01 1.6309635664747091e+01 -1489 2 0.0 9.9019110123642520e+00 1.8796034732912048e+01 1.9494120414143186e+01 -4491 1 0.0 7.5251287739468973e+00 1.8932942391669190e+01 2.0027632895439822e+01 -7195 2 0.0 9.8131111217092837e+00 1.7104798828382652e+01 1.7120774223562133e+01 -4489 2 0.0 6.6350317309665270e+00 1.8875674401510171e+01 1.9648881721081583e+01 -1490 1 0.0 1.0251710746904335e+01 1.8379129281619157e+01 2.0310590654077750e+01 -7196 1 0.0 9.9993274491368958e+00 1.7839964739994777e+01 1.7747830939780265e+01 -2075 1 0.0 5.8655460344817287e+00 1.7365873226534596e+01 2.1159325263672240e+01 -4490 1 0.0 6.0021224213171624e+00 1.9220114491311264e+01 2.0279698342229043e+01 -1548 1 0.0 6.2812355180990433e+00 1.6655853125390990e+01 1.7348357325577119e+01 -5633 1 0.0 1.0190028240271275e+01 1.6793332842627663e+01 2.1903743077247629e+01 -1547 1 0.0 7.6186995764982566e+00 1.7480161611079776e+01 1.7273809619819232e+01 -1546 2 0.0 6.6926564828839892e+00 1.7383111446740102e+01 1.6911754745639080e+01 -4599 1 0.0 8.0466381022466020e+00 1.5910292659743980e+01 2.1328517333342830e+01 -5632 2 0.0 1.0992162843448819e+01 1.7358607963368570e+01 2.1803977038702879e+01 -4597 2 0.0 8.9628534793968910e+00 1.5573425065204567e+01 2.1417766636177813e+01 -2074 2 0.0 6.3256211239430744e+00 1.6989621171957793e+01 2.1971706009402460e+01 -4864 2 0.0 7.4260241522215935e+00 1.7166086184442310e+01 2.6825554857444804e+01 -2076 1 0.0 6.5365910694737419e+00 1.7643175459784594e+01 2.2736430879810893e+01 -2355 1 0.0 7.7950676990056138e+00 1.5530133315800624e+01 2.6218741809064610e+01 -4181 1 0.0 8.5026250654875604e+00 1.9218677866429584e+01 2.6385508373681891e+01 -6439 2 0.0 5.9276708392896280e+00 1.8883097690591995e+01 2.4805091862232189e+01 -4866 1 0.0 6.7368104855010520e+00 1.7697117318124519e+01 2.6287717340757315e+01 -4865 1 0.0 7.2120285817123184e+00 1.6988075599331125e+01 2.7747483177906350e+01 -5654 1 0.0 7.3831639035367829e+00 1.6757540237784220e+01 3.2692242930991085e+01 -5653 2 0.0 7.7287622287714726e+00 1.6714799635300206e+01 3.1785255303451581e+01 -5655 1 0.0 8.7158923591074124e+00 1.6812407313320055e+01 3.1803809893700187e+01 -1771 2 0.0 1.0179076249933017e+01 1.6789173902861414e+01 3.0316544668802504e+01 -106 2 0.0 6.4508428088252936e+00 1.5568972769428486e+01 2.9229838273514606e+01 -3125 1 0.0 6.7692836057557564e+00 1.8359831151093200e+01 3.0799189907547635e+01 -108 1 0.0 6.7677064435528358e+00 1.5606657036801835e+01 3.0108327601877530e+01 -1773 1 0.0 1.0044483001053564e+01 1.6128126859606681e+01 2.9626021918729975e+01 -3124 2 0.0 6.8493817854679770e+00 1.9279808661130058e+01 3.0399771199802178e+01 -1772 1 0.0 1.0267227625775641e+01 1.7633264814998476e+01 2.9780540771322634e+01 -8528 1 0.0 1.0965762153748951e+01 1.9011408573215999e+01 3.2409313019964685e+01 -3449 1 0.0 1.0523412517260184e+01 1.6630097587125604e+01 3.7292207212683905e+01 -7302 1 0.0 1.0136356342048220e+01 1.6718701181372740e+01 3.5005761675620747e+01 -3448 2 0.0 1.0661104858011253e+01 1.6371703205634841e+01 3.8289292414575215e+01 -684 1 0.0 6.0957141491591535e+00 1.6125108641889348e+01 3.4981184968615224e+01 -4343 1 0.0 8.0899658873396891e+00 1.5586633040362305e+01 3.4963757831388122e+01 -7301 1 0.0 1.0685960072055183e+01 1.8165263237222558e+01 3.5366693578542026e+01 -682 2 0.0 6.0572934861454737e+00 1.6642280043807467e+01 3.4144681138890675e+01 -7300 2 0.0 1.0772834456874868e+01 1.7194862170945896e+01 3.5560143802259731e+01 -504 1 0.0 7.7703661274684279e+00 1.7168157073192916e+01 4.3837966753870248e+01 -7288 2 0.0 8.7401439697473506e+00 1.5478580651112237e+01 4.3882216519242533e+01 -7289 1 0.0 9.6734531172270266e+00 1.5641094326048533e+01 4.3701231224059597e+01 -503 1 0.0 7.2549180256468437e+00 1.8555199247044381e+01 4.4043775988898901e+01 -8593 2 0.0 5.6476536936911907e+00 1.7550079223687835e+01 3.8961042560986812e+01 -1350 1 0.0 6.1565743905205297e+00 1.8323445782987715e+01 4.2102210089717360e+01 -8594 1 0.0 5.7019053657276970e+00 1.7881750783040683e+01 3.9852736299586084e+01 -1348 2 0.0 5.7441846941132182e+00 1.8800905009231837e+01 4.1359680938388308e+01 -859 2 0.0 7.9897245789488682e+00 1.5848989434004665e+01 3.8957569943690885e+01 -860 1 0.0 8.9048156299122816e+00 1.6055441851558108e+01 3.8836475929874325e+01 -7468 2 0.0 1.0628765734112736e+01 1.8056436081938468e+01 4.1104432438870489e+01 -7470 1 0.0 1.0338857441677710e+01 1.7610818516031479e+01 4.0279661939484853e+01 -8595 1 0.0 6.3665593324893077e+00 1.6949566207859302e+01 3.8757854488327823e+01 -502 2 0.0 6.9269702959596353e+00 1.7694932373468205e+01 4.3920767572053734e+01 -1349 1 0.0 6.4413894847768605e+00 1.9380772156170039e+01 4.1050822410022874e+01 -5286 1 0.0 9.0101019887565457e+00 1.9376191837372655e+01 4.0184224199544275e+01 -7155 1 0.0 9.7051649175760009e+00 2.2813478852013208e+01 2.0577167509019556e-02 -4335 1 0.0 9.7726857248026597e+00 2.1153262129791869e+01 2.9213979046094134e+00 -7153 2 0.0 8.9184616919984911e+00 2.2392139984100375e+01 4.5741153233710086e-01 -3823 2 0.0 6.8324444234629205e+00 1.9410000921025077e+01 4.1752937733613695e+00 -7154 1 0.0 8.7445470380845780e+00 2.2900400951514364e+01 1.2784621154938689e+00 -4639 2 0.0 1.0821272178190153e+01 2.0659698673015406e+01 1.8098880483172102e+00 -4640 1 0.0 1.0602837343179100e+01 1.9722055161449973e+01 1.8140183920177266e+00 -4641 1 0.0 1.0100469450887546e+01 2.1140695097026562e+01 1.3528180843343520e+00 -4333 2 0.0 9.0723991350633160e+00 2.1445824070306742e+01 3.5444709394888632e+00 -4334 1 0.0 9.3329400895033690e+00 2.2170126628700888e+01 4.1556451743636869e+00 -3825 1 0.0 7.5013787787296042e+00 2.0025453560021980e+01 3.7720040940965696e+00 -3824 1 0.0 6.1533765651238221e+00 2.0113188228897023e+01 4.3546120070451089e+00 -1769 1 0.0 1.0297707285575473e+01 2.0667875816207768e+01 4.8694612366799692e+00 -1835 1 0.0 1.0309126311068432e+01 2.3218981619204541e+01 8.3816768543405509e+00 -7658 1 0.0 6.6738420995062615e+00 2.1747524488618406e+01 6.1463786131467559e+00 -7542 1 0.0 8.8585963276060120e+00 2.0329752972786409e+01 8.5393243238949275e+00 -7657 2 0.0 6.6775960669900369e+00 2.1412693385766396e+01 7.0813501186322219e+00 -7659 1 0.0 5.8337239848150677e+00 2.1730985700944306e+01 7.3634903530408842e+00 -149 1 0.0 8.3536085339132544e+00 2.2876912355104523e+01 7.7364468753586983e+00 -1768 2 0.0 1.0564139657222142e+01 2.0307586260588931e+01 5.7445512325957662e+00 -104 1 0.0 1.0456881220595584e+01 1.9969318464590113e+01 1.0199983905168166e+01 -7541 1 0.0 9.9364137464855116e+00 2.0663442119697905e+01 7.5367538789295141e+00 -7540 2 0.0 9.7216639994341492e+00 2.0866935676667946e+01 8.4618400200962114e+00 -5965 2 0.0 6.7286335200129068e+00 2.3307305110741808e+01 1.2660821338260726e+01 -1784 1 0.0 9.1855594775243752e+00 2.1136459194223541e+01 1.4426809731541070e+01 -5966 1 0.0 5.8470101837860540e+00 2.2927967219070915e+01 1.2881286226211770e+01 -1783 2 0.0 8.7309561625662973e+00 2.1961578436164849e+01 1.4457740969100854e+01 -1785 1 0.0 8.6691013474846752e+00 2.2217896499382650e+01 1.5430157027337081e+01 -974 1 0.0 6.0263371023709729e+00 2.0325245011126967e+01 1.1427850487311881e+01 -5967 1 0.0 7.4267329344687685e+00 2.2829008582766182e+01 1.3172411221269190e+01 -3464 1 0.0 5.8507037362037666e+00 2.0397682055678093e+01 1.4654801548768582e+01 -973 2 0.0 5.8968258976965462e+00 1.9557309641278913e+01 1.0864282466835609e+01 -3584 1 0.0 9.6869084124673766e+00 1.9533447557812565e+01 1.2726946062254116e+01 -103 2 0.0 1.0761558104446440e+01 1.9403634434705001e+01 1.0969009604995142e+01 -1491 1 0.0 1.0471148829553490e+01 1.9589437884517285e+01 1.9462397582909162e+01 -730 2 0.0 7.7883931078027810e+00 2.2951892876840194e+01 2.0744841407195697e+01 -6960 1 0.0 9.7552309835906321e+00 2.2366292993599640e+01 1.7916778254667786e+01 -732 1 0.0 8.8353154907053373e+00 2.2883701658039421e+01 2.0723747318921831e+01 -595 2 0.0 5.5647433058172773e+00 2.1837959655793902e+01 1.8902019513920283e+01 -731 1 0.0 7.5884214275422224e+00 2.2497087249958692e+01 2.1614806888204999e+01 -6958 2 0.0 9.3512063174669766e+00 2.2860318220480885e+01 1.7203216321916887e+01 -597 1 0.0 6.3557745839600619e+00 2.2357885660773647e+01 1.9092728014860214e+01 -6259 2 0.0 1.0621926142684167e+01 2.3223831705269106e+01 2.0559495549898696e+01 -596 1 0.0 5.5973690808908723e+00 2.1122296989592055e+01 1.9569298128695856e+01 -1076 1 0.0 6.0235431530699453e+00 2.1733694011578539e+01 2.3321591787304655e+01 -4182 1 0.0 8.6269829169656091e+00 2.0770936616931106e+01 2.6133678882840982e+01 -784 2 0.0 1.0603364578294551e+01 2.0349445112381765e+01 2.3359608211381840e+01 -5012 1 0.0 8.3216819449747970e+00 2.2649167940864416e+01 2.3957588001865684e+01 -5013 1 0.0 8.6169141129379447e+00 2.1430960006926941e+01 2.3040893383067552e+01 -5011 2 0.0 7.9062182825533203e+00 2.1951505165923869e+01 2.3405854909838688e+01 -4180 2 0.0 8.5506402513047668e+00 1.9897644292339788e+01 2.5676539838529600e+01 -3365 1 0.0 7.8803871153394258e+00 2.3194787758233335e+01 2.7353828099689540e+01 -786 1 0.0 1.0238214245429530e+01 2.0108031207597204e+01 2.4255569924011795e+01 -3364 2 0.0 7.9184967903231271e+00 2.2187547423024490e+01 2.7249849387274104e+01 -6440 1 0.0 6.7737682333386546e+00 1.9414477153900851e+01 2.4759138628808756e+01 -785 1 0.0 1.0627622551820608e+01 1.9494254381194768e+01 2.2856702538974936e+01 -3126 1 0.0 6.7891190291530101e+00 1.9856386796510773e+01 3.1239583224414218e+01 -1736 1 0.0 9.1232116717409024e+00 2.0482628720566517e+01 2.8427794168774522e+01 -1735 2 0.0 9.2931754117445120e+00 1.9630165799907033e+01 2.8877702960602008e+01 -4003 2 0.0 7.4497265202741803e+00 2.0463775440295926e+01 3.2715478583515846e+01 -1729 2 0.0 5.8249643436749778e+00 2.0784264947216045e+01 2.8337915658740148e+01 -1730 1 0.0 6.1701559491390414e+00 2.0220561435602331e+01 2.9140610785548251e+01 -3600 1 0.0 7.1463916735372202e+00 2.2905827105364402e+01 3.2568550301405892e+01 -4005 1 0.0 8.3732011282383709e+00 2.0115870289799844e+01 3.2895557023688369e+01 -1737 1 0.0 8.4473945869044353e+00 1.9564554321666886e+01 2.9382035386676812e+01 -8527 2 0.0 1.0331638259412795e+01 1.9474792965552062e+01 3.3058879433821403e+01 -8529 1 0.0 1.0808309645215020e+01 2.0279443431755350e+01 3.3102888901416691e+01 -3366 1 0.0 7.1420939591129970e+00 2.1735326865405224e+01 2.7649160405509971e+01 -6020 1 0.0 5.4716636996604207e+00 2.2969489379374284e+01 3.8628177407824779e+01 -8131 2 0.0 7.5152128099991016e+00 2.3273353623821098e+01 3.5719948053590230e+01 -8483 1 0.0 9.7313873423881496e+00 2.1786364749647230e+01 3.7689867949188212e+01 -4004 1 0.0 6.8434205391588749e+00 2.0073498469799954e+01 3.3403688737036148e+01 -8482 2 0.0 9.0241926229687408e+00 2.1307551176908380e+01 3.7256047690796976e+01 -8484 1 0.0 9.5618374555076606e+00 2.0713743408940630e+01 3.6681907772235050e+01 -6729 1 0.0 1.0561640277165701e+01 2.2843755730791198e+01 3.4072596638176606e+01 -8133 1 0.0 8.0006887549831713e+00 2.2593862554295928e+01 3.6213798487329314e+01 -1665 1 0.0 5.4588275212627337e+00 1.9813185703639022e+01 3.6597942810179532e+01 -5284 2 0.0 8.2867014749826939e+00 2.0002638696143354e+01 3.9938571834908402e+01 -8488 2 0.0 6.9121859892325803e+00 2.0555369453503499e+01 4.3687356875968746e+01 -6647 1 0.0 9.9253210013112518e+00 2.2747383130114788e+01 3.9497465137108094e+01 -6646 2 0.0 1.0788951654810621e+01 2.2396405764477059e+01 3.9112693116160472e+01 -6019 2 0.0 5.8744990176964667e+00 2.2539340590782977e+01 3.9405936084670316e+01 -5285 1 0.0 8.4303160205855328e+00 2.0107277143843678e+01 3.8976476909828904e+01 -6021 1 0.0 6.2114925567714039e+00 2.1641527110455240e+01 3.9047037647279964e+01 -8490 1 0.0 7.5191509076003920e+00 2.1251800349010193e+01 4.3982106090341162e+01 -8489 1 0.0 6.1346206420975919e+00 2.0887627069104354e+01 4.4068496841210390e+01 -2013 1 0.0 8.1963069768193471e+00 2.5259067017986673e+01 2.5687762715276032e+00 -2011 2 0.0 8.8264948651883071e+00 2.4537855785810141e+01 2.7916557387831555e+00 -4765 2 0.0 1.0960036058228534e+01 2.6270627129465126e+01 3.4777832373890289e+00 -2454 1 0.0 7.5169192945100729e+00 2.7086395332482152e+01 9.5651803122440571e-01 -2012 1 0.0 8.4306534080161804e+00 2.4171487314774367e+01 3.6057686438943612e+00 -949 2 0.0 7.2705983726371999e+00 2.3582672589421165e+01 4.9817057918407253e+00 -4767 1 0.0 1.0529372857586598e+01 2.7136587389001924e+01 3.4109445424206277e+00 -4766 1 0.0 1.0313577225890702e+01 2.5564787682776114e+01 3.3513096798114113e+00 -2452 2 0.0 7.4197033313840306e+00 2.7067804301955370e+01 1.8952625848809324e+00 -950 1 0.0 6.3833707749115129e+00 2.3898125939256719e+01 4.8353098836484456e+00 -1406 1 0.0 1.0723430718559591e+01 2.4772946782176174e+01 5.2362862786054576e+00 -951 1 0.0 7.6815686587887022e+00 2.3928508764053451e+01 5.8133319065937048e+00 -7390 2 0.0 8.6373780648208704e+00 2.6913084841859728e+01 9.4126958050512091e+00 -7391 1 0.0 9.5074917425031220e+00 2.7070360880695915e+01 9.8059341364233141e+00 -150 1 0.0 8.3084258728705613e+00 2.4148724732783435e+01 8.5946360365833758e+00 -7392 1 0.0 8.2752433078502659e+00 2.6220667309395409e+01 9.9781993577858934e+00 -3820 2 0.0 6.6171281701588356e+00 2.6995287741003036e+01 7.0611264279227770e+00 -148 2 0.0 8.5740964933909218e+00 2.3852303751511645e+01 7.7044442188189084e+00 -2701 2 0.0 7.8009402007346669e+00 2.4362999757540795e+01 1.0379928202155000e+01 -1407 1 0.0 1.0812805188057050e+01 2.5300498327334918e+01 6.6916421396125010e+00 -3822 1 0.0 5.9028604227527230e+00 2.6457668066002547e+01 7.3807156666167204e+00 -3821 1 0.0 7.1777241127656382e+00 2.7104588550001978e+01 7.8610061389358883e+00 -2702 1 0.0 8.6152926767638149e+00 2.4140467968223483e+01 1.0824428348741476e+01 -4666 2 0.0 9.9605909145882379e+00 2.4098085056890252e+01 1.2753247631667618e+01 -1448 1 0.0 7.5598212844243431e+00 2.4960717719755095e+01 1.3651577793537419e+01 -1758 1 0.0 5.8104795469748804e+00 2.6968624022396909e+01 1.2510623978544222e+01 -1449 1 0.0 8.2406056269345278e+00 2.5184137611148390e+01 1.5039332691703155e+01 -1447 2 0.0 7.6227269419545793e+00 2.5574993588203647e+01 1.4390559108185050e+01 -4668 1 0.0 9.4221499996887719e+00 2.3545533543692084e+01 1.3323253307060581e+01 -4220 1 0.0 1.0640403535846708e+01 2.5833733066499040e+01 1.3219922311852363e+01 -2703 1 0.0 7.1151959948242114e+00 2.4053247209880862e+01 1.0997116433431655e+01 -4394 1 0.0 6.0392769521440828e+00 2.5499803549917434e+01 1.5401773239283511e+01 -4667 1 0.0 1.0788828708373293e+01 2.3571813589689736e+01 1.2477895637971976e+01 -7082 1 0.0 1.0172774566526202e+01 2.6272901688002690e+01 1.6419725591277501e+01 -4318 2 0.0 1.0436368748728810e+01 2.5940715304055701e+01 1.9639128513482568e+01 -2277 1 0.0 6.4538166830378003e+00 2.5344121187450686e+01 1.9270626626914098e+01 -8422 2 0.0 8.1022490284624595e+00 2.7018719662766831e+01 2.0704867082636692e+01 -7083 1 0.0 9.5759695070892104e+00 2.5803750850569166e+01 1.7721583876778180e+01 -8423 1 0.0 7.3369678808676335e+00 2.6567258102176201e+01 2.1062074013915318e+01 -7081 2 0.0 9.4316704683571206e+00 2.5755509625156087e+01 1.6780255254168125e+01 -4320 1 0.0 9.6994462667845074e+00 2.6182943652000841e+01 2.0195254946129335e+01 -2276 1 0.0 5.5404759366949179e+00 2.5120731747206040e+01 1.8022121804369490e+01 -5998 2 0.0 5.4386674653198552e+00 2.5890796633220930e+01 2.1684132125410517e+01 -6959 1 0.0 9.6917469078663139e+00 2.3794107583948126e+01 1.7271084578778183e+01 -2275 2 0.0 5.6635793364422042e+00 2.4859328011321484e+01 1.8985177599583363e+01 -6260 1 0.0 1.0706517454704265e+01 2.4044800378137356e+01 2.0021654869100111e+01 -5999 1 0.0 5.3704959830280208e+00 2.4921686629333525e+01 2.1829834324606018e+01 -6261 1 0.0 1.0875354896495695e+01 2.3464725370886789e+01 2.1458651009991101e+01 -7032 1 0.0 8.0413931907538689e+00 2.6226898670222301e+01 2.7582781549328530e+01 -4880 1 0.0 8.6485673355001627e+00 2.4377085001039756e+01 2.5733695236807545e+01 -4881 1 0.0 8.9902624606039190e+00 2.4690107262354658e+01 2.4212428601998532e+01 -7030 2 0.0 8.1386333780301179e+00 2.5224742294619872e+01 2.7478328973410772e+01 -4879 2 0.0 8.9515722671425593e+00 2.3984241143872421e+01 2.4875719917347155e+01 -2961 1 0.0 9.8977726319713515e+00 2.6887379560753310e+01 2.5099887482079819e+01 -2959 2 0.0 9.3086654948949441e+00 2.6690447455098042e+01 2.4319070349800118e+01 -2960 1 0.0 8.4877116799436116e+00 2.7176175974737081e+01 2.4446962011601173e+01 -6979 2 0.0 1.0251015613757277e+01 2.5295111853592864e+01 2.9059530224708300e+01 -8016 1 0.0 6.3851011967126663e+00 2.5929784661732405e+01 3.0142448418447053e+01 -8014 2 0.0 7.1923602313263890e+00 2.5424418763479732e+01 3.0394365079885240e+01 -3356 1 0.0 1.0404450078928042e+01 2.6620728927504320e+01 3.0550689122220582e+01 -3599 1 0.0 6.8894429763741218e+00 2.4048577763995901e+01 3.1545753147084731e+01 -8015 1 0.0 7.5048276538780492e+00 2.5309717159650532e+01 2.9467018336390112e+01 -6980 1 0.0 1.0772431508019988e+01 2.4533009709715849e+01 2.9412722213525523e+01 -3598 2 0.0 6.6477330102739565e+00 2.3713808726572775e+01 3.2456410915762390e+01 -7031 1 0.0 9.0333536336221254e+00 2.5063243879223606e+01 2.7872977245088730e+01 -6981 1 0.0 1.0857488977134183e+01 2.5649897836504572e+01 2.8421421862396439e+01 -7789 2 0.0 6.1829738221420349e+00 2.6142596277565850e+01 3.4274210640924593e+01 -2741 1 0.0 8.2520127499435105e+00 2.5107865629507543e+01 3.6855396206130081e+01 -2622 1 0.0 9.7579390578021119e+00 2.5510196454468293e+01 3.4504963025872783e+01 -7791 1 0.0 6.5565754667509140e+00 2.6132601562019911e+01 3.5160108976438423e+01 -2742 1 0.0 8.4843902729908365e+00 2.6493544714759743e+01 3.6398572518229273e+01 -2740 2 0.0 7.8544959704636614e+00 2.5991386650032585e+01 3.6914663951334987e+01 -2620 2 0.0 9.2737747515798734e+00 2.4685709265464208e+01 3.4241646458551074e+01 -7790 1 0.0 6.2391020990943851e+00 2.5212774704606542e+01 3.3939901639718528e+01 -2621 1 0.0 8.7169149711764291e+00 2.4953824760945981e+01 3.3457201146868002e+01 -4229 1 0.0 5.9351991137546758e+00 2.3823972831903379e+01 3.6520130856663982e+01 -8132 1 0.0 8.1402335964160599e+00 2.3678596529601208e+01 3.5083601976610382e+01 -3078 1 0.0 1.1051849781117919e+01 2.7070223425826196e+01 3.6691784569929553e+01 -8031 1 0.0 7.8701433250492130e+00 2.5994267065784037e+01 3.9838647065488416e+01 -1951 2 0.0 8.2257498747611457e+00 2.3918122127154973e+01 4.0008186873065384e+01 -1953 1 0.0 7.4305827851542778e+00 2.3445392183612750e+01 3.9717866783184903e+01 -8029 2 0.0 7.7755451187181546e+00 2.6966211734428470e+01 4.0009934147110243e+01 -8030 1 0.0 7.0113168785510824e+00 2.7078681315887902e+01 4.0574867726894624e+01 -1952 1 0.0 8.1987069214111443e+00 2.3944400043188061e+01 4.0983246803403958e+01 -5605 2 0.0 8.3855442518797894e+00 2.7090188651203054e+01 4.3571477544029364e+01 -1300 2 0.0 5.5996538855340878e+00 2.6888545948070153e+01 4.1870274975705811e+01 -5607 1 0.0 7.6742718268078267e+00 2.6426055867638585e+01 4.3273079979714055e+01 -7228 2 0.0 9.5319288206577397e+00 2.9219791827580110e+01 2.7859955574356321e+00 -4780 2 0.0 6.8075143430974157e+00 2.8488629810445090e+01 4.3500962653258020e+00 -4519 2 0.0 7.9770959874581262e+00 3.1039269362676734e+01 5.0181099858872500e+00 -7229 1 0.0 1.0265827649156654e+01 2.9111258988476663e+01 2.0493677727385613e+00 -5889 1 0.0 9.9712799730454442e+00 2.8996979266819711e+01 4.5909444502538985e+00 -7230 1 0.0 8.8387346571719867e+00 2.8491719806263283e+01 2.5738321737264043e+00 -4781 1 0.0 7.3672298572133652e+00 2.9201705393615189e+01 4.8136851930421720e+00 -4782 1 0.0 6.6425865921892822e+00 2.7787317082897900e+01 4.9606638539874073e+00 -2453 1 0.0 6.7345948861328928e+00 2.7700762845738794e+01 2.0476090987689664e+00 -1930 2 0.0 5.6893001942239811e+00 2.9074351368982299e+01 1.0430405227048123e+01 -1932 1 0.0 6.4778295883559585e+00 2.9642620426007792e+01 1.0175696852391191e+01 -5887 2 0.0 1.0273428043374139e+01 2.8954427431051460e+01 5.5828838477232186e+00 -7049 1 0.0 1.0678846052548261e+01 3.0886370251774441e+01 5.7691893305415087e+00 -2280 1 0.0 8.8201560803442103e+00 2.8685151034247845e+01 8.5895117926811775e+00 -2278 2 0.0 9.2579403070100348e+00 2.9558001321738960e+01 8.2084653179771454e+00 -2279 1 0.0 9.3629632822879465e+00 2.9325462330224930e+01 7.2811486572434223e+00 -5901 1 0.0 8.4210776572551680e+00 3.1090402463794380e+01 9.1347828949940411e+00 -8613 1 0.0 6.8122773983798748e+00 3.0554525993823841e+01 1.5058293097839512e+01 -6351 1 0.0 7.4225749571123085e+00 2.7370795769672323e+01 1.4283533987873549e+01 -6350 1 0.0 7.9463932987356589e+00 2.8488542497468217e+01 1.3325860801648377e+01 -5651 1 0.0 1.0418675293932491e+01 3.0854721908817918e+01 1.2392418389910542e+01 -6349 2 0.0 7.1850559738279181e+00 2.8227838520775069e+01 1.3841436785870661e+01 -5650 2 0.0 1.0972481818159766e+01 3.0346935301466861e+01 1.1821491972859782e+01 -6800 1 0.0 5.4369599501668517e+00 3.0936250943681408e+01 1.3605268275341309e+01 -8382 1 0.0 1.0877507777360083e+01 2.7339787421256730e+01 1.1623737349511639e+01 -8381 1 0.0 1.1003749474777388e+01 2.8696378445056538e+01 1.0950123122081596e+01 -393 1 0.0 9.2360640542380441e+00 2.9211101498849516e+01 1.7621039014438391e+01 -392 1 0.0 1.0524522135423938e+01 2.8658975219939759e+01 1.6944330956928876e+01 -6565 2 0.0 8.9010162008516538e+00 3.0941176443886185e+01 2.0490747345870695e+01 -6200 1 0.0 7.9024355308975380e+00 2.9598890783293708e+01 1.9630902915031424e+01 -7519 2 0.0 5.4466124066141344e+00 3.0049029138149773e+01 1.6524053782962252e+01 -6201 1 0.0 6.3846582296919170e+00 2.9287001066139918e+01 1.9435975923231801e+01 -7520 1 0.0 6.0467900362406679e+00 2.9798218325637542e+01 1.7284656996150364e+01 -6199 2 0.0 7.2979383867260399e+00 2.9123534411879376e+01 1.9038610274419632e+01 -391 2 0.0 1.0236067091046436e+01 2.9303925098839787e+01 1.7639771144434324e+01 -8424 1 0.0 7.7483274646543574e+00 2.7658438655200840e+01 2.0026917759624080e+01 -8316 1 0.0 1.1060243663423028e+01 3.0715364410021657e+01 1.6440989417071144e+01 -6566 1 0.0 9.8086351743221059e+00 3.1215391703811715e+01 2.0234033250465899e+01 -7077 1 0.0 6.0608012405464713e+00 2.8701772026011206e+01 2.4503010275058930e+01 -7753 2 0.0 9.8855185762107958e+00 2.9383047238914799e+01 2.2854837255546098e+01 -7076 1 0.0 7.2321253763399156e+00 2.9577215163819115e+01 2.4663208344225840e+01 -7754 1 0.0 9.5392414588950114e+00 2.8654669808810020e+01 2.3439018085427112e+01 -4351 2 0.0 7.7983509967629754e+00 2.7905082527372219e+01 2.7466220050513499e+01 -4353 1 0.0 7.5812884906231615e+00 2.8112173583517581e+01 2.6546460650193342e+01 -7755 1 0.0 1.0150765451243332e+01 2.8984012734000842e+01 2.2044702935250399e+01 -7075 2 0.0 6.9531890547580648e+00 2.8674795862811280e+01 2.4893821773609730e+01 -3956 1 0.0 8.3937543045430445e+00 3.1088633741784420e+01 2.2996062977848290e+01 -5936 1 0.0 5.5770170079605279e+00 3.0150003446637083e+01 3.1445894476293372e+01 -3355 2 0.0 1.0281189778117929e+01 2.7425348208730160e+01 3.1095537013762875e+01 -4352 1 0.0 8.5269176519370049e+00 2.8503785733846147e+01 2.7771957041353215e+01 -7479 1 0.0 1.0498662406260111e+01 2.9895372196670024e+01 2.8732184949794160e+01 -7477 2 0.0 1.0021267353011320e+01 2.9053920473971289e+01 2.8580156299907376e+01 -8588 1 0.0 5.9698863909135218e+00 2.7341971468682456e+01 2.8460268773436852e+01 -5935 2 0.0 5.4470056634097075e+00 3.1041517781346705e+01 3.1144448975966124e+01 -7478 1 0.0 1.0204525534884496e+01 2.8548919998093609e+01 2.9444420876377553e+01 -2578 2 0.0 6.7176515167729054e+00 2.9895830926921775e+01 3.5182803150143457e+01 -2579 1 0.0 7.6481962812450863e+00 3.0030886775418772e+01 3.5147507484454991e+01 -5721 1 0.0 1.0164881362999425e+01 2.9666509116123439e+01 3.5650868466783166e+01 -2580 1 0.0 6.4272574042835213e+00 2.9462565968785068e+01 3.6022406372316240e+01 -5720 1 0.0 9.8408345370992496e+00 3.1096823370337376e+01 3.5050435533134504e+01 -5719 2 0.0 9.5248951535969120e+00 3.0332969778846461e+01 3.5673624400262739e+01 -6403 2 0.0 8.4956605050738894e+00 3.0972837780615862e+01 3.8220583508973959e+01 -370 2 0.0 5.8741187409030307e+00 2.8026132361155604e+01 3.7599769933931483e+01 -6405 1 0.0 8.9254009749127956e+00 3.0734014130708573e+01 3.7309127362501812e+01 -3076 2 0.0 1.0892814177858151e+01 2.7316363286657133e+01 3.5798322823772040e+01 -2429 1 0.0 6.6645649805104181e+00 3.1065355223697271e+01 3.8147270319161066e+01 -2428 2 0.0 5.7254318917508504e+00 3.0945655026403539e+01 3.8346554815516072e+01 -372 1 0.0 6.6703059750163147e+00 2.7866883056795576e+01 3.8071984800718923e+01 -2903 1 0.0 5.5105688895700107e+00 2.8469853240022768e+01 3.3215511957885511e+01 -3744 1 0.0 1.0126994404467570e+01 2.9226792138498755e+01 4.0133918208631798e+01 -3743 1 0.0 8.8113867830413621e+00 2.8534457640609173e+01 4.0314110003901405e+01 -1965 1 0.0 8.7180180022335936e+00 3.0487780840697248e+01 4.1763304228000024e+01 -3742 2 0.0 9.2142402411003879e+00 2.9420715671514508e+01 4.0377004249528937e+01 -5606 1 0.0 8.3254870879779812e+00 2.7807421420583164e+01 4.2920056621170289e+01 -4108 2 0.0 1.0562265652339629e+01 3.1165258382042609e+01 4.4298129692575273e+01 -2430 1 0.0 5.6289605596522794e+00 3.1090962452216203e+01 3.9329335510686988e+01 -6404 1 0.0 8.7208423977153355e+00 3.0399183001364314e+01 3.8982861888316222e+01 -5402 1 0.0 9.5490681664789427e+00 3.1299287600063927e+01 2.4477963767933257e+00 -2080 2 0.0 6.9796021056795654e+00 3.3072783198686835e+01 1.9467064075278708e+00 -5401 2 0.0 9.6757250016967031e+00 3.2160354724628924e+01 2.0721739902240741e+00 -1585 2 0.0 9.3257578542080886e+00 3.4214795007432386e+01 4.1362901704736617e+00 -1587 1 0.0 8.3544886071081290e+00 3.4079054736750926e+01 3.9173626521012146e+00 -1586 1 0.0 9.8301045433948566e+00 3.3538340601750249e+01 3.5878221310584082e+00 -5403 1 0.0 8.7362341597852957e+00 3.2383020746631949e+01 1.8771184084897730e+00 -8350 2 0.0 6.5293908551856799e+00 3.4306550291090709e+01 4.1805177869251962e+00 -4109 1 0.0 1.0539151583309138e+01 3.1793892323523245e+01 3.8496810427883688e-01 -2081 1 0.0 6.7210887625739186e+00 3.3524566403964769e+01 1.0673458837834460e+00 -5593 2 0.0 6.7126221510891151e+00 3.5115309646016009e+01 2.9128609914775538e-01 -2082 1 0.0 6.4015958903419570e+00 3.2344335961949767e+01 2.0469282011246803e+00 -8351 1 0.0 6.0144741229851713e+00 3.3567227674246425e+01 3.7585716990788445e+00 -8352 1 0.0 5.8761017692076809e+00 3.5038257679568694e+01 4.2483834869855457e+00 -4521 1 0.0 7.3817201448658754e+00 3.1239940325949370e+01 4.2494853648944586e+00 -5899 2 0.0 7.9741318112020405e+00 3.1331295211846935e+01 1.0008952711983289e+01 -8425 2 0.0 7.2622521541198406e+00 3.3092873729715812e+01 6.7196386588128396e+00 -8427 1 0.0 7.1358616595945499e+00 3.3676117767217697e+01 5.9091213127685958e+00 -7048 2 0.0 1.0702917265402556e+01 3.1834661230492216e+01 5.8317002533224169e+00 -7050 1 0.0 9.8446930146336094e+00 3.2145078479676783e+01 5.5385675931740863e+00 -5969 1 0.0 7.0916273190371681e+00 3.4954176340922231e+01 9.6172003056788125e+00 -8426 1 0.0 6.3570832744436077e+00 3.2898502071055567e+01 7.0436731218647388e+00 -5970 1 0.0 7.3886984107046851e+00 3.4439034724559953e+01 8.1974377785416443e+00 -5900 1 0.0 7.2795966563899377e+00 3.1985274051006066e+01 9.9291499239880618e+00 -4520 1 0.0 7.8086705130748069e+00 3.1786447633256323e+01 5.7163196498504556e+00 -4948 2 0.0 6.8285817104060653e+00 3.3898533349440292e+01 1.1176942923111644e+01 -8373 1 0.0 8.4304528015496825e+00 3.2423867562044705e+01 1.5881179929651935e+01 -8371 2 0.0 8.8438338648560890e+00 3.3177101029497500e+01 1.6416882925285034e+01 -8372 1 0.0 8.7268812137041412e+00 3.3837204798344871e+01 1.5729287253687399e+01 -4695 1 0.0 8.8931034698399056e+00 3.2792277333814383e+01 1.2458742644018459e+01 -4949 1 0.0 7.3121392591674912e+00 3.4668562887507512e+01 1.1658132032548288e+01 -2038 2 0.0 1.0729189748835038e+01 3.4080997576123842e+01 1.4003201274169262e+01 -4950 1 0.0 5.9262241027960014e+00 3.3991774114177673e+01 1.1444001853592143e+01 -6147 1 0.0 5.9883884732800290e+00 3.2948629859476448e+01 1.4917877229380164e+01 -8611 2 0.0 7.0501110897800574e+00 3.1511158084233031e+01 1.4798768028005531e+01 -4693 2 0.0 8.7809879417912207e+00 3.1818701094616294e+01 1.2653424231264072e+01 -4694 1 0.0 8.4193654125283377e+00 3.1503168861200660e+01 1.1796799649454643e+01 -8612 1 0.0 7.6311224402692712e+00 3.1549523839125172e+01 1.3933882851893122e+01 -6567 1 0.0 8.2821294240098915e+00 3.1611093607524580e+01 2.0160061898868001e+01 -3835 2 0.0 5.7566191530869837e+00 3.4184620435014835e+01 2.0937172030817205e+01 -6684 1 0.0 8.1889294810862143e+00 3.3240195004396291e+01 1.8203082041350786e+01 -6683 1 0.0 6.8847000925948674e+00 3.3573491117327592e+01 1.8984155383264344e+01 -6682 2 0.0 7.8026317056243837e+00 3.3366961203962461e+01 1.9133988283973927e+01 -1408 2 0.0 1.0211732242875941e+01 3.4980848040165540e+01 1.9804194832615210e+01 -1409 1 0.0 9.3615296650754232e+00 3.4598178581431988e+01 1.9474176005979050e+01 -3837 1 0.0 5.9478333827027612e+00 3.5108687124014892e+01 2.0599837799309228e+01 -3957 1 0.0 7.1142528044357141e+00 3.1817858370849663e+01 2.3512318345616546e+01 -3811 2 0.0 5.7869836117361535e+00 3.2199138275315327e+01 2.6307531945039564e+01 -1028 1 0.0 1.0659772023042011e+01 3.2759311204689375e+01 2.5803267650421862e+01 -3813 1 0.0 6.0380740253874192e+00 3.1782104083888193e+01 2.5436645174134458e+01 -2657 1 0.0 5.7483484719200755e+00 3.3638322124363455e+01 2.3025819066356991e+01 -3955 2 0.0 7.8509648675714292e+00 3.1255148330834896e+01 2.3783321394427322e+01 -3575 1 0.0 8.8429688038727452e+00 3.3068255124687347e+01 2.4546420020174182e+01 -3576 1 0.0 8.9824635195372959e+00 3.4446551602869292e+01 2.5378680678734973e+01 -3574 2 0.0 9.4916876646352755e+00 3.3674931581765080e+01 2.5019186774260419e+01 -3812 1 0.0 5.6976103571906096e+00 3.1503745294235543e+01 2.7010283198485634e+01 -4204 2 0.0 7.3732539709750249e+00 3.2835082838509145e+01 3.2279957120819148e+01 -4206 1 0.0 7.0750009744924141e+00 3.3637705539382040e+01 3.1813835357892668e+01 -8572 2 0.0 8.3038727000602286e+00 3.3665344138962340e+01 2.8486837856720079e+01 -8573 1 0.0 7.7150790518663381e+00 3.4281568287898949e+01 2.9029444778695545e+01 -2887 2 0.0 9.8974177718341743e+00 3.3595850730602699e+01 3.0679289704660953e+01 -2888 1 0.0 9.5226206326059746e+00 3.3406452052326095e+01 3.1568666576698249e+01 -2889 1 0.0 9.1909538763250183e+00 3.3550677726726803e+01 2.9964375332628833e+01 -8574 1 0.0 7.5724907436796096e+00 3.2981920638792239e+01 2.8345265420640370e+01 -9 1 0.0 6.0727644633686815e+00 3.5115701638460799e+01 3.1316716627140625e+01 -5937 1 0.0 6.0124963424653650e+00 3.1608726294912163e+01 3.1686467723645674e+01 -3636 1 0.0 1.0980442954645705e+01 3.2160016589389343e+01 2.9976263346861355e+01 -7 2 0.0 5.5580271034258812e+00 3.5002802380784530e+01 3.2179628710886064e+01 -811 2 0.0 9.8808143128867378e+00 3.4704127001655358e+01 3.3579710833733586e+01 -813 1 0.0 9.2971726113643225e+00 3.5103820039153895e+01 3.4306500966328770e+01 -7869 1 0.0 6.3923359704649139e+00 3.2707338032585312e+01 3.5668596531120656e+01 -8610 1 0.0 8.9788783485065586e+00 3.2621964406212392e+01 3.8351706690041354e+01 -8608 2 0.0 9.3897875113105354e+00 3.3498412272271239e+01 3.8408199213505895e+01 -8609 1 0.0 1.0304346586240648e+01 3.3433527715383619e+01 3.7992355429844295e+01 -7867 2 0.0 6.4121945742500595e+00 3.3451830999796677e+01 3.5038849160175587e+01 -7868 1 0.0 5.4577779758024292e+00 3.3521733004397468e+01 3.4755079411556366e+01 -2265 1 0.0 1.0308832293974623e+01 3.3061413191449518e+01 3.4220586657603334e+01 -2263 2 0.0 1.0525972429333672e+01 3.2113248582655764e+01 3.4177469255347475e+01 -4205 1 0.0 7.2402476113053291e+00 3.3033378366003603e+01 3.3278696477111609e+01 -7913 1 0.0 1.0631867166046870e+01 3.4386199885561233e+01 4.2124689146925149e+01 -5799 1 0.0 9.1547456509061202e+00 3.3642536631358468e+01 4.0251799506337207e+01 -3830 1 0.0 5.8080557728174966e+00 3.2931945680683995e+01 4.2434926044801642e+01 -1963 2 0.0 8.4640996490520681e+00 3.1269574792371966e+01 4.2340277687506173e+01 -5797 2 0.0 9.0114536043717859e+00 3.3653562119967773e+01 4.1248509459983410e+01 -5798 1 0.0 8.8226646596835412e+00 3.2729903826238328e+01 4.1609998497556617e+01 -3829 2 0.0 5.8313363787353012e+00 3.1999100148207610e+01 4.2782069210454239e+01 -3831 1 0.0 6.8003785867050386e+00 3.1713523237925990e+01 4.2708630649149370e+01 -1964 1 0.0 8.9998310455541244e+00 3.1252317058525705e+01 4.3162018536137751e+01 -5594 1 0.0 7.3516005123309087e+00 3.5559310257714365e+01 9.0118579819498512e-01 -1716 1 0.0 8.7271407327421802e+00 3.5309425963657830e+01 2.5340383539622300e+00 -7709 1 0.0 7.2760070889055708e+00 3.8466317739401958e+01 3.1622148037158326e+00 -1051 2 0.0 9.8844594929285101e+00 3.9030502018740982e+01 4.9658582126176087e+00 -1715 1 0.0 9.5701276175519716e+00 3.5780102761996964e+01 1.3274553644428029e+00 -7708 2 0.0 8.2055488523133810e+00 3.8576015222181276e+01 2.9436506660841197e+00 -7710 1 0.0 8.3655355180635738e+00 3.7782823310235692e+01 2.4147731496804536e+00 -1714 2 0.0 8.7771949517862637e+00 3.6005772771127830e+01 1.8033264624677052e+00 -1053 1 0.0 9.2776449466121829e+00 3.8782250349318844e+01 4.2575792285777867e+00 -5864 1 0.0 8.3164723607539983e+00 3.8077397297317887e+01 9.7549372558343173e+00 -8554 2 0.0 7.2865239231234691e+00 3.8159601244782095e+01 8.0007710792000832e+00 -8555 1 0.0 8.1628151916474003e+00 3.8224133918507270e+01 7.5926975948382323e+00 -8556 1 0.0 7.0143917717510931e+00 3.7232232500032083e+01 8.1258512218117662e+00 -6943 2 0.0 9.9367967702004076e+00 3.5238248693354670e+01 9.2428141748078758e+00 -5863 2 0.0 8.5114037058381644e+00 3.8261788614047560e+01 1.0692079967141716e+01 -4134 1 0.0 9.8764730967662420e+00 3.5367739055413558e+01 5.7431917725930006e+00 -4132 2 0.0 1.0497803756738957e+01 3.5697194133234071e+01 6.3417588146288697e+00 -648 1 0.0 1.0813767563921422e+01 3.8430434213412425e+01 8.2785838490577301e+00 -6945 1 0.0 1.0095219465077594e+01 3.5653283664864915e+01 8.3575634552902933e+00 -5968 2 0.0 7.1636079677343032e+00 3.5247097988792859e+01 8.7017081594635268e+00 -647 1 0.0 1.0054319964730617e+01 3.8833450627024632e+01 6.9122685437328961e+00 -6944 1 0.0 8.9449547198796626e+00 3.5212115533957565e+01 9.2868441047859314e+00 -4729 2 0.0 7.5045511302425485e+00 3.8084538302589756e+01 1.4681447857105866e+01 -5702 1 0.0 6.7243359320257969e+00 3.6883671418454810e+01 1.5446341372278161e+01 -5444 1 0.0 7.8933088246293757e+00 3.6331686238596411e+01 1.3387491631778062e+01 -5648 1 0.0 1.0402287324562073e+01 3.7483302226778328e+01 1.5337764769679437e+01 -4731 1 0.0 7.9956405253783380e+00 3.8577868304463244e+01 1.5416957990889593e+01 -5443 2 0.0 8.4288113841264440e+00 3.5803303350443116e+01 1.2720812135733015e+01 -5701 2 0.0 6.9801212389587546e+00 3.5967686870823762e+01 1.5874850361412928e+01 -8335 2 0.0 5.7925888627402111e+00 3.9090235040619490e+01 1.0975469402583924e+01 -5445 1 0.0 9.0043418264591946e+00 3.5223133474928019e+01 1.3292671212482068e+01 -4730 1 0.0 7.1067593928892805e+00 3.8833081446281447e+01 1.4148725736475027e+01 -5647 2 0.0 1.0711679664778499e+01 3.7658614425655571e+01 1.4413079507723090e+01 -5649 1 0.0 1.0024005402088129e+01 3.8123516384451918e+01 1.3932998572560930e+01 -5865 1 0.0 8.4231353684103567e+00 3.7409011561707310e+01 1.1147918664754972e+01 -8277 1 0.0 1.0156523377973953e+01 3.8734261661369395e+01 1.1222488495415931e+01 -5703 1 0.0 6.2804820313382752e+00 3.5390220727010352e+01 1.5587835051943252e+01 -8275 2 0.0 1.1064975203094535e+01 3.9084318073323487e+01 1.1414451965184533e+01 -8336 1 0.0 6.7635639139542905e+00 3.9114330245783222e+01 1.1015165457316206e+01 -5943 1 0.0 5.6162636068654459e+00 3.8470805479903852e+01 1.7341363731394573e+01 -7160 1 0.0 7.0923882687743873e+00 3.7270475995051484e+01 2.0259415075602849e+01 -5942 1 0.0 6.0323246192731572e+00 3.6975944680710008e+01 1.7084920192497673e+01 -8472 1 0.0 8.2748997557566355e+00 3.9040775965725551e+01 1.9958056618148650e+01 -5066 1 0.0 9.5350597272112658e+00 3.6934285340499237e+01 2.0498327248271508e+01 -7161 1 0.0 5.9165439611988466e+00 3.7073649645609997e+01 1.9254293206463128e+01 -8089 2 0.0 9.6127846750802188e+00 3.6446194776152595e+01 1.6823125690314555e+01 -5065 2 0.0 8.8391807195617638e+00 3.7468402733170869e+01 2.0894592250386882e+01 -5067 1 0.0 9.0939305889160718e+00 3.7943375457473572e+01 2.1726639128511820e+01 -7159 2 0.0 6.1361196700519569e+00 3.7073733047643799e+01 2.0211408783948162e+01 -8090 1 0.0 1.0033212446851238e+01 3.5597017981822304e+01 1.7170153958781420e+01 -1410 1 0.0 1.0724971990245610e+01 3.5270730386278956e+01 1.9008712619661708e+01 -8091 1 0.0 8.7923812593965867e+00 3.6118622735667785e+01 1.6452389068662878e+01 -6377 1 0.0 9.5069543754843746e+00 3.6533921295970984e+01 2.6611699937991617e+01 -6378 1 0.0 8.3443843511818940e+00 3.5546526311769931e+01 2.7015226966016591e+01 -6376 2 0.0 8.6593689247151655e+00 3.6035104924124198e+01 2.6240369788497702e+01 -7626 1 0.0 1.0845473005573300e+01 3.8533654949883022e+01 2.6297105698554883e+01 -8442 1 0.0 6.7854851487773207e+00 3.8213376376058115e+01 2.5958842986112984e+01 -7473 1 0.0 6.7897990378965343e+00 3.6282170609050937e+01 2.2495854981625314e+01 -5878 2 0.0 1.1065089846772894e+01 3.6986652477221924e+01 2.7217655247431289e+01 -7471 2 0.0 6.4759109010816500e+00 3.6598881503495356e+01 2.3343534774733630e+01 -5956 2 0.0 8.8613655817936898e+00 3.8513133948624457e+01 2.3544987192675514e+01 -7472 1 0.0 7.3073481746036819e+00 3.6806829185715245e+01 2.3750403486473644e+01 -5958 1 0.0 9.2205042094875527e+00 3.8650971825997694e+01 2.4435517624837651e+01 -8440 2 0.0 6.3626345981764176e+00 3.9104369779797949e+01 2.5865316551058026e+01 -512 1 0.0 1.0452810547662233e+01 3.7400810197389298e+01 3.2324997138657409e+01 -4946 1 0.0 7.0038031880883223e+00 3.6450154634586497e+01 2.9701342218084541e+01 -3925 2 0.0 1.0446845731857955e+01 3.6513857690327903e+01 3.0207229806113915e+01 -6631 2 0.0 7.5373447601380157e+00 3.8030947465541999e+01 3.0453047467556594e+01 -5880 1 0.0 1.0817049375752042e+01 3.6884342859421068e+01 2.8172170883162590e+01 -6632 1 0.0 8.5287650187641102e+00 3.8028208634080670e+01 3.0518288085495993e+01 -6633 1 0.0 7.1929032067331669e+00 3.8549740626703347e+01 3.1261721237801325e+01 -511 2 0.0 1.0297469570992657e+01 3.8071342458932826e+01 3.2995783558263128e+01 -4945 2 0.0 6.7296588957000418e+00 3.5499027028130463e+01 2.9727803335235514e+01 -4947 1 0.0 5.8363920006487007e+00 3.5396971808227462e+01 2.9284401167438848e+01 -3927 1 0.0 1.0178916811443521e+01 3.5585121626082021e+01 3.0468578498578808e+01 -8584 2 0.0 6.1975256001462169e+00 3.7347024558535551e+01 3.8597445627540878e+01 -351 1 0.0 7.8799997309236662e+00 3.6465104958189265e+01 3.8217117022639727e+01 -350 1 0.0 8.8405046753902017e+00 3.5344698582464645e+01 3.8448433217520900e+01 -147 1 0.0 1.0312229678684124e+01 3.7654752169325462e+01 3.8141287544305115e+01 -5500 2 0.0 5.8368771036911395e+00 3.7347169579517740e+01 3.3662420033377430e+01 -349 2 0.0 8.7875906515422049e+00 3.6201654598138568e+01 3.8044005905544196e+01 -2972 1 0.0 8.7114335243269352e+00 3.6442179832377747e+01 3.6243421142855283e+01 -2971 2 0.0 8.6433568995898078e+00 3.6667354659811473e+01 3.5310260294371830e+01 -2973 1 0.0 7.7358813430607061e+00 3.7003331414085835e+01 3.5177205843868535e+01 -5501 1 0.0 5.6782342612707062e+00 3.6457922303513790e+01 3.3206189965585722e+01 -513 1 0.0 9.6736982681592387e+00 3.7704431271948202e+01 3.3717631747192755e+01 -8586 1 0.0 5.8014159413741462e+00 3.7626880140038530e+01 3.7716937552600115e+01 -812 1 0.0 1.0407396243717548e+01 3.5456829121363434e+01 3.3389697931775189e+01 -5762 1 0.0 5.8390440859089621e+00 3.5262369114320776e+01 4.2175908516079005e+01 -7979 1 0.0 7.6622802630909659e+00 3.6947519132427303e+01 4.2231452930248679e+01 -4179 1 0.0 6.1945726122363913e+00 3.8716207531250078e+01 4.3026252799628068e+01 -7199 1 0.0 1.1008958996309536e+01 3.6792650457392426e+01 4.1403863446774494e+01 -7978 2 0.0 7.3841662200934230e+00 3.5985966052860960e+01 4.2457877334887741e+01 -146 1 0.0 1.1030202701458437e+01 3.8098638628526764e+01 3.9443898965165886e+01 -7198 2 0.0 1.0813731285127563e+01 3.7730054243986409e+01 4.1188805494572676e+01 -7200 1 0.0 1.0727349437447304e+01 3.8209282698505234e+01 4.2019266939311080e+01 -7980 1 0.0 8.0611226515076471e+00 3.5438740034674495e+01 4.1988150241897387e+01 -8585 1 0.0 6.4035970509846090e+00 3.8219187874124970e+01 3.8941987498968544e+01 -5595 1 0.0 7.0318081891879238e+00 3.5354750762344622e+01 4.4105118862833223e+01 -2271 1 0.0 1.0094617419297775e+01 3.8846470594185789e+01 4.4119910700811772e+01 -2269 2 0.0 1.1007050963616049e+01 3.8880166561914130e+01 4.3777365669192903e+01 -360 1 0.0 8.4013536231959431e+00 3.9787189189615773e+01 1.1516501732068887e+00 -4697 1 0.0 6.4458906013524269e+00 4.1872586644802801e+01 1.8071357320442858e+00 -4698 1 0.0 5.9613264998932172e+00 4.1555326479214877e+01 3.1680878940724786e+00 -4696 2 0.0 5.6826305579808585e+00 4.1461809612081233e+01 2.2553768325969603e+00 -358 2 0.0 8.5799468460124526e+00 4.0184589451212737e+01 2.8426375643078605e-01 -359 1 0.0 8.7291634587533142e+00 4.1067517488483197e+01 5.3705278831465619e-01 -8452 2 0.0 8.0993862160609122e+00 4.3054113590443180e+01 2.8844694919503500e-01 -1567 2 0.0 9.1183549963898365e+00 4.2154579021814058e+01 4.8251627002940287e+00 -7038 1 0.0 7.3218039246749287e+00 4.2254254344031771e+01 5.0269802219600335e+00 -1052 1 0.0 1.0700166967137417e+01 3.9288437606547049e+01 4.4697004262275701e+00 -7036 2 0.0 6.4439192519595077e+00 4.1879307400822121e+01 5.2260359164886951e+00 -1569 1 0.0 9.9766477125126336e+00 4.2558330493953100e+01 4.7063658891019458e+00 -8454 1 0.0 7.2472376105968284e+00 4.2909145263711252e+01 -1.8602615904795414e-01 -5973 1 0.0 6.9683551076137400e+00 4.0108076400233507e+01 7.7237925951808215e+00 -5971 2 0.0 6.8030102553498226e+00 4.1094323470284507e+01 7.8998703083826260e+00 -5559 1 0.0 9.4008597482909764e+00 4.0784535093533783e+01 1.0309714710980108e+01 -2445 1 0.0 5.7563375141540218e+00 4.2473267837136817e+01 9.3172087601890592e+00 -5557 2 0.0 9.1742950195113266e+00 4.1671246284037721e+01 1.0091276623476093e+01 -5558 1 0.0 8.6618213974140303e+00 4.1628949411718658e+01 9.3037420285524828e+00 -7037 1 0.0 5.8047796338402424e+00 4.2618538215460248e+01 5.3344073040177671e+00 -5972 1 0.0 6.5540525448634277e+00 4.1490872130302144e+01 6.9813445564834327e+00 -2444 1 0.0 6.8795399653505473e+00 4.2631022476510438e+01 1.0201657701670459e+01 -646 2 0.0 1.0236268279824152e+01 3.9162014328196008e+01 7.8312515501714088e+00 -1568 1 0.0 9.3635193799239449e+00 4.1326157578394309e+01 5.2763324744712818e+00 -8337 1 0.0 5.5403883920576327e+00 3.9682578135057895e+01 1.0268926226893065e+01 -5946 1 0.0 1.0928638786221978e+01 4.0656189905870107e+01 1.2893651640841373e+01 -3228 1 0.0 8.3462321106680744e+00 4.0547932642670723e+01 1.6286733980311599e+01 -4802 1 0.0 6.9444992664319507e+00 4.1274516277073339e+01 1.3699533858256965e+01 -2056 2 0.0 8.4506124642655998e+00 4.2633700911165292e+01 1.3789488861179585e+01 -4803 1 0.0 5.6371075493157496e+00 4.0510445218642310e+01 1.3214560856225150e+01 -4801 2 0.0 6.4107695653820755e+00 4.0501584787807630e+01 1.3823778529724063e+01 -2058 1 0.0 9.3006916486967324e+00 4.2235395982644619e+01 1.3601385157010116e+01 -3226 2 0.0 8.8573486121483747e+00 3.9687845490654873e+01 1.6311785445204457e+01 -6236 1 0.0 6.8437154260696271e+00 4.0925644011476052e+01 2.0188104833793467e+01 -6237 1 0.0 6.4750852476149872e+00 4.1354308125614139e+01 2.1720962695849465e+01 -6235 2 0.0 6.2086220351773322e+00 4.1440826105146655e+01 2.0743548672452771e+01 -3227 1 0.0 8.7185746135203015e+00 3.9447536686511917e+01 1.7305185824465877e+01 -47 1 0.0 1.0845314388978167e+01 4.1817803096063372e+01 1.9993310943294631e+01 -46 2 0.0 1.0967596708319508e+01 4.0824655073464641e+01 1.9817823365427060e+01 -8471 1 0.0 8.8038865444204610e+00 4.0393284496222279e+01 1.9350232548737321e+01 -8470 2 0.0 8.1335638164963875e+00 3.9732510684186721e+01 1.9263138865440332e+01 -7576 2 0.0 6.8564806284094164e+00 4.0465610640490638e+01 2.3475593417650686e+01 -7577 1 0.0 7.3179718734197552e+00 4.1087247520480986e+01 2.4121484071708878e+01 -1234 2 0.0 8.3658270388294955e+00 4.2582364220369641e+01 2.4922034078597914e+01 -1235 1 0.0 8.5790032142746444e+00 4.2061703851546980e+01 2.5723817292482842e+01 -7578 1 0.0 6.1192008845664088e+00 4.0058159596227831e+01 2.4059531384192564e+01 -7624 2 0.0 1.0526528643249469e+01 3.9359771881523308e+01 2.5868209999079614e+01 -8441 1 0.0 6.3380423265573445e+00 3.9544674593680689e+01 2.6724870481310230e+01 -7625 1 0.0 1.0005179956294189e+01 3.9859589144512221e+01 2.6534438488297635e+01 -6227 1 0.0 1.0597653414381035e+01 3.9386406565840552e+01 2.2771604798158922e+01 -8071 2 0.0 9.1511294609999840e+00 4.1277850686588778e+01 2.7296712250963566e+01 -5957 1 0.0 8.0731624749196005e+00 3.9184530168722077e+01 2.3415678599096406e+01 -1236 1 0.0 9.2438026002471965e+00 4.2920603038257269e+01 2.4535977286363035e+01 -8073 1 0.0 9.6907994556715344e+00 4.1832586078994602e+01 2.7888871818948104e+01 -781 2 0.0 1.0214463715030803e+01 4.0389029137529278e+01 3.0639465851479738e+01 -783 1 0.0 1.0173424722000881e+01 3.9958679849079665e+01 3.1511300814604390e+01 -1615 2 0.0 6.4316468927507158e+00 3.9893293586913899e+01 3.2271825976783418e+01 -1180 2 0.0 1.0425930689452981e+01 4.2551913355674344e+01 3.2963538909084846e+01 -1182 1 0.0 1.0418390162093790e+01 4.2014959728315070e+01 3.2094211355572426e+01 -494 1 0.0 6.2892625137173646e+00 4.0857215121812764e+01 2.9154040478118919e+01 -1617 1 0.0 7.0197947428270542e+00 4.0420052383224586e+01 3.2840633519275357e+01 -495 1 0.0 6.9045402408442564e+00 3.9450791719214969e+01 2.8886058409262237e+01 -493 2 0.0 6.7803803809894614e+00 4.0307790865918292e+01 2.8491438388123200e+01 -4888 2 0.0 7.3653269864188795e+00 4.2835289832573821e+01 3.2345123316766418e+01 -8333 1 0.0 5.6877828764914513e+00 4.1019658104019797e+01 3.1283852093075012e+01 -8072 1 0.0 8.3808824260054031e+00 4.1037532798476271e+01 2.7840754533130305e+01 -1616 1 0.0 5.9446748967528880e+00 3.9242862080897055e+01 3.2851817549514863e+01 -1507 2 0.0 7.6706920008250741e+00 4.1477986187022857e+01 3.8166614892757437e+01 -4901 1 0.0 9.3528083751396700e+00 4.0656877327110635e+01 3.5449532757348038e+01 -4900 2 0.0 9.1102543263300042e+00 4.0667063419581083e+01 3.4499212061416600e+01 -1508 1 0.0 7.4506137138657618e+00 4.2432455165573579e+01 3.8167868624530925e+01 -8148 1 0.0 9.1603194992662154e+00 4.0781765193407296e+01 3.7474936661180791e+01 -128 1 0.0 5.9081387050289553e+00 4.1495460675457622e+01 3.4873068392870124e+01 -129 1 0.0 6.6842906625295919e+00 4.1078669016966451e+01 3.6258113163920157e+01 -8146 2 0.0 9.9726800896507726e+00 4.0407930896214843e+01 3.7056643582129794e+01 -8147 1 0.0 1.0379329344365503e+01 3.9661538079203680e+01 3.7623953104252209e+01 -127 2 0.0 6.5021309333269084e+00 4.0821542491711050e+01 3.5321224374331564e+01 -4902 1 0.0 8.1948313337767384e+00 4.0951161499555951e+01 3.4500850635608629e+01 -1181 1 0.0 9.9028500239639197e+00 4.1946435678689326e+01 3.3588573551874632e+01 -4077 1 0.0 5.5878241295511817e+00 3.9254040298884732e+01 3.5913753607183040e+01 -4890 1 0.0 6.8716352549430226e+00 4.2928828136311488e+01 3.3172280335741789e+01 -1016 1 0.0 1.0585055676363691e+01 4.1580465756402617e+01 4.2188647857736427e+01 -7108 2 0.0 6.2447213938076249e+00 3.9885607947684733e+01 3.9962250519039486e+01 -7110 1 0.0 6.4353357600230465e+00 3.9728995839115633e+01 4.0882298544603870e+01 -1521 1 0.0 8.5304712926431012e+00 4.0596058637036379e+01 4.1212891817857141e+01 -1519 2 0.0 9.0068340069209381e+00 4.1416114952946444e+01 4.1610216099506246e+01 -1520 1 0.0 8.3593337720444030e+00 4.2053368474153181e+01 4.1925207620174064e+01 -2180 1 0.0 9.6058348299052323e+00 4.2726106134640546e+01 4.0302621799443926e+01 -4178 1 0.0 7.3870117492766418e+00 3.9641992368434167e+01 4.3463950161953150e+01 -1509 1 0.0 7.1325437404410978e+00 4.1052394053457675e+01 3.8867096361112587e+01 -2270 1 0.0 1.0923689832019546e+01 3.9817955854190245e+01 4.3530188922481017e+01 -4177 2 0.0 6.9959411216929235e+00 3.9138128181011304e+01 4.2687837412980372e+01 -743 1 0.0 8.1916968654297424e+00 4.6314293248508008e+01 1.1104995462128744e+00 -1890 1 0.0 1.0408467430295174e+01 4.4479073935448149e+01 2.8006687327903634e+00 -4651 2 0.0 7.5733376532961785e+00 4.5004732073237925e+01 4.5523680929226780e+00 -742 2 0.0 7.4527058037887501e+00 4.6056749003412712e+01 1.6830451754125031e+00 -4652 1 0.0 8.4297307913458646e+00 4.4699129219080831e+01 4.1843040746064259e+00 -1889 1 0.0 9.7036206261208555e+00 4.3470020937921419e+01 1.9573861595329078e+00 -744 1 0.0 6.9344455688853035e+00 4.6854297703864084e+01 1.7971682344948938e+00 -4653 1 0.0 7.3135427247914651e+00 4.5591911645696797e+01 3.7713102605975530e+00 -1888 2 0.0 1.0533837694680972e+01 4.3572972278715334e+01 2.3873193081264579e+00 -8453 1 0.0 8.7483132205857714e+00 4.3443741090337639e+01 -3.1171122419474812e-01 -2207 1 0.0 6.4432446674171304e+00 4.3848059067265091e+01 7.4998938946853260e+00 -1287 1 0.0 8.0912364762664613e+00 4.5602174516092333e+01 8.2399321237612533e+00 -2443 2 0.0 6.0781536907674347e+00 4.3102871037473484e+01 9.9878223177560645e+00 -1286 1 0.0 9.3787749554796047e+00 4.5655731332726226e+01 9.0317464264447693e+00 -1285 2 0.0 8.7758833725053957e+00 4.6234880380875680e+01 8.5718102559574518e+00 -979 2 0.0 9.8597313020754811e+00 4.4567183095519958e+01 1.0558282461766698e+01 -980 1 0.0 9.6200903364121135e+00 4.3631945198060563e+01 1.0396388536282352e+01 -2206 2 0.0 6.7275040808619222e+00 4.4745490764999829e+01 7.2726264267209340e+00 -2208 1 0.0 6.9862225376597502e+00 4.4827695572524597e+01 6.3254327624402586e+00 -981 1 0.0 1.0810872649913314e+01 4.4529338754798239e+01 1.0775055615356790e+01 -3530 1 0.0 8.2446408224950378e+00 4.6000176489257626e+01 1.3106283964168782e+01 -3529 2 0.0 8.2107932371753165e+00 4.5168246127583252e+01 1.2562124947755247e+01 -2021 1 0.0 8.6517119777430675e+00 4.3175506565043392e+01 1.5940377947610074e+01 -3531 1 0.0 8.8493689407722851e+00 4.5047957519187484e+01 1.1873246154853563e+01 -2057 1 0.0 8.3602746173741398e+00 4.3401323452943515e+01 1.3184621244075748e+01 -5819 1 0.0 5.9545592411489761e+00 4.3700151641008389e+01 1.3522819102013800e+01 -1868 1 0.0 6.8043448676382114e+00 4.6701181116755549e+01 1.1885698670124151e+01 -1022 1 0.0 8.5352032567229159e+00 4.6481280267940107e+01 1.5165701800528831e+01 -5452 2 0.0 1.0834617567703230e+01 4.3577693172130338e+01 2.0477847714715896e+01 -1719 1 0.0 8.5387936838743776e+00 4.5691309652840076e+01 2.1935259453620514e+01 -6577 2 0.0 1.0791415204913344e+01 4.4556938634854653e+01 1.7944133460473580e+01 -474 1 0.0 5.9990483357239777e+00 4.4114818234166023e+01 1.8137598372873200e+01 -5454 1 0.0 1.0389672935709912e+01 4.4153474374065112e+01 2.1144810882959288e+01 -2022 1 0.0 7.8439017302463174e+00 4.3800187874580445e+01 1.7069826650178531e+01 -6579 1 0.0 1.0126877136696013e+01 4.3947748403616139e+01 1.7481720306627796e+01 -472 2 0.0 6.1367776919000505e+00 4.4353574433328056e+01 1.7166209822577098e+01 -1884 1 0.0 7.7715259503571357e+00 4.6562251710517742e+01 1.9060282637756263e+01 -6578 1 0.0 1.1054112098077661e+01 4.4250926215733578e+01 1.8817014366721750e+01 -4839 1 0.0 6.3389842195431294e+00 4.6272109123127798e+01 1.7346467953306764e+01 -1883 1 0.0 9.2026458237970594e+00 4.5846739488596647e+01 1.9372979357354104e+01 -1882 2 0.0 8.5313149457384636e+00 4.6468162831640583e+01 1.9716362964189230e+01 -2020 2 0.0 8.6858329785952240e+00 4.3284593747360887e+01 1.6878648413854780e+01 -4722 1 0.0 5.8035933481845561e+00 4.4926013106283918e+01 2.1336188624039742e+01 -4757 1 0.0 5.5886326119496346e+00 4.3123171488779654e+01 2.0284132200063326e+01 -4756 2 0.0 5.4008169062698563e+00 4.3975258375057820e+01 1.9796204778525922e+01 -4073 1 0.0 6.6779324673586862e+00 4.5901437208361457e+01 2.3592976057349958e+01 -2739 1 0.0 9.1239920765454059e+00 4.4315594096347965e+01 2.7103172377864517e+01 -5710 2 0.0 7.1901269174302893e+00 4.4483855291910601e+01 2.6483918130958056e+01 -5711 1 0.0 6.2736218281077347e+00 4.4320537462340170e+01 2.6746986019611469e+01 -4074 1 0.0 7.4538790753806721e+00 4.5686056891477527e+01 2.5013564968322960e+01 -5712 1 0.0 7.4180915955957598e+00 4.3637789720611252e+01 2.6137577090618144e+01 -1718 1 0.0 9.3959442729967222e+00 4.5486566872034089e+01 2.3294864883197480e+01 -4072 2 0.0 7.3065181749226991e+00 4.6313311462913326e+01 2.4266690804296577e+01 -4720 2 0.0 5.6196188296977798e+00 4.5563828671782282e+01 2.2092776043754160e+01 -344 1 0.0 1.0705364292768262e+01 4.3708629110914508e+01 2.5752072934721305e+01 -2737 2 0.0 1.0055825806395962e+01 4.4248442279392371e+01 2.7230889658520923e+01 -1717 2 0.0 9.2934083021742548e+00 4.5211919917954759e+01 2.2356559612309649e+01 -343 2 0.0 1.0881948197323949e+01 4.3296615499073866e+01 2.4832500994134154e+01 -4889 1 0.0 8.2343809897499565e+00 4.3287918899827638e+01 3.2464795058008932e+01 -6758 1 0.0 9.4708652105734465e+00 4.5755659270181319e+01 3.0606728068001051e+01 -6759 1 0.0 8.0505737223713414e+00 4.5071596805013968e+01 3.0675892358614458e+01 -6757 2 0.0 8.8672050066503303e+00 4.5312478956585707e+01 3.1188701490960142e+01 -2711 1 0.0 6.2583249776154304e+00 4.4312695958814366e+01 3.1105639245675729e+01 -2710 2 0.0 5.4927937923038250e+00 4.4466013788936351e+01 3.0526931503428440e+01 -6286 2 0.0 1.0545080786294852e+01 4.6519005710021602e+01 2.9262625718231721e+01 -6006 1 0.0 7.7016023755747600e+00 4.7003928383091406e+01 3.2748234187730787e+01 -2738 1 0.0 1.0248566426753701e+01 4.5092996209286859e+01 2.7645808253001274e+01 -7720 2 0.0 9.9140238529631137e+00 4.4506356864393560e+01 3.7028877458080217e+01 -5316 1 0.0 8.1000035049165646e+00 4.4242951781404940e+01 3.6971308688980770e+01 -5315 1 0.0 6.6166689224472028e+00 4.4707031886011613e+01 3.7469020879966848e+01 -7721 1 0.0 1.0460092387239401e+01 4.3810930116849953e+01 3.7429262532408302e+01 -7722 1 0.0 1.0295514457204282e+01 4.5368519371646926e+01 3.7278684215845374e+01 -5848 2 0.0 9.9303230934729196e+00 4.5092569767753538e+01 3.4134723962731755e+01 -5849 1 0.0 9.9732202312614415e+00 4.4857895976985539e+01 3.5086606658273482e+01 -1698 1 0.0 6.1778638837809998e+00 4.3557542998869081e+01 3.5364161769510218e+01 -1696 2 0.0 5.5355477431556679e+00 4.3207057331484769e+01 3.4711713485780365e+01 -5314 2 0.0 7.1501484253663774e+00 4.3991467074794436e+01 3.7011363592989554e+01 -5850 1 0.0 1.0173587571082797e+01 4.4307604056686401e+01 3.3687009932637622e+01 -6004 2 0.0 7.2749270148199896e+00 4.6681981394084325e+01 3.3536933547697544e+01 -6005 1 0.0 7.9662450737982091e+00 4.6138650382929562e+01 3.3890702597951517e+01 -182 1 0.0 1.0198330223241248e+01 4.6719621795747884e+01 3.3665919647738647e+01 -8293 2 0.0 1.0925048252245416e+01 4.6957406886459580e+01 3.8021800841256834e+01 -8207 1 0.0 1.0190134260453277e+01 4.4815502736638081e+01 4.2744146081883102e+01 -3580 2 0.0 7.5917005147264733e+00 4.6611339646255963e+01 4.0889561055521241e+01 -5020 2 0.0 7.0486333069583997e+00 4.3753570369078410e+01 4.1968686423115571e+01 -5022 1 0.0 6.1481674956015109e+00 4.3588151217525329e+01 4.1645618653131692e+01 -3582 1 0.0 7.5469046007748037e+00 4.6789485301768281e+01 3.9911500290029892e+01 -2179 2 0.0 1.0292063258873819e+01 4.3320297407120989e+01 3.9891310757731333e+01 -5021 1 0.0 7.3069518039472330e+00 4.4680336160555214e+01 4.1706262700667509e+01 -8208 1 0.0 1.0629707802309209e+01 4.5090149587119036e+01 4.4213558023473553e+01 -6292 2 0.0 1.0282539967593470e+01 4.5545895653746506e+01 4.1368902967031474e+01 -6294 1 0.0 1.0438557676757679e+01 4.4734891728452887e+01 4.0844864749240472e+01 -3581 1 0.0 8.5198180874399547e+00 4.6427040122243902e+01 4.1086782947050153e+01 -8206 2 0.0 1.0313409858471751e+01 4.4378527024199549e+01 4.3614766676114783e+01 -5032 2 0.0 1.5934692251881525e+01 1.3511661376787707e+00 2.0519464435191082e-01 -7169 1 0.0 1.2190308649356339e+01 2.0524300780587703e+00 2.1496109196546820e-02 -7572 1 0.0 1.4832288313972215e+01 3.0516701735511389e+00 1.0471239886303982e+00 -5369 1 0.0 1.1191556663069031e+01 6.6629694742115886e-02 2.8053539052570886e-01 -8024 1 0.0 1.3518717252755009e+01 2.0031959839884506e-01 2.0636733136459169e+00 -7170 1 0.0 1.3292225482099196e+01 8.9286888638285888e-01 -1.8201984200338422e-01 -8046 1 0.0 1.1845303191329625e+01 5.2332617028803752e-01 4.3248888952589413e+00 -7168 2 0.0 1.2491908392098052e+01 1.1207425308597270e+00 3.1345774654749980e-01 -8044 2 0.0 1.2425290425575426e+01 7.7349484462496187e-01 5.0482234966084878e+00 -5562 1 0.0 1.3978403907607555e+01 2.6359799171312455e+00 5.2169830310792014e+00 -8045 1 0.0 1.2797539276334065e+01 -7.7214527110039732e-02 5.2577347427167034e+00 -7951 2 0.0 1.5142037849230620e+01 1.0663274396103071e+00 7.6220847370815434e+00 -4922 1 0.0 1.2284972532078820e+01 1.4203943700245898e+00 1.0097183068436710e+01 -7953 1 0.0 1.4284749498138146e+01 7.0661212820400454e-01 7.8661158931502335e+00 -5560 2 0.0 1.4373884428941606e+01 3.2671298318683051e+00 5.8457554133513696e+00 -4921 2 0.0 1.2501731326726889e+01 2.0328862421551732e+00 1.0733213275779908e+01 -4923 1 0.0 1.2916680587146184e+01 2.8480737563719756e+00 1.0303905870071169e+01 -7952 1 0.0 1.4941549324726422e+01 1.8436689206041699e+00 7.0031608143654562e+00 -4654 2 0.0 1.6289043220166437e+01 2.5137276245217488e-01 1.3326287128757834e+01 -1482 1 0.0 1.3276139265937827e+01 1.5309879330523148e+00 1.2402142143439754e+01 -1481 1 0.0 1.4615370924769177e+01 9.9593683640877861e-01 1.3188177841868525e+01 -1480 2 0.0 1.3664486763512835e+01 1.1870540789079862e+00 1.3255909168295275e+01 -4656 1 0.0 1.6325587915022918e+01 9.9904800583575815e-02 1.4311909964626690e+01 -7967 1 0.0 1.3297268245067071e+01 2.3550484355878800e+00 1.5217881628335670e+01 -7966 2 0.0 1.3280642044203033e+01 2.2627133193979421e+00 1.6204080945747755e+01 -3372 1 0.0 1.1343156322483868e+01 2.4372682471367737e+00 1.2184368980911563e+01 -306 1 0.0 1.5014922775628012e+01 3.7210992575221202e-02 1.7140437304772078e+01 -8504 1 0.0 1.6185960050090948e+01 2.2212650982899635e+00 1.8107339230611846e+01 -3009 1 0.0 1.5097458334880054e+01 7.7488621100538357e-01 1.9435977058431494e+01 -8503 2 0.0 1.5644199431259002e+01 3.0341695215042690e+00 1.7844826086327782e+01 -2633 1 0.0 1.2187318699428353e+01 5.0556129636617209e-01 2.1933807221482109e+01 -3007 2 0.0 1.5423275843380875e+01 8.8156432767007309e-01 2.0331332091249369e+01 -305 1 0.0 1.3527223227405361e+01 2.8910077131229150e-01 1.7623791596860123e+01 -3008 1 0.0 1.4744307230942331e+01 7.5432779982046316e-01 2.1032519118072369e+01 -304 2 0.0 1.4429550505758463e+01 2.1927767066495163e-01 1.7916344569566053e+01 -8505 1 0.0 1.6209543828869172e+01 3.4785322152027205e+00 1.7224833626285935e+01 -7968 1 0.0 1.4209707599482574e+01 2.2264369491076081e+00 1.6498715981410324e+01 -645 1 0.0 1.5630039237682622e+01 -1.5476950335598655e-01 2.4341328111506176e+01 -7675 2 0.0 1.3355466452604897e+01 2.9602364807584465e+00 2.3547102268647240e+01 -6893 1 0.0 1.6447524645058511e+01 1.0386281600261056e+00 2.6613861492610603e+01 -1799 1 0.0 1.1995463615757590e+01 3.2170659775906798e+00 2.5271875490363971e+01 -6892 2 0.0 1.5793204567568441e+01 8.8763448557673041e-01 2.5827156021845713e+01 -7676 1 0.0 1.3545976045325331e+01 2.0313387822587212e+00 2.3424726919375395e+01 -2632 2 0.0 1.3065225642364092e+01 3.6508168333209801e-02 2.2120385569088135e+01 -6894 1 0.0 1.4875549534402440e+01 1.0175151172474928e+00 2.6076497515727532e+01 -2006 1 0.0 1.2789100135530921e+01 2.0552513113153630e+00 2.7244465283722665e+01 -7677 1 0.0 1.4089821047631965e+01 3.4529158191897338e+00 2.3067255835579974e+01 -4498 2 0.0 1.1765602512804699e+01 9.1855793687265208e-02 2.5155587402866473e+01 -1798 2 0.0 1.1968048349370036e+01 3.5425346842353034e+00 2.6151794190699675e+01 -2766 1 0.0 1.6429544090681397e+01 2.3447958504628148e+00 2.8254155844619650e+01 -6956 1 0.0 1.2753557988438409e+01 2.7846040791845255e+00 2.9808825004052224e+01 -7487 1 0.0 1.4827531679843272e+01 1.4143923187396037e+00 3.2934012866171201e+01 -2330 1 0.0 1.2340388417238200e+01 6.4703628537517399e-01 3.1415208613794491e+01 -2228 1 0.0 1.5639886956312536e+01 3.5212461210758770e+00 3.0175225624632681e+01 -7488 1 0.0 1.3711933843168159e+01 2.3347253646720931e+00 3.2701960801804333e+01 -1013 1 0.0 1.1404789900862761e+01 2.9270885459362916e+00 3.1544416424530674e+01 -2329 2 0.0 1.3184540850628153e+01 2.5189541119577796e-01 3.1242152988101946e+01 -2007 1 0.0 1.3285251404207571e+01 7.0263561751627046e-01 2.7953724149304215e+01 -2331 1 0.0 1.3343031647821871e+01 -2.0372276003666759e-01 3.2131610180504993e+01 -2005 2 0.0 1.3313569057604568e+01 1.6783434546973872e+00 2.8016501432430932e+01 -2765 1 0.0 1.4851878180791177e+01 2.6414795525573491e+00 2.8159371630213109e+01 -6955 2 0.0 1.2790995347584451e+01 3.5347227494904048e+00 3.0434159333606427e+01 -2764 2 0.0 1.5714747560170998e+01 3.0876184196447647e+00 2.8300451906417685e+01 -2229 1 0.0 1.5878272244380259e+01 3.2028121163856262e+00 3.1671070780792430e+01 -3409 2 0.0 1.6145113823564774e+01 -2.8194028753935407e-01 3.2444987519950374e+01 -7932 1 0.0 1.5414474992771879e+01 3.2955677889794286e+00 3.4573403194890730e+01 -4193 1 0.0 1.3564567626949511e+01 2.8445177561021433e+00 3.7476410210392771e+01 -833 1 0.0 1.2107568125213616e+01 -2.7692986369448447e-01 3.3967003016020385e+01 -7525 2 0.0 1.5144724718684543e+01 2.4117889089909554e+00 3.7916735192550945e+01 -7526 1 0.0 1.5806303719268769e+01 2.6556415766053627e+00 3.7282764599801709e+01 -3656 1 0.0 1.6005009449160980e+01 1.7296077979051594e-01 3.5732896110560674e+01 -5040 1 0.0 1.4227168213550410e+01 5.9656403794668467e-01 3.8548455691481223e+01 -4192 2 0.0 1.2646781546823972e+01 3.2691762095516870e+00 3.7329298908678965e+01 -3657 1 0.0 1.5091500577090736e+01 1.5010143647998826e+00 3.5599457360696746e+01 -3655 2 0.0 1.5119595306305200e+01 5.3505343700207175e-01 3.5642784572703007e+01 -834 1 0.0 1.3654284480335326e+01 -1.1308679311180922e-01 3.4485790775122396e+01 -8295 1 0.0 1.1823945047591172e+01 -2.5082029753165014e-01 3.8399913899423794e+01 -7527 1 0.0 1.5393060988633533e+01 2.9578615867924758e+00 3.8688236906604857e+01 -7486 2 0.0 1.4503762799865104e+01 2.3054190037227231e+00 3.3229566061201936e+01 -5033 1 0.0 1.5467636057509889e+01 8.5113918033323710e-01 4.4169294040596597e+01 -5038 2 0.0 1.3628978819117599e+01 -9.4629713458013021e-02 3.8890009044907984e+01 -3029 1 0.0 1.2850504008104126e+01 1.9975347956243517e-01 4.0471970867322455e+01 -3028 2 0.0 1.2366970440258555e+01 1.0005287672942725e-01 4.1327883594337692e+01 -3030 1 0.0 1.2109244738501667e+01 1.0398885655749182e+00 4.1610249596165218e+01 -3369 1 0.0 1.1424152854957574e+01 3.1795074672680288e+00 4.1005603737699687e+01 -4679 1 0.0 1.6677635696186336e+01 3.2245243897652984e+00 4.1069780454952422e+01 -3368 1 0.0 1.1103519424319654e+01 2.9779026828858326e+00 4.2626862236340344e+01 -1494 1 0.0 1.3081022462095955e+01 7.1474851729025124e+00 4.0300381889910097e+00 -3990 1 0.0 1.5438242764011221e+01 3.8180469657497831e+00 4.6462463080970124e+00 -7570 2 0.0 1.4486805759208568e+01 3.7769689556013741e+00 1.6105410800751161e+00 -6408 1 0.0 1.1576690434201433e+01 4.3487419002747298e+00 4.9982277112771545e+00 -4510 2 0.0 1.4923480695113525e+01 6.4431942240247304e+00 -3.1163062523833845e-01 -4511 1 0.0 1.4774213107014553e+01 5.7420541371976164e+00 3.4534371617728532e-01 -4078 2 0.0 1.2089449426412891e+01 3.8210244711130867e+00 2.9236060303526141e+00 -1492 2 0.0 1.3723282479877666e+01 6.4019304366907646e+00 4.2020641479535401e+00 -1493 1 0.0 1.3503168812510255e+01 5.6767230595691407e+00 3.5982278493247932e+00 -3240 1 0.0 1.6433408287348502e+01 7.5041369878828617e+00 1.2121617106235425e+00 -3988 2 0.0 1.6022607634839680e+01 3.8614206732744254e+00 3.8230640023014359e+00 -7571 1 0.0 1.5141771747086215e+01 3.7279824355312936e+00 2.3312659765842638e+00 -4080 1 0.0 1.1182076280211730e+01 3.6792002293540165e+00 2.6234706363434475e+00 -4079 1 0.0 1.2682135905046877e+01 3.6577928659727639e+00 2.1564054755831665e+00 -5375 1 0.0 1.3957651556667090e+01 5.8865718577438315e+00 6.4589680782828554e+00 -5374 2 0.0 1.4568634351822137e+01 6.1245105900546726e+00 7.1931690771531551e+00 -6406 2 0.0 1.1786691931690608e+01 4.4879635121685499e+00 5.9492112090462168e+00 -6557 1 0.0 1.3983425899222167e+01 4.8507020358641260e+00 8.8140089055990458e+00 -6556 2 0.0 1.3879428459315044e+01 4.3448232449040596e+00 9.6660514318229840e+00 -5561 1 0.0 1.3586323414557677e+01 3.8540842373432316e+00 5.8817262552595677e+00 -5376 1 0.0 1.4155570715319998e+01 6.8724986280637710e+00 7.6783670640642141e+00 -6407 1 0.0 1.1605184198979495e+01 5.4504327337115424e+00 6.0123961037522315e+00 -2129 1 0.0 1.2378978996783808e+01 5.6247376958976449e+00 1.0184398100138953e+01 -3081 1 0.0 1.6445451242218436e+01 5.9642984617551749e+00 7.0538678605574630e+00 -6558 1 0.0 1.4729253924804302e+01 4.5973264471058215e+00 1.0043027963239282e+01 -2128 2 0.0 1.1847705222852698e+01 6.3545537073421103e+00 1.0578159719726203e+01 -8590 2 0.0 1.6417843363285659e+01 4.4975089844163954e+00 1.0738205814265138e+01 -5235 1 0.0 1.2755754797949278e+01 7.5381392782971224e+00 9.5428717341635352e+00 -6419 1 0.0 1.5794209857942132e+01 3.9912847754219545e+00 1.2657372910730684e+01 -6418 2 0.0 1.5213315841773808e+01 4.1128316030777059e+00 1.3438237096067885e+01 -2867 1 0.0 1.6270305722986571e+01 4.8027767297232105e+00 1.4703890782028390e+01 -6420 1 0.0 1.4404000354717718e+01 4.4296602976650332e+00 1.3072737241332892e+01 -2130 1 0.0 1.1659982954974350e+01 6.2148847452601723e+00 1.1566951303210221e+01 -5507 1 0.0 1.1855519507605646e+01 4.3175830368187587e+00 1.3148669454636348e+01 -5506 2 0.0 1.2512952028345511e+01 4.9351179001722256e+00 1.3440955478279532e+01 -5508 1 0.0 1.2318440211380757e+01 5.1110126590190470e+00 1.4325961457515509e+01 -5306 1 0.0 1.5189301593135461e+01 6.8139848799984009e+00 1.4846274071039186e+01 -8591 1 0.0 1.6726012616718581e+01 5.3847902042649105e+00 1.0843315145472005e+01 -2868 1 0.0 1.6655615704724926e+01 6.0242396216521827e+00 1.5464681249412711e+01 -5625 1 0.0 1.3570196896834084e+01 6.3537859952366498e+00 1.8579017796683718e+01 -3593 1 0.0 1.4137233242094807e+01 3.8043988263089377e+00 1.8663302232370377e+01 -3592 2 0.0 1.3416446221180832e+01 4.3682319362357793e+00 1.8984877214197844e+01 -5623 2 0.0 1.3342583948924057e+01 7.2203988956103915e+00 1.8928635147014237e+01 -1627 2 0.0 1.4304292248379765e+01 4.7374466305381393e+00 2.1641801412036884e+01 -8087 1 0.0 1.2420697048219791e+01 4.7585668947316941e+00 1.7053971616366589e+01 -1629 1 0.0 1.5066928800383947e+01 5.2976101928651351e+00 2.1468185616544684e+01 -3594 1 0.0 1.2602934120617595e+01 3.7998759682312464e+00 1.9019145508222003e+01 -1628 1 0.0 1.4014852957388353e+01 4.2979729391327401e+00 2.0795358185467091e+01 -8513 1 0.0 1.2100537562845393e+01 7.2421892963024330e+00 2.1588348648602320e+01 -8512 2 0.0 1.1396079645504573e+01 7.3660842282204824e+00 2.0967727604071644e+01 -8088 1 0.0 1.1958846340392453e+01 6.3116759676391956e+00 1.7018902296877105e+01 -8086 2 0.0 1.2189055514462282e+01 5.4883722717801833e+00 1.6469131564467183e+01 -3177 1 0.0 1.3919324622721486e+01 6.2148953830338840e+00 2.5269780738828874e+01 -3175 2 0.0 1.3614853403205652e+01 5.9064520520200352e+00 2.6177180661924837e+01 -8419 2 0.0 1.2760197775564313e+01 6.4211212295504474e+00 2.3186350943322715e+01 -1661 1 0.0 1.6051184999523091e+01 6.6364503831179569e+00 2.3091209437342428e+01 -1660 2 0.0 1.5474826517632790e+01 7.3239984686116797e+00 2.2706810642303761e+01 -8420 1 0.0 1.1922243670067081e+01 6.1723434659425589e+00 2.3657398972182794e+01 -1662 1 0.0 1.4594417834923659e+01 7.1176091944153201e+00 2.3000266051362093e+01 -1800 1 0.0 1.2418593725822308e+01 4.3958510056372360e+00 2.6161929063088323e+01 -3176 1 0.0 1.3314139152254779e+01 6.7597888656155076e+00 2.6603817807752613e+01 -8421 1 0.0 1.3122822178092068e+01 5.5535367701619061e+00 2.2833946526647267e+01 -1215 1 0.0 1.4180716988460960e+01 5.8138177287280559e+00 3.3078795061483333e+01 -2227 2 0.0 1.5471940610099146e+01 3.8824118058962265e+00 3.1070681518214737e+01 -3033 1 0.0 1.1843698801775229e+01 5.2888480362081927e+00 2.9705479284911235e+01 -6162 1 0.0 1.1987952899231786e+01 7.3277914730385572e+00 2.8435615120048205e+01 -5194 2 0.0 1.6021497710467273e+01 6.1726131567090095e+00 2.8188642480246351e+01 -1214 1 0.0 1.4621500202230898e+01 5.4810112570427414e+00 3.1699748192723018e+01 -1213 2 0.0 1.4092133538599242e+01 6.1407986749795924e+00 3.2191207022343292e+01 -5195 1 0.0 1.5679979694749523e+01 5.4866305530850150e+00 2.7589777629953073e+01 -6957 1 0.0 1.3718764733514808e+01 3.6204880207697343e+00 3.0782836255098886e+01 -7960 2 0.0 1.5067324790419095e+01 6.6660844611016197e+00 3.5199997189900387e+01 -7962 1 0.0 1.5709473573670977e+01 6.9604447161204295e+00 3.4547285529259540e+01 -851 1 0.0 1.3506483011320507e+01 7.4142135179085082e+00 3.6163480603229800e+01 -7961 1 0.0 1.5345829012777719e+01 5.7364342174881608e+00 3.5408956880058454e+01 -1429 2 0.0 1.1625415255951015e+01 4.4740122604196824e+00 3.4780200460448484e+01 -1430 1 0.0 1.1520784472757537e+01 3.9219315380972173e+00 3.3978097241500350e+01 -4194 1 0.0 1.2806380557649382e+01 3.7721256612293681e+00 3.6491789166685180e+01 -7930 2 0.0 1.5837758365698267e+01 3.6372294637910838e+00 3.5359743972224493e+01 -1431 1 0.0 1.1079933130718061e+01 5.2539401589551824e+00 3.4861054185685006e+01 -2870 1 0.0 1.4588313246529330e+01 6.3078012041617422e+00 4.1002975141815625e+01 -2871 1 0.0 1.3641047842141344e+01 5.1425933611025387e+00 4.1226938156925158e+01 -3425 1 0.0 1.2076679473811238e+01 4.5740632757738346e+00 4.4083985344864857e+01 -7129 2 0.0 1.2075611607842577e+01 4.4747287442198687e+00 3.9842186747793207e+01 -7130 1 0.0 1.2261762919864472e+01 4.2039697407521910e+00 3.8911028243186863e+01 -4512 1 0.0 1.4724658433268297e+01 6.0393656400778379e+00 4.3465347179135819e+01 -4680 1 0.0 1.5416541165867644e+01 4.1258659070786559e+00 4.0780158782564541e+01 -2869 2 0.0 1.4350229384120532e+01 5.6346692417498661e+00 4.1644252692978014e+01 -545 1 0.0 1.1270292108514829e+01 6.9366476045779777e+00 4.2251695625406640e+01 -7131 1 0.0 1.1426018535988177e+01 5.1637143044087646e+00 3.9912790636514615e+01 -544 2 0.0 1.1436558541023974e+01 6.7461836117527261e+00 4.3186277328944783e+01 -2344 2 0.0 1.1358346121621381e+01 7.1807322583461177e+00 4.0206844317594147e+01 -4678 2 0.0 1.6218159558559908e+01 3.6802187223785667e+00 4.0345325793701278e+01 -3424 2 0.0 1.1602508456596599e+01 3.7377953016871190e+00 4.4326628412003316e+01 -7900 2 0.0 1.1583280304113083e+01 9.3960846768549828e+00 2.6550289748031042e+00 -4463 1 0.0 1.4578919405265330e+01 1.1310386608758556e+01 1.8252341834193309e+00 -4462 2 0.0 1.4553336627394621e+01 1.0571453976039500e+01 2.4441698343340952e+00 -7798 2 0.0 1.3634472933119065e+01 8.8685170349099955e+00 6.3098697316910934e-01 -4464 1 0.0 1.3867294329937186e+01 1.0746509070924052e+01 3.1415242405450035e+00 -1343 1 0.0 1.1692151742197350e+01 1.1231982929527476e+01 1.2540623897748522e+00 -7800 1 0.0 1.4331145194992757e+01 9.2644206977500776e+00 1.2355053051496918e+00 -240 1 0.0 1.6715266031506854e+01 9.7457616017873967e+00 4.3865515404752093e+00 -7782 1 0.0 1.2057016215341584e+01 1.0315414185779408e+01 4.2003583303812775e+00 -7780 2 0.0 1.2679472041594011e+01 1.0856142282168390e+01 4.6696132684482166e+00 -3238 2 0.0 1.6379907041517512e+01 8.3998202885237827e+00 1.6034440257726881e+00 -7901 1 0.0 1.2255803324073561e+01 9.2493612075002591e+00 2.0006387405629069e+00 -7799 1 0.0 1.4038527864356540e+01 8.0038928561720439e+00 3.9002767738975896e-01 -7902 1 0.0 1.1203951773239378e+01 8.4919256587038436e+00 2.8251909657802248e+00 -5344 2 0.0 1.5966045670222190e+01 1.1488708613897865e+01 9.9867293498290959e+00 -5234 1 0.0 1.2949138325315714e+01 8.9929466062575596e+00 8.9962445829517392e+00 -2995 2 0.0 1.5512425421372107e+01 9.7173154022795210e+00 5.7301894620393945e+00 -2997 1 0.0 1.5866692184290905e+01 8.9161661342965957e+00 6.1721590353526485e+00 -5233 2 0.0 1.2476775548665417e+01 8.0947389134261751e+00 8.7825523979880202e+00 -1814 1 0.0 1.2925244964703049e+01 1.1055861237040782e+01 1.0652699917706954e+01 -1815 1 0.0 1.4133294659714464e+01 1.0703404980460075e+01 9.9764953407790955e+00 -1813 2 0.0 1.3285605331860179e+01 1.0253252097789971e+01 1.0226202552480153e+01 -6669 1 0.0 1.1598338289736395e+01 7.5751511664837077e+00 7.5758252402727218e+00 -2996 1 0.0 1.4603712113721016e+01 9.6076290289044479e+00 5.5228409220133283e+00 -8517 1 0.0 1.6650929453641780e+01 1.0743752703344059e+01 1.4084468696955755e+01 -8307 1 0.0 1.4088686157413086e+01 8.9039206283386765e+00 1.2419688360944955e+01 -8306 1 0.0 1.4915922027103806e+01 9.8978026413089015e+00 1.3183498231656925e+01 -8305 2 0.0 1.4985733301970861e+01 8.9840828339359788e+00 1.2752813988298954e+01 -3441 1 0.0 1.6361992784951244e+01 8.3700956801059156e+00 1.1647879466077827e+01 -1177 2 0.0 1.3621965471406959e+01 1.1328005544575701e+01 1.5928620504474196e+01 -5307 1 0.0 1.5372407865409093e+01 8.1263968663109445e+00 1.4266399535687178e+01 -8515 2 0.0 1.5741349502192886e+01 1.1123796664438897e+01 1.3974423928830369e+01 -5305 2 0.0 1.5527678875165414e+01 7.6836032266847347e+00 1.5110022331112816e+01 -1178 1 0.0 1.3943981759176712e+01 1.0436624211048480e+01 1.5971169357637987e+01 -2980 2 0.0 1.5291240064076000e+01 8.9022596178076689e+00 1.7821002475891095e+01 -2982 1 0.0 1.5857177569271606e+01 8.8381108950906064e+00 1.8610929840266763e+01 -8118 1 0.0 1.1436139849466345e+01 1.0911145298895713e+01 1.9850812670336989e+01 -2981 1 0.0 1.5848940737487140e+01 8.7111193987567894e+00 1.7057480743002582e+01 -8116 2 0.0 1.1508231077467336e+01 1.0841179862358008e+01 1.8865324343827478e+01 -2090 1 0.0 1.1624238816990715e+01 7.7982416493219251e+00 1.8388721756110396e+01 -5624 1 0.0 1.3969732393815491e+01 7.8422232097142430e+00 1.8444086431790659e+01 -7693 2 0.0 1.5077723708388458e+01 1.0936602458565895e+01 2.1262494394141537e+01 -7694 1 0.0 1.4436322038993472e+01 1.1308495110365900e+01 2.0618429180248278e+01 -7695 1 0.0 1.5694130984343555e+01 1.0359212028048347e+01 2.0743776631493500e+01 -4316 1 0.0 1.1325711048180427e+01 9.2663466659290936e+00 2.1297658766946086e+01 -1676 1 0.0 1.6671244996739333e+01 7.8931908135557443e+00 2.0883602653740137e+01 -4315 2 0.0 1.1356060889484665e+01 1.0228049350506952e+01 2.1584875385485262e+01 -2091 1 0.0 1.1257405756002202e+01 9.3228156340499773e+00 1.8108622249352347e+01 -2646 1 0.0 1.4637110020607775e+01 1.1259141130958067e+01 1.8174684019206456e+01 -8514 1 0.0 1.1820216219997160e+01 7.5819456556377904e+00 2.0145852225857855e+01 -6058 2 0.0 1.4393390334633116e+01 9.0475610344794699e+00 2.5185345415580493e+01 -6059 1 0.0 1.5223108181205516e+01 9.2193833662713978e+00 2.4680455115434409e+01 -923 1 0.0 1.3484705414645177e+01 1.0506578238671095e+01 2.4367887284168738e+01 -922 2 0.0 1.3093180801947945e+01 1.0996519922108687e+01 2.3606686410778508e+01 -5592 1 0.0 1.6704319851096024e+01 8.9040957639755227e+00 2.2939395464197990e+01 -6060 1 0.0 1.4583073373207478e+01 9.2615079249686882e+00 2.6146814051409368e+01 -4317 1 0.0 1.2069181861062818e+01 1.0176080841264410e+01 2.2243140079014221e+01 -924 1 0.0 1.3866588060902350e+01 1.1180774606460046e+01 2.3038648416808588e+01 -4554 1 0.0 1.5778327316681690e+01 8.0301317918248483e+00 2.7942414475936729e+01 -4553 1 0.0 1.4430259781079481e+01 8.5139720367658676e+00 2.8520214089868752e+01 -4552 2 0.0 1.5314223187931784e+01 8.9003139350406109e+00 2.8208518516865336e+01 -6048 1 0.0 1.6184800499358673e+01 9.6536353641097179e+00 2.9659958520334037e+01 -6046 2 0.0 1.6636417378408179e+01 1.0004000533856994e+01 3.0456125931147081e+01 -7000 2 0.0 1.1526222003747968e+01 8.9608043397934534e+00 3.0482464089914100e+01 -4254 1 0.0 1.1224402884535635e+01 8.7050457717547243e+00 3.2394598282348554e+01 -7457 1 0.0 1.4829128491903758e+01 7.8516739877730739e+00 3.2786101531739050e+01 -5226 1 0.0 1.1964442736641580e+01 1.0794232627225565e+01 3.0512638600360976e+01 -7458 1 0.0 1.5921595404913532e+01 9.0173000372868461e+00 3.2471940179698748e+01 -7002 1 0.0 1.2397377269680707e+01 8.6762902626745184e+00 3.0126657899785890e+01 -7456 2 0.0 1.5250602071867057e+01 8.6961237953601387e+00 3.3076182879592821e+01 -6160 2 0.0 1.2522773637428800e+01 7.9049450971989632e+00 2.7907640683149193e+01 -6161 1 0.0 1.1838882688016326e+01 8.6276244672132218e+00 2.7715633725649898e+01 -850 2 0.0 1.2673043976575796e+01 7.8840146261425907e+00 3.6419054138249010e+01 -6126 1 0.0 1.4454960284243413e+01 1.0153289653114351e+01 3.4012281484046269e+01 -7801 2 0.0 1.6412955647161176e+01 9.3514804368625271e+00 3.8004295301538704e+01 -6124 2 0.0 1.3792862994737126e+01 1.0581757869943136e+01 3.4607078091926752e+01 -4256 1 0.0 1.1818040535744256e+01 9.5806183119094630e+00 3.7700089322320295e+01 -4253 1 0.0 1.1951620975123586e+01 9.5169338256897884e+00 3.3574113486528830e+01 -4255 2 0.0 1.1207893312351903e+01 9.9026954773947082e+00 3.8419094491906890e+01 -6125 1 0.0 1.3178840435571663e+01 1.1246497763026650e+01 3.4129550874722341e+01 -4209 1 0.0 1.6332451385119569e+01 8.8681737353046266e+00 3.4611781094061897e+01 -852 1 0.0 1.2932131597816179e+01 8.7227068613694474e+00 3.5993234989683586e+01 -4252 2 0.0 1.1495867749813195e+01 8.6633788393670716e+00 3.3333052316923556e+01 -7803 1 0.0 1.5787427387324858e+01 1.0092721444630079e+01 3.7905198448707083e+01 -483 1 0.0 1.4655530750126641e+01 1.1223290159938957e+01 3.6535444968564434e+01 -481 2 0.0 1.4264366349203042e+01 1.1334475078442560e+01 3.7381017161992844e+01 -4124 1 0.0 1.3907302302561645e+01 9.2128611445002981e+00 4.3090783002630147e+01 -546 1 0.0 1.1327064373836761e+01 7.5711459316458578e+00 4.3646045027725265e+01 -4226 1 0.0 1.4270114146027442e+01 8.8367838401006349e+00 4.0909481072144786e+01 -4227 1 0.0 1.4755099631853451e+01 8.4503945589378606e+00 3.9387503267494182e+01 -4125 1 0.0 1.2676883552229960e+01 9.7745127820739359e+00 4.2447837887966713e+01 -6474 1 0.0 1.6243802662628067e+01 8.7692575116105829e+00 4.1506652480165343e+01 -4225 2 0.0 1.4387043158923051e+01 8.0835916348668260e+00 4.0233161069463222e+01 -4123 2 0.0 1.3659923072942213e+01 9.7320329348248524e+00 4.2308801166444567e+01 -2346 1 0.0 1.2326860507992926e+01 7.5652380694430201e+00 4.0182814945280228e+01 -4513 2 0.0 1.1127040521475864e+01 1.0183302216280556e+01 4.2679110140417649e+01 -1562 1 0.0 1.2444714347322963e+01 1.4465101356930882e+01 1.5926726511541320e+00 -7781 1 0.0 1.2132429781171712e+01 1.1647723212485177e+01 4.8859261467415429e+00 -1200 1 0.0 1.6084133530186879e+01 1.4032877333583793e+01 -3.0479815396108717e-01 -1561 2 0.0 1.2926004993271444e+01 1.3647716763874552e+01 1.8171980071921956e+00 -8522 1 0.0 1.6440590515053479e+01 1.1744904866300288e+01 2.4947731318191195e+00 -1342 2 0.0 1.1366115331857946e+01 1.1633981479253615e+01 4.6061628864366611e-01 -88 2 0.0 1.2704627220646623e+01 1.4038467815749655e+01 4.7885181108633104e+00 -1563 1 0.0 1.2818445383682732e+01 1.3640133886721260e+01 2.7705515236809251e+00 -1344 1 0.0 1.1523183656860780e+01 1.2559633945400691e+01 5.9997887552893636e-01 -4747 2 0.0 1.3509670060450004e+01 1.4108367138733653e+01 7.6106970203640056e+00 -5346 1 0.0 1.5748291790613901e+01 1.2085169572965670e+01 9.2146001238274327e+00 -3069 1 0.0 1.6408798995785048e+01 1.3039855291451824e+01 6.1452399000846194e+00 -5345 1 0.0 1.6261451328600184e+01 1.2070781477355043e+01 1.0729057863803119e+01 -4748 1 0.0 1.4371964951158343e+01 1.3601083941237754e+01 7.4751119631395051e+00 -3067 2 0.0 1.5775052991273618e+01 1.2774371913042538e+01 6.9128573686959633e+00 -4749 1 0.0 1.2854985108106517e+01 1.3522586117979468e+01 8.0853487750341646e+00 -3068 1 0.0 1.5357049533005993e+01 1.1986551664509141e+01 6.5507727335635551e+00 -89 1 0.0 1.3060508400236651e+01 1.3516487088943244e+01 5.5130737617518433e+00 -90 1 0.0 1.2649807899844800e+01 1.4911279669959336e+01 5.2982814649933250e+00 -5516 1 0.0 1.5867389889642535e+01 1.3963761077416002e+01 1.2272529818318651e+01 -2015 1 0.0 1.1987170515584063e+01 1.1821478360899867e+01 1.5026379896545095e+01 -2136 1 0.0 1.2516933799937872e+01 1.2286664863709007e+01 1.2616454223783817e+01 -2134 2 0.0 1.2436747134312755e+01 1.2511261744078029e+01 1.1681856761011986e+01 -2135 1 0.0 1.1509797396933829e+01 1.2627184890254352e+01 1.1507856998057376e+01 -8516 1 0.0 1.5735959698549447e+01 1.2052471123008653e+01 1.4282242317802346e+01 -6298 2 0.0 1.4178318170452588e+01 1.5215753450168750e+01 1.2102303770743990e+01 -6299 1 0.0 1.3723637194584322e+01 1.4415183652301289e+01 1.2186624382722613e+01 -4728 1 0.0 1.6305730701160602e+01 1.4508739012571658e+01 1.4753331350475509e+01 -4727 1 0.0 1.4845171481943177e+01 1.4222769044728603e+01 1.5169281126805517e+01 -5515 2 0.0 1.6507107530525357e+01 1.3399718849648226e+01 1.1857429234478738e+01 -4726 2 0.0 1.5617455573873119e+01 1.3805400597843438e+01 1.4744151585509643e+01 -2014 2 0.0 1.1246228035890045e+01 1.2131370679343656e+01 1.4430749392894562e+01 -1179 1 0.0 1.4276508765763380e+01 1.1698428831024769e+01 1.5317857716410719e+01 -6645 1 0.0 1.6127398740946713e+01 1.4349240704059635e+01 1.7116445566391128e+01 -6771 1 0.0 1.1911859291754929e+01 1.5230259702437284e+01 1.9264628554355436e+01 -6643 2 0.0 1.5533766196415103e+01 1.4618368374877825e+01 1.7853600540692213e+01 -6644 1 0.0 1.5438121028153311e+01 1.3836752102595625e+01 1.8444968608031726e+01 -2644 2 0.0 1.4176409094103647e+01 1.1849625829965991e+01 1.8777598086856102e+01 -2645 1 0.0 1.3268714751778464e+01 1.1853927534978286e+01 1.8416569549973261e+01 -724 2 0.0 1.1267232291629655e+01 1.3791631413550267e+01 2.0216549757066602e+01 -726 1 0.0 1.1580265210960619e+01 1.3519292041603999e+01 2.1082432436767522e+01 -1819 2 0.0 1.2139837640811903e+01 1.3289053800624371e+01 2.2757034021724422e+01 -894 1 0.0 1.6353304249484239e+01 1.2385680833389390e+01 2.2228160063805916e+01 -694 2 0.0 1.4886698566451988e+01 1.2514847584213015e+01 2.5873797053644640e+01 -3909 1 0.0 1.4921134060989575e+01 1.3521116930121071e+01 2.7415864238851540e+01 -1820 1 0.0 1.2468215917679219e+01 1.4101409791896025e+01 2.3201270920527254e+01 -1821 1 0.0 1.2546619595172249e+01 1.2508884083378977e+01 2.3319933568603261e+01 -696 1 0.0 1.5394730454581566e+01 1.1675586651431846e+01 2.5962077463719709e+01 -5028 1 0.0 1.1084700770093725e+01 1.5265959003345245e+01 2.7371253661763067e+01 -695 1 0.0 1.4146191011748577e+01 1.2297970826291110e+01 2.5196837863186623e+01 -6446 1 0.0 1.2840261431723874e+01 1.5395237288604132e+01 2.6088107083312373e+01 -6447 1 0.0 1.3333782732803034e+01 1.4958885971195153e+01 2.7511205936247098e+01 -7172 1 0.0 1.4706679897278923e+01 1.4179693419750631e+01 3.1803925859233676e+01 -7171 2 0.0 1.4401041604573493e+01 1.4849001764083900e+01 3.2407369644299521e+01 -109 2 0.0 1.4875389766253653e+01 1.2503620800367672e+01 3.0924642193338357e+01 -3908 1 0.0 1.5486367033839462e+01 1.4497081796949235e+01 2.8505546593742626e+01 -7173 1 0.0 1.3696168984455710e+01 1.5374567244913340e+01 3.1926829384080502e+01 -5225 1 0.0 1.3087074556717536e+01 1.1860032628422008e+01 3.0585718881549692e+01 -5224 2 0.0 1.2129765904734453e+01 1.1762068662791116e+01 3.0674984225810412e+01 -111 1 0.0 1.4954421418402926e+01 1.2830146607334228e+01 3.0013758247156471e+01 -7728 1 0.0 1.1240376749692514e+01 1.2186665679990011e+01 2.9231440060025740e+01 -3907 2 0.0 1.4784020401961589e+01 1.3894194666994526e+01 2.8314086900900023e+01 -572 1 0.0 1.1767911896734493e+01 1.2175269369773204e+01 3.2610602592707778e+01 -110 1 0.0 1.5472804491237298e+01 1.1737594865773188e+01 3.0862293338827207e+01 -5278 2 0.0 1.2248808082667562e+01 1.3982643877825327e+01 3.7626961662269579e+01 -571 2 0.0 1.2009274407147480e+01 1.2507794376069052e+01 3.3541249397000172e+01 -5279 1 0.0 1.1978320349676586e+01 1.3470291464152533e+01 3.8452582201096504e+01 -4524 1 0.0 1.4013506429511907e+01 1.4910166314858778e+01 3.7404662542435489e+01 -4522 2 0.0 1.5011140376141199e+01 1.5040312188277900e+01 3.7506338067160272e+01 -573 1 0.0 1.2663022231617351e+01 1.3180836783111797e+01 3.3251515875640337e+01 -4523 1 0.0 1.5370193276181482e+01 1.4751028582897534e+01 3.6692299093044809e+01 -6272 1 0.0 1.5773733994577555e+01 1.3722168927334506e+01 3.4300375284209295e+01 -6271 2 0.0 1.6357622144636160e+01 1.3858457506721503e+01 3.5059821554726454e+01 -5280 1 0.0 1.1707939714853845e+01 1.3749903842681015e+01 3.6844056399137202e+01 -482 1 0.0 1.4106773939105357e+01 1.2318136996344636e+01 3.7505706090079585e+01 -403 2 0.0 1.4212223685181474e+01 1.2542870091902225e+01 4.3872819334322941e+01 -952 2 0.0 1.3369585799977587e+01 1.3843194823989281e+01 4.1593759202808187e+01 -2496 1 0.0 1.2074565790755344e+01 1.2702188403521907e+01 4.0626367357614953e+01 -953 1 0.0 1.3647243561218868e+01 1.3344755471715274e+01 4.2405762666959546e+01 -7991 1 0.0 1.6509536774153013e+01 1.3828478900556608e+01 4.0328272134334199e+01 -954 1 0.0 1.4142456302166122e+01 1.3813819580911094e+01 4.0986071845907347e+01 -7992 1 0.0 1.5678915327383493e+01 1.3860129471298853e+01 3.8971602997640730e+01 -7990 2 0.0 1.5796075206997671e+01 1.3399597434862875e+01 3.9782249558721006e+01 -405 1 0.0 1.4541016979851339e+01 1.1799310270766433e+01 4.3283276047734986e+01 -7274 1 0.0 1.2253065823145107e+01 1.5111818443591861e+01 4.2266863464011180e+01 -2495 1 0.0 1.1586495339205596e+01 1.1598914794041034e+01 3.9497401412544477e+01 -2494 2 0.0 1.1438381803162114e+01 1.2556641668348131e+01 3.9841796269336541e+01 -404 1 0.0 1.3317525417399255e+01 1.2273622182390728e+01 4.4150580955839757e+01 -1199 1 0.0 1.6411566181202588e+01 1.5553102848785564e+01 -2.4858069617422041e-02 -6781 2 0.0 1.2990953382722726e+01 1.6344155217590281e+01 6.7381464365125643e-01 -8635 2 0.0 1.6271737913552741e+01 1.7368232436211915e+01 8.6040546435047105e-01 -6783 1 0.0 1.2973881030068469e+01 1.7360351078139175e+01 8.8139196662996033e-01 -6776 1 0.0 1.5448222793955592e+01 1.6569233508878682e+01 4.1862804089567840e+00 -8637 1 0.0 1.5768341164996265e+01 1.7190941368934350e+01 1.6542173831156439e+00 -6775 2 0.0 1.5650991276196525e+01 1.5880928646243028e+01 3.4800759101710006e+00 -6782 1 0.0 1.2550075163076288e+01 1.6224446255749601e+01 -2.2015712398208662e-01 -6777 1 0.0 1.4758067044690250e+01 1.5476144000103394e+01 3.3156510469429650e+00 -1463 1 0.0 1.2352704009000721e+01 1.6380681515747614e+01 1.0027982982884057e+01 -1291 2 0.0 1.4900118943353361e+01 1.8206725433742591e+01 1.0327364929658021e+01 -6712 2 0.0 1.4595183036198019e+01 1.7765384134482108e+01 5.6196292906938181e+00 -1462 2 0.0 1.3225001905996530e+01 1.6324250922231723e+01 9.6403631494022886e+00 -6713 1 0.0 1.4813819790149237e+01 1.7943018063111438e+01 6.5656429185573746e+00 -1125 1 0.0 1.1158398244155761e+01 1.6893573812147793e+01 6.1321501381540182e+00 -1646 1 0.0 1.6059875247920740e+01 1.8109136464299286e+01 8.8714185769351399e+00 -1645 2 0.0 1.6481449250583967e+01 1.8034296507581818e+01 7.9467268821083579e+00 -1123 2 0.0 1.1776983717335728e+01 1.6799110872263402e+01 5.3997977802739330e+00 -1292 1 0.0 1.4096280912646250e+01 1.7632786697648140e+01 1.0139728996028095e+01 -1124 1 0.0 1.2603592093177312e+01 1.7169534116987975e+01 5.6848590468030746e+00 -1464 1 0.0 1.3288052824735393e+01 1.5674868514029317e+01 8.8809243570564327e+00 -6714 1 0.0 1.4272563507821708e+01 1.8619263244307408e+01 5.3175585197234394e+00 -4528 2 0.0 1.4949626008098065e+01 1.8651724543472941e+01 1.5722841535878924e+01 -6640 2 0.0 1.5309894818640103e+01 1.9011238287939950e+01 1.3006966118657049e+01 -3620 1 0.0 1.2002026819353020e+01 1.6522216576523245e+01 1.4372914175679478e+01 -733 2 0.0 1.3722877017523501e+01 1.6164104516345738e+01 1.4697387764690454e+01 -735 1 0.0 1.4161161556565812e+01 1.6166793591257179e+01 1.3794681070174118e+01 -734 1 0.0 1.3893187694157339e+01 1.7077094278596338e+01 1.5036745963676898e+01 -1293 1 0.0 1.5044240528913779e+01 1.8371492211255475e+01 1.1263656984063998e+01 -6641 1 0.0 1.5248830531430517e+01 1.8944846156662962e+01 1.3970153800348594e+01 -2400 1 0.0 1.6700249612701143e+01 1.6706439850349113e+01 1.3315412122103726e+01 -6300 1 0.0 1.3954231783113860e+01 1.5654974104243740e+01 1.1226762255240818e+01 -4530 1 0.0 1.5631995696858286e+01 1.8340664019708420e+01 1.6403468265413853e+01 -4529 1 0.0 1.4359304733397479e+01 1.9244196514438087e+01 1.6267569288604008e+01 -6112 2 0.0 1.4489622777049080e+01 1.7304451496735687e+01 1.9248665777222314e+01 -6113 1 0.0 1.5192867007465296e+01 1.6804430607588724e+01 1.8813839710383519e+01 -6769 2 0.0 1.2030750745743871e+01 1.6185468851785483e+01 1.9034592279060845e+01 -6138 1 0.0 1.5724853829570065e+01 1.9204622600755876e+01 2.1129288255841850e+01 -6137 1 0.0 1.4546364586832459e+01 1.8427514328007071e+01 2.1077805550275496e+01 -6114 1 0.0 1.3656112677801715e+01 1.6818185945416968e+01 1.9064339745056014e+01 -930 1 0.0 1.4173622330040546e+01 1.8958015137193023e+01 1.8522580997207374e+01 -5634 1 0.0 1.1425191405473281e+01 1.7060397380091111e+01 2.0946214011259428e+01 -6136 2 0.0 1.5149457544942909e+01 1.8766864604972341e+01 2.1733005430224132e+01 -6770 1 0.0 1.1399120251017019e+01 1.6322582218028302e+01 1.8325083645707739e+01 -4385 1 0.0 1.3472892773033657e+01 1.7047575971951055e+01 2.6363797308889282e+01 -5830 2 0.0 1.5413562886139085e+01 1.6775203335173305e+01 2.4283445632378324e+01 -5832 1 0.0 1.6220973916728187e+01 1.6463837236991768e+01 2.4697153498362873e+01 -4384 2 0.0 1.3913730499005400e+01 1.7929947127103826e+01 2.6173626137910482e+01 -7382 1 0.0 1.2085268456013214e+01 1.6342344324053126e+01 2.3299636608433421e+01 -4386 1 0.0 1.4471534258161171e+01 1.7771081002090828e+01 2.5404986713540904e+01 -5831 1 0.0 1.5590244552879085e+01 1.7203284775855217e+01 2.3428276616275991e+01 -7383 1 0.0 1.3553253248432025e+01 1.6248077257091925e+01 2.4016907128209912e+01 -7381 2 0.0 1.2667204243795327e+01 1.5814112757345132e+01 2.3903752195600880e+01 -5859 1 0.0 1.5326753524451611e+01 1.8302647818288172e+01 2.7533371999900577e+01 -6445 2 0.0 1.2790703277830961e+01 1.5674626252027174e+01 2.7055501470791739e+01 -799 2 0.0 1.2920483114432848e+01 1.7442985629032822e+01 3.2038433774018060e+01 -2939 1 0.0 1.6517562218359796e+01 1.6538725748874263e+01 2.8518877013201845e+01 -6357 1 0.0 1.4696210792301397e+01 1.8771759772503053e+01 2.9482648469125582e+01 -5857 2 0.0 1.5829514790154853e+01 1.8153854862862790e+01 2.8376799325370222e+01 -6355 2 0.0 1.4083419023060083e+01 1.9055310739451532e+01 3.0194318558776754e+01 -801 1 0.0 1.3537392801926755e+01 1.7805741456845684e+01 3.1387347507936017e+01 -5858 1 0.0 1.6642451536898641e+01 1.8730789850219711e+01 2.8358752499694788e+01 -800 1 0.0 1.2200417417563834e+01 1.7064289783947409e+01 3.1529621152428639e+01 -7904 1 0.0 1.5619198712199303e+01 1.6483164890767473e+01 3.2899556606596875e+01 -1111 2 0.0 1.5509982346025613e+01 1.7717422590163114e+01 3.8518152815438327e+01 -1113 1 0.0 1.6017613995158289e+01 1.7750381479777186e+01 3.7689399399712002e+01 -1112 1 0.0 1.5176728390630931e+01 1.6810976738048655e+01 3.8377784681640634e+01 -6734 1 0.0 1.3055750639467018e+01 1.9313924628564745e+01 3.8602741727100508e+01 -284 1 0.0 1.3851734422829976e+01 1.7361947878680546e+01 3.4339602684199590e+01 -3450 1 0.0 1.1361411572024140e+01 1.5639553381321335e+01 3.8214448686682445e+01 -283 2 0.0 1.3728955674427031e+01 1.7446487745705099e+01 3.5272467328297893e+01 -285 1 0.0 1.2796889847520545e+01 1.7259413626773853e+01 3.5438907653272068e+01 -7903 2 0.0 1.6452798632832579e+01 1.6557157150709784e+01 3.3415229173230543e+01 -6735 1 0.0 1.4155659613726730e+01 1.8837193248233991e+01 3.7559881160633864e+01 -7273 2 0.0 1.1667845817406008e+01 1.5832962929270547e+01 4.2613715809453083e+01 -6041 1 0.0 1.3959254196631830e+01 1.8316702708827844e+01 4.2544294679382517e+01 -6040 2 0.0 1.4227792328118094e+01 1.9193393118626748e+01 4.2275651928803597e+01 -6042 1 0.0 1.3766667500331661e+01 1.9302617173697875e+01 4.1434555020778930e+01 -7275 1 0.0 1.1453997044149986e+01 1.6406744351610552e+01 4.1887529376467199e+01 -7469 1 0.0 1.1186811996537973e+01 1.8781243085410665e+01 4.0774476704590157e+01 -8457 1 0.0 1.6173432283793392e+01 1.9296237677898130e+01 4.2141282602658208e+01 -2833 2 0.0 1.3674756444022867e+01 2.2849090396102039e+01 4.5112403877640590e+00 -5141 1 0.0 1.4358704614455238e+01 2.1336132850332447e+01 3.9457924851920962e+00 -7865 1 0.0 1.2658538447752690e+01 1.9875807147676170e+01 1.3344702013892882e+00 -5142 1 0.0 1.5434574074530072e+01 2.0117166806607798e+01 3.5525271664002651e+00 -5140 2 0.0 1.4523490966210828e+01 2.0329059303263133e+01 3.7354111621991199e+00 -4563 1 0.0 1.3914095902487459e+01 2.0730700213817769e+01 2.2591340774990176e-01 -4326 1 0.0 1.4455693892399038e+01 2.3215675791039622e+01 7.5885533583714282e-01 -7866 1 0.0 1.3932263443588466e+01 1.9794198141476770e+01 2.1814308527238868e+00 -7864 2 0.0 1.3533615355336808e+01 1.9531998367234436e+01 1.3340507682875544e+00 -2909 1 0.0 1.3472945308157936e+01 2.1577566928388940e+01 7.5502154204291427e+00 -2908 2 0.0 1.3445529049234111e+01 2.2488485499248856e+01 7.2556409619152697e+00 -2910 1 0.0 1.2791510080866876e+01 2.2927497209211555e+01 7.8739775031026831e+00 -2834 1 0.0 1.3754541704978211e+01 2.2974033996804756e+01 5.4725005895832997e+00 -1836 1 0.0 1.1372096381051888e+01 2.3174142200301379e+01 9.5564802981235921e+00 -3263 1 0.0 1.3054440173402412e+01 1.9430639956426418e+01 8.1751067231131902e+00 -6829 2 0.0 1.6196761066013824e+01 2.3296505093322491e+01 7.2637327559613940e+00 -6830 1 0.0 1.6365867658918489e+01 2.2292545478832636e+01 7.3153838590698470e+00 -3262 2 0.0 1.3878903923201548e+01 1.9931970959562218e+01 8.0955740525666489e+00 -3264 1 0.0 1.4392288991377502e+01 1.9491774333438681e+01 8.7974068618474508e+00 -1770 1 0.0 1.1247299226792141e+01 2.0950591103240011e+01 5.9935028405138793e+00 -6831 1 0.0 1.5218376466462864e+01 2.3208080972875546e+01 7.4104822388653071e+00 -478 2 0.0 1.2051656749793203e+01 2.1545820467697386e+01 1.5892904408487311e+01 -1938 1 0.0 1.2427375863405111e+01 2.2061565450039222e+01 1.2238623127370836e+01 -6642 1 0.0 1.5944202246476376e+01 1.9811848480880080e+01 1.2992294199387256e+01 -5622 1 0.0 1.2603602744182096e+01 2.0956591862695298e+01 1.4132488179032491e+01 -5621 1 0.0 1.3669511654914229e+01 2.0424578773341700e+01 1.3246081419156164e+01 -1636 2 0.0 1.4543649304736908e+01 2.3056252793848252e+01 1.6345799647843233e+01 -479 1 0.0 1.1230565797770453e+01 2.2087422882892977e+01 1.5785077178979119e+01 -5620 2 0.0 1.2726786754904868e+01 2.0679287854343947e+01 1.3214377396378119e+01 -1936 2 0.0 1.2160065134821522e+01 2.2848201972157071e+01 1.1669842109713134e+01 -105 1 0.0 1.1652798256069493e+01 1.9646930604102351e+01 1.1145221627513626e+01 -1638 1 0.0 1.3734049525197046e+01 2.2611442724904023e+01 1.6050462421960408e+01 -6530 1 0.0 1.6665182970746315e+01 2.2490910169856651e+01 1.3105405403750854e+01 -3958 2 0.0 1.1473020000766095e+01 2.1080662726913918e+01 1.8651071324411202e+01 -5386 2 0.0 1.5534949151455542e+01 2.1650337619602400e+01 1.9801293875885598e+01 -5388 1 0.0 1.5203673768415154e+01 2.2340206848958051e+01 2.0341230515030830e+01 -3959 1 0.0 1.1469214120478672e+01 2.1727202007963232e+01 1.9391109085434710e+01 -5387 1 0.0 1.6453207747346539e+01 2.1984343862946062e+01 1.9491114198305986e+01 -928 2 0.0 1.3941817707389824e+01 1.9846152662337850e+01 1.8131213369227936e+01 -929 1 0.0 1.4740775377733158e+01 2.0381572684091193e+01 1.8246381730595097e+01 -3960 1 0.0 1.2316262510440145e+01 2.0674631536681723e+01 1.8596184364863216e+01 -480 1 0.0 1.1917899214206576e+01 2.1082081394174242e+01 1.6725492297799693e+01 -3601 2 0.0 1.3598196857321719e+01 2.0910852787260197e+01 2.5876378290885444e+01 -2556 1 0.0 1.3581520300434693e+01 2.2022701328041265e+01 2.7057174505612185e+01 -2178 1 0.0 1.3557637013698557e+01 2.0393676729859529e+01 2.2771034754010039e+01 -3603 1 0.0 1.3393873795538548e+01 2.1074981910492156e+01 2.4935707886348638e+01 -8620 2 0.0 1.6579666896913725e+01 2.1153616451655878e+01 2.6345183788697121e+01 -2176 2 0.0 1.3159964105440430e+01 2.1127483581156152e+01 2.3265660258412478e+01 -8621 1 0.0 1.5712736346233815e+01 2.0837986170342926e+01 2.6018397494231053e+01 -2177 1 0.0 1.2211056757346451e+01 2.0998821802397131e+01 2.3218134175363950e+01 -3602 1 0.0 1.3091463432712199e+01 2.0133849675609742e+01 2.6185121921412811e+01 -5800 2 0.0 1.5575627547739442e+01 2.1947714564395184e+01 2.9213963082327378e+01 -2554 2 0.0 1.3358905345173827e+01 2.2609105974732771e+01 2.7889367669021915e+01 -5802 1 0.0 1.4739994015029895e+01 2.2279761613796371e+01 2.8831485015356765e+01 -2169 1 0.0 1.5306558742441469e+01 2.0175519592022489e+01 3.1283608565221552e+01 -4399 2 0.0 1.1726611716858125e+01 2.3309400871714942e+01 3.0185676033117179e+01 -2167 2 0.0 1.5872191963333428e+01 2.0711813692194333e+01 3.1880679035194245e+01 -2168 1 0.0 1.6115040413809332e+01 2.1470277885485579e+01 3.1291698801155952e+01 -5801 1 0.0 1.6000244163826054e+01 2.1484051942080598e+01 2.8438447629927381e+01 -4400 1 0.0 1.2334155433286639e+01 2.2987779263588838e+01 2.9479574161717178e+01 -4401 1 0.0 1.1440008849489283e+01 2.2433108545830098e+01 3.0558189599290053e+01 -7474 2 0.0 1.2033883307471051e+01 2.0574984806426244e+01 2.9102221913587648e+01 -7476 1 0.0 1.2320693443673465e+01 2.1065917232653913e+01 2.8293930589709412e+01 -6356 1 0.0 1.3443974289740261e+01 1.9735220686514975e+01 2.9864332171582518e+01 -7475 1 0.0 1.1189406737412909e+01 2.0191207914937351e+01 2.8892205697177829e+01 -3146 1 0.0 1.5626953266036390e+01 2.1600730874655337e+01 3.6592046264608442e+01 -6898 2 0.0 1.3796622836028972e+01 2.2376148772007632e+01 3.3989207020834328e+01 -6728 1 0.0 1.2065629373812019e+01 2.2264939726039600e+01 3.4237743923981895e+01 -6504 1 0.0 1.2015348017658900e+01 1.9638757542330264e+01 3.6402550347275778e+01 -3147 1 0.0 1.4170911999990148e+01 2.1282578342502678e+01 3.6909979510842433e+01 -6733 2 0.0 1.3556196437129726e+01 1.9579030734637531e+01 3.7766335755947409e+01 -6900 1 0.0 1.4319687176210756e+01 2.1811807028775245e+01 3.3432907472796430e+01 -6727 2 0.0 1.1086399031954418e+01 2.2048690534706171e+01 3.4189830932217859e+01 -6899 1 0.0 1.4217389226026020e+01 2.2255371051821324e+01 3.4866886865063250e+01 -3145 2 0.0 1.4706450638806402e+01 2.1977542620907311e+01 3.6514269610843485e+01 -6846 1 0.0 1.6457788396402165e+01 2.0662594802870174e+01 3.3734865514908819e+01 -6502 2 0.0 1.1137332324856958e+01 1.9935076739594852e+01 3.6023652532215422e+01 -6503 1 0.0 1.1231547070909855e+01 2.0809102750432842e+01 3.5500443552687472e+01 -4874 1 0.0 1.1653189632638854e+01 2.0931654776916201e+01 3.9770412423349967e+01 -5247 1 0.0 1.5776310486161584e+01 2.2432873221575658e+01 4.1237987374277765e+01 -4873 2 0.0 1.2065033766249936e+01 2.0196253332112612e+01 4.0281959478314491e+01 -4875 1 0.0 1.2008950101178302e+01 2.0532649444207074e+01 4.1214610778631112e+01 -5245 2 0.0 1.4860069719067623e+01 2.2701211166464034e+01 4.1479662068596738e+01 -4562 1 0.0 1.4224755523393663e+01 2.1270859773895552e+01 4.3454442505577859e+01 -8242 2 0.0 1.1501385617439846e+01 2.2960350085210990e+01 4.3714072480365985e+01 -4561 2 0.0 1.3864223765938689e+01 2.1540708129639114e+01 4.4327798596738504e+01 -6648 1 0.0 1.1400872690514580e+01 2.3133820565191872e+01 3.9408912129349588e+01 -8244 1 0.0 1.2361975179893582e+01 2.2578911571443253e+01 4.4075314711875961e+01 -5808 1 0.0 1.1681129721065204e+01 2.5678898242462889e+01 1.4719255112817091e+00 -4324 2 0.0 1.5106989154243051e+01 2.3963186633729574e+01 9.0440260555228869e-01 -5807 1 0.0 1.1252511522929675e+01 2.6726245729399938e+01 5.3456107254913099e-01 -6882 1 0.0 1.4080012576384719e+01 2.6294540528255361e+01 3.1218166459544392e+00 -6881 1 0.0 1.5362001273477450e+01 2.5589188119304282e+01 3.6308685350013383e+00 -5806 2 0.0 1.1286306730792145e+01 2.5762705771262137e+01 5.8503057300285721e-01 -6880 2 0.0 1.4499664172834805e+01 2.5429909242637390e+01 3.1951312712858666e+00 -2835 1 0.0 1.3753947665154943e+01 2.3733058849315853e+01 4.0163902521070858e+00 -4325 1 0.0 1.4885104304925155e+01 2.4391391842008034e+01 1.7280935134616637e+00 -8060 1 0.0 1.6741524168153472e+01 2.3566172265647673e+01 5.4446152025979555e-01 -5025 1 0.0 1.5191309525617168e+01 2.6047555547275092e+01 7.1567451177253831e+00 -1834 2 0.0 1.1222254913950801e+01 2.3453843789136421e+01 8.6613102781947706e+00 -5023 2 0.0 1.5216402515501210e+01 2.6147755335287826e+01 8.1460698521797124e+00 -5024 1 0.0 1.4296412169738694e+01 2.6163268375466885e+01 8.5106533000529350e+00 -3117 1 0.0 1.2127137418606468e+01 2.5215979230851563e+01 8.8131900637390803e+00 -1405 2 0.0 1.1229109096840601e+01 2.4655672626917863e+01 6.0711983399391451e+00 -3115 2 0.0 1.2355725678354368e+01 2.6100360379698426e+01 8.6105836343456090e+00 -3116 1 0.0 1.1964493641806840e+01 2.6705158526265937e+01 9.2605970949485208e+00 -6863 1 0.0 1.6561632040865760e+01 2.4174662518729168e+01 5.8202759410682372e+00 -2292 1 0.0 1.2590461143831940e+01 2.6738651944896521e+01 6.9826118554585959e+00 -2291 1 0.0 1.2505665188304031e+01 2.6645059439930542e+01 5.5006651772289796e+00 -2290 2 0.0 1.2755041203251686e+01 2.7286267472932607e+01 6.1873471757421390e+00 -1173 1 0.0 1.6657229462874188e+01 2.5474335435020777e+01 1.0726712296124756e+01 -4219 2 0.0 1.1242553450461822e+01 2.6576677910135889e+01 1.3255973480587084e+01 -5163 1 0.0 1.4089511149010656e+01 2.4762201303152821e+01 1.3068809582519474e+01 -4221 1 0.0 1.2171215296379165e+01 2.6298518263724485e+01 1.3043313714737996e+01 -5162 1 0.0 1.4264768971323704e+01 2.5704450134265741e+01 1.1897803373485042e+01 -1937 1 0.0 1.2887875526273708e+01 2.3495785459480288e+01 1.1878803290980075e+01 -37 2 0.0 1.5491991480253285e+01 2.3965426252605877e+01 1.3854704178780024e+01 -5161 2 0.0 1.3543898566663715e+01 2.5274441192647448e+01 1.2397078628491299e+01 -39 1 0.0 1.6211839091835678e+01 2.4638493134962037e+01 1.3855123280663838e+01 -38 1 0.0 1.5511232512184405e+01 2.3578642304923790e+01 1.4776138642578028e+01 -1171 2 0.0 1.6388751989268581e+01 2.5983937756215024e+01 1.1517301453934252e+01 -1172 1 0.0 1.5959283894143443e+01 2.6775182230819354e+01 1.1136047964635797e+01 -3807 1 0.0 1.4917532653753357e+01 2.6957125194152653e+01 1.6161444375986765e+01 -1637 1 0.0 1.4295474149930607e+01 2.3932055687293968e+01 1.6615495688846142e+01 -5137 2 0.0 1.4178889669181583e+01 2.6973023100859983e+01 1.9472800514024897e+01 -4319 1 0.0 1.1303720207098950e+01 2.6328586203837460e+01 1.9948029413077414e+01 -3285 1 0.0 1.2797696340212756e+01 2.6601965296693304e+01 2.1450491374111110e+01 -3805 2 0.0 1.4977578984488510e+01 2.6060925229594137e+01 1.6648737929901923e+01 -3806 1 0.0 1.4516114324679055e+01 2.6255370739147295e+01 1.7472330273294290e+01 -8019 1 0.0 1.4873248985314191e+01 2.4586299188494426e+01 2.5822619930898629e+01 -3284 1 0.0 1.2320185395710753e+01 2.5927203487394422e+01 2.2820027948636735e+01 -3283 2 0.0 1.2278740329119522e+01 2.6735558932943317e+01 2.2301209435749680e+01 -2555 1 0.0 1.3411832178448794e+01 2.3539073009171389e+01 2.7525172550243703e+01 -6424 2 0.0 1.3701649245610792e+01 2.5561993149956969e+01 2.6846626240021752e+01 -6425 1 0.0 1.2835599693452163e+01 2.6067529781231734e+01 2.6894400166259359e+01 -8017 2 0.0 1.5717976139525732e+01 2.4425322733355397e+01 2.5326172254704616e+01 -7816 2 0.0 1.2118800562072833e+01 2.4166590954013472e+01 2.3250436229624754e+01 -7817 1 0.0 1.1453101536303631e+01 2.4178776137194017e+01 2.4028610904844548e+01 -8018 1 0.0 1.5572586165267113e+01 2.3588724269600220e+01 2.4727032492081488e+01 -7818 1 0.0 1.2769289578940297e+01 2.3473797810318207e+01 2.3378540508329241e+01 -8197 2 0.0 1.3048973576320584e+01 2.6619195813573874e+01 3.1726891621978307e+01 -1606 2 0.0 1.4861165567617327e+01 2.7210991022337534e+01 2.8777465739237638e+01 -8199 1 0.0 1.3473604608511302e+01 2.5866504957190184e+01 3.2165876371571997e+01 -8198 1 0.0 1.3580755382670572e+01 2.6794476607156231e+01 3.0920136330665979e+01 -1608 1 0.0 1.5715362589140927e+01 2.6754753530155579e+01 2.8714019397221371e+01 -1081 2 0.0 1.6488620184720119e+01 2.6858585685228622e+01 3.3122271491800760e+01 -6426 1 0.0 1.4158053469183040e+01 2.6013017483230740e+01 2.7606271735719073e+01 -3690 1 0.0 1.3578725100379140e+01 2.4018000319540125e+01 3.6874294737693461e+01 -6815 1 0.0 1.3723836021860311e+01 2.6784165698296032e+01 3.7791891584177577e+01 -3190 2 0.0 1.4278910222863615e+01 2.5243397292898599e+01 3.4109534116817784e+01 -3688 2 0.0 1.2883047635912458e+01 2.4732488184569487e+01 3.7110858836217787e+01 -3191 1 0.0 1.3388860876179727e+01 2.5043020425597728e+01 3.4456667541364112e+01 -3192 1 0.0 1.4474907863830589e+01 2.4340672476065766e+01 3.3838276653498298e+01 -3689 1 0.0 1.2307170846393687e+01 2.4404244547968286e+01 3.7843728749634366e+01 -1082 1 0.0 1.5874990676159783e+01 2.6293852769658205e+01 3.3576057558817965e+01 -1670 1 0.0 1.5813168827724418e+01 2.5989651597479288e+01 3.8717309655209121e+01 -7827 1 0.0 1.2221869065240465e+01 2.6774782851221499e+01 4.1447137814459595e+01 -1669 2 0.0 1.6698663434609330e+01 2.6360793808475368e+01 3.8776456965383304e+01 -1268 1 0.0 1.4347718991971975e+01 2.5522977474501786e+01 4.3000954453623550e+01 -7826 1 0.0 1.1419626662365957e+01 2.6176665348819014e+01 4.2570757541275739e+01 -7825 2 0.0 1.2201654398731360e+01 2.5973754966848549e+01 4.2048480395605196e+01 -1269 1 0.0 1.5239719610936383e+01 2.4645187106276605e+01 4.3995360572978072e+01 -446 1 0.0 1.2279555830434509e+01 2.4542268355312171e+01 4.0915137415050125e+01 -1267 2 0.0 1.5191018240933204e+01 2.5001251435849859e+01 4.3038492974539423e+01 -445 2 0.0 1.2600285106164193e+01 2.4028400615382800e+01 4.0121786758884596e+01 -5246 1 0.0 1.4995389209617512e+01 2.3426919961477626e+01 4.2091387626818005e+01 -8243 1 0.0 1.1480421355896137e+01 2.3931629317106289e+01 4.3810094875986778e+01 -447 1 0.0 1.3457887613131959e+01 2.3580545677146745e+01 4.0313150806677058e+01 -1315 2 0.0 1.5850126765785788e+01 2.8318476989780137e+01 4.1775454220488661e-01 -4980 1 0.0 1.3993524159778227e+01 2.8934339460124910e+01 3.6052073086606606e+00 -4978 2 0.0 1.4414246661084700e+01 2.8227682463620592e+01 3.1040208621001537e+00 -4979 1 0.0 1.5032249464027833e+01 2.8572106608688944e+01 2.4388454147843914e+00 -1317 1 0.0 1.6166511965248091e+01 2.7444593908414799e+01 7.4187116426628719e-01 -6291 1 0.0 1.6327681134669948e+01 3.1138354599977767e+01 2.9987286412873719e+00 -1333 2 0.0 1.1512382744635302e+01 2.8790074310416948e+01 9.2382146838670964e-01 -1335 1 0.0 1.1165025790571333e+01 2.9525556456745790e+01 3.2759004190426355e-01 -6289 2 0.0 1.6586270660930428e+01 3.0389898385661169e+01 3.5964983855550146e+00 -1334 1 0.0 1.2471005784719281e+01 2.8896561193184500e+01 1.1628211080272501e+00 -1316 1 0.0 1.5121659522286166e+01 2.8096768253917318e+01 -1.9924824743175112e-01 -7975 2 0.0 1.5351745762810221e+01 2.8279296820434585e+01 1.0652865143177225e+01 -7976 1 0.0 1.5044498160320320e+01 2.8670422763741076e+01 9.8149035432308054e+00 -6250 2 0.0 1.5422099682530440e+01 2.8559116555467313e+01 6.0901068894963677e+00 -162 1 0.0 1.4632504346144346e+01 2.9687124161796593e+01 7.3533279951411146e+00 -6251 1 0.0 1.4702298732363772e+01 2.7918027213950229e+01 6.0843984182428805e+00 -161 1 0.0 1.5217167903162418e+01 3.0717973669889574e+01 8.1800969553383389e+00 -160 2 0.0 1.4518726679928431e+01 3.0094548862288221e+01 8.1899721478747765e+00 -1734 1 0.0 1.2970169427704665e+01 3.0994517066156011e+01 9.1443944455217423e+00 -5888 1 0.0 1.1078199923059074e+01 2.8399479588870612e+01 5.6800113990528684e+00 -8380 2 0.0 1.1211187893226557e+01 2.7732855070628876e+01 1.0733345436428719e+01 -6252 1 0.0 1.5462721807750720e+01 2.9036775494185346e+01 5.2663425770737931e+00 -5652 1 0.0 1.1530520823521078e+01 3.0872072497251693e+01 1.1250865113840081e+01 -6786 1 0.0 1.2859678024741592e+01 2.9436825187394096e+01 1.2609251529155857e+01 -1976 1 0.0 1.1618582099244978e+01 2.7447703783488883e+01 1.5169013083019744e+01 -5077 2 0.0 1.4335614487403831e+01 2.8719828349951694e+01 1.6028783943365742e+01 -6784 2 0.0 1.3793994012123113e+01 2.9250706790110094e+01 1.2666058057046651e+01 -7716 1 0.0 1.6274069296824951e+01 3.0991977789969777e+01 1.2541140151879631e+01 -7714 2 0.0 1.5903421591692965e+01 3.0677147366727887e+01 1.3386908026796624e+01 -6785 1 0.0 1.4289913235363541e+01 3.0068058133507559e+01 1.2973087590397128e+01 -5078 1 0.0 1.4479579460022688e+01 2.8824714801413528e+01 1.5029739109447029e+01 -1977 1 0.0 1.2488415562384860e+01 2.8258586299885710e+01 1.6251441312154345e+01 -7977 1 0.0 1.4794898759961486e+01 2.8870235528979229e+01 1.1233983451880583e+01 -1975 2 0.0 1.1687359156476038e+01 2.7780552433383463e+01 1.6087630414780314e+01 -5138 1 0.0 1.5042738643777529e+01 2.7405046718884211e+01 1.9663672896980660e+01 -7584 1 0.0 1.2162453947952836e+01 2.9658611413928902e+01 1.9909829970576759e+01 -7582 2 0.0 1.2085572923452480e+01 2.8692332798150019e+01 1.9755354462109715e+01 -7583 1 0.0 1.1292910106620475e+01 2.8594012531870860e+01 1.9183706024072904e+01 -5139 1 0.0 1.3656971826622097e+01 2.7805210354145093e+01 1.9442942381373399e+01 -5079 1 0.0 1.4671490984017096e+01 2.9561342032470957e+01 1.6428520296602755e+01 -8619 1 0.0 1.3408228055857171e+01 2.8746293842182546e+01 2.4420131324502314e+01 -7409 1 0.0 1.1238154778097686e+01 2.9715487956329362e+01 2.3856666522060166e+01 -7410 1 0.0 1.1595700331017639e+01 3.0527699169533140e+01 2.5126842464394905e+01 -8543 1 0.0 1.5949882803060721e+01 3.0381808347294228e+01 2.6734073850953461e+01 -7482 1 0.0 1.5841461576126594e+01 2.7906823435186396e+01 2.2845083978832221e+01 -5645 1 0.0 1.5494409603105728e+01 2.8126083803397112e+01 2.5341540080264100e+01 -8617 2 0.0 1.3775725413080419e+01 2.7864716348719188e+01 2.4470029724837381e+01 -7408 2 0.0 1.1995292373353168e+01 2.9944986206156990e+01 2.4457765891729110e+01 -7480 2 0.0 1.6540619133164093e+01 2.8548003409447759e+01 2.2639282440270769e+01 -560 1 0.0 1.2022256854447361e+01 2.8244653374538707e+01 2.5892698659891039e+01 -5644 2 0.0 1.6037507508448066e+01 2.8501110384002601e+01 2.6098984519365473e+01 -8542 2 0.0 1.5611638451115324e+01 3.1015541029112327e+01 2.7432179814089057e+01 -6996 1 0.0 1.6431755971447913e+01 3.0481848106692052e+01 2.2960335102267543e+01 -561 1 0.0 1.1160014699853374e+01 2.8104693255783239e+01 2.7189724278849550e+01 -559 2 0.0 1.1609600995944673e+01 2.7551537643944631e+01 2.6508397345388051e+01 -8618 1 0.0 1.3496421887550010e+01 2.7470892032825240e+01 2.3641039221204551e+01 -1607 1 0.0 1.4851661933189620e+01 2.7671319559446165e+01 2.7934955064542923e+01 -640 2 0.0 1.3648827982112238e+01 3.0093360119309413e+01 3.0656679452243733e+01 -642 1 0.0 1.4452947181455226e+01 3.0101765542264658e+01 3.0084713187044077e+01 -641 1 0.0 1.3897892924665188e+01 3.0874613188946100e+01 3.1257850077405024e+01 -3357 1 0.0 1.1135782204554337e+01 2.7590185039032495e+01 3.1449209159072904e+01 -6816 1 0.0 1.4211081523841317e+01 2.8193393873036317e+01 3.8012845200404414e+01 -7965 1 0.0 1.6242227155552165e+01 2.8532654457974818e+01 3.3777757013442738e+01 -3646 2 0.0 1.3033598003470480e+01 2.8395224752644243e+01 3.4238230537805009e+01 -3077 1 0.0 1.1792410793700599e+01 2.7622211824130886e+01 3.5433569986004727e+01 -7389 1 0.0 1.5753895006502155e+01 2.9157365568720177e+01 3.6293980794094139e+01 -7388 1 0.0 1.6252442859123310e+01 2.8025362920212785e+01 3.7309759005942936e+01 -7387 2 0.0 1.5553807610168969e+01 2.8710242660913281e+01 3.7130668207577600e+01 -3647 1 0.0 1.3910391718739641e+01 2.8406214703748734e+01 3.4705629801179796e+01 -7963 2 0.0 1.5985726415130728e+01 2.9377326738427467e+01 3.4207264526945806e+01 -7964 1 0.0 1.5443052917230464e+01 2.9897470899798055e+01 3.3594729112858460e+01 -3525 1 0.0 1.4726219043524546e+01 3.1167646799480885e+01 3.7157492227240638e+01 -6814 2 0.0 1.3634020439487930e+01 2.7536326823965112e+01 3.8405284729287331e+01 -3648 1 0.0 1.3352407281891674e+01 2.7966970877678893e+01 3.3388245441913526e+01 -2826 1 0.0 1.2551803744169588e+01 2.8126460857108704e+01 3.9741974504160510e+01 -7393 2 0.0 1.5727169239001775e+01 3.0915153037094008e+01 4.0829686346845548e+01 -613 2 0.0 1.4186016342870916e+01 2.9011816084585558e+01 4.2259749848543137e+01 -614 1 0.0 1.5062988513213963e+01 2.9401729855032908e+01 4.1946321699014163e+01 -2825 1 0.0 1.2779178980879157e+01 2.8841479766481985e+01 4.1105705956799781e+01 -2824 2 0.0 1.2122609770784358e+01 2.8438267120529034e+01 4.0552847048126566e+01 -615 1 0.0 1.3786168347086335e+01 2.9791831988194044e+01 4.2753161447124810e+01 -7394 1 0.0 1.5150935106470572e+01 3.1072760266201023e+01 4.0080425956016512e+01 -4517 1 0.0 1.4827621102936803e+01 3.4291441280178965e+01 3.3266131680722895e+00 -3694 2 0.0 1.2939717824607010e+01 3.3051522331569011e+01 1.2416149045535880e+00 -3696 1 0.0 1.2889670064255053e+01 3.2435624881146353e+01 2.0254366375071382e+00 -8000 1 0.0 1.1898421812472284e+01 3.4628453761952514e+01 8.6055667749602138e-01 -3695 1 0.0 1.3707494398140566e+01 3.3636193232714149e+01 1.4641538831362646e+00 -4516 2 0.0 1.5092749286499229e+01 3.4594250098509747e+01 2.4813888850997174e+00 -6649 2 0.0 1.3351027023533788e+01 3.1288605015129281e+01 3.6380464470508462e+00 -6079 2 0.0 1.5091576617274645e+01 3.2878886118212307e+01 5.0510114028790660e+00 -1686 1 0.0 1.6626049547450879e+01 3.3340973952917963e+01 2.2772204509897804e+00 -6651 1 0.0 1.3975567449696250e+01 3.1809061623418614e+01 4.1350199921122144e+00 -6650 1 0.0 1.2601296292868543e+01 3.1310556687416195e+01 4.1639689812689937e+00 -869 1 0.0 1.3841868786646106e+01 3.4211710081562877e+01 7.7422777168109906e+00 -870 1 0.0 1.4576658865588302e+01 3.4132849198514030e+01 9.1578353705518953e+00 -3941 1 0.0 1.2823921132387188e+01 3.3124796006546084e+01 1.0661053567826819e+01 -868 2 0.0 1.4742298607777776e+01 3.4348561035204128e+01 8.2323181809104522e+00 -5351 1 0.0 1.1927385947814351e+01 3.3164824681119711e+01 6.4688344147868913e+00 -3940 2 0.0 1.3675206026768073e+01 3.3626006951639290e+01 1.0808743603346894e+01 -5352 1 0.0 1.1930492546586565e+01 3.4671991865489147e+01 6.2991678132350302e+00 -5350 2 0.0 1.2577340359841786e+01 3.3912417298153009e+01 6.4861385057813283e+00 -6081 1 0.0 1.4460734164434674e+01 3.3407292191943064e+01 5.6567012974632469e+00 -6080 1 0.0 1.5606710556680227e+01 3.2414492522303313e+01 5.7182736320016989e+00 -3294 1 0.0 1.5798507160610960e+01 3.2997938914353199e+01 8.0787371382254154e+00 -1732 2 0.0 1.2196775228948734e+01 3.1489261320490872e+01 9.5210126827652743e+00 -1733 1 0.0 1.1587750514950947e+01 3.1508271965110865e+01 8.7814662397471572e+00 -3292 2 0.0 1.6293134232384979e+01 3.2166168160315280e+01 7.9308061590907712e+00 -3826 2 0.0 1.6059728412346100e+01 3.3829217739843081e+01 1.5681775060490708e+01 -3828 1 0.0 1.6136943905946836e+01 3.4713279691025683e+01 1.6059573595426432e+01 -3827 1 0.0 1.6561228681631654e+01 3.3835496517034969e+01 1.4790914802703906e+01 -1345 2 0.0 1.4078998547175869e+01 3.2817490941841996e+01 1.3477190891899971e+01 -2040 1 0.0 1.1452062593104483e+01 3.4588851499476313e+01 1.4472849885396123e+01 -1346 1 0.0 1.4044735625785284e+01 3.3434523521335542e+01 1.2734942893559262e+01 -2039 1 0.0 1.1195055368027631e+01 3.3254083218123931e+01 1.3829075103869947e+01 -7715 1 0.0 1.5509072237293001e+01 3.1499174971267870e+01 1.3769189200467441e+01 -1347 1 0.0 1.4295596375807310e+01 3.3409044017099333e+01 1.4248285914175337e+01 -8314 2 0.0 1.1619775702510266e+01 3.1418325187957691e+01 1.6025516639204568e+01 -3867 1 0.0 1.3544552924452743e+01 3.1527686310314483e+01 1.6256779978832270e+01 -3866 1 0.0 1.4948758984567590e+01 3.2185282644346593e+01 1.6203146458726302e+01 -8315 1 0.0 1.1164310649350634e+01 3.2273452643418544e+01 1.6327715668096438e+01 -3942 1 0.0 1.3318484426125242e+01 3.4589546005116354e+01 1.0964520587125918e+01 -2374 2 0.0 1.1624907001212064e+01 3.2293425970793763e+01 2.0444850676873848e+01 -2375 1 0.0 1.1135157602975571e+01 3.3132741637944960e+01 2.0406365509525060e+01 -7672 2 0.0 1.3598965431054410e+01 3.3056369499633519e+01 1.8762899465829868e+01 -2376 1 0.0 1.2426426386877203e+01 3.2488718499810780e+01 1.9883897681359961e+01 -2406 1 0.0 1.2422955926631099e+01 3.4209736282610400e+01 1.7820021334718600e+01 -7673 1 0.0 1.4086628028989555e+01 3.2281948552517164e+01 1.8354732816751635e+01 -6180 1 0.0 1.5930809624500672e+01 3.4323971513759297e+01 2.0231192754418064e+01 -6178 2 0.0 1.5959734489149596e+01 3.4271542859326956e+01 1.9267799851420929e+01 -7674 1 0.0 1.4307861467073780e+01 3.3731888923842220e+01 1.9084264947580220e+01 -3865 2 0.0 1.4461249506741160e+01 3.1407543494969957e+01 1.6581866662495269e+01 -2404 2 0.0 1.1920347941732270e+01 3.4970171488340895e+01 1.7464785907082053e+01 -6179 1 0.0 1.6309591053098863e+01 3.5175781436750022e+01 1.9000265393777500e+01 -8544 1 0.0 1.4777788930376701e+01 3.1362187065375871e+01 2.6984690199910450e+01 -583 2 0.0 1.3252256248828244e+01 3.2021493135224702e+01 2.2895434699631380e+01 -2640 1 0.0 1.3268828335975011e+01 3.4646651794004953e+01 2.6092720526080907e+01 -6833 1 0.0 1.1778147120344100e+01 3.4877758448550679e+01 2.2710816913319608e+01 -2110 2 0.0 1.3703052528645239e+01 3.2804165765739988e+01 2.5855778340317205e+01 -1027 2 0.0 1.1163473736247306e+01 3.1991164313727005e+01 2.6168360587851328e+01 -2111 1 0.0 1.2797492622363063e+01 3.2482408800224512e+01 2.6025142696234145e+01 -4967 1 0.0 1.4575239610893528e+01 3.3579893912270222e+01 2.2477506739739315e+01 -2112 1 0.0 1.3849986029614582e+01 3.3032780174305898e+01 2.4894932529862324e+01 -4968 1 0.0 1.4311746446014139e+01 3.5049909386766643e+01 2.2389244623826990e+01 -4966 2 0.0 1.4976959893697170e+01 3.4416901745317716e+01 2.2176624764927510e+01 -6994 2 0.0 1.6131741099131087e+01 3.1401708532609497e+01 2.2867840717027221e+01 -6995 1 0.0 1.5167287663122950e+01 3.1300407723973855e+01 2.2862941196267531e+01 -1029 1 0.0 1.1168164101240643e+01 3.2048314870721953e+01 2.7131272889919710e+01 -584 1 0.0 1.2702543804010334e+01 3.1457493081427252e+01 2.3553302128467159e+01 -8525 1 0.0 1.6679613929254902e+01 3.4490868414382135e+01 2.7362528524416398e+01 -585 1 0.0 1.2594433765128690e+01 3.2323588596213050e+01 2.2212643336758024e+01 -5076 1 0.0 1.3491692748820311e+01 3.3376594467087408e+01 2.9104382134725693e+01 -3634 2 0.0 1.1377730949602093e+01 3.1636752743220104e+01 2.9244924365901383e+01 -268 2 0.0 1.5022271718043061e+01 3.2484504169258045e+01 3.2100747095129520e+01 -5074 2 0.0 1.4205873195318500e+01 3.3828270817197215e+01 2.9578875682276202e+01 -270 1 0.0 1.4497304731438581e+01 3.2913980127124091e+01 3.1361075660372652e+01 -5075 1 0.0 1.4915791075289027e+01 3.3897166636258198e+01 2.8900708983061591e+01 -269 1 0.0 1.5903523504736476e+01 3.2569102758363996e+01 3.1811493190538602e+01 -8524 2 0.0 1.6051056207500856e+01 3.5018224381704975e+01 2.7948442556372608e+01 -3635 1 0.0 1.2251154347699112e+01 3.1307612662500230e+01 2.9669123678970202e+01 -6512 1 0.0 1.5022796227775556e+01 3.3849042511281198e+01 3.4981365156040980e+01 -6513 1 0.0 1.5871138471594620e+01 3.4846137367407501e+01 3.5974224326356961e+01 -6511 2 0.0 1.5930967753181989e+01 3.4054884054718400e+01 3.5405097312912730e+01 -2313 1 0.0 1.2325272392902921e+01 3.4723387711302230e+01 3.7355587981753146e+01 -3524 1 0.0 1.5112277185340998e+01 3.2525494740881221e+01 3.7253535595065230e+01 -6976 2 0.0 1.3618357687648770e+01 3.3402350927181992e+01 3.4302585576495076e+01 -6977 1 0.0 1.3060919496638114e+01 3.4160045196368202e+01 3.3949231431455928e+01 -3523 2 0.0 1.4365697441020268e+01 3.1999210020875672e+01 3.7515118442652721e+01 -2312 1 0.0 1.2528678105026604e+01 3.3242481309741805e+01 3.6984979190600910e+01 -2311 2 0.0 1.1820688789451447e+01 3.3818030123430795e+01 3.7247060331783288e+01 -2264 1 0.0 1.1509561938701260e+01 3.2094963369518879e+01 3.4287360077421454e+01 -6978 1 0.0 1.4035099025616972e+01 3.2942309856291971e+01 3.3504186256942702e+01 -855 1 0.0 1.2314030751478763e+01 3.2738185645800975e+01 3.9517024634031458e+01 -7914 1 0.0 1.1585817043566889e+01 3.5087570353816290e+01 4.3289497366738686e+01 -853 2 0.0 1.2919576323418971e+01 3.2747422076918667e+01 4.0302452671419985e+01 -4110 1 0.0 1.1272377887960481e+01 3.1513720116152260e+01 4.3695485470292127e+01 -7912 2 0.0 1.1447910357018928e+01 3.4851225031138014e+01 4.2391762461740669e+01 -8222 1 0.0 1.3781971067833561e+01 3.2205957013704058e+01 4.2742468262738228e+01 -854 1 0.0 1.2479116656027758e+01 3.3042937544005760e+01 4.1161925807827075e+01 -8221 2 0.0 1.3210936572097268e+01 3.1695631094211627e+01 4.3395990204451110e+01 -3225 1 0.0 1.5527906940375683e+01 3.3980486431375596e+01 4.2749761878369625e+01 -3288 1 0.0 1.3679487455978540e+01 3.4731568129114727e+01 4.0220606082937479e+01 -3223 2 0.0 1.5952481240012581e+01 3.3140524185565056e+01 4.2389809706426462e+01 -7395 1 0.0 1.5735621782038304e+01 3.1794032449169784e+01 4.1276988722163921e+01 -3224 1 0.0 1.6604677349421319e+01 3.2924326989111023e+01 4.3090634771127014e+01 -8223 1 0.0 1.3206161156093994e+01 3.2063026562682197e+01 4.4329500158345098e+01 -6852 1 0.0 1.1401764807507927e+01 3.8648764872447757e+01 9.8999356746035572e-01 -6850 2 0.0 1.1372762753089626e+01 3.8108891096882303e+01 1.7766222339079261e+00 -4518 1 0.0 1.5573399843717567e+01 3.5476594538080498e+01 2.5626655756742402e+00 -8001 1 0.0 1.1933213427543778e+01 3.6185719693126423e+01 1.1847826353693378e+00 -6851 1 0.0 1.1854571984452040e+01 3.8662588887447221e+01 2.4108835607966230e+00 -4359 1 0.0 1.6132624396279127e+01 3.7995934642942615e+01 2.3377462014417083e+00 -4357 2 0.0 1.6543932071103132e+01 3.7064964939902453e+01 2.3006812551496827e+00 -7999 2 0.0 1.1461237402886105e+01 3.5522625021713559e+01 6.7652974513679465e-01 -1032 1 0.0 1.4651801846287329e+01 3.9110355367005120e+01 8.6419595886846978e-01 -4358 1 0.0 1.6724114774800722e+01 3.6896963660930453e+01 1.3782252227711158e+00 -5496 1 0.0 1.4856059400645169e+01 3.8040007234067048e+01 6.2392061568391428e+00 -2072 1 0.0 1.2988408239195122e+01 3.7712430925334637e+01 7.9351006884267985e+00 -3818 1 0.0 1.5766204591190515e+01 3.5736882689083984e+01 7.2246214968348097e+00 -2071 2 0.0 1.2351318676744473e+01 3.7154129024660627e+01 8.4159328152033765e+00 -4014 1 0.0 1.1146292712484803e+01 3.5882451135473893e+01 1.0612480401528893e+01 -2073 1 0.0 1.2852246651325403e+01 3.6966748366628892e+01 9.2436422907026792e+00 -3817 2 0.0 1.6136990645390817e+01 3.6618842251480935e+01 7.1013844583562822e+00 -5494 2 0.0 1.3979811159096176e+01 3.8484139703546646e+01 6.2331403528271059e+00 -4611 1 0.0 1.6596754794910130e+01 3.8461576550045137e+01 9.4176917925531445e+00 -333 1 0.0 1.6542490010758975e+01 3.6688746631318963e+01 1.0794728908113493e+01 -4133 1 0.0 1.1107022484459492e+01 3.6381891795617300e+01 5.9018946764441989e+00 -6522 1 0.0 1.5572281929783728e+01 3.8047052392691043e+01 1.6046595819228482e+01 -6520 2 0.0 1.5469821628687773e+01 3.7062965721210524e+01 1.5912015583551273e+01 -5672 1 0.0 1.5489407908375110e+01 3.8843256285090696e+01 1.2498296838203897e+01 -5106 1 0.0 1.3898840967055218e+01 3.6452870709068691e+01 1.5025259729486502e+01 -5671 2 0.0 1.4567953202458288e+01 3.8620749401926055e+01 1.2213233693702163e+01 -5104 2 0.0 1.3001370788461950e+01 3.6081246396031773e+01 1.4915620214935061e+01 -332 1 0.0 1.5486041698285351e+01 3.7008022494398006e+01 1.1847065174317722e+01 -4013 1 0.0 1.1632097798742388e+01 3.5926382149518737e+01 1.2037237737795270e+01 -331 2 0.0 1.6202105054290193e+01 3.6383065479900822e+01 1.1647162131147208e+01 -8276 1 0.0 1.1583805975920788e+01 3.8232206182378611e+01 1.1494145713824697e+01 -5105 1 0.0 1.2318323095970985e+01 3.6827647728096828e+01 1.4729889442443511e+01 -4012 2 0.0 1.1989469895020727e+01 3.6060511460627851e+01 1.1151348886840585e+01 -5673 1 0.0 1.4047008750652456e+01 3.8695040931056404e+01 1.3049811474425287e+01 -5631 1 0.0 1.2200980378788948e+01 3.8836210794056967e+01 1.4757100691766066e+01 -6521 1 0.0 1.5657634177856821e+01 3.6709002819539329e+01 1.6819272779410980e+01 -4934 1 0.0 1.5620426107920322e+01 3.7576045758264918e+01 1.8799327838842103e+01 -2405 1 0.0 1.2424705304859820e+01 3.5380218715572319e+01 1.6771240790880576e+01 -4186 2 0.0 1.2970841339574946e+01 3.7886842896422507e+01 2.1339592176442622e+01 -5750 1 0.0 1.3690571194683088e+01 3.8557045713929469e+01 1.9997398715769030e+01 -4188 1 0.0 1.2366679344535006e+01 3.8590429709164013e+01 2.1635298445878519e+01 -4933 2 0.0 1.6256459610822667e+01 3.6844197759026542e+01 1.8469826080619697e+01 -5749 2 0.0 1.4492668550582151e+01 3.8874387531182443e+01 1.9458685255197135e+01 -4187 1 0.0 1.2671119041897363e+01 3.7043002098318105e+01 2.1731633768937513e+01 -6834 1 0.0 1.2059146351683752e+01 3.5528886096757596e+01 2.4097170968479993e+01 -5879 1 0.0 1.1858002841314507e+01 3.6514760692254505e+01 2.6841174163098778e+01 -8526 1 0.0 1.5789313489225361e+01 3.5777931837324260e+01 2.7438069652516393e+01 -2638 2 0.0 1.2988835474896348e+01 3.5576188460810052e+01 2.5853348022607616e+01 -4468 2 0.0 1.5249661811416512e+01 3.7108375038305596e+01 2.5963579329399661e+01 -2441 1 0.0 1.6157940075837320e+01 3.8050746432524399e+01 2.2628988821042533e+01 -6832 2 0.0 1.2310046458016648e+01 3.5537538667836110e+01 2.3121238133727644e+01 -4469 1 0.0 1.5821349635151840e+01 3.6720975528684974e+01 2.5301403019329694e+01 -2639 1 0.0 1.3790657833880529e+01 3.6144108588950161e+01 2.5920225768687644e+01 -2442 1 0.0 1.4859251041949728e+01 3.8515157811647043e+01 2.2079727271985973e+01 -4470 1 0.0 1.5205512588560113e+01 3.8014935698734270e+01 2.5621882450958729e+01 -2440 2 0.0 1.5715307903898903e+01 3.8831989297900442e+01 2.2272065824439146e+01 -2967 1 0.0 1.3685566322181057e+01 3.6913575753693259e+01 2.9874450710821577e+01 -6198 1 0.0 1.5197813053978592e+01 3.8524628739580862e+01 2.9240459727634217e+01 -6196 2 0.0 1.4431595786818468e+01 3.8368067289154631e+01 2.8681715660867319e+01 -6197 1 0.0 1.4859473516474480e+01 3.8037625206468412e+01 2.7865151936709175e+01 -2966 1 0.0 1.3591642319172760e+01 3.5369190587138512e+01 3.0217302949197045e+01 -279 1 0.0 1.5370709364866853e+01 3.8067647530526891e+01 3.2019143332755803e+01 -2965 2 0.0 1.3364271349207931e+01 3.6242414390769973e+01 3.0583841250857354e+01 -6240 1 0.0 1.3009897159075679e+01 3.6078284897559222e+01 3.2526029633318757e+01 -277 2 0.0 1.5694551526156179e+01 3.8581715013274000e+01 3.1260247290726529e+01 -3926 1 0.0 1.1392353636447373e+01 3.6458219281095118e+01 3.0111844429711926e+01 -4595 1 0.0 1.6109716460775815e+01 3.5868015136910699e+01 3.2916878978468119e+01 -1295 1 0.0 1.4694232880497568e+01 3.7392196002759768e+01 3.5022568160232737e+01 -5874 1 0.0 1.4180913119302717e+01 3.8743826568786218e+01 3.8010798831829149e+01 -6238 2 0.0 1.2705687036232082e+01 3.5727790729078961e+01 3.3381121753545585e+01 -1296 1 0.0 1.3628876497891234e+01 3.7114595285497529e+01 3.6122208317307212e+01 -500 1 0.0 1.2263951653287686e+01 3.6615088099247629e+01 3.7950976416046643e+01 -1294 2 0.0 1.3814468083822590e+01 3.7651390742235030e+01 3.5350824776769585e+01 -4596 1 0.0 1.6648685846835697e+01 3.7228250275521781e+01 3.3453861423392681e+01 -499 2 0.0 1.3080189670650418e+01 3.6218876256393209e+01 3.7691450702250862e+01 -501 1 0.0 1.3435910476371919e+01 3.5931567360831366e+01 3.8581710392103247e+01 -6324 1 0.0 1.6247727554712853e+01 3.5884347062720032e+01 3.8444583861729996e+01 -6239 1 0.0 1.2812677182551498e+01 3.6468813196382634e+01 3.3970524620052956e+01 -6322 2 0.0 1.6518544506747361e+01 3.5959170260889877e+01 3.7497659948813947e+01 -4594 2 0.0 1.5829138664781262e+01 3.6676390490249076e+01 3.3344902401781653e+01 -145 2 0.0 1.1125560733202031e+01 3.8146330890166233e+01 3.8440407133477223e+01 -2498 1 0.0 1.3042575496925954e+01 3.9054678847764364e+01 3.4553225846765571e+01 -2949 1 0.0 1.3485965210101288e+01 3.8574837732399523e+01 4.3526172634856636e+01 -3286 2 0.0 1.4337865669153810e+01 3.5411133663022056e+01 4.0021224521937839e+01 -3095 1 0.0 1.5161557943041252e+01 3.8450592451028662e+01 4.0526780457206954e+01 -3072 1 0.0 1.4455625559927903e+01 3.5841419605183837e+01 4.4123072162705242e+01 -2948 1 0.0 1.5074676333746137e+01 3.8243922884177145e+01 4.3345390336949748e+01 -2947 2 0.0 1.4329704573561807e+01 3.8439299658954859e+01 4.3990215475668776e+01 -3287 1 0.0 1.4097834945092616e+01 3.6127796816345104e+01 4.0589133694078683e+01 -3094 2 0.0 1.5296809648682615e+01 3.7984298720729058e+01 4.1383276704260965e+01 -3096 1 0.0 1.5842855172438679e+01 3.7178139475576131e+01 4.1237254051087305e+01 -3071 1 0.0 1.5913071992597757e+01 3.5920822077621303e+01 4.3583563960774185e+01 -3070 2 0.0 1.5073902332022449e+01 3.5394348924595931e+01 4.3452725699014422e+01 -5416 2 0.0 1.3076523424739602e+01 4.2377111717388289e+01 3.3136245790043675e+00 -1031 1 0.0 1.4288635878319267e+01 3.9488900331556799e+01 2.3738157882089581e+00 -3526 2 0.0 1.3093337910096182e+01 4.1266464762272783e+01 7.5733829504960148e-01 -7070 1 0.0 1.2502382929153692e+01 4.2842315667018397e+01 4.9321133770575329e+00 -3527 1 0.0 1.2527993670392869e+01 4.0693335660660971e+01 2.3723925004604007e-01 -2727 1 0.0 1.2797310267173666e+01 4.0682250928340366e+01 3.4086027986728533e+00 -1030 2 0.0 1.5024508682856014e+01 3.9367339413981654e+01 1.7401278056508325e+00 -3528 1 0.0 1.4018411604336260e+01 4.1089332659794515e+01 3.3543400017190661e-01 -5417 1 0.0 1.2333544130054923e+01 4.2801487077976191e+01 2.8060155119579622e+00 -5418 1 0.0 1.3863119426455171e+01 4.2871076368450886e+01 2.9614068314850877e+00 -2725 2 0.0 1.2693239420597381e+01 3.9711243274950789e+01 3.6693047974978019e+00 -3492 1 0.0 1.3068781368973987e+01 4.2677506436769740e+01 -1.7189807385302730e-01 -2726 1 0.0 1.3218446135016725e+01 3.9638615470125409e+01 4.4979268914287367e+00 -7972 2 0.0 1.5013148204899668e+01 4.1634956817811165e+01 6.7073370821719420e+00 -7973 1 0.0 1.5231522477552941e+01 4.2407366676354727e+01 6.1533160193241105e+00 -7071 1 0.0 1.2072161401256283e+01 4.2667488593786935e+01 6.4414789539190691e+00 -7681 2 0.0 1.2429461162973144e+01 4.1404129995615804e+01 8.0769313095702042e+00 -7974 1 0.0 1.4137767210197962e+01 4.1856336299719246e+01 6.9951603158589428e+00 -4247 1 0.0 1.6253112267985902e+01 4.1144785664352455e+01 7.9182924163280148e+00 -7682 1 0.0 1.2486202933634273e+01 4.1608542753647029e+01 9.0248505769740888e+00 -7683 1 0.0 1.1663052676198101e+01 4.0780170063662851e+01 7.9069767934752413e+00 -5495 1 0.0 1.4127423928473400e+01 3.9314251036860647e+01 6.7267051532165061e+00 -6661 2 0.0 1.2817576569047517e+01 4.1735697242853867e+01 1.0861301294227601e+01 -2849 1 0.0 1.4820288776340218e+01 3.9765714558165804e+01 1.5845985780357470e+01 -5944 2 0.0 1.1134908196796260e+01 4.1444959848275403e+01 1.3484385767756866e+01 -6663 1 0.0 1.2683278378169943e+01 4.0761848065001288e+01 1.0946153962381425e+01 -6662 1 0.0 1.3768521407293552e+01 4.1989188732216064e+01 1.1081191839876327e+01 -5945 1 0.0 1.1719042473336758e+01 4.1961171130400359e+01 1.2936054907125014e+01 -25 2 0.0 1.5233011107085437e+01 4.1977129225742658e+01 1.2008063571704605e+01 -5630 1 0.0 1.2552013885053215e+01 4.0233683929811576e+01 1.4429226769224769e+01 -2850 1 0.0 1.6318757739905170e+01 4.0101969141789851e+01 1.5869750377100338e+01 -5629 2 0.0 1.3014805062260688e+01 3.9396773001293518e+01 1.4772977492480733e+01 -26 1 0.0 1.5295319991721378e+01 4.1015672932424799e+01 1.2198223893651347e+01 -27 1 0.0 1.4988634936367019e+01 4.2348754438957506e+01 1.2885169212772213e+01 -5751 1 0.0 1.3942325359905373e+01 3.9387925109453349e+01 1.8737863784163693e+01 -246 1 0.0 1.2232865808888889e+01 4.0085447185564981e+01 1.6758000724626779e+01 -7608 1 0.0 1.5464851612585109e+01 4.2128870588443640e+01 1.9062201808310569e+01 -7607 1 0.0 1.5792458988728171e+01 4.1315733279319396e+01 1.7708065508502699e+01 -245 1 0.0 1.1980540696839828e+01 4.0627951212151494e+01 1.8338605616165481e+01 -5681 1 0.0 1.5149894471661913e+01 4.0682521796455298e+01 2.0832876275641429e+01 -244 2 0.0 1.2610666530774905e+01 4.0564489033743705e+01 1.7570055997771046e+01 -5680 2 0.0 1.5194358715767114e+01 4.1669315955425034e+01 2.0900329628421094e+01 -5682 1 0.0 1.6098329080603008e+01 4.1771870113739027e+01 2.1404870663351041e+01 -48 1 0.0 1.1130160879469139e+01 4.0435778125350339e+01 2.0765377784834392e+01 -6603 1 0.0 1.2884629144608702e+01 4.2382453008031412e+01 1.7239235690887416e+01 -7606 2 0.0 1.6042547095225956e+01 4.2058765753403186e+01 1.8228661331803014e+01 -2848 2 0.0 1.5559662212468004e+01 3.9844246503724470e+01 1.6468548788390333e+01 -1068 1 0.0 1.1708749612036209e+01 4.0331040018327208e+01 2.4861769601605456e+01 -345 1 0.0 1.1257581465255281e+01 4.2455308398357339e+01 2.5108697807188463e+01 -7365 1 0.0 1.5428205571701342e+01 4.0722517734003205e+01 2.5082964593764149e+01 -1066 2 0.0 1.2288368409902576e+01 4.0927037337141769e+01 2.4424711243716047e+01 -1067 1 0.0 1.3204193740794024e+01 4.0643256932667406e+01 2.4513683065513231e+01 -6228 1 0.0 1.1799312617394428e+01 4.0361978159692036e+01 2.2930446329478244e+01 -7363 2 0.0 1.4884996889283611e+01 3.9983739087794305e+01 2.4701985979680789e+01 -6226 2 0.0 1.1305387657730430e+01 3.9819058285084026e+01 2.2288893360373027e+01 -7364 1 0.0 1.5251352852975328e+01 3.9798662022441896e+01 2.3824275426528452e+01 -4962 1 0.0 1.6078428779299088e+01 4.2962820157379774e+01 2.5734416386393292e+01 -506 1 0.0 1.3561408690465251e+01 4.2342677177131250e+01 2.9022281859350645e+01 -7936 2 0.0 1.2974880605876255e+01 4.0597784399969932e+01 2.9343793031980269e+01 -4972 2 0.0 1.4128488434998260e+01 4.1236528934212679e+01 3.2116523255963543e+01 -7937 1 0.0 1.3585311341466772e+01 4.0046343778510945e+01 2.8772328497643972e+01 -4974 1 0.0 1.3640311730693469e+01 4.0907167838345316e+01 3.2936912415917760e+01 -7938 1 0.0 1.3572665397913179e+01 4.0623543417057398e+01 3.0140410170581717e+01 -4973 1 0.0 1.4023148356286583e+01 4.2182512845501307e+01 3.2205844090211897e+01 -278 1 0.0 1.5355357051720105e+01 3.9502659672509445e+01 3.1390225491548367e+01 -782 1 0.0 1.1143406645145477e+01 4.0246878877886260e+01 3.0360114878343179e+01 -764 1 0.0 1.6692441469623827e+01 4.2929511749872937e+01 3.1958123209301657e+01 -465 1 0.0 1.6528803765882753e+01 4.2375895154935669e+01 2.9303470669184541e+01 -5271 1 0.0 1.1672453223754882e+01 4.1334423595885497e+01 3.6649865956250054e+01 -248 1 0.0 1.6638233644411468e+01 4.2603661408829382e+01 3.5769586536149077e+01 -2499 1 0.0 1.1741296364005935e+01 3.9215442096922558e+01 3.3793296698519939e+01 -2497 2 0.0 1.2581582339030794e+01 3.9627980499024474e+01 3.3878246537129627e+01 -1338 1 0.0 1.4189446449642029e+01 4.2718821179755537e+01 3.6180910680064727e+01 -5269 2 0.0 1.2650716524465004e+01 4.1361322533576768e+01 3.6497788469157783e+01 -5270 1 0.0 1.2815745211389324e+01 4.0973232395102166e+01 3.5615803593821965e+01 -5872 2 0.0 1.4804161526860485e+01 3.9158654901086727e+01 3.8602817216871827e+01 -5873 1 0.0 1.5658286408084381e+01 3.9325680909424690e+01 3.8160794892254870e+01 -3854 1 0.0 1.4166288144396242e+01 4.1593410942123022e+01 3.9937128909779716e+01 -3855 1 0.0 1.5700255722637355e+01 4.1632665177171972e+01 4.0124282494192471e+01 -3254 1 0.0 1.2130131241363575e+01 4.1066045453275031e+01 4.0916938619001868e+01 -1017 1 0.0 1.1721227879424822e+01 4.2438367770149725e+01 4.2745650371596028e+01 -3853 2 0.0 1.4984776168386443e+01 4.2214134217969573e+01 3.9913055182284140e+01 -2181 1 0.0 1.1118028456005176e+01 4.2796263010449117e+01 3.9791045524022294e+01 -3253 2 0.0 1.2257082378204586e+01 4.1369188473432537e+01 3.9965103389883907e+01 -1015 2 0.0 1.1495381676369757e+01 4.1507893507612074e+01 4.2624965083800774e+01 -267 1 0.0 1.6070762515430406e+01 4.0542607419170743e+01 4.3198560726723528e+01 -266 1 0.0 1.5610075943203118e+01 4.2035212984189826e+01 4.2911557839489760e+01 -3255 1 0.0 1.2222260788198572e+01 4.0643008357459571e+01 3.9290881935553585e+01 -265 2 0.0 1.5616844016213317e+01 4.1340496972194316e+01 4.3561052247239843e+01 -7244 1 0.0 1.6163645258598571e+01 4.5894993647693042e+01 2.2204778757960053e-01 -7243 2 0.0 1.5490133501394613e+01 4.5504968253470835e+01 8.1494477922977082e-01 -6736 2 0.0 1.5688571784250165e+01 4.3466692404896349e+01 3.2222309257884496e+00 -7245 1 0.0 1.4887984849626642e+01 4.4890680931016846e+01 3.7610388040571496e-01 -8023 2 0.0 1.3924683365016241e+01 4.6857502958564211e+01 2.5867431453014200e+00 -6738 1 0.0 1.5865140774603212e+01 4.4078969552041308e+01 2.5434573458491547e+00 -6737 1 0.0 1.5668623530041955e+01 4.3950820697598267e+01 4.0320267649387365e+00 -8025 1 0.0 1.4508516676875676e+01 4.6302802144732723e+01 1.9232847685397698e+00 -6396 1 0.0 1.5865599681312801e+01 4.6094218051195490e+01 4.9271050602560189e+00 -6394 2 0.0 1.6069163332338150e+01 4.6802379977487185e+01 4.2499722597936609e+00 -6395 1 0.0 1.5189912174806619e+01 4.6842518181837356e+01 3.7573409454164803e+00 -1383 1 0.0 1.2807368350786481e+01 4.5737273636035660e+01 7.3521409172849772e+00 -1382 1 0.0 1.2616930664468661e+01 4.4981503759609666e+01 5.9240315268413966e+00 -3001 2 0.0 1.4976974832574788e+01 4.5146278485582286e+01 9.8689112477690060e+00 -2744 1 0.0 1.6568509974210816e+01 4.4664668588615257e+01 6.2760520149038719e+00 -2743 2 0.0 1.5735343410716524e+01 4.4527943325851680e+01 5.8215016241638375e+00 -3003 1 0.0 1.5325062504584764e+01 4.5755850741010654e+01 9.2370337196065488e+00 -3220 2 0.0 1.2789915128975757e+01 4.6731785456546547e+01 8.9769879298418775e+00 -3221 1 0.0 1.2666675529016235e+01 4.6061894818849964e+01 9.7679236146648769e+00 -3002 1 0.0 1.5691621679942873e+01 4.5129169501760636e+01 1.0530357786119051e+01 -1381 2 0.0 1.3111628288075023e+01 4.5716532796161822e+01 6.4114850593967629e+00 -2745 1 0.0 1.4941186304156567e+01 4.4844389383270133e+01 6.3653383669576753e+00 -2628 1 0.0 1.3251906277692676e+01 4.4340860393040430e+01 1.0740587257491102e+01 -3222 1 0.0 1.1820460092920738e+01 4.6978877897167727e+01 8.7202950177258103e+00 -7069 2 0.0 1.2140154650929414e+01 4.3281273478174512e+01 5.7486103437504052e+00 -2001 1 0.0 1.5277354197861044e+01 4.3716416066216425e+01 1.4742710395359437e+01 -4779 1 0.0 1.3162031408852281e+01 4.7023718500445050e+01 1.3709136850300629e+01 -1999 2 0.0 1.4382065468779921e+01 4.3714935782865361e+01 1.4246362139014062e+01 -4778 1 0.0 1.3642025649638551e+01 4.5578415226961091e+01 1.3974573434591186e+01 -432 1 0.0 1.1564661751008368e+01 4.6468267207859270e+01 1.5495436261486969e+01 -4777 2 0.0 1.2834115024535514e+01 4.6119061358472926e+01 1.3966446728961646e+01 -2627 1 0.0 1.2592961098130935e+01 4.4982790425955898e+01 1.2020223103333219e+01 -4156 2 0.0 1.6447893502924462e+01 4.6782404052816382e+01 1.5991431796250868e+01 -2000 1 0.0 1.3673446239265559e+01 4.3457876383471948e+01 1.4950610344421898e+01 -2626 2 0.0 1.2405352263628984e+01 4.4707764954172582e+01 1.1098247109002433e+01 -1741 2 0.0 1.6444004114523803e+01 4.4061365123371260e+01 1.5877856186349803e+01 -430 2 0.0 1.1696985875833345e+01 4.6799296362315090e+01 1.6396700367048307e+01 -2372 1 0.0 1.6698582580206018e+01 4.5870893744289333e+01 1.2756624122060499e+01 -4157 1 0.0 1.6353283714242419e+01 4.5773148920394966e+01 1.6000532507424147e+01 -5665 2 0.0 1.4607689792058780e+01 4.5023580316111577e+01 1.9229327243794689e+01 -1743 1 0.0 1.6464426913192714e+01 4.3455533862456960e+01 1.6619122864043895e+01 -5667 1 0.0 1.4623598350220178e+01 4.5931998819967987e+01 1.8940092994750547e+01 -215 1 0.0 1.5867581603048993e+01 4.5108618600666219e+01 2.0809213619332816e+01 -6602 1 0.0 1.2423270516808005e+01 4.3774460456039940e+01 1.7435664728539091e+01 -7277 1 0.0 1.3729727760048876e+01 4.4405291929715673e+01 2.0639339401505186e+01 -431 1 0.0 1.1342348520619741e+01 4.6080692920548543e+01 1.6923592290651207e+01 -5666 1 0.0 1.4417453737701811e+01 4.4434235798224442e+01 1.8423459084164154e+01 -6601 2 0.0 1.3230878333530727e+01 4.3305434957170405e+01 1.7132204935974059e+01 -5453 1 0.0 1.1701705168466258e+01 4.3462565373851945e+01 2.0893980802040041e+01 -7276 2 0.0 1.3575771499905995e+01 4.3984174025146245e+01 2.1549784875147843e+01 -214 2 0.0 1.6627317001727462e+01 4.5302857761579375e+01 2.1370776539496731e+01 -7278 1 0.0 1.4395711170160206e+01 4.3448601573091253e+01 2.1589426237785155e+01 -4168 2 0.0 1.3043200552523466e+01 4.4809897592176817e+01 2.4273872610655133e+01 -216 1 0.0 1.6167601112923816e+01 4.5757524874947080e+01 2.2122985531957230e+01 -644 1 0.0 1.5013832489598483e+01 4.5898930321425809e+01 2.4008177525788820e+01 -4169 1 0.0 1.2318368283721336e+01 4.4190363741542534e+01 2.4272567968625811e+01 -4170 1 0.0 1.3351929220998674e+01 4.4542397923906378e+01 2.3362478622958349e+01 -643 2 0.0 1.5693194683288155e+01 4.6488971326000609e+01 2.3707656800552183e+01 -4499 1 0.0 1.1975505220277775e+01 4.6512192276523912e+01 2.5028406412946449e+01 -4961 1 0.0 1.4954148459908456e+01 4.3959662685206560e+01 2.5241831505149872e+01 -4960 2 0.0 1.5408853165601661e+01 4.3611449347789339e+01 2.6068563731238058e+01 -2634 1 0.0 1.2851978884261788e+01 4.6842762192631028e+01 2.2922791209484529e+01 -4723 2 0.0 1.5530251696284424e+01 4.4473836358924508e+01 3.1161930411864734e+01 -3700 2 0.0 1.3700157514623140e+01 4.6248281144950816e+01 2.8684423954130015e+01 -3702 1 0.0 1.4019196944002850e+01 4.6525925694930223e+01 2.9563511662736463e+01 -3701 1 0.0 1.3946423048133303e+01 4.5327213686141846e+01 2.8482268400946172e+01 -6287 1 0.0 1.1433861931547575e+01 4.6712588822565600e+01 2.9684953351109662e+01 -3411 1 0.0 1.5896249964212764e+01 4.6296172124700767e+01 3.1933092301206830e+01 -505 2 0.0 1.3583793043498451e+01 4.3175439479285110e+01 2.8513521713511452e+01 -4724 1 0.0 1.4575260358075271e+01 4.4170771052103404e+01 3.1197328523207354e+01 -5722 2 0.0 1.6590457598585495e+01 4.4526389496960867e+01 2.8638758336764102e+01 -4725 1 0.0 1.5885401837290072e+01 4.4464955589433124e+01 3.0240541888468783e+01 -2756 1 0.0 1.2519190102220248e+01 4.3872421450528655e+01 3.2878163888883620e+01 -2755 2 0.0 1.3453418520387633e+01 4.4023850529851451e+01 3.2976518375707158e+01 -2757 1 0.0 1.3464477718404439e+01 4.5006975967373116e+01 3.3137026720674882e+01 -5724 1 0.0 1.6270589310894366e+01 4.4507948246863393e+01 2.7704691868345559e+01 -507 1 0.0 1.4206445676431645e+01 4.3138629153712053e+01 2.7733679606462417e+01 -2140 2 0.0 1.5472008838438573e+01 4.4851962476338677e+01 3.8084468569265951e+01 -1336 2 0.0 1.4752001281545752e+01 4.3409686761162142e+01 3.5767693210071315e+01 -6885 1 0.0 1.6653133259742287e+01 4.4721379999659398e+01 3.4611233550294841e+01 -2142 1 0.0 1.5093372113929155e+01 4.4730592033843109e+01 3.7182961487168214e+01 -3410 1 0.0 1.6623735537651314e+01 4.6639989805273039e+01 3.3241768350045461e+01 -832 2 0.0 1.3027092341837410e+01 4.6799301413440830e+01 3.3831399003348508e+01 -1337 1 0.0 1.4421934506036582e+01 4.3369569692669231e+01 3.4875644897970787e+01 -2141 1 0.0 1.5590470191513202e+01 4.3958494529655397e+01 3.8509702292817082e+01 -7838 1 0.0 1.5163661665370526e+01 4.6000206801277287e+01 4.2379646523699336e+01 -8145 1 0.0 1.4458715639880191e+01 4.3725260870291471e+01 4.2954680127765258e+01 -7837 2 0.0 1.4881013874979503e+01 4.6865984508857828e+01 4.2725247248121434e+01 -3490 2 0.0 1.3299605594089776e+01 4.3603956011913034e+01 4.4152642383377554e+01 -8144 1 0.0 1.4844137778813105e+01 4.3691138310105309e+01 4.1476238892615697e+01 -8143 2 0.0 1.5170536683751846e+01 4.3976205061284048e+01 4.2324735431787417e+01 -7839 1 0.0 1.3964968445670987e+01 4.6986262555326029e+01 4.2375946063027399e+01 -3491 1 0.0 1.2451299173409224e+01 4.3999026925192645e+01 4.3939795447223290e+01 -6293 1 0.0 1.1083423145122380e+01 4.6189845892778379e+01 4.1300945770169804e+01 -5039 1 0.0 1.4160668070549791e+01 4.6517644335545434e+01 3.8906393834411233e+01 -5073 1 0.0 2.0610839384164301e+01 2.8076781910771937e+00 1.5773090598574937e+00 -1853 1 0.0 1.9303738356315044e+01 1.2956644197849088e+00 2.5090953851164688e-01 -5071 2 0.0 1.9640653489522947e+01 2.5699889653574761e+00 1.5261971852846383e+00 -1192 2 0.0 2.1417907882042396e+01 4.5636233398649950e-01 3.7706715010416225e+00 -1193 1 0.0 2.1243163328318875e+01 1.0788579925923838e+00 3.0845776462758185e+00 -7192 2 0.0 1.8194071214262745e+01 1.6977253367857581e+00 4.0595415951360039e+00 -5034 1 0.0 1.6837983687950214e+01 1.3599062199168295e+00 -1.4542009411252582e-01 -5072 1 0.0 1.9208167729943220e+01 3.3193640678427943e+00 1.0524024259151048e+00 -1194 1 0.0 2.2029369026728752e+01 -2.1040766017329168e-01 3.3668201112167226e+00 -7193 1 0.0 1.8738139054845064e+01 1.5372109986092419e+00 3.2400353251053038e+00 -2807 1 0.0 1.9456409930978914e+01 2.9750450492650455e+00 4.8147420765889564e+00 -3989 1 0.0 1.6776954324619258e+01 3.2778351316979046e+00 3.9508568778539059e+00 -7194 1 0.0 1.7541361743437797e+01 9.1266885310978840e-01 4.0397086297752445e+00 -1854 1 0.0 1.8893712024779223e+01 -1.7669188072369654e-01 -1.7637395906734096e-01 -2808 1 0.0 2.0878015857428945e+01 3.5214382563482132e+00 4.8190534454428064e+00 -209 1 0.0 1.7337504105075801e+01 6.7048201948471498e-01 7.9132455337654761e+00 -1121 1 0.0 2.1159602982204113e+01 3.1569676575850347e-01 1.0776486275830612e+01 -1411 2 0.0 2.1808135607397009e+01 1.9268362620007307e-02 8.7669938474638851e+00 -22 2 0.0 1.8581913703319856e+01 3.3056744333457533e+00 9.6879180539103302e+00 -208 2 0.0 1.8249232588518751e+01 5.7677096501116720e-01 8.2006706456601144e+00 -1412 1 0.0 2.1131841076469733e+01 -2.5844057584759272e-02 8.0121155247199702e+00 -24 1 0.0 1.9321234368937557e+01 3.1862796849027717e+00 1.0330041579018745e+01 -210 1 0.0 1.8478474571760319e+01 1.5227134079331288e+00 8.4938127501364171e+00 -7499 1 0.0 1.9478172307235056e+01 -2.9723253548094458e-01 6.5941258631542015e+00 -4655 1 0.0 1.7079850547290778e+01 8.3734663079171434e-01 1.3228554957529791e+01 -2257 2 0.0 1.8590926628524780e+01 1.7120442638596871e+00 1.3133679989247511e+01 -1120 2 0.0 2.1163933348656236e+01 6.3052320608884116e-01 1.1718361806959820e+01 -5766 1 0.0 1.9464792289117732e+01 3.3877230843377486e+00 1.6071029936870737e+01 -2258 1 0.0 1.8908261130374868e+01 2.3729274362652850e+00 1.3741513848603658e+01 -2259 1 0.0 1.9373869715634349e+01 1.3988225861695589e+00 1.2607892927987464e+01 -1122 1 0.0 2.1321533870805581e+01 1.5944263826457838e+00 1.1682369200679135e+01 -6628 2 0.0 2.2215281784019506e+01 1.0151000791983291e+00 1.5997373712623563e+01 -3108 1 0.0 1.9096150468457889e+01 9.8236771710049742e-01 1.8192514908597879e+01 -3106 2 0.0 1.8408601842853898e+01 9.3167827150239790e-01 1.7387106166485896e+01 -4176 1 0.0 1.7107894348833955e+01 1.4764750960954853e+00 2.0889251090630495e+01 -6221 1 0.0 2.0981635226066089e+01 9.2324043229482067e-01 1.9745280767873062e+01 -3107 1 0.0 1.8946814090090403e+01 1.1563689592050583e+00 1.6623516666083212e+01 -4174 2 0.0 1.7949959014549098e+01 1.9683890317044006e+00 2.1174595465144787e+01 -6630 1 0.0 2.2189783021088800e+01 1.7915347853621260e+00 1.6623850540938754e+01 -4175 1 0.0 1.8671428117225357e+01 1.5024626792395441e+00 2.0713312603236631e+01 -6220 2 0.0 2.0000172909695056e+01 9.0713685170029290e-01 1.9845896735137121e+01 -6222 1 0.0 1.9689866588994768e+01 -2.3669267929546156e-02 1.9765952907604429e+01 -3195 1 0.0 2.1972429068649546e+01 1.0658897963499272e+00 2.5801546565460484e+01 -7247 1 0.0 2.0867465958457593e+01 9.6730339601143689e-02 2.3918024829870603e+01 -887 1 0.0 2.1187523882658233e+01 2.5255825789958344e+00 2.2583797485979254e+01 -3295 2 0.0 1.9006412905143421e+01 -1.3693418784283221e-01 2.4660857899921353e+01 -2914 2 0.0 1.7442258663306209e+01 2.5683478470466006e+00 2.4127995280449714e+01 -8213 1 0.0 1.8829025836420531e+01 3.2090162773389683e+00 2.5688032404542788e+01 -8214 1 0.0 2.0250701801172305e+01 2.7629474382385339e+00 2.6168294204144708e+01 -886 2 0.0 2.1733717833529813e+01 3.1663375088632546e+00 2.2160773654506176e+01 -7246 2 0.0 2.1636386788917800e+01 -3.0308067791480819e-02 2.3323082720750946e+01 -8212 2 0.0 1.9437236156318065e+01 3.1630765718191873e+00 2.6471747155918237e+01 -3193 2 0.0 2.1809694562759177e+01 1.8832156739944650e+00 2.6260286445532898e+01 -2916 1 0.0 1.7385530886199991e+01 2.3937099575826020e+00 2.3132903644826648e+01 -7374 1 0.0 1.8361287967699123e+01 2.0119791100388595e+00 2.7470291955037069e+01 -2915 1 0.0 1.6765142887277513e+01 2.0198091511153913e+00 2.4545306151627592e+01 -3296 1 0.0 1.9233856673991266e+01 -3.3890816833187909e-01 2.5592657840672697e+01 -50 1 0.0 1.9583335520649580e+01 2.1672538965712140e-02 3.2028046580743521e+01 -7372 2 0.0 1.7648241008164504e+01 1.3644881933372768e+00 2.7654281916314471e+01 -3420 1 0.0 1.7160040582195837e+01 6.9051267842772623e-01 3.1762851223555142e+01 -7373 1 0.0 1.7982883224227454e+01 6.3249607355233961e-01 2.8216823978879518e+01 -3418 2 0.0 1.7731337873669556e+01 1.5615464775150778e+00 3.1627697583059398e+01 -3478 2 0.0 2.2112460246836491e+01 1.0581121137064950e+00 3.2380886424014662e+01 -3419 1 0.0 1.8150388606036909e+01 1.5596739019023831e+00 3.0747813287862812e+01 -2478 1 0.0 1.9684314974840067e+01 3.4378481391614222e+00 2.8803441290697922e+01 -2476 2 0.0 1.9627825328554806e+01 3.2801022181333308e+00 2.9738772712322927e+01 -1386 1 0.0 1.7922434768934448e+01 2.4893378110734061e+00 3.2915409472976918e+01 -3479 1 0.0 2.1370483183743417e+01 1.3112446056257581e+00 3.1794413818541617e+01 -2477 1 0.0 2.0600488432554485e+01 3.3059174783282823e+00 2.9890327537503843e+01 -3552 1 0.0 2.1074711156897035e+01 5.1854708057967103e-01 2.7681127709106736e+01 -3480 1 0.0 2.2209587971089935e+01 1.1957821806868724e-01 3.2036451224636565e+01 -1385 1 0.0 1.9042591877262151e+01 2.9834273789275469e+00 3.3877808141536335e+01 -2437 2 0.0 2.1343451823996858e+01 1.2977713810746514e+00 3.5645348693973418e+01 -2439 1 0.0 2.1299146443043576e+01 1.0657742029450410e+00 3.6575133746184335e+01 -2438 1 0.0 2.1432747696779838e+01 4.7652939774268954e-01 3.5177784878080459e+01 -1384 2 0.0 1.8072059439815678e+01 3.1068260269353591e+00 3.3683399860992310e+01 -7931 1 0.0 1.6780660504041194e+01 3.6043060875804040e+00 3.5171765592141782e+01 -6459 1 0.0 2.1008729725953639e+01 2.3240509186690534e+00 3.8739853622029074e+01 -1852 2 0.0 1.8803686505917785e+01 7.9950825826454386e-01 4.4264791119594136e+01 -7052 1 0.0 2.0419797132200756e+01 5.2535851139449330e-01 3.9508136393699090e+01 -3322 2 0.0 1.8400647956247528e+01 2.2331161868976137e+00 4.1851879054554573e+01 -3324 1 0.0 1.8331496167264380e+01 1.6977881041849110e+00 4.2623055179643487e+01 -6457 2 0.0 2.1529365002525807e+01 1.5843970286509739e+00 3.8983544032636487e+01 -7053 1 0.0 1.9214565595845087e+01 5.2424394298409438e-01 4.0464967373793598e+01 -6458 1 0.0 2.2045495514514403e+01 2.0106251562792679e+00 3.9717565759255635e+01 -3323 1 0.0 1.9118053508472958e+01 2.8778307119970461e+00 4.2091300057508207e+01 -7051 2 0.0 1.9581448417057189e+01 8.8270553890049119e-03 3.9737214667961723e+01 -4338 1 0.0 2.0460321918267265e+01 5.3141841443264246e+00 4.0502416804474599e+00 -4337 1 0.0 1.9381484803443211e+01 6.0832437322882926e+00 3.2882227019162120e+00 -4336 2 0.0 2.0291518061048144e+01 6.1605490828375009e+00 3.5273509872707871e+00 -2817 1 0.0 2.1072811160630998e+01 5.8697343164036351e+00 1.3402712283121054e+00 -3914 1 0.0 1.7741845712809617e+01 4.7507336812812015e+00 1.1373599669106629e+00 -2816 1 0.0 2.1058178337976351e+01 5.0586390823606546e+00 4.3070729226207416e-02 -7204 2 0.0 1.7464134344327817e+01 6.0134807913712729e+00 2.8152351421951511e+00 -7205 1 0.0 1.6937805382320853e+01 5.3431318491092403e+00 3.2422769783322698e+00 -7206 1 0.0 1.7320746181128737e+01 6.8530555109995639e+00 3.1813443409474957e+00 -2815 2 0.0 2.1617902416933344e+01 5.5985837571892887e+00 6.1135288064605176e-01 -3913 2 0.0 1.8183514561612569e+01 4.4601982148425847e+00 3.4002590353259943e-01 -2806 2 0.0 1.9932916900134625e+01 3.7719126917904875e+00 5.0554816099263418e+00 -6585 1 0.0 2.2218999280226452e+01 3.7954754700057558e+00 1.1143061400883063e+00 -3915 1 0.0 1.8500768652266284e+01 5.2760458956006442e+00 -5.5911970554004709e-02 -5718 1 0.0 1.8850799596413875e+01 5.3259301944535871e+00 7.3745613746144700e+00 -3079 2 0.0 1.7345229473596671e+01 6.2138450300718695e+00 7.3123030722543803e+00 -3749 1 0.0 2.0351732470946086e+01 6.8975325082608263e+00 7.8486345037221241e+00 -5717 1 0.0 1.9767682389395901e+01 4.4265381303274109e+00 6.5648418759521423e+00 -3080 1 0.0 1.7611913861034147e+01 7.1915365957121820e+00 7.1636051083212164e+00 -5716 2 0.0 1.9674055677487157e+01 4.8470349767537542e+00 7.5348371964923642e+00 -1969 2 0.0 2.2218810754102218e+01 4.5928669679288516e+00 9.1153854154793947e+00 -1971 1 0.0 2.1509451269385949e+01 4.6221098446592261e+00 8.3917215306902992e+00 -8592 1 0.0 1.7132276777735431e+01 3.9912946996124017e+00 1.0323803523002598e+01 -2537 1 0.0 2.1285370210515740e+01 4.1212376962000388e+00 1.0735733294784739e+01 -23 1 0.0 1.9014944416139823e+01 3.9437396718088866e+00 9.0781412702177047e+00 -5765 1 0.0 1.8701911221828887e+01 4.3806769713175324e+00 1.5010612961643115e+01 -7622 1 0.0 1.9231784717902311e+01 5.6099675670455778e+00 1.1770698884473825e+01 -3349 2 0.0 2.2368280443484675e+01 4.4951958134094809e+00 1.3834176115656877e+01 -3350 1 0.0 2.1594172398442680e+01 4.2103452001827133e+00 1.4389651532443873e+01 -7623 1 0.0 1.8268341529804459e+01 6.8706575570838559e+00 1.1975827294099910e+01 -2538 1 0.0 2.0991624517708772e+01 4.0249715833055264e+00 1.2336402066552656e+01 -7621 2 0.0 1.9129421724246100e+01 6.4626406807183132e+00 1.2243347345223293e+01 -5764 2 0.0 1.9476223912226153e+01 3.7825854800030250e+00 1.5139714241700013e+01 -2866 2 0.0 1.6808832487355559e+01 5.0396249325700717e+00 1.5451616964862591e+01 -2536 2 0.0 2.0712837894324444e+01 3.6568938092359446e+00 1.1391501324561657e+01 -7630 2 0.0 1.7521191649729261e+01 4.7743786334470668e+00 2.0094602052367726e+01 -4114 2 0.0 2.0465784067576973e+01 3.9726267728453521e+00 1.7500112787347909e+01 -7321 2 0.0 2.0373058671868499e+01 5.2897992892747698e+00 1.9960193142236019e+01 -7323 1 0.0 2.0792045052705966e+01 4.6704227468478861e+00 2.0569170838479337e+01 -7632 1 0.0 1.7548785150159983e+01 3.9522521494564780e+00 2.0635320222627755e+01 -7322 1 0.0 1.9386132266484129e+01 5.1703122003388415e+00 2.0043589978988905e+01 -7559 1 0.0 2.1126513351577135e+01 6.9653956328858753e+00 1.8680623464224304e+01 -4116 1 0.0 2.0525800885051485e+01 4.1646545054815105e+00 1.8452085488938149e+01 -7631 1 0.0 1.6870658712199951e+01 4.4896384736323611e+00 1.9441626841001369e+01 -4115 1 0.0 2.0192053137443658e+01 4.8795728071320132e+00 1.7226106525804994e+01 -2426 1 0.0 1.9779123920306013e+01 7.2066181387375234e+00 2.0425862573221703e+01 -6203 1 0.0 1.8171416187588878e+01 5.8561000313644804e+00 2.4510540597446859e+01 -8478 1 0.0 2.1826121054313472e+01 6.4783387765283287e+00 2.2659451576581844e+01 -6930 1 0.0 2.1117596516542676e+01 5.6813653833721052e+00 2.4886506221462795e+01 -6202 2 0.0 1.7202583594593168e+01 5.6019694703756988e+00 2.4439577233967871e+01 -6928 2 0.0 2.1698025556643696e+01 5.1531110858554454e+00 2.4305441149127891e+01 -6204 1 0.0 1.7069196763407323e+01 4.6020151343296902e+00 2.4331552089660626e+01 -8476 2 0.0 2.2096768411937280e+01 7.3352066119348223e+00 2.2232717911275582e+01 -825 1 0.0 1.8080100624327539e+01 7.2394541492011539e+00 2.7461370481026922e+01 -888 1 0.0 2.1900099174364762e+01 3.7552819359052796e+00 2.2953857515698012e+01 -5196 1 0.0 1.6775975249221048e+01 5.7109430904407477e+00 2.8696562413154123e+01 -336 1 0.0 1.8782488646346039e+01 7.2505635485159834e+00 3.0417350989292743e+01 -3041 1 0.0 2.2172744991958968e+01 4.8025411345928006e+00 3.0736929591527392e+01 -984 1 0.0 1.7263796857641964e+01 5.5996349327313872e+00 3.0764058455257320e+01 -3040 2 0.0 2.2188829068961152e+01 3.8974613425768654e+00 3.1025854290515163e+01 -3042 1 0.0 2.2074567036380209e+01 3.7948526236330560e+00 3.1965073133103314e+01 -983 1 0.0 1.8471040630364953e+01 4.7727904654564268e+00 3.0141932978340499e+01 -4911 1 0.0 2.1638581060718735e+01 6.2643922524909854e+00 2.8723425561191910e+01 -982 2 0.0 1.7897962060912814e+01 5.6028157896137927e+00 3.0005184459418469e+01 -3121 2 0.0 1.7154601494288553e+01 6.0791737615637746e+00 3.2894739750182282e+01 -3122 1 0.0 1.7024799983266568e+01 5.1250425073386587e+00 3.2968708345285904e+01 -6217 2 0.0 1.8676751021877141e+01 6.7447760933344689e+00 3.5988987808062816e+01 -3163 2 0.0 2.1359210283650270e+01 5.5516027149012235e+00 3.6906283416183228e+01 -3165 1 0.0 2.1915886814382823e+01 5.8695094163076167e+00 3.7668414058093830e+01 -6249 1 0.0 2.1787592397829886e+01 4.4596335406114154e+00 3.5163651932616517e+01 -6219 1 0.0 1.8154364222709589e+01 6.4592256290128134e+00 3.6819856323795534e+01 -3164 1 0.0 2.0979958475865498e+01 6.2614807762194697e+00 3.6372616118951370e+01 -3123 1 0.0 1.8030539057519960e+01 6.0933986949729633e+00 3.3278786963327704e+01 -3414 1 0.0 2.0139135650285940e+01 4.3068711870155187e+00 3.7728175883879189e+01 -6247 2 0.0 2.2343564628741774e+01 4.3056425642333789e+00 3.4346006343764884e+01 -6218 1 0.0 1.8120901107383681e+01 7.5019915235994556e+00 3.5691729099172022e+01 -3412 2 0.0 1.9897692320090840e+01 3.6340765498080225e+00 3.8480880544211061e+01 -3841 2 0.0 1.7711391212664438e+01 5.5570303122881226e+00 3.8970498008486715e+01 -6284 1 0.0 2.1643705950776670e+01 4.2918310016028940e+00 3.9843121346766480e+01 -4905 1 0.0 1.9688202787009327e+01 5.2736466237319553e+00 4.2515075645263451e+01 -3153 1 0.0 1.9918128513629945e+01 7.3207201587457824e+00 4.2821283615301837e+01 -3842 1 0.0 1.7193523490433233e+01 4.9989871621163147e+00 3.9629665417725306e+01 -3151 2 0.0 1.9106731095573728e+01 6.7924205654682392e+00 4.2892102755902812e+01 -3843 1 0.0 1.7671758806840444e+01 6.4772302341148214e+00 3.9281380557754630e+01 -6283 2 0.0 2.2156972754067262e+01 4.1841369877902759e+00 4.0634355392061323e+01 -4904 1 0.0 2.0869604230013049e+01 4.3548049840106229e+00 4.1864126308696683e+01 -4903 2 0.0 2.0144924275339836e+01 4.4187572858601643e+00 4.2516313595630862e+01 -3152 1 0.0 1.8341455631244585e+01 7.2182230138228585e+00 4.2545678716700976e+01 -3413 1 0.0 1.9303586663023733e+01 4.2219803151601347e+00 3.9012706382861182e+01 -5536 2 0.0 2.2447262202688346e+01 7.0067345900919369e+00 3.9149698683888687e+01 -2931 1 0.0 2.1761994189807819e+01 7.4430348987083175e+00 4.1294001582248754e+01 -5598 1 0.0 2.0726971751395933e+01 9.1960577861291544e+00 5.0220463189941400e+00 -3038 1 0.0 2.0827511649712445e+01 8.5158317413180438e+00 9.5790668702347914e-01 -238 2 0.0 1.7338527828543331e+01 9.2751650479905692e+00 3.8507002009276201e+00 -3239 1 0.0 1.6866406318359839e+01 8.8276967400927031e+00 8.7998606460704654e-01 -3037 2 0.0 2.1023345510947458e+01 9.4611952396048604e+00 8.4005001611096008e-01 -3039 1 0.0 2.2005027293537378e+01 9.3511775203885250e+00 9.4274323750426769e-01 -8318 1 0.0 1.8850194956418548e+01 1.0380567479193433e+01 3.9439567852826274e+00 -5596 2 0.0 2.1422083924092256e+01 8.5815207419555861e+00 5.1725666173132581e+00 -8317 2 0.0 1.9597018602519224e+01 1.0863183671701098e+01 4.4181136117397051e+00 -5597 1 0.0 2.1313694710036891e+01 7.7320401594280401e+00 4.6403549195678924e+00 -239 1 0.0 1.6882719697191455e+01 9.1386312812809525e+00 2.9638718192276143e+00 -8149 2 0.0 1.7157876791491493e+01 9.9890074647860843e+00 -3.0834240445551114e-01 -3748 2 0.0 2.0865537932584772e+01 7.7054198510318432e+00 8.0201425298981519e+00 -3440 1 0.0 1.7498811206810448e+01 8.5683240446141635e+00 1.0468618313241125e+01 -3508 2 0.0 2.0458984292507122e+01 1.1086468029351302e+01 7.1677852322892122e+00 -1325 1 0.0 1.8640124075553672e+01 9.1194680104473083e+00 7.4025583045670897e+00 -3509 1 0.0 2.1390537145652580e+01 1.1081126954320274e+01 7.3991460041547148e+00 -3710 1 0.0 1.9468472225295791e+01 9.5441854210664712e+00 1.0014659028742312e+01 -1324 2 0.0 1.8141373311128760e+01 8.7265055874706352e+00 6.6100968628239825e+00 -3709 2 0.0 1.8732635993056604e+01 9.7963057447296134e+00 9.4509167141291996e+00 -1326 1 0.0 1.8297221148548608e+01 9.1992412831645485e+00 5.7778881527870976e+00 -3510 1 0.0 2.0395291007060088e+01 1.0928275837950288e+01 6.2193013715874361e+00 -3750 1 0.0 2.0848301228489067e+01 8.1979657965387762e+00 7.1617632608337205e+00 -3711 1 0.0 1.8419979913416718e+01 1.0670524650907700e+01 9.6563388307478721e+00 -3439 2 0.0 1.7092286711121350e+01 7.9496968553703162e+00 1.1153200724747119e+01 -5160 1 0.0 1.8779824355241914e+01 9.6641094315943867e+00 1.4072566208305519e+01 -5159 1 0.0 1.8407747043897643e+01 1.0421929237851932e+01 1.5332442015298074e+01 -101 1 0.0 2.1079069735313350e+01 8.1215584028961292e+00 1.3810391143955624e+01 -5158 2 0.0 1.8353779417128262e+01 1.0479772188466463e+01 1.4367680563982850e+01 -100 2 0.0 2.0318777870325096e+01 8.4999318095722245e+00 1.3245700569223148e+01 -3677 1 0.0 2.1140830537932590e+01 9.1874726324302500e+00 1.2108792968744561e+01 -102 1 0.0 2.0026476859386257e+01 7.6640883393144641e+00 1.2684639878857615e+01 -3676 2 0.0 2.1569812953021099e+01 9.7845649827545174e+00 1.1344038120244363e+01 -3678 1 0.0 2.2315777840019162e+01 9.3067504518523272e+00 1.1130640177260450e+01 -2427 1 0.0 2.0359458593597413e+01 7.7400079688836421e+00 2.1768357049629486e+01 -4590 1 0.0 1.8333545057428630e+01 1.0395670985558576e+01 1.7897238238562387e+01 -4589 1 0.0 1.9204681234600045e+01 9.1119863779379298e+00 1.7663993240808693e+01 -2425 2 0.0 1.9616083654764736e+01 7.8855225955468153e+00 2.1126474086272385e+01 -4588 2 0.0 1.8601675678805602e+01 9.7258483914738001e+00 1.7187473686722239e+01 -1525 2 0.0 1.9813278494776092e+01 1.0868388123621848e+01 2.0121537407129807e+01 -1677 1 0.0 1.7924853775106087e+01 8.6971043933564314e+00 2.0530899777562038e+01 -1526 1 0.0 1.9924775103611143e+01 9.8835853505577678e+00 2.0055763852725331e+01 -1675 2 0.0 1.6946151050224330e+01 8.6287950879756874e+00 2.0289617381984396e+01 -7560 1 0.0 2.1703065464202997e+01 8.1061396181745078e+00 1.7968385231615329e+01 -1527 1 0.0 2.0222945442638597e+01 1.1080229024798957e+01 2.0997797066996398e+01 -7558 2 0.0 2.0860635152468316e+01 7.7559225072322331e+00 1.8232590995120812e+01 -5590 2 0.0 1.7117092575456923e+01 9.4742006017118392e+00 2.3626803050178669e+01 -5591 1 0.0 1.7796977965360679e+01 8.8426747137348194e+00 2.4010017248094961e+01 -8477 1 0.0 2.2223874598061450e+01 7.8781995894190846e+00 2.3027552247683204e+01 -1245 1 0.0 2.1940998227047729e+01 1.0094173124991908e+01 2.4019690170207745e+01 -1243 2 0.0 2.1992046614882128e+01 9.1248723264485463e+00 2.4186574252140741e+01 -1917 1 0.0 1.7426602536502685e+01 9.9517802783401663e+00 2.6584319655107535e+01 -7010 1 0.0 2.2137760355491533e+01 9.2381777701577263e+00 2.7385221695331225e+01 -1916 1 0.0 1.7036881828656046e+01 1.0788600509291721e+01 2.5389732050396510e+01 -1915 2 0.0 1.7370250353865789e+01 1.0896591394452130e+01 2.6276845465154221e+01 -823 2 0.0 1.8321231079537800e+01 8.1698686001836993e+00 2.7488986896988202e+01 -708 1 0.0 1.9357346221933042e+01 7.9566098723591168e+00 2.5931581319934139e+01 -707 1 0.0 2.0307694755124061e+01 8.2252486894797965e+00 2.4695369440968133e+01 -1244 1 0.0 2.2253252433014026e+01 9.1143873352203162e+00 2.5174079392534228e+01 -706 2 0.0 1.9533647864394784e+01 7.6899757244950901e+00 2.4996889533420507e+01 -2392 2 0.0 2.0836479819115365e+01 8.8292777242123108e+00 3.2498534696593808e+01 -6047 1 0.0 1.7173006765853042e+01 1.0813450630951056e+01 3.0195771104408017e+01 -2393 1 0.0 2.0500380102249075e+01 9.7066395011390441e+00 3.2746533782085990e+01 -2394 1 0.0 2.0191897791499631e+01 8.6262659439890008e+00 3.1755842073626273e+01 -335 1 0.0 1.7988568193486955e+01 8.6864915602894293e+00 3.0577993316628312e+01 -5698 2 0.0 2.1872614963855131e+01 1.1334471182754935e+01 2.8494450463404885e+01 -824 1 0.0 1.8663306673488794e+01 8.2832411961647434e+00 2.8427977298953241e+01 -334 2 0.0 1.8849796338239429e+01 8.2258354041450836e+00 3.0298822049029745e+01 -5699 1 0.0 2.2224480469967446e+01 1.0587463852218262e+01 2.9034969097053246e+01 -5183 1 0.0 2.2294532313531313e+01 8.9661773882041924e+00 3.1246053715824633e+01 -4938 1 0.0 1.9200207964785001e+01 8.7776998716690251e+00 3.8300786600254881e+01 -3496 2 0.0 2.1282641574810665e+01 8.9575903316079302e+00 3.7860615505560261e+01 -2249 1 0.0 2.1650754766400176e+01 8.4491292875180886e+00 3.4162644464813980e+01 -528 1 0.0 1.8015306037992907e+01 1.0956485616890621e+01 3.4902448128297564e+01 -3497 1 0.0 2.1518166471917244e+01 8.7849603109467846e+00 3.6911429045892817e+01 -3498 1 0.0 2.1349949626150245e+01 9.8940722095691509e+00 3.7978398969991758e+01 -4207 2 0.0 1.7202801490434801e+01 9.0815712312321715e+00 3.5078709541646020e+01 -2248 2 0.0 2.2000957649044839e+01 8.2028756423546856e+00 3.5060620210472834e+01 -4208 1 0.0 1.6843024642494701e+01 9.2888649993858738e+00 3.5975942742579491e+01 -7802 1 0.0 1.7337657908993187e+01 9.3658167713918044e+00 3.8315587247401965e+01 -4794 1 0.0 1.9775625144373446e+01 1.0585697547520892e+01 4.1663354944593877e+01 -6472 2 0.0 1.7115394744910983e+01 8.6002936400696548e+00 4.1768746633415489e+01 -4793 1 0.0 1.9215277075216072e+01 1.1427488735195292e+01 4.0606941515173062e+01 -4792 2 0.0 1.9179885831681780e+01 1.0559494112959140e+01 4.0910966804692009e+01 -6473 1 0.0 1.7622126162350160e+01 9.1973316684143196e+00 4.1195749957246463e+01 -1690 2 0.0 2.0322748191159679e+01 1.1116023860994350e+01 4.3224118817078335e+01 -4937 1 0.0 1.8983857114073103e+01 9.2789068398625218e+00 3.9649766697937380e+01 -1691 1 0.0 2.0745888658886525e+01 1.0424868548074155e+01 4.3778219236341755e+01 -4936 2 0.0 1.8609193014919633e+01 8.6519829942127888e+00 3.9023904408230024e+01 -2929 2 0.0 2.1907998973845668e+01 7.5907247613059647e+00 4.2227912068640435e+01 -8151 1 0.0 1.7104324180589334e+01 9.6227953041378278e+00 4.3394684119738955e+01 -8150 1 0.0 1.7814305480312719e+01 1.0703504452202287e+01 4.4240680315811645e+01 -5538 1 0.0 2.1804650851023144e+01 7.6840208571400641e+00 3.8824671302128934e+01 -2150 1 0.0 1.8151681303632042e+01 1.3376580803179795e+01 -1.6547196624818494e-01 -2149 2 0.0 1.8844785901600723e+01 1.2784896269643719e+01 3.2537248799519591e-01 -7132 2 0.0 1.9929693811546905e+01 1.4035759732939590e+01 4.9183292641917138e+00 -7619 1 0.0 2.1783790721549185e+01 1.3119625851827495e+01 2.1341529570048907e+00 -2151 1 0.0 1.8363135557712141e+01 1.2438048476900967e+01 1.1656856286663824e+00 -7620 1 0.0 2.0658702067899387e+01 1.3489070556954644e+01 1.2366533721053208e+00 -7618 2 0.0 2.1538250733655090e+01 1.3827509422758720e+01 1.4586726438723305e+00 -6905 1 0.0 1.8319485374185085e+01 1.3935121531647557e+01 4.9025653916539911e+00 -6904 2 0.0 1.7354137019304105e+01 1.3647906098058900e+01 4.8147983174621363e+00 -8521 2 0.0 1.7044499641940163e+01 1.2508365692335929e+01 2.3488947195600227e+00 -7134 1 0.0 2.0377891491583053e+01 1.4855228562943417e+01 4.5469910637920714e+00 -8523 1 0.0 1.7118690490756034e+01 1.2813609859897724e+01 3.2532465737595517e+00 -6906 1 0.0 1.6815484883832983e+01 1.4434147742103448e+01 4.4918614868847655e+00 -8319 1 0.0 1.9567235716006216e+01 1.1777643204618098e+01 4.0235652015841721e+00 -6545 1 0.0 1.8526697066160192e+01 1.4836862332119109e+01 7.5122605430481304e+00 -7133 1 0.0 2.0397402479873680e+01 1.3715357767015988e+01 5.7657237281131390e+00 -3556 2 0.0 1.9597407820108330e+01 1.4566838832684894e+01 1.0244794712451247e+01 -5905 2 0.0 1.8620199470023312e+01 1.2905781830364136e+01 7.9511946332944667e+00 -3558 1 0.0 1.9133177490777641e+01 1.3915591529887109e+01 9.6956298551158859e+00 -5907 1 0.0 1.9334914892243944e+01 1.2127630077446083e+01 7.8236628849818821e+00 -5906 1 0.0 1.7735395566408592e+01 1.2500260584949119e+01 7.7147631257295632e+00 -6433 2 0.0 2.1957660180235752e+01 1.3922128461568546e+01 7.1683156499428611e+00 -7772 1 0.0 2.1871692618111815e+01 1.4313271269719779e+01 1.0594801118200403e+01 -6434 1 0.0 2.2289689622263573e+01 1.3008332194925419e+01 7.0990732963676280e+00 -7773 1 0.0 2.2077518708798472e+01 1.4198604878476786e+01 9.0177684654558963e+00 -2045 1 0.0 1.9071291817207676e+01 1.2028201126685076e+01 1.4045389709975799e+01 -2044 2 0.0 1.9277562950823029e+01 1.2925649922856751e+01 1.3747338772381369e+01 -2125 2 0.0 2.0489239388905595e+01 1.4473040271364855e+01 1.5699230456527633e+01 -2046 1 0.0 1.9687799083432626e+01 1.3486560775685513e+01 1.4447341529697852e+01 -8401 2 0.0 2.1250252146022046e+01 1.2813120690105247e+01 1.1996185317620517e+01 -2127 1 0.0 2.1423701816808084e+01 1.4580690769903558e+01 1.5830909100686622e+01 -8402 1 0.0 2.0473847100820414e+01 1.2753829432554113e+01 1.2662564805274913e+01 -2730 1 0.0 2.0648297659905701e+01 1.1810923271166702e+01 1.5749630550436052e+01 -8403 1 0.0 2.1272262367942712e+01 1.2027675503939399e+01 1.1429680664284577e+01 -5517 1 0.0 1.7303689972350156e+01 1.3506947541333407e+01 1.2375850435147592e+01 -2728 2 0.0 2.1656765685256243e+01 1.1886446714276859e+01 1.5688028543919270e+01 -3557 1 0.0 1.9836339579706834e+01 1.4120440825325028e+01 1.1084670273420798e+01 -2729 1 0.0 2.1833835401849640e+01 1.1965406357532594e+01 1.4704133772563290e+01 -3477 1 0.0 1.8446991979403613e+01 1.4602400010793779e+01 1.8126765333688809e+01 -314 1 0.0 1.8572248996515526e+01 1.1854977838416714e+01 1.9330578936756076e+01 -313 2 0.0 1.7811311082073068e+01 1.2455428970866835e+01 1.9068853073723488e+01 -3475 2 0.0 1.9082801771322163e+01 1.5304324551573025e+01 1.7916642845213659e+01 -315 1 0.0 1.7413325652367909e+01 1.2614232023259461e+01 1.9942313163348025e+01 -2735 1 0.0 2.1922823552462393e+01 1.1828740557316008e+01 1.9947320567306271e+01 -2126 1 0.0 2.0050589253936202e+01 1.4927127578261423e+01 1.6473180590298430e+01 -2613 1 0.0 2.0574427377610665e+01 1.2253251766516733e+01 2.2710819770777398e+01 -5135 1 0.0 1.9965620107856441e+01 1.3359669990087177e+01 2.4893753638251866e+01 -2611 2 0.0 2.1204619408551803e+01 1.1612923234722642e+01 2.2428234262768992e+01 -5136 1 0.0 1.8637407124170249e+01 1.3287667640677174e+01 2.4081594052751349e+01 -5134 2 0.0 1.9588526579517293e+01 1.3302556694214029e+01 2.3973016474247473e+01 -590 1 0.0 1.9853384945673099e+01 1.5077289619796440e+01 2.3292243888351834e+01 -2612 1 0.0 2.2039567185541756e+01 1.2156365965932043e+01 2.2466028020866283e+01 -5525 1 0.0 1.8718793729544061e+01 1.2362956886873343e+01 2.6840124215024019e+01 -892 2 0.0 1.7251151259573511e+01 1.2440332968299487e+01 2.2565452747427003e+01 -893 1 0.0 1.7424914022086263e+01 1.1519327086319207e+01 2.2872821694414689e+01 -5524 2 0.0 1.9314908784318128e+01 1.2652144135955322e+01 2.7546319181037568e+01 -7175 1 0.0 2.0899078443404310e+01 1.3835695174728759e+01 2.9016060820809795e+01 -2489 1 0.0 1.8632533372552782e+01 1.2474900016236822e+01 2.9586881976176056e+01 -2488 2 0.0 1.8434038627019238e+01 1.2385158208115877e+01 3.0500244451953812e+01 -8535 1 0.0 2.0833507044382522e+01 1.4615992916718742e+01 3.1357046184953063e+01 -7174 2 0.0 2.1073872553184120e+01 1.4674996663317017e+01 2.9532183887733691e+01 -8534 1 0.0 2.0488817075724999e+01 1.3549211988705705e+01 3.2434587812043219e+01 -6604 2 0.0 1.7447914783486087e+01 1.4702707226993374e+01 3.1412265537260140e+01 -6605 1 0.0 1.8313123932311580e+01 1.4706593798301085e+01 3.1861139695938316e+01 -2490 1 0.0 1.7843368037999529e+01 1.3044929525333565e+01 3.0946846429357173e+01 -235 2 0.0 2.0026148573427697e+01 1.1635450796902662e+01 3.2819490914195327e+01 -8533 2 0.0 2.0322998933757489e+01 1.4491709940269924e+01 3.2189572327734396e+01 -6606 1 0.0 1.6817123097342929e+01 1.5115872233878608e+01 3.2005959605467780e+01 -7176 1 0.0 2.1966674615760617e+01 1.4967352171179975e+01 2.9309255819453657e+01 -236 1 0.0 1.9517857552006710e+01 1.1745818005844306e+01 3.1947266188235385e+01 -6819 1 0.0 2.2262707191004196e+01 1.1790372357957789e+01 3.2744790239326719e+01 -5526 1 0.0 1.9883468981161634e+01 1.1877884449780478e+01 2.7770590988865536e+01 -527 1 0.0 1.7693689004803879e+01 1.2437638717477682e+01 3.5203069710224980e+01 -4478 1 0.0 2.1819502487550668e+01 1.1754148988484825e+01 3.7390734980399458e+01 -526 2 0.0 1.8447024782200920e+01 1.1781310747637866e+01 3.5148664729581810e+01 -6677 1 0.0 1.9469921317134599e+01 1.1873338404095966e+01 3.6588404075664016e+01 -237 1 0.0 1.9464985620762274e+01 1.1942796078565360e+01 3.3544043019073200e+01 -6380 1 0.0 2.1834719639117555e+01 1.4841782156830783e+01 3.8492523249398914e+01 -6678 1 0.0 1.9485018024404692e+01 1.2853058481658174e+01 3.7755028465384910e+01 -6379 2 0.0 2.0880910742832924e+01 1.5029041089945066e+01 3.8670321838822545e+01 -6676 2 0.0 2.0011784759591496e+01 1.2036228365688750e+01 3.7385732212925305e+01 -6273 1 0.0 1.6819031998945857e+01 1.4700202151791197e+01 3.4773606712360973e+01 -7863 1 0.0 2.1781421158434185e+01 1.1866126029556623e+01 4.2022086867977649e+01 -5684 1 0.0 1.7087451341934369e+01 1.4847086840107572e+01 4.2309477937671289e+01 -5186 1 0.0 2.1372862282607436e+01 1.4866558891474186e+01 4.2089145412852929e+01 -5683 2 0.0 1.7620971086080441e+01 1.4730324540340323e+01 4.1509996004849228e+01 -5097 1 0.0 2.0530684101164038e+01 1.3723804975340638e+01 4.0135005364420024e+01 -5096 1 0.0 1.9322849897011093e+01 1.3863480568534404e+01 4.1133548161736016e+01 -1692 1 0.0 1.9870037351150437e+01 1.1725862267225059e+01 4.3847402407535114e+01 -5095 2 0.0 2.0238758061172931e+01 1.3522217010367328e+01 4.1055545408441617e+01 -1198 2 0.0 1.6791309051051606e+01 1.4724931522440542e+01 4.4200218890296100e+01 -795 1 0.0 1.8481722972880164e+01 1.8632893041290409e+01 2.9077163363510561e+00 -794 1 0.0 1.9183442572410510e+01 1.8784709101000853e+01 1.5440217463591213e+00 -948 1 0.0 2.2336414459494080e+01 1.7443235571010099e+01 4.8930630968152311e+00 -4047 1 0.0 2.0322090884676982e+01 1.6769131477817393e+01 3.1294344239761069e+00 -4045 2 0.0 2.1149245429786550e+01 1.6255481287237014e+01 3.2387646387227820e+00 -3197 1 0.0 2.2216829886656978e+01 1.8198037918910984e+01 2.4500574522806087e+00 -793 2 0.0 1.9184062583011819e+01 1.8211627759126728e+01 2.3681043298554978e+00 -8636 1 0.0 1.7157635295174497e+01 1.7426995564471607e+01 1.1886332066845771e+00 -4046 1 0.0 2.1288534511722325e+01 1.5845581103818134e+01 2.3409383191184432e+00 -7616 1 0.0 2.0912368219908764e+01 1.7572520699509884e+01 6.9442593657289207e+00 -7182 1 0.0 1.9592841245134647e+01 1.9163644352177275e+01 9.2068340800762840e+00 -7615 2 0.0 2.0457698093944959e+01 1.7798681278247823e+01 7.7411928101726897e+00 -7617 1 0.0 1.9746275884493276e+01 1.7108630279101206e+01 7.8241221144000512e+00 -6544 2 0.0 1.8508545471274864e+01 1.5746646548935860e+01 7.1829693220250697e+00 -1647 1 0.0 1.7018227632073195e+01 1.7239763962771779e+01 8.1207110417214619e+00 -7181 1 0.0 1.8672012228125137e+01 1.8641127619940690e+01 1.0482938928930992e+01 -2781 1 0.0 1.8580009252205720e+01 1.6283328645156821e+01 1.0654460112807076e+01 -1879 2 0.0 2.2428407427572736e+01 1.7369613028804086e+01 9.5063400876061870e+00 -1880 1 0.0 2.1791704288562599e+01 1.7587750587640379e+01 8.7603675572592952e+00 -6546 1 0.0 1.8626924358819636e+01 1.5654514372648872e+01 6.2812359103318549e+00 -1881 1 0.0 2.2165843090597836e+01 1.6399772598916005e+01 9.5263031180322848e+00 -7003 2 0.0 1.9580347884006599e+01 1.6470192784261481e+01 1.4050294028946077e+01 -7005 1 0.0 1.9968292288518157e+01 1.7340040939916520e+01 1.4259787076171515e+01 -2780 1 0.0 1.8622696022141973e+01 1.6957695931981895e+01 1.2089153705443104e+01 -7004 1 0.0 2.0238099981709464e+01 1.5894202925247594e+01 1.4588623650306754e+01 -2779 2 0.0 1.8203645539912092e+01 1.6969717820591690e+01 1.1179729478484937e+01 -8104 2 0.0 2.1733847315652067e+01 1.8386705094210313e+01 1.4320476139303208e+01 -8106 1 0.0 2.1711091684634631e+01 1.8497155560935692e+01 1.3315062614022382e+01 -8105 1 0.0 2.1408442377560483e+01 1.9214079568213705e+01 1.4736070143676587e+01 -2399 1 0.0 1.7923717346433232e+01 1.6184303134463654e+01 1.4153472813482541e+01 -2398 2 0.0 1.6915853963874252e+01 1.6170342154499824e+01 1.4077774383903204e+01 -6772 2 0.0 2.1774344135395406e+01 1.8642283706191588e+01 1.1628269378283818e+01 -6774 1 0.0 2.1859390624871015e+01 1.7889735799314032e+01 1.0967393325790349e+01 -6773 1 0.0 2.0897980829222565e+01 1.8987357560582161e+01 1.1389230168388707e+01 -2629 2 0.0 1.7256097258921411e+01 1.8104707155852445e+01 1.7528473064170079e+01 -3274 2 0.0 2.1310334483953497e+01 1.9204861218061829e+01 2.0372486374177516e+01 -2631 1 0.0 1.7777590457137148e+01 1.7291538957904198e+01 1.7457369279940572e+01 -2630 1 0.0 1.7834986748230740e+01 1.8815275749138745e+01 1.7031455128080104e+01 -8447 1 0.0 2.2116137571540300e+01 1.6084560922871784e+01 2.1233383646111161e+01 -4201 2 0.0 2.0234853204328594e+01 1.6480873685269444e+01 2.0169450731293367e+01 -4203 1 0.0 1.9836625169671091e+01 1.6496878357573880e+01 2.1058842035562733e+01 -4202 1 0.0 2.0646255677669782e+01 1.7388633336927395e+01 2.0049289503973608e+01 -3476 1 0.0 1.9265121586131617e+01 1.5743554296841708e+01 1.8836395916270462e+01 -3276 1 0.0 2.1861451543236534e+01 1.9340186930135435e+01 1.9552964293004774e+01 -589 2 0.0 1.9500469283422181e+01 1.5999963492571112e+01 2.3219565348824926e+01 -1749 1 0.0 2.0716599152159219e+01 1.7504647916060140e+01 2.3390582671527440e+01 -591 1 0.0 1.8752683484044784e+01 1.6043626395761279e+01 2.3827175035815490e+01 -1649 1 0.0 2.1100444013630202e+01 1.7841933347864124e+01 2.5724456483905684e+01 -1648 2 0.0 2.1564041861904045e+01 1.8103475470621810e+01 2.6546410359641918e+01 -4117 2 0.0 1.7892820744145038e+01 1.6478072261500703e+01 2.5809059444191128e+01 -1747 2 0.0 2.1031530061068747e+01 1.8310146766489030e+01 2.3814941559460721e+01 -1748 1 0.0 2.1894482800682912e+01 1.8692986184144100e+01 2.3461625345439494e+01 -1650 1 0.0 2.1774207321651563e+01 1.9042769492275792e+01 2.6492826763384251e+01 -4118 1 0.0 1.8150272939357386e+01 1.7325596717094601e+01 2.6218572557867880e+01 -4119 1 0.0 1.7633645336460450e+01 1.5933483765564979e+01 2.6584810988800061e+01 -2367 1 0.0 2.0416025724346735e+01 1.6880496942934158e+01 2.9632426301181276e+01 -5926 2 0.0 1.7937428269030391e+01 1.8927139699820110e+01 3.1992559335062882e+01 -2366 1 0.0 2.1142318169793743e+01 1.7447650205634808e+01 2.8423739916244315e+01 -2365 2 0.0 2.0605985594943984e+01 1.7682212858713228e+01 2.9231208033320311e+01 -6456 1 0.0 1.9307424313147145e+01 1.8401181848104006e+01 2.8632629838171709e+01 -6454 2 0.0 1.8494773439398635e+01 1.8982240642016755e+01 2.8638615894004207e+01 -5927 1 0.0 1.8378337493129283e+01 1.8642552138800298e+01 3.1189137737270887e+01 -1870 2 0.0 2.1498183328321730e+01 1.8831053021702512e+01 3.2808493975990885e+01 -7905 1 0.0 1.7036271253254213e+01 1.7206685606224866e+01 3.2913501048614549e+01 -2938 2 0.0 1.6942171183171155e+01 1.5659102810663647e+01 2.8500750401870174e+01 -2940 1 0.0 1.7398469692392911e+01 1.5486126660633932e+01 2.9337665849790682e+01 -1871 1 0.0 2.1026061267300694e+01 1.9228994426557097e+01 3.2033133587276296e+01 -8506 2 0.0 2.0761772109542555e+01 1.6504403533377314e+01 3.4063785243683796e+01 -542 1 0.0 1.9344440252264217e+01 1.5888161109612223e+01 3.5489629822529935e+01 -8507 1 0.0 2.1067877976427962e+01 1.7260141236075992e+01 3.3592406222373711e+01 -8508 1 0.0 2.0701524211040578e+01 1.5810171192746971e+01 3.3419253133506231e+01 -665 1 0.0 1.8040596747281018e+01 1.7398446629570550e+01 3.6501463925639712e+01 -664 2 0.0 1.7404809004767312e+01 1.8140720062328416e+01 3.6270681426566625e+01 -4626 1 0.0 1.9208608719109279e+01 1.8818038364653372e+01 3.4793879648034803e+01 -4646 1 0.0 2.0287506706580253e+01 1.8086257950293877e+01 3.8603161269587218e+01 -2860 2 0.0 2.0906827834234502e+01 1.9113764943517126e+01 3.7093235524850797e+01 -2861 1 0.0 2.0410724287150448e+01 1.9051588588213036e+01 3.6263330060412173e+01 -541 2 0.0 1.8837696769399322e+01 1.5723917136352810e+01 3.6393315841798426e+01 -666 1 0.0 1.6924963860563867e+01 1.7823328917602570e+01 3.5495386588241615e+01 -543 1 0.0 1.9486174194397481e+01 1.5749376493033559e+01 3.7110875340350901e+01 -8456 1 0.0 1.7476839124003490e+01 1.8764300649780317e+01 4.1404530162566701e+01 -6381 1 0.0 2.0856644710445416e+01 1.5949038405224321e+01 3.9037697721164804e+01 -2624 1 0.0 1.8499047898205326e+01 1.7248662329729108e+01 3.9930786131974685e+01 -4647 1 0.0 2.0749269098554127e+01 1.8109371611274412e+01 4.0034758693337736e+01 -4645 2 0.0 2.0298733412180944e+01 1.7508428437929357e+01 3.9403267626971655e+01 -5731 2 0.0 2.1812266629969230e+01 1.8329031904651302e+01 4.2198322066109654e+01 -5733 1 0.0 2.1579150920699234e+01 1.7399130875983797e+01 4.2430886583961538e+01 -2623 2 0.0 1.7651000898787135e+01 1.7249755293533518e+01 4.0382168823501772e+01 -5685 1 0.0 1.7703869043610279e+01 1.5651822356689838e+01 4.1190397559276064e+01 -2625 1 0.0 1.7012450784936565e+01 1.7307943333367326e+01 3.9610327734368610e+01 -5185 2 0.0 2.1991893352913042e+01 1.5633496667259607e+01 4.2240947625303136e+01 -301 2 0.0 1.7855730826142327e+01 2.0353062728525323e+01 2.9767614816465338e-01 -31 2 0.0 1.8673519879988646e+01 2.1992630795684747e+01 3.0449002931644009e+00 -7377 1 0.0 2.0837378142699063e+01 2.0953194332470456e+01 5.0641852731183179e-01 -8061 1 0.0 1.7624362875839857e+01 2.2247686205117507e+01 3.8660428991738527e-01 -7375 2 0.0 2.0996650688681502e+01 2.1042974174873333e+01 1.4481803031985510e+00 -7376 1 0.0 2.0206534214310530e+01 2.1563604608922528e+01 1.8408227696108312e+00 -7494 1 0.0 2.1562099722151657e+01 2.0624117553544828e+01 4.0384801813800193e+00 -33 1 0.0 1.8307419767873494e+01 2.2897837321958281e+01 2.7467268359063461e+00 -8059 2 0.0 1.7640793100460950e+01 2.3178456948955048e+01 4.6908454223396234e-01 -4282 2 0.0 1.7292027158342087e+01 1.9689683093723161e+01 4.0299672698237465e+00 -7493 1 0.0 2.0340724737898519e+01 1.9716472472935255e+01 4.0950187002367544e+00 -4284 1 0.0 1.7763418644665592e+01 2.0544335238943216e+01 3.7521057899735348e+00 -4283 1 0.0 1.7268379037438482e+01 1.9743197996867980e+01 5.0258217149124818e+00 -7492 2 0.0 2.0818008636633792e+01 2.0413157466606393e+01 4.6278425450366099e+00 -32 1 0.0 1.9247124790350775e+01 2.2294060608573016e+01 3.7909423753056304e+00 -303 1 0.0 1.7169232513439223e+01 1.9676637462447299e+01 9.0685748794832599e-02 -3198 1 0.0 2.2142167948976297e+01 1.9709482595440718e+01 1.9706617176982051e+00 -4164 1 0.0 2.0710458481445983e+01 2.3203983514575693e+01 5.1195876298776168e+00 -4474 2 0.0 2.1602518500908740e+01 2.2332461106202643e+01 1.0738971432502234e+01 -1422 1 0.0 1.8107218125301955e+01 2.0525823396296538e+01 6.9923576155565215e+00 -1420 2 0.0 1.7140386056563614e+01 2.0494040176115117e+01 6.8601281313757587e+00 -4476 1 0.0 2.1933986022894221e+01 2.1731349354442592e+01 9.9725861337719195e+00 -2963 1 0.0 2.0624913204344015e+01 2.0528214640745727e+01 6.5173381017959908e+00 -4412 1 0.0 1.8727422344183559e+01 2.1127586135547308e+01 1.0432620544157052e+01 -2964 1 0.0 2.0170288621826248e+01 2.1878128759511714e+01 6.9907766128442157e+00 -7427 1 0.0 2.1782522082606608e+01 2.0931465357824802e+01 8.0751277266501376e+00 -1421 1 0.0 1.6893980521129997e+01 1.9623649598907772e+01 7.1984481447000874e+00 -2962 2 0.0 2.0194867388836769e+01 2.0981581784903547e+01 7.2699701773715404e+00 -4411 2 0.0 1.8759907917635552e+01 2.2036714727171287e+01 1.0832910626739492e+01 -7180 2 0.0 1.9299487112159923e+01 1.9403850904654171e+01 1.0127990541851988e+01 -4162 2 0.0 1.9822863286740940e+01 2.3095448817401845e+01 5.5261949236170924e+00 -4475 1 0.0 2.1711907775477638e+01 2.3202236049233893e+01 1.0371801345834413e+01 -7428 1 0.0 2.2357555768837631e+01 1.9858847874839494e+01 8.9937806875057706e+00 -3128 1 0.0 2.1426737749229002e+01 2.1337214083472105e+01 1.5227019396675473e+01 -6529 2 0.0 1.7141532800308227e+01 2.1655371676378103e+01 1.3144076325028063e+01 -3210 1 0.0 2.1985343167969511e+01 2.2299825864026914e+01 1.2474873909730659e+01 -3127 2 0.0 2.1193187262721846e+01 2.0842102305044452e+01 1.5993722036823332e+01 -6111 1 0.0 1.7811902577620693e+01 2.0996460323284925e+01 1.4948233842753057e+01 -6110 1 0.0 1.9338129821240635e+01 2.0849945043868214e+01 1.5581135348183455e+01 -6531 1 0.0 1.7951030957638590e+01 2.1786967227126038e+01 1.2552108130682230e+01 -6109 2 0.0 1.8403556423428167e+01 2.0531350358597418e+01 1.5629482270978405e+01 -3208 2 0.0 2.1935469910346626e+01 2.2188214876907672e+01 1.3476314608046115e+01 -3209 1 0.0 2.1282527002741531e+01 2.2943193010509642e+01 1.3693390863243694e+01 -4413 1 0.0 1.9768024711461287e+01 2.2282294131223683e+01 1.0851031600287577e+01 -2157 1 0.0 1.8129820242619523e+01 2.2000108778205053e+01 1.7307219127229740e+01 -6744 1 0.0 2.1846860786530833e+01 2.3150736211713824e+01 1.8432526223763400e+01 -4786 2 0.0 1.9351012241705494e+01 2.1628955141681498e+01 2.0404119518206901e+01 -4787 1 0.0 1.8797743750566568e+01 2.1633469522463979e+01 1.9618416246295883e+01 -4788 1 0.0 2.0140895857587548e+01 2.1036985875327495e+01 2.0355115418110049e+01 -3129 1 0.0 2.1509657330296456e+01 2.1341108229961200e+01 1.6810225915309317e+01 -2155 2 0.0 1.7875187235818107e+01 2.2397613339748634e+01 1.8158880081210036e+01 -6742 2 0.0 2.2299072378359611e+01 2.2453652767025392e+01 1.7900456019791275e+01 -693 1 0.0 1.8262786134205410e+01 2.1694355485605229e+01 2.1917881048620199e+01 -3275 1 0.0 2.1875648582156611e+01 1.9425187895597325e+01 2.1156625677248798e+01 -3637 2 0.0 1.8779381539598401e+01 2.0168219988595389e+01 2.4619792428522327e+01 -8109 1 0.0 2.0861271084005740e+01 2.2838832184697058e+01 2.5402206081515736e+01 -3639 1 0.0 1.9459522317371096e+01 1.9458564259996486e+01 2.4495867417574502e+01 -3638 1 0.0 1.8337537688863776e+01 2.0303616912368419e+01 2.3768584661684592e+01 -8108 1 0.0 1.9897377658334911e+01 2.1620156990413648e+01 2.5449326986546389e+01 -691 2 0.0 1.7688556699038411e+01 2.1710242595510657e+01 2.2734187259065859e+01 -8107 2 0.0 2.0199098672348438e+01 2.2387030488997492e+01 2.5930138022944437e+01 -8622 1 0.0 1.7319791549590697e+01 2.0570574994495352e+01 2.5946664847719369e+01 -692 1 0.0 1.6849744608083427e+01 2.1696867441792726e+01 2.2262598622615737e+01 -603 1 0.0 1.9135710286063837e+01 2.2718084578250366e+01 2.9046015953860376e+01 -5437 2 0.0 2.1077920830657416e+01 2.0487944409918331e+01 3.0258795403168186e+01 -5439 1 0.0 2.0493817567437098e+01 2.0943347109971707e+01 2.9600480180749564e+01 -602 1 0.0 1.9875778090146746e+01 2.2259399567187089e+01 2.7730869693575126e+01 -601 2 0.0 1.9531902252539865e+01 2.1930144943437377e+01 2.8608058345313154e+01 -5438 1 0.0 2.1895763913378428e+01 2.0606757909195942e+01 2.9775555154489236e+01 -5 1 0.0 2.1644113068765865e+01 2.2008456769542072e+01 3.1451460736701755e+01 -6 1 0.0 2.0841394508411387e+01 2.3108650861226597e+01 3.2310708793181860e+01 -6455 1 0.0 1.8897671440487485e+01 1.9893331659802691e+01 2.8531155233613418e+01 -4 2 0.0 2.1732949562080595e+01 2.2759007502354248e+01 3.2066273865739774e+01 -5928 1 0.0 1.7146045319700328e+01 1.9448550109491212e+01 3.1800083107795519e+01 -6086 1 0.0 1.6819783263486332e+01 2.3228692273643517e+01 2.9876550049249385e+01 -6845 1 0.0 1.7655604944980208e+01 2.0268940384231840e+01 3.4669748385809129e+01 -154 2 0.0 1.7541187419333362e+01 2.0545443358808484e+01 3.8105406132782150e+01 -1313 1 0.0 1.7528635670991807e+01 2.2621039615490915e+01 3.5057552714908212e+01 -6844 2 0.0 1.6804119164519008e+01 2.0681280972936626e+01 3.4673272318801665e+01 -155 1 0.0 1.7540392096150249e+01 1.9584298825986391e+01 3.7958579391344159e+01 -2862 1 0.0 2.1095212982464531e+01 2.0112392144140358e+01 3.7204736816275684e+01 -4624 2 0.0 1.9501755342337230e+01 1.9698683475483005e+01 3.4631000516815163e+01 -156 1 0.0 1.8177689577149096e+01 2.0791543684966761e+01 3.7395197750833020e+01 -4625 1 0.0 2.0266735595943441e+01 1.9592172864991667e+01 3.4035889014047072e+01 -4084 2 0.0 2.1194216795523168e+01 2.1965028098833130e+01 3.7656157299021189e+01 -4085 1 0.0 2.1637096760262480e+01 2.2575773008154414e+01 3.7050312467953219e+01 -4086 1 0.0 2.1815636871101738e+01 2.1688292590567578e+01 3.8385999135533467e+01 -4572 1 0.0 1.9315905738880602e+01 2.3274115865520024e+01 3.8008524855643316e+01 -2716 2 0.0 1.7381832696260307e+01 2.1800291372434337e+01 4.0435618177163818e+01 -4813 2 0.0 2.0273905211881800e+01 2.0122446830731967e+01 4.3275466010267763e+01 -2718 1 0.0 1.7303994435445009e+01 2.0953923407276534e+01 4.0904728541715201e+01 -2717 1 0.0 1.7219462094451462e+01 2.1514180036389142e+01 3.9462971796289352e+01 -4814 1 0.0 2.0821814390330289e+01 1.9417206289695834e+01 4.2829040648680149e+01 -4815 1 0.0 2.0283449337508397e+01 2.0762535725610569e+01 4.2585217093093689e+01 -8455 2 0.0 1.7146103093309144e+01 1.9548281085967972e+01 4.1928465916926896e+01 -6312 1 0.0 1.8515347918517158e+01 2.3048080840210773e+01 4.1030530273675623e+01 -302 1 0.0 1.8427051148150099e+01 2.0375217035330351e+01 4.4089049733774388e+01 -7054 2 0.0 2.2456831990083533e+01 2.6170829583925038e+01 3.4706487707837610e+00 -1034 1 0.0 1.9418652756312792e+01 2.7244653320659864e+01 4.2382081141545358e+00 -1033 2 0.0 1.9365743404683563e+01 2.6545687189602955e+01 3.5966410783701717e+00 -1957 2 0.0 1.7679660843296094e+01 2.6495858322378123e+01 1.3288993422627817e+00 -1959 1 0.0 1.7658834455430053e+01 2.5721217250593885e+01 7.5099117065117316e-01 -6862 2 0.0 1.6893899727965444e+01 2.4819842813955670e+01 5.1221902767742984e+00 -1958 1 0.0 1.7942059427141668e+01 2.6155016496066434e+01 2.1796115555788558e+00 -1035 1 0.0 2.0254452876579823e+01 2.6377071160719165e+01 3.3577367641764289e+00 -6492 1 0.0 2.1560728101195121e+01 2.7206717608969278e+01 -1.6482197372050350e-01 -897 1 0.0 1.7261444277219315e+01 2.3758343070841864e+01 8.9001665253462523e+00 -4954 2 0.0 1.9356877998223894e+01 2.5351073943881826e+01 7.3850651184921956e+00 -4955 1 0.0 1.8768253824980789e+01 2.6069675558593758e+01 7.1281299209495641e+00 -4956 1 0.0 1.8903943902423034e+01 2.4794708495248667e+01 8.1751446537765915e+00 -4163 1 0.0 1.9657997419873887e+01 2.3972556887921854e+01 5.9245139200087635e+00 -384 1 0.0 2.0792591108871214e+01 2.6642908117267591e+01 1.0520913052611638e+01 -5725 2 0.0 2.2381825336053062e+01 2.5238335791683085e+01 6.7971395198240678e+00 -895 2 0.0 1.7873508745815236e+01 2.4221254595370500e+01 9.5072573275347931e+00 -1216 2 0.0 2.1607513751461919e+01 2.5346815440862425e+01 9.6059308938046151e+00 -1217 1 0.0 2.1484986395331291e+01 2.5452416141820656e+01 8.5828923955836380e+00 -5727 1 0.0 2.1524900262360767e+01 2.5058653497999671e+01 6.4715767375060507e+00 -896 1 0.0 1.8091225960402035e+01 2.3412353875254681e+01 1.0060997998861605e+01 -6864 1 0.0 1.7832394644813071e+01 2.4906904288629782e+01 5.2811540218749800e+00 -7102 2 0.0 2.0030976045378832e+01 2.4508311755564943e+01 1.4533861635131355e+01 -7104 1 0.0 2.0538725741126946e+01 2.5293849153071456e+01 1.4678850732915064e+01 -407 1 0.0 1.7339480130783837e+01 2.6301072267960844e+01 1.3357487831668038e+01 -7103 1 0.0 1.9140578744742829e+01 2.4837726024809918e+01 1.4414720719551855e+01 -1057 2 0.0 2.1904923615049498e+01 2.6440414026681655e+01 1.6205641565447678e+01 -382 2 0.0 2.0224283257982286e+01 2.7183454128889196e+01 1.1140838198201427e+01 -408 1 0.0 1.7097360921151136e+01 2.6777882585633723e+01 1.4800946062511224e+01 -406 2 0.0 1.7476506602818837e+01 2.6015134194128656e+01 1.4297870398397752e+01 -383 1 0.0 2.0642409861682058e+01 2.7067588561603220e+01 1.2040911006043149e+01 -5866 2 0.0 1.8700110366841422e+01 2.6081178348417733e+01 2.0272157929204909e+01 -5867 1 0.0 1.8493782079849826e+01 2.5878599039599393e+01 2.1218964028352509e+01 -873 1 0.0 2.1035113265308169e+01 2.5383810859763948e+01 1.9202994008569650e+01 -871 2 0.0 2.1490155240610640e+01 2.4632131630892324e+01 1.9597267901939688e+01 -6477 1 0.0 1.7899254363327913e+01 2.5454310129197790e+01 1.8625889713733322e+01 -872 1 0.0 2.1050402598664725e+01 2.4661307170484530e+01 2.0509675610255464e+01 -6475 2 0.0 1.7846183335818505e+01 2.5245565393785920e+01 1.7691177580147130e+01 -710 1 0.0 1.8642533492235962e+01 2.7095571827156117e+01 1.7047828296334149e+01 -5868 1 0.0 1.8560329732200266e+01 2.7042161472117925e+01 2.0186357955350228e+01 -1059 1 0.0 2.2018616536263597e+01 2.7195585392885505e+01 1.6802937533066483e+01 -6476 1 0.0 1.6940868459235595e+01 2.5423686605775629e+01 1.7434096475972055e+01 -2156 1 0.0 1.8219788704515189e+01 2.3345346589956367e+01 1.8158062211920964e+01 -7894 2 0.0 2.0893906266399330e+01 2.4859572378280113e+01 2.2395979833407637e+01 -232 2 0.0 2.2095520448392104e+01 2.4413045049873087e+01 2.5605079461039505e+01 -233 1 0.0 2.1493609624016429e+01 2.4942129662836912e+01 2.6250809308829307e+01 -2054 1 0.0 1.8701721484989747e+01 2.6377786167017792e+01 2.5972592377529232e+01 -7284 1 0.0 1.7692198543602071e+01 2.5484370192610580e+01 2.3536242617308094e+01 -8215 2 0.0 1.8305574199617407e+01 2.4542359256991830e+01 2.6753755153985640e+01 -7895 1 0.0 2.0021018325838984e+01 2.4884240154382368e+01 2.2800338834839565e+01 -8216 1 0.0 1.7410318456733773e+01 2.4261630116419866e+01 2.6333572935904655e+01 -7896 1 0.0 2.1503555768852905e+01 2.5211206777979669e+01 2.3026049813003386e+01 -8217 1 0.0 1.8991684027789333e+01 2.3948465039018615e+01 2.6315748210142310e+01 -7282 2 0.0 1.7878582378084506e+01 2.5038621950464368e+01 2.2710526943794818e+01 -7283 1 0.0 1.7796046087850282e+01 2.4038095064854101e+01 2.2835676983772686e+01 -2053 2 0.0 1.8554558177220823e+01 2.7127165567026534e+01 2.5299546771401207e+01 -2314 2 0.0 2.0685358527493332e+01 2.5900692787919361e+01 2.7394733847925178e+01 -2097 1 0.0 2.1079994529758661e+01 2.7105949355563627e+01 2.2619119334032515e+01 -2316 1 0.0 2.1125084999961079e+01 2.6784483919984073e+01 2.7285476779076824e+01 -7823 1 0.0 2.0709400938803999e+01 2.4777683246723996e+01 3.0913617212669585e+01 -7599 1 0.0 1.7976074605974670e+01 2.6994421198223726e+01 2.8711040439782838e+01 -1083 1 0.0 1.7075739391274503e+01 2.6289952179384784e+01 3.2604558379732069e+01 -259 2 0.0 1.9339342515330959e+01 2.3726277016339427e+01 3.2704010498488984e+01 -7598 1 0.0 1.7863351071775476e+01 2.5650264016965945e+01 2.8126293408388328e+01 -7822 2 0.0 2.0941832476451705e+01 2.4825777536060034e+01 2.9923934369330691e+01 -7597 2 0.0 1.7444652799385125e+01 2.6183272201841913e+01 2.8789434409720506e+01 -2315 1 0.0 2.0695889111874344e+01 2.5676719987151891e+01 2.8411157739336215e+01 -260 1 0.0 1.8790470015713844e+01 2.3515400359313734e+01 3.1878197820600601e+01 -6087 1 0.0 1.7398016617352898e+01 2.4734797518006069e+01 3.0137376470091066e+01 -7824 1 0.0 2.1900831246039886e+01 2.4724138625385248e+01 3.0004347450580759e+01 -6085 2 0.0 1.7531456752780727e+01 2.3764795166244109e+01 3.0368483663053272e+01 -4570 2 0.0 1.8807779060580813e+01 2.4004905397697769e+01 3.7680920181184348e+01 -3560 1 0.0 1.8717583403148456e+01 2.6791078310749544e+01 3.6436869397352069e+01 -7566 1 0.0 1.9976702464257542e+01 2.5765448675832143e+01 3.3531752945515819e+01 -7565 1 0.0 2.1510486140438410e+01 2.6174766612669409e+01 3.3220827704544547e+01 -1312 2 0.0 1.7897357132725929e+01 2.3538155282761217e+01 3.4932306761547494e+01 -4571 1 0.0 1.8060139223351353e+01 2.4152854117120501e+01 3.8257114528615432e+01 -1314 1 0.0 1.8361377233388147e+01 2.3776816892444153e+01 3.5768576190989307e+01 -7564 2 0.0 2.0591963409099165e+01 2.6548234411582015e+01 3.3477200179515819e+01 -261 1 0.0 1.8697427730053580e+01 2.3477568573032265e+01 3.3449188130824439e+01 -3561 1 0.0 2.0021024497739422e+01 2.6939844734403724e+01 3.5529281151384964e+01 -8577 1 0.0 1.9716472181478018e+01 2.5212933263811728e+01 3.9991040711090378e+01 -6310 2 0.0 1.9310102547709512e+01 2.3588717043764756e+01 4.1143219054379088e+01 -4449 1 0.0 1.8222953294573486e+01 2.5563696203912922e+01 4.1639112653063989e+01 -4486 2 0.0 2.0810742958957348e+01 2.4048185643865583e+01 4.3624169290692720e+01 -1671 1 0.0 1.6957779503337576e+01 2.6625677655077311e+01 3.9657185407276970e+01 -8575 2 0.0 1.9879376500031942e+01 2.6144151183003810e+01 3.9700604667233208e+01 -2682 1 0.0 2.1651038684062467e+01 2.6174201854819596e+01 4.0809535233088354e+01 -2681 1 0.0 2.2143441449362328e+01 2.6522834977721505e+01 4.2188902911892484e+01 -6311 1 0.0 1.9857430397691093e+01 2.3413771062230065e+01 4.1901233069781483e+01 -6490 2 0.0 2.0952656889342194e+01 2.6777776772908300e+01 4.3756984880198715e+01 -4487 1 0.0 2.0943274036449942e+01 2.5104519040878223e+01 4.3683627529101841e+01 -4447 2 0.0 1.7417121392381507e+01 2.6097295376822942e+01 4.1783345373996653e+01 -4448 1 0.0 1.6923119723938068e+01 2.5557402441228621e+01 4.2443644805100050e+01 -8576 1 0.0 1.9618068316046394e+01 2.6091441491977623e+01 3.8790103215070303e+01 -4488 1 0.0 2.0026003435806551e+01 2.3899789242454055e+01 4.4230747390187972e+01 -798 1 0.0 2.2446172167612772e+01 2.9741025351003152e+01 4.6522683559834876e-01 -4619 1 0.0 2.0486564745197818e+01 2.9878460688228053e+01 9.1172946429116553e-01 -7400 1 0.0 1.8597968404511210e+01 2.8359658191655363e+01 1.9515545879669625e+00 -7401 1 0.0 1.9353512071287373e+01 2.9116802193467414e+01 3.0816428161142033e+00 -5181 1 0.0 1.8081043441848340e+01 3.0849852226035342e+01 -2.2746479065336606e-01 -6290 1 0.0 1.7448073237639388e+01 3.0123137930583582e+01 3.3724301012775877e+00 -4618 2 0.0 2.0908506730804742e+01 3.0609017043591692e+01 4.4619344296394137e-01 -7399 2 0.0 1.8935109283521879e+01 2.9242639946966598e+01 2.2422248984894653e+00 -5180 1 0.0 1.6867566839877984e+01 2.9802525338696178e+01 -1.3413313144013900e-01 -1504 2 0.0 1.8175119249244688e+01 2.7861015618904293e+01 6.7601692266421649e+00 -1434 1 0.0 2.1354009832780360e+01 2.9338914054925109e+01 1.0380791185492775e+01 -6099 1 0.0 1.7606777795485986e+01 3.0478227449928440e+01 1.0287748816824800e+01 -1505 1 0.0 1.8206912009729731e+01 2.8099454180842141e+01 7.7251667428105240e+00 -1432 2 0.0 2.2007054141106522e+01 2.9818705071958178e+01 9.7861091478600013e+00 -5499 1 0.0 1.9824519420862032e+01 2.9069400213583297e+01 6.2440727606303152e+00 -2772 1 0.0 1.8917699417745194e+01 2.8028053332290153e+01 1.0096975798551624e+01 -2771 1 0.0 1.7322104080915711e+01 2.8139228537252066e+01 1.0123587688799033e+01 -2770 2 0.0 1.8083765755667844e+01 2.8449694493879079e+01 9.6351662429237859e+00 -5498 1 0.0 2.0327350186985278e+01 3.0344268690401734e+01 5.7725541685985808e+00 -1506 1 0.0 1.7283420328790914e+01 2.8024083173860355e+01 6.4833857010929323e+00 -5497 2 0.0 2.0546763831680380e+01 2.9390764833419485e+01 5.7355432655492695e+00 -7556 1 0.0 2.2311712358395670e+01 2.8838865105690584e+01 5.5613221900914542e+00 -1433 1 0.0 2.2453956590083592e+01 2.9146519336676420e+01 9.1941583990422160e+00 -3213 1 0.0 1.9559687322719292e+01 3.0266512063020876e+01 1.3959901548046290e+01 -711 1 0.0 1.8555971873732378e+01 2.8503604045962913e+01 1.6210499368668650e+01 -7188 1 0.0 2.1262355567548752e+01 2.8672187501854378e+01 1.3655835413537369e+01 -3482 1 0.0 1.7384200088376939e+01 2.9886954612902692e+01 1.4332888703414790e+01 -3483 1 0.0 1.8080469071441655e+01 3.0389077259101242e+01 1.5665051090942127e+01 -3211 2 0.0 2.0440966163023127e+01 3.0456656453792593e+01 1.3590956047659002e+01 -3481 2 0.0 1.8142624745521921e+01 2.9761904056552048e+01 1.4945925264736861e+01 -7187 1 0.0 2.2183993166095433e+01 2.7624651256342492e+01 1.4381216878880130e+01 -7186 2 0.0 2.1880437740905563e+01 2.7947368559930286e+01 1.3499235679556236e+01 -3212 1 0.0 2.1064495927762579e+01 3.0911860844400618e+01 1.4225197794795847e+01 -1666 2 0.0 1.9551810356243781e+01 3.0359541951788756e+01 2.1244011428044111e+01 -885 1 0.0 1.7853283009754836e+01 2.8871043809451422e+01 1.8872517857196225e+01 -4306 2 0.0 2.1316204216828623e+01 2.9390871462668024e+01 1.7543236814238938e+01 -883 2 0.0 1.7640230344269987e+01 2.8912451255319251e+01 1.9816095463573291e+01 -884 1 0.0 1.8404048102811842e+01 2.9477123041597132e+01 2.0215294244817425e+01 -4307 1 0.0 2.0384001275786034e+01 2.9192774148854653e+01 1.7370215618415958e+01 -709 2 0.0 1.8608241106974763e+01 2.8048198190216809e+01 1.7092690983625857e+01 -4308 1 0.0 2.1336835908992789e+01 3.0320283997753503e+01 1.7236012936770660e+01 -6398 1 0.0 2.2110182693530678e+01 2.8516692975270164e+01 1.9043124356896779e+01 -6399 1 0.0 2.2002477263354958e+01 2.8146814593766997e+01 2.0611345859128679e+01 -7481 1 0.0 1.6916453713668389e+01 2.8329727030183275e+01 2.1757531697471347e+01 -467 1 0.0 2.2371901845060620e+01 3.0585290787031212e+01 2.1521880326223403e+01 -4855 2 0.0 2.0306265421258452e+01 3.0056863008527134e+01 2.4263829508783402e+01 -2095 2 0.0 2.1702863681279219e+01 2.7869028710799487e+01 2.2638661278310078e+01 -4856 1 0.0 2.1232694631292940e+01 3.0313542441736338e+01 2.4106347185707005e+01 -3751 2 0.0 1.9567859676718449e+01 3.0699819891239724e+01 2.7038982244185156e+01 -5646 1 0.0 1.6978582956016041e+01 2.8202555243488057e+01 2.5931715140616721e+01 -2055 1 0.0 1.9438289724118835e+01 2.7434019024067059e+01 2.5136714400031146e+01 -2096 1 0.0 2.1182067705423425e+01 2.8582410787078995e+01 2.3091130817597172e+01 -4857 1 0.0 2.0044605770248065e+01 3.0186824632856332e+01 2.5230567519334503e+01 -4277 1 0.0 2.1248735729919701e+01 3.1111442702451946e+01 2.7325317141775656e+01 -1667 1 0.0 1.9670843783666363e+01 3.0279622781888857e+01 2.2204746093127344e+01 -4233 1 0.0 2.0396274834424851e+01 2.7876123682229277e+01 3.2281311604835622e+01 -3756 1 0.0 1.8079659950058950e+01 2.9253411714615922e+01 2.9575031667919713e+01 -4232 1 0.0 2.0712379002093765e+01 2.9244747819706312e+01 3.1777164328503520e+01 -3755 1 0.0 1.9445783964785043e+01 2.8614505867719959e+01 2.9917748585968297e+01 -3754 2 0.0 1.8862212480702947e+01 2.8835110996501975e+01 2.9149295527766995e+01 -4231 2 0.0 2.0731160301823223e+01 2.8344707931714922e+01 3.1462008172293640e+01 -5044 2 0.0 1.9880436150125369e+01 3.0961637916584380e+01 3.2844551911090903e+01 -3752 1 0.0 1.9181879469701197e+01 3.0155796933408844e+01 2.7764874654687162e+01 -3363 1 0.0 1.8826098996471444e+01 2.8863285551839478e+01 3.5694327369047031e+01 -3362 1 0.0 1.7631452627683604e+01 2.9739968499671718e+01 3.5127565305294439e+01 -904 2 0.0 2.1717169069403706e+01 2.9070039388743439e+01 3.7463268879310604e+01 -3015 1 0.0 2.1863057945149240e+01 3.0919841077586955e+01 3.7977289270390102e+01 -906 1 0.0 2.2213179576659766e+01 2.9024222437204717e+01 3.8358914843939800e+01 -5045 1 0.0 1.9291726578754439e+01 3.0474200858112773e+01 3.3448690872744407e+01 -3361 2 0.0 1.8522189054117252e+01 2.9779558260584992e+01 3.5417019491459371e+01 -5877 1 0.0 1.8794573923074847e+01 3.1102747780241131e+01 3.7081139377398699e+01 -5876 1 0.0 1.8617831654032098e+01 3.1033050488111069e+01 3.8589125328294728e+01 -905 1 0.0 2.0992117792244631e+01 2.8384626293459092e+01 3.7546421887652770e+01 -3559 2 0.0 1.9490300273397995e+01 2.7334304881128357e+01 3.6262244781395339e+01 -3577 2 0.0 1.8870137903059977e+01 2.8370842336937287e+01 4.2672134587464683e+01 -8177 1 0.0 1.8662449247680222e+01 2.9710008391898484e+01 4.0929775987046284e+01 -8176 2 0.0 1.8484892877149889e+01 3.0534072038322492e+01 4.0356831799035774e+01 -3578 1 0.0 1.8344969018833432e+01 2.9117776665740813e+01 4.3008432017787172e+01 -8178 1 0.0 1.7529349519457949e+01 3.0703820355584543e+01 4.0527256223185447e+01 -6491 1 0.0 2.0375383668483650e+01 2.7508126737502057e+01 4.3505374113221038e+01 -3579 1 0.0 1.8195270710165996e+01 2.7660442486423680e+01 4.2461016194976452e+01 -5179 2 0.0 1.7452372541776324e+01 3.0321643607285214e+01 4.3937556111032976e+01 -8210 1 0.0 1.8636279132070833e+01 3.3235159781652747e+01 3.7073974491848487e+00 -4661 1 0.0 2.2021031721909708e+01 3.3855643634404245e+01 9.0419222425003509e-01 -8209 2 0.0 1.9458874956206898e+01 3.3428316946425362e+01 4.1630476244858814e+00 -8211 1 0.0 1.9384458483746258e+01 3.2980726496617251e+01 5.0459407154525380e+00 -8463 1 0.0 2.0741352426899823e+01 3.3035337535184716e+01 3.0787049256579406e+00 -8461 2 0.0 2.1381849825693401e+01 3.2934906086178401e+01 2.3646163537793923e+00 -1685 1 0.0 1.7709167133572365e+01 3.2940890115842201e+01 1.3404682074801733e+00 -1684 2 0.0 1.7223575820348803e+01 3.2663912912202598e+01 2.1208065746818239e+00 -4660 2 0.0 2.2382456823069870e+01 3.4381029586491991e+01 1.1585467134205740e-01 -4503 1 0.0 2.0269075038610939e+01 3.5107837205123708e+01 4.4247926026459448e+00 -4620 1 0.0 2.0817454774874413e+01 3.1433927767482825e+01 9.6714172253990993e-01 -8462 1 0.0 2.2217162571263646e+01 3.3123453532930064e+01 2.8600741668082339e+00 -3150 1 0.0 1.8174717900852922e+01 3.1981428044393610e+01 7.0154605685504032e+00 -8141 1 0.0 2.1124185151543536e+01 3.3009475694859972e+01 8.8357472783087996e+00 -3149 1 0.0 1.9732987355879150e+01 3.1868635964248654e+01 7.2268885536290224e+00 -7368 1 0.0 2.0043944053449486e+01 3.4798561235158601e+01 9.4940146428863894e+00 -8142 1 0.0 2.1574242312177251e+01 3.1438866528045285e+01 8.7311512612872964e+00 -7366 2 0.0 2.0630815699460271e+01 3.4410968204164860e+01 1.0205096719024072e+01 -3148 2 0.0 1.9063815594702479e+01 3.1909804623925297e+01 6.5277163993231939e+00 -8140 2 0.0 2.1477181812925075e+01 3.2291340140388265e+01 8.2417687811018077e+00 -6097 2 0.0 1.7289236510815439e+01 3.1412262343437799e+01 1.0368271447281179e+01 -6098 1 0.0 1.8107500824005321e+01 3.1950718350078539e+01 1.0660472944739011e+01 -3293 1 0.0 1.6838898996035500e+01 3.2150184583065190e+01 8.7346983593917020e+00 -7462 2 0.0 1.7332704436357243e+01 3.4473644625418544e+01 1.3290050143707779e+01 -7463 1 0.0 1.6951380088649294e+01 3.5181095429951455e+01 1.2779132661011237e+01 -6185 1 0.0 2.0006232113840905e+01 3.3323964284068566e+01 1.1254202595999789e+01 -7464 1 0.0 1.7577160713820934e+01 3.3863815180617337e+01 1.2608165214312780e+01 -5263 2 0.0 1.8456820557127500e+01 3.2105353715306073e+01 1.6225938497826366e+01 -6186 1 0.0 1.9792125618645677e+01 3.2174919244840979e+01 1.2468282973550759e+01 -6184 2 0.0 1.9511353101134262e+01 3.2564819912724545e+01 1.1643895278047140e+01 -5265 1 0.0 1.7949171195035461e+01 3.2928401677408473e+01 1.6109834715418767e+01 -1668 1 0.0 1.9653790588452146e+01 3.1293810041624614e+01 2.1093073784490684e+01 -6416 1 0.0 2.0480552891862487e+01 3.4082656270028892e+01 2.1239296024433614e+01 -3090 1 0.0 2.1445815833224270e+01 3.2431694154714783e+01 1.8550675168731853e+01 -3089 1 0.0 2.0028287787751765e+01 3.3155832781264444e+01 1.8777151919263954e+01 -3088 2 0.0 2.0655188856887335e+01 3.2818346097910926e+01 1.8116971451020394e+01 -5264 1 0.0 1.9106362671871786e+01 3.2197478487287057e+01 1.6906121647648632e+01 -3321 1 0.0 2.1682775559989135e+01 3.5126068827686311e+01 1.7113601406505218e+01 -6415 2 0.0 2.0473759962256832e+01 3.3368318419758317e+01 2.1995451655685535e+01 -3333 1 0.0 1.9812480187463098e+01 3.5136185950261115e+01 2.7079509961487041e+01 -3838 2 0.0 1.8035407979860661e+01 3.3091505436464296e+01 2.3921062920215434e+01 -3839 1 0.0 1.8838135361714730e+01 3.2667314166605678e+01 2.3465420389016412e+01 -2254 2 0.0 1.7704341389198479e+01 3.3006290809822737e+01 2.6927176270162061e+01 -6417 1 0.0 2.1342223819285497e+01 3.3423050709403967e+01 2.2462495911763693e+01 -3840 1 0.0 1.7265774286157164e+01 3.2701378763444119e+01 2.3533548586043324e+01 -2255 1 0.0 1.8081433364477526e+01 3.3069984488344282e+01 2.6013019191541979e+01 -2256 1 0.0 1.6983738831966807e+01 3.2334967165331847e+01 2.6954602863732749e+01 -7712 1 0.0 1.9471068560920624e+01 3.4824774069230763e+01 2.3391161846379319e+01 -4276 2 0.0 2.2130435804187755e+01 3.1490414397666900e+01 2.7385317430383914e+01 -3753 1 0.0 1.8933387436022979e+01 3.1410004494816345e+01 2.6814708355188461e+01 -8567 1 0.0 1.8151039511666546e+01 3.2994180878761668e+01 3.0592141528651194e+01 -458 1 0.0 1.9038610199258116e+01 3.3636802531789769e+01 2.8574973137253949e+01 -459 1 0.0 2.0030311871031923e+01 3.4180603295316963e+01 2.9632614234697421e+01 -457 2 0.0 1.9422837352476702e+01 3.3470037437613968e+01 2.9421443847381106e+01 -8568 1 0.0 1.8403854176112105e+01 3.2100468660004751e+01 3.1826472599821923e+01 -7287 1 0.0 1.7679508123149585e+01 3.3997788431698162e+01 3.2865221335578056e+01 -6297 1 0.0 2.2175564335477063e+01 3.4760881708249222e+01 2.8848838247494321e+01 -8566 2 0.0 1.7707394049776017e+01 3.2769887351944298e+01 3.1498888971604821e+01 -1531 2 0.0 2.2148432197801611e+01 3.5092748217875467e+01 3.0708973285102523e+01 -6295 2 0.0 2.2006100992389015e+01 3.4571731714721487e+01 2.7917497302560978e+01 -4278 1 0.0 2.1883527976776985e+01 3.2445218752811122e+01 2.7626714312394547e+01 -6223 2 0.0 1.8946148689071677e+01 3.4484362489448166e+01 3.7539469322572316e+01 -7766 1 0.0 1.9442699840360994e+01 3.4434965982607267e+01 3.4506257369576872e+01 -7767 1 0.0 1.9694407125671599e+01 3.4622828065401649e+01 3.5963416336721338e+01 -6225 1 0.0 1.8723068936770414e+01 3.3530352060380544e+01 3.7578183509142733e+01 -5875 2 0.0 1.8906988078492329e+01 3.1617285427663500e+01 3.7843577506040191e+01 -6224 1 0.0 1.9422254217010419e+01 3.4630949674354120e+01 3.8399488242403976e+01 -7765 2 0.0 2.0183426235740086e+01 3.4675280638343580e+01 3.5115995729086094e+01 -6305 1 0.0 2.1161700644342897e+01 3.3103849641526402e+01 3.4940438279337954e+01 -6304 2 0.0 2.1581835659282991e+01 3.2265881864614407e+01 3.4703679510051643e+01 -7286 1 0.0 1.7080866445615921e+01 3.4505244145272634e+01 3.4254252494311331e+01 -3014 1 0.0 2.0915760440035577e+01 3.2153422711274715e+01 3.8098504387494756e+01 -6306 1 0.0 2.1472570742147060e+01 3.1790510366076759e+01 3.5530241948724296e+01 -3013 2 0.0 2.1800360521787823e+01 3.1893350069973465e+01 3.7805702030328277e+01 -5046 1 0.0 2.0459486726748885e+01 3.1478497678630109e+01 3.3477904455724129e+01 -7285 2 0.0 1.7859601615875778e+01 3.4617344288782327e+01 3.3590733034928789e+01 -5389 2 0.0 2.0420570222041096e+01 3.2560557430444618e+01 4.1245365368426462e+01 -5390 1 0.0 2.0325027007494555e+01 3.3409858748682332e+01 4.0743465132281187e+01 -5391 1 0.0 1.9731150460919284e+01 3.1882944674055771e+01 4.0993885403260904e+01 -7325 1 0.0 2.2354601283421022e+01 3.2899026654167528e+01 4.1926594211483021e+01 -7334 1 0.0 1.9819432485833470e+01 3.3785092113471109e+01 4.3817140429137567e+01 -7333 2 0.0 1.9342337155800791e+01 3.2959017280649590e+01 4.3801195755153017e+01 -7335 1 0.0 1.9563795555316023e+01 3.2603692192656283e+01 4.2858850081577160e+01 -3928 2 0.0 2.0292031841961975e+01 3.5067469578186831e+01 3.9797018367397982e+01 -1065 1 0.0 1.7917879109055402e+01 3.7494319310779318e+01 3.7955998924710084e+00 -4501 2 0.0 2.0623891240681633e+01 3.6000973917794802e+01 4.5993783088403113e+00 -7917 1 0.0 2.0711862079090228e+01 3.7025441250236611e+01 7.9254789994682984e-01 -1924 2 0.0 2.1009496199629410e+01 3.8445619746751049e+01 2.3158505012077057e+00 -1063 2 0.0 1.8292114900157127e+01 3.7440668603296558e+01 4.6737689329225898e+00 -4502 1 0.0 2.1213019355269836e+01 3.6070549615145467e+01 3.8505652924265332e+00 -7916 1 0.0 2.1520494007131408e+01 3.5812246832070834e+01 1.8384797335998293e-02 -1926 1 0.0 2.0991486947362723e+01 3.8308989034654644e+01 3.3334257024332525e+00 -7915 2 0.0 2.0752903897811052e+01 3.6480105546993322e+01 -1.2186081527713447e-01 -1064 1 0.0 1.9136025984987050e+01 3.6961675769492672e+01 4.6189876894060484e+00 -4550 1 0.0 1.8346953245048581e+01 3.6382381078139915e+01 -1.6256316370167312e-01 -8511 1 0.0 1.8908520406732841e+01 3.8485737032716983e+01 9.4722758515142154e+00 -2577 1 0.0 2.1172193804997100e+01 3.7871087908843087e+01 1.0551640546199151e+01 -8509 2 0.0 1.9834366948205648e+01 3.8588876877654130e+01 9.2605559602599410e+00 -3947 1 0.0 1.9431820575048118e+01 3.6631806191961054e+01 8.2662361458232141e+00 -3948 1 0.0 1.9377839849371689e+01 3.5240109005492748e+01 7.4765145464540934e+00 -4610 1 0.0 1.6899323571895405e+01 3.7292101338661730e+01 8.5076701518853195e+00 -3946 2 0.0 1.9291917113965486e+01 3.5697727209881172e+01 8.3130132680223490e+00 -4609 2 0.0 1.7144886249948261e+01 3.7637582770672914e+01 9.3589405322810961e+00 -3819 1 0.0 1.6909085007520943e+01 3.6315892644753930e+01 6.5158249091682263e+00 -2492 1 0.0 2.1716712703358329e+01 3.8820443062014483e+01 5.5320969473598902e+00 -7367 1 0.0 2.1161208658456665e+01 3.5219967928772711e+01 1.0468726686212543e+01 -2847 1 0.0 1.8295000604496238e+01 3.9094672861648078e+01 5.4720780085500165e+00 -7405 2 0.0 1.9541850450488063e+01 3.6284430859611462e+01 1.3052900857738765e+01 -3049 2 0.0 1.8123546646775566e+01 3.7636355083418003e+01 1.4655337692843895e+01 -2472 1 0.0 2.1276541086897176e+01 3.8716386905423448e+01 1.5751636190293766e+01 -7407 1 0.0 1.9066104617017341e+01 3.6746268699192925e+01 1.3775620290637628e+01 -7406 1 0.0 1.9012415420560782e+01 3.5481817219021863e+01 1.3012489396617122e+01 -2576 1 0.0 2.0769112771121023e+01 3.7110959585628230e+01 1.1728706526079188e+01 -5478 1 0.0 2.1270850839598783e+01 3.6084047336996420e+01 1.3428090424261805e+01 -3050 1 0.0 1.8564491630333880e+01 3.7915734906307144e+01 1.5481427956255208e+01 -3051 1 0.0 1.7435105807061529e+01 3.6990502681417887e+01 1.4953898391432228e+01 -5476 2 0.0 2.2183690019616090e+01 3.6284950796971636e+01 1.3851886219131471e+01 -2575 2 0.0 2.1527998440001500e+01 3.7220805532566928e+01 1.1172027215837298e+01 -2470 2 0.0 2.2016269688176475e+01 3.8244119557341492e+01 1.6221212319891336e+01 -2907 1 0.0 1.7275072739233760e+01 3.9130520754687915e+01 1.3609561490125861e+01 -3320 1 0.0 2.1542822754194802e+01 3.6664651903798287e+01 1.7221363975983245e+01 -10 2 0.0 1.8537639046086937e+01 3.8380111395303523e+01 1.7509267772564627e+01 -12 1 0.0 1.9216685434304456e+01 3.8067786691547674e+01 1.8079482096275672e+01 -3858 1 0.0 2.1112117232681427e+01 3.8693115770859691e+01 2.0790538919909345e+01 -1398 1 0.0 1.7422149573651200e+01 3.7076999086905005e+01 2.0459596971247468e+01 -6209 1 0.0 2.0669057484906979e+01 3.5596000560404804e+01 1.9450401468777525e+01 -1397 1 0.0 1.8637510403984489e+01 3.7787195946968396e+01 2.0949785841350185e+01 -4935 1 0.0 1.7012010513572648e+01 3.7363548106966981e+01 1.8055178706163534e+01 -3319 2 0.0 2.1418947599428972e+01 3.5870434228657615e+01 1.7707263353526692e+01 -1396 2 0.0 1.8061526578348175e+01 3.7040798270672930e+01 2.1191064994328617e+01 -6210 1 0.0 1.9431251148054880e+01 3.5727382530490210e+01 2.0554122987008299e+01 -6208 2 0.0 2.0305260392472704e+01 3.5330113145352755e+01 2.0309407631758635e+01 -7844 1 0.0 1.6776151253207953e+01 3.5613268277576068e+01 2.3530372022970845e+01 -3466 2 0.0 2.2297380468617330e+01 3.6431867416512283e+01 2.3650107525116002e+01 -7845 1 0.0 1.7932837700448673e+01 3.6406113297597429e+01 2.3990588494434391e+01 -3332 1 0.0 1.9259565543714622e+01 3.5752355863984896e+01 2.5794958684754288e+01 -7843 2 0.0 1.6957713208602900e+01 3.6433285732370187e+01 2.3947075167327561e+01 -7711 2 0.0 1.9554817277102430e+01 3.5613532149492762e+01 2.4052388238282347e+01 -7713 1 0.0 2.0412338166038872e+01 3.6040851827779420e+01 2.3775492737181388e+01 -3331 2 0.0 1.9157314303120451e+01 3.5795120214551744e+01 2.6785697675488191e+01 -6296 1 0.0 2.2413664376757428e+01 3.5306927527402479e+01 2.7485253169621114e+01 -2188 2 0.0 1.9798312926911024e+01 3.5728854512548445e+01 3.1762461125000176e+01 -4292 1 0.0 1.8635599753589084e+01 3.8167200557963042e+01 2.9049516474722196e+01 -2189 1 0.0 1.9546144321899320e+01 3.6637741662248835e+01 3.1676374421319213e+01 -2190 1 0.0 1.9287376028135238e+01 3.5380292111102897e+01 3.2507548380302765e+01 -2482 2 0.0 1.8557320940934584e+01 3.8444945805981469e+01 3.1139432453826757e+01 -4291 2 0.0 1.9157568173243902e+01 3.8200701394299422e+01 2.8206980907972131e+01 -2484 1 0.0 1.7599842333683625e+01 3.8621380561550197e+01 3.1467124517909312e+01 -4293 1 0.0 1.9225435586945789e+01 3.7336602462214032e+01 2.7758151479306026e+01 -1532 1 0.0 2.1297607572238665e+01 3.5303227223314131e+01 3.1148176983500328e+01 -2970 1 0.0 2.1013874468446069e+01 3.6221721259023674e+01 3.4823515096483177e+01 -6323 1 0.0 1.7313897040400455e+01 3.5384225550947725e+01 3.7517406789596706e+01 -622 2 0.0 1.8075170896195893e+01 3.7712660347609969e+01 3.4946913824177599e+01 -624 1 0.0 1.7567425889937262e+01 3.7021279077295105e+01 3.5373582239621228e+01 -1754 1 0.0 2.2294219103690025e+01 3.7049201882086365e+01 3.6631807724674843e+01 -2969 1 0.0 2.2400958233630387e+01 3.6995322153414477e+01 3.4370888094167469e+01 -2968 2 0.0 2.1548282810164608e+01 3.7054768106719742e+01 3.4838074669201603e+01 -623 1 0.0 1.8669823876533197e+01 3.7189934176938365e+01 3.4416979293354700e+01 -5546 1 0.0 1.7783179840910886e+01 3.8329630885966345e+01 3.7806414019513227e+01 -4189 2 0.0 1.9556626600817260e+01 3.7384123557705223e+01 4.1417739635256368e+01 -3301 2 0.0 2.2017236518254830e+01 3.8272708448099969e+01 4.2921858936726409e+01 -3929 1 0.0 1.9908040607399354e+01 3.5835808170485166e+01 4.0299684933701656e+01 -4190 1 0.0 2.0296111886105766e+01 3.7966947867980146e+01 4.1098799985775742e+01 -4191 1 0.0 1.9920659780909133e+01 3.7239095204099840e+01 4.2310636515950023e+01 -3302 1 0.0 2.2070299792550742e+01 3.9110903690374300e+01 4.3385099929830176e+01 -6468 1 0.0 2.2175753911519216e+01 3.8578204743790465e+01 3.8888038428166894e+01 -6466 2 0.0 2.1921665872114016e+01 3.8948086391610715e+01 3.9720084390983615e+01 -3303 1 0.0 2.1661295915178542e+01 3.7629905975847763e+01 4.3645838983070973e+01 -4549 2 0.0 1.7535343248012023e+01 3.6854382535096413e+01 4.4280683235107688e+01 -4551 1 0.0 1.7838394369091109e+01 3.7676697990199443e+01 4.3915897298396246e+01 -3930 1 0.0 2.1211293542740510e+01 3.5281135539642847e+01 3.9427808330585620e+01 -1258 2 0.0 2.1792606228499277e+01 4.2639742214860036e+01 1.3338055474051520e+00 -3911 1 0.0 2.0830973418131563e+01 4.2833873632237442e+01 4.9819686051760552e+00 -1250 1 0.0 1.8106038901725295e+01 4.1351486267227727e+01 4.3863348877656687e+00 -2491 2 0.0 2.1243457566869235e+01 3.9490783502559871e+01 5.0302551113833136e+00 -1260 1 0.0 2.1064026073535736e+01 4.1994755590218396e+01 1.3959749066653302e+00 -2221 2 0.0 1.9569781501012535e+01 4.0861158842733339e+01 1.4389367924463394e+00 -2222 1 0.0 1.8892072534308976e+01 4.0686460531158403e+01 7.7412572388896583e-01 -2223 1 0.0 1.8964421126314171e+01 4.1265867817970488e+01 2.1521553156431290e+00 -1249 2 0.0 1.8122972616551333e+01 4.1676261231448485e+01 3.4595793032266782e+00 -1251 1 0.0 1.7173136108467876e+01 4.2117953466226346e+01 3.3535168854544097e+00 -1925 1 0.0 2.0464650656249642e+01 3.9226342693357459e+01 1.9866461801252746e+00 -2846 1 0.0 1.7801563798655931e+01 4.0281491692478028e+01 6.4584890253138401e+00 -4246 2 0.0 1.6995612977989030e+01 4.0627298575853573e+01 8.3700386008012018e+00 -3910 2 0.0 2.1473542095612849e+01 4.2404545477664570e+01 5.6069606246756916e+00 -2845 2 0.0 1.8403095472033190e+01 4.0047289275915617e+01 5.6568043062792794e+00 -5200 2 0.0 1.8795586794524734e+01 4.2783986168413698e+01 9.0831337442801789e+00 -2527 2 0.0 2.1052662314464374e+01 4.1191632941585567e+01 9.2163305268600446e+00 -2529 1 0.0 2.1736035820906995e+01 4.1129613598526973e+01 9.9092296618351163e+00 -4248 1 0.0 1.7676703069948019e+01 4.1331959566293349e+01 8.5998580388012442e+00 -2528 1 0.0 2.1504374013113612e+01 4.0861820587451703e+01 8.4512380128964022e+00 -5201 1 0.0 1.9768854929795019e+01 4.2655843941808044e+01 9.1112609549570998e+00 -8510 1 0.0 1.9907355428445189e+01 3.9540195026796788e+01 9.1793465416121212e+00 -2493 1 0.0 2.0360215332981937e+01 3.9570363007333384e+01 5.4447672418585276e+00 -3912 1 0.0 2.1514941345555297e+01 4.1440238363003921e+01 5.4877801773366750e+00 -7308 1 0.0 2.1859425990583148e+01 4.1869196996408938e+01 1.6062956187778667e+01 -5581 2 0.0 1.8600869273536475e+01 4.0673173930300315e+01 1.6186256673726035e+01 -2905 2 0.0 1.6872427988013790e+01 4.0003228621055548e+01 1.3328021824956615e+01 -2906 1 0.0 1.7534736790035932e+01 4.0571594418173639e+01 1.3055793475833871e+01 -5583 1 0.0 1.9160978976254547e+01 4.0689907646662995e+01 1.5408243124878624e+01 -7307 1 0.0 2.1016017057702268e+01 4.3054619316935785e+01 1.5612116447496126e+01 -353 1 0.0 2.1250841790541319e+01 4.0595908102366856e+01 1.4092407072802640e+01 -5149 2 0.0 1.8739948714542557e+01 4.2113321869145821e+01 1.2010484561756455e+01 -5151 1 0.0 1.9686219836275583e+01 4.2219798966446668e+01 1.1717594155833956e+01 -352 2 0.0 2.0632654077134941e+01 3.9901179149348565e+01 1.4322943129109261e+01 -7306 2 0.0 2.1583117047350640e+01 4.2321248940944820e+01 1.5277691659973868e+01 -5150 1 0.0 1.8243487923672962e+01 4.2305147162028788e+01 1.1201683029413939e+01 -2299 2 0.0 2.2051834039215198e+01 4.1759222219992722e+01 1.1710261609284858e+01 -354 1 0.0 2.0324570391454415e+01 3.9449525513759923e+01 1.3491298866989739e+01 -2300 1 0.0 2.2419514977932501e+01 4.2531997797888756e+01 1.2200169636317383e+01 -11 1 0.0 1.8588150889867002e+01 3.9328441329050790e+01 1.7358047035759128e+01 -3505 2 0.0 2.1114918153106721e+01 4.1816445253589926e+01 1.9456601807670683e+01 -5582 1 0.0 1.8645634389571249e+01 4.1449985689651690e+01 1.6649745572027857e+01 -3857 1 0.0 2.0457563115269767e+01 4.0058185628086257e+01 2.0266076516208926e+01 -3506 1 0.0 2.1916003853597761e+01 4.1715982704392303e+01 1.8926182821161728e+01 -3507 1 0.0 2.1110644234352165e+01 4.2535887623378457e+01 2.0003583326596122e+01 -4592 1 0.0 1.9184681976861008e+01 4.3049052127624556e+01 1.8804407312174419e+01 -4593 1 0.0 1.7748673813463448e+01 4.2691646143348784e+01 1.8453947545721771e+01 -3856 2 0.0 2.0248244586351351e+01 3.9187000651268882e+01 2.0622588045191399e+01 -5327 1 0.0 1.8755899296079669e+01 3.9494416272502512e+01 2.3556538333297926e+01 -2844 1 0.0 2.0102479027733850e+01 4.1450443919550906e+01 2.3101611817503617e+01 -4471 2 0.0 2.2026670089703092e+01 4.0706202200880178e+01 2.5028470648115018e+01 -4773 1 0.0 2.0251890237275823e+01 4.1986471306054227e+01 2.7357933739523038e+01 -2842 2 0.0 2.0366041853209641e+01 4.2308306560858888e+01 2.2800045737080474e+01 -5328 1 0.0 2.0071663043412272e+01 3.9383687821028055e+01 2.2645840699409590e+01 -2720 1 0.0 1.7883106340299271e+01 4.1398109707780144e+01 2.5309802018342669e+01 -2721 1 0.0 1.7435843335527657e+01 4.2171475311057854e+01 2.3897374328240964e+01 -4771 2 0.0 2.1037600325175365e+01 4.2593855929005542e+01 2.7032716507229384e+01 -2719 2 0.0 1.7216882709219476e+01 4.2002277740192675e+01 2.4856245531600013e+01 -3427 2 0.0 1.8654698234508455e+01 4.0700817588820421e+01 2.7042861174816561e+01 -4472 1 0.0 2.1471945586243677e+01 4.0040146158515661e+01 2.4657410363863917e+01 -5326 2 0.0 1.9722483032834525e+01 3.9477389175259773e+01 2.3560636975693367e+01 -4772 1 0.0 2.1528236708579964e+01 4.1954343705022417e+01 2.6463685483413702e+01 -2843 1 0.0 2.1099743332935564e+01 4.2617427828047006e+01 2.3348276287480189e+01 -3429 1 0.0 1.9031484635736724e+01 3.9805835533135294e+01 2.7156250324499673e+01 -4111 2 0.0 1.7488976585282487e+01 4.2686707831116287e+01 2.2338376734483450e+01 -4113 1 0.0 1.8468528612745619e+01 4.2567184891716430e+01 2.2179368899677080e+01 -7225 2 0.0 1.9622139146533801e+01 4.1139228578804726e+01 3.1942644004079401e+01 -1160 1 0.0 2.2123354556645875e+01 4.2944126076142638e+01 2.8216102410675205e+01 -7226 1 0.0 2.0379755130081726e+01 4.1675018868555490e+01 3.1550100177569611e+01 -2483 1 0.0 1.8956287586014835e+01 3.9323634837712717e+01 3.1090146466802523e+01 -3428 1 0.0 1.8056055737161028e+01 4.0797185132963754e+01 2.7832364628588440e+01 -763 2 0.0 1.7405859011467545e+01 4.2384388829218238e+01 3.2437969646593189e+01 -7227 1 0.0 1.8870768355791174e+01 4.1717870558746547e+01 3.2145943430926820e+01 -464 1 0.0 1.7280010752303451e+01 4.1443994759285346e+01 3.0356242045947386e+01 -463 2 0.0 1.6855771215074263e+01 4.1458836652485942e+01 2.9478151145337751e+01 -2041 2 0.0 2.1661266094622430e+01 4.3011969041510561e+01 3.1383117003288746e+01 -2042 1 0.0 2.2123508014850007e+01 4.2947487417605835e+01 3.0505218616804108e+01 -4850 1 0.0 2.0157018138824021e+01 4.0248429436813552e+01 3.4277513260853851e+01 -7925 1 0.0 2.0467380502175892e+01 4.1620388781311114e+01 3.8163528422902203e+01 -247 2 0.0 1.7403743424321419e+01 4.2141715950702029e+01 3.5296860890938262e+01 -7926 1 0.0 2.0325707236446895e+01 4.0710830091476026e+01 3.7011975387152262e+01 -4849 2 0.0 2.0955485160609356e+01 4.0282454074347996e+01 3.4890793963063473e+01 -7924 2 0.0 1.9991215282594524e+01 4.0813989370393159e+01 3.7932069866236731e+01 -249 1 0.0 1.7570956796480569e+01 4.1366907583772758e+01 3.5815319933053004e+01 -5547 1 0.0 1.8465860812175311e+01 3.9675033050397495e+01 3.8037003930670082e+01 -5545 2 0.0 1.7604768322607530e+01 3.9246224921847187e+01 3.8124572378352710e+01 -765 1 0.0 1.7082344830391325e+01 4.2250917296422557e+01 3.3352766500586895e+01 -4851 1 0.0 2.1553141627685516e+01 3.9507464384199139e+01 3.4735466990698882e+01 -1794 1 0.0 2.2384882618091481e+01 4.1632778203617185e+01 3.5292566752289247e+01 -6918 1 0.0 1.8614694144356282e+01 4.0198946299500555e+01 4.3396454724456845e+01 -1041 1 0.0 1.9368353282030220e+01 4.2412475657696262e+01 4.3155664858029922e+01 -3555 1 0.0 1.7755426670393362e+01 4.0169386739792934e+01 3.9795707375255859e+01 -3554 1 0.0 1.8776897897758726e+01 4.0983552944321190e+01 4.0622027908449851e+01 -1039 2 0.0 1.9719283509668113e+01 4.1633363642862541e+01 4.2629070925507776e+01 -1040 1 0.0 2.0656996221720529e+01 4.1471822702868501e+01 4.2905425524676900e+01 -3553 2 0.0 1.7796877307985241e+01 4.0790841384211824e+01 4.0554797083780898e+01 -6916 2 0.0 1.8184540899469354e+01 3.9392313841103373e+01 4.3229361577601935e+01 -4912 2 0.0 2.1450790653252337e+01 4.2790292913624448e+01 3.8949390556966421e+01 -4913 1 0.0 2.2330723032965814e+01 4.2941043335220378e+01 3.9193029644227423e+01 -6467 1 0.0 2.1373564735708452e+01 3.9675146778475522e+01 3.9458753029037126e+01 -6917 1 0.0 1.8178057207806351e+01 3.9257386189919032e+01 4.2271743791995064e+01 -6067 2 0.0 2.1980221690780080e+01 4.6044304360501769e+01 5.1495072260351937e-01 -7984 2 0.0 1.9205385941627195e+01 4.5235035815618978e+01 3.1096542892289802e-01 -7986 1 0.0 1.8829435414340185e+01 4.5124829071596253e+01 1.1974770684483025e+00 -4002 1 0.0 1.8530744770036414e+01 4.5898366803173566e+01 3.1917546186835350e+00 -1259 1 0.0 2.1339910755262277e+01 4.3455693830701520e+01 1.5441142806791708e+00 -2503 2 0.0 1.9777486890956737e+01 4.4009572292890432e+01 3.8494664105662295e+00 -4898 1 0.0 2.2409520195837086e+01 4.4672481268072922e+01 3.2469304290147303e+00 -4000 2 0.0 1.7895941074985451e+01 4.6096813999095673e+01 2.4806151006727881e+00 -7985 1 0.0 2.0159723780417952e+01 4.5417960343639301e+01 5.4027096137613895e-01 -4001 1 0.0 1.7041198496480177e+01 4.6095806901120177e+01 2.9934954074043931e+00 -2505 1 0.0 1.9438812054830070e+01 4.4422253000599127e+01 4.6668466578836885e+00 -2504 1 0.0 1.9219789675876353e+01 4.3210367579251354e+01 3.7125292716877629e+00 -6069 1 0.0 2.2098839101471452e+01 4.5504063673798605e+01 -3.2112889544278139e-01 -5399 1 0.0 1.8169284193041328e+01 4.5556660262590249e+01 1.0681512157491651e+01 -5898 1 0.0 1.9122872374293003e+01 4.5108372206243750e+01 6.5904279249818822e+00 -7498 2 0.0 2.0119764341925784e+01 4.6415182588582276e+01 6.2508836720433081e+00 -5202 1 0.0 1.8665230710335923e+01 4.3748517725142321e+01 9.2822330818672985e+00 -5896 2 0.0 1.8513455635508457e+01 4.4359150725562714e+01 6.3337784052482808e+00 -1413 1 0.0 2.2099208928817998e+01 4.6450741855084246e+01 8.9988764015488663e+00 -5897 1 0.0 1.8811705667327271e+01 4.3628321386206615e+01 6.9461202017561448e+00 -5400 1 0.0 1.8656587157642900e+01 4.6258117177112453e+01 9.3580422604288351e+00 -5398 2 0.0 1.8769670891907314e+01 4.5406770050941006e+01 9.9113361736500991e+00 -6101 1 0.0 2.1890049664580690e+01 4.4798637365324005e+01 1.0456764673909374e+01 -7500 1 0.0 2.0283014657495475e+01 4.6788674959415303e+01 5.3801705581641999e+00 -1400 1 0.0 2.2364306747682903e+01 4.3205277392858640e+01 7.0633866267637995e+00 -4854 1 0.0 1.9940400568268657e+01 4.5308080103198783e+01 1.1473518544062197e+01 -4852 2 0.0 2.0616324349637530e+01 4.4917913757606591e+01 1.2070092853025795e+01 -1689 1 0.0 1.9191476352857588e+01 4.4829212090933993e+01 1.4898665456448242e+01 -2371 2 0.0 1.6919895159680152e+01 4.5279639561119147e+01 1.2027651572716803e+01 -1742 1 0.0 1.7295286561626632e+01 4.3961601396949810e+01 1.5402502200965229e+01 -4853 1 0.0 2.1014420134264018e+01 4.5595250672563857e+01 1.2575285194821836e+01 -4407 1 0.0 2.1492896292797070e+01 4.6131685745594460e+01 1.5757134915471312e+01 -1687 2 0.0 1.8806407322987326e+01 4.3957253916785554e+01 1.4772364886674131e+01 -4405 2 0.0 2.0649878842854513e+01 4.6053533193654054e+01 1.5278599184031645e+01 -4406 1 0.0 2.0501413829798370e+01 4.6975408997969588e+01 1.4989794504670733e+01 -2373 1 0.0 1.7161121234281257e+01 4.4410419665711352e+01 1.2339646337003332e+01 -1688 1 0.0 1.9092358973436603e+01 4.3645793352973676e+01 1.3948681540335853e+01 -347 1 0.0 2.1085651965773028e+01 4.4034522945667440e+01 2.1497993911303745e+01 -4591 2 0.0 1.8412069390877193e+01 4.3366446638884064e+01 1.8263160303306385e+01 -7455 1 0.0 1.8230890749072316e+01 4.5729529550319604e+01 2.0429283843227225e+01 -348 1 0.0 2.0275384666125415e+01 4.4916963989416594e+01 2.0519525850781957e+01 -7453 2 0.0 1.8944832625045457e+01 4.5736515658306388e+01 1.9754244029930053e+01 -7454 1 0.0 1.8525335776386875e+01 4.5154832532589133e+01 1.9055111623581411e+01 -346 2 0.0 2.1163517376108160e+01 4.4520916603602480e+01 2.0642841637712177e+01 -4158 1 0.0 1.7303550548457263e+01 4.6947558987961735e+01 1.6432036018549155e+01 -2200 2 0.0 2.1931254214740139e+01 4.4309345385253700e+01 2.4141790629539514e+01 -4112 1 0.0 1.7222582321527074e+01 4.3577519113729345e+01 2.2007511963959196e+01 -3550 2 0.0 2.0968682213646797e+01 4.6948552227838469e+01 2.7435935067221610e+01 -7248 1 0.0 2.1947400338252347e+01 4.6386006242702884e+01 2.3404050486270737e+01 -3297 1 0.0 1.8127798548449395e+01 4.6835019256266499e+01 2.4535461276020190e+01 -2202 1 0.0 2.1252316727057732e+01 4.4119723000247312e+01 2.4831023687538348e+01 -49 2 0.0 1.9982213312810288e+01 4.6597305423120254e+01 3.1555652107721986e+01 -51 1 0.0 2.0031637929739787e+01 4.5908967514988305e+01 3.2289534691526555e+01 -476 1 0.0 1.9368777652088699e+01 4.6344911121137905e+01 2.8371623380501273e+01 -2043 1 0.0 2.1699991231366102e+01 4.3920271274002523e+01 3.1649121697497748e+01 -477 1 0.0 1.8921185507051288e+01 4.6271189153006254e+01 2.9877850661986582e+01 -3551 1 0.0 2.1498046800404662e+01 4.6422359643876376e+01 2.7986788049226671e+01 -5723 1 0.0 1.7444420767987445e+01 4.5075116730126958e+01 2.8678636876934426e+01 -475 2 0.0 1.8542846520354662e+01 4.6454999704006319e+01 2.9003752702846764e+01 -2506 2 0.0 2.0233694868819672e+01 4.4609410355685604e+01 3.3343062537878595e+01 -6884 1 0.0 1.8144145876626222e+01 4.5150128182503451e+01 3.4657769301534273e+01 -290 1 0.0 1.7021022951270172e+01 4.6073480280715401e+01 3.7649122215177002e+01 -2507 1 0.0 2.0691752591577458e+01 4.4404277554935341e+01 3.4158700302133397e+01 -1500 1 0.0 1.9649644097257209e+01 4.5400017218099869e+01 3.7128123983673461e+01 -1499 1 0.0 2.0588353909513003e+01 4.4371625046802947e+01 3.7717247250753687e+01 -1498 2 0.0 2.0491322797522773e+01 4.5034785279888077e+01 3.7032310553609889e+01 -289 2 0.0 1.7858225994748757e+01 4.6489742677434080e+01 3.7457311363615744e+01 -6963 1 0.0 2.1926866358794225e+01 4.4929034245761841e+01 3.5913313639626352e+01 -6883 2 0.0 1.7229736724798002e+01 4.5481677334244168e+01 3.4496666905340930e+01 -6961 2 0.0 2.2395314904549689e+01 4.4779425504329758e+01 3.5042490502549995e+01 -291 1 0.0 1.8298790281894355e+01 4.6994789062358812e+01 3.8154226474545581e+01 -2508 1 0.0 1.9543795005212374e+01 4.3948953000974193e+01 3.3211282271933598e+01 -8096 1 0.0 1.7173542643326950e+01 4.3754229417522026e+01 4.2827620146938273e+01 -8097 1 0.0 1.8412863638894198e+01 4.4340602402091278e+01 4.3647836332775128e+01 -8095 2 0.0 1.8117250912254768e+01 4.3719805047531871e+01 4.2942633606445654e+01 -5744 1 0.0 1.9943208357405265e+01 4.5588978532899183e+01 4.0586027307206777e+01 -5745 1 0.0 1.9349157807345442e+01 4.4491306703529844e+01 4.1567055250576729e+01 -5743 2 0.0 2.0062041698165046e+01 4.4699710409406322e+01 4.0942318528719667e+01 -8496 1 0.0 2.1660078578415828e+01 4.5161912134096234e+01 4.1982243024283548e+01 -4914 1 0.0 2.0881868130509510e+01 4.3144142002245253e+01 3.9677645759022752e+01 -1403 1 0.0 2.3752607313383230e+01 9.0772543046289944e-01 4.2090484803971320e+00 -6346 2 0.0 2.6945291596354796e+01 2.3773174515758564e+00 4.8242219722247421e+00 -144 1 0.0 2.6684600649396618e+01 1.5971624484788383e+00 1.8776620059473341e+00 -1404 1 0.0 2.4639188802562220e+01 1.3423438071837213e+00 2.9473826914575634e+00 -1402 2 0.0 2.4661520342916706e+01 9.4294357949578722e-01 3.8282540725192158e+00 -6348 1 0.0 2.6157298779342263e+01 1.9140096834183526e+00 4.4884025494451159e+00 -4442 1 0.0 2.4368122165834421e+01 9.2128159056654102e-01 2.0582451127020096e-01 -143 1 0.0 2.5685988667601890e+01 2.4941205890138063e+00 1.0827470256452143e+00 -6584 1 0.0 2.2965307154395308e+01 2.3781524449297051e+00 9.2610305984011476e-01 -142 2 0.0 2.5814064737815375e+01 1.5578303301598011e+00 1.4072811008784933e+00 -6583 2 0.0 2.2501660270523072e+01 2.9318945946120927e+00 1.5959795914365518e+00 -4443 1 0.0 2.3068108810060551e+01 7.0575905283241314e-02 1.2932079836102622e-01 -5693 1 0.0 2.2934971743279380e+01 3.3145855778981503e+00 3.3395250934488865e+00 -5692 2 0.0 2.2651197186229641e+01 3.4951734849659748e+00 4.2166252131787409e+00 -4441 2 0.0 2.3440012822734026e+01 9.3130190906117050e-01 -7.1034133667945532e-02 -4434 1 0.0 2.6255417568751671e+01 -2.4160703346475779e-01 3.7418252742227676e+00 -3981 1 0.0 2.6113329927363864e+01 2.5648068498983174e+00 9.7279111607272988e+00 -768 1 0.0 2.5728483958895236e+01 1.2851101213323477e+00 7.3670950496648562e+00 -767 1 0.0 2.7129993895927310e+01 9.9585648194478393e-01 7.7714735437331903e+00 -766 2 0.0 2.6545773620698949e+01 1.7292456587003437e+00 7.6452234247722544e+00 -3979 2 0.0 2.6410790853657129e+01 2.8190442766937358e+00 1.0646148303766608e+01 -92 1 0.0 2.4239903445004668e+01 3.3321327871622035e+00 7.0154928140255670e+00 -5458 2 0.0 2.3926271714656590e+01 1.0101639922000933e+00 7.0442087230699340e+00 -5459 1 0.0 2.3362287579447059e+01 1.0618891499671010e+00 7.8566050371120557e+00 -5460 1 0.0 2.3955114760717972e+01 4.9409950625795118e-02 6.8548374504084872e+00 -6347 1 0.0 2.6797469056802914e+01 2.4585359879796149e+00 5.7977736048918400e+00 -5954 1 0.0 2.7514731369396024e+01 3.3420066441651353e-01 1.2560139785171067e+01 -3234 1 0.0 2.3504734774788897e+01 7.5322252033416781e-01 1.3955836254223975e+01 -3232 2 0.0 2.4301883682683606e+01 1.1262383862327190e+00 1.3528266558470492e+01 -3233 1 0.0 2.4037119548295212e+01 1.4706797117737784e+00 1.2679427098578863e+01 -5953 2 0.0 2.7996831449252831e+01 1.1914904465261884e+00 1.2242701297769502e+01 -5955 1 0.0 2.7333213860756132e+01 1.7186905145457314e+00 1.1745981510146994e+01 -3374 1 0.0 2.4847376108849097e+01 2.5544671217696995e+00 1.4378752031425408e+01 -1765 2 0.0 2.3785030017079041e+01 3.1335108042568209e+00 1.1679209934741017e+01 -3375 1 0.0 2.4654708498871933e+01 3.4444723990245358e+00 1.5571147483942246e+01 -3373 2 0.0 2.4634879108842782e+01 3.5308527936145024e+00 1.4621438358913942e+01 -2274 1 0.0 2.5519618443041566e+01 -3.0352127558486580e-01 1.3194362038238337e+01 -3980 1 0.0 2.5575815853947002e+01 3.1049287333573239e+00 1.1088263374881549e+01 -1767 1 0.0 2.3314847344516920e+01 2.9829174551541131e+00 1.0851451824664425e+01 -3971 1 0.0 2.7184323556189405e+01 2.4119011905252923e+00 1.9970143339913307e+01 -8129 1 0.0 2.7217035345209556e+01 7.6553805212966641e-01 2.1682556290341999e+01 -804 1 0.0 2.3753517741123730e+01 2.7348610502415478e+00 1.7964600994571605e+01 -802 2 0.0 2.4382860451347064e+01 3.2793321186718414e+00 1.7469303550572587e+01 -4920 1 0.0 2.3575102575430666e+01 1.2097781331919875e+00 2.0126677332153459e+01 -8128 2 0.0 2.7968778137871777e+01 1.3708004542850345e+00 2.1528150682592926e+01 -3972 1 0.0 2.6249132302516028e+01 2.9182267661439232e+00 1.8735719419257229e+01 -6971 1 0.0 2.7769627580066661e+01 7.0326164196532193e-01 1.8876136004476518e+01 -3970 2 0.0 2.7202519418983442e+01 2.9396755012569362e+00 1.9132340997084707e+01 -6629 1 0.0 2.2793765314323437e+01 4.7341794771432344e-01 1.6539665937684369e+01 -4918 2 0.0 2.2833748377193221e+01 1.6347241025456409e+00 1.9637313205360631e+01 -5467 2 0.0 2.5189560409802009e+01 5.7257039721330394e-01 2.1666591966694401e+01 -4919 1 0.0 2.2569586227683530e+01 2.3779917091394704e+00 2.0182414540927333e+01 -6970 2 0.0 2.8014246574134770e+01 -2.3975756950960492e-01 1.8830289289725940e+01 -5468 1 0.0 2.4581860105666010e+01 -1.0911528196223430e-01 2.1273749072496905e+01 -4862 1 0.0 2.8068972834638146e+01 3.5304035143348469e+00 1.7163123153626263e+01 -7209 1 0.0 2.7592861086930096e+01 3.1688382502527821e+00 2.6680530037172804e+01 -6804 1 0.0 2.6464525309320173e+01 1.2639342314497635e+00 2.6393403981141219e+01 -3718 2 0.0 2.3897801704839129e+01 1.1431654123094226e+00 2.4210567646064185e+01 -3720 1 0.0 2.4257090096681246e+01 6.1386610441716294e-01 2.4963530237137395e+01 -3719 1 0.0 2.3105856841124304e+01 7.8640663733729799e-01 2.3833550328466959e+01 -1361 1 0.0 2.4798148771157837e+01 2.4270999311510653e+00 2.6584279150866482e+01 -1808 1 0.0 2.5432370154895448e+01 2.4788606164297753e+00 2.4056409548466338e+01 -6803 1 0.0 2.5860049015758790e+01 -8.0854357884168171e-02 2.6964004434727769e+01 -5469 1 0.0 2.4777933131584263e+01 7.4672363660666297e-01 2.2503794785045578e+01 -7207 2 0.0 2.7862869469874646e+01 2.2287953442671635e+00 2.6507726599784736e+01 -1360 2 0.0 2.4365508485052612e+01 3.2366330701310964e+00 2.6940849597723354e+01 -6802 2 0.0 2.5665026757965212e+01 7.5298158913810576e-01 2.6562744648473657e+01 -1807 2 0.0 2.5918434779253332e+01 3.2963806386320318e+00 2.3746588569400917e+01 -1809 1 0.0 2.6850353908489812e+01 3.0595026933784251e+00 2.3729723067789404e+01 -3194 1 0.0 2.2619309437403750e+01 2.3565961245661229e+00 2.6460430120012688e+01 -8130 1 0.0 2.7901839722962951e+01 2.0729374698814915e+00 2.2153617352421751e+01 -1323 1 0.0 2.4485582821900579e+01 6.4776318903562857e-01 2.9172825176629861e+01 -1945 2 0.0 2.6013286277710353e+01 1.2664762627959862e+00 3.1273572000124748e+01 -2162 1 0.0 2.7834378993627780e+01 1.4556062765004520e+00 2.9598386977870817e+01 -2917 2 0.0 2.5014163210576239e+01 3.4700501316217771e+00 2.9469534155844105e+01 -1947 1 0.0 2.6294104965801342e+01 1.4672373632268350e+00 3.2187564425823780e+01 -1946 1 0.0 2.5393035144219603e+01 1.9186607640656792e+00 3.1013723619484864e+01 -1321 2 0.0 2.3825885876039294e+01 -3.7127341140274550e-02 2.8934975542876213e+01 -8485 2 0.0 2.4130359703731177e+01 1.7565248928461390e+00 3.5066114969473915e+01 -3968 1 0.0 2.7765438348637446e+01 2.4394842344879799e+00 3.7534684570868706e+01 -3969 1 0.0 2.7442675526618324e+01 3.2885913196805370e+00 3.6341704819986418e+01 -8188 2 0.0 2.6609396954720737e+01 2.7921573899998315e+00 3.3933197667210351e+01 -3864 1 0.0 2.4045311692150786e+01 1.7184571606163774e+00 3.7972253579925450e+01 -3862 2 0.0 2.4784826113861858e+01 2.1306803048697489e+00 3.7536994315023506e+01 -8486 1 0.0 2.3168557940456495e+01 1.9380636161922165e+00 3.5064122316854977e+01 -3863 1 0.0 2.4641506015429407e+01 2.0421779642006972e+00 3.6568255587518735e+01 -8487 1 0.0 2.4618804086359162e+01 2.3042481272031741e+00 3.4434205242417931e+01 -8189 1 0.0 2.7207055437271872e+01 2.2459488087868307e+00 3.4436967671618859e+01 -6438 1 0.0 2.4703386958534509e+01 -6.6180392461619719e-02 3.5008790783322041e+01 -3967 2 0.0 2.8078674649947111e+01 2.5897557981166641e+00 3.6618474172952233e+01 -8386 2 0.0 2.3548264327411800e+01 1.0652360786191548e+00 4.1599556840389170e+01 -6325 2 0.0 2.5910694011038565e+01 -5.4923383296243966e-02 4.0402955674070071e+01 -8387 1 0.0 2.3610857254225497e+01 1.3948152183993625e+00 4.2497375364969102e+01 -8388 1 0.0 2.3108659407218632e+01 2.5871011410475420e-01 4.1735875667150196e+01 -6326 1 0.0 2.5129825345220926e+01 4.2047450728667135e-01 4.0734240805241342e+01 -6076 2 0.0 2.8059981911473521e+01 1.6154388004586278e+00 3.9761898703039009e+01 -7884 1 0.0 2.5440063856228008e+01 3.3130645433967176e+00 4.0637902787097104e+01 -6078 1 0.0 2.7501178875962310e+01 1.1428303039257064e+00 4.0346769821549898e+01 -7832 1 0.0 2.8108456376777820e+01 1.1682232820261101e-01 4.3077453684069582e+01 -6327 1 0.0 2.5744362225141245e+01 -2.6819706276495470e-01 3.9514241176444841e+01 -6480 1 0.0 2.5358665547445455e+01 4.5782098567934861e+00 1.8559702903607986e+00 -7569 1 0.0 2.2695642870776698e+01 5.9876571827779470e+00 3.8511992247703262e+00 -6479 1 0.0 2.6430408694677482e+01 4.5698921344922709e+00 7.5991122799466804e-01 -7568 1 0.0 2.4036213901920942e+01 6.4330408714793572e+00 4.5256785335254017e+00 -3005 1 0.0 2.6147795474060327e+01 4.3806175570948502e+00 4.0537320756355539e+00 -5694 1 0.0 2.3403386311891644e+01 3.8866996996858951e+00 4.7610785722953270e+00 -3004 2 0.0 2.5820077961119726e+01 5.3057687520149157e+00 3.8425379857299182e+00 -7567 2 0.0 2.3247730645275404e+01 6.7635530128153354e+00 4.0929841780206102e+00 -3006 1 0.0 2.6386552540480441e+01 5.8527648917203692e+00 4.4268229787216207e+00 -6478 2 0.0 2.5463191373893377e+01 4.4168306382265250e+00 9.0095476045109835e-01 -93 1 0.0 2.3662931309566243e+01 4.5072091841194144e+00 7.8866728819707070e+00 -736 2 0.0 2.6639952067912709e+01 6.3645428662981605e+00 6.6152602240924043e+00 -737 1 0.0 2.7182959727480775e+01 5.6964143794357494e+00 7.1138268695062781e+00 -91 2 0.0 2.4177487597569709e+01 4.2882153870361277e+00 7.0702356238841420e+00 -738 1 0.0 2.5745623772849157e+01 6.1118672844657675e+00 6.8511485129976988e+00 -2050 2 0.0 2.3288647594664027e+01 6.8046352811869015e+00 8.6069073501384725e+00 -5090 1 0.0 2.7541908436135639e+01 5.0725453531219156e+00 9.4389225246479143e+00 -1970 1 0.0 2.2523833018237422e+01 5.5714761834053510e+00 9.1584084736363334e+00 -5089 2 0.0 2.7837600581424542e+01 4.7481358374129305e+00 8.6063107105200132e+00 -5626 2 0.0 2.7388560689310435e+01 6.8913794866741327e+00 1.0430420925665267e+01 -5091 1 0.0 2.7469996037994239e+01 3.8690633424180563e+00 8.4591918945431885e+00 -2052 1 0.0 2.3928292612959766e+01 7.4479192839306743e+00 8.9940312879745736e+00 -2051 1 0.0 2.2595461418682220e+01 7.2708284796105884e+00 8.0982447153609751e+00 -6562 2 0.0 2.5928383547186993e+01 6.0191810875998444e+00 1.4679951616953813e+01 -425 1 0.0 2.2523332711759249e+01 6.4288898357714341e+00 1.4398548217527592e+01 -6563 1 0.0 2.5367364027109584e+01 6.5166099447039363e+00 1.4040234193249878e+01 -4532 1 0.0 2.7796464217897256e+01 5.8064223828426504e+00 1.3733893983124528e+01 -6564 1 0.0 2.5686321447112498e+01 5.0585617109645664e+00 1.4528566529887700e+01 -3351 1 0.0 2.3121547643567492e+01 3.9650832540966441e+00 1.4289293285649030e+01 -5627 1 0.0 2.7238787215849072e+01 6.5315091823464906e+00 1.1295920994053210e+01 -424 2 0.0 2.2712448597737747e+01 7.3619459060807069e+00 1.4513637402635606e+01 -1766 1 0.0 2.3422032951695009e+01 3.9432188895097653e+00 1.1933867450663332e+01 -426 1 0.0 2.3497570742440963e+01 7.5456760794696232e+00 1.3987791276551901e+01 -1371 1 0.0 2.7291086654166651e+01 5.8972695770561012e+00 1.7044042783508338e+01 -3687 1 0.0 2.5446300279473231e+01 7.2083775860931842e+00 1.6779401450656323e+01 -6340 2 0.0 2.5020407173204116e+01 4.4476572223487549e+00 2.1010234035983892e+01 -6342 1 0.0 2.5483748875630138e+01 3.7475562764998260e+00 2.0495018078493878e+01 -4041 1 0.0 2.4168748867885217e+01 5.4005514768715708e+00 1.9465214564254715e+01 -1369 2 0.0 2.7548968681421659e+01 6.6593426600152954e+00 1.7564007529303527e+01 -4039 2 0.0 2.3500952467473819e+01 5.5373721324116332e+00 1.8775317041920740e+01 -803 1 0.0 2.4120175619896585e+01 4.1398516530796190e+00 1.7914092166854005e+01 -1370 1 0.0 2.7909449190685493e+01 6.3296079939229246e+00 1.8423025506425788e+01 -4040 1 0.0 2.3865167611836682e+01 6.3391808622445209e+00 1.8297557409821472e+01 -6341 1 0.0 2.5265045270259218e+01 4.0707060052316164e+00 2.1884829342936719e+01 -5916 1 0.0 2.5904150263593358e+01 7.5480819083826285e+00 2.1952616038690273e+01 -21 1 0.0 2.4788853077266687e+01 6.2620987391843297e+00 2.5293748227963444e+01 -19 2 0.0 2.4557650198575423e+01 5.3588662745617217e+00 2.4984480397906772e+01 -1362 1 0.0 2.4542908344384404e+01 4.0127799809328346e+00 2.6288296651358777e+01 -5505 1 0.0 2.6861110449057023e+01 5.3987572101326506e+00 2.6638790846331851e+01 -5503 2 0.0 2.7321847976829805e+01 4.9295912485517839e+00 2.7329167671707108e+01 -20 1 0.0 2.5212061914090690e+01 5.1710548399885337e+00 2.4296674276869691e+01 -6780 1 0.0 2.7737824633148641e+01 5.2316896983455745e+00 2.2535078143915854e+01 -6778 2 0.0 2.7835019465286948e+01 6.1143593001533922e+00 2.2074640746341743e+01 -6929 1 0.0 2.2631923543429288e+01 5.4501425225680844e+00 2.4346593913435989e+01 -5638 2 0.0 2.7370211086739960e+01 7.1245869900050947e+00 3.1810348065335244e+01 -1848 1 0.0 2.6753385100755647e+01 6.2691409934083335e+00 3.0388527740059537e+01 -5639 1 0.0 2.7447545999699724e+01 6.5742802048617586e+00 3.2601042719605516e+01 -4910 1 0.0 2.3075912974113223e+01 6.8812423310030617e+00 2.8999094359085909e+01 -1847 1 0.0 2.5816516702965650e+01 5.1052125754197348e+00 2.9956845921284454e+01 -1846 2 0.0 2.6241737090787723e+01 5.9338978734154137e+00 2.9602900157600509e+01 -5504 1 0.0 2.6922388843190568e+01 5.2361349732518070e+00 2.8145000942451006e+01 -4909 2 0.0 2.2503794679315494e+01 6.0790560546442913e+00 2.9089781614605712e+01 -2919 1 0.0 2.4111665637311372e+01 3.6895482141000731e+00 2.9785939720460160e+01 -4634 1 0.0 2.5150215281027879e+01 7.5364829866928833e+00 2.9058132486602091e+01 -2918 1 0.0 2.4858316829000081e+01 3.6125071983319130e+00 2.8447301024493346e+01 -6874 2 0.0 2.5100947977321507e+01 4.8488736418867520e+00 3.7284422910525109e+01 -6875 1 0.0 2.5406658451414369e+01 5.3031505040801816e+00 3.8078017267240085e+01 -8110 2 0.0 2.7261495961233738e+01 5.5111597604467093e+00 3.4419435646901093e+01 -8112 1 0.0 2.6428891726130310e+01 5.8130835521689450e+00 3.4810665243982740e+01 -8190 1 0.0 2.6933042228964421e+01 3.7282386648465380e+00 3.3964800462479246e+01 -3010 2 0.0 2.4371626900679271e+01 6.4457982243287146e+00 3.5091373249378108e+01 -3011 1 0.0 2.4469398704142755e+01 5.8116739031396190e+00 3.5780365853651347e+01 -6876 1 0.0 2.4863623993686250e+01 3.9182748130829852e+00 3.7652086653039703e+01 -3012 1 0.0 2.4867355457728571e+01 7.1791958301114640e+00 3.5567772284583413e+01 -8111 1 0.0 2.7991058571087990e+01 6.1183510460488542e+00 3.4736804149282818e+01 -6248 1 0.0 2.2792807016425311e+01 5.1523842146399561e+00 3.4280492533686470e+01 -5963 1 0.0 2.6635599747861320e+01 7.3200166410160081e+00 3.7093146143353891e+01 -6688 2 0.0 2.6942470383869754e+01 6.3364618028039281e+00 3.9052736808613062e+01 -34 2 0.0 2.4296466091001875e+01 6.0664465776671248e+00 4.2855076588347742e+01 -36 1 0.0 2.4326428068298217e+01 5.7553041785677834e+00 4.3762665435465351e+01 -6285 1 0.0 2.2936517061396827e+01 4.7751037404342300e+00 4.0499635166788806e+01 -6689 1 0.0 2.6762064710711716e+01 6.8656232717434378e+00 3.9825049853919637e+01 -35 1 0.0 2.4836028966986959e+01 5.4068719248178265e+00 4.2302931536153878e+01 -7882 2 0.0 2.5548905408513690e+01 4.2686568329700147e+00 4.0622137374582039e+01 -5537 1 0.0 2.3280003623478802e+01 7.5419453834765786e+00 3.9085548221267842e+01 -3920 1 0.0 2.7537662695681099e+01 7.2422615161136159e+00 4.1808168342774877e+01 -7883 1 0.0 2.6311792302231982e+01 4.4633247176718456e+00 4.0117664434819943e+01 -6690 1 0.0 2.7923586337100470e+01 6.2863707965052331e+00 3.9033201060363879e+01 -2930 1 0.0 2.2655106065441348e+01 7.0143270780289253e+00 4.2403205126620804e+01 -7190 1 0.0 2.6787522356397208e+01 8.3988025543429021e+00 3.0382735658615685e+00 -7189 2 0.0 2.6526605486100472e+01 8.2443975141996741e+00 2.1640368705613979e+00 -6243 1 0.0 2.3856475349824262e+01 1.0706482134883466e+01 4.3154131056134357e+00 -8228 1 0.0 2.6268481421674512e+01 1.0500222685057706e+01 1.2123466188516898e+00 -8186 1 0.0 2.3162715431241299e+01 1.0306838628783922e+01 2.4070057555682838e+00 -6242 1 0.0 2.3143929776693021e+01 9.4320952465956616e+00 4.8248759369542897e+00 -3445 2 0.0 2.3683990875591284e+01 8.3887183906029303e+00 1.6550551357065526e+00 -6241 2 0.0 2.3877071828177545e+01 1.0025951460957339e+01 5.0239878570787235e+00 -3447 1 0.0 2.3728185619163614e+01 7.8159820396514270e+00 2.4310082216965117e+00 -7191 1 0.0 2.7395316369108809e+01 8.2882823994402841e+00 1.6495750925744777e+00 -8227 2 0.0 2.5575664037715445e+01 1.1115267674051802e+01 8.8038413196609389e-01 -3446 1 0.0 2.4575334608094522e+01 8.3712613403399398e+00 1.3015055111643408e+00 -8229 1 0.0 2.5466301372497725e+01 1.0828679117012179e+01 -5.5719151063000572e-02 -8185 2 0.0 2.3256103183309367e+01 1.1284206633023789e+01 2.5273467959751015e+00 -8187 1 0.0 2.3970616389938211e+01 1.1409045557299043e+01 1.8495221515620579e+00 -60 1 0.0 2.3687836037053138e+01 1.0825452717763920e+01 6.6254238990724623e+00 -2804 1 0.0 2.5108266352898074e+01 9.2174719843780224e+00 1.0112668603485799e+01 -5101 2 0.0 2.6897495536584302e+01 1.1322511486776195e+01 7.8336314964860758e+00 -2805 1 0.0 2.5939968971067998e+01 7.7683850724599957e+00 1.0256180228737190e+01 -4835 1 0.0 2.6438475857942407e+01 8.2157867171375845e+00 6.3203814979771025e+00 -4834 2 0.0 2.6317528085505099e+01 9.1395773779408636e+00 6.0237043107917083e+00 -5102 1 0.0 2.6919621966906199e+01 1.0473868953576785e+01 7.3125986814968256e+00 -5103 1 0.0 2.7565169060351334e+01 1.1161975916507430e+01 8.5398629527798953e+00 -59 1 0.0 2.3509306014631498e+01 1.1062423810139761e+01 8.3112629697179425e+00 -4836 1 0.0 2.5421694117707698e+01 9.2831904962354255e+00 5.6777555861726015e+00 -58 2 0.0 2.3260603122303674e+01 1.1319008388060551e+01 7.3957778012873838e+00 -2803 2 0.0 2.4984545630130675e+01 8.2583771266609904e+00 1.0263743711036710e+01 -8162 1 0.0 2.5603426557524433e+01 1.1330383259769606e+01 9.1432359214903247e+00 -8161 2 0.0 2.4775219416640354e+01 1.1072126224646645e+01 9.6423135501743804e+00 -5628 1 0.0 2.8036623876623022e+01 7.6583585402966072e+00 1.0452347514367656e+01 -4349 1 0.0 2.7623641713851324e+01 8.4332619354289484e+00 1.5380752730496660e+01 -7921 2 0.0 2.4856040840593980e+01 8.3765374260662426e+00 1.3092265203509484e+01 -7922 1 0.0 2.4904021730660475e+01 8.4733598497727858e+00 1.2104019005275109e+01 -7923 1 0.0 2.4914168758063418e+01 9.2605434645378448e+00 1.3413050181400664e+01 -1579 2 0.0 2.7706224286072196e+01 1.1203260336484222e+01 1.1928773745195668e+01 -1581 1 0.0 2.7093145668183158e+01 1.1160345190255137e+01 1.2683867794387595e+01 -4372 2 0.0 2.5190731860108706e+01 1.1325235528379389e+01 1.3953017764966503e+01 -3686 1 0.0 2.4052782305128826e+01 7.6025184905236909e+00 1.6392095077667157e+01 -4373 1 0.0 2.5484063055979348e+01 1.1224510651835685e+01 1.4897257797645034e+01 -2031 1 0.0 2.6427825432972035e+01 1.0740872786078652e+01 1.7420947065480057e+01 -5209 2 0.0 2.5934525886116177e+01 9.5826959149425512e+00 1.8734099648948487e+01 -7014 1 0.0 2.7841940716362910e+01 8.9393962303625880e+00 2.0420412490503171e+01 -2736 1 0.0 2.2751540524552311e+01 1.1003994224739763e+01 1.8907671715772064e+01 -5210 1 0.0 2.5295293116797147e+01 8.8754581139619440e+00 1.8494799572434637e+01 -5211 1 0.0 2.5665335162777641e+01 9.9765915394309221e+00 1.9606693686548638e+01 -7120 2 0.0 2.2944698314564274e+01 9.9170703827634785e+00 1.7375380416906747e+01 -6580 2 0.0 2.4971033168011186e+01 1.0909061244779611e+01 2.1179952137496493e+01 -6581 1 0.0 2.4908962471828431e+01 9.9692572129331793e+00 2.1580107973288726e+01 -6582 1 0.0 2.4132927210423141e+01 1.1054434522441825e+01 2.0709089914819263e+01 -7122 1 0.0 2.3847620535851295e+01 9.7153175918294927e+00 1.7111275892320801e+01 -3685 2 0.0 2.4723579699157249e+01 7.7488224248111628e+00 1.7112437601814253e+01 -2029 2 0.0 2.6469054713082198e+01 1.1463829727185480e+01 1.6720693091690862e+01 -7121 1 0.0 2.2554767483585099e+01 1.0544824390195460e+01 1.6704139694853794e+01 -5915 1 0.0 2.4363044520697056e+01 7.7745309952104265e+00 2.2061823723568558e+01 -2003 1 0.0 2.5669988631738875e+01 9.7338984409724372e+00 2.7066651354231709e+01 -3021 1 0.0 2.5044215189355693e+01 8.4434154351186610e+00 2.4852928714245021e+01 -3019 2 0.0 2.5401592021847396e+01 7.8960019547956168e+00 2.5593758549896371e+01 -7011 1 0.0 2.3353150845861347e+01 8.3856399039134271e+00 2.7242174596403828e+01 -7009 2 0.0 2.2500547729257082e+01 8.5139419519558786e+00 2.6794568441661518e+01 -5914 2 0.0 2.5252943326086200e+01 8.2041634697071846e+00 2.2307377946234869e+01 -3091 2 0.0 2.7524787072114044e+01 1.0289895483767101e+01 2.3784706276046411e+01 -3020 1 0.0 2.6360495766124838e+01 7.9197454729310106e+00 2.5440801080186304e+01 -3093 1 0.0 2.7759723098745521e+01 9.4254720517686685e+00 2.4098191563423626e+01 -3092 1 0.0 2.6914817850709820e+01 1.0193898129211258e+01 2.3024738633544789e+01 -2002 2 0.0 2.6064979213942877e+01 1.0668165248023268e+01 2.7175742125942879e+01 -5950 2 0.0 2.8032088867762152e+01 7.5558155656816446e+00 2.4499665215398920e+01 -2004 1 0.0 2.6797181843407671e+01 1.0515848009379637e+01 2.7847633063554166e+01 -5184 1 0.0 2.3119652199168346e+01 1.0208100822847722e+01 3.1169172160746818e+01 -7224 1 0.0 2.6461265954941695e+01 1.0861013048558879e+01 3.0574405930825481e+01 -4635 1 0.0 2.4276855295821509e+01 8.6899110612577033e+00 2.9620289790420181e+01 -2777 1 0.0 2.6295401567347113e+01 8.7961197862252138e+00 3.2868234042767497e+01 -4633 2 0.0 2.4602422076446754e+01 8.3440648886434676e+00 2.8767080282857631e+01 -5182 2 0.0 2.2915304710857100e+01 9.4029379250527860e+00 3.0609066683286837e+01 -2776 2 0.0 2.5858861983059601e+01 9.6690240376157615e+00 3.3060669836191806e+01 -6084 1 0.0 2.6379704715407328e+01 1.0731223057441550e+01 3.6558641715542151e+01 -5964 1 0.0 2.5832003416072446e+01 8.7722275761737123e+00 3.7304460538902845e+01 -5962 2 0.0 2.5959748212400463e+01 7.9848357352809991e+00 3.6706676831599069e+01 -6082 2 0.0 2.7222287503115307e+01 1.1126308542027061e+01 3.6720298804864498e+01 -6083 1 0.0 2.7444050620866356e+01 1.0782681272768786e+01 3.7653909177960216e+01 -5030 1 0.0 2.4170443603939177e+01 1.0242575604822568e+01 3.8686361932581633e+01 -2778 1 0.0 2.5543712940642017e+01 9.5226448735626139e+00 3.3967928727048161e+01 -6818 1 0.0 2.3543163576146629e+01 1.1376466384806434e+01 3.3570850424136893e+01 -7024 2 0.0 2.4524514135920082e+01 1.0776883214635392e+01 3.5371674331688709e+01 -5029 2 0.0 2.4842206641226191e+01 9.5669052696792001e+00 3.8614326078786490e+01 -7026 1 0.0 2.3856541745854166e+01 1.0872976194521319e+01 3.6097786025117628e+01 -2250 1 0.0 2.2690697091572073e+01 7.5558263997661763e+00 3.5041608097677880e+01 -4148 1 0.0 2.4313175207564459e+01 1.0843096033176097e+01 4.2641036889126923e+01 -5031 1 0.0 2.4878525273899374e+01 9.1772514603277777e+00 3.9499687038095146e+01 -6193 2 0.0 2.5498304845401346e+01 8.2221783715074768e+00 4.1005215520612097e+01 -6194 1 0.0 2.5511984623638803e+01 8.9765925780784368e+00 4.1512933242525719e+01 -4149 1 0.0 2.3841998073534217e+01 9.5015624343532181e+00 4.3396231707718144e+01 -4505 1 0.0 2.7825203417012037e+01 8.8156845434034192e+00 3.8834115488190847e+01 -6858 1 0.0 2.6820969225125015e+01 1.1046670255182516e+01 4.0620009514094718e+01 -4147 2 0.0 2.4592928470743352e+01 1.0137770608333883e+01 4.3237340366847860e+01 -6195 1 0.0 2.4808326592395449e+01 7.6739807755247682e+00 4.1375261786267700e+01 -4504 2 0.0 2.7999416427027327e+01 9.7390190451217507e+00 3.9035429930718465e+01 -6856 2 0.0 2.6410583005290352e+01 1.1406318549852235e+01 4.1376607372174917e+01 -4999 2 0.0 2.7501991438420266e+01 1.2509150350980558e+01 5.1211021462214426e+00 -2019 1 0.0 2.6208707752904409e+01 1.5252542342092442e+01 1.1814232815918337e+00 -5156 1 0.0 2.2740501746496491e+01 1.4077489247153846e+01 6.7366982034737177e-02 -288 1 0.0 2.5522984627623114e+01 1.5114682285865234e+01 3.4366165589845012e+00 -7730 1 0.0 2.7467309702836410e+01 1.3563455849932732e+01 -1.4006375994727768e-01 -286 2 0.0 2.5298767329476810e+01 1.4559850645423689e+01 4.2151717500671122e+00 -7731 1 0.0 2.6178477751774984e+01 1.3018223862142152e+01 5.0695348833650045e-01 -287 1 0.0 2.6020218436549932e+01 1.3925498173544289e+01 4.2354358301551374e+00 -7729 2 0.0 2.6530678629682541e+01 1.3803178937468354e+01 7.8322760962560967e-02 -6741 1 0.0 2.6578589692881312e+01 1.4129170096008044e+01 1.0174576955408742e+01 -6739 2 0.0 2.7150970538994375e+01 1.3443733436120516e+01 9.7999475651951649e+00 -6740 1 0.0 2.7639555303799632e+01 1.2994972795155251e+01 1.0571027290959186e+01 -4841 1 0.0 2.4646498644444378e+01 1.5246208565309111e+01 5.7108000736679694e+00 -7771 2 0.0 2.2462967138815543e+01 1.4561086084943097e+01 9.8831507968679215e+00 -5001 1 0.0 2.7244836175142176e+01 1.1656498874027921e+01 5.5093815911511488e+00 -6435 1 0.0 2.2789337990534854e+01 1.4392902060792863e+01 6.9807848850621204e+00 -1289 1 0.0 2.4478437523380762e+01 1.4869717488876178e+01 1.0329361944814231e+01 -8163 1 0.0 2.4854141821394947e+01 1.1620662594532325e+01 1.0429959603001027e+01 -7254 1 0.0 2.4088989783177585e+01 1.3947842664912720e+01 1.2536764895838138e+01 -5770 2 0.0 2.3566894307341201e+01 1.4594853633960645e+01 1.6161631936757921e+01 -7253 1 0.0 2.2679078134808087e+01 1.3408846040766559e+01 1.2736226836564560e+01 -5772 1 0.0 2.3947099031273481e+01 1.4290342152075475e+01 1.5342995774652135e+01 -7252 2 0.0 2.3483160531832926e+01 1.3654944605703148e+01 1.3247435626663208e+01 -1288 2 0.0 2.5226089181476297e+01 1.5035192982217236e+01 1.0994614376214694e+01 -4374 1 0.0 2.4552307213114524e+01 1.2033001924504672e+01 1.3979146229285263e+01 -2734 2 0.0 2.2808014024677750e+01 1.1573637129609972e+01 1.9664364872059110e+01 -1372 2 0.0 2.6315099595550205e+01 1.5282958791791041e+01 1.9352006362121571e+01 -772 2 0.0 2.4627058931479223e+01 1.3300924908189435e+01 1.8234510290674681e+01 -5771 1 0.0 2.3940191710494421e+01 1.4073882621740527e+01 1.6905064704291821e+01 -773 1 0.0 2.3839228292241380e+01 1.3238021769801900e+01 1.8803713203712590e+01 -2030 1 0.0 2.5869832662331557e+01 1.2069404162192358e+01 1.7182219143640136e+01 -774 1 0.0 2.5221224516222662e+01 1.4096020930375660e+01 1.8530732492909440e+01 -1374 1 0.0 2.6642579759989182e+01 1.4864990665223207e+01 2.0184300550049254e+01 -6089 1 0.0 2.4062241697327508e+01 1.3543069466684576e+01 2.3452816648161498e+01 -776 1 0.0 2.4172353372073164e+01 1.3343529806238346e+01 2.5691115143237166e+01 -775 2 0.0 2.4411892542772808e+01 1.3890128583188451e+01 2.4904197759652774e+01 -1309 2 0.0 2.7762933443476857e+01 1.3477372135966672e+01 2.3878569063807888e+01 -2684 1 0.0 2.4703178869647267e+01 1.1693313669623040e+01 2.7317184380293735e+01 -6088 2 0.0 2.3818719095787245e+01 1.3397151157730381e+01 2.2454007358799434e+01 -777 1 0.0 2.4132239303508555e+01 1.4820050809621156e+01 2.5158938832544742e+01 -1311 1 0.0 2.6891914730938474e+01 1.3234602944519860e+01 2.4145162870599641e+01 -2683 2 0.0 2.4168382254764410e+01 1.2549197957391076e+01 2.7286296164601534e+01 -6090 1 0.0 2.4453767020619907e+01 1.2706397770835215e+01 2.2206044882860191e+01 -8448 1 0.0 2.3232788903524629e+01 1.5251940395153685e+01 2.2029395985493124e+01 -2685 1 0.0 2.4818931473325893e+01 1.3083882292876506e+01 2.7825485553431417e+01 -491 1 0.0 2.6988041348260271e+01 1.4087292788442461e+01 2.8910119861392502e+01 -490 2 0.0 2.6073969681579143e+01 1.3894513083503409e+01 2.9144967345607604e+01 -492 1 0.0 2.6105923409635160e+01 1.3126323778482289e+01 2.9784671947633637e+01 -2853 1 0.0 2.6131104796570042e+01 1.5242861961144529e+01 3.2095042043127478e+01 -6817 2 0.0 2.3235302542118919e+01 1.1781370786625805e+01 3.2708597862168034e+01 -7222 2 0.0 2.5871124632954640e+01 1.1659245024741063e+01 3.0694886317510139e+01 -2417 1 0.0 2.3879097431635490e+01 1.3589855197990579e+01 3.2648461395759611e+01 -2416 2 0.0 2.4224435199279892e+01 1.4461198088452548e+01 3.2628713301076488e+01 -5700 1 0.0 2.2712453953394540e+01 1.1694733202443834e+01 2.8052863389061827e+01 -7530 1 0.0 2.4630872098836527e+01 1.4889805811530396e+01 2.9229077617305368e+01 -7223 1 0.0 2.5549386932611082e+01 1.1556860203859706e+01 3.1590764843447939e+01 -7529 1 0.0 2.3842266676311393e+01 1.5354134857119989e+01 3.0346629967771950e+01 -4479 1 0.0 2.3033390664841750e+01 1.2508875548908385e+01 3.7819437748029998e+01 -4800 1 0.0 2.3394745020458700e+01 1.4757948001340067e+01 3.6438937380669529e+01 -4798 2 0.0 2.3533180152215806e+01 1.4442271465827739e+01 3.7372842858521324e+01 -908 1 0.0 2.6819508483140805e+01 1.4093936150777365e+01 3.4816714481366446e+01 -907 2 0.0 2.6333226705329782e+01 1.3258814400201604e+01 3.4586586469995538e+01 -4799 1 0.0 2.4365015080643360e+01 1.4911315346096970e+01 3.7679938120891563e+01 -316 2 0.0 2.6196587801799140e+01 1.5152613112051801e+01 3.8014038115116833e+01 -909 1 0.0 2.5919227784013490e+01 1.3637696139709391e+01 3.3790384652397890e+01 -7025 1 0.0 2.5007130837992932e+01 1.1598955391501148e+01 3.5178585185955313e+01 -318 1 0.0 2.6747102133118535e+01 1.5054892942064026e+01 3.7202255746245456e+01 -4477 2 0.0 2.2765569283127409e+01 1.1564691756350232e+01 3.7696794507709512e+01 -4121 1 0.0 2.7883768434642409e+01 1.2568755588155755e+01 3.3463979660620254e+01 -8123 1 0.0 2.8065684030962395e+01 1.2889669157452898e+01 3.6700454948994192e+01 -317 1 0.0 2.6161905442547550e+01 1.4273668318274179e+01 3.8407167553004115e+01 -2418 1 0.0 2.3985098104262718e+01 1.4853778514562437e+01 3.3458897436488414e+01 -8271 1 0.0 2.5027176494139912e+01 1.4568283394344647e+01 4.0439009765023300e+01 -6857 1 0.0 2.7178522606592310e+01 1.1747076471793431e+01 4.1881433046952594e+01 -5157 1 0.0 2.3144746073164367e+01 1.3358639502659488e+01 4.3391107823283392e+01 -8270 1 0.0 2.5598367848770923e+01 1.3244408118126652e+01 4.0730617441895291e+01 -8269 2 0.0 2.5125271369946951e+01 1.3705226131877371e+01 4.0028846458540684e+01 -7862 1 0.0 2.3087731094428253e+01 1.2349893048963514e+01 4.1121975889154527e+01 -5155 2 0.0 2.3396615707938505e+01 1.4065358853492731e+01 4.3943033006281127e+01 -7861 2 0.0 2.2770281892388034e+01 1.2156643803939490e+01 4.2068224923330732e+01 -5187 1 0.0 2.2567174143468520e+01 1.5262151676562134e+01 4.2983198496066137e+01 -6266 1 0.0 2.3642851139271137e+01 1.8975374491280188e+01 2.9872189279241312e-01 -2017 2 0.0 2.6287846783596851e+01 1.5926785790078316e+01 1.9483287729522645e+00 -6015 1 0.0 2.6404013536154437e+01 1.7888750782650749e+01 1.3312631139616111e+00 -2342 1 0.0 2.7770931921416860e+01 1.9215830272433482e+01 6.8202230854129686e-03 -1416 1 0.0 2.7693375845150669e+01 1.8770365380771498e+01 3.1568779789274957e+00 -3196 2 0.0 2.2783205456351617e+01 1.8988017504672083e+01 2.1919537541549947e+00 -6013 2 0.0 2.6802702947012722e+01 1.8788318405718673e+01 1.3131963913634950e+00 -2018 1 0.0 2.7205545097484777e+01 1.5801863959792023e+01 2.2153173856927055e+00 -1414 2 0.0 2.8129891598759844e+01 1.9024063588483489e+01 3.9920313942129040e+00 -3385 2 0.0 2.5911206688040014e+01 1.7625934244729862e+01 7.7095208988599975e+00 -5575 2 0.0 2.5798212657425559e+01 1.7839507184774462e+01 1.0801069719568991e+01 -947 1 0.0 2.3257207058481292e+01 1.7019457502180469e+01 6.0858082832986797e+00 -3387 1 0.0 2.5796720886400021e+01 1.7547322401926223e+01 8.6973009412944542e+00 -4842 1 0.0 2.4951788881901038e+01 1.5929924307710561e+01 7.1077124336427016e+00 -5262 1 0.0 2.6460042645204606e+01 1.9351719771554343e+01 6.6251685674266954e+00 -3386 1 0.0 2.6848199180119632e+01 1.7380152110347623e+01 7.5253800431637110e+00 -4840 2 0.0 2.4223749963833491e+01 1.5619098901113139e+01 6.6039747452074709e+00 -946 2 0.0 2.2466982698347284e+01 1.7566359083836563e+01 5.8315410155949712e+00 -1290 1 0.0 2.5540474179098965e+01 1.5968661717490122e+01 1.0813896798343883e+01 -3455 1 0.0 2.6083242663690189e+01 1.6884375011573532e+01 1.4209478721309891e+01 -3454 2 0.0 2.6210771495902328e+01 1.6256590601150048e+01 1.3495278833242409e+01 -4435 2 0.0 2.6087588387421537e+01 1.7858775524050536e+01 1.5884885468881624e+01 -2643 1 0.0 2.7661815389495199e+01 1.5958486493708438e+01 1.2734587566841729e+01 -4436 1 0.0 2.5097259418635645e+01 1.7762436212536318e+01 1.6081196480186108e+01 -3456 1 0.0 2.5646027489496166e+01 1.6483813175597074e+01 1.2778310196164190e+01 -7100 1 0.0 2.2866595467168167e+01 1.7708728085513602e+01 1.5797326282658336e+01 -4437 1 0.0 2.6320049829527555e+01 1.8787809957388546e+01 1.5867210387802409e+01 -5577 1 0.0 2.5154992396578624e+01 1.8464753948632232e+01 1.1312916210607753e+01 -5576 1 0.0 2.6699083283707672e+01 1.8045196092423328e+01 1.1107032316488390e+01 -1127 1 0.0 2.3360105440174543e+01 1.8662936155147033e+01 1.7856130615580518e+01 -1373 1 0.0 2.5854612810849943e+01 1.6085855015298307e+01 1.9547577122898034e+01 -3564 1 0.0 2.6631225556893455e+01 1.7749183907209542e+01 2.1909523191925260e+01 -6704 1 0.0 2.5473279645789376e+01 1.8509201915578011e+01 2.0167112619049608e+01 -6666 1 0.0 2.7514867831849166e+01 1.6248706205981318e+01 1.8028413240501017e+01 -6705 1 0.0 2.4468099819229330e+01 1.7428239178621009e+01 2.0869804717176709e+01 -6664 2 0.0 2.7954687362990487e+01 1.6837665431389180e+01 1.7402597171442441e+01 -6703 2 0.0 2.5374624764635726e+01 1.7643099226397037e+01 2.0635408569053499e+01 -7099 2 0.0 2.3311763537802157e+01 1.7432727009712469e+01 1.6627336258788596e+01 -6665 1 0.0 2.7280762828174137e+01 1.7085016009978752e+01 1.6732334382780692e+01 -8446 2 0.0 2.3040496183555721e+01 1.6144711237433558e+01 2.1615466844599858e+01 -7101 1 0.0 2.3282660207928455e+01 1.6425738398863761e+01 1.6616335655655362e+01 -619 2 0.0 2.3606270866492416e+01 1.6591465304000522e+01 2.4962930800607758e+01 -8224 2 0.0 2.5138379009430739e+01 1.8986378339479735e+01 2.5665857057614105e+01 -3563 1 0.0 2.7936589203683674e+01 1.6967433481587346e+01 2.2108477552094833e+01 -3218 1 0.0 2.5305506191003065e+01 1.8078021714347535e+01 2.7456705437125226e+01 -621 1 0.0 2.3140449699865886e+01 1.7065909413522373e+01 2.4289638812297234e+01 -8226 1 0.0 2.4984669815231026e+01 1.8302956563174327e+01 2.5024962109914938e+01 -620 1 0.0 2.3148878882422473e+01 1.6869751256849504e+01 2.5791492115865946e+01 -3562 2 0.0 2.7463605102741482e+01 1.7723426954341900e+01 2.2440658979343794e+01 -3758 1 0.0 2.7293065863221393e+01 1.9292918027840628e+01 2.3293738830380907e+01 -7528 2 0.0 2.3846905992198025e+01 1.5458358517966946e+01 2.9401562615060879e+01 -3219 1 0.0 2.4964484544357902e+01 1.7006519144874176e+01 2.8412698354257351e+01 -6123 1 0.0 2.7482089677119998e+01 1.7016017356346193e+01 3.1012670622664764e+01 -2165 1 0.0 2.4696538689843266e+01 1.9102652382577819e+01 3.2995212523056082e+01 -6122 1 0.0 2.7388091089138982e+01 1.7481281888654337e+01 2.9529762489090537e+01 -2851 2 0.0 2.6520861316007604e+01 1.6109395785148447e+01 3.2182443941067120e+01 -3217 2 0.0 2.5376301585532548e+01 1.7846947862889717e+01 2.8411852553782939e+01 -2166 1 0.0 2.4670645869123724e+01 1.7669572782573027e+01 3.2401068392661386e+01 -1872 1 0.0 2.2472059844121365e+01 1.8635646403126170e+01 3.2536588706186222e+01 -6121 2 0.0 2.8014661473209351e+01 1.7489741846379754e+01 3.0273398271123000e+01 -2164 2 0.0 2.4367977638893496e+01 1.8547868382995702e+01 3.2261596207806178e+01 -2852 1 0.0 2.6779596731372624e+01 1.5926903937351518e+01 3.3124669276814146e+01 -2414 1 0.0 2.6352318992558047e+01 1.6766893501132248e+01 3.5575801019272134e+01 -2883 1 0.0 2.2556378898685892e+01 1.5967344277418235e+01 3.4689182409862639e+01 -2415 1 0.0 2.7836623345032041e+01 1.6640070590089358e+01 3.5120446906795124e+01 -2413 2 0.0 2.6984297385914235e+01 1.6201015932791925e+01 3.5090930128578137e+01 -2882 1 0.0 2.3657414694243037e+01 1.6756602392831919e+01 3.5484135895344750e+01 -631 2 0.0 2.4736874301043077e+01 1.7817965647998371e+01 3.6390365488260301e+01 -632 1 0.0 2.4766852645526640e+01 1.8747704145886509e+01 3.6112488276529049e+01 -633 1 0.0 2.4689708751711350e+01 1.7820335363066437e+01 3.7341164945612334e+01 -3327 1 0.0 2.7293699692576809e+01 1.6781314071944809e+01 3.8641960430226945e+01 -2881 2 0.0 2.3495086090156445e+01 1.5967951466712822e+01 3.4914740567779106e+01 -6267 1 0.0 2.4670350049479165e+01 1.8199166579278778e+01 4.4101345784619625e+01 -2198 1 0.0 2.7198351927456677e+01 1.6864797672096770e+01 4.2853123004541516e+01 -8033 1 0.0 2.5276207224489070e+01 1.6694469246401827e+01 4.2193883685849741e+01 -8180 1 0.0 2.4269043936076415e+01 1.6703345253317863e+01 3.9995723076417121e+01 -3325 2 0.0 2.7870757844693713e+01 1.7430780138368981e+01 3.9068521903107509e+01 -6265 2 0.0 2.3991497889902341e+01 1.8849478064498520e+01 4.4056414566096976e+01 -8032 2 0.0 2.5563593808537782e+01 1.6821403977500278e+01 4.3131081272609919e+01 -3326 1 0.0 2.7311687355518742e+01 1.7970214027060955e+01 3.9601673869231988e+01 -7241 1 0.0 2.4674274629788936e+01 1.8668606385075915e+01 3.9851866937515240e+01 -8179 2 0.0 2.4385847289058777e+01 1.6181275948261678e+01 4.0805288155469484e+01 -8181 1 0.0 2.3456938829195447e+01 1.6101336064103702e+01 4.1130043793750772e+01 -5732 1 0.0 2.2572347123039467e+01 1.8463429151112166e+01 4.2781692616051629e+01 -7240 2 0.0 2.4273728593022383e+01 1.8199215873434582e+01 3.9117356031682064e+01 -8034 1 0.0 2.5397317766768268e+01 1.5953788550658121e+01 4.3515533473304515e+01 -7242 1 0.0 2.3314982747745056e+01 1.8356789590714936e+01 3.9212198436223105e+01 -6014 1 0.0 2.6126464574671775e+01 1.9478390875144544e+01 1.5899341731214194e+00 -195 1 0.0 2.5508636533074810e+01 2.1501791262641962e+01 2.2924636775813090e+00 -2635 2 0.0 2.6642342757606070e+01 2.2365186868183738e+01 3.3967790635244031e+00 -2636 1 0.0 2.6888036215884846e+01 2.1940823074036736e+01 4.2440132163731956e+00 -193 2 0.0 2.4895311902601115e+01 2.1086496900775156e+01 1.6078142160025417e+00 -2990 1 0.0 2.3689851774120083e+01 2.2411588355698843e+01 4.0979401159662343e-01 -194 1 0.0 2.4159624904179115e+01 2.0767746402361272e+01 2.1309303772833492e+00 -2637 1 0.0 2.6243050125149679e+01 2.3240031477181304e+01 3.7970939680800946e+00 -7342 2 0.0 2.3684605878843197e+01 2.0717859460179692e+01 5.1598996552948977e+00 -7646 1 0.0 2.3105739977393274e+01 2.2495193478104422e+01 4.7503806830506914e+00 -5261 1 0.0 2.6934709067795236e+01 1.9852243337182667e+01 5.2209432316247062e+00 -581 1 0.0 2.6672575238110024e+01 2.1821896721258696e+01 9.0358379616562363e+00 -7343 1 0.0 2.3422714281379012e+01 1.9831143025649443e+01 5.4977937540268851e+00 -7344 1 0.0 2.4461631300371337e+01 2.0858652335732582e+01 5.6998175349781857e+00 -7857 1 0.0 2.4600748930092983e+01 2.2786124396366070e+01 1.0037616457192712e+01 -7856 1 0.0 2.4442804115348334e+01 2.1339886274887480e+01 1.0673996430554572e+01 -5260 2 0.0 2.6517745099662591e+01 2.0161222889742895e+01 5.9975130919278490e+00 -582 1 0.0 2.7034204839753205e+01 2.1488947171954536e+01 7.6114377353298881e+00 -580 2 0.0 2.7237560153780120e+01 2.2112668034903709e+01 8.2848101100148579e+00 -7855 2 0.0 2.5134818735214925e+01 2.2048959686286313e+01 1.0464907595295081e+01 -7426 2 0.0 2.2586630078272780e+01 2.0745460952481949e+01 8.6547416825099610e+00 -6157 2 0.0 2.7598217686965398e+01 2.0730318503309562e+01 1.6208207861609971e+01 -4199 1 0.0 2.4226852273310236e+01 2.0365082823025904e+01 1.2793644289997705e+01 -4198 2 0.0 2.4203987326792500e+01 1.9833797570796190e+01 1.1986133474237317e+01 -4200 1 0.0 2.3262707237294631e+01 1.9556937477081117e+01 1.1925030735534238e+01 -6214 2 0.0 2.7310944496693374e+01 2.2572339052777881e+01 1.2631693166903583e+01 -6215 1 0.0 2.7874623890185809e+01 2.1795320353302060e+01 1.2447930768174071e+01 -6159 1 0.0 2.8124271113221905e+01 2.0537405443635198e+01 1.5407116949647721e+01 -6216 1 0.0 2.6586177350659959e+01 2.2381907055399861e+01 1.1993469378564770e+01 -3513 1 0.0 2.7667426987719587e+01 2.3243656614955679e+01 1.4623558044832311e+01 -2391 1 0.0 2.5934303076622971e+01 2.2132854869414448e+01 1.7490681230749935e+01 -4817 1 0.0 2.5617465601038631e+01 2.0925650622794269e+01 1.9554105433155438e+01 -1126 2 0.0 2.3305358700088131e+01 1.9423716513571581e+01 1.8492491025975212e+01 -1128 1 0.0 2.3788951811651611e+01 2.0228883152895829e+01 1.8103178565789793e+01 -4816 2 0.0 2.5879928642233878e+01 2.0450064735336031e+01 2.0362953436495172e+01 -2389 2 0.0 2.5281632622915630e+01 2.2026363626405814e+01 1.8162485450106114e+01 -2390 1 0.0 2.5247288598159344e+01 2.2839361148201139e+01 1.8727671093528809e+01 -2912 1 0.0 2.4458999999929468e+01 2.3127453224279378e+01 2.1666888000661242e+01 -4818 1 0.0 2.5953464366026857e+01 2.1017953205796086e+01 2.1148005110964569e+01 -6743 1 0.0 2.3094189619904608e+01 2.2197552760282466e+01 1.8414081393451333e+01 -74 1 0.0 2.7831247972868589e+01 1.9952510918198318e+01 2.0328670695303767e+01 -6158 1 0.0 2.8092433631582598e+01 2.0203473997696069e+01 1.6833840810089733e+01 -1297 2 0.0 2.5011521785644639e+01 2.3317013975946612e+01 2.5193105568071942e+01 -875 1 0.0 2.3957831423171701e+01 2.0919142478768311e+01 2.2488836756035113e+01 -3759 1 0.0 2.6482431551670761e+01 1.9888658428431686e+01 2.4650528665940872e+01 -2913 1 0.0 2.5166418512409756e+01 2.2873493098864898e+01 2.3015108231579759e+01 -6172 2 0.0 2.6805705969664380e+01 2.1866210674278264e+01 2.6870691533775204e+01 -1298 1 0.0 2.5670977726780084e+01 2.2661041630249933e+01 2.5541768529349824e+01 -6174 1 0.0 2.6569192310619400e+01 2.2623491486171623e+01 2.7416642797594125e+01 -3604 2 0.0 2.3039276146145419e+01 2.0448067981480840e+01 2.7134886388105926e+01 -2911 2 0.0 2.4862998575594194e+01 2.2421059141450659e+01 2.2185480667972630e+01 -3757 2 0.0 2.7210379838428423e+01 2.0038856834274839e+01 2.3946265354362225e+01 -874 2 0.0 2.3586440558569048e+01 2.0003144471175407e+01 2.2490863097548335e+01 -6173 1 0.0 2.7452605577994817e+01 2.1333445551053480e+01 2.7371040417824791e+01 -3606 1 0.0 2.3254308521805822e+01 2.1372277242901816e+01 2.7271041044461239e+01 -1299 1 0.0 2.4198748473570557e+01 2.2827606543471120e+01 2.5212721480583927e+01 -8225 1 0.0 2.4482505409615285e+01 1.9700489786905774e+01 2.5706307169646770e+01 -876 1 0.0 2.4290045542321892e+01 1.9514337727119820e+01 2.2075588593467938e+01 -3605 1 0.0 2.3429011402565621e+01 2.0042023247375948e+01 2.7933917178901961e+01 -6276 1 0.0 2.6194108211117630e+01 2.1571911807628503e+01 2.9912325388369656e+01 -4370 1 0.0 2.5094687955333146e+01 1.9515779711972829e+01 2.9212415633902975e+01 -6274 2 0.0 2.6897911425336755e+01 2.1963062048828373e+01 3.0416882655002777e+01 -4369 2 0.0 2.4674780494880839e+01 2.0274011996722638e+01 2.9654250933101590e+01 -6275 1 0.0 2.7668652551438573e+01 2.1449463773742622e+01 3.0023418322443643e+01 -4371 1 0.0 2.4284817472756192e+01 1.9862416136053245e+01 3.0430854378022136e+01 -5730 1 0.0 2.7901187058721870e+01 1.9796038607318984e+01 3.1844050679940263e+01 -1275 1 0.0 2.6487037900627364e+01 2.3087139505705817e+01 3.2261022828627631e+01 -6094 2 0.0 2.5705011044176036e+01 2.1342128708894951e+01 3.7458929604599504e+01 -7942 2 0.0 2.5026171374122928e+01 2.0068856812847475e+01 3.4528216232586928e+01 -7943 1 0.0 2.5865548111176992e+01 2.0210374860016007e+01 3.5010514492620501e+01 -7944 1 0.0 2.4745357295715209e+01 2.0934409215607317e+01 3.4235348223055013e+01 -4628 1 0.0 2.3036949820828323e+01 2.2199511155486700e+01 3.3616239056539939e+01 -4629 1 0.0 2.3483266348367732e+01 2.2797205659949565e+01 3.4841895516980742e+01 -4627 2 0.0 2.3850500269146000e+01 2.2335303382811794e+01 3.4015305103327279e+01 -6095 1 0.0 2.6638923013130785e+01 2.1687918061242208e+01 3.7307783596230848e+01 -3741 1 0.0 2.3978199100116111e+01 2.2635943089629905e+01 3.7145988643362656e+01 -6096 1 0.0 2.5814291593482622e+01 2.0914421412537163e+01 3.8308449146835144e+01 -3739 2 0.0 2.3409148703195417e+01 2.3303757395090358e+01 3.6690050594439853e+01 -1330 2 0.0 2.8150516424299088e+01 2.1624967231027501e+01 3.5127256450151222e+01 -5708 1 0.0 2.5827949632937298e+01 1.9852096476982588e+01 4.1263720408077020e+01 -2953 2 0.0 2.4824014530428983e+01 2.0839955044479552e+01 4.2457200935228357e+01 -2955 1 0.0 2.4526923494214692e+01 2.0266708058170909e+01 4.3172361375125632e+01 -5709 1 0.0 2.7089936904368486e+01 1.9822571575636317e+01 4.0358975989797685e+01 -2991 1 0.0 2.2540129457960148e+01 2.3146092941738758e+01 4.4221478561632281e+01 -2954 1 0.0 2.4795111401559335e+01 2.1815335436363458e+01 4.2607412946589278e+01 -3086 1 0.0 2.3565247442908927e+01 2.1099958448296366e+01 4.0469429607959455e+01 -7033 2 0.0 2.7988493509926386e+01 2.2062120347320018e+01 4.2810687787493450e+01 -7034 1 0.0 2.7057643519502665e+01 2.2298224184123093e+01 4.2821949699091675e+01 -3087 1 0.0 2.3098227305384210e+01 2.2489639396537829e+01 4.0062057953398778e+01 -3085 2 0.0 2.2982022627883907e+01 2.1530308608724265e+01 3.9850509508081757e+01 -7035 1 0.0 2.8045041673204036e+01 2.1206477270057100e+01 4.3256339489495161e+01 -5707 2 0.0 2.6168550423109345e+01 1.9408047685738488e+01 4.0475733571691734e+01 -2989 2 0.0 2.3504795920309387e+01 2.3045119009166473e+01 4.4302712725221213e+01 -7431 1 0.0 2.6815373041478324e+01 2.6735117445951957e+01 1.9988802609330767e+00 -7429 2 0.0 2.6285092862144928e+01 2.5907972322514667e+01 1.8483575320243575e+00 -7430 1 0.0 2.6115656420049159e+01 2.5701668681056933e+01 2.8161812155162216e+00 -8165 1 0.0 2.4717263044457553e+01 2.6390716208624109e+01 1.4018319620413788e+00 -8164 2 0.0 2.3778794770119035e+01 2.6287823032165619e+01 1.0394933436878513e+00 -7671 1 0.0 2.6706700800930509e+01 2.5034240610654919e+01 5.0292931415515802e+00 -7056 1 0.0 2.2897928188479678e+01 2.6235877875625906e+01 2.5467874540948343e+00 -7669 2 0.0 2.5808470133973362e+01 2.5146537568554546e+01 4.6986017139351217e+00 -7055 1 0.0 2.2575143763032056e+01 2.5189910226012358e+01 3.6766352493862677e+00 -8166 1 0.0 2.3575228301665369e+01 2.7237380462212389e+01 8.7172354931888152e-01 -7645 2 0.0 2.2591711405734657e+01 2.3356085183688510e+01 4.6102676836088765e+00 -1218 1 0.0 2.2564767243198617e+01 2.5320463901901949e+01 9.6828941641078998e+00 -7670 1 0.0 2.5314580678423962e+01 2.5420411300164723e+01 5.4530254148027124e+00 -5193 1 0.0 2.5096668250084978e+01 2.5416706551199493e+01 9.4358980186235062e+00 -6730 2 0.0 2.6252924881583731e+01 2.6445290714429209e+01 7.8557456997922177e+00 -5191 2 0.0 2.4399850105768241e+01 2.4976896298949374e+01 9.9843938565959647e+00 -5192 1 0.0 2.4501420666510814e+01 2.5525743926879546e+01 1.0762607646662556e+01 -6731 1 0.0 2.6996519690438415e+01 2.6981118294322979e+01 8.2043955612051196e+00 -6732 1 0.0 2.5438463953129386e+01 2.6992907801319166e+01 8.0339149434689769e+00 -7647 1 0.0 2.2701754627071384e+01 2.3819318521799548e+01 5.4623625123808806e+00 -5726 1 0.0 2.2630180719370106e+01 2.6068833799883233e+01 6.3762224680453850e+00 -566 1 0.0 2.5667023070183873e+01 2.6292686910052858e+01 1.3025564828865935e+01 -2009 1 0.0 2.5060889148482119e+01 2.5434392927222277e+01 1.4987773523404481e+01 -565 2 0.0 2.5572106908072609e+01 2.6781119868348547e+01 1.2163960519807656e+01 -2010 1 0.0 2.6535754188751813e+01 2.5623219276590174e+01 1.4931419875327588e+01 -2008 2 0.0 2.5697509883690881e+01 2.6114520632096216e+01 1.4743403595083922e+01 -3511 2 0.0 2.7712357722234152e+01 2.3982634236194617e+01 1.5285163550078838e+01 -1058 1 0.0 2.2802454546741519e+01 2.6097756941557535e+01 1.6074112986329911e+01 -6679 2 0.0 2.3394607973047403e+01 2.3916884274776617e+01 1.5391568026476298e+01 -3512 1 0.0 2.7610138732456573e+01 2.3691877862984665e+01 1.6210443780174380e+01 -6680 1 0.0 2.2971707591315258e+01 2.3540296050588427e+01 1.6199766093195155e+01 -6681 1 0.0 2.3046207637436662e+01 2.3358250851138131e+01 1.4698842205513548e+01 -8246 1 0.0 2.6912440576210585e+01 2.5726607694843636e+01 2.1477948439317132e+01 -8245 2 0.0 2.6440409161019826e+01 2.5925675487277164e+01 2.0636005266563927e+01 -1988 1 0.0 2.5066653902082258e+01 2.5037948072350101e+01 2.0203995078174870e+01 -1989 1 0.0 2.3517159865968512e+01 2.4524819889888246e+01 1.9789911881981617e+01 -8247 1 0.0 2.6141541809918259e+01 2.6859944699819643e+01 2.0545109906420549e+01 -1987 2 0.0 2.4472969621015835e+01 2.4236434742574879e+01 1.9900775648592880e+01 -7338 1 0.0 2.7999569600871290e+01 2.6758503525503219e+01 1.7887172390271111e+01 -6532 2 0.0 2.3623112361279549e+01 2.5934032025131227e+01 2.3956436457172092e+01 -5602 2 0.0 2.6789973828682523e+01 2.5320551516276605e+01 2.3569144854475724e+01 -5603 1 0.0 2.7010457068193610e+01 2.5873003183880819e+01 2.4279205145035203e+01 -6533 1 0.0 2.4574366254794825e+01 2.5806461797335729e+01 2.4096744986940998e+01 -5834 1 0.0 2.3186727495339831e+01 2.3814640698911088e+01 2.7381733373850626e+01 -5604 1 0.0 2.6666963941173172e+01 2.4437772708160455e+01 2.4044492723489082e+01 -7945 2 0.0 2.6501463771573334e+01 2.5583801533581486e+01 2.6754165555595492e+01 -7947 1 0.0 2.5626009090203965e+01 2.5114171049013610e+01 2.6823550099743802e+01 -6534 1 0.0 2.3604922086483082e+01 2.6837873851381573e+01 2.3655247467254952e+01 -234 1 0.0 2.2732500808586074e+01 2.4949609751126900e+01 2.5084513649757803e+01 -2747 1 0.0 2.6853933959599136e+01 2.5506207630889769e+01 3.1448658136295311e+01 -4420 2 0.0 2.4029903463314014e+01 2.5713282319444190e+01 2.9905203448066175e+01 -5835 1 0.0 2.3795453648770877e+01 2.4100579762671146e+01 2.8755124541406619e+01 -4422 1 0.0 2.3809229002751405e+01 2.6466291719803689e+01 2.9306194289599119e+01 -2748 1 0.0 2.7819761552484106e+01 2.5701722470343213e+01 3.0179181334173659e+01 -2746 2 0.0 2.7013769748141826e+01 2.5975046495311386e+01 3.0637567943605013e+01 -4421 1 0.0 2.4997615861665569e+01 2.5664023754263059e+01 2.9996837072062757e+01 -1557 1 0.0 2.3329097693760009e+01 2.5529019460457341e+01 3.1761880650491396e+01 -5833 2 0.0 2.3815032393812530e+01 2.3472551138747974e+01 2.8035552621936937e+01 -1555 2 0.0 2.3015567097998176e+01 2.5294888485294763e+01 3.2657689161737224e+01 -1273 2 0.0 2.6234826677809092e+01 2.3844641781210377e+01 3.2848385019111348e+01 -1556 1 0.0 2.2722509359085155e+01 2.4389096851847309e+01 3.2681840535220445e+01 -7946 1 0.0 2.6485766553693196e+01 2.6020176045997765e+01 2.7656414126777875e+01 -1274 1 0.0 2.5343339703900437e+01 2.3571309050773753e+01 3.3163668049628498e+01 -6064 2 0.0 2.2878801408780394e+01 2.6450819885862067e+01 3.6702873408241302e+01 -2884 2 0.0 2.4803978696102728e+01 2.7154687147720590e+01 3.4278195489243245e+01 -3377 1 0.0 2.7764177081872145e+01 2.4099762891272317e+01 3.7026948072149054e+01 -4917 1 0.0 2.5437028509735011e+01 2.4770322642786770e+01 3.7761857463337662e+01 -921 1 0.0 2.7390235027727829e+01 2.6389819338529321e+01 3.6552791127253954e+01 -2885 1 0.0 2.4530667081743118e+01 2.6430188187981294e+01 3.3720267474624293e+01 -6065 1 0.0 2.3601859989173231e+01 2.6331706335436294e+01 3.7334922746923183e+01 -4915 2 0.0 2.5047435713794108e+01 2.5541334274939238e+01 3.8245850800900357e+01 -3740 1 0.0 2.3480974525644399e+01 2.4179252345745986e+01 3.7089614832913796e+01 -3378 1 0.0 2.7012139259907769e+01 2.4155187880885208e+01 3.5589503048656923e+01 -3376 2 0.0 2.7002386326298488e+01 2.4416450329606178e+01 3.6554034282607617e+01 -2886 1 0.0 2.4451923828105240e+01 2.6854865944032984e+01 3.5121480245619964e+01 -919 2 0.0 2.7836125468322351e+01 2.7212571546437491e+01 3.6800064029911411e+01 -698 1 0.0 2.3272815347514406e+01 2.4598822395065692e+01 4.1492382908303057e+01 -699 1 0.0 2.3632386252590148e+01 2.4900211592566070e+01 4.0078202407009286e+01 -697 2 0.0 2.3679158737316317e+01 2.4125774671185052e+01 4.0704778262906146e+01 -4270 2 0.0 2.5923593571103243e+01 2.6261230685358424e+01 4.1083682914818894e+01 -4272 1 0.0 2.5722376860948007e+01 2.5525088578396648e+01 4.1779647267561145e+01 -4271 1 0.0 2.6858964288202181e+01 2.5965690861220470e+01 4.0854843554688429e+01 -4675 2 0.0 2.5990650398255479e+01 2.4240875824473985e+01 4.3113446229562214e+01 -4916 1 0.0 2.5513465567780734e+01 2.5461628014662431e+01 3.9088096924461567e+01 -4677 1 0.0 2.5062825388091330e+01 2.4118916877625225e+01 4.3474495917468815e+01 -4676 1 0.0 2.6452005675638862e+01 2.4745122858014511e+01 4.3827895640867382e+01 -2680 2 0.0 2.2481025540242825e+01 2.6472870042043859e+01 4.1255038559102829e+01 -4091 1 0.0 2.5907326505022681e+01 2.8343786765601585e+01 3.8957843453397896e+00 -3586 2 0.0 2.5620938917936435e+01 3.0305073274159664e+01 1.8109257387214921e+00 -4092 1 0.0 2.6577969812532142e+01 2.9090956323860802e+01 2.8179573322958178e+00 -4090 2 0.0 2.6739286980583518e+01 2.8353949986660183e+01 3.4389642097884625e+00 -7557 1 0.0 2.3121627573999557e+01 2.8017482516214667e+01 4.5891068957779373e+00 -3587 1 0.0 2.4804359462167358e+01 2.9817007143792040e+01 1.5030640242961220e+00 -3588 1 0.0 2.5974987012137724e+01 3.0674336644155741e+01 9.8652515796318418e-01 -796 2 0.0 2.3161807969184505e+01 2.9109808322934740e+01 2.0511099128241894e-01 -6092 1 0.0 2.5964572057387972e+01 3.1221494773321805e+01 3.5096123906939107e+00 -7555 2 0.0 2.3164590216905733e+01 2.8402105048893585e+01 5.4395053994195575e+00 -2946 1 0.0 2.3821830368493586e+01 2.8390310688209638e+01 7.1590907468381104e+00 -2945 1 0.0 2.4409802187639592e+01 2.9160847800107028e+01 8.2862035976961774e+00 -6709 2 0.0 2.5047028558350071e+01 3.1167945784559318e+01 8.4783771072183178e+00 -2944 2 0.0 2.4032552527449951e+01 2.8282785531305954e+01 8.0880725683962531e+00 -567 1 0.0 2.4915250735853892e+01 2.7478868509869443e+01 1.2309562414834614e+01 -3670 2 0.0 2.3944446361530982e+01 2.9694060232843228e+01 1.2293956161886125e+01 -3672 1 0.0 2.3639239422246998e+01 2.9888144885901323e+01 1.1406396885689396e+01 -8599 2 0.0 2.7284237588049940e+01 2.9315439629976595e+01 1.3304002614437751e+01 -8601 1 0.0 2.6848492719594489e+01 2.8598527036220734e+01 1.2802527936168504e+01 -3671 1 0.0 2.3179091932491996e+01 2.9260218526464811e+01 1.2721512260322319e+01 -8600 1 0.0 2.6814074880898463e+01 3.0124010735039221e+01 1.3072068858668265e+01 -3105 1 0.0 2.5128435737470859e+01 2.8114782114918583e+01 1.6105449785292762e+01 -1056 1 0.0 2.3315590043455295e+01 3.1184117805502421e+01 1.5193354059188987e+01 -651 1 0.0 2.5098709937716212e+01 2.8621356854707290e+01 2.1586293245951943e+01 -5909 1 0.0 2.6804452788515380e+01 2.9220786799598557e+01 2.0080878855654042e+01 -7336 2 0.0 2.7873936776252062e+01 2.7678574399904697e+01 1.7589848706594154e+01 -3103 2 0.0 2.5211417505938787e+01 2.8099375048148097e+01 1.7096646807538669e+01 -650 1 0.0 2.4233304654234143e+01 2.8253833546054413e+01 2.0315302629852042e+01 -649 2 0.0 2.5202654708897601e+01 2.8262569537011029e+01 2.0684871910421506e+01 -7337 1 0.0 2.8096296041762400e+01 2.8209671761671412e+01 1.8330659316683906e+01 -592 2 0.0 2.4491419233224764e+01 3.0957733602238712e+01 1.6994196643560240e+01 -564 1 0.0 2.2921534419443201e+01 3.0712559693169585e+01 1.9592517368219898e+01 -594 1 0.0 2.4778099218529174e+01 2.9983007359456487e+01 1.6929110485891002e+01 -5908 2 0.0 2.7762500884409540e+01 2.9397615469221080e+01 1.9857487900006308e+01 -3104 1 0.0 2.6128934222711468e+01 2.7764768798788246e+01 1.7377383182441100e+01 -6397 2 0.0 2.2541145048592782e+01 2.8511052212435573e+01 1.9905638747123540e+01 -4327 2 0.0 2.5029539294079733e+01 2.9321698732556921e+01 2.3307219407745141e+01 -3044 1 0.0 2.7603377466871606e+01 3.0691371536499130e+01 2.2292770614426772e+01 -4329 1 0.0 2.5713624650135717e+01 2.9968433596384806e+01 2.3577366025108830e+01 -3043 2 0.0 2.7376815969333823e+01 3.1089594556841057e+01 2.3160970342854966e+01 -4328 1 0.0 2.4267657178725543e+01 2.9977638190442551e+01 2.3041528536200651e+01 -2253 1 0.0 2.3818232355573219e+01 2.9841011260084112e+01 2.5704240746637328e+01 -2251 2 0.0 2.3587943032338419e+01 2.8905303885674186e+01 2.5792610059155518e+01 -2252 1 0.0 2.3978608958840223e+01 2.8482553298853631e+01 2.5014589390770912e+01 -6826 2 0.0 2.6438559797114518e+01 2.8869847215347143e+01 2.7091806750113218e+01 -6828 1 0.0 2.5753312388257175e+01 2.8196904956861673e+01 2.7126731773684863e+01 -5415 1 0.0 2.6276843070585912e+01 3.0899465343787046e+01 2.6662578113519903e+01 -3182 1 0.0 2.3527920783349462e+01 2.8125084279004358e+01 2.7312987504786644e+01 -4269 1 0.0 2.7858988412020313e+01 2.8537032849389199e+01 2.5494094452209232e+01 -466 2 0.0 2.2704013388315889e+01 3.0749868676321348e+01 2.2384355015834579e+01 -3462 1 0.0 2.6700717821392139e+01 2.9736741198241639e+01 3.1560715732504224e+01 -1874 1 0.0 2.3388010772703453e+01 2.9742319799101104e+01 3.3020739300942225e+01 -3181 2 0.0 2.3405072787080684e+01 2.7889622007896413e+01 2.8250148107573004e+01 -3460 2 0.0 2.5973578843858878e+01 3.0343023320929355e+01 3.1485259858636820e+01 -4151 1 0.0 2.3406372976122572e+01 3.0684356441844976e+01 2.8716109787308785e+01 -4152 1 0.0 2.4589866717135695e+01 2.9971635743127869e+01 2.9414401951012543e+01 -4150 2 0.0 2.3671042491118655e+01 3.0336300129879582e+01 2.9551750878686132e+01 -3461 1 0.0 2.5235181711551839e+01 3.0022140169614989e+01 3.2076410888087480e+01 -3183 1 0.0 2.3049436312613267e+01 2.8715096139088999e+01 2.8663922910242459e+01 -6827 1 0.0 2.7077201616144766e+01 2.8800262585042834e+01 2.7832369501405989e+01 -1875 1 0.0 2.4571032220548894e+01 2.8955464746803958e+01 3.3607824746909685e+01 -5805 1 0.0 2.4196213879758343e+01 3.0486400289962809e+01 3.5405717453781008e+01 -1873 2 0.0 2.4235083062885465e+01 2.9849297275270640e+01 3.3497862488898946e+01 -1817 1 0.0 2.6183080051065023e+01 2.8360025113670748e+01 3.7447805237205088e+01 -1818 1 0.0 2.5312281102937511e+01 2.9717401402073627e+01 3.7301898008737766e+01 -5804 1 0.0 2.3585282882435919e+01 3.1121230633028979e+01 3.6689852175069333e+01 -1816 2 0.0 2.5677541108563307e+01 2.9010121021323602e+01 3.7945120092288704e+01 -5803 2 0.0 2.4394027045898916e+01 3.0829089316176557e+01 3.6259479256980327e+01 -6066 1 0.0 2.2537492626930401e+01 2.7387118028743199e+01 3.6555006020572293e+01 -6526 2 0.0 2.3818345630115708e+01 2.9906796609897263e+01 4.2346374394488933e+01 -7091 1 0.0 2.7669927858052194e+01 2.9578327112758888e+01 4.0267971158676005e+01 -6527 1 0.0 2.3695974251142442e+01 3.0865926829815045e+01 4.2627779746425702e+01 -1257 1 0.0 2.5618747751043902e+01 2.9408827651264197e+01 4.1617521916285980e+01 -7090 2 0.0 2.8103755750761039e+01 2.9941881033806080e+01 3.9421451128138315e+01 -6528 1 0.0 2.3393277266107990e+01 2.9789267798838054e+01 4.1471080663056483e+01 -1255 2 0.0 2.6501834262589050e+01 2.8967782510074574e+01 4.1613767179434859e+01 -3485 1 0.0 2.3378580300439292e+01 2.7695626547375038e+01 3.9980670557877858e+01 -3486 1 0.0 2.4360334623800430e+01 2.8689608194415673e+01 3.9104750636809172e+01 -7092 1 0.0 2.7300956232839116e+01 2.9819232780087138e+01 3.8762291324137664e+01 -3484 2 0.0 2.3573736933315995e+01 2.8639072901967381e+01 3.9702101792690996e+01 -1256 1 0.0 2.6379667752449716e+01 2.7986722762124526e+01 4.1325755872561672e+01 -797 1 0.0 2.3449303115359541e+01 2.9249095622065685e+01 4.3961161788647942e+01 -7794 1 0.0 2.7929759087124950e+01 2.8606393480450201e+01 4.3054999752957741e+01 -6091 2 0.0 2.6208960552614098e+01 3.1841910398156337e+01 4.2409187366599994e+00 -3162 1 0.0 2.4610572742754172e+01 3.3167681132422246e+01 4.2218058730245893e+00 -4068 1 0.0 2.5454277560861925e+01 3.4023070597222521e+01 2.8754690793206894e-01 -5635 2 0.0 2.7201267809085682e+01 3.2145576508456301e+01 1.9775023084409726e-01 -3160 2 0.0 2.3863932548733494e+01 3.3828095120513474e+01 4.2194985476723090e+00 -4066 2 0.0 2.4896026470982854e+01 3.4776466902701749e+01 5.0975762008375458e-01 -6093 1 0.0 2.6913993068009731e+01 3.2501752658199280e+01 3.8821821997023269e+00 -5636 1 0.0 2.8053560937037510e+01 3.1757090048375396e+01 -1.9650808749905543e-01 -4662 1 0.0 2.3304049747182475e+01 3.4591050261895994e+01 3.6845817526410851e-01 -3119 1 0.0 2.3321160734225337e+01 3.4938189218780188e+01 8.2371380169503894e+00 -8264 1 0.0 2.6903938037368501e+01 3.4852652990007805e+01 6.8729307601727969e+00 -8263 2 0.0 2.6412340134693629e+01 3.4349312659904882e+01 7.4867633457173355e+00 -8153 1 0.0 2.3394402006622450e+01 3.2926995321898609e+01 7.0738063281823207e+00 -3781 2 0.0 2.7425415569710051e+01 3.1832207194631316e+01 7.1031226156728122e+00 -8154 1 0.0 2.4718127732193235e+01 3.3779421331618877e+01 6.9662891470053481e+00 -8152 2 0.0 2.3744815701061633e+01 3.3813696715969876e+01 6.6812825433692140e+00 -8265 1 0.0 2.7052268440270748e+01 3.3641274738044366e+01 7.5770490043815570e+00 -2028 1 0.0 2.3757535761207979e+01 3.3478355858233130e+01 1.0565458864798781e+01 -3782 1 0.0 2.7014677639925207e+01 3.1826150756376919e+01 6.2464037732313917e+00 -6710 1 0.0 2.4938344339096311e+01 3.1317132225156829e+01 9.3974782060225834e+00 -2027 1 0.0 2.3019536841680399e+01 3.2047067736352638e+01 1.0557162425905911e+01 -5663 1 0.0 2.7645886711565186e+01 3.1951147551784096e+01 1.0501019578309339e+01 -6711 1 0.0 2.6001863388302461e+01 3.1271568182060903e+01 8.2322789429610221e+00 -3161 1 0.0 2.3611477546045197e+01 3.3848182173869780e+01 5.2908650625888942e+00 -2411 1 0.0 2.6507208980615818e+01 3.2991714178167982e+01 1.2633588020937369e+01 -2410 2 0.0 2.6370979920341458e+01 3.2072327366367382e+01 1.2289768101909026e+01 -6550 2 0.0 2.6008973224915877e+01 3.4739100004589744e+01 1.6050006067038520e+01 -4235 1 0.0 2.2974942558049470e+01 3.5099293431658502e+01 1.5382837965299430e+01 -2412 1 0.0 2.5435638672616619e+01 3.1879210125933490e+01 1.2216207486994456e+01 -1054 2 0.0 2.2862149727363782e+01 3.1585198164701676e+01 1.4429347642835427e+01 -4236 1 0.0 2.2894104692822101e+01 3.3588402786270045e+01 1.5422957783448982e+01 -1055 1 0.0 2.3429580783246315e+01 3.1319521301582405e+01 1.3629993488863661e+01 -4234 2 0.0 2.3058226205289767e+01 3.4368269642993312e+01 1.6024354225610168e+01 -3903 1 0.0 2.6732502322334184e+01 3.4841989155929873e+01 1.4116479895141483e+01 -6551 1 0.0 2.5042970142142611e+01 3.4578693488722507e+01 1.6043604102539678e+01 -2026 2 0.0 2.3793527995872957e+01 3.2584586975014645e+01 1.0999226247763145e+01 -3902 1 0.0 2.7948370376655305e+01 3.4534660894935094e+01 1.3203677867661028e+01 -3901 2 0.0 2.7002536625353542e+01 3.4787119448290952e+01 1.3161725223356559e+01 -562 2 0.0 2.3135935352036974e+01 3.1589668183773739e+01 1.9258471290150538e+01 -28 2 0.0 2.6926585155754065e+01 3.2212472234190216e+01 1.6873023566082097e+01 -3728 1 0.0 2.5995731683250806e+01 3.3768847737264409e+01 2.1401710687307084e+01 -448 2 0.0 2.4348058231405318e+01 3.3866402967128330e+01 2.0585770991052449e+01 -450 1 0.0 2.4123832264146689e+01 3.3091502439134544e+01 1.9958331716360618e+01 -30 1 0.0 2.7326127288098952e+01 3.2351249647912447e+01 1.7754090960610071e+01 -29 1 0.0 2.6486056579212224e+01 3.3049234786058975e+01 1.6592584297160279e+01 -449 1 0.0 2.4078618023259761e+01 3.4726521060933770e+01 2.0216092342203698e+01 -5565 1 0.0 2.7754750743556087e+01 3.2828852688356605e+01 2.0138003202140492e+01 -3727 2 0.0 2.6948123345875661e+01 3.3491971207549987e+01 2.1572077490492120e+01 -563 1 0.0 2.3592727125071995e+01 3.1242501845541877e+01 1.8481823798350081e+01 -593 1 0.0 2.5354015566043536e+01 3.1328448217536554e+01 1.7109196211018663e+01 -1087 2 0.0 2.3931329676239873e+01 3.1804858578942785e+01 2.5072604831111949e+01 -6939 1 0.0 2.3811190622371491e+01 3.3887339141653037e+01 2.2210870897930000e+01 -5413 2 0.0 2.6084435230625026e+01 3.1875735695700904e+01 2.6576777968495076e+01 -1088 1 0.0 2.3260644288706555e+01 3.1896210030747760e+01 2.5835299760290948e+01 -3045 1 0.0 2.7032907699315640e+01 3.1979204949810736e+01 2.2830342576742733e+01 -1089 1 0.0 2.4828101035550777e+01 3.1880982308123386e+01 2.5463553334256634e+01 -6938 1 0.0 2.3873517680051201e+01 3.3159297539473556e+01 2.3735608568657298e+01 -5414 1 0.0 2.6226480889731572e+01 3.2298198316567813e+01 2.7457119517562763e+01 -3729 1 0.0 2.7359824031826953e+01 3.4126468568916692e+01 2.2121755148457186e+01 -6937 2 0.0 2.3357844482025172e+01 3.3721159760407744e+01 2.3065886880334130e+01 -4345 2 0.0 2.7759776739364874e+01 3.5095750046781603e+01 2.4133096359556067e+01 -468 1 0.0 2.3062559298082128e+01 3.1634453003300280e+01 2.2243043073884969e+01 -3661 2 0.0 2.6382109200525349e+01 3.3158528362629902e+01 2.8981466129382131e+01 -5272 2 0.0 2.7040989880603309e+01 3.2799489194005254e+01 3.2575943036761643e+01 -3662 1 0.0 2.6356231548747672e+01 3.4127844439996970e+01 2.8846958445405281e+01 -3316 2 0.0 2.3924915052848796e+01 3.2856409363607675e+01 3.0702026979773663e+01 -5825 1 0.0 2.5810265537734232e+01 3.4300573249236862e+01 3.2587361524803995e+01 -5274 1 0.0 2.6761790435514335e+01 3.1836306742771370e+01 3.2379313624202439e+01 -3663 1 0.0 2.5886480809975126e+01 3.3041252204938438e+01 2.9826893348943912e+01 -3318 1 0.0 2.3819493927283634e+01 3.1917731165015155e+01 3.0480544600708303e+01 -3317 1 0.0 2.4235132613919383e+01 3.3027765630088467e+01 3.1617513067110021e+01 -5824 2 0.0 2.5197816706216127e+01 3.5022383421347911e+01 3.2814120115803547e+01 -1533 1 0.0 2.2534367478383178e+01 3.4260358318773875e+01 3.1142097445476907e+01 -2892 1 0.0 2.8130109327726448e+01 3.2162738938084935e+01 2.8862029499351831e+01 -8237 1 0.0 2.5668434350587276e+01 3.2506086421017436e+01 3.6593614496681198e+01 -998 1 0.0 2.7692085323538201e+01 3.2918254005679565e+01 3.5799489348207473e+01 -8236 2 0.0 2.6116360352172997e+01 3.3271623746840532e+01 3.7039043455904661e+01 -8238 1 0.0 2.5598564893468499e+01 3.4171554045546252e+01 3.6918331796482590e+01 -5826 1 0.0 2.4662497698559044e+01 3.4622896459435957e+01 3.3533152814535399e+01 -5273 1 0.0 2.7321915761816715e+01 3.2822997546683567e+01 3.3507355775060518e+01 -2325 1 0.0 2.2882994114979351e+01 3.3916801267964594e+01 3.8638130978448174e+01 -7326 1 0.0 2.2904746564271925e+01 3.3373146451640373e+01 4.3230484974118909e+01 -5637 1 0.0 2.6768817603300725e+01 3.2624676000350370e+01 4.4101888536464216e+01 -956 1 0.0 2.6723994335518725e+01 3.3061731826755874e+01 3.9271810241957439e+01 -7324 2 0.0 2.3014612866275087e+01 3.2678576102827797e+01 4.2542148847652527e+01 -3396 1 0.0 2.4921318539449111e+01 3.2828686245138968e+01 4.2307841116797434e+01 -3394 2 0.0 2.5893260601448091e+01 3.2967091031924944e+01 4.2510092133741637e+01 -3395 1 0.0 2.6376715361189980e+01 3.2732497212866861e+01 4.1704309210356257e+01 -955 2 0.0 2.7007009228795752e+01 3.2470801513982252e+01 3.9942543460065977e+01 -579 1 0.0 2.5147286120325273e+01 3.4984448901670213e+01 4.1327152211227713e+01 -957 1 0.0 2.7283516027445071e+01 3.1655404143989418e+01 3.9474517327517830e+01 -2324 1 0.0 2.3738630144688429e+01 3.4764679275802230e+01 3.9659405065667002e+01 -2323 2 0.0 2.3103392090184400e+01 3.4772779356810176e+01 3.8927819741853497e+01 -5791 2 0.0 2.5873309662207422e+01 3.7478452911517699e+01 1.4375471396502819e+00 -2065 2 0.0 2.4567595318129584e+01 3.6589403057367825e+01 4.2362109590089929e+00 -2067 1 0.0 2.4785709667812363e+01 3.6896156176237042e+01 3.3651205185692348e+00 -2066 1 0.0 2.4483909290628056e+01 3.5591428160081520e+01 4.1699914353765157e+00 -5792 1 0.0 2.6704631226177909e+01 3.7936945067888566e+01 1.6004585340583442e+00 -5793 1 0.0 2.5173010891025719e+01 3.8195906136414457e+01 1.4835962312397899e+00 -4067 1 0.0 2.5378049589100833e+01 3.5389883316190115e+01 1.0249408231044628e+00 -5283 1 0.0 2.6848332208197213e+01 3.8657114997682328e+01 -3.1014707856552964e-01 -2183 1 0.0 2.5955815114791903e+01 3.6610278246731973e+01 1.0147414822157069e+01 -7820 1 0.0 2.3182138395350186e+01 3.7154585601263861e+01 5.6274471548003984e+00 -6165 1 0.0 2.6126467901284173e+01 3.8864631088815649e+01 9.3319889879041416e+00 -2182 2 0.0 2.6274983888790324e+01 3.6923725972338630e+01 9.2740670928420865e+00 -7819 2 0.0 2.2766956293462513e+01 3.7567501305456105e+01 6.4278563659166172e+00 -6523 2 0.0 2.6841245489117185e+01 3.7579537403083563e+01 5.8015755289872049e+00 -2184 1 0.0 2.5708808042628590e+01 3.6548775679321189e+01 8.5702668501271280e+00 -7821 1 0.0 2.3369146771209795e+01 3.8263701247206463e+01 6.8131136908775192e+00 -3120 1 0.0 2.2904305111290409e+01 3.6093767306570186e+01 9.1806455881280264e+00 -6525 1 0.0 2.7508888166415780e+01 3.6853848429788542e+01 5.8165592876840755e+00 -3118 2 0.0 2.3409191366324642e+01 3.5284522669508135e+01 9.1509249694332411e+00 -4587 1 0.0 2.8040755269725867e+01 3.7345339921026223e+01 9.1182941223365006e+00 -6524 1 0.0 2.6017381485023915e+01 3.7160898251091595e+01 5.4798919871185365e+00 -3314 1 0.0 2.4750469518048401e+01 3.8439920908646840e+01 1.3142067151933007e+01 -3313 2 0.0 2.5330954751169486e+01 3.8220059174056352e+01 1.3909815706219158e+01 -3315 1 0.0 2.5653036070582107e+01 3.7360302779469492e+01 1.3647220341721964e+01 -5477 1 0.0 2.2838332612383496e+01 3.6423363303942196e+01 1.3132358270297580e+01 -6914 1 0.0 2.4424921171127771e+01 3.5522345445712396e+01 1.1211129910239688e+01 -6915 1 0.0 2.5549773871550155e+01 3.5719454263403577e+01 1.2370092303409184e+01 -555 1 0.0 2.3142036915278414e+01 3.8135822988339399e+01 1.1510081736763862e+01 -6913 2 0.0 2.4830297201524687e+01 3.6182767100901302e+01 1.1836631514873419e+01 -990 1 0.0 2.5431395369589914e+01 3.9078222467546063e+01 1.5990103089195831e+01 -2471 1 0.0 2.2489626645298717e+01 3.7787208289212515e+01 1.5485674155191377e+01 -554 1 0.0 2.4341327494465425e+01 3.9017118307907005e+01 1.1040089996324967e+01 -553 2 0.0 2.3676857431239274e+01 3.8974090341019277e+01 1.1727368385257614e+01 -1778 1 0.0 2.2982287853312314e+01 3.6012237654695419e+01 1.9025285126333173e+01 -6552 1 0.0 2.6154886001818344e+01 3.5463309211352914e+01 1.6707317406389489e+01 -1777 2 0.0 2.3704029545343534e+01 3.6236942647861731e+01 1.9603968176533769e+01 -6763 2 0.0 2.2830768017848797e+01 3.8210722032988599e+01 2.1671490242255043e+01 -6493 2 0.0 2.5845859073232813e+01 3.6607645988406361e+01 1.8029310567047744e+01 -6494 1 0.0 2.5721656224317979e+01 3.7485587227013369e+01 1.7523597316536137e+01 -1779 1 0.0 2.4487870376500659e+01 3.6313356273889724e+01 1.9026723892935696e+01 -6495 1 0.0 2.6592017081142192e+01 3.6789011992827284e+01 1.8648322107350570e+01 -6375 1 0.0 2.7249589044677357e+01 3.8026345550998073e+01 2.0311225376056253e+01 -6764 1 0.0 2.3351290673630825e+01 3.7681879812255019e+01 2.1026121923565498e+01 -6373 2 0.0 2.7625349810161509e+01 3.7082396114089313e+01 2.0327715888030237e+01 -8250 1 0.0 2.6748851749445045e+01 3.7923678208492326e+01 2.5382883410419193e+01 -2678 1 0.0 2.4140978051072256e+01 3.6369385090601490e+01 2.6110519967126955e+01 -2677 2 0.0 2.3166637123236718e+01 3.6522121759663634e+01 2.6259067482946605e+01 -7812 1 0.0 2.6225214775119685e+01 3.5869709343710525e+01 2.5228355836019624e+01 -7810 2 0.0 2.5791869310223703e+01 3.6353953397278438e+01 2.5990075634400910e+01 -7811 1 0.0 2.6109905913652515e+01 3.6048881404217880e+01 2.6851877606135886e+01 -2679 1 0.0 2.3171418831136037e+01 3.7341099092473065e+01 2.6708858495322914e+01 -6765 1 0.0 2.2834757826385150e+01 3.7542965974716616e+01 2.2375476235087465e+01 -8248 2 0.0 2.6946752347004740e+01 3.8917882505562275e+01 2.5432484678458330e+01 -3467 1 0.0 2.2764441226407349e+01 3.5551392813262474e+01 2.3562962570712784e+01 -3468 1 0.0 2.2717835880632908e+01 3.6708975774282131e+01 2.4486439305122609e+01 -1829 1 0.0 2.7790163074579691e+01 3.9079800710234281e+01 3.0617693493214858e+01 -4238 1 0.0 2.3456156761944978e+01 3.8062898712485328e+01 2.9490060250644941e+01 -2992 2 0.0 2.6219080873387014e+01 3.6162587481889375e+01 2.8579440548112707e+01 -2993 1 0.0 2.6906255090081995e+01 3.6812375226146138e+01 2.8834694901864697e+01 -4237 2 0.0 2.3840353753890799e+01 3.7143209279849430e+01 2.9606505770911355e+01 -4239 1 0.0 2.3230715098772475e+01 3.6599329326130579e+01 3.0183098338899178e+01 -2994 1 0.0 2.5358369985658836e+01 3.6560776116346688e+01 2.8769408261112662e+01 -5433 1 0.0 2.4425128758533663e+01 3.6335478398240596e+01 3.6335524003127588e+01 -5047 2 0.0 2.4511701299143521e+01 3.7765027378094189e+01 3.3904989581433171e+01 -5431 2 0.0 2.5246272505818776e+01 3.5801023399349347e+01 3.6072505869778155e+01 -200 1 0.0 2.4271815101233532e+01 3.8328558571512851e+01 3.6546718954524323e+01 -5432 1 0.0 2.5054290121648890e+01 3.5878096679894121e+01 3.5108753004953627e+01 -2775 1 0.0 2.6738913281180597e+01 3.6871134814219253e+01 3.6701195017495635e+01 -8411 1 0.0 2.7812604713966891e+01 3.8684141034436507e+01 3.5906281009982905e+01 -201 1 0.0 2.5520645315767414e+01 3.9087307035576522e+01 3.6104984840729770e+01 -5049 1 0.0 2.4779927984736741e+01 3.8638095163775318e+01 3.3517104716517380e+01 -2773 2 0.0 2.7696138169611725e+01 3.7093056257896023e+01 3.6723667346360486e+01 -2774 1 0.0 2.7971743609667080e+01 3.6851144713991616e+01 3.7650625579209390e+01 -1753 2 0.0 2.2824971989673436e+01 3.7118430206344819e+01 3.7422280257981498e+01 -1755 1 0.0 2.3023206321423455e+01 3.6227026661460968e+01 3.7714878203185037e+01 -5048 1 0.0 2.4833183814986921e+01 3.7135182836773829e+01 3.3211346497997425e+01 -578 1 0.0 2.4849749042905696e+01 3.6480605652324229e+01 4.1090696364240657e+01 -5281 2 0.0 2.7215264781457787e+01 3.8545212374871781e+01 4.3474813952300792e+01 -2571 1 0.0 2.4731870804033353e+01 3.8875641192673932e+01 4.1572411561914748e+01 -577 2 0.0 2.5130082887017362e+01 3.5640488735525693e+01 4.0613789403890607e+01 -2828 1 0.0 2.7023587181652985e+01 3.5996031143191203e+01 4.0126023153550435e+01 -2570 1 0.0 2.3860206112437890e+01 3.8010494138880837e+01 4.2392392591708244e+01 -5282 1 0.0 2.6445956814768419e+01 3.8347122952153441e+01 4.2952592827437982e+01 -2569 2 0.0 2.4742767184937545e+01 3.8003880846504167e+01 4.1956105252934933e+01 -2827 2 0.0 2.7853821126289635e+01 3.5852406924692616e+01 3.9544060367941000e+01 -337 2 0.0 2.5881725499247789e+01 4.1509418483471755e+01 2.4953368570449701e+00 -2336 1 0.0 2.4830747613174506e+01 4.0498780899456399e+01 4.6656912327962186e+00 -8444 1 0.0 2.7840884940639253e+01 4.2733624173907344e+01 7.9780929295900704e-01 -218 1 0.0 2.4289260937595490e+01 4.0358928173160521e+01 1.9906208827318643e+00 -339 1 0.0 2.6834405280563256e+01 4.1531007480563190e+01 2.7439394909819308e+00 -217 2 0.0 2.3965511885258575e+01 3.9491836184701178e+01 2.3147385255413928e+00 -338 1 0.0 2.5629759171646299e+01 4.2470613512367208e+01 2.3274542249726027e+00 -219 1 0.0 2.3036110501731674e+01 3.9429925369411727e+01 2.3520745044662488e+00 -2337 1 0.0 2.5279692603275183e+01 4.1934137179697167e+01 4.9572506556454394e+00 -3767 1 0.0 2.4222344418823809e+01 4.0708766337409031e+01 7.0752662245908962e+00 -3766 2 0.0 2.3837759567200870e+01 4.0202737446245003e+01 7.8651010496961398e+00 -6164 1 0.0 2.6767294536621897e+01 3.9904599085700390e+01 1.0337752772710541e+01 -3768 1 0.0 2.4682696467289801e+01 4.0123578057091102e+01 8.4751958222995611e+00 -1136 1 0.0 2.7812943246276582e+01 4.2438211778064563e+01 9.0447886820519638e+00 -1135 2 0.0 2.7089875324865812e+01 4.2193568376993952e+01 8.4862336689765421e+00 -6163 2 0.0 2.5978808216348092e+01 3.9737084643788904e+01 9.7963883721749081e+00 -8602 2 0.0 2.8044898752257890e+01 4.0247482929684040e+01 5.5047473689823487e+00 -1137 1 0.0 2.6658489124857045e+01 4.1408164563152575e+01 8.8342568530668686e+00 -1401 1 0.0 2.3667921610641397e+01 4.2841068004428486e+01 7.7970869830251068e+00 -8604 1 0.0 2.7220869887105646e+01 4.0785448962575536e+01 5.5999153691230203e+00 -2335 2 0.0 2.5095907900133088e+01 4.1074194056371667e+01 5.3731614218950243e+00 -8603 1 0.0 2.7665219441140092e+01 3.9331896433609849e+01 5.4857223092432594e+00 -5360 1 0.0 2.8025277003474681e+01 4.2052868604846054e+01 1.1560005583229191e+01 -5058 1 0.0 2.7860727419686299e+01 4.0174126288390298e+01 1.2989134341793905e+01 -2301 1 0.0 2.2638873963766834e+01 4.1039914595340463e+01 1.2079289457532607e+01 -6931 2 0.0 2.6282253230690543e+01 4.2692502438751788e+01 1.4384997381483641e+01 -5056 2 0.0 2.7689176844412710e+01 3.9933847935628371e+01 1.3935134059734795e+01 -5057 1 0.0 2.7065838769012487e+01 3.9210364891546014e+01 1.3819380938839890e+01 -6932 1 0.0 2.6607637284995985e+01 4.1778551718300101e+01 1.4294160255959833e+01 -6933 1 0.0 2.6382578782272692e+01 4.2847513349174946e+01 1.5378829126074072e+01 -7503 1 0.0 2.4622999269130457e+01 4.2876959216327975e+01 1.4037440131045994e+01 -2652 1 0.0 2.6018261606745408e+01 4.1438367716135581e+01 1.9134939260317125e+01 -7293 1 0.0 2.3691890508689927e+01 4.0527635051826707e+01 1.7317966139574370e+01 -612 1 0.0 2.7352602607075795e+01 4.0493447909077972e+01 2.0846689114835716e+01 -611 1 0.0 2.6076840323283520e+01 3.9855065540092973e+01 2.1145385604617363e+01 -7291 2 0.0 2.3248958443701131e+01 4.1330079768185648e+01 1.7681368082994318e+01 -610 2 0.0 2.6717016997948331e+01 3.9910365878835840e+01 2.0402305059129596e+01 -7292 1 0.0 2.3974931811892954e+01 4.1948020033124756e+01 1.7923769876632765e+01 -989 1 0.0 2.6489103896886537e+01 3.9429693254280252e+01 1.7000116793175966e+01 -2650 2 0.0 2.5784976904522647e+01 4.2341064327517763e+01 1.8889147268495158e+01 -7107 1 0.0 2.6746296383843600e+01 4.3026336823202278e+01 1.7606271303459632e+01 -7106 1 0.0 2.8009062880008543e+01 4.2754225897483813e+01 1.6875904954062758e+01 -988 2 0.0 2.5556899280177635e+01 3.9312324068848547e+01 1.6913619907049565e+01 -2651 1 0.0 2.5687369337348507e+01 4.2822064963492878e+01 1.9723592309495029e+01 -7982 1 0.0 2.5195554541304670e+01 4.2345439452482950e+01 2.2000740036135031e+01 -4063 2 0.0 2.7544886139893720e+01 4.0816117808889196e+01 2.3145095706559111e+01 -7061 1 0.0 2.4159753659345011e+01 4.0658098401775916e+01 2.3409903978493148e+01 -4473 1 0.0 2.2807724932082646e+01 4.0397733252913198e+01 2.5509153115190461e+01 -4064 1 0.0 2.7056066204337682e+01 4.0179068476929530e+01 2.3617293955624316e+01 -1097 1 0.0 2.7472234932489503e+01 4.2789740266910627e+01 2.3650218474220612e+01 -5816 1 0.0 2.4287230702923303e+01 4.0272582970617968e+01 2.6862924309416510e+01 -5815 2 0.0 2.4468638901142551e+01 4.0512966090779443e+01 2.5953401360733903e+01 -5817 1 0.0 2.5239817302627152e+01 4.0065005039130511e+01 2.5702930649804411e+01 -8249 1 0.0 2.7521440925083599e+01 3.9140238641281243e+01 2.6176858622652023e+01 -8288 1 0.0 2.4339261640847138e+01 4.2775242732829540e+01 2.5278640678817133e+01 -7060 2 0.0 2.4624381136434241e+01 4.0277686590047281e+01 2.2692674620736621e+01 -7062 1 0.0 2.3921381921574302e+01 3.9715024946256023e+01 2.2287813049005390e+01 -668 1 0.0 2.4677684875023985e+01 4.0046866716970456e+01 2.9468362345645591e+01 -1512 1 0.0 2.6612436296526646e+01 4.0979585845275551e+01 3.0447264908536820e+01 -669 1 0.0 2.3492208913821873e+01 4.1029665038938425e+01 2.9120724782953282e+01 -667 2 0.0 2.3897740794940365e+01 4.0164608983202861e+01 2.8898556556448611e+01 -1510 2 0.0 2.6110631343721955e+01 4.0214606430712202e+01 3.0818649774134144e+01 -1511 1 0.0 2.5928062144767097e+01 4.0375976034183111e+01 3.1771316504406659e+01 -1159 2 0.0 2.2923346867909114e+01 4.2960246620102581e+01 2.8848454761997004e+01 -1894 2 0.0 2.7953082319342332e+01 4.1850637958839876e+01 2.9674177837578242e+01 -4734 1 0.0 2.4794820150532299e+01 4.0890966480332814e+01 3.4542542119927802e+01 -1792 2 0.0 2.3356623497874672e+01 4.1887033027298010e+01 3.5443130484708206e+01 -4453 2 0.0 2.6529679249305854e+01 4.2772502908981970e+01 3.6448895323863880e+01 -1793 1 0.0 2.3500305847966725e+01 4.1239274566916805e+01 3.6151322472543271e+01 -8410 2 0.0 2.7457393946346460e+01 3.9602058077959150e+01 3.5661955226476863e+01 -4673 1 0.0 2.4771346980841951e+01 4.0273336417730981e+01 3.8349950527011998e+01 -4732 2 0.0 2.5545932494069287e+01 4.0815134511191786e+01 3.3903831015842272e+01 -4733 1 0.0 2.6224606856352207e+01 4.0359194233309324e+01 3.4463489595132415e+01 -4455 1 0.0 2.5852994615717019e+01 4.2273679058058995e+01 3.5965224800370692e+01 -199 2 0.0 2.4737516148685987e+01 3.9156360986008565e+01 3.6683754797418757e+01 -8412 1 0.0 2.8047635905006651e+01 3.9990133726694722e+01 3.5081471949916889e+01 -4672 2 0.0 2.5029001396852728e+01 4.0828176724813460e+01 3.9109902968280068e+01 -226 2 0.0 2.4168707609958677e+01 4.3006900266701749e+01 4.1756878719981231e+01 -4674 1 0.0 2.4289866807307600e+01 4.0608644443683261e+01 3.9699949539270762e+01 -2999 1 0.0 2.3093614988961846e+01 4.1626433695172970e+01 4.2705769999141353e+01 -3098 1 0.0 2.7049851457493649e+01 4.1738315522187811e+01 3.9693120508251695e+01 -2998 2 0.0 2.2551020238177664e+01 4.1108254683280997e+01 4.3277820753811241e+01 -3097 2 0.0 2.7241760092990827e+01 4.2691007912538517e+01 3.9615412704341338e+01 -3099 1 0.0 2.7214357157815932e+01 4.3065313804140843e+01 4.0534540473526008e+01 -3000 1 0.0 2.2716425240810647e+01 4.1509001521688134e+01 4.4166923844786183e+01 -3431 1 0.0 2.4848460453541406e+01 4.2943500621904597e+01 3.9097198016976776e+01 -3872 1 0.0 2.6351611912450981e+01 4.5173343226087859e+01 2.5462086090192106e+00 -8552 1 0.0 2.5634413005064253e+01 4.5382737871507160e+01 5.0920749980112145e-01 -4432 2 0.0 2.7071961438376768e+01 4.6920382509857376e+01 3.2207586689633652e+00 -3871 2 0.0 2.5777079687588699e+01 4.4527949535578209e+01 2.1208025025952955e+00 -6068 1 0.0 2.2476522588075554e+01 4.5601620663065610e+01 1.2150927612853231e+00 -3873 1 0.0 2.4873045716873875e+01 4.4769719966013426e+01 2.4508682506393136e+00 -4433 1 0.0 2.7701378258484727e+01 4.6529971403951571e+01 3.8742122385235476e+00 -4899 1 0.0 2.3302113695271988e+01 4.5435734529391546e+01 4.1793557866571787e+00 -4897 2 0.0 2.3019247198072627e+01 4.5440478206771175e+01 3.2289880485651707e+00 -8551 2 0.0 2.5372099181456374e+01 4.5854753927152551e+01 -3.0501125847883487e-01 -7332 1 0.0 2.6952474982551383e+01 4.4159880447703024e+01 5.2552750183646273e+00 -3214 2 0.0 2.5852460964170874e+01 4.5667609496019310e+01 8.2163569996599382e+00 -7330 2 0.0 2.6361814243442478e+01 4.3521460866321341e+01 5.6732880259023997e+00 -1399 2 0.0 2.3024516941772895e+01 4.3506781213442629e+01 7.6705951347579617e+00 -4826 1 0.0 2.4781823327277586e+01 4.5071264815248782e+01 5.6224940730836623e+00 -4825 2 0.0 2.3922573838968482e+01 4.5493997959902032e+01 5.7479936436219647e+00 -6102 1 0.0 2.2702120032326249e+01 4.4426721772758924e+01 9.0629006220651078e+00 -6100 2 0.0 2.2577890969314488e+01 4.5085898698003867e+01 9.8331294733031172e+00 -3216 1 0.0 2.5532710375904504e+01 4.5102934068798156e+01 8.9474769850895886e+00 -3215 1 0.0 2.6738074260195702e+01 4.5365599964340376e+01 7.9345354464684323e+00 -4827 1 0.0 2.3546509414822918e+01 4.4903036580120308e+01 6.3703443888645683e+00 -7331 1 0.0 2.6657086588351014e+01 4.3435617187251026e+01 6.6321557653379335e+00 -4093 2 0.0 2.5165035429343721e+01 4.4736534746801759e+01 1.1117383611083087e+01 -4094 1 0.0 2.4214526034760002e+01 4.4916843400421804e+01 1.0940531728537309e+01 -7501 2 0.0 2.3844733621819294e+01 4.3427652348639505e+01 1.3706324900805168e+01 -4095 1 0.0 2.5070364899607313e+01 4.3858969486303181e+01 1.1512776865826108e+01 -2272 2 0.0 2.6339592422768913e+01 4.6582912127715403e+01 1.3100854497513984e+01 -6422 1 0.0 2.7320466320038495e+01 4.5206859357781717e+01 1.6273222861172410e+01 -2273 1 0.0 2.5968370353828035e+01 4.5819531970372203e+01 1.2485317539509571e+01 -6423 1 0.0 2.7151181308965484e+01 4.6095473418079870e+01 1.5041493764480158e+01 -6421 2 0.0 2.7599321427944805e+01 4.6025405608046484e+01 1.5916413345927449e+01 -6725 1 0.0 2.3597167816948712e+01 4.5067792141697609e+01 1.5556146695614871e+01 -3199 2 0.0 2.7820175200716552e+01 4.3511321065040562e+01 1.2427562955339583e+01 -3200 1 0.0 2.7408861643691413e+01 4.3353012993679883e+01 1.3276069970027716e+01 -7502 1 0.0 2.3098571381377397e+01 4.3251351725571062e+01 1.4273195715910926e+01 -6724 2 0.0 2.3101148856961721e+01 4.5541137830485496e+01 1.6303978842896015e+01 -7491 1 0.0 2.3908068109877107e+01 4.4896689646864104e+01 2.1540239433034614e+01 -7489 2 0.0 2.3598012756946993e+01 4.5613454185287658e+01 2.0867517544229120e+01 -6726 1 0.0 2.3627635418116970e+01 4.5639713138661264e+01 1.7057477873235435e+01 -7105 2 0.0 2.7257492758836705e+01 4.3310270124528643e+01 1.6812260793184855e+01 -918 1 0.0 2.4731881148505856e+01 4.5610708125630374e+01 1.9221259871289170e+01 -917 1 0.0 2.6154986758775244e+01 4.5935839467782728e+01 1.8620811123893557e+01 -916 2 0.0 2.5326433077834878e+01 4.5461488476200600e+01 1.8477801567186937e+01 -7490 1 0.0 2.2700179522576942e+01 4.5310337123320437e+01 2.0592465315787006e+01 -7981 2 0.0 2.5304239042332966e+01 4.3330518113120036e+01 2.1931666226068934e+01 -8289 1 0.0 2.4837040720631457e+01 4.4044271628492645e+01 2.6058809229263343e+01 -2201 1 0.0 2.2739387292047049e+01 4.4097450417808020e+01 2.4615637569223917e+01 -1096 2 0.0 2.7396056808877045e+01 4.3606187850947137e+01 2.4183138100526030e+01 -8287 2 0.0 2.4694402022424235e+01 4.3722453028867662e+01 2.5150310322013254e+01 -7983 1 0.0 2.5964721164828248e+01 4.3509421771654885e+01 2.2591434287076833e+01 -1098 1 0.0 2.6702863122305310e+01 4.3358425317292678e+01 2.4871321167980803e+01 -3112 2 0.0 2.7851757147133171e+01 4.4850539855716342e+01 2.9064649092431047e+01 -3266 1 0.0 2.6394872216062577e+01 4.5132622640095256e+01 2.8086462058514851e+01 -3265 2 0.0 2.5511550264202974e+01 4.5324718758704662e+01 2.7673004942506036e+01 -6824 1 0.0 2.4691532491689600e+01 4.6864187601113919e+01 3.1604868037439573e+01 -6823 2 0.0 2.4067621991876496e+01 4.6113100393568587e+01 3.1556629281583238e+01 -3113 1 0.0 2.8119435056897622e+01 4.3900439701554468e+01 2.9144300276992151e+01 -3267 1 0.0 2.4969404769466006e+01 4.5787142355700844e+01 2.8356564270018122e+01 -1161 1 0.0 2.3676958653199659e+01 4.3276756022829744e+01 2.8334151150893341e+01 -6825 1 0.0 2.4486014878767502e+01 4.5273602931242820e+01 3.1740208205716858e+01 -1322 1 0.0 2.3694472668419699e+01 4.6959290478931869e+01 2.9825319190568806e+01 -3874 2 0.0 2.6840022634968602e+01 4.5457382921595880e+01 3.3123639499548048e+01 -3876 1 0.0 2.7289538210331219e+01 4.4702276582390887e+01 3.3544749008847788e+01 -4454 1 0.0 2.6102659652423483e+01 4.3535403340287807e+01 3.6819795578717361e+01 -3889 2 0.0 2.5507010355884486e+01 4.5718884647779902e+01 3.7606991036774204e+01 -3891 1 0.0 2.6447382913194790e+01 4.6050069013462270e+01 3.7673747734188240e+01 -3890 1 0.0 2.5226777668761986e+01 4.6013544733470169e+01 3.6729155700162025e+01 -3875 1 0.0 2.6200234991774895e+01 4.5856342304230907e+01 3.3760124192904996e+01 -6437 1 0.0 2.3973779729133721e+01 4.5908255505139842e+01 3.4786384861402297e+01 -6962 1 0.0 2.3020944617258067e+01 4.4026119825992247e+01 3.5286656550293472e+01 -6436 2 0.0 2.4868334696841117e+01 4.6350390113836134e+01 3.4999319955543527e+01 -4196 1 0.0 2.7915756870415375e+01 4.3350251227487192e+01 3.5585992055462114e+01 -6150 1 0.0 2.7985235786241908e+01 4.6966020524951432e+01 3.4570370201324536e+01 -3432 1 0.0 2.4523953889425130e+01 4.4365255782083793e+01 3.8704011645428295e+01 -8639 1 0.0 2.7357319073518397e+01 4.3416740777938095e+01 4.3187031363371759e+01 -8638 2 0.0 2.7000116745300090e+01 4.3770705500500839e+01 4.2329440670143654e+01 -8640 1 0.0 2.7073324468902886e+01 4.4739829436246502e+01 4.2511072857313238e+01 -8494 2 0.0 2.2519418129973630e+01 4.5216250317479911e+01 4.2471946670231731e+01 -3430 2 0.0 2.4174944056159891e+01 4.3633997689529807e+01 3.9185131776683392e+01 -8495 1 0.0 2.3001713512129367e+01 4.4341212673949897e+01 4.2275679486383865e+01 -8553 1 0.0 2.4926578099223853e+01 4.5169248657407685e+01 4.3775482178189947e+01 -7833 1 0.0 2.6884411986682665e+01 4.6816227433168713e+01 4.3777513011390099e+01 -228 1 0.0 2.5105411801447911e+01 4.3082181850120207e+01 4.1901767672552566e+01 -7831 2 0.0 2.7680221159937329e+01 4.6658074542400414e+01 4.3215137369775178e+01 -227 1 0.0 2.4031640913319237e+01 4.3412709137740251e+01 4.0838052365581092e+01 -2210 1 0.0 3.0211108008803144e+01 1.1570516808740567e+00 1.9619086335972487e+00 -6386 1 0.0 3.2689078292129459e+01 1.4779725580323626e+00 3.0212249771290112e-01 -2211 1 0.0 3.0343655999879594e+01 9.4019793095870552e-02 9.7743000124983448e-01 -6074 1 0.0 3.1152555989038913e+01 3.8452678721444011e-01 4.7421851799156913e+00 -3535 2 0.0 2.9665570141449297e+01 1.5605203053729377e+00 3.8047328269148091e+00 -3536 1 0.0 2.9674947578890009e+01 2.4960059546837408e+00 4.1395072995090656e+00 -2209 2 0.0 3.0574236985094949e+01 1.0480474788480412e+00 1.1037519429323939e+00 -6073 2 0.0 3.1845373281975007e+01 -2.7279813385811424e-01 4.9640625900001751e+00 -3537 1 0.0 2.8689020042976683e+01 1.3440280806578710e+00 3.9590935657451922e+00 -498 1 0.0 2.9404113136234354e+01 1.7405066948075474e+00 -2.2769512105252734e-01 -8309 1 0.0 3.0330255722988934e+01 6.4891507400575266e-01 1.0443105126242317e+01 -6129 1 0.0 3.1742261136243258e+01 7.1061802138963759e-01 7.7045394730408816e+00 -6001 2 0.0 3.0175214347942273e+01 1.5032286492850675e+00 7.3853710827786019e+00 -6127 2 0.0 3.2446053905081627e+01 6.7283959644284852e-02 7.8482910149262626e+00 -8308 2 0.0 2.9871041442204646e+01 1.5516978503377277e+00 1.0271645123630220e+01 -6003 1 0.0 3.0087291440129139e+01 1.8373921816521070e+00 8.2764346331995124e+00 -6002 1 0.0 3.0229398577138117e+01 2.3847570717096600e+00 6.8510612731578622e+00 -6012 1 0.0 2.9157892856384411e+01 -3.3377000779663507e-01 7.5867035929813573e+00 -6128 1 0.0 3.2450836327464579e+01 -3.0828917370281922e-01 6.9335842782272969e+00 -3542 1 0.0 3.0638819843072248e+01 3.2293723950788658e+00 1.0369451055296592e+01 -8625 1 0.0 2.9835268458977932e+01 2.6131711531796800e+00 1.4388401758532193e+01 -8623 2 0.0 2.8916013082123008e+01 2.7588343045407107e+00 1.4091189939975777e+01 -5779 2 0.0 3.2739827000253470e+01 2.2088670838015649e+00 1.5413017906630465e+01 -7696 2 0.0 3.2970311073730002e+01 2.4554943961784470e-01 1.3162999819326435e+01 -8624 1 0.0 2.8625155622859445e+01 2.0643478902610632e+00 1.3477299946778430e+01 -5780 1 0.0 3.1827856290948120e+01 1.9551080563088266e+00 1.5728511999379737e+01 -5781 1 0.0 3.2896762257375435e+01 1.5065992931332057e+00 1.4707967527106254e+01 -7697 1 0.0 3.2685623325872783e+01 7.3803090105310498e-02 1.2181076062398926e+01 -4863 1 0.0 2.8539057970157032e+01 3.4468738412393853e+00 1.5666565536722477e+01 -6598 2 0.0 3.0176950899177609e+01 -2.9651492828228371e-01 1.5211134010722505e+01 -6600 1 0.0 3.0061956268817784e+01 -1.7114819548124591e-01 1.4230823509365109e+01 -8310 1 0.0 2.9083113594018489e+01 1.4572982677662942e+00 1.0851786791747642e+01 -7889 1 0.0 3.2918325324655662e+01 1.0005615881488656e+00 1.8971157567458985e+01 -5611 2 0.0 3.2219075113707703e+01 1.8083277271649632e+00 2.0604107894420551e+01 -5612 1 0.0 3.1948700864931212e+01 2.6953762244386437e+00 2.0539693342880078e+01 -3185 1 0.0 2.9595793456797956e+01 2.6962087284614555e-01 2.1567275708051000e+01 -5613 1 0.0 3.1417295563065409e+01 1.3202966188777632e+00 2.0825379296569462e+01 -7888 2 0.0 3.3754885314387295e+01 6.9461050713947214e-01 1.8529272734635960e+01 -7890 1 0.0 3.3676078998223389e+01 1.0085221780201099e+00 1.7592788895440012e+01 -7356 1 0.0 3.2312610559182296e+01 2.4536713588157264e+00 2.4597773859418385e+01 -7354 2 0.0 3.1611994666773416e+01 2.6682955579789418e+00 2.5252199587033029e+01 -3640 2 0.0 3.3249790359301286e+01 1.8359283616066651e+00 2.3408810563189551e+01 -6886 2 0.0 2.9782586503586970e+01 3.0882227979307475e-01 2.5822490322265079e+01 -7355 1 0.0 3.0884340682717777e+01 2.0012379345102262e+00 2.5046846608932206e+01 -3642 1 0.0 3.2816615269724259e+01 1.7170101204437227e+00 2.2521138724824848e+01 -7316 1 0.0 3.1634867342143611e+01 2.9830285184681911e+00 2.6845204111018681e+01 -8085 1 0.0 2.9109239137700410e+01 2.7493262954521733e+00 2.4522145140482955e+01 -6887 1 0.0 2.8824475248142420e+01 5.9091693085446895e-01 2.5756045549348993e+01 -6935 1 0.0 3.3659544221217388e+01 2.9230855544535497e+00 2.7361762888756036e+01 -8083 2 0.0 2.9132637993318014e+01 2.8432791037543144e+00 2.3604913009160750e+01 -3641 1 0.0 3.3659233362661034e+01 9.6241394825325899e-01 2.3660127517782534e+01 -7208 1 0.0 2.8249785224550877e+01 1.9706902622775768e+00 2.7362528071331582e+01 -8084 1 0.0 2.9756775790631401e+01 3.5119248430626953e+00 2.3477424049636170e+01 -5448 1 0.0 2.9795327322711550e+01 2.1072789251603901e+00 3.2998481140241623e+01 -7317 1 0.0 3.1623118648581169e+01 2.2797627868098633e+00 2.8172123080653162e+01 -4580 1 0.0 3.3000864617793653e+01 9.7500978413351924e-01 3.0331817149193547e+01 -2461 2 0.0 3.2774035901681103e+01 1.5707325377000689e+00 3.2177107475172903e+01 -5447 1 0.0 2.9450893571804965e+01 1.2835092556373595e+00 3.1742684510335177e+01 -2462 1 0.0 3.1817970033384796e+01 1.8532028589823186e+00 3.2068452051728087e+01 -5446 2 0.0 3.0049365244659342e+01 1.9847302284657391e+00 3.2098174000960782e+01 -2163 1 0.0 2.9037775805004973e+01 4.5321295489538072e-01 2.9151757889324646e+01 -4579 2 0.0 3.3172272534850258e+01 2.9729923209961384e-01 2.9637119636918545e+01 -2463 1 0.0 3.3312211690119746e+01 2.2734822440501747e+00 3.1772952796203658e+01 -4581 1 0.0 3.2252575588922994e+01 -3.9355753643659341e-02 2.9407529174097018e+01 -7315 2 0.0 3.1896097832229039e+01 3.1751134486476218e+00 2.7799612689560650e+01 -2161 2 0.0 2.8627459653455102e+01 1.2895911383949019e+00 2.9061893754583100e+01 -381 1 0.0 3.0144150997280555e+01 3.5686011466460634e+00 3.1559759619289146e+01 -4043 1 0.0 3.0301858081079995e+01 -2.0810988516285289e-01 2.7595133207042341e+01 -5740 2 0.0 2.8684921869368697e+01 -3.3841623877907273e-01 3.7649893956825380e+01 -3797 1 0.0 2.9618899913789015e+01 2.9729888473194936e+00 3.5542080094468346e+01 -4050 1 0.0 3.2667004520502310e+01 7.2541279796270763e-01 3.3915123982668533e+01 -2395 2 0.0 3.1512912280120165e+01 8.3432256946264416e-01 3.6778580250986820e+01 -2397 1 0.0 3.1895362741608025e+01 1.4453916282863832e+00 3.7486222204190540e+01 -5742 1 0.0 2.8371086368481524e+01 2.5389686889918162e-01 3.8318181853278446e+01 -1948 2 0.0 3.2947340339981615e+01 2.7859770410301525e+00 3.7937844096490593e+01 -3798 1 0.0 3.1135984498081015e+01 2.8033363699650682e+00 3.5589082625219163e+01 -2396 1 0.0 3.0587576645155000e+01 5.3461195982222631e-01 3.7097841415072267e+01 -1949 1 0.0 3.3229834610409476e+01 3.2564462816880946e+00 3.7142931114394301e+01 -6148 2 0.0 2.8201621933011097e+01 5.1436888283562265e-01 3.4738035606146440e+01 -4049 1 0.0 3.2359224205235762e+01 3.2684257146574081e-03 3.5266413312343843e+01 -6149 1 0.0 2.8353441027426442e+01 5.3133011864025959e-01 3.5695530146593200e+01 -3796 2 0.0 3.0399305865332657e+01 3.1147118555303432e+00 3.4980621994412630e+01 -4048 2 0.0 3.2887018963999211e+01 -6.5708114299768305e-02 3.4435569204396216e+01 -1950 1 0.0 3.2477574403932799e+01 3.4032171057719380e+00 3.8603991238501692e+01 -3309 1 0.0 3.0479140737432086e+01 3.3366346118758918e+00 4.0823958719088523e+01 -8026 2 0.0 3.2399635501878898e+01 7.6141895100925394e-01 4.1036682661678157e+01 -3308 1 0.0 3.1180626500612917e+01 2.0672166817909297e+00 4.1252113131440254e+01 -497 1 0.0 2.9271318469920022e+01 2.1870114432313299e+00 4.2933192440776295e+01 -8027 1 0.0 3.3083808947540625e+01 7.7231456513384544e-01 4.1734271216461053e+01 -3307 2 0.0 3.0295449864188964e+01 2.5440025905835730e+00 4.1336761281459829e+01 -496 2 0.0 2.8752222018807053e+01 2.0153153293134896e+00 4.3757124378972861e+01 -6077 1 0.0 2.8861652601563780e+01 1.6884972526502540e+00 4.0277762233778546e+01 -8028 1 0.0 3.1896627153341164e+01 -7.9716498420852155e-02 4.1203584004359982e+01 -6385 2 0.0 3.3302662909314236e+01 1.0777037414354729e+00 4.4305576787015013e+01 -1151 1 0.0 2.9588549807970530e+01 6.7395694783972573e+00 4.4519393335225130e+00 -1150 2 0.0 2.9579928218795089e+01 5.9768102476785474e+00 3.8362618467613361e+00 -2791 2 0.0 3.3629168942078934e+01 5.2151383544748064e+00 -3.0281590180508966e-02 -1152 1 0.0 2.9629825895398373e+01 5.1493398338535732e+00 4.4594821956773734e+00 -1885 2 0.0 3.0515162278100902e+01 5.9025280569975607e+00 1.1845067398920581e+00 -8077 2 0.0 3.2865400944449746e+01 4.4012391874102788e+00 3.7814624100324163e+00 -1886 1 0.0 3.1426566531130216e+01 5.5355400084969624e+00 1.0124390909690457e+00 -1887 1 0.0 3.0242549065672140e+01 5.9165365181966623e+00 2.1238496647079161e+00 -8078 1 0.0 3.3232099687248891e+01 5.2588303151496643e+00 3.5025075179052632e+00 -2792 1 0.0 3.3504270107756298e+01 6.0019327769811399e+00 5.3976432287646825e-01 -4083 1 0.0 2.8934145005445622e+01 5.3653365090702225e+00 1.7381046015961582e-01 -8079 1 0.0 3.3553278953968622e+01 3.7898795045117772e+00 3.5313723507492636e+00 -6024 1 0.0 3.1489971311369196e+01 4.0234511803896291e+00 5.1878977127144674e+00 -3541 2 0.0 3.1271119032396197e+01 3.9689512618170042e+00 1.0466572909800718e+01 -3543 1 0.0 3.0947075205939715e+01 4.6050818270276226e+00 9.7697131928916825e+00 -986 1 0.0 2.9524537378710985e+01 5.3630692366492880e+00 8.4547428894196965e+00 -987 1 0.0 3.0585989841950276e+01 6.4811629712546308e+00 8.2806326238627985e+00 -6023 1 0.0 3.0743002741421392e+01 4.4371626933647956e+00 6.5311938823564608e+00 -985 2 0.0 3.0514099083439948e+01 5.5028291702100205e+00 8.2663493241577815e+00 -6022 2 0.0 3.0602400126652345e+01 4.0268304756453794e+00 5.6323490585253495e+00 -5842 2 0.0 3.3789274924266060e+01 7.5383154707518338e+00 6.8824906166738522e+00 -8037 1 0.0 3.3192765001905649e+01 4.1549297430411176e+00 1.0834881867383555e+01 -2159 1 0.0 3.2152689542196946e+01 5.3612573461240061e+00 1.3973870182171048e+01 -6849 1 0.0 3.1362435547337611e+01 4.8489431257000417e+00 1.1812303754374634e+01 -4533 1 0.0 2.8675602229662548e+01 4.6890480971937576e+00 1.3160591725918330e+01 -6847 2 0.0 3.1243623514644941e+01 5.4893574050950775e+00 1.2586463701938873e+01 -687 1 0.0 3.2154503031725589e+01 7.2543698772397125e+00 1.1666388600230789e+01 -6848 1 0.0 3.0321653214978294e+01 5.8884383418006321e+00 1.2536336785625293e+01 -4531 2 0.0 2.8239006285195725e+01 5.5389631076169579e+00 1.2935772191849980e+01 -2158 2 0.0 3.2911551766132341e+01 5.0472059236134719e+00 1.4645265304267742e+01 -3026 1 0.0 3.1476462758541466e+01 5.2232574003586949e+00 1.6337356740912767e+01 -2160 1 0.0 3.2919820421945623e+01 4.0673200473525641e+00 1.4645925118893281e+01 -4861 2 0.0 2.8328675589358074e+01 4.0661405162903161e+00 1.6382696125867366e+01 -1918 2 0.0 3.1727597472023447e+01 4.2137310954101794e+00 1.9546908109463619e+01 -1921 2 0.0 3.3548743689337037e+01 5.8044982782029306e+00 2.0808335476737142e+01 -1920 1 0.0 3.2319919142218815e+01 4.8869417468725285e+00 1.9971469302529336e+01 -3892 2 0.0 2.8833157754931694e+01 5.2284127360643398e+00 1.9784096284090857e+01 -1919 1 0.0 3.1672669118936739e+01 4.4499639656799159e+00 1.8594659587716190e+01 -3894 1 0.0 2.9809935495895601e+01 5.0899569027192237e+00 1.9768674307119259e+01 -3025 2 0.0 3.0820936727093869e+01 5.3503078608102310e+00 1.7011596387234015e+01 -3494 1 0.0 3.0819065071634014e+01 6.9535752299527793e+00 1.7950213096102974e+01 -1923 1 0.0 3.3581249955822315e+01 6.7776986321517976e+00 2.0935154557176599e+01 -1025 1 0.0 3.2650287529373728e+01 7.3869595837243800e+00 1.7643239697940839e+01 -6391 2 0.0 3.0539702009746119e+01 7.3654655359601060e+00 2.1204643501215124e+01 -1024 2 0.0 3.3498417868081162e+01 7.3352513803308046e+00 1.7238308611258422e+01 -6779 1 0.0 2.8337243983820017e+01 5.8245811701213537e+00 2.1226148317883577e+01 -3893 1 0.0 2.8341780056720982e+01 4.5839952741348426e+00 1.9295397127486019e+01 -3027 1 0.0 2.9998791175341371e+01 4.9554404786522150e+00 1.6736346138130436e+01 -1026 1 0.0 3.3683233933738421e+01 6.4022678826067239e+00 1.6977715142985602e+01 -3495 1 0.0 3.0934360479046497e+01 7.2435309151788028e+00 1.9378862412541238e+01 -7237 2 0.0 3.2296589584826521e+01 6.8089032553402262e+00 2.4768591935728363e+01 -7238 1 0.0 3.1944168968898403e+01 6.0526368426710064e+00 2.4164832966376228e+01 -7239 1 0.0 3.3063290976254351e+01 6.4389542210196282e+00 2.5328027763217559e+01 -4584 1 0.0 3.0385841981566248e+01 7.0746353031526628e+00 2.7288944719547974e+01 -3937 2 0.0 3.1256082193103119e+01 5.0720536864165338e+00 2.2909872468935230e+01 -3938 1 0.0 3.1048220461448526e+01 5.7856703434888015e+00 2.2246647466825607e+01 -4583 1 0.0 3.1027843254069001e+01 7.4675958000114591e+00 2.5926206914025350e+01 -5951 1 0.0 2.8283910981670303e+01 7.1479166076027107e+00 2.3604593573794439e+01 -3939 1 0.0 3.2034253065512608e+01 4.6408732137829327e+00 2.2564755212047842e+01 -5952 1 0.0 2.8807090760909706e+01 7.4739159266119284e+00 2.5140497921797785e+01 -4127 1 0.0 3.2479819288519373e+01 7.1484707089038215e+00 3.0761875357951531e+01 -5989 2 0.0 3.0068844434100615e+01 5.3792147202450140e+00 2.8468782942149833e+01 -3137 1 0.0 3.0685232142940361e+01 5.2985754491639412e+00 3.2553309566211766e+01 -379 2 0.0 3.0118499406206876e+01 4.5053451054671712e+00 3.1294340240262375e+01 -380 1 0.0 3.0092029201465962e+01 4.6702083587291456e+00 3.0338617814740171e+01 -5991 1 0.0 2.9151961229763973e+01 5.2982626581461547e+00 2.8137015349738117e+01 -7152 1 0.0 3.3068494603108860e+01 6.5829469947202384e+00 3.2912940683409232e+01 -5990 1 0.0 3.0571734482675978e+01 4.5583822057056276e+00 2.8187154095945644e+01 -7150 2 0.0 3.3711760042148526e+01 6.4696374772103074e+00 3.2244000640659849e+01 -5640 1 0.0 2.8310375591067967e+01 7.2944166801846624e+00 3.1556686553169090e+01 -5450 1 0.0 3.3738740541785148e+01 4.7988939961528772e+00 3.5641899302735979e+01 -1443 1 0.0 2.9849079794023833e+01 6.2454814903325140e+00 3.7324951715138667e+01 -1441 2 0.0 2.9684911862470422e+01 6.4035028730854195e+00 3.8299252324598243e+01 -5449 2 0.0 3.3219018721835972e+01 4.0282396859067813e+00 3.5367093549139653e+01 -1978 2 0.0 2.9827917865247688e+01 7.0817375393016073e+00 3.5551872749555585e+01 -3136 2 0.0 3.1096533319983376e+01 5.4335560355807395e+00 3.3530488719897548e+01 -1980 1 0.0 3.0383843333443789e+01 6.5537971032518980e+00 3.4937347956945786e+01 -5451 1 0.0 3.2456259232557649e+01 4.3734011344595958e+00 3.4834950993921922e+01 -3138 1 0.0 3.0728688717065186e+01 4.6062561678604155e+00 3.3986735540494237e+01 -1442 1 0.0 2.9841470394387283e+01 7.3667998613373378e+00 3.8444041757557102e+01 -3488 1 0.0 3.1866674005352330e+01 5.1332712728572094e+00 4.0526808521201318e+01 -2793 1 0.0 3.3242070190167233e+01 5.3532493063864566e+00 4.3743953759180144e+01 -3921 1 0.0 2.8383653489392543e+01 6.4163450779821929e+00 4.2881234981773375e+01 -3487 2 0.0 3.1418820303214126e+01 4.7322375484439503e+00 3.9730022431597845e+01 -4294 2 0.0 3.3172587744247366e+01 6.0201547619575555e+00 4.1701908915734322e+01 -4296 1 0.0 3.2892211016273791e+01 7.0166931556831429e+00 4.1662640527023839e+01 -4082 1 0.0 2.8527915567018532e+01 4.1405359538245508e+00 4.3963588902569455e+01 -3489 1 0.0 3.0874657540705496e+01 5.4553943177386461e+00 3.9323321878951859e+01 -3919 2 0.0 2.8416256835570696e+01 6.9382321242572189e+00 4.2062524176276341e+01 -4081 2 0.0 2.8295540796367398e+01 5.0655481128991910e+00 4.4226221999330036e+01 -1738 2 0.0 2.9159313788740658e+01 8.4459959085684311e+00 7.2165971997246969e-01 -5479 2 0.0 3.0637693889071816e+01 9.8291393411902543e+00 2.8285270582234845e+00 -5481 1 0.0 3.0079700406333025e+01 9.3151263341211674e+00 3.5074131673728788e+00 -342 1 0.0 3.3609587051250465e+01 8.2037743440823654e+00 7.2552956208102337e-01 -6691 2 0.0 2.9313444941028010e+01 8.5551962566958064e+00 5.1839667183777047e+00 -1740 1 0.0 2.9555902710642368e+01 7.5584681799517046e+00 6.1944531737123221e-01 -5480 1 0.0 3.0361106145513780e+01 9.5886212076523076e+00 1.9384370350422500e+00 -3259 2 0.0 3.2402398364142591e+01 1.0854224630108135e+01 4.9690490978741639e+00 -3260 1 0.0 3.1930096484513165e+01 1.0578949036954253e+01 4.1082435518446880e+00 -2401 2 0.0 3.1894198701983754e+01 1.0358300743325925e+01 -2.9762816356007693e-02 -340 2 0.0 3.3161809638330894e+01 7.8732951709008159e+00 1.5515772549830269e+00 -1739 1 0.0 2.9310402853068521e+01 8.8105452272714793e+00 -1.5735828941937285e-01 -341 1 0.0 3.2225822238731801e+01 8.0522503628259248e+00 1.4060255330379317e+00 -8081 1 0.0 3.1847495489358543e+01 8.0755964230837147e+00 8.9692021443570145e+00 -8082 1 0.0 3.1041029598185858e+01 8.9283620493072213e+00 7.9091352940018353e+00 -1891 2 0.0 3.0063999378331040e+01 1.0716132845444056e+01 6.9294155382023686e+00 -6692 1 0.0 2.9535702073392496e+01 9.3268378419186018e+00 5.7167874699454577e+00 -1892 1 0.0 3.0854429119221688e+01 1.0996457276319209e+01 6.4247647612196594e+00 -522 1 0.0 2.9519321588842672e+01 9.5536411738783311e+00 9.7817100114781184e+00 -8080 2 0.0 3.1417614290513686e+01 8.0423967219687000e+00 8.0854849405390699e+00 -520 2 0.0 2.8583911881602731e+01 9.2991689181673216e+00 9.7973273859671988e+00 -5843 1 0.0 3.2902590202446305e+01 7.7832169630581820e+00 7.2201854436825377e+00 -521 1 0.0 2.8229571545244706e+01 9.8960672107197443e+00 1.0435247441155253e+01 -2305 2 0.0 3.2168705003314471e+01 1.1100644856321273e+01 1.0339263307265680e+01 -6354 1 0.0 3.3211412853486017e+01 1.1363168956913047e+01 7.5205385482409808e+00 -2306 1 0.0 3.1349884406777118e+01 1.1322444829717583e+01 1.0823945180146985e+01 -6693 1 0.0 2.8326331126348595e+01 8.6039573322344509e+00 5.2630642219942727e+00 -3954 1 0.0 3.3542635722324107e+01 9.9605084974027207e+00 1.3189309109460570e+01 -95 1 0.0 2.9971388696870246e+01 8.5092464327006869e+00 1.4376316028548816e+01 -96 1 0.0 3.1410147879709509e+01 9.0588273169821925e+00 1.4073645481234296e+01 -94 2 0.0 3.0610831416318700e+01 8.8161238602298138e+00 1.3634502716888035e+01 -1580 1 0.0 2.8611396776094708e+01 1.1152948333670471e+01 1.2292372110897679e+01 -5355 1 0.0 3.3294059420302901e+01 8.6388735706100057e+00 1.5963607034109227e+01 -4348 2 0.0 2.8568758716647359e+01 8.3985679865025560e+00 1.5466429525505799e+01 -5354 1 0.0 3.3101798884133501e+01 1.0219900134067901e+01 1.5571322864663811e+01 -5978 1 0.0 3.0303136346833412e+01 1.0542619068913858e+01 1.2828556615446134e+01 -5353 2 0.0 3.3120985294323972e+01 9.3153471096335831e+00 1.5215044220345197e+01 -5977 2 0.0 3.0403102158560035e+01 1.1443825681406294e+01 1.2513574704994872e+01 -686 1 0.0 3.3022555953834697e+01 8.5028782624087764e+00 1.1397631709452375e+01 -685 2 0.0 3.2718156951089092e+01 7.6683783254807718e+00 1.0969385122902155e+01 -4350 1 0.0 2.8684929299399812e+01 7.8213226075806190e+00 1.6209559038161824e+01 -2307 1 0.0 3.2715001164892080e+01 1.0642370574199704e+01 1.1045497495019125e+01 -7012 2 0.0 2.8472114221298362e+01 9.0796663695763229e+00 2.1142962293314660e+01 -3493 2 0.0 3.1152888729127440e+01 7.6480623781904686e+00 1.8544584794502295e+01 -5083 2 0.0 3.3388859232463858e+01 1.0993490103447726e+01 1.9636117843226284e+01 -6393 1 0.0 3.1247391170527536e+01 7.9795691575687098e+00 2.1422955473378355e+01 -131 1 0.0 3.3332263789599153e+01 9.0800034211663423e+00 2.0589776621895609e+01 -130 2 0.0 3.3010679079134178e+01 8.4722683933308129e+00 2.1289463317247559e+01 -2572 2 0.0 3.0879954584728530e+01 1.0590463998186996e+01 1.7711848861575088e+01 -6392 1 0.0 2.9637887099037712e+01 7.8977790918381778e+00 2.1075391904488125e+01 -2573 1 0.0 3.0616582499753243e+01 9.6732720490479913e+00 1.7918619280819669e+01 -2574 1 0.0 3.1611269130065772e+01 1.0736944855833068e+01 1.8310786801456317e+01 -7013 1 0.0 2.8608386687912052e+01 1.0055381015032767e+01 2.1033072109227213e+01 -4878 1 0.0 2.9160507072407452e+01 1.0851890953067148e+01 2.3160393687102790e+01 -6167 1 0.0 3.2717896088362281e+01 1.0977330643358099e+01 2.4144993091937391e+01 -2540 1 0.0 3.0272975187337629e+01 1.0048576774991762e+01 2.6583564938884596e+01 -4877 1 0.0 3.0662139593869831e+01 1.0659756048889982e+01 2.3414449345100827e+01 -1954 2 0.0 3.2639913879497215e+01 9.2803060884385769e+00 2.7016775041641640e+01 -4582 2 0.0 3.0201470440100515e+01 7.6447988551202588e+00 2.6513615354249030e+01 -2539 2 0.0 3.0074791417660304e+01 1.0983257339196204e+01 2.6670304627126917e+01 -2541 1 0.0 2.9239767602047010e+01 1.1087732962766268e+01 2.6183762885189989e+01 -6166 2 0.0 3.2390968965478223e+01 1.0091605831541607e+01 2.3906388515483762e+01 -6168 1 0.0 3.2527128955689363e+01 9.5573810657166369e+00 2.4729566600575208e+01 -4876 2 0.0 3.0026228187145463e+01 1.1369828211196179e+01 2.3095801594417114e+01 -1955 1 0.0 3.2185475055364094e+01 8.4627246864209802e+00 2.7057504872149092e+01 -132 1 0.0 3.3387897608480458e+01 8.8320568413208935e+00 2.2093825349357818e+01 -4128 1 0.0 3.2746029454712158e+01 8.5384900994361121e+00 3.0411844661573550e+01 -4770 1 0.0 3.0573061078305450e+01 7.9848802287072917e+00 3.0717591353593022e+01 -4769 1 0.0 2.9678694060113344e+01 8.8997320223176413e+00 3.1623270850974023e+01 -5486 1 0.0 2.9149064762409687e+01 1.0523853374655495e+01 2.8338241438204093e+01 -4768 2 0.0 2.9602846844775588e+01 8.2090047448222805e+00 3.0892129667826186e+01 -4126 2 0.0 3.2185533837208887e+01 7.8051147912282488e+00 3.0124278779534038e+01 -5487 1 0.0 2.8760862201716666e+01 9.5080589762412551e+00 2.9389402732432316e+01 -5485 2 0.0 2.8348579569805743e+01 1.0140203519484810e+01 2.8760161735744845e+01 -5578 2 0.0 3.0177318760079412e+01 1.0383013726116552e+01 3.3099514696082139e+01 -5580 1 0.0 2.9742112835281603e+01 1.1233568099245486e+01 3.2866814146795505e+01 -5579 1 0.0 3.1074587164659462e+01 1.0749203251900695e+01 3.3090744447567744e+01 -1956 1 0.0 3.2752493272546360e+01 9.3663284915531566e+00 2.7971758382221907e+01 -7678 2 0.0 3.0645207643673238e+01 9.3754727542115006e+00 3.8063380975704789e+01 -6176 1 0.0 2.9918245913065419e+01 1.0135965587464719e+01 3.4716488891289885e+01 -7680 1 0.0 3.0250774965254422e+01 9.6308917175344728e+00 3.7190715256425690e+01 -6177 1 0.0 2.8704423707728608e+01 1.0100631759552709e+01 3.5709334847106319e+01 -6175 2 0.0 2.9587415713188509e+01 9.6878469410289014e+00 3.5544128819938450e+01 -7679 1 0.0 3.1521631069532337e+01 9.0289355717345874e+00 3.7782536405914300e+01 -4483 2 0.0 3.3417358507528121e+01 9.2353808671101554e+00 3.7291002387107980e+01 -1979 1 0.0 2.9888241206918664e+01 8.0603801503626187e+00 3.5233398289786635e+01 -4485 1 0.0 3.3599872089761838e+01 9.4439737580525858e+00 3.6376592103124139e+01 -4484 1 0.0 3.3719634772647531e+01 8.2904904094061678e+00 3.7142187315600069e+01 -6878 1 0.0 3.1406358955629781e+01 1.0880219184117742e+01 3.8753200028239576e+01 -6053 1 0.0 2.9316050134353340e+01 1.0280334850764225e+01 4.2806113094821427e+01 -6052 2 0.0 2.9757092376136004e+01 9.4172760914550562e+00 4.2771450691279455e+01 -211 2 0.0 3.2240288365193969e+01 8.5244141584916679e+00 4.1795923877446668e+01 -213 1 0.0 3.2677201080315278e+01 9.0414022010652406e+00 4.1057072436854895e+01 -212 1 0.0 3.1466974054017580e+01 9.0522506054282665e+00 4.2144071793802539e+01 -6054 1 0.0 2.9253846219903945e+01 8.7916689027968768e+00 4.2165521740833370e+01 -4506 1 0.0 2.8969504725358810e+01 9.9156976186387826e+00 3.9091005942060931e+01 -2403 1 0.0 3.2094852835008496e+01 1.0755574628069731e+01 4.3758371798595618e+01 -2402 1 0.0 3.1162173697650569e+01 9.9321432867932771e+00 4.4308456587521960e+01 -7064 1 0.0 2.9700714413921645e+01 1.3931217764254635e+01 1.0814744644062588e+00 -2358 1 0.0 3.3629506411086957e+01 1.3558379275053442e+01 3.8255584679506569e+00 -7065 1 0.0 2.9952066083421023e+01 1.4802440823750189e+01 -1.8919352547962834e-01 -2357 1 0.0 3.2417079394987844e+01 1.4208761345112762e+01 4.3029447781712502e+00 -7063 2 0.0 2.9670644076597593e+01 1.3917129048597513e+01 1.5123046956154429e-01 -2356 2 0.0 3.2676154827090990e+01 1.3392184678899680e+01 3.7974468365343759e+00 -3247 2 0.0 2.9461074870413476e+01 1.2444533599932509e+01 3.3984671047519197e+00 -2037 1 0.0 3.3400743993607144e+01 1.2672549229421060e+01 2.0382194007519105e-01 -3248 1 0.0 3.0151754692608058e+01 1.3072140408243978e+01 3.7756227553720221e+00 -3249 1 0.0 2.9957784407836844e+01 1.1609619291495397e+01 3.1514796789995212e+00 -5000 1 0.0 2.8207197417198802e+01 1.2334821604210074e+01 4.4941956351330807e+00 -3261 1 0.0 3.2394135178141248e+01 1.1811365017104977e+01 4.6593689574412132e+00 -1893 1 0.0 2.9884190291513207e+01 1.1600051700642117e+01 7.2858401639509278e+00 -6505 2 0.0 2.9007026651106461e+01 1.3330908545829958e+01 7.4175512265187766e+00 -2186 1 0.0 3.2394154354205874e+01 1.4788837230013783e+01 1.0038483093291033e+01 -1187 1 0.0 3.0698688567368162e+01 1.4824989859381171e+01 6.0047692808655029e+00 -6353 1 0.0 3.2588337404653167e+01 1.2129972458086318e+01 8.7893542364615573e+00 -6506 1 0.0 2.8384160230066541e+01 1.3403791170104119e+01 6.6490956063189328e+00 -6507 1 0.0 2.8303921322184696e+01 1.3515175733965226e+01 8.1143865839527756e+00 -6352 2 0.0 3.2878286099016584e+01 1.2238099620689047e+01 7.8704649259548738e+00 -6948 1 0.0 2.8810072768121103e+01 1.4780258677727319e+01 9.4741313759524921e+00 -1186 2 0.0 3.1281934836435170e+01 1.5372742994404726e+01 5.5540823427380515e+00 -1188 1 0.0 3.2101610160512386e+01 1.5446564894332617e+01 6.1054762761741124e+00 -4060 2 0.0 3.1210715148901468e+01 1.3690275746704762e+01 1.4133830241683709e+01 -7804 2 0.0 3.3637524655225270e+01 1.1985706790520352e+01 1.6073468362175191e+01 -4061 1 0.0 3.2059968204637457e+01 1.4219883515719058e+01 1.4199887531563805e+01 -5979 1 0.0 3.0780677933963730e+01 1.1912061859800897e+01 1.3287737520980896e+01 -7805 1 0.0 3.3398375002947674e+01 1.2828404762965022e+01 1.5674530726440306e+01 -4062 1 0.0 3.0663794166992204e+01 1.3826990490844178e+01 1.4936624059026453e+01 -2642 1 0.0 2.8777811404304636e+01 1.4833163423813978e+01 1.2922653366761534e+01 -881 1 0.0 2.8512241583501233e+01 1.2142759475307852e+01 1.9573403729475618e+01 -3847 2 0.0 2.9037024733967144e+01 1.2534520350367705e+01 1.7838189938678592e+01 -882 1 0.0 2.8509196453313912e+01 1.2225752410386471e+01 2.1124705483281545e+01 -891 1 0.0 2.9773991654882018e+01 1.4181001151767056e+01 1.7202969893985006e+01 -880 2 0.0 2.8180687758474004e+01 1.1699146788255542e+01 2.0387356453561104e+01 -3848 1 0.0 2.9620918563999286e+01 1.1699098947721852e+01 1.7702740789772097e+01 -5084 1 0.0 3.3355546703411328e+01 1.1679534763672287e+01 2.0391205432479182e+01 -889 2 0.0 3.0159293203109449e+01 1.5019807003521917e+01 1.6751192955414695e+01 -8395 2 0.0 2.8487438906002858e+01 1.5342737843903206e+01 2.1584328744977668e+01 -3849 1 0.0 2.8186796804065871e+01 1.2306599846823895e+01 1.7349377882044276e+01 -8396 1 0.0 2.9449698248003408e+01 1.5215875384059341e+01 2.1411890505356638e+01 -3016 2 0.0 3.2446725368563470e+01 1.2209297885428056e+01 2.5444998339878193e+01 -5753 1 0.0 3.0528839293853288e+01 1.3192540629882940e+01 2.2697427371911456e+01 -5752 2 0.0 3.1014183562876390e+01 1.4029330385032129e+01 2.2716538731354149e+01 -3017 1 0.0 3.1531180519159921e+01 1.1954289592476135e+01 2.5747205242309374e+01 -2520 1 0.0 3.3277540912741991e+01 1.3127793880634460e+01 2.2468094017010813e+01 -8397 1 0.0 2.8215023763951610e+01 1.4748883278606508e+01 2.2334252958606466e+01 -5754 1 0.0 3.1135160812065337e+01 1.4320694078942203e+01 2.3651212732361039e+01 -3018 1 0.0 3.2285821465091125e+01 1.3043049630193369e+01 2.4949878770193553e+01 -4289 1 0.0 2.8435225805890987e+01 1.4860264642975711e+01 2.7099386123460182e+01 -8139 1 0.0 3.3018482001653496e+01 1.1923573882625439e+01 2.7403374300022289e+01 -1310 1 0.0 2.8193647779953583e+01 1.4207946490014686e+01 2.4395108678252299e+01 -4120 2 0.0 2.8632637569754706e+01 1.2730506816067347e+01 3.2841942454311990e+01 -8007 1 0.0 3.2659312952426568e+01 1.4632111928851954e+01 3.1819375065309689e+01 -4290 1 0.0 2.9290347380996568e+01 1.4547004900510414e+01 2.8299826861221973e+01 -6696 1 0.0 3.3335216900300765e+01 1.2993507510857903e+01 3.0285724482692967e+01 -427 2 0.0 3.1071311367225430e+01 1.3956208902453440e+01 2.8173284160984704e+01 -6694 2 0.0 3.3808458819107649e+01 1.3650646774272071e+01 3.0887428110532099e+01 -428 1 0.0 3.0621515593023759e+01 1.3246241450465931e+01 2.7617045749861525e+01 -8137 2 0.0 3.3152114605994875e+01 1.1989701500227552e+01 2.8395894770819396e+01 -429 1 0.0 3.1859801862353862e+01 1.3483665744843769e+01 2.8522749153536179e+01 -4288 2 0.0 2.8502697844838341e+01 1.4176515770154973e+01 2.7818890294989441e+01 -4122 1 0.0 2.9198685107992784e+01 1.3481747137886474e+01 3.3126167907255152e+01 -1239 1 0.0 3.1915294886120186e+01 1.2839451366516753e+01 3.4010762965768322e+01 -45 1 0.0 3.0935100202626820e+01 1.4855957782517232e+01 3.5074189747300110e+01 -1237 2 0.0 3.2251121766768215e+01 1.2351390010585540e+01 3.3257147160103528e+01 -1238 1 0.0 3.3188701566204010e+01 1.2200126906362064e+01 3.3227889838692192e+01 -6448 2 0.0 3.3044100521780571e+01 1.3382409493477873e+01 3.7602653090925969e+01 -43 2 0.0 3.1136794735814060e+01 1.3937910691255128e+01 3.5351548174271116e+01 -44 1 0.0 3.0265561802475052e+01 1.3583527418783698e+01 3.5608373760951380e+01 -8124 1 0.0 2.8872283335334224e+01 1.3706797460951991e+01 3.7572017343733407e+01 -6450 1 0.0 3.3268396388392929e+01 1.4260539487387842e+01 3.8030497967292902e+01 -6449 1 0.0 3.2329549170795076e+01 1.3565613602573483e+01 3.6989190027583348e+01 -8122 2 0.0 2.8544445878459896e+01 1.3744875323821351e+01 3.6672403032586089e+01 -6879 1 0.0 3.2504133845373346e+01 1.2052290802093649e+01 3.8752253362625979e+01 -256 2 0.0 2.8999781384258515e+01 1.2119945102637020e+01 4.2552202454354401e+01 -3500 1 0.0 3.1956840633116101e+01 1.1809186632747990e+01 4.1122093447594239e+01 -8374 2 0.0 2.9993228778209140e+01 1.3970545477946072e+01 3.8921778033148840e+01 -6747 1 0.0 3.3468487173167581e+01 1.5259615829255896e+01 4.0480746661533473e+01 -257 1 0.0 2.9922747246464468e+01 1.2290721441168518e+01 4.2305970382970330e+01 -3501 1 0.0 3.2144206178262912e+01 1.2952415520625422e+01 4.2054184335140235e+01 -8376 1 0.0 3.0446663110227405e+01 1.3105420916374223e+01 3.9102761650802307e+01 -8375 1 0.0 2.9755484852433103e+01 1.4398449194787633e+01 3.9758884309805310e+01 -6877 2 0.0 3.1787221956486981e+01 1.1611643771608250e+01 3.9336918098210234e+01 -258 1 0.0 2.9068400193208845e+01 1.2731408522573355e+01 4.3361533371751506e+01 -6745 2 0.0 3.3393897822352926e+01 1.4420928087398613e+01 4.1049120252338668e+01 -3499 2 0.0 3.1836455665885353e+01 1.2025429363443632e+01 4.2073764171341395e+01 -6746 1 0.0 3.3686971236815396e+01 1.4774366582155803e+01 4.1864356458561332e+01 -5036 1 0.0 3.3068680982997165e+01 1.9290879965075895e+01 3.9487498549731770e-03 -6568 2 0.0 3.1471674293332551e+01 1.7026559042467863e+01 2.3498659692301582e+00 -5146 2 0.0 2.8978870430505449e+01 1.5685542251075749e+01 3.4748022495884747e+00 -7605 1 0.0 3.1037871177274447e+01 1.8665028208958567e+01 3.1962764948796947e+00 -6570 1 0.0 3.1515945874358525e+01 1.7057837398314678e+01 1.4070188648056801e+00 -6569 1 0.0 3.2444743769469611e+01 1.6986242576413041e+01 2.6582176441556973e+00 -5148 1 0.0 2.8912376761048385e+01 1.5996697221185922e+01 4.3727782241500375e+00 -1415 1 0.0 2.9092612772435093e+01 1.9259519566132298e+01 3.9586731830811468e+00 -5147 1 0.0 2.9739711090701402e+01 1.6076950077064744e+01 3.1213332180825466e+00 -7046 1 0.0 3.3718277750180640e+01 1.7307845321992126e+01 5.8836727792204897e+00 -7029 1 0.0 3.3499901604793479e+01 1.6768320122314027e+01 9.9522866270905652e+00 -6947 1 0.0 2.9316477197289998e+01 1.5545913186156476e+01 1.0685525422070993e+01 -6766 2 0.0 2.8575417230207162e+01 1.7085374843783093e+01 6.4066892470040306e+00 -6946 2 0.0 2.9393036772830769e+01 1.5477310807839574e+01 9.7267136872422881e+00 -6767 1 0.0 2.9284482649166822e+01 1.7404059491393053e+01 6.9828933795657875e+00 -2872 2 0.0 3.3378729411844972e+01 1.5628803064332301e+01 7.5380272919649771e+00 -6768 1 0.0 2.8451949201325192e+01 1.7768569673668939e+01 5.7115323395020363e+00 -2874 1 0.0 3.3609285647499625e+01 1.6106881919734832e+01 8.3157964602290413e+00 -2185 2 0.0 3.1993388265119691e+01 1.5529484617300890e+01 1.0422105557292722e+01 -7045 2 0.0 3.3548826519650568e+01 1.8147059905588044e+01 5.4263401442850627e+00 -2187 1 0.0 3.1016208432489037e+01 1.5453980345905377e+01 1.0113406687342794e+01 -8054 1 0.0 2.8646034145412802e+01 1.8972435471536482e+01 1.0909485140584717e+01 -3607 2 0.0 3.3402820941073969e+01 1.5634124210896124e+01 1.3751117290531525e+01 -7927 2 0.0 3.2032314876840644e+01 1.8841087710627612e+01 1.2058340147195553e+01 -8053 2 0.0 2.8355389313075943e+01 1.8595490702873551e+01 1.1743596424754269e+01 -7929 1 0.0 3.1891579563080512e+01 1.8433316426678509e+01 1.1195603229523911e+01 -8055 1 0.0 2.8819067629691155e+01 1.7754599122870854e+01 1.1980878858724248e+01 -7928 1 0.0 3.2825071914640937e+01 1.8379755503971808e+01 1.2466822010585743e+01 -3608 1 0.0 3.2878996265795735e+01 1.5762626736201383e+01 1.2948097862806508e+01 -2641 2 0.0 2.8570364812213100e+01 1.5603613444402868e+01 1.2407083576728722e+01 -2236 2 0.0 2.9621850817581894e+01 1.9026398220414020e+01 1.7744916607123070e+01 -8200 2 0.0 3.2061284197062236e+01 1.7334392862967857e+01 1.8004854300225464e+01 -8201 1 0.0 3.1644761546319408e+01 1.6548619775688170e+01 1.7533322504701125e+01 -5169 1 0.0 3.2878798917423524e+01 1.6770349862635690e+01 1.9537010140124909e+01 -2064 1 0.0 3.3286965698239698e+01 1.7461362306935147e+01 1.6630935392309667e+01 -5167 2 0.0 3.3381032229493300e+01 1.6644122097342134e+01 2.0413368848396882e+01 -5168 1 0.0 3.2832460118015220e+01 1.5970985480911217e+01 2.0883836821272883e+01 -8202 1 0.0 3.1255124606485538e+01 1.7911146341726493e+01 1.8061259827797372e+01 -2238 1 0.0 2.9033418970220747e+01 1.8256245458400258e+01 1.7754964851815110e+01 -75 1 0.0 2.8751040933108897e+01 1.9100474317629441e+01 2.1336127522032069e+01 -890 1 0.0 2.9473115725811031e+01 1.5725544101177462e+01 1.6916282027104280e+01 -2237 1 0.0 2.9467009459993921e+01 1.9324182391940763e+01 1.8639710893810737e+01 -2317 2 0.0 3.1052161427297854e+01 1.6641483720963130e+01 2.4099870578172474e+01 -2319 1 0.0 3.0538900271092988e+01 1.7507178033524845e+01 2.4101160429723528e+01 -6232 2 0.0 2.8753473965141335e+01 1.5998704020443331e+01 2.5449743659113867e+01 -2318 1 0.0 3.1767791368937132e+01 1.7067529676793921e+01 2.4601325302911032e+01 -1801 2 0.0 3.0056812158936481e+01 1.9321707837924059e+01 2.4114106929156666e+01 -746 1 0.0 3.3764868125639858e+01 1.8442089663197311e+01 2.6847594459843656e+01 -6234 1 0.0 2.9650382931295205e+01 1.6195006287160773e+01 2.5010365311712956e+01 -745 2 0.0 3.3681800027947347e+01 1.8017882683749836e+01 2.5985794747774232e+01 -6233 1 0.0 2.8240820721992456e+01 1.6710806713771614e+01 2.5127233221365259e+01 -7484 1 0.0 2.9598855670628087e+01 1.6444308832011835e+01 2.9853437101942998e+01 -7483 2 0.0 3.0635313708653143e+01 1.6256410008584517e+01 2.9801168072863753e+01 -112 2 0.0 3.3505015328097969e+01 1.8602867107975541e+01 2.8527417520439109e+01 -7485 1 0.0 3.0706178296666220e+01 1.5537065647015233e+01 2.9172016065740141e+01 -4703 1 0.0 3.0742584100677483e+01 1.8491687318330765e+01 3.0452647728939947e+01 -4167 1 0.0 3.1053836769500094e+01 1.7459268614557473e+01 3.2890250791874280e+01 -8005 2 0.0 3.2307666480554225e+01 1.5523783672595647e+01 3.1966986981862551e+01 -8006 1 0.0 3.1636843797623349e+01 1.5604497654393359e+01 3.1262548575951008e+01 -914 1 0.0 3.3563406443524229e+01 1.6531416235539719e+01 3.2266790222129615e+01 -4702 2 0.0 3.1224937908351812e+01 1.9204497606061551e+01 3.0053007734515813e+01 -4704 1 0.0 3.1927519925785568e+01 1.8833723490151446e+01 2.9520683064741846e+01 -1960 2 0.0 2.9575377472919868e+01 1.6662999230685092e+01 3.5159047630501462e+01 -1962 1 0.0 2.9965857187979093e+01 1.6781218382925161e+01 3.6118644116124585e+01 -4165 2 0.0 3.0742775431290006e+01 1.8241430461673037e+01 3.3401250962424086e+01 -1961 1 0.0 3.0062920666825523e+01 1.7287381113424686e+01 3.4568103785901783e+01 -4166 1 0.0 3.1539956065444660e+01 1.8789164828075030e+01 3.3543713128262269e+01 -5474 1 0.0 3.2854274929508605e+01 1.6559303703187748e+01 3.8618877716355414e+01 -3250 2 0.0 3.0974064377477742e+01 1.6513099283261734e+01 3.7790022911066586e+01 -5473 2 0.0 3.3804890568692976e+01 1.6292083662497667e+01 3.8517844744499811e+01 -3252 1 0.0 3.0662458996307162e+01 1.5680116298491726e+01 3.8173415224276894e+01 -3251 1 0.0 3.0605579898236098e+01 1.7183384865018805e+01 3.8383477969127711e+01 -2610 1 0.0 3.0508946654236617e+01 1.9367804577569679e+01 3.8425475112149144e+01 -3545 1 0.0 3.1234631980230144e+01 1.7091743420829065e+01 4.1527142744361669e+01 -7651 2 0.0 2.9624731709666683e+01 1.6100379129360913e+01 4.0692716336515716e+01 -7652 1 0.0 2.8931926949919621e+01 1.6524730908534963e+01 4.0073444427100384e+01 -7653 1 0.0 2.9103179556534027e+01 1.6249814370817653e+01 4.1512027823081795e+01 -3546 1 0.0 3.1422918078897634e+01 1.8603749916241533e+01 4.1217196888541039e+01 -3544 2 0.0 3.1658376029089109e+01 1.7887454030504202e+01 4.1831617752362078e+01 -2197 2 0.0 2.8188164025680763e+01 1.6717158272886962e+01 4.2876432197668834e+01 -2199 1 0.0 2.8569362000999181e+01 1.7649431363364346e+01 4.2904777438155747e+01 -5229 1 0.0 3.0755703526760495e+01 1.6811115062555089e+01 4.3770745628239098e+01 -2608 2 0.0 3.0993727313307335e+01 1.9128555047050096e+01 3.9261646631320005e+01 -5228 1 0.0 3.2118147266319532e+01 1.6065327277730184e+01 4.3845510530215904e+01 -5037 1 0.0 3.2180514687884020e+01 1.8854868857247986e+01 4.3449393932262240e+01 -5227 2 0.0 3.1122298012380707e+01 1.6025759833658316e+01 4.4117495366539757e+01 -7603 2 0.0 3.0867711815130093e+01 1.9531464672110531e+01 3.6243285279912389e+00 -7604 1 0.0 3.1330645198075029e+01 1.9439063344206094e+01 4.4595288535647528e+00 -3726 1 0.0 3.1723120037610421e+01 2.3163944089329046e+01 1.2899357228921864e+00 -758 1 0.0 3.0804214543336744e+01 2.0884717022476792e+01 1.9281466874118758e+00 -759 1 0.0 3.1425836257367234e+01 2.1014134275257913e+01 5.4710980757890193e-01 -757 2 0.0 3.0761665853908614e+01 2.1456803516922040e+01 1.1134954466328251e+00 -2343 1 0.0 2.9194385280302246e+01 1.9492456916720649e+01 -1.3623779862120619e-01 -2856 1 0.0 2.8749134058777681e+01 2.1027067347747195e+01 9.3674331977783378e+00 -2855 1 0.0 2.9664011446972690e+01 2.1449782665706827e+01 1.0652204016218134e+01 -4144 2 0.0 3.3726121825655277e+01 2.1186615769344101e+01 6.0420756131801898e+00 -1203 1 0.0 3.3644852399119316e+01 2.2028396625871917e+01 9.8764528805342220e+00 -2854 2 0.0 2.9111875087954051e+01 2.0775517580829117e+01 1.0213567959904191e+01 -3305 1 0.0 3.2935986843212966e+01 2.2885709136826954e+01 5.9520382708100108e+00 -3905 1 0.0 3.0518872334736372e+01 2.0545285335657415e+01 1.4629813995128547e+01 -4341 1 0.0 3.2518924160495899e+01 2.0555995172193221e+01 1.1799909675201594e+01 -355 2 0.0 3.1645056141038989e+01 2.0523038165343110e+01 1.5953881554700050e+01 -4340 1 0.0 3.2619734359761487e+01 2.2052727972387970e+01 1.2277128342901912e+01 -356 1 0.0 3.2610424715363422e+01 2.0444523356159742e+01 1.5815808479615090e+01 -3906 1 0.0 3.0488187977121061e+01 2.0005581723624680e+01 1.3164606433158804e+01 -3904 2 0.0 3.0075571813396152e+01 2.0634996147550197e+01 1.3763104179967666e+01 -5007 1 0.0 3.0754054763053666e+01 2.2191383212546043e+01 1.3222452571833085e+01 -4339 2 0.0 3.3055744335275278e+01 2.1419253452273029e+01 1.1679873392508412e+01 -5005 2 0.0 3.1266437783064994e+01 2.3017737195151714e+01 1.3001985162569252e+01 -73 2 0.0 2.8802804081678588e+01 1.9679774985327683e+01 2.0561075895276197e+01 -5367 1 0.0 3.0292270841964225e+01 2.2554544169164025e+01 2.1618012290446554e+01 -357 1 0.0 3.1398307315246150e+01 1.9745814601253201e+01 1.6510618219513979e+01 -5366 1 0.0 2.9507468543633397e+01 2.1251346092611545e+01 2.1848661362287146e+01 -4542 1 0.0 3.3745053506896973e+01 2.1662652882632020e+01 2.5501956915701008e+01 -5705 1 0.0 3.2875616238393640e+01 2.2804305088130572e+01 2.3514051698902623e+01 -5704 2 0.0 3.3783620345298488e+01 2.2452054978204409e+01 2.3491780255306978e+01 -1329 1 0.0 3.0812321067711579e+01 2.2747744118403702e+01 2.7068999007036560e+01 -6654 1 0.0 2.8195731576285546e+01 2.2593056629025309e+01 2.4558798607665157e+01 -5365 2 0.0 2.9962990029675606e+01 2.1933606182981809e+01 2.2398170671547806e+01 -6653 1 0.0 2.9342372740359799e+01 2.2919554585785001e+01 2.3687269948231215e+01 -1802 1 0.0 3.0558945954581652e+01 2.0120203640629192e+01 2.4168377415619908e+01 -1803 1 0.0 2.9145853500511489e+01 1.9668402868255395e+01 2.4281918030534197e+01 -6652 2 0.0 2.8845163426915587e+01 2.3262320884178411e+01 2.4398830085712667e+01 -576 1 0.0 3.1632413586412230e+01 2.0359635581071814e+01 3.1278876736145673e+01 -5790 1 0.0 3.3063739118323952e+01 2.2566066799720350e+01 3.2237332951990467e+01 -6795 1 0.0 2.9810802052073441e+01 2.0946396187029137e+01 2.8240433526004086e+01 -6793 2 0.0 2.8964535661969062e+01 2.0507874327228137e+01 2.8591928034940274e+01 -574 2 0.0 3.2220994133869674e+01 2.0768767215197858e+01 3.2003838152610840e+01 -5728 2 0.0 2.8513665699173732e+01 2.0207490923138408e+01 3.2468867155970784e+01 -5796 1 0.0 2.9896425363113991e+01 2.3231821190951194e+01 3.2048124383375594e+01 -5795 1 0.0 2.8861952536459825e+01 2.2127866663989618e+01 3.1608542597667459e+01 -5794 2 0.0 2.9668722571942112e+01 2.2645339257851038e+01 3.1336942263697239e+01 -6794 1 0.0 2.9421507953567996e+01 1.9815780555226581e+01 2.9071096433879489e+01 -575 1 0.0 3.3088040046440732e+01 2.0349770867358743e+01 3.1773725214179546e+01 -5729 1 0.0 2.9132365830163259e+01 1.9486923685860479e+01 3.2709823763728025e+01 -1328 1 0.0 3.2034125080870204e+01 2.1941594423781801e+01 2.7842963054040894e+01 -1327 2 0.0 3.1090452637423844e+01 2.1961715778228594e+01 2.7612225987301603e+01 -721 2 0.0 3.2464406064353625e+01 2.0854170451204315e+01 3.5007354620576962e+01 -1332 1 0.0 2.8734969977430946e+01 2.2320122719826163e+01 3.4750705592962845e+01 -925 2 0.0 3.3787811475184526e+01 2.0372765458182066e+01 3.8748816238636508e+01 -2517 1 0.0 2.9521771564354534e+01 2.0612993555938385e+01 3.6595197794414659e+01 -722 1 0.0 3.2285141456081220e+01 2.0625309053862473e+01 3.4077947703641215e+01 -8519 1 0.0 3.1584370523131309e+01 2.2388395076868573e+01 3.5693029121213030e+01 -723 1 0.0 3.3207210301323869e+01 2.0269961810636353e+01 3.5193053948279143e+01 -2516 1 0.0 3.0772583936546397e+01 1.9685976533126141e+01 3.6364567738382220e+01 -2515 2 0.0 3.0068749597109395e+01 1.9902022554885381e+01 3.6996945847662630e+01 -8518 2 0.0 3.1332411704475170e+01 2.3232274758740427e+01 3.6171813076164327e+01 -7834 2 0.0 2.9238097985985917e+01 2.3104041925302006e+01 3.8243423256384702e+01 -1331 1 0.0 2.8223471617610414e+01 2.0996464856961328e+01 3.4399566175160771e+01 -8520 1 0.0 3.0624849649083945e+01 2.3027301213521604e+01 3.6793705782991651e+01 -3962 1 0.0 3.3109065116074639e+01 2.2868211760011654e+01 4.3075832618288743e+01 -3961 2 0.0 3.2276881335925708e+01 2.2479551778006197e+01 4.2808572254100213e+01 -5035 2 0.0 3.2372945797518774e+01 1.9610008931409137e+01 4.3994047758422852e+01 -3963 1 0.0 3.2377370673949265e+01 2.1515625092852257e+01 4.3176720129357790e+01 -2582 1 0.0 3.3232380203745258e+01 2.2746994398302405e+01 4.1148957992726622e+01 -1641 1 0.0 2.9690188216690078e+01 1.9962210689498040e+01 4.0363286726700863e+01 -926 1 0.0 3.3532727191765247e+01 2.1242257743155328e+01 3.9029124245797277e+01 -2609 1 0.0 3.1900708291907982e+01 1.9421721717780809e+01 3.9043151343034964e+01 -1639 2 0.0 2.8910186508891190e+01 2.0560207400750141e+01 4.0429623989016008e+01 -1640 1 0.0 2.9098745670544542e+01 2.1175738768744282e+01 4.1138565902918188e+01 -2341 2 0.0 2.8421699859476366e+01 1.9506578047063485e+01 4.3951614544248500e+01 -7836 1 0.0 2.9353239943066473e+01 2.2299352078719657e+01 3.8835490516180855e+01 -3724 2 0.0 3.1746213552140290e+01 2.4106672775675598e+01 1.4411386827419985e+00 -3725 1 0.0 3.1837848357660853e+01 2.4619382926441620e+01 5.8937727163951126e-01 -224 1 0.0 3.2954125221593529e+01 2.4398384893845073e+01 4.1808440074222766e+00 -55 2 0.0 2.8455189325415262e+01 2.5949342153983949e+01 -1.4895649672516831e-02 -2174 1 0.0 3.0654084779194605e+01 2.6374433853433327e+01 2.2023570270777806e+00 -3473 1 0.0 2.9575867794055561e+01 2.3916561928870884e+01 1.8413489006609161e+00 -8469 1 0.0 2.8728167799288393e+01 2.4787352919773738e+01 4.1390424532883623e+00 -3474 1 0.0 2.8164822287887105e+01 2.3698167089766955e+01 2.4235993280895070e+00 -223 2 0.0 3.3484330953192433e+01 2.4799046336937060e+01 3.4350141361830717e+00 -3472 2 0.0 2.8832013853107714e+01 2.4326926005415146e+01 2.3446206988476312e+00 -2173 2 0.0 3.0917901546937973e+01 2.7204590128780502e+01 2.5848137002094043e+00 -225 1 0.0 3.2858602527649367e+01 2.4655336831034127e+01 2.7179535159370509e+00 -8467 2 0.0 2.8563642928071776e+01 2.5271299998381231e+01 4.9648653159900666e+00 -2194 2 0.0 3.3815422304293129e+01 2.7048982644660271e+01 5.0860037853496278e+00 -57 1 0.0 2.8233545454350839e+01 2.5432675089903455e+01 8.2801283113218993e-01 -5748 1 0.0 3.2431139501544358e+01 2.6927471877941521e+01 -2.2194096880255809e-02 -5932 2 0.0 3.2061478238942854e+01 2.4974247993035270e+01 8.6276060089041060e+00 -5933 1 0.0 3.1176762622628054e+01 2.4677400155651441e+01 8.5157645324213842e+00 -3304 2 0.0 3.2432795527662641e+01 2.3696230201755760e+01 5.9127372253779908e+00 -397 2 0.0 2.9075061235819661e+01 2.4286636152297696e+01 7.7398185723833972e+00 -399 1 0.0 2.8727606825993355e+01 2.5161127676027540e+01 7.9748859545516186e+00 -5934 1 0.0 3.2148111648813362e+01 2.5130116803693220e+01 9.5553870972958208e+00 -7687 2 0.0 3.3354904262123476e+01 2.6000184390661616e+01 1.0698065998406816e+01 -398 1 0.0 2.8460742181564918e+01 2.3648397785624759e+01 8.0914203969515803e+00 -8468 1 0.0 2.8931094913834663e+01 2.4693695616419532e+01 5.6331196603669893e+00 -3306 1 0.0 3.2744304180609454e+01 2.4148011093563429e+01 6.7465411488814988e+00 -1202 1 0.0 3.3304632243245734e+01 2.3407043812546931e+01 9.1394702474989398e+00 -4029 1 0.0 3.1162377647600508e+01 2.3613780296398239e+01 1.4946916722383973e+01 -3141 1 0.0 3.1947187345485133e+01 2.5586201819576054e+01 1.3658263916118482e+01 -4027 2 0.0 3.1018054248419070e+01 2.4419762700412782e+01 1.5506030605666908e+01 -4028 1 0.0 3.0056322397079498e+01 2.4513031193254655e+01 1.5442013804010699e+01 -6634 2 0.0 2.9552075830603272e+01 2.4834568764264343e+01 1.1966083189113684e+01 -5006 1 0.0 3.0623213611860798e+01 2.3585518283570881e+01 1.2384391726756391e+01 -7689 1 0.0 3.2902811682656960e+01 2.5953794418593386e+01 1.1630853929697961e+01 -6635 1 0.0 2.9714884712581192e+01 2.5788296681981038e+01 1.2087105803257611e+01 -6636 1 0.0 2.8713320749726542e+01 2.4596226501401738e+01 1.2324624364117662e+01 -3139 2 0.0 3.2435450200062071e+01 2.6281337617003043e+01 1.3240414710594512e+01 -3140 1 0.0 3.3049165842602910e+01 2.6487715965646228e+01 1.4029507112549235e+01 -5778 1 0.0 3.1255177884950509e+01 2.4531608904705568e+01 2.1118285179800608e+01 -5777 1 0.0 3.1317488701961679e+01 2.3996677452411788e+01 1.9691686419421924e+01 -3778 2 0.0 2.8616715842681526e+01 2.5005362982903254e+01 1.8488432491083284e+01 -2332 2 0.0 3.1830311864321530e+01 2.4622170848584009e+01 1.8131382947618178e+01 -2333 1 0.0 3.1568213776966484e+01 2.4152212024530424e+01 1.7370415225447775e+01 -2334 1 0.0 3.1743367167869899e+01 2.5581003642629796e+01 1.7821020677609521e+01 -3779 1 0.0 2.9564885448130113e+01 2.4763752440058571e+01 1.8422464790100115e+01 -5776 2 0.0 3.1299262369155784e+01 2.3701604709068111e+01 2.0629746528207285e+01 -4266 1 0.0 3.2848596194139965e+01 2.6611134992098361e+01 2.0306410479953996e+01 -3780 1 0.0 2.8430417247927341e+01 2.5236242652309681e+01 1.9407897808896259e+01 -6572 1 0.0 3.3396916685481322e+01 2.3379830144415340e+01 2.0431687759909384e+01 -8278 2 0.0 3.3739710441587832e+01 2.6812947454720184e+01 2.4145303788075662e+01 -1380 1 0.0 2.9480683130426790e+01 2.4449433181738659e+01 2.5906372979731032e+01 -6359 1 0.0 2.8944740820144236e+01 2.4934492304227305e+01 2.2886904742465298e+01 -8280 1 0.0 3.3079153209285103e+01 2.6100403468932974e+01 2.4331362615293234e+01 -2715 1 0.0 3.1335002388993566e+01 2.4828443894723698e+01 2.5095315049620087e+01 -1378 2 0.0 3.0219156951213080e+01 2.4659391263312347e+01 2.6516338517747098e+01 -1379 1 0.0 3.0206040232111462e+01 2.5614266121581259e+01 2.6738488389259601e+01 -2714 1 0.0 3.1127256487575170e+01 2.5079997370310899e+01 2.3577681396951633e+01 -6358 2 0.0 2.9521860662085341e+01 2.5291036145375763e+01 2.2185201142071158e+01 -2713 2 0.0 3.1869055941723751e+01 2.4850405560981070e+01 2.4243668752906959e+01 -6360 1 0.0 2.9131412980159979e+01 2.6135743640788743e+01 2.2016835081576634e+01 -1574 1 0.0 3.0981193957698739e+01 2.5254483049242804e+01 3.0285849398029608e+01 -1724 1 0.0 3.2449647690888860e+01 2.6526734461045489e+01 2.9432428017212590e+01 -1573 2 0.0 3.1864008182901344e+01 2.5464323071993494e+01 3.0754184601043946e+01 -1723 2 0.0 3.2818922220015700e+01 2.6988046789506647e+01 2.8624261202086029e+01 -1575 1 0.0 3.1611398369821849e+01 2.6085464532974793e+01 3.1511450867401834e+01 -5789 1 0.0 3.2949607446066558e+01 2.4100496319508334e+01 3.2172876091532061e+01 -5788 2 0.0 3.3464369482449541e+01 2.3371044409485020e+01 3.2546111515981622e+01 -5050 2 0.0 2.9520676288049341e+01 2.4580232628539807e+01 2.9642681889233941e+01 -5051 1 0.0 2.9596036325496026e+01 2.4257207444807083e+01 2.8727443663507330e+01 -5052 1 0.0 2.9657004498209400e+01 2.3713460506682583e+01 3.0139662062085659e+01 -5436 1 0.0 3.3569433699856766e+01 2.5633667182730626e+01 3.5601064675685166e+01 -1866 1 0.0 3.0167710933220278e+01 2.4019483337402047e+01 3.4731915634460321e+01 -1865 1 0.0 2.9028513501576420e+01 2.4964491595047907e+01 3.4103838291887286e+01 -5434 2 0.0 3.3508887366931226e+01 2.5190470765636835e+01 3.6499942339674462e+01 -1864 2 0.0 2.9401904917874671e+01 2.4025780095323118e+01 3.4115888457272064e+01 -5107 2 0.0 2.9261337851824710e+01 2.6788406325328424e+01 3.4225963622466892e+01 -5435 1 0.0 3.2774514375611759e+01 2.4579001929762764e+01 3.6319798558806397e+01 -5109 1 0.0 3.0091998915896092e+01 2.7138742578159295e+01 3.3758465672073982e+01 -6789 1 0.0 3.2280335847880380e+01 2.7118728387563802e+01 3.3523754577542391e+01 -7417 2 0.0 3.3732990183867003e+01 2.6531276676681532e+01 3.4062899356187643e+01 -920 1 0.0 2.8193500809713164e+01 2.6957136509256024e+01 3.7703998946073725e+01 -5108 1 0.0 2.9007090144777514e+01 2.7262249474993254e+01 3.5027360480073156e+01 -1044 1 0.0 2.9360973444914759e+01 2.5789331591155438e+01 4.0219870795627955e+01 -3674 1 0.0 3.1978737991518251e+01 2.6086381228140112e+01 4.0246781424132607e+01 -1043 1 0.0 2.9245150871229693e+01 2.4683888281374287e+01 4.1378036338764730e+01 -1042 2 0.0 2.8765765767575214e+01 2.5060617480479742e+01 4.0515946595350925e+01 -3673 2 0.0 3.2506084470666060e+01 2.5230794464741365e+01 3.9940203260888822e+01 -5119 2 0.0 2.9750101966490959e+01 2.4278963244740460e+01 4.2952667903996257e+01 -2583 1 0.0 3.3548958203224061e+01 2.3790890710339859e+01 4.0227298990413786e+01 -3675 1 0.0 3.2604040127677990e+01 2.5460665262836773e+01 3.8939851607345474e+01 -7835 1 0.0 2.9355973544986455e+01 2.3859923442700762e+01 3.8926796158383965e+01 -5120 1 0.0 3.0654547107760511e+01 2.3955919635869591e+01 4.3012655727089083e+01 -5746 2 0.0 3.2354357330980150e+01 2.6274089832959149e+01 4.3977318846355047e+01 -5121 1 0.0 2.9210171246399710e+01 2.3478838756499844e+01 4.3167608609523626e+01 -56 1 0.0 2.9170371792322314e+01 2.5439060509749407e+01 4.4199131023590283e+01 -5747 1 0.0 3.3291358237046389e+01 2.6087936009780535e+01 4.3837901680298131e+01 -657 1 0.0 2.9238667534367885e+01 2.9042481514883995e+01 1.8916063743601201e+00 -2832 1 0.0 2.8293661225930290e+01 2.8249332087504467e+01 4.1756022210240280e+00 -655 2 0.0 2.9065500143064448e+01 2.9986906610176341e+01 1.7711690505887989e+00 -656 1 0.0 2.9460402365532264e+01 3.0330907599686963e+01 9.2418283144096280e-01 -7361 1 0.0 3.2638949167069434e+01 2.8114143498220074e+01 2.4764908763681310e+00 -2175 1 0.0 3.0263680100354634e+01 2.7456003182611258e+01 3.2500688077263615e+00 -7360 2 0.0 3.3460774192349817e+01 2.8570371572504804e+01 2.1768936348040926e+00 -7511 1 0.0 3.0020260765792603e+01 3.1128904134236254e+01 4.7689506447986130e+00 -7512 1 0.0 2.9533742612910871e+01 3.0853408452409091e+01 3.1913500929657843e+00 -2830 2 0.0 2.9235398585154105e+01 2.8137686150639059e+01 4.4801983133432497e+00 -7203 1 0.0 3.3475631271591567e+01 3.0253586956597971e+01 1.6829491350012979e+00 -7201 2 0.0 3.3696196666793263e+01 3.1181841024005625e+01 1.4267296460998495e+00 -2831 1 0.0 2.9245820098027124e+01 2.7316960046104974e+01 4.9743410890463577e+00 -2957 1 0.0 3.2464143928078848e+01 2.8864045940877180e+01 7.7156070269390113e+00 -5462 1 0.0 2.9290302056189706e+01 2.9578317992677558e+01 5.7759727122122229e+00 -7347 1 0.0 2.9544625359543911e+01 3.0459374641984287e+01 1.0455681152013817e+01 -2956 2 0.0 3.2026742858088760e+01 2.8970061841059479e+01 6.8283267595086841e+00 -2958 1 0.0 3.2359499242929139e+01 2.8280929838030541e+01 6.2385961208770455e+00 -5912 1 0.0 2.9764756353286788e+01 2.7578721831541113e+01 8.1070453514074572e+00 -6619 2 0.0 3.2570560002259114e+01 2.8508678363571473e+01 9.4834011644542855e+00 -5461 2 0.0 2.9640244055438163e+01 3.0409572765192632e+01 6.1834058587729164e+00 -7345 2 0.0 2.9911811535857900e+01 2.9508619339411055e+01 1.0364760390245960e+01 -6621 1 0.0 3.1897716751155741e+01 2.9012989122132577e+01 9.9455867408425132e+00 -5463 1 0.0 3.0539555281190843e+01 3.0045316615167923e+01 6.4547465289847441e+00 -6620 1 0.0 3.2560325540334588e+01 2.7616126065790947e+01 9.7887588907620220e+00 -3404 1 0.0 3.2978275243040230e+01 3.0692696227914535e+01 6.4517948589900422e+00 -5913 1 0.0 2.9270551304367107e+01 2.8431112592066160e+01 9.2336402301915683e+00 -5911 2 0.0 2.8979134956048533e+01 2.7769503335166284e+01 8.5668746143450925e+00 -6901 2 0.0 3.0265078726756737e+01 2.7651334735924863e+01 1.2513352029063112e+01 -6903 1 0.0 3.1134249226118332e+01 2.7554516459133346e+01 1.2859733642027807e+01 -6902 1 0.0 2.9752596020152343e+01 2.7792555275732902e+01 1.3331006026855176e+01 -7346 1 0.0 2.9922196818489979e+01 2.9141613639422740e+01 1.1303008295064215e+01 -8296 2 0.0 3.3033142100385682e+01 3.1112154788827620e+01 1.3267437562894742e+01 -4742 1 0.0 2.9006798850304929e+01 2.8738880667120792e+01 1.5288189781593369e+01 -8298 1 0.0 3.3449090041933346e+01 3.0379579747525558e+01 1.2713334206288460e+01 -4741 2 0.0 2.9574735021226662e+01 2.7887413961921336e+01 1.5394371000541549e+01 -2069 1 0.0 2.8546076988648359e+01 3.0720834458083797e+01 1.4529175112896102e+01 -4743 1 0.0 2.8985455336422646e+01 2.7331687685753561e+01 1.5983119495942368e+01 -1148 1 0.0 3.2059998064525978e+01 3.1113243271999909e+01 1.6308987985384846e+01 -5339 1 0.0 3.2626863872607707e+01 2.7437078270704365e+01 1.6399129188648413e+01 -4265 1 0.0 3.2428316015760402e+01 2.7508885952244960e+01 1.9050493494482836e+01 -7184 1 0.0 3.2031110106864674e+01 2.8840676720849032e+01 2.0934499200198648e+01 -7183 2 0.0 3.1677329914494400e+01 2.9386939284384312e+01 2.1729461898412669e+01 -5338 2 0.0 3.1945978423981913e+01 2.7379452033783217e+01 1.7046393106529731e+01 -5340 1 0.0 3.1080438372739117e+01 2.7595875163368213e+01 1.6667022855177805e+01 -7185 1 0.0 3.1887044694359354e+01 3.0298046168842671e+01 2.1360047506972947e+01 -4264 2 0.0 3.2255188626065369e+01 2.7379091329590164e+01 1.9976857144946504e+01 -1929 1 0.0 3.3588153551219811e+01 2.9626604051763596e+01 1.7369169246621766e+01 -5910 1 0.0 2.8224577290819461e+01 2.8890965831104438e+01 2.0546099442111430e+01 -3851 1 0.0 3.0042486392889749e+01 2.8365534389791527e+01 2.1958139449961262e+01 -1862 1 0.0 3.1940043801884443e+01 2.9334890942334436e+01 2.3495092849087463e+01 -1861 2 0.0 3.2267129234552570e+01 2.9267144914584140e+01 2.4489294702450273e+01 -1453 2 0.0 3.0339286428470349e+01 2.7306577694577594e+01 2.7148416635866681e+01 -1863 1 0.0 3.2795255805551726e+01 3.0054481904868791e+01 2.4659128705991328e+01 -4268 1 0.0 2.9247859981759643e+01 2.7923258491484923e+01 2.5647136779296694e+01 -8279 1 0.0 3.3261506803407556e+01 2.7694632752542212e+01 2.4339627669506033e+01 -5082 1 0.0 3.0236749513105657e+01 3.1044156385959514e+01 2.4737973002624958e+01 -3852 1 0.0 2.9068555493097179e+01 2.8119872401752680e+01 2.3118362689527835e+01 -3850 2 0.0 2.9155396547583866e+01 2.8075593889155112e+01 2.2166598870045625e+01 -4267 2 0.0 2.8468976972663761e+01 2.7970303833898551e+01 2.4956799623516272e+01 -3443 1 0.0 3.3462851082351293e+01 2.9971337023112145e+01 2.7428551827914202e+01 -1454 1 0.0 3.1300693259045499e+01 2.7376672301440902e+01 2.7353780153218658e+01 -7910 1 0.0 3.1489389930818621e+01 2.9994549033943841e+01 2.8830900009753591e+01 -7909 2 0.0 3.2456236823757337e+01 3.0024891044648207e+01 2.9033179088928478e+01 -6753 1 0.0 2.8677150466105253e+01 2.8515947231487491e+01 3.0045623319220621e+01 -7911 1 0.0 3.2645598039194070e+01 3.1038997424746846e+01 2.9159975529619331e+01 -7281 1 0.0 2.8486105484314592e+01 2.8151007520427893e+01 3.2341813690422882e+01 -6752 1 0.0 2.8983798378433544e+01 2.9639636064014340e+01 2.9021197286485648e+01 -6751 2 0.0 2.8809666561373358e+01 2.8633162770660547e+01 2.9046764301106350e+01 -1630 2 0.0 3.2085350503194746e+01 2.9700683643464604e+01 3.1891042118451647e+01 -1725 1 0.0 3.3238132086927138e+01 2.7750374191195537e+01 2.8995906143930348e+01 -6788 1 0.0 3.1635915483888365e+01 2.8264529309779721e+01 3.2598879599163951e+01 -7279 2 0.0 2.8679382573230562e+01 2.8986146001421350e+01 3.1808917032945818e+01 -1632 1 0.0 3.2371813305237403e+01 2.9729839982139030e+01 3.0950403122540799e+01 -1631 1 0.0 3.2963060991682475e+01 2.9789267562538253e+01 3.2406070902329532e+01 -7280 1 0.0 2.9485696982445489e+01 2.9292096719828024e+01 3.2318109018365732e+01 -1455 1 0.0 2.9875327109640857e+01 2.7892181929410640e+01 2.7818146422749589e+01 -6787 2 0.0 3.1440510633378178e+01 2.7401335774350187e+01 3.3048246862499639e+01 -5010 1 0.0 3.3636076213876862e+01 3.0804694980401969e+01 3.8477701726205339e+01 -4564 2 0.0 3.1227712139364638e+01 2.8773378120122132e+01 3.6409136801832929e+01 -4566 1 0.0 3.0815905092222511e+01 2.8347621755680940e+01 3.7245046799365937e+01 -6985 2 0.0 2.9992411222110665e+01 3.0836041117349009e+01 3.4764210301420277e+01 -4565 1 0.0 3.1506862037849672e+01 2.7983111522371171e+01 3.5946578761806720e+01 -389 1 0.0 3.3143032245099171e+01 2.9235697748450644e+01 3.6900515792245002e+01 -6987 1 0.0 3.0710105303627419e+01 3.0307107774897268e+01 3.5269617206045012e+01 -8233 2 0.0 2.9897503803425550e+01 2.7929789068136074e+01 3.8736839214428514e+01 -5309 1 0.0 3.3687564380347830e+01 2.9623899184236951e+01 4.2343030937563427e+01 -556 2 0.0 3.1227958013539865e+01 2.7608375760611398e+01 4.1362810574725088e+01 -557 1 0.0 3.1795461249564546e+01 2.8389714594975519e+01 4.1526503575879673e+01 -5343 1 0.0 3.2470140120424979e+01 3.1211560237025079e+01 4.3162615565420808e+01 -8235 1 0.0 3.0483800443220915e+01 2.8124188788470967e+01 3.9483367741934188e+01 -7792 2 0.0 2.8825156726465021e+01 2.8273504910390983e+01 4.3348142767703152e+01 -5308 2 0.0 3.2943375273926534e+01 3.0112934194518676e+01 4.1979195020518731e+01 -2171 1 0.0 2.9508697867107237e+01 2.9943408713022013e+01 4.3469275263776112e+01 -7793 1 0.0 2.8766630245110981e+01 2.7472482572651593e+01 4.3882778316073342e+01 -2170 2 0.0 2.9498214995829329e+01 3.0766566259986828e+01 4.3954848909992478e+01 -5310 1 0.0 3.3116581959538721e+01 3.0561075684204443e+01 4.1098729781086178e+01 -2172 1 0.0 3.0383044959525911e+01 3.1150798272393668e+01 4.3946446608458757e+01 -558 1 0.0 3.1053022512068193e+01 2.7321783135101498e+01 4.2261368023622921e+01 -8234 1 0.0 2.9328987201004757e+01 2.8670290502612161e+01 3.8839260959407483e+01 -1763 1 0.0 2.8965039494416601e+01 3.2852380649689465e+01 3.6900306536942917e+00 -1764 1 0.0 2.8484843675564537e+01 3.3967914667249168e+01 4.8231809251878364e+00 -1115 1 0.0 3.1643100307358505e+01 3.4867492403509132e+01 1.8891122408058982e+00 -6371 1 0.0 3.3545082431048669e+01 3.4506448199524783e+01 5.0481310641011481e+00 -5298 1 0.0 3.1208761276540613e+01 3.2578948763541547e+01 3.1053790057182127e+00 -5297 1 0.0 3.2459707404022332e+01 3.2248071235528933e+01 2.2742882856849831e+00 -5296 2 0.0 3.1916628621725096e+01 3.3033620987301340e+01 2.6472138826616392e+00 -6372 1 0.0 3.3045572818973824e+01 3.3586865487763951e+01 3.8308169913737382e+00 -7510 2 0.0 2.9976707180817566e+01 3.1553272433536346e+01 3.8026162767038514e+00 -6370 2 0.0 3.3805236538411940e+01 3.3742383597097252e+01 4.5151082448665560e+00 -1762 2 0.0 2.8469642300530278e+01 3.3713189951787342e+01 3.9060664798536591e+00 -719 1 0.0 2.8382770990917269e+01 3.4536831270740940e+01 2.2480277972024996e+00 -720 1 0.0 2.8204396645027579e+01 3.3939214319792654e+01 8.7732169685951500e-01 -5342 1 0.0 3.2563827468619941e+01 3.1750949746757271e+01 9.1572015576795174e-03 -718 2 0.0 2.8216441833392320e+01 3.4780951986732553e+01 1.3312102899911906e+00 -3388 2 0.0 3.1451455851629920e+01 3.2541633695311909e+01 8.3686655288203635e+00 -3390 1 0.0 3.0668463286677198e+01 3.2129560211179026e+01 7.8915893690465566e+00 -3389 1 0.0 3.2244711381230289e+01 3.2391355137272683e+01 7.8149434834893032e+00 -5662 2 0.0 2.8576181080850922e+01 3.2106735106240137e+01 1.0200087318464890e+01 -18 1 0.0 2.9107255479052125e+01 3.4102531830794121e+01 9.2916820660948503e+00 -16 2 0.0 2.9695486030742263e+01 3.4690615119714792e+01 8.7552374723788198e+00 -17 1 0.0 3.0565872184235563e+01 3.4236477039956618e+01 8.7549411171614757e+00 -7461 1 0.0 3.1818781760546699e+01 3.2486986008725800e+01 1.0395024990521387e+01 -3403 2 0.0 3.3397135257758720e+01 3.1556040730075594e+01 6.5175091403535577e+00 -3405 1 0.0 3.3655346408000312e+01 3.1982678194289498e+01 5.6490130851499361e+00 -3783 1 0.0 2.8233222133804993e+01 3.1343964222650627e+01 6.9714240946744388e+00 -2070 1 0.0 2.8435060073998009e+01 3.1813601163123295e+01 1.5586963689302761e+01 -6941 1 0.0 2.9362595506955536e+01 3.3037554577233585e+01 1.3695821353059813e+01 -2068 2 0.0 2.8935925581831217e+01 3.1577380110799808e+01 1.4767571125555557e+01 -5664 1 0.0 2.9018693398615625e+01 3.2215019152319776e+01 1.1067710876416170e+01 -1147 2 0.0 3.1705929160723656e+01 3.1981168637591288e+01 1.6246649626392905e+01 -4100 1 0.0 3.2308236156709853e+01 3.4531276360046661e+01 1.1270783104194116e+01 -1149 1 0.0 3.0991655343884212e+01 3.1888808599061662e+01 1.5657453959911715e+01 -7459 2 0.0 3.1486763497705471e+01 3.2764008218419420e+01 1.1304380103799282e+01 -7460 1 0.0 3.1938612802159064e+01 3.2147049079383130e+01 1.1938383584197990e+01 -6942 1 0.0 3.0482732092317040e+01 3.3611199904979166e+01 1.2768359306128225e+01 -2922 1 0.0 3.2981402667071904e+01 3.3531414366786656e+01 1.6113906806770970e+01 -6940 2 0.0 2.9624226268733729e+01 3.3844197671436021e+01 1.3173283626930838e+01 -7311 1 0.0 3.1970383578200902e+01 3.4820728929347418e+01 1.9008127296378809e+01 -5563 2 0.0 2.8326094936144191e+01 3.2337096818801477e+01 1.9427801875004292e+01 -3100 2 0.0 3.2748333336212283e+01 3.1879479360190899e+01 2.1000209117042015e+01 -7445 1 0.0 3.0257924104346003e+01 3.2681757476286322e+01 1.9162451570537883e+01 -7444 2 0.0 3.1146764235107231e+01 3.2960371070722836e+01 1.8861193104023990e+01 -7446 1 0.0 3.1238961622212081e+01 3.2525510245533503e+01 1.7934640157774719e+01 -3102 1 0.0 3.2477640199139515e+01 3.2408457119995070e+01 2.1796083415810973e+01 -3101 1 0.0 3.2262160098393622e+01 3.2254783388316000e+01 2.0263469573560993e+01 -5564 1 0.0 2.8269307266631078e+01 3.1372838385427468e+01 1.9555280539294984e+01 -1855 2 0.0 3.1794491891593893e+01 3.3105944119466429e+01 2.3361253472891875e+01 -3733 2 0.0 2.8680231023911734e+01 3.3846539187025307e+01 2.6774044648704830e+01 -5080 2 0.0 2.9592769721767318e+01 3.1754354495083440e+01 2.4732521918502581e+01 -1857 1 0.0 3.2421425260323382e+01 3.2832321874087242e+01 2.4085871297108156e+01 -3735 1 0.0 2.8816099204047134e+01 3.3064460047234022e+01 2.6228028128435650e+01 -1856 1 0.0 3.0917471704619381e+01 3.2733801372138693e+01 2.3479180554678432e+01 -3734 1 0.0 2.9553425269007416e+01 3.3875824109253692e+01 2.7248854779776615e+01 -2385 1 0.0 3.2075712016841727e+01 3.2621745395494827e+01 2.7222099285026466e+01 -5081 1 0.0 2.8805430965686501e+01 3.1373691970333166e+01 2.4278510188061386e+01 -5257 2 0.0 3.3175126937553031e+01 3.2560748092425278e+01 2.5861208706969357e+01 -4347 1 0.0 2.8351422633510481e+01 3.4674901533723634e+01 2.4859010729149389e+01 -1746 1 0.0 3.1745037926911799e+01 3.4788443461392632e+01 2.2844772225898868e+01 -5258 1 0.0 3.3772540626025375e+01 3.1803169505031988e+01 2.5978008243937975e+01 -5259 1 0.0 3.3840053429548895e+01 3.3288798431657142e+01 2.5733465460304881e+01 -5947 2 0.0 2.9373208520492184e+01 3.3329096142592405e+01 3.1352001865916154e+01 -5948 1 0.0 2.8577514958712566e+01 3.3128948883390208e+01 3.1977525299928363e+01 -2891 1 0.0 2.9584193150896414e+01 3.1944507620692910e+01 2.8501138328746492e+01 -6314 1 0.0 3.0730912707623812e+01 3.2679977613523782e+01 3.2374925150495883e+01 -2383 2 0.0 3.1669093110756336e+01 3.2758083065519322e+01 2.8093969556548814e+01 -5949 1 0.0 2.9183010331917256e+01 3.2904295081394409e+01 3.0480710979214873e+01 -2890 2 0.0 2.8870038540515381e+01 3.1630165458938439e+01 2.9079808484046286e+01 -2823 1 0.0 3.3532309188849297e+01 3.2572629421969481e+01 3.0765511686235122e+01 -5510 1 0.0 3.0006070488519843e+01 3.4833655938479424e+01 3.0771692312414643e+01 -2384 1 0.0 3.1780256241375348e+01 3.3703853670020990e+01 2.8421885800200428e+01 -2821 2 0.0 3.3836361471515630e+01 3.2159968008986645e+01 2.9936674564957809e+01 -6313 2 0.0 3.1574261876305691e+01 3.2604326717403616e+01 3.2869970969948369e+01 -6315 1 0.0 3.1912412509133830e+01 3.1741477245640247e+01 3.2557819215017673e+01 -2241 1 0.0 3.1807924799341251e+01 3.4245443832533383e+01 3.4743133144590288e+01 -2123 1 0.0 3.3331049074630521e+01 3.2281420756174668e+01 3.4393483412874374e+01 -1559 1 0.0 3.1869932038082872e+01 3.3827515299877220e+01 3.7375067412308496e+01 -2122 2 0.0 3.3737540075062938e+01 3.1830884983216158e+01 3.5135990632153124e+01 -2240 1 0.0 3.0662494632758246e+01 3.5044787296544548e+01 3.5533557373535587e+01 -2239 2 0.0 3.1470067661733786e+01 3.4507627494072146e+01 3.5625243080068799e+01 -2813 1 0.0 2.8677307504022735e+01 3.4714750957479751e+01 3.4584674691518984e+01 -999 1 0.0 2.8821659160673185e+01 3.2095538427170219e+01 3.5008068094755387e+01 -1558 2 0.0 3.2195804782426414e+01 3.3560188900193197e+01 3.8304933097794915e+01 -6986 1 0.0 3.0587652333027236e+01 3.1506309334436345e+01 3.4431389447829403e+01 -997 2 0.0 2.8202284067777203e+01 3.2837429491639178e+01 3.4958147423943998e+01 -1560 1 0.0 3.1285112247715997e+01 3.3553416170105791e+01 3.8747550058687850e+01 -1445 1 0.0 3.2533686699432046e+01 3.4877653940752431e+01 4.0601581986418694e+01 -8320 2 0.0 3.0757132625709112e+01 3.4094138631880490e+01 4.2527429240500624e+01 -8322 1 0.0 3.1331725770055744e+01 3.3575040476861709e+01 4.3085298069325489e+01 -1446 1 0.0 3.3751908699003934e+01 3.4279987786899511e+01 4.0115583948494518e+01 -8321 1 0.0 3.0903168082746994e+01 3.4985912107061978e+01 4.2709749354930011e+01 -6897 1 0.0 2.9279651493371222e+01 3.3086909299137389e+01 3.9854832970313396e+01 -6895 2 0.0 2.9860654335256239e+01 3.3852860076280500e+01 3.9890249672310304e+01 -6896 1 0.0 3.0343518121151330e+01 3.3836329886757838e+01 4.0806048549951257e+01 -5341 2 0.0 3.2012077459505790e+01 3.1820743689299604e+01 4.3883673460049977e+01 -1444 2 0.0 3.3472781018415823e+01 3.4908820752839837e+01 4.0726989518152749e+01 -5009 1 0.0 3.2823387591003645e+01 3.1968658623978946e+01 3.8975414618700782e+01 -2829 1 0.0 2.8348541305677770e+01 3.5093378665769059e+01 3.9978630314701519e+01 -5008 2 0.0 3.3470992144922683e+01 3.1306599197402186e+01 3.9314492395547376e+01 -1116 1 0.0 3.0810379929023640e+01 3.6066490187340527e+01 1.1882182521670752e+00 -3699 1 0.0 3.0540086176133297e+01 3.6218814452567941e+01 3.2845099264296360e+00 -3698 1 0.0 3.0516018520850047e+01 3.7611393966444410e+01 4.1194413918305814e+00 -3697 2 0.0 2.9913908023936273e+01 3.6809490935675640e+01 3.8440863859672829e+00 -1114 2 0.0 3.1605644432730543e+01 3.5820164926990600e+01 1.7476008188461680e+00 -3569 1 0.0 2.8717593885716212e+01 3.8215323392977318e+01 2.7872151556243221e+00 -3568 2 0.0 2.8649506479117573e+01 3.8851641691702945e+01 2.0520235059518472e+00 -6924 1 0.0 3.3554647835020610e+01 3.6440784409839623e+01 1.7570433623294313e+00 -3570 1 0.0 2.9097532088149151e+01 3.8305103606711413e+01 1.3028760597316305e+00 -3715 2 0.0 2.9288296774149853e+01 3.6911925732317314e+01 2.0694251717802148e-03 -8353 2 0.0 3.1916566661958242e+01 3.8454393639015358e+01 4.8835000938729483e+00 -3716 1 0.0 2.8793403394052390e+01 3.6239006535654916e+01 3.9062025598594874e-01 -8354 1 0.0 3.2687684172591261e+01 3.9016571070737001e+01 4.6235119106775802e+00 -6869 1 0.0 3.3216482259770174e+01 3.6931101114624319e+01 5.4756447576982854e+00 -1789 2 0.0 3.1158661697815045e+01 3.8824912071027541e+01 7.7858437215776934e+00 -7955 1 0.0 3.0296978237802065e+01 3.7599632683815891e+01 1.0744667126077244e+01 -4585 2 0.0 2.9019766787762688e+01 3.7357484445554135e+01 9.0368139352514891e+00 -5131 2 0.0 3.2906000529015515e+01 3.6266903310392252e+01 8.4018323147222702e+00 -5133 1 0.0 3.1990619275543352e+01 3.6598839012751462e+01 8.4800821815628424e+00 -5132 1 0.0 3.3111097917044290e+01 3.5851856735403764e+01 9.2652814769024125e+00 -6870 1 0.0 3.3517962515515293e+01 3.6216903913691048e+01 6.7886115376770180e+00 -6868 2 0.0 3.3799244812042254e+01 3.6252510648914061e+01 5.8686133219221990e+00 -4586 1 0.0 2.9213147905343927e+01 3.6403172884354639e+01 9.1143524377511245e+00 -1791 1 0.0 3.0530354831669634e+01 3.8237921012243064e+01 8.2075385995696681e+00 -79 2 0.0 2.8820007587799399e+01 3.5611545996110927e+01 6.1638404982152393e+00 -80 1 0.0 2.9399610445249692e+01 3.6008141675281202e+01 5.3837980083257957e+00 -8355 1 0.0 3.1699818510236291e+01 3.8599321039812573e+01 5.8319768650086994e+00 -81 1 0.0 2.9327778321090598e+01 3.5593105388255339e+01 6.9997113354646636e+00 -3769 2 0.0 3.1499418408884466e+01 3.7826541976674669e+01 1.6264016366233314e+01 -7954 2 0.0 3.0993183525319665e+01 3.7577121053194553e+01 1.1438723965662586e+01 -4099 2 0.0 3.2709523204155666e+01 3.5404124955081592e+01 1.0946105155779806e+01 -7956 1 0.0 3.1484953607428153e+01 3.6710010582849193e+01 1.1211175796667929e+01 -4101 1 0.0 3.3310418982106704e+01 3.5743279250603287e+01 1.1733050881030520e+01 -1458 1 0.0 2.9064760279652603e+01 3.5401155146809593e+01 1.5661263418236850e+01 -3771 1 0.0 3.1360957897126639e+01 3.8580615877448267e+01 1.5669790477042133e+01 -3770 1 0.0 3.0831261619515836e+01 3.7190000764834650e+01 1.5868841405994697e+01 -7988 1 0.0 3.2855785953624554e+01 3.6847415146290857e+01 1.5685369741138551e+01 -1456 2 0.0 2.9453237406757339e+01 3.6168844681864051e+01 1.5245512393457638e+01 -1457 1 0.0 2.9197907315170276e+01 3.6242021089082506e+01 1.4325906455680595e+01 -4776 1 0.0 3.0570055279859929e+01 3.8793963667875254e+01 1.3528538585963961e+01 -1038 1 0.0 2.8839919981563213e+01 3.8837824754653809e+01 1.6423621559275972e+01 -6374 1 0.0 2.8555917718065817e+01 3.7292433107213789e+01 2.0048620666207995e+01 -7310 1 0.0 3.3337017772922231e+01 3.5625756556847733e+01 1.9153199343641820e+01 -3996 1 0.0 2.9773798650342702e+01 3.7651633847331389e+01 1.8346025916728301e+01 -1745 1 0.0 3.1689461577772079e+01 3.5681240606600106e+01 2.1449804231234754e+01 -3995 1 0.0 3.0935683616537329e+01 3.6875153421709484e+01 1.8995578497242086e+01 -6999 1 0.0 2.8533585396184982e+01 3.7270520907440250e+01 2.1865182092133981e+01 -3994 2 0.0 3.0146835102179470e+01 3.7444022068328167e+01 1.9243067430384748e+01 -1036 2 0.0 2.8604239664243934e+01 3.8940847785041441e+01 1.7318312493514483e+01 -7309 2 0.0 3.2358060432927630e+01 3.5712402517649792e+01 1.9353314968585202e+01 -1744 2 0.0 3.1451040025980873e+01 3.5638126305340904e+01 2.2395841603605803e+01 -5093 1 0.0 2.9868421981062038e+01 3.9016541157961868e+01 2.3455069461052961e+01 -5178 1 0.0 3.2293959536356461e+01 3.6244711927211959e+01 2.6823116176525687e+01 -5177 1 0.0 3.1738922482998213e+01 3.6557515645130039e+01 2.5396139346320382e+01 -5176 2 0.0 3.2346170919930294e+01 3.6830276072472472e+01 2.6072309935973884e+01 -6998 1 0.0 2.9932196685268586e+01 3.6900515876932424e+01 2.2369593510988615e+01 -8010 1 0.0 3.1823447351118389e+01 3.8430290304519652e+01 2.6887692145655041e+01 -4346 1 0.0 2.8227944823531050e+01 3.5882059980876207e+01 2.3772999078417953e+01 -6997 2 0.0 2.9150081480985893e+01 3.7388605239682192e+01 2.2632679812003545e+01 -8538 1 0.0 3.3804409631803566e+01 3.7313074456378139e+01 2.5091828638310268e+01 -1828 2 0.0 2.8414143071791990e+01 3.8441835149277530e+01 3.0120300033211617e+01 -1470 1 0.0 3.1644884660006486e+01 3.5692688398120268e+01 2.9481600311942994e+01 -8498 1 0.0 2.8381084153485521e+01 3.8926066018377306e+01 2.8222846099401643e+01 -5511 1 0.0 3.0566280915632401e+01 3.6188937690518387e+01 3.1375476246773019e+01 -1830 1 0.0 2.9009029509445462e+01 3.8015728193595372e+01 3.0752499355029283e+01 -1469 1 0.0 3.2904304617800761e+01 3.5998091769003551e+01 2.8747440809851785e+01 -2347 2 0.0 3.0502271231769782e+01 3.7276326100063578e+01 3.2829985946249195e+01 -1468 2 0.0 3.1996604103356823e+01 3.5525709501499485e+01 2.8593160315830861e+01 -5509 2 0.0 3.0305471549204931e+01 3.5728616993368988e+01 3.0539573061317512e+01 -2783 1 0.0 3.3385910362143626e+01 3.7384486500393656e+01 3.3032833326962404e+01 -1355 1 0.0 3.3480055693442473e+01 3.9118585499027688e+01 3.0627062819206067e+01 -3435 1 0.0 3.1135384228519772e+01 3.8660034824842398e+01 3.5943033969812973e+01 -4930 2 0.0 3.0604498337001193e+01 3.8437637690523623e+01 3.7575575341971458e+01 -4932 1 0.0 3.0019805842605127e+01 3.9077195623538806e+01 3.8030491781062068e+01 -3433 2 0.0 3.1234833368601073e+01 3.8873215117876569e+01 3.4939352062844591e+01 -6659 1 0.0 3.2583903928824249e+01 3.5920169421281351e+01 3.6871904522692660e+01 -2349 1 0.0 3.0772641281731719e+01 3.8074740072661491e+01 3.3430075261664953e+01 -4931 1 0.0 3.1328441310441519e+01 3.8128508813097120e+01 3.8152912467423178e+01 -2348 1 0.0 2.9948986112965947e+01 3.6799290056771838e+01 3.3453685422596337e+01 -6658 2 0.0 3.3350756616527683e+01 3.6528369263374763e+01 3.6754623100572942e+01 -2784 1 0.0 3.2363103330388128e+01 3.6364084673576798e+01 3.3270436219960814e+01 -2814 1 0.0 2.8410553783076807e+01 3.5928380436460941e+01 3.5548643366408996e+01 -2782 2 0.0 3.3234543071334421e+01 3.6584510937642847e+01 3.3558272211500764e+01 -2812 2 0.0 2.9004057201262910e+01 3.5641922667870276e+01 3.4762086963551411e+01 -6660 1 0.0 3.3355430396769584e+01 3.6789125976543367e+01 3.5817696902383759e+01 -7042 2 0.0 3.0104231775161651e+01 3.7193069374366310e+01 4.1147981972506201e+01 -7043 1 0.0 3.0775957422793830e+01 3.7497567513295309e+01 4.0463650154610988e+01 -7044 1 0.0 2.9425333028042306e+01 3.6806115703403790e+01 4.0571021050965982e+01 -3717 1 0.0 2.8864434237378305e+01 3.7489591502605961e+01 4.4013343453891920e+01 -8491 2 0.0 3.2429948052865726e+01 3.7953421418386249e+01 3.9557814104958027e+01 -8493 1 0.0 3.3083788702284217e+01 3.7425412304542213e+01 3.8988212471389090e+01 -6596 1 0.0 3.2318827128811598e+01 3.7528662185653637e+01 4.3178600983977574e+01 -6597 1 0.0 3.3047709307676662e+01 3.6477233078981193e+01 4.2348196134246535e+01 -6595 2 0.0 3.2745723083601838e+01 3.6641222176142797e+01 4.3252683000630356e+01 -8492 1 0.0 3.2889496368388059e+01 3.8792520004854353e+01 3.9723665956732148e+01 -717 1 0.0 3.3234263722479888e+01 4.0687469215038817e+01 2.5238404468264464e+00 -716 1 0.0 3.1880930807691875e+01 4.1000803678752035e+01 2.0179946438701926e+00 -715 2 0.0 3.2738322606010321e+01 4.1393184715048818e+01 2.0540292531993414e+00 -1282 2 0.0 3.3033235355888195e+01 4.2666376786586142e+01 4.5873653442552360e+00 -2754 1 0.0 3.3130787488905739e+01 4.2289107350824132e+01 5.0336000577941653e-01 -8581 2 0.0 3.0132638675470822e+01 4.0848772520690886e+01 1.1014163451620462e-01 -1418 1 0.0 2.9927226805089187e+01 4.2609892715629627e+01 2.9864118916263140e+00 -1284 1 0.0 3.2489711092219402e+01 4.2540698740874063e+01 3.8524790699483811e+00 -7158 1 0.0 2.9273045363969342e+01 4.1086187178833335e+01 1.6513735790615689e+00 -7157 1 0.0 2.8886131737662776e+01 4.0560639862918705e+01 2.9528159211679847e+00 -7156 2 0.0 2.8937869824467928e+01 4.1409538398617187e+01 2.5414062952521994e+00 -8436 1 0.0 3.3781534131927877e+01 4.1795805386753415e+01 7.0576830602035354e+00 -8434 2 0.0 3.3354341510967835e+01 4.0958133834989781e+01 7.2942124793530736e+00 -295 2 0.0 3.0687015931261588e+01 4.1966014022491386e+01 6.3910038183731510e+00 -296 1 0.0 2.9804900868602036e+01 4.1671221369222010e+01 6.1339404040624732e+00 -1790 1 0.0 3.1029641750814534e+01 3.9705566420253426e+01 8.2192602117984457e+00 -297 1 0.0 3.1172842478146187e+01 4.1195698201731574e+01 6.7766468958083816e+00 -2584 2 0.0 3.1671217617695930e+01 4.2455091699116579e+01 1.0521432712083389e+01 -2585 1 0.0 3.2553750600996523e+01 4.2748784750437963e+01 1.0406370344100990e+01 -251 1 0.0 3.3087525307774079e+01 3.9660881784304216e+01 1.0504651978753643e+01 -2586 1 0.0 3.1833968173748573e+01 4.1476918577514283e+01 1.0713109827068175e+01 -1283 1 0.0 3.2440968711313211e+01 4.2364364783967204e+01 5.2896472139731410e+00 -4008 1 0.0 3.2532515280742622e+01 4.0757154918622348e+01 1.6103626944761636e+01 -4775 1 0.0 2.9696312741878955e+01 3.9859479194381102e+01 1.4160380930125271e+01 -4774 2 0.0 3.0655304010120858e+01 3.9552980467212706e+01 1.4091056588322079e+01 -252 1 0.0 3.1919943212940154e+01 3.9259832387106904e+01 1.1504595961264263e+01 -5361 1 0.0 2.9173847852033902e+01 4.1051150869257498e+01 1.1068603812879326e+01 -6964 2 0.0 3.3256911986949618e+01 4.1224865924162359e+01 1.4454186550673276e+01 -6965 1 0.0 3.2477743595418595e+01 4.1034150701782607e+01 1.3868094777549585e+01 -6966 1 0.0 3.3413310162767701e+01 4.2203175474955458e+01 1.4376613805155422e+01 -5359 2 0.0 2.8259179299369318e+01 4.1074496956894230e+01 1.1380855430834588e+01 -250 2 0.0 3.2471745212668964e+01 4.0034879043712266e+01 1.1187433610405840e+01 -607 2 0.0 3.0257512282936119e+01 4.2532870508254476e+01 2.0164923565475689e+01 -2800 2 0.0 3.1456127931580777e+01 3.9931008628774443e+01 1.9687504018551323e+01 -609 1 0.0 3.0792522217327303e+01 4.1750887274368914e+01 2.0483114621766127e+01 -4006 2 0.0 3.2558174079779810e+01 4.0711086629677993e+01 1.7143958969344446e+01 -2212 2 0.0 2.9850822831004223e+01 4.1834216293938759e+01 1.7390121720023437e+01 -2802 1 0.0 3.1462675707417830e+01 4.0331129895945040e+01 1.8801111980705709e+01 -4007 1 0.0 3.2997123557170802e+01 4.1572832692336867e+01 1.7452287034209249e+01 -2214 1 0.0 2.9916298514271997e+01 4.2237742883008416e+01 1.8278284512270691e+01 -2213 1 0.0 3.0753479908920752e+01 4.1642790065122909e+01 1.7128727824150317e+01 -84 1 0.0 3.3579582168671884e+01 4.0159308342932079e+01 2.0381794923579115e+01 -1037 1 0.0 2.8988156834559764e+01 3.9819437414192436e+01 1.7579900931908259e+01 -2801 1 0.0 3.0771565652788649e+01 3.9210743059343208e+01 1.9479047081618067e+01 -857 1 0.0 3.2524841913483961e+01 4.2222012934114730e+01 2.5613236984655984e+01 -4065 1 0.0 2.8419218150894814e+01 4.0690432520071589e+01 2.3537506922288767e+01 -5092 2 0.0 3.0161117279457070e+01 3.9885304307657059e+01 2.3856191549064199e+01 -5094 1 0.0 3.0174181005410237e+01 3.9745646125878316e+01 2.4832683935386395e+01 -8499 1 0.0 2.9459740502906975e+01 3.9603518617597736e+01 2.7317077092756826e+01 -8009 1 0.0 3.2155886674426789e+01 3.9943551825770029e+01 2.6807700319821738e+01 -8497 2 0.0 2.8506433582883300e+01 3.9466050510987841e+01 2.7399643034874885e+01 -5218 2 0.0 3.3036587295010762e+01 3.9843335364255651e+01 2.3719493880628658e+01 -5220 1 0.0 3.3341505036857733e+01 4.0322708847797443e+01 2.2951200584013417e+01 -5489 1 0.0 3.3575665754247140e+01 4.0455629834333031e+01 2.5311577637895475e+01 -8008 2 0.0 3.1472146542824490e+01 3.9318793532053306e+01 2.7140030970519941e+01 -5219 1 0.0 3.2095533256053329e+01 3.9668465624473200e+01 2.3500478060880710e+01 -5488 2 0.0 3.3615899758674509e+01 4.0813761168607655e+01 2.6255698136001655e+01 -1860 1 0.0 3.0851844314083959e+01 4.0914349718130573e+01 3.0589663775739012e+01 -8327 1 0.0 3.3363679832781536e+01 4.2769594308794147e+01 3.2158563854238892e+01 -1859 1 0.0 3.0963168211867501e+01 4.2093565017012367e+01 3.1651934800990830e+01 -1858 2 0.0 3.0374481599645950e+01 4.1406757976231027e+01 3.1285390124826314e+01 -2086 2 0.0 3.2221584767994457e+01 4.0173479268438996e+01 2.9780936624539486e+01 -2088 1 0.0 3.1830191886314687e+01 3.9667460455564310e+01 2.9024086834032055e+01 -2087 1 0.0 3.2560804405086060e+01 4.1027716347997654e+01 2.9394936109370118e+01 -8326 2 0.0 3.2468791542790775e+01 4.3059016503820324e+01 3.2330083710413504e+01 -1895 1 0.0 2.8758163455000489e+01 4.1986637009093315e+01 3.0327506712067798e+01 -1896 1 0.0 2.8215577611788397e+01 4.1000749470258299e+01 2.9306327438622553e+01 -4022 1 0.0 2.9441470822511068e+01 4.0851157651354271e+01 3.3110565440974796e+01 -7258 2 0.0 3.1826066342861907e+01 4.1752599260508440e+01 3.7267153716849194e+01 -4023 1 0.0 2.9131166525819019e+01 4.1837105431609203e+01 3.4361174704360863e+01 -7260 1 0.0 3.0988506443185617e+01 4.1259036748980108e+01 3.7297230327881181e+01 -7259 1 0.0 3.2532883309318386e+01 4.1170048552805014e+01 3.6842557155560826e+01 -3434 1 0.0 3.0903439377175992e+01 3.9730223238744180e+01 3.4737104399168558e+01 -8194 2 0.0 2.8945155258968963e+01 4.0728302896400052e+01 3.7821321082726357e+01 -8196 1 0.0 2.8479394591405033e+01 4.1503891088607588e+01 3.8220608488450125e+01 -8195 1 0.0 2.8292236237616066e+01 4.0562386032524827e+01 3.7070385423930304e+01 -4021 2 0.0 2.9381498157571865e+01 4.0878645840101697e+01 3.4085858766265105e+01 -1452 1 0.0 3.1418735124117639e+01 4.2865873108724038e+01 3.5797405236157644e+01 -5300 1 0.0 3.1312000593379668e+01 4.2310377503326528e+01 4.2259742356676668e+01 -1554 1 0.0 2.8614066003573779e+01 4.0224057524910741e+01 4.2349725113896667e+01 -939 1 0.0 3.2994046060751565e+01 4.0983190613327835e+01 4.0529179508363313e+01 -1706 1 0.0 3.3264473659917428e+01 3.9559854541737650e+01 4.3177794070956708e+01 -937 2 0.0 3.3391913734532750e+01 4.0598356833938723e+01 3.9755342748515730e+01 -1707 1 0.0 3.1916320021880814e+01 4.0013171110461357e+01 4.2553612333412417e+01 -1705 2 0.0 3.2334314673059687e+01 3.9448767838942032e+01 4.3227800469274769e+01 -5299 2 0.0 3.1459840058702451e+01 4.1558133570100786e+01 4.1639507523084077e+01 -2752 2 0.0 3.2994894734648739e+01 4.2698349144993799e+01 4.4245982653208955e+01 -5301 1 0.0 3.0553788502730782e+01 4.1212119595022955e+01 4.1612907693484004e+01 -1552 2 0.0 2.9047712363975709e+01 4.0108747047220497e+01 4.1476808200267428e+01 -2753 1 0.0 3.3115103322928029e+01 4.1925797010789445e+01 4.3677748037267691e+01 -8582 1 0.0 3.0071031212759216e+01 4.1676346201247767e+01 4.4320931130198900e+01 -1553 1 0.0 2.9217265004312157e+01 3.9167069805280263e+01 4.1284150108694263e+01 -938 1 0.0 3.2825887565063049e+01 4.0958067798484151e+01 3.9028329676270531e+01 -8583 1 0.0 3.0803297879144171e+01 4.0298589548983550e+01 4.4303954591531209e+01 -7404 1 0.0 2.9191414017177561e+01 4.4756264266426001e+01 4.0720919738764856e+00 -5288 1 0.0 3.2894499530071315e+01 4.4742541637329460e+01 3.2015370306935909e+00 -8445 1 0.0 2.8280022354456321e+01 4.4280126318646232e+01 4.5278231638391064e-01 -3236 1 0.0 3.1866895171134132e+01 4.5769101166064459e+01 8.6839148568579150e-01 -1417 2 0.0 3.0247423105959452e+01 4.3531945849219206e+01 3.1665687503821598e+00 -1419 1 0.0 3.0403589819828913e+01 4.4044582558776824e+01 2.3555079177452285e+00 -3235 2 0.0 3.1498759152500284e+01 4.5963511734411234e+01 -2.1439989412271987e-02 -5287 2 0.0 3.2846328379103618e+01 4.5412555513758186e+01 2.5406029517984541e+00 -4032 1 0.0 2.8458255121431883e+01 4.6231025006222744e+01 2.5806432377121180e-01 -4031 1 0.0 2.8207638455310871e+01 4.6256099181891678e+01 1.6895667521850704e+00 -4030 2 0.0 2.8860228912482320e+01 4.5870902608031422e+01 1.0862802362837980e+00 -7402 2 0.0 2.8623169375627921e+01 4.5383659321856328e+01 4.5890931390774066e+00 -6075 1 0.0 3.1954118191800106e+01 4.6514038798513575e+01 4.1814383014323075e+00 -5289 1 0.0 3.3730563830817658e+01 4.5828044829750681e+01 2.2159514522377992e+00 -8443 2 0.0 2.8230048779750799e+01 4.3333837294868687e+01 1.5749718477203284e-01 -6010 2 0.0 2.8864065589193316e+01 4.6104451807423061e+01 7.4866343465413578e+00 -600 1 0.0 3.0770399294554760e+01 4.3181088186569433e+01 7.4438887120659158e+00 -599 1 0.0 3.1181435085406193e+01 4.3441188414033363e+01 8.9271898300568644e+00 -932 1 0.0 3.2744072227228628e+01 4.3948608337159854e+01 7.7324024853886133e+00 -598 2 0.0 3.0976824790751827e+01 4.3946130639261092e+01 8.1098503693453985e+00 -7403 1 0.0 2.9126209358031524e+01 4.5653617922963434e+01 5.4243863707625497e+00 -6011 1 0.0 2.9495239956786790e+01 4.5635666325247229e+01 8.0075131785418545e+00 -931 2 0.0 3.3736371082688059e+01 4.3776640308313702e+01 7.5573755138408405e+00 -5828 1 0.0 3.2078324706626248e+01 4.6587837393453789e+01 9.9112940767703321e+00 -5827 2 0.0 3.1718427900189226e+01 4.6905817106767927e+01 1.0818902012449669e+01 -6599 1 0.0 2.9300775786104726e+01 4.6819531620615678e+01 1.5504513480592045e+01 -5829 1 0.0 3.1321254086458726e+01 4.6062113279669873e+01 1.1173366575410812e+01 -791 1 0.0 3.0991503406727141e+01 4.4412527590923759e+01 1.2971693567364463e+01 -5492 1 0.0 3.0631272300132139e+01 4.5165902062819157e+01 1.5608062840575871e+01 -792 1 0.0 3.0837303331050293e+01 4.3822897328238589e+01 1.1535924561141867e+01 -5491 2 0.0 3.0579512366266677e+01 4.4230115024937071e+01 1.5906071231252636e+01 -3201 1 0.0 2.8701202361694438e+01 4.3963720128312126e+01 1.2461611259885247e+01 -790 2 0.0 3.0683505252575326e+01 4.4605885325354841e+01 1.2088422855747110e+01 -5266 2 0.0 3.3283677723590159e+01 4.4375440273827252e+01 1.3916473798152944e+01 -7698 1 0.0 3.3044912407473731e+01 4.6694758750140139e+01 1.3480518441745376e+01 -5268 1 0.0 3.3625155154572546e+01 4.4252465139940504e+01 1.4827111511998538e+01 -5493 1 0.0 2.9713529009912062e+01 4.3957151481789445e+01 1.6185615155495064e+01 -608 1 0.0 3.0552736446701772e+01 4.3278647181268880e+01 2.0719678187823224e+01 -7139 1 0.0 3.2659801259680847e+01 4.3844776613359464e+01 1.8641892785318692e+01 -7686 1 0.0 3.2895123926195573e+01 4.4969480944445543e+01 2.0684616230422513e+01 -3184 2 0.0 3.0323440325374225e+01 4.7015885987289828e+01 2.1289873182593766e+01 -7140 1 0.0 3.1838161812013460e+01 4.3764099767281422e+01 1.7220314595408489e+01 -7684 2 0.0 3.3503089668409210e+01 4.5006596220006358e+01 1.9948812292260744e+01 -7138 2 0.0 3.2678532680839233e+01 4.3524717564904073e+01 1.7691858384072553e+01 -3186 1 0.0 3.0014876050303698e+01 4.6848616822577178e+01 2.0413339840560948e+01 -7685 1 0.0 3.3619251684011346e+01 4.5911159634358192e+01 1.9683936077465823e+01 -6972 1 0.0 2.8363332092125155e+01 4.6958592563776342e+01 1.7941038033221513e+01 -170 1 0.0 3.1294561436103699e+01 4.3428823344000271e+01 2.7219884874286620e+01 -276 1 0.0 3.1246231740788524e+01 4.4187851614856669e+01 2.3065610805238823e+01 -858 1 0.0 3.2923993064309045e+01 4.3731143243729100e+01 2.5502192715848338e+01 -5997 1 0.0 3.3584093524052513e+01 4.5771514457683558e+01 2.2688427750854306e+01 -6888 1 0.0 2.9523618967069140e+01 4.6739297067984459e+01 2.5540077146795536e+01 -7736 1 0.0 3.0112702615610807e+01 4.4498048511533860e+01 2.5713597118096214e+01 -7737 1 0.0 2.8837368711476838e+01 4.4597437412417420e+01 2.4597570981229637e+01 -7735 2 0.0 2.9714630794098326e+01 4.4942287398712409e+01 2.4922122328445639e+01 -856 2 0.0 3.2202279594145935e+01 4.3139505820896105e+01 2.5729915723818284e+01 -274 2 0.0 3.1419440944929782e+01 4.4523155367401635e+01 2.2169908533832757e+01 -275 1 0.0 3.0933709489450486e+01 4.5352617488610669e+01 2.2150290420442612e+01 -7747 2 0.0 2.8946408071681912e+01 4.6949048268159920e+01 3.1331125902057011e+01 -7749 1 0.0 2.9796910130547420e+01 4.6551687036030202e+01 3.1543126774903374e+01 -7748 1 0.0 2.8294716198820900e+01 4.6588101023428031e+01 3.1909129734821423e+01 -4042 2 0.0 3.0494821588022653e+01 4.6786983154939712e+01 2.8498215793083553e+01 -8578 2 0.0 3.1493167773650732e+01 4.5645022493672087e+01 3.2674268603901211e+01 -4044 1 0.0 3.0487889478806842e+01 4.5749902663820045e+01 2.8369794579484335e+01 -171 1 0.0 3.0172077235312109e+01 4.3151853141960785e+01 2.8317597211962884e+01 -3114 1 0.0 2.8393463728804250e+01 4.5306633723911261e+01 2.9686240990599007e+01 -169 2 0.0 3.0595343918620166e+01 4.3858575023153563e+01 2.7752960130415843e+01 -8328 1 0.0 3.2417262648692144e+01 4.4040561310800904e+01 3.2184414145968603e+01 -1451 1 0.0 3.1672317729565712e+01 4.3255934955363863e+01 3.4349386460535527e+01 -3062 1 0.0 3.2637385581981640e+01 4.4785607584987183e+01 3.6940557340594481e+01 -3061 2 0.0 3.2998039618531720e+01 4.4646402154632831e+01 3.7818948143167603e+01 -3063 1 0.0 3.3394475814280639e+01 4.5555482706502616e+01 3.8020909754473777e+01 -8579 1 0.0 3.2036057371905308e+01 4.6228161950636242e+01 3.3245851541934641e+01 -4195 2 0.0 2.8565013415860509e+01 4.3522245466304348e+01 3.4864649799851705e+01 -5741 1 0.0 2.8858634856374849e+01 4.6179519356534861e+01 3.8086496190071117e+01 -4197 1 0.0 2.9383390842506895e+01 4.3882273959888849e+01 3.5246762276164418e+01 -1450 2 0.0 3.1387756474532324e+01 4.3643031185997522e+01 3.5180628741210157e+01 -629 1 0.0 3.0608289596748907e+01 4.4572544935793189e+01 3.8204358068748121e+01 -8580 1 0.0 3.1056051737405014e+01 4.5208832966917441e+01 3.3463789759896258e+01 -630 1 0.0 2.9720941669632868e+01 4.3548856250721748e+01 3.8942312826259695e+01 -3548 1 0.0 3.1123662738681798e+01 4.5092612943083736e+01 4.2281948605933948e+01 -3237 1 0.0 3.2207932213793370e+01 4.6496146683494793e+01 4.4235253066023233e+01 -1590 1 0.0 2.9887056755675708e+01 4.3888236248504562e+01 4.3752522636818441e+01 -3549 1 0.0 3.0861568567256178e+01 4.5172264377941289e+01 4.0726121828011301e+01 -3547 2 0.0 3.1278022031204944e+01 4.5625553663001483e+01 4.1461314199808385e+01 -1588 2 0.0 3.0682476136709791e+01 4.3537696077457831e+01 4.3317954720548741e+01 -1589 1 0.0 3.1446643925896971e+01 4.3563780378964495e+01 4.3962464885204469e+01 -628 2 0.0 2.9853993455026341e+01 4.4516365507725666e+01 3.8788881846247605e+01 -327 1 0.0 3.6553792724993322e+01 3.1605504209479727e+00 2.2082509268715034e-01 -1761 1 0.0 3.8921852094877480e+01 3.2619180539474835e-01 1.8744646650134058e+00 -2936 1 0.0 3.5597705643407195e+01 2.8737720603940500e+00 2.2795929343559687e+00 -7329 1 0.0 3.7199591996488188e+01 2.4299028430894460e+00 4.4354142344857124e+00 -2937 1 0.0 3.4744561590491855e+01 1.7541277816236827e+00 2.7031885018768449e+00 -2935 2 0.0 3.5273606728712203e+01 2.4641939145517902e+00 3.0921090034903118e+00 -6822 1 0.0 3.6081971887258447e+01 -2.1942913248837942e-01 1.2341342861730697e+00 -6387 1 0.0 3.3948266241348342e+01 5.1921206614137183e-01 1.8145633297936148e-01 -7327 2 0.0 3.7438554633806639e+01 2.1121681791914151e+00 5.3344538752405306e+00 -409 2 0.0 3.4949912790505302e+01 3.5051440417713788e+00 6.2083972151945845e+00 -6839 1 0.0 3.7596238604744343e+01 1.5236139234626198e+00 1.0519431223302192e+01 -6497 1 0.0 3.8948208794155320e+01 1.6993368407453180e+00 8.7970336434490992e+00 -3359 1 0.0 3.4351139153311983e+01 5.5012108945557037e-01 8.8997541137353924e+00 -3360 1 0.0 3.5524123496869123e+01 5.3957113740196416e-01 9.8807958273134506e+00 -6838 2 0.0 3.7502624973067583e+01 9.0808220678876439e-01 9.7955796992283144e+00 -410 1 0.0 3.4339241754961364e+01 2.9606376585872232e+00 5.6777263823993405e+00 -7328 1 0.0 3.6694256694143498e+01 2.6087852344529283e+00 5.7281404484845710e+00 -6840 1 0.0 3.7883660967036128e+01 1.4971317461157096e-01 1.0261814621157217e+01 -6309 1 0.0 3.8867791978790628e+01 3.3751058244217793e+00 5.3866198375608638e+00 -3358 2 0.0 3.4834138857058583e+01 -5.9498931750015249e-02 9.5436859179837477e+00 -5062 2 0.0 3.5433244492120835e+01 1.7835690672771705e+00 1.2098438762327982e+01 -2934 1 0.0 3.6405176628731788e+01 2.3078992080099767e+00 1.5260489839801734e+01 -6429 1 0.0 3.7104739331642776e+01 3.2196415588995275e-01 1.5815711783012127e+01 -6427 2 0.0 3.6212320088988918e+01 1.2383866970753543e-01 1.5427358381130844e+01 -5064 1 0.0 3.4685035834709765e+01 1.2769621094192372e+00 1.2516755855448524e+01 -2932 2 0.0 3.6559579165713750e+01 2.9225696406447530e+00 1.4560353225349751e+01 -2933 1 0.0 3.7308974740742478e+01 3.3878075199160946e+00 1.4857673138369236e+01 -8036 1 0.0 3.4504072746465923e+01 3.3495492793065282e+00 1.1170112579409803e+01 -5063 1 0.0 3.5837095876005975e+01 2.2490797921882395e+00 1.2849890423081057e+01 -5069 1 0.0 3.9192574325745539e+01 9.8001997432039500e-01 1.5732321166980828e+01 -5068 2 0.0 3.8657804941420075e+01 4.9379811973040699e-01 1.6349326867567896e+01 -67 2 0.0 3.5903885368167934e+01 2.5389904266431600e+00 1.9352885381255810e+01 -587 1 0.0 3.6776007377893784e+01 3.3441614480544630e+00 2.0931612281631384e+01 -3058 2 0.0 3.8271230271266930e+01 1.3892424998871409e+00 1.9051776563810336e+01 -69 1 0.0 3.5121377915210033e+01 1.9084491274827107e+00 1.9235234040628800e+01 -3059 1 0.0 3.8503182552015907e+01 1.1032740659439901e+00 1.8128413324539039e+01 -3060 1 0.0 3.7404165613347729e+01 1.8081913147279347e+00 1.8951746951096691e+01 -68 1 0.0 3.5689586932454851e+01 3.3129047165316208e+00 1.8798169331957716e+01 -6969 1 0.0 3.9350051195479935e+01 7.3220073372163563e-01 2.0388239192433019e+01 -455 1 0.0 3.5281876824115685e+01 1.1305261962895723e+00 2.6193767668882913e+01 -456 1 0.0 3.5724367659136945e+01 1.4028445526854189e-01 2.7276126754101643e+01 -1850 1 0.0 3.8596389072589552e+01 7.4049224639498035e-03 2.4215731619188364e+01 -8409 1 0.0 3.6983222766620635e+01 6.5342560396476546e-01 2.5054549632510533e+01 -8407 2 0.0 3.7445848107695696e+01 1.3761292891290706e+00 2.4598301886854166e+01 -8408 1 0.0 3.7341268694701100e+01 2.1223353174566020e+00 2.5183634949434015e+01 -454 2 0.0 3.5614528744676420e+01 2.1505799920133595e-01 2.6321531837437004e+01 -6934 2 0.0 3.4506969316882945e+01 2.8265830269563383e+00 2.6889338162628000e+01 -6672 1 0.0 3.4554558311022419e+01 3.4222218717866082e+00 2.3385129118666850e+01 -2304 1 0.0 3.9331678599301604e+01 3.3085132786663993e+00 2.6338517752710484e+01 -515 1 0.0 3.5554050861297767e+01 3.2440509064970193e+00 3.2356732096102718e+01 -1651 2 0.0 3.9151409844602782e+01 5.8766900776521014e-01 3.0025611845531639e+01 -5362 2 0.0 3.7971449837011747e+01 4.2750817155957832e-01 3.2426055658736075e+01 -1652 1 0.0 3.9392918677810336e+01 1.5405458387772715e+00 3.0002591295407438e+01 -514 2 0.0 3.4972215590966634e+01 3.5384056392801373e+00 3.1554197278595854e+01 -5363 1 0.0 3.8597067254751977e+01 3.6927309669277153e-01 3.1583715526788886e+01 -4740 1 0.0 3.6448354991656949e+01 2.0951149048195012e+00 2.8876528175805603e+01 -4738 2 0.0 3.6262793190599979e+01 3.0263443655536695e+00 2.9136808157150778e+01 -4739 1 0.0 3.5890001458122519e+01 3.1025672616607318e+00 3.0032945118111542e+01 -6936 1 0.0 3.5152493408125864e+01 2.9176754754546823e+00 2.7670152782420669e+01 -762 1 0.0 3.7189435525389712e+01 2.1013926089164148e+00 3.2962813821845117e+01 -6366 1 0.0 3.7592193173897769e+01 -1.7831251657382860e-01 2.9133601795873563e+01 -5364 1 0.0 3.7321646073337490e+01 -3.1858675707604106e-01 3.2609577267880383e+01 -3625 2 0.0 3.8201658047833270e+01 6.6683888148969173e-01 3.6540824781081241e+01 -1183 2 0.0 3.5355003305889809e+01 2.1124127967575697e+00 3.5873165400195589e+01 -3627 1 0.0 3.8655813170920169e+01 1.6513608082564013e-01 3.5864916203905182e+01 -1184 1 0.0 3.5429791652250664e+01 1.2992206146186989e+00 3.6469073350116318e+01 -1185 1 0.0 3.4408375527616435e+01 2.1953687450161068e+00 3.5706047081897168e+01 -2697 1 0.0 3.6944713348622834e+01 1.8893391761937040e-01 3.8012900113828508e+01 -760 2 0.0 3.6773463045169692e+01 2.8099266781628018e+00 3.3509744777059836e+01 -761 1 0.0 3.6267174001027549e+01 2.2461819620208643e+00 3.4221453756023138e+01 -1968 1 0.0 3.9312951572027245e+01 -1.4068245184539788e-01 3.3583943996749795e+01 -3626 1 0.0 3.8977992489553969e+01 1.2002377161913065e+00 3.6927932902566809e+01 -6675 1 0.0 3.4873720308175166e+01 2.3637292606544524e+00 4.0683268964739298e+01 -488 1 0.0 3.5680784692427764e+01 2.5596502957164731e+00 4.2861496415396218e+01 -6673 2 0.0 3.5173026388482370e+01 2.2251349772503501e+00 3.9770542179155868e+01 -6806 1 0.0 3.7858347055564423e+01 3.0866075799683568e+00 4.2992976620897977e+01 -6807 1 0.0 3.7754293786531925e+01 1.5653052822253954e+00 4.3296980480836140e+01 -487 2 0.0 3.4797219693702928e+01 2.6705524554874382e+00 4.2446807857381586e+01 -6805 2 0.0 3.7248324957380824e+01 2.4391996532496338e+00 4.3375235641859092e+01 -13 2 0.0 3.8285198458336517e+01 -3.0478452017845714e-02 4.3007015297543077e+01 -6674 1 0.0 3.4371916367603397e+01 2.1998807287482247e+00 3.9159631216011519e+01 -14 1 0.0 3.9260243791772339e+01 -1.8620418282292031e-01 4.2759860859946727e+01 -2696 1 0.0 3.6137943903228262e+01 7.3172858441527011e-01 3.9276406529850306e+01 -489 1 0.0 3.4159323371959019e+01 2.1407708772134990e+00 4.3062002010167205e+01 -300 1 0.0 3.6386960778050025e+01 3.4407551226682678e+00 3.8956406583511722e+01 -2695 2 0.0 3.6430809100970180e+01 -6.0461677167076566e-02 3.8790690684534610e+01 -5144 1 0.0 3.9381131494108317e+01 5.9582318542048611e+00 2.5634786637778850e-02 -325 2 0.0 3.6098343854918042e+01 3.8243100929438683e+00 7.9609098306747428e-01 -6708 1 0.0 3.6464579719731027e+01 5.9367342764217073e+00 4.5049802252362108e+00 -4418 1 0.0 3.8312630890534088e+01 5.9872462409878358e+00 2.1184659523516860e+00 -326 1 0.0 3.5300075986263082e+01 4.1689569419615271e+00 3.3204259830010097e-01 -6591 1 0.0 3.8339175934867143e+01 7.0796434377742274e+00 3.8882407754400337e+00 -4417 2 0.0 3.8004337149455992e+01 5.9730998506761326e+00 1.1652404782068047e+00 -4419 1 0.0 3.7423400635593097e+01 5.1369589320442914e+00 1.1533235110175866e+00 -6590 1 0.0 3.8691726676769839e+01 5.6188468279934742e+00 4.5619005692561929e+00 -6589 2 0.0 3.7990690814716196e+01 6.1419179143169194e+00 3.9882883568557173e+00 -6706 2 0.0 3.5560376656393281e+01 5.7723812245347093e+00 4.8068114414058094e+00 -6707 1 0.0 3.5229546264202014e+01 6.6395468861479348e+00 5.0970911229428371e+00 -411 1 0.0 3.5195141596572491e+01 4.3545354031626333e+00 5.7200228746752000e+00 -5844 1 0.0 3.4126466902600072e+01 6.8932949646395816e+00 7.5474762949922916e+00 -1618 2 0.0 3.7024502197827090e+01 6.9630479681758928e+00 8.3404908282371242e+00 -4274 1 0.0 3.4723343046089141e+01 4.9709722739150708e+00 9.3259787304650157e+00 -6307 2 0.0 3.9382586393729156e+01 4.2304473033294858e+00 5.5358052475332693e+00 -4273 2 0.0 3.4551770497065675e+01 5.2524135315145415e+00 8.4228428341229389e+00 -4275 1 0.0 3.4580540722824665e+01 4.4613351127882330e+00 7.8204105824859926e+00 -1620 1 0.0 3.6257731051854286e+01 6.3378464452255949e+00 8.4082211630822155e+00 -6308 1 0.0 3.9175664453394269e+01 4.4871778824880346e+00 6.4966810163936808e+00 -2694 1 0.0 3.8566986134902194e+01 5.3115188316925659e+00 8.7468981069225116e+00 -2693 1 0.0 3.9482754981814175e+01 3.9141776677686977e+00 8.6670945463590154e+00 -2692 2 0.0 3.9373910290559799e+01 4.8931216384021017e+00 8.3966013489476126e+00 -3949 2 0.0 3.5233229243175877e+01 5.8404397032550026e+00 1.2828664475914293e+01 -3950 1 0.0 3.4646318641212012e+01 5.5323820042916925e+00 1.3553303435660345e+01 -4754 1 0.0 3.8403558422728636e+01 3.9356810835397491e+00 1.1757642372994390e+01 -8035 2 0.0 3.4147033779016958e+01 4.2884642685422234e+00 1.1043520222050564e+01 -5980 2 0.0 3.9313283338953305e+01 4.6070265385328026e+00 1.6232098400279817e+01 -3951 1 0.0 3.4788671179917721e+01 5.4518835179128287e+00 1.1990922376471726e+01 -4755 1 0.0 3.7007707757813698e+01 4.5002475193474760e+00 1.1801919061590020e+01 -4753 2 0.0 3.7769538788346303e+01 4.4425413145272241e+00 1.1195240848370364e+01 -6555 1 0.0 3.6169796611104552e+01 7.3299623014120039e+00 1.2574002533871798e+01 -7795 2 0.0 3.5074085209450899e+01 4.6577143499266667e+00 1.7755784077925430e+01 -6431 1 0.0 3.7017880356838624e+01 6.2548063488727994e+00 2.0854173792521173e+01 -3398 1 0.0 3.8047697379767129e+01 6.0117431973411266e+00 1.6486457165030551e+01 -7797 1 0.0 3.5880820298681996e+01 5.2286967732385898e+00 1.7588009170771493e+01 -3397 2 0.0 3.7390160252615502e+01 6.4050902971323405e+00 1.7128740045245600e+01 -586 2 0.0 3.7030665698915776e+01 4.1304606495162632e+00 2.1435673056539812e+01 -3399 1 0.0 3.7997271281626183e+01 7.0675481150291111e+00 1.7633349373728247e+01 -1922 1 0.0 3.4148941262695161e+01 5.4418219005241451e+00 2.1555309411228848e+01 -7796 1 0.0 3.4708178073576242e+01 5.1237385474958206e+00 1.8513444409703855e+01 -6430 2 0.0 3.6867460505393538e+01 7.1820036764396988e+00 2.0609150079652213e+01 -6432 1 0.0 3.7750138935505795e+01 7.4095293777875080e+00 2.0163646341930498e+01 -1571 1 0.0 3.4798411216066498e+01 4.5089506305963241e+00 2.6470175002095250e+01 -2303 1 0.0 3.8251061506290533e+01 4.4956962382054693e+00 2.6699064528126087e+01 -1572 1 0.0 3.5497656184171476e+01 5.9186059532480471e+00 2.6467500073666166e+01 -1570 2 0.0 3.4688833421077895e+01 5.4156505753436273e+00 2.6143111901268895e+01 -3458 1 0.0 3.8423125793350479e+01 4.2991869876564470e+00 2.2696882493878096e+01 -6671 1 0.0 3.5076819017214525e+01 4.6253654205706143e+00 2.4184221042610559e+01 -6670 2 0.0 3.4951158405765938e+01 4.2775536395509723e+00 2.3253973702148194e+01 -3457 2 0.0 3.9259203062424262e+01 4.2515022020068978e+00 2.3233937428949893e+01 -588 1 0.0 3.6313756436095758e+01 4.1347039100867065e+00 2.2096548605145589e+01 -3459 1 0.0 3.8946663549950571e+01 4.0962502442501272e+00 2.4122146476026963e+01 -2302 2 0.0 3.8567823871705819e+01 3.8998434992964972e+00 2.5991990881006600e+01 -1775 1 0.0 3.9496659513499374e+01 7.4352927319801454e+00 2.5809929960991397e+01 -516 1 0.0 3.4562156463430540e+01 4.3110131738703341e+00 3.1948758331067904e+01 -7215 1 0.0 3.6642971909845166e+01 4.9555597744969706e+00 2.8514012102621191e+01 -6697 2 0.0 3.9069857141993545e+01 5.5023538979198525e+00 3.2344962848223744e+01 -7214 1 0.0 3.6880407946026168e+01 6.3870801095415199e+00 2.8653753855438620e+01 -6698 1 0.0 3.9122698940098545e+01 4.6663717179827868e+00 3.1836903165239701e+01 -7151 1 0.0 3.4585421781708988e+01 6.9762015365399597e+00 3.2455764406945619e+01 -7213 2 0.0 3.6719677915122674e+01 5.7097629254654745e+00 2.7988855729495899e+01 -298 2 0.0 3.6611283727972598e+01 4.3371218312895934e+00 3.8650321448560248e+01 -8113 2 0.0 3.6815296991258379e+01 6.7281852335195875e+00 3.6054215583015889e+01 -1428 1 0.0 3.4152490847181035e+01 5.9395859711378680e+00 3.7700283943564486e+01 -8114 1 0.0 3.7268893162096489e+01 5.9124652534478841e+00 3.5805035221278160e+01 -1427 1 0.0 3.5244090781639450e+01 6.4010763044582131e+00 3.6636512888420242e+01 -1426 2 0.0 3.4293032205420708e+01 6.2385404171765044e+00 3.6813549598392768e+01 -299 1 0.0 3.6256210445047145e+01 4.3643608507937799e+00 3.7721182584726975e+01 -4884 1 0.0 3.8866628894787304e+01 4.2456559096267732e+00 3.5504153034000808e+01 -4882 2 0.0 3.7940171868172385e+01 4.3025501747710893e+00 3.5464354701282829e+01 -4883 1 0.0 3.7573051372767758e+01 3.7504121259079977e+00 3.4734535513175288e+01 -6699 1 0.0 3.8836716862458118e+01 5.2022055094295299e+00 3.3225447019725763e+01 -8115 1 0.0 3.7547182913310365e+01 7.3620189069499729e+00 3.6343090050251533e+01 -2294 1 0.0 3.8535351437061713e+01 4.1267661734755601e+00 3.8440820803370528e+01 -6411 1 0.0 3.6632350913881005e+01 6.7087722247532495e+00 4.1109352794427394e+01 -4392 1 0.0 3.9450321489231349e+01 4.7090918886826119e+00 4.2440373549423853e+01 -6409 2 0.0 3.5778963293189037e+01 6.5682249898819185e+00 4.0681738566544368e+01 -6410 1 0.0 3.6033714534243124e+01 5.9429687993344684e+00 3.9940807923918825e+01 -4295 1 0.0 3.4066482235510783e+01 5.9097384522717213e+00 4.1412992920423221e+01 -4390 2 0.0 3.8752291972441768e+01 4.1707357343029123e+00 4.2025082509498390e+01 -4391 1 0.0 3.9136264674364710e+01 3.7895002566918050e+00 4.1197735327132634e+01 -2293 2 0.0 3.9381415338143938e+01 3.8419286013011611e+00 3.8862954770692440e+01 -1084 2 0.0 3.8649209187116732e+01 1.1198682874016750e+01 2.1254606969411207e+00 -1582 2 0.0 3.4908663444593394e+01 9.3884548155050247e+00 3.4871827312816146e+00 -5809 2 0.0 3.7427196013386329e+01 8.8321182130070923e+00 1.0023455136237553e+00 -8370 1 0.0 3.8394233340923030e+01 9.4119362833231737e+00 3.6315867800792065e+00 -8368 2 0.0 3.7716353808054158e+01 8.8487283704680770e+00 4.0551594337591101e+00 -1086 1 0.0 3.8092538052793223e+01 1.0468121024600027e+01 1.7415282340069393e+00 -5810 1 0.0 3.6649841761690816e+01 8.8576473092738439e+00 3.7045402868833643e-01 -5811 1 0.0 3.7767478384536950e+01 7.8893976902204379e+00 1.0353102815423518e+00 -5736 1 0.0 3.5432151149162301e+01 1.1400727700117891e+01 3.1195421830984782e+00 -8369 1 0.0 3.7038888840480695e+01 8.7477846180858005e+00 3.2958146174773226e+00 -1584 1 0.0 3.4310654729059088e+01 9.4485431920506215e+00 4.2610789761176040e+00 -1583 1 0.0 3.4315398600280574e+01 8.9884540358881555e+00 2.8004924085019884e+00 -8075 1 0.0 3.9462706176933978e+01 9.3066801314414462e+00 -1.9854871174416200e-02 -7899 1 0.0 3.7503880377011342e+01 1.0023375415124063e+01 5.2538207374309565e+00 -7852 2 0.0 3.4842097090752567e+01 1.0205244083345264e+01 7.1912603417968590e+00 -7897 2 0.0 3.7410875042433247e+01 1.0769879096991243e+01 5.9231318486460491e+00 -7854 1 0.0 3.5078630400801345e+01 1.0020482204277723e+01 8.1322999987599349e+00 -1619 1 0.0 3.6590087156633437e+01 7.8227031314400719e+00 8.6316721671499632e+00 -7898 1 0.0 3.6647015316775303e+01 1.0658722415844313e+01 6.4466826050213148e+00 -7853 1 0.0 3.4535494982270684e+01 9.3355687381299415e+00 6.7955072600753335e+00 -4631 1 0.0 3.6688489691956015e+01 1.0616757062333475e+01 9.7623319176356524e+00 -4630 2 0.0 3.5806311715690470e+01 1.0161437365355560e+01 9.6785920845440501e+00 -1839 1 0.0 3.9118597042810414e+01 1.0033198574207095e+01 7.1041685070156149e+00 -8557 2 0.0 3.8499063505365065e+01 1.1395623211925349e+01 9.7574335171537125e+00 -4632 1 0.0 3.5670133135525404e+01 9.7013982083208159e+00 1.0467053365816856e+01 -8558 1 0.0 3.8699744352886405e+01 1.1433273575709507e+01 1.0742301461546168e+01 -8559 1 0.0 3.9157984319423690e+01 1.0784437298856727e+01 9.4206429591389451e+00 -6553 2 0.0 3.6311229470141733e+01 8.2662432942593043e+00 1.2448035483049416e+01 -1069 2 0.0 3.6772752897323485e+01 8.9336443931586285e+00 1.5771364045222757e+01 -4379 1 0.0 3.7831324229845315e+01 1.0718223107694435e+01 1.5484411413663510e+01 -1071 1 0.0 3.7031716098760711e+01 8.0659453659549492e+00 1.6193028592905623e+01 -3952 2 0.0 3.4029876379714842e+01 1.0096586758596407e+01 1.2368597840892985e+01 -1070 1 0.0 3.6705094257434901e+01 8.8014119828040247e+00 1.4790027003365514e+01 -6554 1 0.0 3.7179419121841953e+01 8.1950758879774099e+00 1.1994143777451130e+01 -3953 1 0.0 3.4845829957938413e+01 9.5307666033513776e+00 1.2443629072535437e+01 -7348 2 0.0 3.9337669001405779e+01 7.7858287956448464e+00 1.2215330133895089e+01 -5085 1 0.0 3.4173568226925298e+01 1.1140295974273682e+01 1.9118805222054593e+01 -311 1 0.0 3.5900949345924701e+01 9.6328855069579511e+00 1.6904576664337480e+01 -4211 1 0.0 3.6382543283416041e+01 1.0949498103711681e+01 1.9167504984473862e+01 -312 1 0.0 3.5025545767805426e+01 8.9610603055435423e+00 1.8100379193221119e+01 -310 2 0.0 3.5661634694453284e+01 9.7078211427644874e+00 1.7914505838612076e+01 -1780 2 0.0 3.9366731965559900e+01 8.0111981902973994e+00 1.8530964615994154e+01 -3745 2 0.0 3.5952768398360149e+01 1.0185030586394221e+01 2.7319563961713683e+01 -6303 1 0.0 3.7002724882496608e+01 8.5200158238027814e+00 2.4033149835498993e+01 -3747 1 0.0 3.6549533798145781e+01 1.0356696264161453e+01 2.6564596035079909e+01 -1774 2 0.0 3.8983541451968406e+01 8.0040046903242867e+00 2.5198791706431006e+01 -1592 1 0.0 3.6053355680569091e+01 1.0116793544956527e+01 2.2636185173264064e+01 -3310 2 0.0 3.8383775849917541e+01 1.0922401114466178e+01 2.5987684886891078e+01 -6301 2 0.0 3.6304805528649950e+01 8.5048892893052930e+00 2.3362764227477637e+01 -6302 1 0.0 3.6675991983799896e+01 7.9976712351014481e+00 2.2568734002937372e+01 -3312 1 0.0 3.8896526280678486e+01 1.0190379942570877e+01 2.5550132324290107e+01 -1591 2 0.0 3.5941431818663574e+01 1.1119064579723792e+01 2.2484728943975590e+01 -1776 1 0.0 3.9381858569875369e+01 7.7887934968171066e+00 2.4303905574163597e+01 -3746 1 0.0 3.5198663939527677e+01 9.7771993680785432e+00 2.6874775606815184e+01 -1822 2 0.0 3.6548336055318408e+01 8.7145580633308484e+00 3.0154711373136980e+01 -1246 2 0.0 3.8879387273242969e+01 9.1554547307311083e+00 3.2258225161401555e+01 -1247 1 0.0 3.8838411702632470e+01 9.9507068048698031e+00 3.2817166718891897e+01 -510 1 0.0 3.4210800933319952e+01 1.0581461298945152e+01 3.1391196478351290e+01 -1824 1 0.0 3.6819253618465261e+01 9.0356972118198193e+00 2.9259487832443401e+01 -509 1 0.0 3.4894170707943296e+01 9.5354193941390388e+00 3.0429604884391182e+01 -1823 1 0.0 3.7257519666546607e+01 8.8905992254804147e+00 3.0761557873570506e+01 -508 2 0.0 3.4051113361884212e+01 1.0012254438991050e+01 3.0636138180363996e+01 -3 1 0.0 3.6817205049516950e+01 8.0851009027421910e+00 3.2945336596699079e+01 -2878 2 0.0 3.8736837471883781e+01 1.1267855790998125e+01 3.4433509305750491e+01 -1539 1 0.0 3.5475557746994930e+01 1.0914302616878659e+01 3.5726016686684204e+01 -1 2 0.0 3.6087300480630191e+01 8.2097212933394275e+00 3.3587291834094998e+01 -2879 1 0.0 3.8443949015119557e+01 1.0549366722977942e+01 3.5043094691147388e+01 -1537 2 0.0 3.4944066909970104e+01 1.0675400986804926e+01 3.4900280400032045e+01 -3453 1 0.0 3.8225575386211396e+01 9.5373229059477502e+00 3.7099825416473209e+01 -3451 2 0.0 3.8671170242901908e+01 8.9296602235381162e+00 3.6462949994034261e+01 -1538 1 0.0 3.5289054751150893e+01 9.8123165205631473e+00 3.4465799856411522e+01 -5379 1 0.0 3.6713333608917196e+01 1.0928586925572615e+01 3.8379690159832421e+01 -1643 1 0.0 3.8974790139567546e+01 1.1085327279387245e+01 3.8559008430387976e+01 -2 1 0.0 3.6310225137419771e+01 7.6357368869409914e+00 3.4348107674414010e+01 -2119 2 0.0 3.4462327834598035e+01 9.2043602498925328e+00 4.0394148778674477e+01 -7592 1 0.0 3.6451364677187790e+01 1.0841464628504983e+01 4.2154640328730665e+01 -7591 2 0.0 3.6899693135629640e+01 1.0191151572731407e+01 4.1601141445825689e+01 -1154 1 0.0 3.5394178613527899e+01 7.5565500096008922e+00 4.3573993208780635e+01 -1153 2 0.0 3.4954122400892096e+01 8.3684467696419915e+00 4.3831413882471793e+01 -7593 1 0.0 3.6096127892315181e+01 9.6559675385058483e+00 4.1374229147471894e+01 -6383 1 0.0 3.8517318917494840e+01 8.8057759673180520e+00 4.1547305101175382e+01 -5378 1 0.0 3.7296446356495117e+01 1.0706362771639155e+01 3.9826311911154193e+01 -2121 1 0.0 3.4878136931598668e+01 8.3281050552097931e+00 4.0252760691890316e+01 -2120 1 0.0 3.4699776448751273e+01 9.6182333789416230e+00 3.9531789558662155e+01 -1155 1 0.0 3.4208564968475720e+01 8.4894159795212847e+00 4.3211977357857137e+01 -6382 2 0.0 3.8659579174346497e+01 7.8928310954113208e+00 4.1703384130425377e+01 -5377 2 0.0 3.7302724199680824e+01 1.0390773953779947e+01 3.8918398573634349e+01 -6384 1 0.0 3.9230218781096376e+01 7.9228696008323052e+00 4.2482349119342217e+01 -3074 1 0.0 3.7017145814271842e+01 1.1383128680325155e+01 4.4123640748374228e+01 -4602 1 0.0 3.6185194464556176e+01 1.4805688450034818e+01 4.7266856767513943e+00 -2036 1 0.0 3.4587732826356593e+01 1.2845847304929380e+01 1.3146064717632351e+00 -2035 2 0.0 3.4313974233081737e+01 1.2988029911445780e+01 3.6720880427922709e-01 -4600 2 0.0 3.5337945816146402e+01 1.4268067725949216e+01 4.7618245178093614e+00 -5735 1 0.0 3.5639081169798651e+01 1.2839956137065004e+01 3.1791530054891508e+00 -5734 2 0.0 3.5718897906441015e+01 1.2118493361477562e+01 2.5338911314366177e+00 -1085 1 0.0 3.7836226325853872e+01 1.1623123299128615e+01 2.4625350593301345e+00 -8171 1 0.0 3.4101469549185239e+01 1.4905766968793081e+01 -3.0801100662279574e-01 -1485 1 0.0 3.8336815455667484e+01 1.5265883819888456e+01 4.5879603570840732e+00 -3075 1 0.0 3.5709588680828524e+01 1.2128939686058052e+01 -2.4668346175600397e-01 -5088 1 0.0 3.5026828103484533e+01 1.2996611324047581e+01 7.6950688040005382e+00 -8466 1 0.0 3.4517018019338742e+01 1.2742455157893097e+01 1.0244058766495659e+01 -8464 2 0.0 3.4380677692217823e+01 1.3655501428497884e+01 1.0588099433360522e+01 -1390 2 0.0 3.8224904524413823e+01 1.3984456101387527e+01 8.5526214881039149e+00 -1392 1 0.0 3.8542897695964712e+01 1.3525687945479747e+01 9.3075597138957207e+00 -1391 1 0.0 3.8506466652473144e+01 1.3479319006197565e+01 7.7580781542393673e+00 -5086 2 0.0 3.5413933430371465e+01 1.3783026998313046e+01 7.2927611229706342e+00 -5087 1 0.0 3.6350677404937130e+01 1.3965384168318712e+01 7.7296421146566523e+00 -4601 1 0.0 3.5248686445721084e+01 1.3987368215417590e+01 5.6929762789097991e+00 -2873 1 0.0 3.4107298875849928e+01 1.4981171496431049e+01 7.3860403200217961e+00 -5586 1 0.0 3.8400231836854552e+01 1.2306489611105688e+01 1.3359429404964008e+01 -2690 1 0.0 3.6425291415462084e+01 1.4077080528736731e+01 1.3671130474900465e+01 -2689 2 0.0 3.5764481501123868e+01 1.3563494728294753e+01 1.3240614025931889e+01 -3422 1 0.0 3.8500688585391067e+01 1.4837561202482270e+01 1.3948289847062746e+01 -3609 1 0.0 3.4100486164902570e+01 1.5005398401313165e+01 1.3643544573656571e+01 -4380 1 0.0 3.7360986563247359e+01 1.2116102894030512e+01 1.5926970838555338e+01 -2691 1 0.0 3.5776157870705461e+01 1.2658051640814888e+01 1.3580192015643147e+01 -8465 1 0.0 3.4185090374824931e+01 1.3517309032521919e+01 1.1544223482056090e+01 -5584 2 0.0 3.8445013425317150e+01 1.2615156213556540e+01 1.2419286588381039e+01 -5585 1 0.0 3.7502910529336141e+01 1.2695523698427884e+01 1.2246314770805272e+01 -4378 2 0.0 3.8051148432450340e+01 1.1635294974702809e+01 1.5221185769047301e+01 -3610 2 0.0 3.6844259465319723e+01 1.5418971839349780e+01 1.1240074910889287e+01 -5773 2 0.0 3.5938182322178868e+01 1.5343020803745825e+01 1.6101729790379967e+01 -3611 1 0.0 3.6119778467234077e+01 1.4728469160869645e+01 1.1168199244796639e+01 -7690 2 0.0 3.5728636478261294e+01 1.4863132083243272e+01 2.0640499755336400e+01 -6798 1 0.0 3.6307731122366981e+01 1.3835281479283786e+01 1.6777791613973868e+01 -7692 1 0.0 3.5257014579737792e+01 1.4029805732470177e+01 2.0898491903923077e+01 -2518 2 0.0 3.3934200416618104e+01 1.2977248099433544e+01 2.1800275285527608e+01 -6796 2 0.0 3.6434602978039074e+01 1.2913345120395713e+01 1.7035172803530145e+01 -6797 1 0.0 3.6481504176623780e+01 1.2818663523420588e+01 1.8004966080137265e+01 -4212 1 0.0 3.6488982595433448e+01 1.1539487490444582e+01 2.0522780105225490e+01 -4210 2 0.0 3.6719441220797563e+01 1.1783313749586739e+01 1.9588667072126526e+01 -1806 1 0.0 3.9047053596767661e+01 1.2036897828186762e+01 1.9359226171114980e+01 -7806 1 0.0 3.4443582668516761e+01 1.2196735116030297e+01 1.6656637900734285e+01 -3402 1 0.0 3.7023993746605051e+01 1.5402633485449060e+01 1.8932549569420846e+01 -122 1 0.0 3.8595512963545296e+01 1.5114895376333106e+01 2.6552587534414595e+01 -7849 2 0.0 3.8250885786150292e+01 1.2895975205802293e+01 2.4005000179650693e+01 -8125 2 0.0 3.3981049292571910e+01 1.5164544037613174e+01 2.5782781110848664e+01 -2924 1 0.0 3.6123875786283591e+01 1.2583140959755708e+01 2.7345160979968988e+01 -121 2 0.0 3.9248870434659864e+01 1.4569449129621400e+01 2.7105240839727067e+01 -3311 1 0.0 3.8280957778208716e+01 1.1714667348380329e+01 2.5282975667479576e+01 -7850 1 0.0 3.8973915899742991e+01 1.2797910006123038e+01 2.3322360969081991e+01 -8127 1 0.0 3.4648117321643483e+01 1.4799568246316204e+01 2.6457118969590127e+01 -7851 1 0.0 3.8111675214694628e+01 1.3895392017296032e+01 2.4214196857409647e+01 -1593 1 0.0 3.6527027487178806e+01 1.1543626923745839e+01 2.3095688029305887e+01 -2519 1 0.0 3.4506054144933223e+01 1.2352955267293884e+01 2.2186331253448653e+01 -157 2 0.0 3.5363897990928393e+01 1.2530204105339779e+01 3.2880949525117174e+01 -8313 1 0.0 3.8920532635513112e+01 1.2755682425901131e+01 3.1281191277230853e+01 -2465 1 0.0 3.8487366199460098e+01 1.4745861659107275e+01 2.8754164643140129e+01 -2466 1 0.0 3.7956815411550878e+01 1.4024430350100319e+01 3.0079616818109024e+01 -8138 1 0.0 3.4133174454133623e+01 1.2049484140658420e+01 2.8267842746756820e+01 -2464 2 0.0 3.7691645048618263e+01 1.4660858120248294e+01 2.9359306373731339e+01 -8312 1 0.0 3.7493527758975119e+01 1.2972856586454961e+01 3.2042890793768365e+01 -8311 2 0.0 3.8204550641278821e+01 1.3400606775315106e+01 3.1540861509667728e+01 -6695 1 0.0 3.4365201545782007e+01 1.3095834593335619e+01 3.1484696453060401e+01 -2925 1 0.0 3.6416009549188324e+01 1.3794455342021811e+01 2.8333662307475350e+01 -3833 1 0.0 3.9385412835045372e+01 1.4919123436028297e+01 3.2407676930123699e+01 -2923 2 0.0 3.5866233404335325e+01 1.3450124647010702e+01 2.7645010223581362e+01 -5548 2 0.0 3.6078116386709993e+01 1.2103816194137123e+01 3.7166737504976084e+01 -7518 1 0.0 3.7791951865006766e+01 1.4586458870994218e+01 3.4497586522106303e+01 -5550 1 0.0 3.6644885795701732e+01 1.2863403178139466e+01 3.7183711911592738e+01 -5549 1 0.0 3.5232644086255043e+01 1.2483894948700767e+01 3.7552427795556611e+01 -158 1 0.0 3.5659195240136690e+01 1.3378548571457838e+01 3.3345205207568796e+01 -7516 2 0.0 3.8030784975702659e+01 1.3985896915106995e+01 3.5245025255705428e+01 -7517 1 0.0 3.7424495258778215e+01 1.4305558200667212e+01 3.5916643098654873e+01 -7219 2 0.0 3.5896836247242653e+01 1.5303179364243881e+01 3.3849476926841447e+01 -2880 1 0.0 3.8161817847593433e+01 1.2069783008925702e+01 3.4585665379348939e+01 -3178 2 0.0 3.6900935890588201e+01 1.4965712343264356e+01 3.7785958429029378e+01 -3179 1 0.0 3.6484224320059674e+01 1.4819086874072134e+01 3.8693859715204297e+01 -3273 1 0.0 3.8756772714558707e+01 1.4756754687204547e+01 3.8078499786480862e+01 -159 1 0.0 3.5341805862179442e+01 1.1836293502809554e+01 3.3586079458730708e+01 -568 2 0.0 3.7639761382273768e+01 1.3374700217702859e+01 4.1887909810798305e+01 -569 1 0.0 3.7132812081921529e+01 1.3230885190760434e+01 4.2679602821613443e+01 -7415 1 0.0 3.4985102660571876e+01 1.3820506853974383e+01 4.0311493862614583e+01 -7414 2 0.0 3.5825508900270741e+01 1.3649342555041445e+01 3.9844927438942975e+01 -7416 1 0.0 3.6544880337396080e+01 1.3595544768361290e+01 4.0501283176423115e+01 -570 1 0.0 3.8106099397650041e+01 1.2559091597908933e+01 4.1746138703416520e+01 -8361 1 0.0 3.7844544824036724e+01 1.5222258530029684e+01 4.1774690303624425e+01 -617 1 0.0 3.9433135662618618e+01 1.4282167620090675e+01 4.1440198811871554e+01 -3073 2 0.0 3.6292716843242466e+01 1.1854813009969858e+01 4.3663448990522781e+01 -6487 2 0.0 3.4299633907205461e+01 1.8081592358941826e+01 6.0754223871637103e-01 -7369 2 0.0 3.7491559517241406e+01 1.8580098850243118e+01 3.3520396150927918e+00 -6593 1 0.0 3.9479891090498150e+01 1.5738041855724905e+01 2.1359120762628976e+00 -6488 1 0.0 3.5199615500473961e+01 1.8257280801289681e+01 2.7874488533060282e-01 -8021 1 0.0 3.7803747221398304e+01 1.7856092460681424e+01 -1.9647452436425014e-01 -6489 1 0.0 3.4392678415732064e+01 1.7805246943305306e+01 1.5357198124603788e+00 -3788 1 0.0 3.4918327681341488e+01 1.6072252782866475e+01 3.3669172953996394e+00 -8020 2 0.0 3.7267698576717912e+01 1.8485269429836457e+01 2.6220520368545042e-01 -7370 1 0.0 3.7792926939827566e+01 1.8419991755825873e+01 2.4290556704730646e+00 -7371 1 0.0 3.7590282316820698e+01 1.7747303957184236e+01 3.8600828999858496e+00 -1483 2 0.0 3.7730286238999540e+01 1.5923927605328394e+01 4.9059684230990870e+00 -3789 1 0.0 3.4326537529996763e+01 1.7462479937730748e+01 3.8982228896711231e+00 -3787 2 0.0 3.4463126342540050e+01 1.6940884868095566e+01 3.0558969755169714e+00 -8022 1 0.0 3.7626926053518886e+01 1.9375593771308704e+01 1.6830280311970625e-01 -7027 2 0.0 3.4300641690758169e+01 1.7283271640001480e+01 9.7937635713101567e+00 -97 2 0.0 3.8378099806557394e+01 1.7431373332784023e+01 7.3385513769800061e+00 -1478 1 0.0 3.5489679666016549e+01 1.8341435695179804e+01 8.0034217701458150e+00 -99 1 0.0 3.8422242781555944e+01 1.7152165872027776e+01 8.2646507272665328e+00 -7047 1 0.0 3.4141703509249950e+01 1.8763672270760079e+01 5.7981667852370471e+00 -98 1 0.0 3.7609857721166044e+01 1.8077229989425625e+01 7.3017462471998504e+00 -1484 1 0.0 3.8173881618014846e+01 1.6359241766769152e+01 5.7343209282063894e+00 -3612 1 0.0 3.7273084616788964e+01 1.5476742032357135e+01 1.0370384610645326e+01 -1477 2 0.0 3.6149362357811484e+01 1.8952356117171259e+01 7.5531486712108915e+00 -7028 1 0.0 3.4917415936726002e+01 1.6960671253025971e+01 1.0486587686537565e+01 -2062 2 0.0 3.4138914301988216e+01 1.7570773376103556e+01 1.6208219966378891e+01 -5774 1 0.0 3.6651456977199103e+01 1.5539050582824714e+01 1.5408435414839348e+01 -2118 1 0.0 3.7167292976690213e+01 1.9067788302795993e+01 1.5656681272476233e+01 -7341 1 0.0 3.9302599888856690e+01 1.7880729255617268e+01 1.2277836040442086e+01 -3421 2 0.0 3.8093736188209803e+01 1.5709957651721652e+01 1.3988848479937150e+01 -3423 1 0.0 3.7798174613902013e+01 1.5791547085207714e+01 1.3095119093952578e+01 -7386 1 0.0 3.4168840652816421e+01 1.7501023465618204e+01 1.3916322616838725e+01 -7384 2 0.0 3.4316712906574310e+01 1.8323261523387050e+01 1.3427332313282484e+01 -7385 1 0.0 3.4243485415848056e+01 1.8988961263519961e+01 1.4192179913878498e+01 -5775 1 0.0 3.5222407455264388e+01 1.6042116058932329e+01 1.5931449345708621e+01 -7340 1 0.0 3.9410369260814413e+01 1.7496145377444694e+01 1.3763085915998788e+01 -2116 2 0.0 3.7170800825669431e+01 1.8436620379157091e+01 1.6415735827089247e+01 -3400 2 0.0 3.7686881699019757e+01 1.5806688560676552e+01 1.8371122163807190e+01 -7691 1 0.0 3.4938455451173105e+01 1.5464834396094536e+01 2.0711899276078061e+01 -2859 1 0.0 3.8287910670686294e+01 1.8534917762428538e+01 2.0790544314671482e+01 -2857 2 0.0 3.8517537079959034e+01 1.7585811960644168e+01 2.0505336067741947e+01 -2117 1 0.0 3.8113531058032244e+01 1.8245085895692995e+01 1.6559053783463284e+01 -3401 1 0.0 3.7187249044735040e+01 1.5920151052359575e+01 1.7549797960231004e+01 -2591 1 0.0 3.9352810309324298e+01 1.5587453451118673e+01 1.8187634686281353e+01 -2858 1 0.0 3.8225971754275470e+01 1.7454402220415965e+01 1.9553685404011645e+01 -2063 1 0.0 3.4647698536026638e+01 1.8030359731408254e+01 1.6917965442469281e+01 -4281 1 0.0 3.9504441287332710e+01 1.6680636691754447e+01 2.1662954264139184e+01 -2532 1 0.0 3.7737425544666500e+01 1.7871388422002742e+01 2.5395039200821731e+01 -747 1 0.0 3.4440722730480971e+01 1.8404036880724220e+01 2.5539517225082534e+01 -8173 2 0.0 3.5228973706701986e+01 1.6222791081224024e+01 2.3322350284914634e+01 -2531 1 0.0 3.8967361199573666e+01 1.8820399834080423e+01 2.5407421240696173e+01 -65 1 0.0 3.4760561303089332e+01 1.8014257843624911e+01 2.2960346337193911e+01 -1913 1 0.0 3.8574291213463354e+01 1.6212544529075821e+01 2.3780754119727405e+01 -2530 2 0.0 3.7971565058951668e+01 1.8758175027516529e+01 2.5730433783490437e+01 -8175 1 0.0 3.5543541765851323e+01 1.5689635870678284e+01 2.2533252002567014e+01 -8174 1 0.0 3.4730121768204910e+01 1.5655570915573689e+01 2.3900501166180192e+01 -1914 1 0.0 3.7048944988809332e+01 1.6084514283157699e+01 2.4051579360051996e+01 -64 2 0.0 3.5008708001590911e+01 1.8924869337763901e+01 2.2658293604792895e+01 -1912 2 0.0 3.7922887701097487e+01 1.5916209067870856e+01 2.4426573634729618e+01 -8126 1 0.0 3.4083932879009161e+01 1.6134258516613929e+01 2.5890860861336304e+01 -66 1 0.0 3.4140540540071434e+01 1.9340396510256344e+01 2.2442006571579153e+01 -915 1 0.0 3.4639693330552419e+01 1.7194611429507347e+01 3.1467559971012982e+01 -913 2 0.0 3.4292596790126346e+01 1.7174927955006119e+01 3.2332733408993562e+01 -5569 2 0.0 3.8376886221347966e+01 1.6491067654019101e+01 3.1589202688305818e+01 -114 1 0.0 3.4050402314310915e+01 1.7796211153068455e+01 2.8626803011057838e+01 -5571 1 0.0 3.8325647520304386e+01 1.7418596338209937e+01 3.1307790745754943e+01 -5659 2 0.0 3.5114593356965656e+01 1.6491896458105632e+01 2.9501693734107441e+01 -5661 1 0.0 3.6041603480057503e+01 1.6108998503151071e+01 2.9555970025268671e+01 -7305 1 0.0 3.8633909139110436e+01 1.8877542587892105e+01 2.9329101060478770e+01 -5570 1 0.0 3.8169388405431683e+01 1.5971720155139415e+01 3.0759313288061456e+01 -5660 1 0.0 3.4607937566185470e+01 1.5691573272301341e+01 2.9777021883151175e+01 -7303 2 0.0 3.8882198587961341e+01 1.8611945486596870e+01 2.8437914617399006e+01 -113 1 0.0 3.3983663439920242e+01 1.9351411273255916e+01 2.8881845415993670e+01 -7304 1 0.0 3.8088727907368593e+01 1.8737590083721443e+01 2.7962021211606064e+01 -4054 2 0.0 3.9010760910508310e+01 1.7946428078070561e+01 3.4626376075885844e+01 -1604 1 0.0 3.5825360175691443e+01 1.7290415129934917e+01 3.6474310957663675e+01 -4982 1 0.0 3.4536796090849855e+01 1.8220400280362675e+01 3.5010151522855523e+01 -1603 2 0.0 3.5003737245439240e+01 1.6995483447554168e+01 3.5992302083730721e+01 -3704 1 0.0 3.7721615542487228e+01 1.8597537687961122e+01 3.7471338002953630e+01 -4981 2 0.0 3.4454638124878940e+01 1.8940269248328498e+01 3.4289744143522213e+01 -1605 1 0.0 3.4402652722239253e+01 1.6777389699853963e+01 3.6731675651987729e+01 -4983 1 0.0 3.4327381110929949e+01 1.8523224072305574e+01 3.3413074638149638e+01 -3703 2 0.0 3.7043987171675148e+01 1.7906650164626488e+01 3.7729579758635225e+01 -4056 1 0.0 3.8866085438684998e+01 1.8693597106136757e+01 3.5248096593126093e+01 -4055 1 0.0 3.8136919749373277e+01 1.7939037490277340e+01 3.4208120437793127e+01 -3180 1 0.0 3.7024535216708124e+01 1.5926751851387603e+01 3.7594383856622201e+01 -3705 1 0.0 3.6732893178916001e+01 1.8369900309825070e+01 3.8530374146148560e+01 -7220 1 0.0 3.5419683349912724e+01 1.5600213498522672e+01 3.4602564046819268e+01 -7221 1 0.0 3.5999562994053157e+01 1.6219034340974837e+01 3.3363420602953610e+01 -1134 1 0.0 3.5989673301870468e+01 1.6611389590209960e+01 4.1552185666829430e+01 -8360 1 0.0 3.8418999328275639e+01 1.6734462408393842e+01 4.1776726425588294e+01 -5475 1 0.0 3.4351685437628568e+01 1.6858555099930587e+01 3.9116161213401611e+01 -1132 2 0.0 3.5118144461717925e+01 1.6965340848305548e+01 4.1280825625357934e+01 -4466 1 0.0 3.9481159711278451e+01 1.9004883739598565e+01 4.1840404319640115e+01 -8359 2 0.0 3.7640506269455891e+01 1.6158468922162239e+01 4.1946498849139701e+01 -1133 1 0.0 3.4553197052046606e+01 1.7062977679228876e+01 4.2112739707127702e+01 -6627 1 0.0 3.5888036776013124e+01 1.8329996154462677e+01 4.0627351563969285e+01 -8170 2 0.0 3.3881185640794463e+01 1.5701923116615539e+01 4.3832992543774978e+01 -6625 2 0.0 3.6030547754556174e+01 1.9149470979142002e+01 4.0080736188749228e+01 -8172 1 0.0 3.4289508240059128e+01 1.6471785327633249e+01 4.4230002379106125e+01 -4185 1 0.0 3.8894002420780645e+01 1.9920685360921787e+01 4.1915544486630312e+00 -2545 2 0.0 3.4511087126361303e+01 2.1723148888493494e+01 9.9610509496718480e-01 -7661 1 0.0 3.7445870255538232e+01 2.2685108132706304e+01 2.4562252806722413e+00 -4183 2 0.0 3.9149858415153652e+01 2.0759094106665380e+01 4.5413158269158442e+00 -7573 2 0.0 3.5414567466603799e+01 2.0799886345846460e+01 3.9021882716755272e+00 -2546 1 0.0 3.4298965447724477e+01 2.2654886314159537e+01 8.9914442534977357e-01 -7575 1 0.0 3.6072425780801282e+01 2.0095525339489548e+01 3.9109733493216448e+00 -7660 2 0.0 3.8092811047600186e+01 2.2244618239394235e+01 1.9018762371343003e+00 -7574 1 0.0 3.5735670652023941e+01 2.1751106860146077e+01 3.8770674366685558e+00 -4184 1 0.0 3.9417831636296434e+01 2.1323842766790055e+01 3.7404162149257045e+00 -2547 1 0.0 3.4918533328880862e+01 2.1499747444172915e+01 1.8313726533989856e+00 -7662 1 0.0 3.7938324759230156e+01 2.2713854235997879e+01 1.0661059496495726e+00 -1529 1 0.0 3.5822970114381206e+01 2.2395379358319939e+01 7.6437352271666681e+00 -4944 1 0.0 3.6292568833433101e+01 2.0907215071780211e+01 1.0137670569743692e+01 -1530 1 0.0 3.7009228457944353e+01 2.3294382012843421e+01 7.0763799251302606e+00 -4943 1 0.0 3.7497269798723792e+01 2.1431809793196770e+01 9.3239317161367730e+00 -2564 1 0.0 3.5087214029321203e+01 2.3263657270538083e+01 1.0406066523014271e+01 -1528 2 0.0 3.6070849947281175e+01 2.3007844257440642e+01 6.9589180884268478e+00 -1479 1 0.0 3.6359264412064988e+01 1.9638112157778529e+01 8.1941514115665885e+00 -4942 2 0.0 3.6661008654303295e+01 2.0964595829235083e+01 9.2170173435258782e+00 -4145 1 0.0 3.4467635162870693e+01 2.0983480452462494e+01 5.4233353431572100e+00 -4146 1 0.0 3.3999844550794634e+01 2.1177469760161316e+01 6.9826204187542702e+00 -1201 2 0.0 3.3885966022985848e+01 2.2625241420857652e+01 9.1446597175567046e+00 -4735 2 0.0 3.5820137167458128e+01 2.0628265155057861e+01 1.1858790307693074e+01 -1990 2 0.0 3.7625838096830300e+01 2.0200684136576811e+01 1.3915838243673779e+01 -4783 2 0.0 3.5749177776709473e+01 2.2823820993883885e+01 1.5821967461248775e+01 -4737 1 0.0 3.5006577456943596e+01 2.1164500493999945e+01 1.1915440565440901e+01 -2896 2 0.0 3.4429729670169380e+01 2.0484029930967946e+01 1.5607580496089433e+01 -1992 1 0.0 3.6713915827057271e+01 2.0139266189207913e+01 1.3419943961692795e+01 -7358 1 0.0 3.8825425027789549e+01 2.1365174259717836e+01 1.1607260778322280e+01 -2898 1 0.0 3.4786153032771161e+01 2.1379222940365729e+01 1.5489942554879322e+01 -1991 1 0.0 3.8159714351196804e+01 1.9535064383874687e+01 1.3484457443671609e+01 -7971 1 0.0 3.8744283916081045e+01 2.3131142219252538e+01 1.3732065465077358e+01 -4736 1 0.0 3.5356258560744621e+01 1.9791357152530136e+01 1.1736125240159483e+01 -3082 2 0.0 3.7970243049183416e+01 2.2113819799508672e+01 1.7705771347586978e+01 -5373 1 0.0 3.6907289021537288e+01 2.1764119100320599e+01 1.9041150375829169e+01 -5371 2 0.0 3.6158328360963537e+01 2.1480611715373239e+01 1.9686148776197676e+01 -5372 1 0.0 3.5570563269013370e+01 2.2215641294152093e+01 1.9800364226536857e+01 -2897 1 0.0 3.4828912153628949e+01 2.0275357514257440e+01 1.6532284070655948e+01 -7352 1 0.0 3.6957432624652014e+01 2.0539946129316064e+01 2.1013806659946646e+01 -7351 2 0.0 3.7466358627613694e+01 1.9965247249065662e+01 2.1692826569784291e+01 -3084 1 0.0 3.8803116507603939e+01 2.1610269615000199e+01 1.7467268756640628e+01 -3083 1 0.0 3.7381001015147213e+01 2.1932946894283226e+01 1.6966315383043433e+01 -1263 1 0.0 3.5229927118456217e+01 2.0210180292097821e+01 1.8713555392090413e+01 -1261 2 0.0 3.5206283537446090e+01 1.9479214650305753e+01 1.8056352479067428e+01 -1262 1 0.0 3.6084045162626694e+01 1.9432099633323343e+01 1.7671607965711843e+01 -7353 1 0.0 3.6697232206542331e+01 1.9514303785956049e+01 2.2093522285230115e+01 -8155 2 0.0 3.9343389306199825e+01 2.0983863861390020e+01 2.3566347783684314e+01 -8156 1 0.0 3.8805935750880487e+01 2.0641667502413760e+01 2.2813472558894748e+01 -4104 1 0.0 3.9079891442878427e+01 2.1876200632872163e+01 2.5578399000503826e+01 -4102 2 0.0 3.8923916657065256e+01 2.2395717956583461e+01 2.6378547194634791e+01 -4970 1 0.0 3.5531959574300778e+01 1.9702341820606819e+01 2.4316474664682904e+01 -8069 1 0.0 3.7154484911783534e+01 2.2875157312577635e+01 2.6907047229794543e+01 -4540 2 0.0 3.3929516099780599e+01 2.1721802111456952e+01 2.6480721721496334e+01 -8070 1 0.0 3.5580679162851816e+01 2.2877489887118408e+01 2.6751294078981349e+01 -4971 1 0.0 3.6683419998929317e+01 1.9737049206369836e+01 2.5215907154521684e+01 -4541 1 0.0 3.4309698724571376e+01 2.0856304728890315e+01 2.6718302148674947e+01 -4969 2 0.0 3.5783804594453343e+01 2.0080135771539993e+01 2.5139094681061170e+01 -5706 1 0.0 3.3983437563378672e+01 2.2702870975964032e+01 2.2565228262341506e+01 -5542 2 0.0 3.5048273317527482e+01 2.0698004704775187e+01 2.9687424790261943e+01 -5544 1 0.0 3.5780758088053609e+01 2.0152252760310414e+01 3.0091251760704420e+01 -5543 1 0.0 3.5510545197498885e+01 2.1331417118940330e+01 2.9098039820095554e+01 -412 2 0.0 3.7713615137844251e+01 1.9781962557185462e+01 3.0815899009350456e+01 -413 1 0.0 3.8361595770981104e+01 2.0535569859368120e+01 3.1050876385636190e+01 -414 1 0.0 3.7280597856591470e+01 1.9673560999594073e+01 3.1672654549341388e+01 -4692 1 0.0 3.9457225912983510e+01 2.3281064987178247e+01 3.0376762717104345e+01 -5221 2 0.0 3.6880458476721309e+01 2.0149533358083154e+01 3.3435288027887964e+01 -4750 2 0.0 3.8922791179629385e+01 1.9597749072407954e+01 3.6877218980779446e+01 -6624 1 0.0 3.5703770798296411e+01 2.1617148875112036e+01 3.6090744773856713e+01 -4752 1 0.0 3.8828415114295993e+01 2.0579483400355969e+01 3.7017358216195021e+01 -6623 1 0.0 3.6048220335410008e+01 2.0406145506641160e+01 3.6893144688481101e+01 -1368 1 0.0 3.7413667994647490e+01 2.2174702769919303e+01 3.8585934481314411e+01 -6622 2 0.0 3.5327407734215200e+01 2.0781380558939102e+01 3.6469800998176424e+01 -1366 2 0.0 3.7766010348605690e+01 2.1960783610255088e+01 3.7638950894391755e+01 -5223 1 0.0 3.6798963548333603e+01 2.1096317882072665e+01 3.3595965530669986e+01 -1367 1 0.0 3.7840441043506210e+01 2.2838572691953900e+01 3.7207767474223004e+01 -5222 1 0.0 3.5998302355770065e+01 1.9815252315174963e+01 3.3722182689318842e+01 -1904 1 0.0 3.5086098791021193e+01 2.2994392822983784e+01 3.3973427662496960e+01 -927 1 0.0 3.4077360835945868e+01 2.0531352941033617e+01 3.7821578656744663e+01 -1903 2 0.0 3.5998348370677775e+01 2.2940069739241039e+01 3.4384672322755549e+01 -5111 1 0.0 3.6651336831218565e+01 2.1031463104556686e+01 4.0564925682731044e+01 -5110 2 0.0 3.6631551715173821e+01 2.2036001524093731e+01 4.0402158088778478e+01 -1655 1 0.0 3.7962073438148352e+01 2.0644051236882742e+01 4.2903245251072164e+01 -5112 1 0.0 3.5698235591358120e+01 2.2249320556518235e+01 4.0452231283223199e+01 -3270 1 0.0 3.5328705060078974e+01 2.1451224666647487e+01 4.2558821989667990e+01 -2581 2 0.0 3.3962817369527848e+01 2.2996782707394530e+01 4.0507467329988557e+01 -6626 1 0.0 3.5211716724147593e+01 1.9620004453938378e+01 3.9785396521703476e+01 -3268 2 0.0 3.5996112322577375e+01 2.1208174300217408e+01 4.3202323177561766e+01 -3269 1 0.0 3.5540707749317242e+01 2.0883239859714820e+01 4.3946539382322413e+01 -1656 1 0.0 3.9217245160201223e+01 2.1384027117278261e+01 4.2419958684021694e+01 -1654 2 0.0 3.8915700196213784e+01 2.0647115655178698e+01 4.2978950021076457e+01 -2985 1 0.0 3.8010562261717375e+01 2.3179887257410719e+01 4.1165730379799967e+01 -2351 1 0.0 3.5636309218390601e+01 2.3095695430605240e+01 4.3717255602966645e+01 -4414 2 0.0 3.7471980325063974e+01 2.6625254794646953e+01 3.9520935573931046e+00 -962 1 0.0 3.8045412901417102e+01 2.5726412469314912e+01 1.2434398506890881e-01 -253 2 0.0 3.6311869351980910e+01 2.3676664269443965e+01 4.1202958194135766e+00 -4415 1 0.0 3.7761777567690970e+01 2.6753983013117765e+01 2.9973079828406575e+00 -4416 1 0.0 3.7011737904504962e+01 2.5745066257213065e+01 3.9624822362269025e+00 -967 2 0.0 3.5244849324506006e+01 2.6602657329969922e+01 9.3768245857632215e-03 -254 1 0.0 3.6280147119468246e+01 2.3618346877358775e+01 5.1218777159440156e+00 -968 1 0.0 3.5824788652381002e+01 2.5794286271804392e+01 -1.6029847489567650e-02 -255 1 0.0 3.5454588625058214e+01 2.4176878543880793e+01 3.9078873134529752e+00 -604 2 0.0 3.9197834009878150e+01 2.6642516493051371e+01 1.0759691515859346e+00 -1164 1 0.0 3.9373489737689795e+01 2.5120128425190636e+01 4.2582695102890353e+00 -2196 1 0.0 3.3867900093536882e+01 2.6246516180583871e+01 4.5689469085831664e+00 -4870 2 0.0 3.8901840529293359e+01 2.3368630525621661e+01 7.4215750776427871e+00 -2565 1 0.0 3.6285431088041172e+01 2.4287271662186107e+01 1.0501000166878839e+01 -4871 1 0.0 3.9303088811679878e+01 2.3824364732772825e+01 6.6623339521853024e+00 -6656 1 0.0 3.8667332640173470e+01 2.6098663760247831e+01 9.8587090924407352e+00 -2797 2 0.0 3.5091834956027597e+01 2.6662355375184021e+01 7.8046350327052156e+00 -2799 1 0.0 3.4622602672281218e+01 2.6612924728625320e+01 6.9288483915734842e+00 -3244 2 0.0 3.7317560191512641e+01 2.5259979715000579e+01 9.2615140965992335e+00 -3246 1 0.0 3.7758787059206995e+01 2.4737137749326219e+01 8.5268345341385938e+00 -3245 1 0.0 3.6650548033622485e+01 2.5824142821416377e+01 8.7554717561190678e+00 -2798 1 0.0 3.4317368855145588e+01 2.6626401035377249e+01 8.4175782351497546e+00 -2563 2 0.0 3.5567604913149964e+01 2.3895869015834599e+01 1.0969230555448846e+01 -292 2 0.0 3.4103285766453290e+01 2.6984192237047477e+01 1.5170260790314963e+01 -4240 2 0.0 3.6749390599013573e+01 2.3863163226934052e+01 1.3606586968637156e+01 -4242 1 0.0 3.6348004746955311e+01 2.3695971000259650e+01 1.2748263510424310e+01 -4241 1 0.0 3.6997097043346194e+01 2.4837728702240433e+01 1.3506545171645840e+01 -8539 2 0.0 3.9285904271651710e+01 2.6585155122692555e+01 1.5946209249755359e+01 -5236 2 0.0 3.8133059895837221e+01 2.6462415618503130e+01 1.3027016957087168e+01 -5238 1 0.0 3.8029296404449035e+01 2.7016350570749452e+01 1.3807093955228718e+01 -294 1 0.0 3.4558187084257817e+01 2.6360153126161990e+01 1.5765523262940313e+01 -5237 1 0.0 3.7489619272348619e+01 2.6844095123714254e+01 1.2386291554763906e+01 -4784 1 0.0 3.5997121544876073e+01 2.3351248332328492e+01 1.4989455341161587e+01 -7688 1 0.0 3.3954181724749446e+01 2.5233119554099080e+01 1.0882656503904885e+01 -4808 1 0.0 3.6754531812418250e+01 2.6660707115907957e+01 1.9656392691815235e+01 -5123 1 0.0 3.8436936238945805e+01 2.5253964735550603e+01 1.8499771683809215e+01 -3281 1 0.0 3.5467565360858792e+01 2.4998372478349758e+01 1.8181919592025526e+01 -5122 2 0.0 3.9089980077020471e+01 2.4717898798331273e+01 1.7939848321556500e+01 -943 2 0.0 3.7608962068011365e+01 2.4283160456487987e+01 2.1675321950546024e+01 -5408 1 0.0 3.4824537597718432e+01 2.6635245687191119e+01 2.1173865321043383e+01 -3280 2 0.0 3.4849068005232802e+01 2.4903325535581079e+01 1.7390194615493684e+01 -5407 2 0.0 3.4163786161623626e+01 2.6001488559423620e+01 2.1567499518777304e+01 -5124 1 0.0 3.8750387100146028e+01 2.3841832371333478e+01 1.8129174958740929e+01 -4807 2 0.0 3.6825866378792036e+01 2.5686196147195346e+01 1.9441850103939966e+01 -4809 1 0.0 3.6812228056460526e+01 2.5182101650595083e+01 2.0250848840086626e+01 -6573 1 0.0 3.4455766155147309e+01 2.4364060594233848e+01 2.1084964787377011e+01 -6571 2 0.0 3.4318029346521584e+01 2.3470650652420183e+01 2.0672696689788165e+01 -945 1 0.0 3.7330333431160994e+01 2.3345706058278068e+01 2.1519667182065756e+01 -3282 1 0.0 3.4040774127821521e+01 2.4826621291141890e+01 1.7927693950820053e+01 -62 1 0.0 3.9530496744606474e+01 2.3805202549168634e+01 2.1782351558742590e+01 -8541 1 0.0 3.9239751413334332e+01 2.5755442829679168e+01 1.6481960419747729e+01 -4785 1 0.0 3.5427223154768633e+01 2.3502251536133858e+01 1.6445431064245533e+01 -7633 2 0.0 3.6402997565562899e+01 2.4178359765816328e+01 2.4191697799945764e+01 -6853 2 0.0 3.8807254850688423e+01 2.5281337949538624e+01 2.5801328072599905e+01 -6854 1 0.0 3.8255766971196962e+01 2.5895228289553902e+01 2.6312061402286936e+01 -944 1 0.0 3.7296507686356591e+01 2.4338843170171838e+01 2.2622108003060880e+01 -7635 1 0.0 3.6574008584503034e+01 2.4029923189181826e+01 2.5120943161433690e+01 -7634 1 0.0 3.5693120143448198e+01 2.3501996468663965e+01 2.4003603574920792e+01 -6855 1 0.0 3.9550952995131183e+01 2.5838120240241697e+01 2.5472741188389229e+01 -5409 1 0.0 3.4060204450613355e+01 2.6274019218958735e+01 2.2510697010376830e+01 -1167 1 0.0 3.7909419966298529e+01 2.7033662811171300e+01 2.3241876778010322e+01 -6117 1 0.0 3.5024775324561084e+01 2.7082486966024899e+01 2.5416223993792475e+01 -8068 2 0.0 3.6352529050918029e+01 2.3446897397016571e+01 2.6982849307032957e+01 -4103 1 0.0 3.9070347382309500e+01 2.3348652147988442e+01 2.6098089703517683e+01 -5394 1 0.0 3.9025849213493935e+01 2.4447031107769174e+01 3.2650842394791653e+01 -5574 1 0.0 3.6630728321705270e+01 2.4531803775662507e+01 3.1855256360351436e+01 -5573 1 0.0 3.7187978506063082e+01 2.5801728246903167e+01 3.2608836584195402e+01 -8101 2 0.0 3.5615836554635003e+01 2.3825291725454417e+01 3.0563252863659738e+01 -8103 1 0.0 3.5415807109691237e+01 2.4355733737262355e+01 2.9794763243603423e+01 -5572 2 0.0 3.7092094289246781e+01 2.4781177219940872e+01 3.2692127419415016e+01 -151 2 0.0 3.5535595609252560e+01 2.5656797394201504e+01 2.8212540088924893e+01 -153 1 0.0 3.4524414890490618e+01 2.5777604850338452e+01 2.8044191549718686e+01 -8102 1 0.0 3.4727506483927371e+01 2.3664218422335615e+01 3.0980894763506335e+01 -6576 1 0.0 3.6757038808707243e+01 2.6964261941390195e+01 2.8917970355776330e+01 -152 1 0.0 3.5838373151231011e+01 2.4879870613373630e+01 2.7648601505642588e+01 -6328 2 0.0 3.5379980386469498e+01 2.5655259469233535e+01 3.8376983982168781e+01 -3795 1 0.0 3.6868747141267932e+01 2.5045556759323581e+01 3.7024791231487356e+01 -1905 1 0.0 3.6563368545736402e+01 2.3625563412518797e+01 3.3860252780098619e+01 -3794 1 0.0 3.7033434207065234e+01 2.4175304609848869e+01 3.5738556501615932e+01 -3793 2 0.0 3.7561034203924329e+01 2.4646266343160494e+01 3.6449642131593052e+01 -2979 1 0.0 3.8196689182640959e+01 2.6681961088010379e+01 3.6887297152691573e+01 -7419 1 0.0 3.4301918335501760e+01 2.5955690709476318e+01 3.3522156912575539e+01 -6330 1 0.0 3.4666931086362460e+01 2.5345047523305801e+01 3.7861413916405681e+01 -2350 2 0.0 3.4847973285692426e+01 2.3674080267370570e+01 4.3521998831842964e+01 -1612 2 0.0 3.6392818791397019e+01 2.5413677517586006e+01 4.1884440968045666e+01 -963 1 0.0 3.7353530311929603e+01 2.5346709963809111e+01 4.3332528665103894e+01 -1613 1 0.0 3.7186571728040875e+01 2.5265976620731273e+01 4.1309769525050498e+01 -2352 1 0.0 3.5147922406212963e+01 2.4216376755457620e+01 4.2775376163459740e+01 -1614 1 0.0 3.6149719502675083e+01 2.6318667582992301e+01 4.1647088912655889e+01 -6329 1 0.0 3.5097101260645132e+01 2.5601561060180220e+01 3.9278303084615089e+01 -2983 2 0.0 3.8537000460391482e+01 2.3982055996995822e+01 4.1245287276510453e+01 -2984 1 0.0 3.9097959870458361e+01 2.3941825315266538e+01 4.2055925167041792e+01 -961 2 0.0 3.7481811691043205e+01 2.5098659723035631e+01 4.4284564431475047e+01 -7545 1 0.0 3.6722484321443815e+01 2.8487088981614157e+01 4.3322993416475244e+00 -6412 2 0.0 3.6350112367787581e+01 3.0919568369326129e+01 2.0146298419673760e+00 -6413 1 0.0 3.6505698821893837e+01 3.0351468016126500e+01 2.7693094198722279e+00 -6414 1 0.0 3.6865246703446168e+01 3.0595773942174603e+01 1.2419498390382018e+00 -7543 2 0.0 3.6247821998932018e+01 2.9387515505154898e+01 4.3100675093420717e+00 -4135 2 0.0 3.8331804832247663e+01 3.0403003768428437e+01 5.5269686642274163e-03 -7544 1 0.0 3.6548635755155253e+01 2.9825095121591886e+01 5.1097645641293523e+00 -7362 1 0.0 3.4037295852641755e+01 2.7958986626626146e+01 1.6666962973740529e+00 -4556 1 0.0 3.9065065392228959e+01 3.0028158023422424e+01 4.9621891788395036e+00 -969 1 0.0 3.5843150997827131e+01 2.7357539681391387e+01 -3.2119506303045836e-01 -606 1 0.0 3.9459352920963816e+01 2.7538242820420933e+01 1.4522021995585432e+00 -2195 1 0.0 3.4310380945708708e+01 2.7752166944577809e+01 4.6382991170366488e+00 -3631 2 0.0 3.7409980957754073e+01 2.8709467279837337e+01 1.0788116567613720e+01 -167 1 0.0 3.7256578792610540e+01 3.0206762997433913e+01 6.9791084500807079e+00 -3053 1 0.0 3.6517571892853113e+01 2.8094025685986693e+01 7.7947396271421567e+00 -3632 1 0.0 3.7389610178654827e+01 2.8525072165374176e+01 9.8114220130651582e+00 -166 2 0.0 3.7559084929613931e+01 3.0964444000108340e+01 6.3543153923111770e+00 -3054 1 0.0 3.7981889433902808e+01 2.7869386207543911e+01 7.3104056931653929e+00 -3052 2 0.0 3.7383521499479578e+01 2.8520366973562467e+01 7.6803464117391229e+00 -879 1 0.0 3.9491401276084787e+01 3.1095351012395099e+01 9.5079461412392856e+00 -878 1 0.0 3.9331141702924960e+01 3.0854851535535946e+01 8.0113191262022845e+00 -293 1 0.0 3.4810985302727666e+01 2.7620427122276610e+01 1.4936679352995945e+01 -6559 2 0.0 3.8655180270903841e+01 2.9489558771674368e+01 1.4017982460237384e+01 -6560 1 0.0 3.7708000728249075e+01 2.9316883189505710e+01 1.4214194217202374e+01 -6561 1 0.0 3.9074608138801651e+01 2.9983815714278503e+01 1.4810374050020172e+01 -3633 1 0.0 3.8099779646592431e+01 2.9370003387565298e+01 1.0894353120187139e+01 -5892 1 0.0 3.8924498759533321e+01 3.0807458978986674e+01 1.2398451979503562e+01 -1708 2 0.0 3.6166333507671602e+01 2.9131856962401223e+01 1.5420175856255973e+01 -4033 2 0.0 3.4649626273080571e+01 2.9057490203025377e+01 1.1890308272034833e+01 -4034 1 0.0 3.4161495590539793e+01 2.8367056512771917e+01 1.1379849640333761e+01 -1709 1 0.0 3.6493201774885542e+01 2.8591546975906446e+01 1.6152698834043793e+01 -4035 1 0.0 3.5592019953721028e+01 2.9118637043254093e+01 1.1679103015368375e+01 -1710 1 0.0 3.5440260171879693e+01 2.9595120786129382e+01 1.5865006013370049e+01 -1928 1 0.0 3.4511011448048350e+01 3.0935354329896441e+01 1.7282697626984831e+01 -5691 1 0.0 3.7944923080137151e+01 2.8935958408572940e+01 1.8294009019796185e+01 -1694 1 0.0 3.8542465608675862e+01 3.1173825134849046e+01 1.9401656051707903e+01 -1266 1 0.0 3.5622026579918639e+01 2.9000569355333578e+01 2.0373972837546944e+01 -1927 2 0.0 3.4215042283864527e+01 3.0161102887886369e+01 1.6797404854536708e+01 -5690 1 0.0 3.8204244945512727e+01 2.7880548947928748e+01 1.7259368705386610e+01 -5689 2 0.0 3.7478683578353312e+01 2.8231897642626329e+01 1.7754879868306382e+01 -1264 2 0.0 3.5866282478883967e+01 2.8201048210775586e+01 2.0844408798115595e+01 -1693 2 0.0 3.8740025757896326e+01 3.0216834133493212e+01 1.9423325014006345e+01 -1695 1 0.0 3.8820542939105422e+01 3.0137137994639396e+01 2.0393039870123150e+01 -1265 1 0.0 3.6461079287076238e+01 2.8345690455439716e+01 2.1589350036571542e+01 -1166 1 0.0 3.7140768916029678e+01 2.7862965323012762e+01 2.4287557037100200e+01 -6115 2 0.0 3.5547280965844656e+01 2.7792181637454455e+01 2.5854104133150322e+01 -5686 2 0.0 3.9140156879312791e+01 3.0177380342407762e+01 2.2417552905800679e+01 -5688 1 0.0 3.8933060723510266e+01 3.0894123659046109e+01 2.3017311633589745e+01 -3442 2 0.0 3.4265554127477316e+01 3.0046547172139014e+01 2.6849152538260686e+01 -5687 1 0.0 3.8849911117291072e+01 2.9384268788284491e+01 2.2915814808741455e+01 -3444 1 0.0 3.4522966450437217e+01 2.9154881106956598e+01 2.6426746503425779e+01 -1165 2 0.0 3.7677449401246477e+01 2.7905730321862233e+01 2.3480324508508474e+01 -8063 1 0.0 3.5259109466427020e+01 3.0908964999686056e+01 2.3723534061201601e+01 -6258 1 0.0 3.6224316882427466e+01 3.1206574254386275e+01 2.6996765918660635e+01 -8064 1 0.0 3.4034174024212000e+01 3.0888815676939316e+01 2.2834065683623319e+01 -6116 1 0.0 3.5935172662820051e+01 2.7359687572081519e+01 2.6675878166859839e+01 -3539 1 0.0 3.5680306639037468e+01 3.1025676269079820e+01 2.9853869941874738e+01 -4844 1 0.0 3.9023533840534135e+01 2.9790567192718907e+01 3.1702456218259638e+01 -4843 2 0.0 3.9276420363174715e+01 2.9095044296211569e+01 3.2349498123240693e+01 -993 1 0.0 3.5477772111365077e+01 2.8988079727639136e+01 3.2733723093192765e+01 -6574 2 0.0 3.7036405430036019e+01 2.7758951546094238e+01 2.9436263254603201e+01 -3540 1 0.0 3.6448444254665318e+01 2.9859720756811203e+01 2.9287207908604092e+01 -4059 1 0.0 3.7688031171806585e+01 2.8099410858691229e+01 3.2529641923991321e+01 -3538 2 0.0 3.6517421528024975e+01 3.0778265678454737e+01 2.9461342375605703e+01 -6575 1 0.0 3.7949063348805154e+01 2.7914403014865261e+01 2.9244017598146709e+01 -4058 1 0.0 3.6896444402214996e+01 2.7675996242963528e+01 3.1279508099944106e+01 -4057 2 0.0 3.6853239565761051e+01 2.7700930730747043e+01 3.2298608550494905e+01 -2558 1 0.0 3.7791242430511154e+01 3.1202132006494111e+01 3.0301085019698043e+01 -2568 1 0.0 3.9527498626381366e+01 2.8984452817544788e+01 2.7659967357523598e+01 -992 1 0.0 3.5214904562768695e+01 2.9791845389330312e+01 3.4022295503406127e+01 -4224 1 0.0 3.5619254883369692e+01 2.8971714748387139e+01 3.7848032836439899e+01 -4222 2 0.0 3.6096397737467612e+01 2.8407712397093675e+01 3.8533925590962014e+01 -4845 1 0.0 3.9244187343081961e+01 2.9423884113556014e+01 3.3286466037179409e+01 -6538 2 0.0 3.6178047858951764e+01 3.0235592902205813e+01 3.5264493825991593e+01 -6390 1 0.0 3.8932034384478612e+01 2.8588602924121322e+01 3.5631019880041308e+01 -7418 1 0.0 3.4322887008500267e+01 2.7297469689384361e+01 3.4246965235750537e+01 -2977 2 0.0 3.8393956940367168e+01 2.7650822911937723e+01 3.6974593716571334e+01 -6540 1 0.0 3.6953596757769773e+01 2.9692498517834984e+01 3.5538226607738707e+01 -388 2 0.0 3.4033664946273980e+01 2.9584350654532084e+01 3.7145631629898247e+01 -390 1 0.0 3.4283113675445470e+01 3.0126703696969631e+01 3.6382769260248978e+01 -6539 1 0.0 3.6666154147037233e+01 3.0956453796373342e+01 3.4776865842650892e+01 -2978 1 0.0 3.7600555559627672e+01 2.7951906180417009e+01 3.7452897846106140e+01 -4223 1 0.0 3.5749608808279405e+01 2.7517269879226028e+01 3.8491490475869355e+01 -991 2 0.0 3.4703982499958606e+01 2.9365836580211536e+01 3.3225585844121241e+01 -7294 2 0.0 3.6304566893034561e+01 2.8276883796708784e+01 4.1264689884615308e+01 -4689 1 0.0 3.5566492890666296e+01 2.9005352075334986e+01 4.2740951273707680e+01 -7295 1 0.0 3.6247432043832795e+01 2.8633013707626471e+01 4.0337767895443676e+01 -4687 2 0.0 3.5186131995238576e+01 2.9313638948209384e+01 4.3645427191512454e+01 -4137 1 0.0 3.8536437155925327e+01 2.9528898081774503e+01 4.4259174226950890e+01 -7296 1 0.0 3.7151497282800932e+01 2.8618455609429166e+01 4.1631282727633149e+01 -4688 1 0.0 3.5470143681093759e+01 3.0223475622601239e+01 4.3867939173982478e+01 -4444 2 0.0 3.8892962389453956e+01 2.8968440967961520e+01 4.2305432095301754e+01 -4446 1 0.0 3.9538053034445731e+01 2.9640073467177526e+01 4.1909649892809156e+01 -4136 1 0.0 3.7830767123341005e+01 3.0863100167857070e+01 4.3962200306677829e+01 -4445 1 0.0 3.9380878007632418e+01 2.8050778263726208e+01 4.2210987599658466e+01 -5244 1 0.0 3.7602078104774584e+01 3.2259777767325346e+01 1.9021322315034181e+00 -5242 2 0.0 3.7870761868892025e+01 3.3179179219700629e+01 2.1308122601158765e+00 -1049 1 0.0 3.6392402480679955e+01 3.4090880751852765e+01 2.6771809310767511e+00 -5243 1 0.0 3.8529132707109440e+01 3.3467035339325740e+01 1.5172344916165619e+00 -5420 1 0.0 3.8886597002086901e+01 3.3697719464736039e+01 3.9186608861656111e+00 -1048 2 0.0 3.5994434497356259e+01 3.4786889642988818e+01 3.2337164437751147e+00 -1050 1 0.0 3.5071652516120523e+01 3.4508214875818609e+01 3.4504751437734664e+00 -7202 1 0.0 3.4652206765808558e+01 3.1339720002943860e+01 1.4889576746361814e+00 -5419 2 0.0 3.9374018386637395e+01 3.3994331008480721e+01 4.6923557054717415e+00 -3922 2 0.0 3.6633877252393120e+01 3.3637336342709233e+01 6.0456624420238505e+00 -1241 1 0.0 3.6677943797722719e+01 3.2712768888117935e+01 1.0831067431298912e+01 -168 1 0.0 3.7215865892363468e+01 3.1756417176119108e+01 6.7819198163876653e+00 -3924 1 0.0 3.7461262805267488e+01 3.3755913078827582e+01 5.5077746894680635e+00 -7547 1 0.0 3.6519546874970558e+01 3.2961042820695752e+01 8.6450012384763113e+00 -7548 1 0.0 3.5269463693954528e+01 3.2470851714642762e+01 9.2410431022663175e+00 -7546 2 0.0 3.6181483632765399e+01 3.2238236485644123e+01 9.1429755358954719e+00 -3923 1 0.0 3.5977843333608497e+01 3.3764972621355561e+01 5.3935114254170209e+00 -5441 1 0.0 3.4857980817146313e+01 3.2979818982891970e+01 1.5121093473037019e+01 -7588 2 0.0 3.7898602822214642e+01 3.4675128823585830e+01 1.4406245015680701e+01 -5891 1 0.0 3.8388594426641603e+01 3.2076140038611364e+01 1.1622378203210419e+01 -5442 1 0.0 3.6237731306877556e+01 3.2230864062058778e+01 1.5030202779970013e+01 -7589 1 0.0 3.7136954614982699e+01 3.4141870411252661e+01 1.4616015675697424e+01 -5440 2 0.0 3.5606246787057323e+01 3.2739157324424866e+01 1.4488364013185201e+01 -1242 1 0.0 3.6406271769002593e+01 3.2513918406167953e+01 1.2321014025781848e+01 -1240 2 0.0 3.6950373892568116e+01 3.3015978273382864e+01 1.1696710890628426e+01 -7590 1 0.0 3.7861811338469494e+01 3.5010072658264271e+01 1.3514636346047910e+01 -8297 1 0.0 3.3857133321638393e+01 3.1543252957048576e+01 1.3615048809858429e+01 -2920 2 0.0 3.3887739545724287e+01 3.3823956162258021e+01 1.6377411304561967e+01 -5890 2 0.0 3.9109914933705689e+01 3.1417334002854858e+01 1.1657872938975940e+01 -2921 1 0.0 3.4001091050948411e+01 3.4778681213515888e+01 1.6043932707860723e+01 -3802 2 0.0 3.5967097864069721e+01 3.2389160576564088e+01 2.0808940365860469e+01 -2676 1 0.0 3.8851871862024048e+01 3.4816968900332007e+01 2.1197495465308268e+01 -6038 1 0.0 3.8753619087868167e+01 3.3711347666234630e+01 1.7906864149728211e+01 -2587 2 0.0 3.5660926238112054e+01 3.2569838975167805e+01 1.8072293913882614e+01 -2589 1 0.0 3.5561074219690198e+01 3.2432944774154358e+01 1.9069571961952615e+01 -3803 1 0.0 3.6546015209869253e+01 3.3128236247204782e+01 2.1172477390501150e+01 -2588 1 0.0 3.5073235695506227e+01 3.3298828472851703e+01 1.7816047903196306e+01 -3804 1 0.0 3.5214160503371716e+01 3.2459253632486309e+01 2.1419454960559236e+01 -6039 1 0.0 3.7443160020103996e+01 3.2932085783012674e+01 1.7905084440987491e+01 -6037 2 0.0 3.8425645751936443e+01 3.2781383225522845e+01 1.7992761387128443e+01 -2674 2 0.0 3.8440768158075642e+01 3.4544734273821639e+01 2.0341691149373627e+01 -2675 1 0.0 3.8686940791747979e+01 3.3632959312667488e+01 2.0297664984919038e+01 -7251 1 0.0 3.9335504074667639e+01 3.1734656478465780e+01 1.6733954479349904e+01 -8062 2 0.0 3.4479857495189741e+01 3.1414580414234880e+01 2.3470864298876418e+01 -6256 2 0.0 3.6803345383692779e+01 3.1860758932162540e+01 2.6503233017414416e+01 -6257 1 0.0 3.7572089576428027e+01 3.1795898951725768e+01 2.7042527381837054e+01 -401 1 0.0 3.7439267412905629e+01 3.2133813149717795e+01 2.4601675366868317e+01 -400 2 0.0 3.8061506103295770e+01 3.2256254218123765e+01 2.3853560447380918e+01 -8302 2 0.0 3.5606083156319414e+01 3.4419273100051832e+01 2.6968137750301448e+01 -8304 1 0.0 3.5780541408361479e+01 3.3487454466068300e+01 2.6681855815457322e+01 -402 1 0.0 3.8728858657277492e+01 3.2862923200449799e+01 2.4206236624523992e+01 -2670 1 0.0 3.9221910949882407e+01 3.4671422535217360e+01 2.5414321040063804e+01 -8303 1 0.0 3.5568057161874904e+01 3.4391929884284629e+01 2.7908102704511712e+01 -2559 1 0.0 3.8025767577462375e+01 3.1748151042339785e+01 3.1768042757041467e+01 -2810 1 0.0 3.6700329490708718e+01 3.4532426675650854e+01 2.9673269518888326e+01 -2557 2 0.0 3.8511757578524751e+01 3.1367296727998156e+01 3.0974238834524481e+01 -2822 1 0.0 3.4141419333921782e+01 3.2883438546112451e+01 2.9404561589616790e+01 -2480 1 0.0 3.4597952852471018e+01 3.4867977525304539e+01 3.3109637937712392e+01 -2481 1 0.0 3.5316032791626391e+01 3.4583473628393115e+01 3.1705822405901518e+01 -2809 2 0.0 3.5707537866546708e+01 3.4438555388870839e+01 2.9844360845385477e+01 -5759 1 0.0 3.9330803927183460e+01 3.4665385545031150e+01 2.9734918287835093e+01 -2479 2 0.0 3.5055182452437144e+01 3.4206605736083553e+01 3.2573161759585389e+01 -848 1 0.0 3.5834126631320721e+01 3.5158032988389877e+01 3.7889225188577100e+01 -1046 1 0.0 3.8517681228363948e+01 3.4633388198887879e+01 3.5858675523992602e+01 -2124 1 0.0 3.4184472864075680e+01 3.2605755370022791e+01 3.5491083561579444e+01 -1018 2 0.0 3.5116928986129224e+01 3.4177993503942339e+01 3.5953002573575688e+01 -4053 1 0.0 3.8516241181321071e+01 3.3218676150562985e+01 3.8694917193659549e+01 -1047 1 0.0 3.7748125463107279e+01 3.3556458873082718e+01 3.6574213767080877e+01 -5567 1 0.0 3.7569986495654959e+01 3.2934019839831073e+01 3.4239590322658174e+01 -1045 2 0.0 3.7845636461500931e+01 3.3976495671207651e+01 3.5694810959311567e+01 -1020 1 0.0 3.6020163944191900e+01 3.4217034626188386e+01 3.5566396648037156e+01 -5566 2 0.0 3.7178944349102849e+01 3.2271906304559273e+01 3.3606966827904699e+01 -1019 1 0.0 3.4598046288813478e+01 3.4995477949078342e+01 3.5999554976242834e+01 -4052 1 0.0 3.7245738040407261e+01 3.2448715229272942e+01 3.8477552394655532e+01 -4051 2 0.0 3.8103725341101701e+01 3.2641154612869300e+01 3.8034532060766509e+01 -5568 1 0.0 3.6431473551977660e+01 3.2784863471297619e+01 3.3185789203112179e+01 -3596 1 0.0 3.5736398492913878e+01 3.3295517707251030e+01 3.9603286483620764e+01 -2379 1 0.0 3.6815896229357023e+01 3.2876334011158058e+01 4.2936031786066579e+01 -7880 1 0.0 3.8850689856593938e+01 3.4198163927820644e+01 4.2481729469593958e+01 -8324 1 0.0 3.6585077574527325e+01 3.5036519931648677e+01 4.2081437987367437e+01 -2377 2 0.0 3.6725648128471597e+01 3.1909282407532757e+01 4.2669122240548063e+01 -847 2 0.0 3.6092675326017662e+01 3.5098257000166491e+01 3.8807415975133992e+01 -2378 1 0.0 3.6565276725137274e+01 3.2055747798647658e+01 4.1704364665953591e+01 -8323 2 0.0 3.7149153155278263e+01 3.4695663921063286e+01 4.2740532930911613e+01 -3595 2 0.0 3.5947657372445256e+01 3.2407420805675486e+01 3.9894754084881626e+01 -3597 1 0.0 3.5147339317975224e+01 3.1927481809406778e+01 3.9725220790069727e+01 -8325 1 0.0 3.6875805235696987e+01 3.5171437847499760e+01 4.3532255905054555e+01 -6922 2 0.0 3.4385949320730830e+01 3.6759619286652033e+01 2.0748658403628730e+00 -7085 1 0.0 3.7526506168695519e+01 3.6411546176742505e+01 3.2941391007599230e+00 -7084 2 0.0 3.8357517042143819e+01 3.6922132952857218e+01 3.4170384083290184e+00 -6609 1 0.0 3.5424487175233516e+01 3.6630287053168843e+01 4.2342418485084610e-01 -7086 1 0.0 3.8153971784555871e+01 3.7533286234219005e+01 4.2158299601123650e+00 -6923 1 0.0 3.4898882861138496e+01 3.6005415018244776e+01 2.4386269776330582e+00 -3503 1 0.0 3.4228152042319650e+01 3.8508453834611963e+01 2.9811398609967088e+00 -3801 1 0.0 3.6216502116401855e+01 3.8916811031827521e+01 7.2236284327614859e+00 -3799 2 0.0 3.5302661507081417e+01 3.8743590816030704e+01 7.5075359438592697e+00 -903 1 0.0 3.6000617192271328e+01 3.6496748322014966e+01 8.2840172861591022e+00 -901 2 0.0 3.6516845155801811e+01 3.5703541930960952e+01 7.9713706190311839e+00 -3298 2 0.0 3.7633638681803490e+01 3.8788076789374067e+01 5.6416511118185735e+00 -3800 1 0.0 3.4995482433663142e+01 3.8102647314594307e+01 6.8234370653227261e+00 -549 1 0.0 3.9018451791266180e+01 3.5951052171946792e+01 7.8215266695417238e+00 -5204 1 0.0 3.8052306007530007e+01 3.9072594218742594e+01 1.0256076399427602e+01 -902 1 0.0 3.6222669677947856e+01 3.5473802422817712e+01 7.0329281149068841e+00 -3299 1 0.0 3.8430713782923149e+01 3.9111699084796179e+01 6.0521320599253912e+00 -548 1 0.0 3.9479169980782196e+01 3.5570101065577688e+01 6.4888016118656031e+00 -7448 1 0.0 3.7415207164636556e+01 3.6753072164343969e+01 1.1276624997007689e+01 -7447 2 0.0 3.7660943017249565e+01 3.5868675811638234e+01 1.1568459179107020e+01 -7987 2 0.0 3.3862905592104475e+01 3.6668362967160384e+01 1.5657614897337851e+01 -2510 1 0.0 3.4728331092657989e+01 3.6998787924273948e+01 1.2813397627705481e+01 -8450 1 0.0 3.7162943071507073e+01 3.6111178649678422e+01 1.6121798089548548e+01 -2511 1 0.0 3.4148991423403416e+01 3.6241665700060004e+01 1.3910231432681293e+01 -2509 2 0.0 3.4425372025470082e+01 3.6104373762003526e+01 1.2941589505798300e+01 -7449 1 0.0 3.6936431660998238e+01 3.5214262500250200e+01 1.1401670667252837e+01 -5203 2 0.0 3.7550736869440868e+01 3.8568478237571966e+01 1.0936935023034399e+01 -7989 1 0.0 3.4044376556287688e+01 3.7631137122655161e+01 1.5942865309644230e+01 -3707 1 0.0 3.8510224136212365e+01 3.9033825633860893e+01 1.2420789835669300e+01 -5428 2 0.0 3.4858702644297999e+01 3.6071423032421052e+01 1.8432598484541554e+01 -5429 1 0.0 3.5658207932084814e+01 3.5717343865030855e+01 1.7956951099749197e+01 -4173 1 0.0 3.5689806603042364e+01 3.7358899730003060e+01 2.0067288513845519e+01 -8451 1 0.0 3.8344362845371180e+01 3.6232965980289514e+01 1.7061706802038703e+01 -4997 1 0.0 3.9548674367656773e+01 3.5495991628064168e+01 1.8747958933667871e+01 -8449 2 0.0 3.7418429233082072e+01 3.6526363298621526e+01 1.7000421307327034e+01 -4171 2 0.0 3.6165209373463583e+01 3.8026954865552327e+01 2.0641031434009815e+01 -5430 1 0.0 3.4362563026692776e+01 3.6491214558635107e+01 1.7656126008131032e+01 -4172 1 0.0 3.6906828022852523e+01 3.8199688227833974e+01 2.0088980542290937e+01 -2191 2 0.0 3.4746263865507188e+01 3.8985896107553316e+01 1.6752619771959356e+01 -7872 1 0.0 3.7281492325073494e+01 3.6001934599304128e+01 2.5033219598964010e+01 -7870 2 0.0 3.7838413437617135e+01 3.5880071890388791e+01 2.5854322891044777e+01 -7871 1 0.0 3.7218999960659566e+01 3.5401722301543685e+01 2.6378768874457538e+01 -5514 1 0.0 3.5683015096098309e+01 3.8779320424701083e+01 2.6285981126133048e+01 -7496 1 0.0 3.5743352720465936e+01 3.7077208282199692e+01 2.3580598404532275e+01 -6843 1 0.0 3.9121868247494064e+01 3.6671197734609798e+01 2.2363282422001035e+01 -8536 2 0.0 3.4542643818877096e+01 3.7818439004421059e+01 2.4585887461972710e+01 -2796 1 0.0 3.8845906431363780e+01 3.7559020516626944e+01 2.5853533249412163e+01 -7497 1 0.0 3.6569681847198609e+01 3.7048724968534373e+01 2.2316767345444628e+01 -7495 2 0.0 3.6607308631620555e+01 3.6737896965144358e+01 2.3238587573111911e+01 -5512 2 0.0 3.5498750174560563e+01 3.8912003624691771e+01 2.7262273028250778e+01 -4322 1 0.0 3.7046178876856501e+01 3.8738743819174381e+01 2.4061152243645523e+01 -2794 2 0.0 3.9173815685394580e+01 3.8470097694539533e+01 2.5881100985039652e+01 -8537 1 0.0 3.4097778114409081e+01 3.8515088358444501e+01 2.4042350219622239e+01 -6246 1 0.0 3.8592662440516833e+01 3.8965272295082357e+01 2.7495504955908213e+01 -5674 2 0.0 3.9233411337102815e+01 3.6675771986123060e+01 3.2190927663082945e+01 -6245 1 0.0 3.8565503079158354e+01 3.8750131397640736e+01 2.8935170707610034e+01 -5676 1 0.0 3.8418325119113987e+01 3.6684508573839999e+01 3.2746209749070729e+01 -5760 1 0.0 3.8880049184415419e+01 3.5709952837481637e+01 3.0684843568714175e+01 -4714 2 0.0 3.4737238193580446e+01 3.6930975991805660e+01 2.8968157594189698e+01 -4715 1 0.0 3.5099376668837849e+01 3.7643789187485815e+01 2.8396126165124638e+01 -2811 1 0.0 3.5348828011920389e+01 3.5364261214995267e+01 2.9768371996715590e+01 -7538 1 0.0 3.6968957116186282e+01 3.9123150095037474e+01 3.2487967880170984e+01 -1354 2 0.0 3.3982185404734579e+01 3.8412464546299631e+01 3.1121006008614017e+01 -4716 1 0.0 3.4536356833220282e+01 3.7342478209832677e+01 2.9818855179843151e+01 -3521 1 0.0 3.6342412145548778e+01 3.5958727533225641e+01 3.3122944254726931e+01 -1356 1 0.0 3.4914763483201689e+01 3.8697223510894894e+01 3.1305443811252559e+01 -5758 2 0.0 3.8708197746335259e+01 3.5433008396376408e+01 2.9741134549389315e+01 -5513 1 0.0 3.6326791053452098e+01 3.8977272059625449e+01 2.7663043196760594e+01 -3522 1 0.0 3.6472127393297690e+01 3.6986472572586635e+01 3.4305931425759482e+01 -6142 2 0.0 3.6101187628608990e+01 3.8688388111747400e+01 3.5626334784968904e+01 -6144 1 0.0 3.6406457616356690e+01 3.8292378305445951e+01 3.6451937307788825e+01 -7087 2 0.0 3.6497690202044701e+01 3.8083750938485672e+01 3.8570376244241061e+01 -3520 2 0.0 3.6590775487476783e+01 3.6930379444881396e+01 3.3309802030708909e+01 -7088 1 0.0 3.7457044373076677e+01 3.7922166504261639e+01 3.8657969524387596e+01 -7089 1 0.0 3.6384160096934274e+01 3.9047851609006457e+01 3.8668494058998874e+01 -6607 2 0.0 3.5564196731877367e+01 3.6757788052036076e+01 4.4105920712021430e+01 -4908 1 0.0 3.6510968454375607e+01 3.8263702684738689e+01 4.3796956083106991e+01 -6608 1 0.0 3.4591794294703838e+01 3.6701935830689408e+01 4.3738518987789618e+01 -849 1 0.0 3.5962212800501653e+01 3.6017759308420935e+01 3.9124276602056284e+01 -3614 1 0.0 3.6462591141601919e+01 4.1574918099819847e+01 3.8184138694084364e+00 -3504 1 0.0 3.4774123371618366e+01 3.9810369308825905e+01 3.5461633301535378e+00 -3615 1 0.0 3.7162303787007104e+01 4.0403812094833512e+01 3.0300776439802415e+00 -2474 1 0.0 3.8179250767542761e+01 4.1222673867785353e+01 9.9901104403432228e-01 -3300 1 0.0 3.7221382829572704e+01 3.9628680908320526e+01 5.2073448828808067e+00 -2475 1 0.0 3.7601907790605622e+01 3.9860576038823091e+01 6.4980737040776582e-01 -3613 2 0.0 3.6562293282022296e+01 4.0595678681081445e+01 3.8381787806396863e+00 -2473 2 0.0 3.7929077827669992e+01 4.0387359623099847e+01 1.3940759043501736e+00 -5959 2 0.0 3.8960380300676071e+01 4.3033510642969631e+01 6.4733867091760622e-01 -1140 1 0.0 3.9253926887451641e+01 4.2311378564674044e+01 4.5770988641265724e+00 -3502 2 0.0 3.3942821251805391e+01 3.9311943655578467e+01 3.4646268861609579e+00 -7067 1 0.0 3.4712410109944670e+01 4.2973785682794635e+01 4.4173738590712164e+00 -5252 1 0.0 3.5275956609779136e+01 4.0883027010153157e+01 1.0052702691892799e+01 -4636 2 0.0 3.4822897268165853e+01 4.2504638209209929e+01 9.9458469456034635e+00 -8435 1 0.0 3.4018026564793580e+01 4.0309817038003914e+01 7.3470196838823894e+00 -5251 2 0.0 3.5253816590071899e+01 3.9872265514668989e+01 1.0142311695707440e+01 -4637 1 0.0 3.4496051670007212e+01 4.3045351552259532e+01 9.1724233469364975e+00 -5253 1 0.0 3.5263266926280330e+01 3.9483346958714570e+01 9.2153773720459213e+00 -5992 2 0.0 3.9345670307574551e+01 3.9699478702040622e+01 9.4194124768754168e+00 -1472 1 0.0 3.9412159531720661e+01 4.2387560366809815e+01 1.0623600433956467e+01 -3470 1 0.0 3.5194050991824454e+01 3.9532689606779890e+01 1.2153544496061439e+01 -3469 2 0.0 3.5073880720547280e+01 3.9242634954278145e+01 1.3098191342046459e+01 -3471 1 0.0 3.4344882362750717e+01 3.9760930908243822e+01 1.3410170304580207e+01 -8268 1 0.0 3.6396442023120429e+01 4.0232208042384364e+01 1.4404793539098341e+01 -1565 1 0.0 3.7224764328312574e+01 4.2693789461897296e+01 1.4980333912844072e+01 -8267 1 0.0 3.7848392166251635e+01 4.0493598946000688e+01 1.4092742441621761e+01 -8266 2 0.0 3.7096173087136002e+01 4.0898555727718595e+01 1.4575868450012925e+01 -3706 2 0.0 3.9237857408498336e+01 3.9300448046367286e+01 1.2956026753029532e+01 -2193 1 0.0 3.5340497932690958e+01 3.9423200079961077e+01 1.6162339862718035e+01 -5205 1 0.0 3.6787983733745172e+01 3.9215510655833640e+01 1.0914539788672556e+01 -83 1 0.0 3.4825198962210386e+01 3.9323484864138599e+01 2.0976694108075865e+01 -7738 2 0.0 3.7717931292258612e+01 4.2012743168393548e+01 1.9893766853723090e+01 -7740 1 0.0 3.7268173683347960e+01 4.2656848414440802e+01 1.9297106868107150e+01 -7739 1 0.0 3.7107630330339163e+01 4.1828141394553235e+01 2.0591658313082355e+01 -4717 2 0.0 3.8024912573949699e+01 3.9261744959687952e+01 1.8732782186299026e+01 -82 2 0.0 3.4136401909110887e+01 4.0008156885695179e+01 2.1193519374515230e+01 -4718 1 0.0 3.8037690271593625e+01 4.0253331907800721e+01 1.8817580112808137e+01 -2192 1 0.0 3.4102270499910531e+01 3.9610532519901668e+01 1.7125527543136837e+01 -8502 1 0.0 3.9539985874830137e+01 4.1300090057260320e+01 2.0754365189241788e+01 -4719 1 0.0 3.7876789560510829e+01 3.9187669777450239e+01 1.7787908747855319e+01 -4321 2 0.0 3.6806715299343466e+01 3.9619984873843904e+01 2.4511421217883782e+01 -5490 1 0.0 3.4382290556846748e+01 4.0385381697223444e+01 2.6703660227504823e+01 -1145 1 0.0 3.8484278992562018e+01 4.2285562409883909e+01 2.3376242624694115e+01 -5784 1 0.0 3.6614955101427057e+01 4.0869006815256547e+01 2.2993612382971691e+01 -4323 1 0.0 3.7701278536962775e+01 3.9865863044505538e+01 2.4807166217429526e+01 -5782 2 0.0 3.6086926733088092e+01 4.1691174971421091e+01 2.2723665344491003e+01 -1144 2 0.0 3.9029920727323059e+01 4.1490943171080680e+01 2.3597144492257385e+01 -5783 1 0.0 3.5267708398161950e+01 4.1526589914571922e+01 2.2253370366874062e+01 -6462 1 0.0 3.5101096690381340e+01 4.3031188217747072e+01 2.5181997938684752e+01 -7539 1 0.0 3.6199896908590780e+01 4.0305966611592766e+01 3.2080239522168284e+01 -814 2 0.0 3.9281921438218411e+01 4.1385059271272468e+01 3.1938203645936351e+01 -4829 1 0.0 3.7502909205134983e+01 4.1161150947742897e+01 2.8901929090047432e+01 -1518 1 0.0 3.4101543486059420e+01 4.2711821921465557e+01 2.8066318907504570e+01 -7537 2 0.0 3.6593557255198938e+01 3.9507767240973855e+01 3.1665306194197289e+01 -816 1 0.0 3.8424790986168439e+01 4.1118101780874795e+01 3.1480387157189561e+01 -1517 1 0.0 3.5051925795579479e+01 4.2076141834372720e+01 2.9178881204868475e+01 -6244 2 0.0 3.8103338201845041e+01 3.9284023658679523e+01 2.8237689056282310e+01 -7886 1 0.0 3.6700933325548597e+01 4.2746375710098725e+01 3.0916392352189032e+01 -4828 2 0.0 3.7117528451320332e+01 4.1936903503706695e+01 2.9322665275196137e+01 -3844 2 0.0 3.5086822357932327e+01 4.1579848456015796e+01 3.2851585951641781e+01 -4830 1 0.0 3.7171592914437859e+01 4.2692437966112578e+01 2.8596179941895297e+01 -1516 2 0.0 3.4176457716545698e+01 4.2482150785675877e+01 2.8987026796861283e+01 -3846 1 0.0 3.5624582243742488e+01 4.2351939393304598e+01 3.3016355615405601e+01 -3845 1 0.0 3.4861951164708913e+01 4.1308165904771471e+01 3.3742981792195877e+01 -1624 2 0.0 3.3893083184933886e+01 4.0523672877576956e+01 3.5677202914698668e+01 -1625 1 0.0 3.4323168204694866e+01 3.9568186036933078e+01 3.5722697094108995e+01 -6991 2 0.0 3.8656454352553276e+01 3.9899375535475656e+01 3.4327474519730771e+01 -1233 1 0.0 3.5853743663509263e+01 4.1773876894985321e+01 3.8641632006839075e+01 -1626 1 0.0 3.4581287988086657e+01 4.1114081474767943e+01 3.6134647983098404e+01 -1543 2 0.0 3.5226680280213870e+01 4.2883863141185252e+01 3.7289104722293217e+01 -6992 1 0.0 3.8824276534246323e+01 4.0706727299652307e+01 3.3825330687739068e+01 -6993 1 0.0 3.9477749546663645e+01 3.9578485815645358e+01 3.4565804820870554e+01 -1157 1 0.0 3.8609890241085552e+01 4.0697513563697257e+01 3.6584043847284008e+01 -6143 1 0.0 3.6854846849936607e+01 3.9164119325773065e+01 3.5222437287215328e+01 -1156 2 0.0 3.9070231510672471e+01 4.0440379833835721e+01 3.7341163098423223e+01 -1158 1 0.0 3.8781720902395847e+01 4.1010542690636548e+01 3.8086922024922671e+01 -2103 1 0.0 3.6306624042997171e+01 4.2584329761341429e+01 4.0579247733020040e+01 -1231 2 0.0 3.6109394366119076e+01 4.1073457574735400e+01 3.9344032697069949e+01 -6230 1 0.0 3.9095873722583448e+01 4.1530645425494441e+01 4.2486729099999195e+01 -5715 1 0.0 3.5680868369801594e+01 4.0586494070680118e+01 4.3210214088477485e+01 -1232 1 0.0 3.5228245092897033e+01 4.0873831556242749e+01 3.9712623050134013e+01 -4216 2 0.0 3.8489163231741742e+01 3.9802256250254729e+01 4.1278912227939372e+01 -4218 1 0.0 3.9186215323793128e+01 3.9275493559404126e+01 4.0777497709430861e+01 -5713 2 0.0 3.5018202543252229e+01 4.0953559930881269e+01 4.2545055424865126e+01 -6229 2 0.0 3.8877161605655871e+01 4.2476517663962447e+01 4.2686782251823843e+01 -4217 1 0.0 3.7838187164673144e+01 4.0111129583364075e+01 4.0642039582308001e+01 -5714 1 0.0 3.5425558852714914e+01 4.1761134435938011e+01 4.2126782517490213e+01 -6231 1 0.0 3.9112055273732558e+01 4.2632588797814698e+01 4.3649211563127849e+01 -2102 1 0.0 3.7380626699267069e+01 4.2912451420858680e+01 4.1698466934959683e+01 -4907 1 0.0 3.7410881734167361e+01 3.9231513774191050e+01 4.3004898812023043e+01 -4906 2 0.0 3.7031812281366790e+01 3.9137415928916624e+01 4.3893881043570630e+01 -1204 2 0.0 3.6406369254915148e+01 4.5997037501392860e+01 4.4589458440457106e+00 -7068 1 0.0 3.5937669655798949e+01 4.3351934219383914e+01 5.2160396386769570e+00 -5961 1 0.0 3.8189009912007123e+01 4.3551167560582385e+01 9.9449575320840222e-01 -1206 1 0.0 3.7318457452839866e+01 4.5737747512766951e+01 4.2950991853726928e+00 -6821 1 0.0 3.5400420902279542e+01 4.6234959825482498e+01 3.0058459363877721e-01 -115 2 0.0 3.8770790593958672e+01 4.4503583290192779e+01 4.6231806347566726e+00 -4924 2 0.0 3.6209597503406279e+01 4.3397998238462819e+01 1.1097708047194270e+00 -1205 1 0.0 3.5889331101265064e+01 4.5130634420803872e+01 4.2648494142610804e+00 -4926 1 0.0 3.5853098016364612e+01 4.4167063099948855e+01 6.1975491345642753e-01 -4925 1 0.0 3.5805246072141514e+01 4.3383410168484609e+01 1.9930793135852087e+00 -7066 2 0.0 3.5631079626541464e+01 4.3344131652785087e+01 4.3063868957783606e+00 -117 1 0.0 3.9549506200944620e+01 4.5079930364571709e+01 4.7608165563604148e+00 -1759 2 0.0 3.8279312201242263e+01 4.7002811181869809e+01 1.5626247338203816e+00 -6820 2 0.0 3.5219331072085275e+01 4.6965873340377115e+01 9.0046941538532299e-01 -1760 1 0.0 3.8482023907191461e+01 4.6865529181504698e+01 6.1998862514693609e-01 -4832 1 0.0 3.6737011729036979e+01 4.4579736844644458e+01 7.4363213776491426e+00 -4831 2 0.0 3.7355530904828008e+01 4.3852112060945224e+01 7.1955802905025079e+00 -4331 1 0.0 3.5966556423440181e+01 4.6337312769414922e+01 6.4716968051695662e+00 -4332 1 0.0 3.5542040474037456e+01 4.6621256165901301e+01 7.9723662463176161e+00 -4330 2 0.0 3.5547689636265801e+01 4.5936931345676626e+01 7.2823588692766288e+00 -933 1 0.0 3.4188248609590431e+01 4.4616009417324243e+01 7.5213935976223407e+00 -116 1 0.0 3.8441116606355656e+01 4.4482712340956809e+01 5.5409521164382376e+00 -4833 1 0.0 3.7438172259997565e+01 4.3168094398611167e+01 7.8248856268169966e+00 -3345 1 0.0 3.8756091514248254e+01 4.6992487018389681e+01 7.5081376920099014e+00 -4638 1 0.0 3.5110216717235168e+01 4.3193293712228723e+01 1.0606640195776857e+01 -6500 1 0.0 3.9185894974462812e+01 4.5236994494931274e+01 1.1123120689742773e+01 -1566 1 0.0 3.6474083170320853e+01 4.3979741947821147e+01 1.5410221127813378e+01 -1564 2 0.0 3.7310886697602307e+01 4.3687302389944030e+01 1.4998375121771089e+01 -3883 2 0.0 3.4934306046558447e+01 4.5144187532677471e+01 1.1613141822418910e+01 -4457 1 0.0 3.7094097548459324e+01 4.5261529144124111e+01 1.3672645355634231e+01 -4456 2 0.0 3.7111676744288516e+01 4.6125151443473754e+01 1.3236062423112042e+01 -6501 1 0.0 3.8499368494291517e+01 4.6235296028373014e+01 1.2177223443386607e+01 -4458 1 0.0 3.6829299250730664e+01 4.6768882192578211e+01 1.3955445332346500e+01 -3884 1 0.0 3.5556310838568820e+01 4.5563777977306259e+01 1.2222362507051079e+01 -6499 2 0.0 3.9231434856791545e+01 4.6145316187773012e+01 1.1494403526794674e+01 -3885 1 0.0 3.4481136414106466e+01 4.5841652783979733e+01 1.1031103362568359e+01 -5267 1 0.0 3.4027386591865074e+01 4.4674387073685885e+01 1.3294506161734194e+01 -6428 1 0.0 3.5973638681279773e+01 4.6741273832847817e+01 1.6051561097861310e+01 -8160 1 0.0 3.9094563642894435e+01 4.3347566674172711e+01 1.6272979657817640e+01 -538 2 0.0 3.5073185944116936e+01 4.4608671498553960e+01 1.6398944025746882e+01 -5070 1 0.0 3.9117464373174897e+01 4.7008473275052040e+01 1.6405361281043955e+01 -7704 1 0.0 3.8093178733469578e+01 4.4899497204614143e+01 2.1105246586436632e+01 -539 1 0.0 3.5574722275696359e+01 4.4615952564774993e+01 1.7258239632026651e+01 -7702 2 0.0 3.7558296349412466e+01 4.5480413669889856e+01 2.0560192573516581e+01 -8239 2 0.0 3.6003642682021919e+01 4.3935460987282944e+01 1.8810642796699213e+01 -8240 1 0.0 3.6509589512283448e+01 4.4551820492677763e+01 1.9421249460339368e+01 -8241 1 0.0 3.5097131129699775e+01 4.3920111596861318e+01 1.9195989300508128e+01 -7703 1 0.0 3.8157604421646631e+01 4.6208812833105227e+01 2.0266180838789129e+01 -540 1 0.0 3.4168512906269498e+01 4.4351317142996116e+01 1.6720178125252453e+01 -5869 2 0.0 3.7077043049760910e+01 4.4123995685296372e+01 2.7552742135956709e+01 -5996 1 0.0 3.4257720041700516e+01 4.5902355881875458e+01 2.4066049397427687e+01 -7440 1 0.0 3.7945969225148403e+01 4.4770992782949854e+01 2.3946408381942788e+01 -5995 2 0.0 3.3995390640071903e+01 4.6406207815030214e+01 2.3283374583545104e+01 -6460 2 0.0 3.5004439172173484e+01 4.4000785586485961e+01 2.5426623586012859e+01 -2327 1 0.0 3.9505540244654689e+01 4.5446421346162879e+01 2.5579308897237990e+01 -7439 1 0.0 3.6920607946850751e+01 4.3782609532561793e+01 2.3270532379987287e+01 -6461 1 0.0 3.5591884925939191e+01 4.4052728071256411e+01 2.6198342535254760e+01 -5870 1 0.0 3.7979512771998685e+01 4.4262836893797129e+01 2.7263903003911405e+01 -7438 2 0.0 3.7870410901036081e+01 4.3937318774829585e+01 2.3451750416419767e+01 -1849 2 0.0 3.9013889142558298e+01 4.6540196265158862e+01 2.3927220693522234e+01 -1851 1 0.0 3.9380553570703576e+01 4.6734031078201490e+01 2.3056145121128345e+01 -5042 1 0.0 3.4944867625596189e+01 4.5131819750912697e+01 3.0504904065647871e+01 -5041 2 0.0 3.4815766914648805e+01 4.5944613404715220e+01 3.1001994487669997e+01 -7885 2 0.0 3.6633342785290843e+01 4.3527282211098388e+01 3.1530133007497319e+01 -6364 2 0.0 3.6767212524007796e+01 4.6706240300681408e+01 2.8887501491300874e+01 -7887 1 0.0 3.7466398042203373e+01 4.4008881889348693e+01 3.1432963917608948e+01 -4790 1 0.0 3.5024248096812308e+01 4.6264369652803126e+01 3.2829839976554737e+01 -6365 1 0.0 3.6114246595753549e+01 4.6830467270039527e+01 2.9604686562321625e+01 -5043 1 0.0 3.4143334063891878e+01 4.6490946043190291e+01 3.0504746948541147e+01 -6334 2 0.0 3.9501445364322556e+01 4.4235141363578450e+01 3.1193126330670630e+01 -5871 1 0.0 3.6796547170702894e+01 4.4845880693006478e+01 2.8101575425105406e+01 -6335 1 0.0 3.9519540305269999e+01 4.3273493221263095e+01 3.1386955825578934e+01 -1545 1 0.0 3.5802746987870606e+01 4.3254886400196781e+01 3.6527848593663464e+01 -422 1 0.0 3.7767163453622764e+01 4.3655357677463478e+01 3.4744257793983579e+01 -4791 1 0.0 3.5089551374805218e+01 4.6977411610063967e+01 3.4182957343211584e+01 -1544 1 0.0 3.4453618565020378e+01 4.3503707790909580e+01 3.7345152650817965e+01 -421 2 0.0 3.6759415393402797e+01 4.3522111929710036e+01 3.4775735232028822e+01 -423 1 0.0 3.6339125050441019e+01 4.4286140826073272e+01 3.4328912558256846e+01 -4789 2 0.0 3.5607724511519883e+01 4.6323213858778985e+01 3.3594801140263300e+01 -1375 2 0.0 3.9364806780674954e+01 4.3358472059476597e+01 3.4877686931138655e+01 -676 2 0.0 3.8262991045375934e+01 4.4235908733571783e+01 3.8446294903173040e+01 -677 1 0.0 3.7836586929979944e+01 4.5111250338832406e+01 3.8379363720034618e+01 -6866 1 0.0 3.6549036523318918e+01 4.5008834021794996e+01 4.1368652935477712e+01 -5600 1 0.0 3.4525943351583663e+01 4.5016259807168147e+01 4.2765306821434493e+01 -6867 1 0.0 3.6559574984729672e+01 4.6347923226297880e+01 4.0534206339918370e+01 -678 1 0.0 3.8633185293440583e+01 4.4119425122242149e+01 3.9349358987745049e+01 -6865 2 0.0 3.6510618265956410e+01 4.5954526809709940e+01 4.1428249046496504e+01 -5599 2 0.0 3.4607604107057718e+01 4.5110375385157944e+01 4.3748528079003151e+01 -2101 2 0.0 3.6562846720273086e+01 4.3252504478146690e+01 4.1284538491647879e+01 -15 1 0.0 3.7632161481871535e+01 4.6905689134252640e+01 4.2380443170011162e+01 -5601 1 0.0 3.3959220106195254e+01 4.4412315134840327e+01 4.3931823645486489e+01 -8232 1 0.0 4.1487807626253534e+01 -4.2446701856058922e-02 2.3046965171415352e+00 -4011 1 0.0 4.0901936067768567e+01 2.1725433471374500e+00 1.9631229730891180e+00 -6105 1 0.0 4.3676944802865016e+01 2.8840838691634962e+00 2.8567593093837425e+00 -995 1 0.0 4.4471936818028254e+01 3.9122459147378241e-01 6.8180064045822397e-01 -6103 2 0.0 4.3954105202852752e+01 3.1940080956668488e+00 1.9887296971400406e+00 -4009 2 0.0 4.0466823350878670e+01 1.4146935228895359e+00 2.4696035125026525e+00 -8389 2 0.0 4.1536612734019499e+01 3.4756874160126401e+00 8.4555974143753998e-01 -4010 1 0.0 4.0445433024133145e+01 1.7386830402680054e+00 3.3685519820165655e+00 -3344 1 0.0 3.9975566758443563e+01 5.0685090083238638e-01 7.4752009676828779e+00 -6496 2 0.0 3.9806280796703092e+01 2.1846779413408548e+00 8.5936560368392776e+00 -6498 1 0.0 4.0417131340372258e+01 1.9560891674795502e+00 9.3531171900888612e+00 -6927 1 0.0 4.1364615077108027e+01 1.3861462310101749e+00 1.4201076462536706e+01 -7535 1 0.0 4.3827811847041303e+01 2.8943288539373402e+00 1.3391572010757120e+01 -6926 1 0.0 4.1325673997724351e+01 2.0511297822704799e+00 1.5566613758080573e+01 -460 2 0.0 4.3000880395427906e+01 1.1691235511533107e+00 1.2985830430816737e+01 -6925 2 0.0 4.0803038964657318e+01 1.8433812439272570e+00 1.4825517795338463e+01 -8339 1 0.0 4.0661099529952978e+01 1.7297995855997876e+00 1.1725179973090198e+01 -462 1 0.0 4.3756321295315729e+01 5.5248487127766088e-01 1.2850902250907248e+01 -2282 1 0.0 3.9975683188840385e+01 2.8655470778375256e+00 1.3626473053973696e+01 -2281 2 0.0 3.9982430840644362e+01 3.2028220058778212e+00 1.2668140375452628e+01 -8338 2 0.0 4.1070988109827603e+01 1.1387371308096039e+00 1.1118732046882416e+01 -461 1 0.0 4.2525106800600639e+01 1.1635499276476744e+00 1.2152975670151763e+01 -8340 1 0.0 4.0651865741154808e+01 2.8265097187361810e-01 1.1404934420146242e+01 -3898 2 0.0 4.5181426628059263e+01 -2.7588872829232503e-01 1.1890837707186128e+01 -2145 1 0.0 4.4243592511236749e+01 1.0448314427627596e+00 1.7013736868057119e+01 -1496 1 0.0 4.3017306994189035e+01 2.8928850955455929e+00 1.7457952231284114e+01 -6968 1 0.0 4.0764668455253954e+01 1.9101041810381858e-01 2.0475685166040218e+01 -1495 2 0.0 4.2267968165827192e+01 3.4377904901097609e+00 1.7092298859046206e+01 -6967 2 0.0 3.9889004122777244e+01 1.2460684265860889e-01 2.0941734716165865e+01 -6871 2 0.0 4.2845146539358218e+01 2.7880300365703277e+00 2.0455602992113345e+01 -6872 1 0.0 4.2259005077534084e+01 2.6573021021268750e+00 2.1252057031175980e+01 -5015 1 0.0 4.4872002406233911e+01 1.8120615298201472e+00 2.1058430226894505e+01 -6873 1 0.0 4.2262607642255993e+01 2.2790983026387295e+00 1.9854047249510923e+01 -2143 2 0.0 4.3938994452657617e+01 1.4060664659526403e+00 1.7867025434897339e+01 -5472 1 0.0 4.2834518585019822e+01 2.1956133784894472e-01 1.9072159617985115e+01 -6443 1 0.0 3.9609141107030375e+01 2.6766481680349696e+00 1.9470564062436306e+01 -2144 1 0.0 4.4730643197825543e+01 1.5598814104013112e+00 1.8348445106860090e+01 -6442 2 0.0 4.0220802283985890e+01 3.4060941489442680e+00 1.9174444055145113e+01 -5470 2 0.0 4.2060761166811375e+01 -3.0906792180537074e-01 1.9360681824243716e+01 -328 2 0.0 4.0503355319026596e+01 2.1743275861599396e+00 2.7105883770851310e+01 -7629 1 0.0 4.0316144573225849e+01 3.0810319305699894e+00 2.2797033918401329e+01 -2455 2 0.0 4.2279533349710782e+01 1.4962305360620280e+00 2.4826669479548563e+01 -2456 1 0.0 4.1618404320551349e+01 1.6449877920275564e+00 2.5576363190609914e+01 -2457 1 0.0 4.1853379079975269e+01 1.8133056146739013e+00 2.4004788593140866e+01 -1907 1 0.0 4.4550059954683732e+01 -2.9866462717861114e-01 2.4261443867997311e+01 -1674 1 0.0 4.5053321547043453e+01 4.6830907411697287e-01 2.6258300182479488e+01 -7628 1 0.0 4.0270351047835874e+01 1.6511280856093391e+00 2.2075607389750640e+01 -1908 1 0.0 4.3071236961110948e+01 2.1573932510917915e-01 2.4613383124394883e+01 -7627 2 0.0 4.0799769535603573e+01 2.1826828181146709e+00 2.2682095359440765e+01 -1672 2 0.0 4.4483370894495870e+01 3.5019552855971747e-01 2.6967762706388573e+01 -329 1 0.0 4.0108774789945713e+01 1.3760753508956676e+00 2.7515907375811462e+01 -1673 1 0.0 4.3880034605272421e+01 -3.4077481330196252e-01 2.6767863695238461e+01 -2382 1 0.0 4.4572431676945214e+01 1.3436952846528853e+00 3.0884782936348198e+01 -8398 2 0.0 4.2846705770698705e+01 2.9853841918351987e+00 2.8491662636990096e+01 -8399 1 0.0 4.3325796340451511e+01 2.1950383496338288e+00 2.8342628471070100e+01 -5166 1 0.0 4.2776131235894013e+01 3.0824061558558871e+00 3.2049707777297442e+01 -1653 1 0.0 3.9972273897082140e+01 8.6419175373060042e-02 2.9842026635977330e+01 -8400 1 0.0 4.2904729236483881e+01 3.1111325727887307e+00 2.9432269897781914e+01 -2380 2 0.0 4.4032946306282469e+01 5.4467549384319003e-01 3.0706335252817702e+01 -3064 2 0.0 3.9877136669312058e+01 3.5769688531321520e+00 3.0475964129691487e+01 -2381 1 0.0 4.3432316672131115e+01 4.6692310597633957e-01 3.1437082263922075e+01 -330 1 0.0 4.1173592553932110e+01 2.4206353775065659e+00 2.7820617858492071e+01 -2338 2 0.0 4.2150344216678839e+01 -2.1185281597372876e-01 3.6873094508081181e+01 -8632 2 0.0 4.1021846911199070e+01 2.5146261047184351e+00 3.6770008118197978e+01 -7664 1 0.0 4.1663157059629363e+01 1.4477105090417950e+00 3.3780306135912724e+01 -7663 2 0.0 4.2231450485460790e+01 2.1930578750364127e+00 3.3800188613419039e+01 -3170 1 0.0 4.3066872627789742e+01 2.9973055838355398e+00 3.7546553093657181e+01 -8633 1 0.0 4.1336358762000437e+01 1.6307936726599452e+00 3.6601202868239056e+01 -8634 1 0.0 4.1237860975306845e+01 3.0600826182032277e+00 3.5977627329616254e+01 -1966 2 0.0 4.0042265912652539e+01 -1.9043302540194029e-01 3.4231633232110582e+01 -7665 1 0.0 4.3080018324699246e+01 1.9633060022682605e+00 3.4227292248798307e+01 -8052 1 0.0 4.4650076828164181e+01 -1.2266665876421076e-01 3.4116823603838384e+01 -2295 1 0.0 3.9978158452788549e+01 3.4722463531002505e+00 3.8142714828510975e+01 -3169 2 0.0 4.3705244565752565e+01 3.4988910343615185e+00 3.8112363525857944e+01 -2049 1 0.0 4.4743015890701088e+01 4.8231557998067531e-01 3.9698247910185401e+01 -4759 2 0.0 4.1622077420147463e+01 5.4536089273431532e-01 4.3780116105181193e+01 -6033 1 0.0 4.1475396160150467e+01 1.1714804870483608e+00 4.2132087800900038e+01 -4761 1 0.0 4.2498459893952734e+01 2.1538630111278489e-01 4.4055045595239392e+01 -7580 1 0.0 4.3881036559585823e+01 2.1291416825942595e+00 4.0895199395386527e+01 -7581 1 0.0 4.4511772299536702e+01 2.6860096003499225e+00 3.9640615002171444e+01 -7579 2 0.0 4.4730585851395794e+01 2.2145123576683572e+00 4.0493499220297053e+01 -6032 1 0.0 4.1493444949916245e+01 2.2791159671857129e+00 4.0964507994881956e+01 -6031 2 0.0 4.1618645995658945e+01 1.3331411994974931e+00 4.1173824264306617e+01 -4760 1 0.0 4.1454023233393123e+01 1.3761153369012900e+00 4.4258945562729252e+01 -3353 1 0.0 4.1800548699086136e+01 -1.3634943208903272e-01 4.0039495564227636e+01 -8391 1 0.0 4.1036561597631540e+01 4.3040985961300748e+00 7.8691304925110273e-01 -7261 2 0.0 4.3006532176201759e+01 6.9821225381816694e+00 1.6439911478325080e+00 -1303 2 0.0 4.1808236708021234e+01 4.7081709724301097e+00 4.1118224350007821e+00 -1304 1 0.0 4.1109078643260951e+01 4.3138181407417511e+00 4.6109641763556937e+00 -7263 1 0.0 4.2408860725293046e+01 7.2972699559276162e+00 2.3728907352292681e+00 -1305 1 0.0 4.1725815918001274e+01 5.6857874125817132e+00 4.1260032786258627e+00 -7148 1 0.0 4.4619274890801940e+01 6.0329896313794977e+00 2.1972062965848345e+00 -6104 1 0.0 4.4587336799467906e+01 3.9527014191425458e+00 2.1948914933139569e+00 -8390 1 0.0 4.2409013920862890e+01 3.7156724924647069e+00 1.2493980289525837e+00 -4964 1 0.0 4.3014205016408923e+01 4.7210123250763516e+00 5.7882698123871368e+00 -4965 1 0.0 4.4175545915019384e+01 4.4967454275831624e+00 6.8818576659562760e+00 -7906 2 0.0 4.0909827466187238e+01 6.5978387001219883e+00 1.0078502136679841e+01 -2551 2 0.0 4.0820457266078073e+01 7.2075171956386130e+00 6.3942618881788995e+00 -4963 2 0.0 4.3440556052727800e+01 5.0771112937251779e+00 6.6163557836426925e+00 -8348 1 0.0 4.3815118914682685e+01 7.0677256487653874e+00 6.0736244850602779e+00 -2553 1 0.0 4.0651137670785431e+01 6.3491265387483962e+00 6.7564112883551770e+00 -7908 1 0.0 4.1728059193862386e+01 6.2337194654015287e+00 1.0507889398762323e+01 -7907 1 0.0 4.0566089213963068e+01 5.8247877374354493e+00 9.5752245041665862e+00 -4824 1 0.0 4.0094124142372593e+01 7.2817606919096622e+00 1.4031188507151768e+01 -7536 1 0.0 4.3809079989776635e+01 4.1511580037574758e+00 1.4412421341583221e+01 -7534 2 0.0 4.4141244559143161e+01 3.7871631076675349e+00 1.3523860136034713e+01 -4426 2 0.0 4.3142169786426457e+01 5.5208579603009680e+00 1.5573919725835397e+01 -4427 1 0.0 4.2537405077218843e+01 6.2314894496381319e+00 1.5443058096005002e+01 -4428 1 0.0 4.2755934289531183e+01 4.8711695423097607e+00 1.6204250859996431e+01 -3056 1 0.0 4.3305154336772858e+01 4.7743557193206154e+00 1.2220021971351072e+01 -4822 2 0.0 4.0523490689220289e+01 7.0956492362377839e+00 1.4871985654322330e+01 -5982 1 0.0 3.9921561971900253e+01 5.0803494830247420e+00 1.5694922860318965e+01 -3055 2 0.0 4.3334626174733380e+01 5.1061849463494511e+00 1.1346771438818939e+01 -4811 1 0.0 4.4015593585543868e+01 6.8626572032826356e+00 1.1044040578018304e+01 -7350 1 0.0 3.9731858339363860e+01 7.1901407463033067e+00 1.1544051323589187e+01 -2283 1 0.0 4.0630302020439728e+01 3.9013320412410692e+00 1.2698478825620882e+01 -3057 1 0.0 4.3924285340544472e+01 4.5168940823664308e+00 1.0854258637881941e+01 -2928 1 0.0 4.3451625392564893e+01 7.2726125312780496e+00 1.8126296664904554e+01 -2661 1 0.0 4.3509836004681333e+01 5.3723022349200233e+00 1.8784313258631116e+01 -6444 1 0.0 4.0357882030121793e+01 3.9640579430232732e+00 1.9909564600971390e+01 -2659 2 0.0 4.2544298395629376e+01 5.6543426817693332e+00 1.9111734577919417e+01 -7435 2 0.0 4.5015987795578447e+01 5.1406750232351266e+00 1.7537674306460854e+01 -2660 1 0.0 4.2605096355307616e+01 5.2026182050673375e+00 1.9982912478851699e+01 -7437 1 0.0 4.4672758234641741e+01 5.5328821214949180e+00 1.6756755213910751e+01 -5981 1 0.0 3.9785187737562339e+01 4.0807946708161351e+00 1.6881012832730718e+01 -1781 1 0.0 4.0160555220869064e+01 7.3662299803335474e+00 1.8533413446340624e+01 -1497 1 0.0 4.1817415133731835e+01 3.6972513234782118e+00 1.7886657667781947e+01 -5814 1 0.0 4.3704105151234501e+01 5.3359762611054675e+00 2.3860910648981505e+01 -5812 2 0.0 4.2826790942933769e+01 5.5008269104707361e+00 2.4338365905875261e+01 -6362 1 0.0 4.1901717854787222e+01 6.6657358597881782e+00 2.5593962840869505e+01 -6361 2 0.0 4.1644230809111903e+01 7.0068228364060818e+00 2.6457598251172129e+01 -5813 1 0.0 4.2412128240783900e+01 4.6426825167730055e+00 2.4344267791449745e+01 -5822 1 0.0 4.4158383906347282e+01 4.8465705797529788e+00 2.7038030085020289e+01 -749 1 0.0 3.9811296712296560e+01 6.1568855386866499e+00 2.2717294387501703e+01 -2607 1 0.0 4.3473342808893335e+01 7.2221774232317930e+00 2.2594101506572223e+01 -1461 1 0.0 4.4609710354447934e+01 4.0069511708464098e+00 2.2491624445750553e+01 -5821 2 0.0 4.5055924270555039e+01 5.2233359532113282e+00 2.6874401583500774e+01 -1459 2 0.0 4.5006349738083678e+01 4.9288065769160880e+00 2.2605602817834935e+01 -748 2 0.0 4.0044501368755647e+01 7.0698549430753914e+00 2.2776320527386751e+01 -750 1 0.0 4.0909920655258439e+01 7.3065655270564527e+00 2.2442414912845472e+01 -5823 1 0.0 4.5031634789814611e+01 5.8877968822110178e+00 2.6168354282510418e+01 -8262 1 0.0 4.0093365993642067e+01 7.0617166176501511e+00 2.9047284246167031e+01 -4686 1 0.0 4.3747959441301845e+01 6.8550165272746089e+00 3.1227762091086131e+01 -5165 1 0.0 4.3224159512636859e+01 4.5639212130012385e+00 3.1484800459928785e+01 -4684 2 0.0 4.4152470545882373e+01 6.1438512345671183e+00 3.1772975666543996e+01 -8261 1 0.0 4.1033677216745318e+01 5.9965933476293944e+00 2.8186552521387984e+01 -6988 2 0.0 4.1012683358895735e+01 7.4916024208136145e+00 3.2935037954411058e+01 -3066 1 0.0 3.9810806555671562e+01 4.2290118997145951e+00 2.9767535353144368e+01 -4685 1 0.0 4.5036788464439979e+01 6.0071835896660808e+00 3.1343110439025654e+01 -8260 2 0.0 4.0503440657352805e+01 6.1624903181461397e+00 2.8973163571023470e+01 -6989 1 0.0 4.0276078318173575e+01 6.8419173158692130e+00 3.2858656450342252e+01 -5164 2 0.0 4.2585397662579091e+01 3.7306709149393731e+00 3.1359135239646001e+01 -3065 1 0.0 4.0807264087187590e+01 3.6472659020642526e+00 3.0825854010572804e+01 -2604 1 0.0 4.1450831447534469e+01 5.8257730433489927e+00 3.5329645046964174e+01 -5380 2 0.0 4.2687524970830829e+01 7.2016449171977062e+00 3.5759776359296168e+01 -6152 1 0.0 4.0793276789622276e+01 7.4536178097565857e+00 3.8317670332178807e+01 -241 2 0.0 4.4962816787848084e+01 6.6938882173646777e+00 3.4312668382169292e+01 -5382 1 0.0 4.3473430523167835e+01 6.8395830713031707e+00 3.5179556752762949e+01 -2602 2 0.0 4.0981027202540787e+01 4.9419751414160471e+00 3.5258025362065396e+01 -2603 1 0.0 4.1104685854970931e+01 4.7668721774987670e+00 3.4314235741689529e+01 -3171 1 0.0 4.4421033834192428e+01 3.8529560419264079e+00 3.7479339282980078e+01 -243 1 0.0 4.4819687438221891e+01 6.5720041156409499e+00 3.3380694516637547e+01 -8256 1 0.0 4.5188545123375540e+01 5.3409583366364872e+00 3.5779506922933152e+01 -1995 1 0.0 4.2985854958192888e+01 5.2216488001595396e+00 4.4040331363425793e+01 -2233 2 0.0 4.2643670331354066e+01 4.4581523310031770e+00 4.0809912756319449e+01 -2234 1 0.0 4.1929505686117338e+01 5.0962550560531685e+00 4.0660165354773497e+01 -2235 1 0.0 4.2939939513584072e+01 4.3270443094416091e+00 3.9840641623513861e+01 -1993 2 0.0 4.3659925303210549e+01 5.4777591491873139e+00 4.3399690098814830e+01 -7764 1 0.0 4.0060032701289281e+01 5.3597537435416944e+00 3.9631672428226878e+01 -1994 1 0.0 4.3306410319125753e+01 5.2294078255510001e+00 4.2543730960341648e+01 -7763 1 0.0 4.0176683801189057e+01 6.7744056425080919e+00 4.0496470813339698e+01 -7762 2 0.0 4.0643455198915603e+01 6.1157801838946710e+00 3.9936681068835455e+01 -5143 2 0.0 4.0136520600125067e+01 6.0845240600221855e+00 4.4027168698464976e+01 -5145 1 0.0 4.0587320902897389e+01 6.9096651804247644e+00 4.4302582415368590e+01 -636 1 0.0 4.3257506428756535e+01 1.0141233223290298e+01 1.1333634523279470e+00 -173 1 0.0 4.3225156124137307e+01 1.0763563602206963e+01 4.1555831067798064e+00 -7262 1 0.0 4.3598786741835504e+01 7.7823841003361895e+00 1.6223995398164461e+00 -4245 1 0.0 4.0933945900656816e+01 7.8823579602903937e+00 4.5024228748607475e+00 -4744 2 0.0 4.4672945580802782e+01 9.3085443002132049e+00 2.3808300827030706e+00 -634 2 0.0 4.2736378135133023e+01 1.0448115840769814e+01 3.3493421968617132e-01 -172 2 0.0 4.2882134313892195e+01 9.9995579935134771e+00 4.7147977227738442e+00 -4244 1 0.0 4.1674298288054757e+01 8.9883944959909172e+00 3.7247616274656785e+00 -8076 1 0.0 4.0944602181459985e+01 9.7739146317628638e+00 -1.7628004981152309e-01 -4243 2 0.0 4.1034208264672635e+01 8.2663518933261244e+00 3.5888245589029042e+00 -4745 1 0.0 4.4801367280435493e+01 9.6677116293187488e+00 3.2629885427140835e+00 -5118 1 0.0 4.2351603580463411e+01 8.4974291343044257e+00 9.8696370604292714e+00 -5117 1 0.0 4.1320152638000209e+01 9.3320078921649223e+00 9.1106337338195615e+00 -1838 1 0.0 4.0429874510124314e+01 1.0649606275100137e+01 7.5006334709229474e+00 -5116 2 0.0 4.2155540310841516e+01 9.3894695930421417e+00 9.6318066574859884e+00 -1837 2 0.0 3.9992521571169505e+01 9.7609841653674358e+00 7.5598210285995497e+00 -1599 1 0.0 4.4750309959963687e+01 1.0886994167383049e+01 9.3184139867342513e+00 -1598 1 0.0 4.3230998099349989e+01 1.0876864136716211e+01 9.5911421049666217e+00 -8561 1 0.0 4.5183372422992107e+01 8.1625982126594803e+00 7.7399267016246132e+00 -8349 1 0.0 4.3830990673488735e+01 8.5851297674872598e+00 5.7467960278022492e+00 -1597 2 0.0 4.4063478355712775e+01 1.1423853336202493e+01 9.7068163624875972e+00 -2552 1 0.0 4.0367465042122426e+01 7.8294150474454565e+00 7.0212661418745181e+00 -174 1 0.0 4.2587581271206382e+01 1.0463461853386564e+01 5.5248983815133990e+00 -8562 1 0.0 4.5084280182151730e+01 8.3524955042730316e+00 9.3178894327866342e+00 -8347 2 0.0 4.4389909251499667e+01 7.8358575756839706e+00 6.0401252554116818e+00 -6253 2 0.0 4.3663023306031889e+01 9.5065265995950394e+00 1.3366386592988057e+01 -126 1 0.0 4.1464260444003671e+01 9.9271801718354897e+00 1.1269893446893462e+01 -124 2 0.0 4.0975003901345467e+01 1.0195056303168659e+01 1.2130840969899834e+01 -4812 1 0.0 4.3960340495617750e+01 8.1603131646865865e+00 1.1943971502729092e+01 -125 1 0.0 4.1729606137784344e+01 1.0084044976533733e+01 1.2779691307171866e+01 -6254 1 0.0 4.4146982972823956e+01 9.1097069328934452e+00 1.4144801649078765e+01 -4823 1 0.0 4.0593533673308080e+01 7.9211704822511297e+00 1.5341245894673129e+01 -6255 1 0.0 4.4240793478422127e+01 1.0258534707924973e+01 1.3149190663150216e+01 -4810 2 0.0 4.4372707421730397e+01 7.7637081693077370e+00 1.1131990548672235e+01 -1680 1 0.0 4.0947493290735537e+01 1.0332506256128934e+01 1.6215352840380874e+01 -7349 1 0.0 3.9878256404881952e+01 8.6526739341703518e+00 1.2169673632403770e+01 -7993 2 0.0 4.4392283676025350e+01 9.4595490487454050e+00 2.0060666351340064e+01 -1782 1 0.0 3.9679941211532537e+01 8.6702284915129564e+00 1.7844428808015167e+01 -7994 1 0.0 4.3801192130943406e+01 9.0899745912183612e+00 1.9295086340966719e+01 -2927 1 0.0 4.4104778650028997e+01 8.2736111347906682e+00 1.7292053339015105e+01 -2926 2 0.0 4.3347718918863592e+01 8.2363352798821712e+00 1.7897520453468992e+01 -2606 1 0.0 4.3305018520774773e+01 8.3177175746616125e+00 2.1459156078856516e+01 -1678 2 0.0 4.0866787461223517e+01 9.4110443444168741e+00 1.6671161116352387e+01 -4559 1 0.0 4.4300826367837438e+01 1.1070846564847953e+01 2.0041072012403767e+01 -1679 1 0.0 4.1795104701359698e+01 9.1196394780698284e+00 1.6965312931496932e+01 -186 1 0.0 4.2938538503992781e+01 9.5907905288758819e+00 2.3656595529196647e+01 -7829 1 0.0 4.2968032076395140e+01 9.9712253033046849e+00 2.6037452755826301e+01 -185 1 0.0 4.2799664851576736e+01 1.1043424018530022e+01 2.4211333336272101e+01 -184 2 0.0 4.2438709084915452e+01 1.0105117760714672e+01 2.4294988401020539e+01 -7828 2 0.0 4.3095852473477464e+01 9.7252530816512124e+00 2.7005681525247375e+01 -375 1 0.0 4.0976003881483990e+01 1.1293340520665527e+01 2.3074942990094552e+01 -7830 1 0.0 4.3925437218381170e+01 9.2528943509761810e+00 2.7122660572305101e+01 -6363 1 0.0 4.1628513098706662e+01 7.9873140134354621e+00 2.6516886981977844e+01 -2605 2 0.0 4.2843812831975882e+01 7.6645590071467353e+00 2.2028429077283370e+01 -1007 1 0.0 4.3369852487045343e+01 8.7491274355109692e+00 3.0710380598854510e+01 -1248 1 0.0 3.9605318495806600e+01 8.6148356982074983e+00 3.2724621595482063e+01 -6027 1 0.0 3.9679092438145467e+01 9.4023468538216477e+00 3.0544314181752753e+01 -7127 1 0.0 4.5161138578842767e+01 1.0717965959957878e+01 3.0903356391735951e+01 -1466 1 0.0 4.2693679272661214e+01 1.1214801937231698e+01 2.7712583581469783e+01 -6026 1 0.0 4.0232918723379917e+01 9.8141565347891646e+00 2.9163633840318937e+01 -1008 1 0.0 4.1907569985565523e+01 8.2293619048152546e+00 3.0227626640283773e+01 -1006 2 0.0 4.2727297380122792e+01 8.0348548840347629e+00 3.0768909414924948e+01 -6025 2 0.0 4.0019249950591067e+01 9.0251772624488176e+00 2.9689471737796712e+01 -6990 1 0.0 4.1362903172797623e+01 7.6431316962970888e+00 3.2027003947412354e+01 -7553 1 0.0 4.1874376232307668e+01 1.0199454562736983e+01 3.5338995719766700e+01 -6151 2 0.0 4.1102725045187341e+01 8.0976792811845968e+00 3.7668276458110086e+01 -7552 2 0.0 4.1886340379086533e+01 9.6622373910702635e+00 3.4510577394395966e+01 -7612 2 0.0 4.4359152777225894e+01 9.7042042267620587e+00 3.7126673715373045e+01 -7614 1 0.0 4.4302742454915339e+01 9.4848018328165775e+00 3.6143102608348173e+01 -3279 1 0.0 4.4907580901085616e+01 7.9036360640486034e+00 3.7991074801865551e+01 -7554 1 0.0 4.2169769711965280e+01 1.0272694213547574e+01 3.3784307486567087e+01 -5381 1 0.0 4.2318037271650105e+01 7.8944956443659322e+00 3.5107498725484987e+01 -1644 1 0.0 4.0027445032189398e+01 1.1024556338350445e+01 3.7449517926364564e+01 -7613 1 0.0 4.5228583725503761e+01 1.0217965606740302e+01 3.7240907691954902e+01 -3452 1 0.0 3.9571721835786541e+01 8.7249782844329911e+00 3.6818768349571272e+01 -6153 1 0.0 4.1807322584848173e+01 7.6755182151345434e+00 3.7096377235636893e+01 -3415 2 0.0 4.2143713708930548e+01 9.9327088202101432e+00 3.9854014411544711e+01 -1254 1 0.0 4.0308969069972086e+01 1.0920144845615441e+01 4.2547396877581050e+01 -1252 2 0.0 3.9833910414776518e+01 1.1449743188629308e+01 4.1834801923895625e+01 -3417 1 0.0 4.1284403507356522e+01 1.0285755879060806e+01 4.0144190901517447e+01 -7178 1 0.0 4.4860176454999824e+01 1.1371511869974301e+01 4.1600540992941063e+01 -1351 2 0.0 4.4184149272035036e+01 8.5114945270471551e+00 4.3550870854010370e+01 -1352 1 0.0 4.5115989646563101e+01 8.5505553065639432e+00 4.3385367939745052e+01 -7179 1 0.0 4.3764461599853973e+01 1.0773758631387349e+01 4.0699559274218501e+01 -3416 1 0.0 4.2009241864454900e+01 9.6513662974424559e+00 3.8902068654251693e+01 -7177 2 0.0 4.4619747887793068e+01 1.1248121952745198e+01 4.0652734214179461e+01 -8074 2 0.0 4.0266605168499467e+01 9.2242026400928570e+00 4.4062871227152570e+01 -1353 1 0.0 4.3899794544823223e+01 7.6087004148241659e+00 4.3544718103340657e+01 -635 1 0.0 4.3228731332043246e+01 9.9934643926540581e+00 4.4254664972444090e+01 -5767 2 0.0 4.3307524433098649e+01 1.2254562799710758e+01 3.1775590165326331e+00 -1074 1 0.0 4.4796436923450543e+01 1.4583854585659383e+01 1.6278413271233849e-01 -6722 1 0.0 4.0171776831619809e+01 1.3750221091901048e+01 3.5237647305753317e+00 -6721 2 0.0 3.9984067752852894e+01 1.3928027494793941e+01 4.4842790053257149e+00 -8479 2 0.0 4.4434311293675115e+01 1.4504091541305536e+01 4.3472759207984852e+00 -5769 1 0.0 4.3710116947455731e+01 1.2149969373785700e+01 2.3094374550524304e+00 -6723 1 0.0 4.0583082029536349e+01 1.4594062045235981e+01 4.8211749142680000e+00 -3878 1 0.0 4.0811073995075276e+01 1.3574138563455007e+01 1.0171710073921838e+00 -8481 1 0.0 4.3788458697565289e+01 1.4707229834324957e+01 5.0770255916145057e+00 -4360 2 0.0 4.2497223133428527e+01 1.3454940064478929e+01 -1.5077900428818347e-02 -5768 1 0.0 4.3682778946888604e+01 1.3091761541916767e+01 3.5705386017820198e+00 -3877 2 0.0 3.9910584970785855e+01 1.3694739014860758e+01 1.4212436548322278e+00 -3879 1 0.0 3.9569522891377026e+01 1.2813344425565418e+01 1.5430782264308944e+00 -4362 1 0.0 4.2511827693357681e+01 1.2534443213482698e+01 -3.1301012485032742e-01 -7319 1 0.0 4.3073800205186338e+01 1.5439381005870183e+01 1.6417240561296269e+00 -6859 2 0.0 4.3546633136215036e+01 1.4065917860447465e+01 8.3000773595723540e+00 -7891 2 0.0 4.2212944399953450e+01 1.5108479530350577e+01 5.9675144858634850e+00 -845 1 0.0 4.0569062443506091e+01 1.2822566971915235e+01 5.9226479158816403e+00 -6861 1 0.0 4.3789394442132867e+01 1.3206404273997290e+01 8.7421529796123068e+00 -844 2 0.0 4.0896166176299189e+01 1.2350420382171460e+01 6.6804732904366890e+00 -7892 1 0.0 4.2557183941993117e+01 1.4782285357884424e+01 6.8050030882236943e+00 -5294 1 0.0 4.0617633487492270e+01 1.4101389502171040e+01 9.3026859971766331e+00 -5293 2 0.0 4.1278780831947543e+01 1.4454169444058561e+01 9.9057751820071367e+00 -846 1 0.0 4.1773708502016213e+01 1.2619482258102774e+01 6.9898694045044385e+00 -6860 1 0.0 4.3080752437828622e+01 1.4524999655298565e+01 9.0106543300025645e+00 -5295 1 0.0 4.1579941745106566e+01 1.3878049661201333e+01 1.0679810107551953e+01 -6611 1 0.0 4.1512777828534446e+01 1.2103478001747980e+01 1.1615112807805421e+01 -5466 1 0.0 4.4542722018838674e+01 1.2093016888607471e+01 1.1727098396268032e+01 -6612 1 0.0 4.1585427642042511e+01 1.3318883216911486e+01 1.2531755462019520e+01 -6610 2 0.0 4.2110128146705406e+01 1.2854227620360458e+01 1.1838190958424901e+01 -1131 1 0.0 4.4391432889359216e+01 1.2458176134635796e+01 1.4004023148659069e+01 -5464 2 0.0 4.5073673366922790e+01 1.1710230553799731e+01 1.2430224139231676e+01 -1129 2 0.0 4.4340570676026580e+01 1.2553933846978243e+01 1.4966861955640445e+01 -1130 1 0.0 4.3717343689858083e+01 1.1858574975199598e+01 1.5288559811036306e+01 -7020 1 0.0 3.9698265387314585e+01 1.1927956169027643e+01 1.5582242690366138e+01 -7734 1 0.0 4.1328443435792956e+01 1.4683938617145936e+01 1.4525231144998754e+01 -7018 2 0.0 4.0601719642107071e+01 1.2003441779490016e+01 1.5931567794746279e+01 -7733 1 0.0 4.0752825981576429e+01 1.3360767614117311e+01 1.4753299649596089e+01 -7732 2 0.0 4.0766840964780648e+01 1.4006930824030754e+01 1.4075225614059590e+01 -2590 2 0.0 4.0235191793561640e+01 1.5153546843672940e+01 1.8173608125510167e+01 -4509 1 0.0 4.3752722154323770e+01 1.3114827551002932e+01 2.1042992506718470e+01 -2592 1 0.0 3.9995153056121360e+01 1.4274948948020574e+01 1.8485931955997739e+01 -4507 2 0.0 4.3021639859883159e+01 1.3380540130043483e+01 2.1692912789529395e+01 -1805 1 0.0 4.0113534762185083e+01 1.2108066776818562e+01 2.0328375347677870e+01 -1804 2 0.0 3.9979210015223991e+01 1.2313818767425898e+01 1.9370196019663581e+01 -4508 1 0.0 4.2560668552394418e+01 1.4151829869659817e+01 2.1239254607325783e+01 -7509 1 0.0 4.4815593718881182e+01 1.4705603352870197e+01 1.7847774775194065e+01 -4644 1 0.0 4.2136385259253110e+01 1.2582157904422751e+01 1.8344966310763372e+01 -4643 1 0.0 4.3631905760660814e+01 1.2733017595323506e+01 1.8423644528622599e+01 -4642 2 0.0 4.2890335001147207e+01 1.2797857537250525e+01 1.7779355578037613e+01 -4558 2 0.0 4.4620902301336734e+01 1.2042756442677099e+01 1.9981269080039898e+01 -1271 1 0.0 4.1088211979610833e+01 1.5231131086964190e+01 1.9658035458696407e+01 -1270 2 0.0 4.1795261376295620e+01 1.5380011789182621e+01 2.0294290282216075e+01 -7507 2 0.0 4.5016844294646475e+01 1.4696092185699907e+01 1.6914991708441455e+01 -2525 1 0.0 4.1463050707857526e+01 1.5355728883399257e+01 1.6723955658627116e+01 -7019 1 0.0 4.0637793181340790e+01 1.2325204011014176e+01 1.6830432106445198e+01 -7508 1 0.0 4.4651977346718404e+01 1.3854866327120757e+01 1.6612464771293350e+01 -534 1 0.0 4.2023685322388872e+01 1.3214455845916200e+01 2.5227118383224845e+01 -373 2 0.0 4.0505421028684609e+01 1.2033496769796709e+01 2.2678854980008747e+01 -532 2 0.0 4.1786649273219119e+01 1.3662529450293286e+01 2.6048523351647702e+01 -5330 1 0.0 4.3336737365352036e+01 1.3083972198598891e+01 2.3283259401386616e+01 -533 1 0.0 4.0783601061522994e+01 1.3748921983467939e+01 2.6075196995244923e+01 -6119 1 0.0 4.2800917576619391e+01 1.5257488935139113e+01 2.5856839895321890e+01 -5331 1 0.0 4.4473891187499930e+01 1.2616325648464601e+01 2.4230036428221918e+01 -5329 2 0.0 4.3539438099240506e+01 1.2457442709284246e+01 2.4074474450557620e+01 -123 1 0.0 3.9961457969374990e+01 1.5257425473690141e+01 2.7320922636357825e+01 -374 1 0.0 4.1230839612490115e+01 1.2430431228905093e+01 2.2224829911689866e+01 -1357 2 0.0 4.0346296221842820e+01 1.1806115158699152e+01 3.0456838893577327e+01 -6920 1 0.0 4.5005379678739047e+01 1.3258842229975532e+01 3.0477698743896617e+01 -1467 1 0.0 4.2233095782482479e+01 1.2645834843160316e+01 2.7792356715404072e+01 -6921 1 0.0 4.4219884704825660e+01 1.2223475878336959e+01 2.9540253569320353e+01 -1934 1 0.0 4.0867893754159084e+01 1.3265214665403022e+01 3.2930635559175585e+01 -6919 2 0.0 4.4972004997354375e+01 1.2342583372910738e+01 3.0133237921709757e+01 -3340 2 0.0 4.5176089634528573e+01 1.4972209648465968e+01 3.1271841348497468e+01 -1465 2 0.0 4.2501887098452308e+01 1.1948015174852154e+01 2.8386219352674441e+01 -1359 1 0.0 4.0649783093256460e+01 1.1797275524373566e+01 3.1396248845230684e+01 -1358 1 0.0 4.1080339871671619e+01 1.2231437903857023e+01 2.9965285041270942e+01 -3832 2 0.0 4.0220486359874450e+01 1.4776973230719408e+01 3.2966478116075052e+01 -1061 1 0.0 4.2545062538846153e+01 1.3856887657176543e+01 3.4470032004195716e+01 -4131 1 0.0 4.2115625357569193e+01 1.2597297141011779e+01 3.7529168661861647e+01 -4129 2 0.0 4.2453302015976007e+01 1.2113907433427430e+01 3.6755774934873671e+01 -1060 2 0.0 4.2937832645917609e+01 1.4767437201228667e+01 3.4587492397434943e+01 -1062 1 0.0 4.2317419295444616e+01 1.5171459215148303e+01 3.5160574434996875e+01 -3834 1 0.0 4.0135267473179006e+01 1.5253262669034013e+01 3.3777929759798511e+01 -189 1 0.0 4.4897543285193166e+01 1.3851023248075645e+01 3.3614611406760204e+01 -1642 2 0.0 3.9789467088656693e+01 1.1591793019646930e+01 3.8200035259097305e+01 -3271 2 0.0 3.9688645842226563e+01 1.4487571845023464e+01 3.8192943555443222e+01 -8615 1 0.0 4.5058060874097492e+01 1.4484652589117248e+01 3.7223985090927030e+01 -3272 1 0.0 3.9745383412824587e+01 1.3638084172852777e+01 3.7736948136543305e+01 -4130 1 0.0 4.3121938563202789e+01 1.1506812205732304e+01 3.7116891622337178e+01 -1935 1 0.0 4.0601739927699157e+01 1.2020218876369633e+01 3.3853259875772196e+01 -1933 2 0.0 4.1209511307877747e+01 1.2366347144095135e+01 3.3231436314547381e+01 -899 1 0.0 4.2742270883656602e+01 1.5086339440323485e+01 3.9342920885667922e+01 -443 1 0.0 4.3794194470892478e+01 1.3139898883282484e+01 4.0594846427854947e+01 -616 2 0.0 4.0191889398726296e+01 1.4590137758733002e+01 4.0898550877472033e+01 -442 2 0.0 4.3727575696806518e+01 1.4107217405924036e+01 4.0593652409654766e+01 -4161 1 0.0 4.1455969135652083e+01 1.5173361663906466e+01 4.2210550294597638e+01 -618 1 0.0 3.9783035641045629e+01 1.4616753740786022e+01 4.0021001860271838e+01 -4361 1 0.0 4.2313055423549528e+01 1.3932551859756899e+01 4.3816947319160519e+01 -444 1 0.0 4.4717611750178470e+01 1.4352381058713840e+01 4.0583192903544528e+01 -1253 1 0.0 4.0451166161388130e+01 1.1940414606309108e+01 4.1285941482714861e+01 -4160 1 0.0 4.2856450497155599e+01 1.4895882002395279e+01 4.1889514069438135e+01 -4159 2 0.0 4.2316615826053827e+01 1.5263760743356880e+01 4.2621186698528660e+01 -2468 1 0.0 4.5124810977224222e+01 1.2274510662938441e+01 4.3814065017117755e+01 -1750 2 0.0 4.3816414957918482e+01 1.8954872033540852e+01 1.2996624558801915e+00 -1751 1 0.0 4.3509816409232663e+01 1.8106405813610266e+01 1.6723442842352332e+00 -1752 1 0.0 4.4001006553876287e+01 1.8659083441719073e+01 3.8154413100202622e-01 -5127 1 0.0 4.0684393509746791e+01 1.7953327468239209e+01 2.8470899206330373e+00 -5125 2 0.0 4.1572257766121055e+01 1.8376551604589409e+01 2.9883273724740365e+00 -6368 1 0.0 4.0858804693337376e+01 1.9297778955423869e+01 9.6653368760327507e-01 -6594 1 0.0 3.9829552696832458e+01 1.6703931497785263e+01 9.2732202201701730e-01 -5126 1 0.0 4.2050508715758973e+01 1.7744373239766166e+01 3.5446169939771499e+00 -7318 2 0.0 4.3797499820709497e+01 1.6062820676142962e+01 1.6488163933985629e+00 -7320 1 0.0 4.4410577360838005e+01 1.5560842079602224e+01 2.2197337287350183e+00 -7718 1 0.0 4.3703451853022230e+01 1.9169154804024714e+01 5.1135747011738886e+00 -6592 2 0.0 3.9570224173384830e+01 1.6701326421350227e+01 1.8654030672166733e+00 -264 1 0.0 4.3982654955752899e+01 1.7915799401412919e+01 8.9597489080692494e+00 -1476 1 0.0 4.2023275872174828e+01 1.8031715064344915e+01 7.3983800916745217e+00 -7717 2 0.0 4.4283904230479479e+01 1.8460260155109868e+01 5.4706927784371127e+00 -7893 1 0.0 4.2017562657093727e+01 1.6038986703405079e+01 6.2225826880108572e+00 -262 2 0.0 4.3632456919600664e+01 1.7400614323056470e+01 8.2251105699715801e+00 -4706 1 0.0 4.1931553987906973e+01 1.9269845693732684e+01 1.0142532744369927e+01 -7719 1 0.0 4.3864685276128689e+01 1.8051846043436171e+01 6.2521352578698330e+00 -1474 2 0.0 4.1390821542320275e+01 1.7705216675205111e+01 6.7221999883626973e+00 -263 1 0.0 4.3764302609260454e+01 1.6452674443032645e+01 8.4303448166455173e+00 -5188 2 0.0 3.9620830705461508e+01 1.6745491508966630e+01 1.0236049794065451e+01 -5190 1 0.0 3.9969370013046735e+01 1.7470839652691566e+01 9.6830487810318555e+00 -1475 1 0.0 4.0509977542629272e+01 1.7754869832741843e+01 7.1654707497716599e+00 -5189 1 0.0 4.0461165493640351e+01 1.6187055373213724e+01 1.0316014137924331e+01 -4705 2 0.0 4.1255245648827540e+01 1.9311582025112198e+01 9.4337242646778545e+00 -6169 2 0.0 4.3807003486682120e+01 1.9066589369254721e+01 1.3909390108611060e+01 -2526 1 0.0 4.2884531671717845e+01 1.5519368646333616e+01 1.6065095273529959e+01 -6170 1 0.0 4.4232579479073806e+01 1.8279781618034082e+01 1.4321587676600918e+01 -2524 2 0.0 4.1952374994071974e+01 1.5699056885446037e+01 1.5931448562137440e+01 -1578 1 0.0 4.3851567781003460e+01 1.9285461884099039e+01 1.1829347755498588e+01 -138 1 0.0 4.0673067830607430e+01 1.7324787628936765e+01 1.6411788307893854e+01 -137 1 0.0 4.0248027866475390e+01 1.8913684725001968e+01 1.6158056344905788e+01 -1224 1 0.0 4.5099547697809747e+01 1.6436734665325432e+01 1.6313233864510650e+01 -7339 2 0.0 3.9613298931661433e+01 1.8214160213760120e+01 1.3169574203420968e+01 -1576 2 0.0 4.3695522229222433e+01 1.9296158688051619e+01 1.0866111710529369e+01 -828 1 0.0 4.1547716326684416e+01 1.8821859714119164e+01 1.8973374303574950e+01 -1487 1 0.0 4.4938519983148552e+01 1.6428971195271266e+01 2.0972214468899747e+01 -826 2 0.0 4.1181637063086292e+01 1.8679744497997103e+01 1.9845030234709281e+01 -1272 1 0.0 4.1248895297586927e+01 1.5661202074495172e+01 2.1078357064677615e+01 -136 2 0.0 4.0102908472623412e+01 1.8104285668064051e+01 1.6665179090055567e+01 -827 1 0.0 4.0344306147932230e+01 1.8159574449035169e+01 1.9669740595076306e+01 -377 1 0.0 4.3241299731295086e+01 1.6154640267118740e+01 1.9577109096492432e+01 -378 1 0.0 4.4290138167543994e+01 1.6985855736638449e+01 1.8951158583262842e+01 -376 2 0.0 4.4162233318389170e+01 1.6105538800890599e+01 1.9304419978960535e+01 -6120 1 0.0 4.3269522221927552e+01 1.6463241735208012e+01 2.4975588212594147e+01 -6750 1 0.0 4.3625381749365872e+01 1.6634514179449397e+01 2.2940463966933116e+01 -6118 2 0.0 4.3392468619005321e+01 1.6076815366919003e+01 2.5905814778534666e+01 -6749 1 0.0 4.2986218646836434e+01 1.7926403844274560e+01 2.3504993787169528e+01 -6748 2 0.0 4.2764579112895497e+01 1.7009305411050363e+01 2.3236232138606475e+01 -4279 2 0.0 4.0033466269673426e+01 1.6208573473161778e+01 2.2314253328913715e+01 -4280 1 0.0 4.0589136302954678e+01 1.6925570935940829e+01 2.2674134286863573e+01 -4534 2 0.0 4.0660362988683495e+01 1.8907197413702292e+01 2.4770742071319230e+01 -4140 1 0.0 4.3199507792113145e+01 1.9147928416563712e+01 2.7134396618675467e+01 -4481 1 0.0 4.4036879236002797e+01 1.7241173464340456e+01 2.7257638265531604e+01 -4535 1 0.0 4.1475266027726001e+01 1.9151472987485359e+01 2.5242518818623701e+01 -1609 2 0.0 4.3406010344828658e+01 1.6947940176042700e+01 3.0268708359153347e+01 -1550 1 0.0 4.0239384390865560e+01 1.8171904890613646e+01 3.2744889543195683e+01 -4482 1 0.0 4.4078802737715272e+01 1.7369395413514987e+01 2.8804018304775784e+01 -1611 1 0.0 4.3128302068166583e+01 1.7696824329993646e+01 3.0781665335793019e+01 -4409 1 0.0 4.2629586347076412e+01 1.9256930196074730e+01 3.2388956564303697e+01 -5322 1 0.0 4.1986907679701972e+01 1.6451098023690758e+01 2.8768823111173681e+01 -5321 1 0.0 4.0634151226457952e+01 1.7188075629943299e+01 2.8703111728834592e+01 -4480 2 0.0 4.4273299514408386e+01 1.7884297209290033e+01 2.7998574387001202e+01 -5320 2 0.0 4.1098966146737659e+01 1.6422937153476195e+01 2.8348019984839489e+01 -1610 1 0.0 4.3972042923988923e+01 1.6496561631745802e+01 3.0803255160171414e+01 -1551 1 0.0 4.0777890464712783e+01 1.6988383348517026e+01 3.1921660583958268e+01 -1549 2 0.0 4.0783142168735175e+01 1.7971149092880552e+01 3.1978093185047523e+01 -5197 2 0.0 4.1735183249017787e+01 1.8758417979410090e+01 3.6554794529674425e+01 -4573 2 0.0 4.4427817113993555e+01 1.6980360931298534e+01 3.4069218198580288e+01 -2704 2 0.0 4.0621888205047775e+01 1.6200307540002552e+01 3.5854576466073794e+01 -5199 1 0.0 4.2667689286445636e+01 1.8996045448483393e+01 3.6269357316457885e+01 -2706 1 0.0 3.9859569614249935e+01 1.6756931636962019e+01 3.5590336638592873e+01 -4574 1 0.0 4.3931755101072881e+01 1.6147558156904612e+01 3.3944319136415970e+01 -5198 1 0.0 4.1434237127171158e+01 1.8029399723695278e+01 3.6010013416954138e+01 -898 2 0.0 4.2403691359289319e+01 1.5697086030832622e+01 3.8716521448790829e+01 -4575 1 0.0 4.4342463631751954e+01 1.7053302926428046e+01 3.5042198050141621e+01 -2705 1 0.0 4.0462267627816011e+01 1.5780422968877740e+01 3.6737747381264512e+01 -4751 1 0.0 3.9754384938734738e+01 1.9356347174164735e+01 3.7311319030251909e+01 -3242 1 0.0 4.3387729527937253e+01 1.7485024489087682e+01 3.8536028320517261e+01 -3243 1 0.0 4.4010831613679827e+01 1.8881193576754399e+01 3.8925461777861997e+01 -5917 2 0.0 4.1063627612090180e+01 1.7435747932964922e+01 4.4089826664077023e+01 -3241 2 0.0 4.3835483911669769e+01 1.7998731674696437e+01 3.9282124450527306e+01 -6345 1 0.0 4.5024381310155512e+01 1.9183256050093345e+01 4.2183257923368174e+01 -4467 1 0.0 4.0572625284585136e+01 1.8223783021942868e+01 4.1270866206567177e+01 -5918 1 0.0 4.1737187009688540e+01 1.6890982519474672e+01 4.3599327032524172e+01 -5919 1 0.0 4.0408711647941175e+01 1.7862334249343419e+01 4.3424342760141201e+01 -4376 1 0.0 4.2789619495976211e+01 1.9035272253891314e+01 4.0515711796119092e+01 -4465 2 0.0 3.9736693397403620e+01 1.8111619316886614e+01 4.1726455730810358e+01 -900 1 0.0 4.1601791126704420e+01 1.6034051954094128e+01 3.9091327868955247e+01 -4249 2 0.0 4.2198235516979096e+01 2.2186957417747099e+01 1.5400432812166314e+00 -4251 1 0.0 4.3164960221995720e+01 2.1938399035959879e+01 1.6133615242893466e+00 -4250 1 0.0 4.1591757297150913e+01 2.1391724655815800e+01 1.4050724064461957e+00 -6367 2 0.0 4.0361985292625327e+01 2.0080435617863056e+01 1.1752233313149538e+00 -364 2 0.0 4.2754588319819298e+01 2.0668543988094999e+01 4.6074166410284523e+00 -7396 2 0.0 4.5114828009990923e+01 2.2372345176087826e+01 1.6389503085623940e+00 -366 1 0.0 4.2162811296927430e+01 2.0237975663455320e+01 3.9800603861370405e+00 -6369 1 0.0 3.9651921663436930e+01 2.0413346145842858e+01 5.2240709832073096e-01 -1577 1 0.0 4.4180257664980509e+01 2.0020486302032456e+01 1.0379434675767760e+01 -4097 1 0.0 4.5166063891077748e+01 2.1406205255798284e+01 5.8635318717840947e+00 -4381 2 0.0 4.0964484213938690e+01 2.1344341214449432e+01 7.0388608354342477e+00 -4096 2 0.0 4.4538337764713695e+01 2.2067459246182281e+01 6.1638948487394352e+00 -4383 1 0.0 4.0325199176345762e+01 2.1245585151393765e+01 6.2902867721929434e+00 -7609 2 0.0 4.4952070435364305e+01 2.1327440399170268e+01 9.0999059667672864e+00 -365 1 0.0 4.2214026957522435e+01 2.0721921717872327e+01 5.4595090869340446e+00 -4098 1 0.0 4.3767163442412333e+01 2.1876572663723660e+01 5.6397893510120038e+00 -4707 1 0.0 4.0557575125062890e+01 1.9802432818119293e+01 9.8949535312373644e+00 -4382 1 0.0 4.0819818409540638e+01 2.0518239666620079e+01 7.6118351675298346e+00 -7610 1 0.0 4.4452034713088601e+01 2.1156208730494750e+01 8.2409009965818285e+00 -7113 1 0.0 4.3795171269962175e+01 2.2905114077717258e+01 9.8452581086987632e+00 -4872 1 0.0 3.9636630033429640e+01 2.2766928287604244e+01 7.7386551244977611e+00 -4213 2 0.0 4.0093179105892148e+01 2.1168311386739386e+01 1.6017749329890975e+01 -4214 1 0.0 4.1074480716294119e+01 2.1088767716115857e+01 1.6138222592686219e+01 -4860 1 0.0 4.3111906497953683e+01 2.2139027601440649e+01 1.4909184118978555e+01 -6171 1 0.0 4.4567068657963674e+01 1.9700132463844479e+01 1.3891061900553758e+01 -4859 1 0.0 4.3082536000599909e+01 2.0571379126918021e+01 1.4922784509203554e+01 -7969 2 0.0 3.9689482600218795e+01 2.3020302809300986e+01 1.3770341001698597e+01 -4858 2 0.0 4.2853198762309631e+01 2.1375054445686441e+01 1.5508394582013246e+01 -7970 1 0.0 3.9922090271499314e+01 2.2634527956856786e+01 1.2911516880390614e+01 -4215 1 0.0 3.9971975965511220e+01 2.1556657814434217e+01 1.5141651849717427e+01 -7357 2 0.0 3.9635841517705387e+01 2.1318981126417704e+01 1.1137947085640565e+01 -7112 1 0.0 4.3455600995493555e+01 2.3232541333757592e+01 1.1374169888471947e+01 -7359 1 0.0 3.9839310218802119e+01 2.2274325575736061e+01 1.0910413598969802e+01 -2865 1 0.0 4.4644697063494320e+01 1.9410038916572034e+01 1.8471294465209468e+01 -1440 1 0.0 4.1495261767160819e+01 2.0863216477012397e+01 2.0459340064700346e+01 -4957 2 0.0 4.3523577810392844e+01 2.1087841828765086e+01 1.8254920230074266e+01 -4958 1 0.0 4.3342875870583732e+01 2.1092458503020747e+01 1.7304737984568188e+01 -1439 1 0.0 4.2004645520634149e+01 2.1938003395430385e+01 1.9413763866614403e+01 -4959 1 0.0 4.4298830034431091e+01 2.1631947137229254e+01 1.8346292694643306e+01 -63 1 0.0 4.0686139189866424e+01 2.2820359443113219e+01 2.1313744535205394e+01 -1438 2 0.0 4.1661720325578372e+01 2.1803070689380288e+01 2.0353968074226785e+01 -3036 1 0.0 4.3556248021022149e+01 2.1261101886878983e+01 2.0926292729569997e+01 -6954 1 0.0 4.1352985228665219e+01 2.2844046700050047e+01 1.6998175603090630e+01 -3034 2 0.0 4.4349696895171903e+01 2.0988524763104081e+01 2.1496558477902237e+01 -3035 1 0.0 4.4669381046469688e+01 2.1781403917377499e+01 2.1949779619976926e+01 -6043 2 0.0 4.5043588496493953e+01 2.3072089606672122e+01 2.3407757086154650e+01 -8157 1 0.0 3.9784755032122838e+01 2.1793352942010383e+01 2.3306918971138735e+01 -7058 1 0.0 4.5053926918073294e+01 2.2360992198821151e+01 2.7094629697975609e+01 -394 2 0.0 4.1787095987019136e+01 2.2021889293787819e+01 2.4946499229677354e+01 -7637 1 0.0 4.4254426348682159e+01 2.0144457851567591e+01 2.2899336977920068e+01 -395 1 0.0 4.1919676929254237e+01 2.2812034845411652e+01 2.4444563341160716e+01 -4138 2 0.0 4.3042375346150330e+01 1.9974272426737247e+01 2.6631861972018744e+01 -1106 1 0.0 4.0100764373013362e+01 2.1354315056266152e+01 2.7292485732121900e+01 -4139 1 0.0 4.2273492301560232e+01 2.0329556908078615e+01 2.7166264273657500e+01 -6045 1 0.0 4.4905190114926782e+01 2.2977762482459379e+01 2.4349988652521066e+01 -7636 2 0.0 4.4254416564530878e+01 1.9549888304078564e+01 2.3763148349825439e+01 -396 1 0.0 4.2625134213532462e+01 2.1908217627333290e+01 2.5401772047097207e+01 -4536 1 0.0 4.0516093318000181e+01 1.9749500799625356e+01 2.4273455595090745e+01 -7638 1 0.0 4.3696114924514447e+01 2.0026678965281661e+01 2.4365079514227407e+01 -7057 2 0.0 4.4562438451204521e+01 2.2821986011347153e+01 2.6365361914875866e+01 -6213 1 0.0 4.4536280898794033e+01 2.2946476464398216e+01 2.9136367725219060e+01 -1107 1 0.0 4.0022644864546010e+01 2.0053522833466708e+01 2.8165282128251349e+01 -6755 1 0.0 4.2933236708032858e+01 2.2675571097068797e+01 3.0631836746502305e+01 -6754 2 0.0 4.2529841684633375e+01 2.2414908251399947e+01 3.1472790684895706e+01 -4410 1 0.0 4.3419167673806179e+01 2.0560828309328055e+01 3.2054959175541342e+01 -6756 1 0.0 4.1551970762342606e+01 2.2293564224401404e+01 3.1274959189217252e+01 -1105 2 0.0 4.0561148029564073e+01 2.0886334473706647e+01 2.8022440725038209e+01 -4691 1 0.0 3.9958022104104622e+01 2.2019793356280548e+01 2.9673463508127444e+01 -4690 2 0.0 3.9827263835319656e+01 2.2379268017216319e+01 3.0524994361220791e+01 -7022 1 0.0 4.5224585878621220e+01 2.2777135114996245e+01 3.2268006888063709e+01 -4408 2 0.0 4.3546017439818009e+01 1.9585597226613270e+01 3.2158714917855491e+01 -5885 1 0.0 4.1217021895500977e+01 2.2716751648985912e+01 2.8256487183929863e+01 -5334 1 0.0 4.5120345156139166e+01 1.9636538310100896e+01 3.0682128460218969e+01 -1712 1 0.0 4.5056946147724929e+01 1.9548401402208796e+01 3.4871456565603324e+01 -8563 2 0.0 4.3425864625841101e+01 2.2461809182895724e+01 3.5607009685164030e+01 -8004 1 0.0 4.1519178682081403e+01 2.2207002435472994e+01 3.4729754850133659e+01 -6270 1 0.0 4.3811814563706911e+01 2.3322469375468717e+01 3.4248856066850337e+01 -8564 1 0.0 4.3831420292546923e+01 2.1598545536879538e+01 3.5758439947519420e+01 -1004 1 0.0 4.1460033011962643e+01 2.0723000355927137e+01 3.7965478952084169e+01 -8002 2 0.0 4.0575516683074845e+01 2.2422659929556474e+01 3.4710590639262549e+01 -1711 2 0.0 4.4592708380665876e+01 1.9699615745834191e+01 3.5733114590967361e+01 -8003 1 0.0 4.0588062873531769e+01 2.2938670193877538e+01 3.5563245672490822e+01 -8565 1 0.0 4.3877948227138468e+01 2.2940029751374748e+01 3.6375187345320484e+01 -2288 1 0.0 4.3492344126789874e+01 2.2424475573100096e+01 4.2996458379919559e+01 -4375 2 0.0 4.2083223528498991e+01 1.9544852720507109e+01 4.1044328055761767e+01 -2287 2 0.0 4.3417797347832433e+01 2.1450508466880944e+01 4.3115568494683941e+01 -5239 2 0.0 4.4635839131541005e+01 2.0412981633243291e+01 3.8813272649053303e+01 -2289 1 0.0 4.3356676600379764e+01 2.1271446925327673e+01 4.4052106457703829e+01 -1005 1 0.0 4.1344352863575629e+01 2.0518443839812129e+01 3.9604843727207637e+01 -4377 1 0.0 4.2552480100116924e+01 2.0148036150832162e+01 4.1738979967011659e+01 -5241 1 0.0 4.4274701401078858e+01 2.1013156901021556e+01 3.9450595991731959e+01 -3760 2 0.0 4.4536363249712153e+01 2.2884075092506922e+01 4.0045889834332385e+01 -3761 1 0.0 4.5022436073665560e+01 2.3102530910832218e+01 4.0836509271369891e+01 -4154 1 0.0 4.0998742511336715e+01 2.2707169760602643e+01 3.9083083780473686e+01 -1003 2 0.0 4.1019042000193750e+01 2.1001378557934860e+01 3.8802709766915711e+01 -1594 2 0.0 4.2479760157808272e+01 2.4252462840998955e+01 4.0227872737709722e+00 -220 2 0.0 4.0510650624364402e+01 2.4279155875404349e+01 1.8241920910229976e+00 -1596 1 0.0 4.3415242361221672e+01 2.4179620843376448e+01 4.2465963463252345e+00 -221 1 0.0 3.9971052985170239e+01 2.3685025987262403e+01 2.3739692678415216e+00 -222 1 0.0 4.1312120448152854e+01 2.3604242586205920e+01 1.6247380618632681e+00 -605 1 0.0 3.9867330458082392e+01 2.6027248028968014e+01 1.4730922829496933e+00 -1163 1 0.0 4.0814452590389976e+01 2.4664401985316605e+01 4.6604727655621723e+00 -1162 2 0.0 3.9932109527643973e+01 2.4887934681531085e+01 5.0240270040534183e+00 -1595 1 0.0 4.2330864818677369e+01 2.3506279787624734e+01 3.4359110815274088e+00 -5642 1 0.0 4.4715014201729609e+01 2.7157832801158545e+01 8.4428880165031384e+00 -434 1 0.0 4.0312117690210556e+01 2.4763524926294714e+01 1.0258810145902943e+01 -6657 1 0.0 3.9647937221146513e+01 2.6685844061485898e+01 8.8503558041117589e+00 -5861 1 0.0 4.2441006357755661e+01 2.6191684171701386e+01 8.3738980604641409e+00 -6655 2 0.0 3.9647698195642526e+01 2.6278283729154456e+01 9.7524936837970291e+00 -7111 2 0.0 4.3539370465977470e+01 2.3660435299962270e+01 1.0461027043132216e+01 -5860 2 0.0 4.2700085068017707e+01 2.7128859303514396e+01 8.2076752946313096e+00 -1982 1 0.0 4.0003108370491297e+01 2.6449045952226683e+01 6.0632667160469556e+00 -1981 2 0.0 3.9874617118412615e+01 2.7229047901323252e+01 6.6633142074466933e+00 -3173 1 0.0 4.4283631493677035e+01 2.6384072697882438e+01 5.9324410329856896e+00 -433 2 0.0 4.0568706521779234e+01 2.3796155391519648e+01 1.0444132881929848e+01 -435 1 0.0 4.1535685372168942e+01 2.3898162632611765e+01 1.0672976378700701e+01 -3172 2 0.0 4.4719900972176468e+01 2.5768717082091317e+01 5.3018149915561832e+00 -6483 1 0.0 4.0636440891145021e+01 2.4709567552948542e+01 1.4171346852747138e+01 -6481 2 0.0 4.1504983096547065e+01 2.5158494395157334e+01 1.4250877769983424e+01 -530 1 0.0 4.4171331232605247e+01 2.3914002854588453e+01 1.3517458772765991e+01 -529 2 0.0 4.3332684905784269e+01 2.3375992835958765e+01 1.3493289993952098e+01 -6130 2 0.0 4.4051651538249871e+01 2.5736228530621901e+01 1.5538109058822499e+01 -2369 1 0.0 4.2640291648878076e+01 2.7220032066586580e+01 1.3377674069990585e+01 -7743 1 0.0 4.5241149566663914e+01 2.5804678122196901e+01 1.1973458312977916e+01 -531 1 0.0 4.2576049228227134e+01 2.4028787000605309e+01 1.3657713137166388e+01 -6132 1 0.0 4.5005910032764312e+01 2.5473952296633765e+01 1.5664602407964614e+01 -8540 1 0.0 3.9961706500367391e+01 2.6508043376018495e+01 1.5252002035605257e+01 -6482 1 0.0 4.1760152882784396e+01 2.4917578593752559e+01 1.5137692237320126e+01 -6131 1 0.0 4.3917497671257635e+01 2.6139454903112362e+01 1.6414251559496684e+01 -6952 2 0.0 4.1571863265430963e+01 2.3525923019585239e+01 1.7638957453065736e+01 -5841 1 0.0 4.3480704894534199e+01 2.5649893957348155e+01 1.9241745247372069e+01 -5839 2 0.0 4.3833426790419722e+01 2.4757399339888714e+01 1.9482893854086679e+01 -5840 1 0.0 4.3453330343321745e+01 2.4167567040155543e+01 1.8782784879527775e+01 -4821 1 0.0 4.3360056366715341e+01 2.4719611418461664e+01 2.1333608822729008e+01 -6953 1 0.0 4.0747644425098827e+01 2.3976133391759088e+01 1.7995829905984763e+01 -5018 1 0.0 4.1817998576602974e+01 2.6597793501769438e+01 2.5754290467984053e+01 -4819 2 0.0 4.3175009096737313e+01 2.4737722164264362e+01 2.2306933458537191e+01 -2220 1 0.0 4.5065920190216929e+01 2.6617596127735339e+01 2.3655601783649999e+01 -5617 2 0.0 4.3652451463230179e+01 2.5617836037552099e+01 2.6474227325203266e+01 -5017 2 0.0 4.1019060408154459e+01 2.7083604735441316e+01 2.5531565173204740e+01 -5886 1 0.0 4.0869504117585784e+01 2.4049116470709517e+01 2.7468427429814877e+01 -5619 1 0.0 4.4017226828664093e+01 2.6038176323433753e+01 2.5669761307640780e+01 -2218 2 0.0 4.4324714680498474e+01 2.7024414543393362e+01 2.4107551212065335e+01 -7059 1 0.0 4.4475431640433882e+01 2.3787357118764469e+01 2.6620521744041735e+01 -5618 1 0.0 4.3846616285807720e+01 2.6321796147231776e+01 2.7172749324543702e+01 -2219 1 0.0 4.3622643519306330e+01 2.6628341146973305e+01 2.3549084134486762e+01 -6044 1 0.0 4.4299696379569134e+01 2.3646500536168727e+01 2.3096825710957866e+01 -4820 1 0.0 4.2242549013824274e+01 2.4437298936753603e+01 2.2354168173371392e+01 -61 2 0.0 4.0368943755144585e+01 2.3379723919513488e+01 2.2017425989710620e+01 -5976 1 0.0 4.4574020570430605e+01 2.6228884294713747e+01 3.2097692863971261e+01 -6205 2 0.0 4.0766292734943576e+01 2.5246369761767522e+01 3.0347687086536933e+01 -6206 1 0.0 4.1241167946838615e+01 2.4829510718963249e+01 2.9585531462487484e+01 -6207 1 0.0 4.0766999910540186e+01 2.4691868606353975e+01 3.1147097373886076e+01 -4763 1 0.0 4.5173610225146241e+01 2.4933302750829945e+01 3.0073491362771978e+01 -7272 1 0.0 4.1395075884167227e+01 2.6911239046539460e+01 3.0038430349574252e+01 -6212 1 0.0 4.3140370646414361e+01 2.3834412169154838e+01 2.8790744478148383e+01 -5392 2 0.0 3.9972088900973304e+01 2.4486510603970498e+01 3.2888401961513168e+01 -6211 2 0.0 4.3890928849428462e+01 2.3638886547680155e+01 2.9376236498380369e+01 -5974 2 0.0 4.4073797687317942e+01 2.6615917033372895e+01 3.2872510727850567e+01 -6269 1 0.0 4.3370932992600252e+01 2.3407104930023614e+01 3.2763744587438936e+01 -5884 2 0.0 4.1430548022220322e+01 2.3662352887271819e+01 2.8163073382705605e+01 -2671 2 0.0 4.1093637123653529e+01 2.6746844226864301e+01 3.4708371636825831e+01 -1190 1 0.0 4.2088820496371667e+01 2.4268079730553517e+01 3.6351459961781160e+01 -1191 1 0.0 4.0923670533313910e+01 2.4344089420995584e+01 3.7420922976143189e+01 -2673 1 0.0 4.1327836401207243e+01 2.6191473999783096e+01 3.5445068830789509e+01 -1189 2 0.0 4.1202959225643070e+01 2.4650675113097908e+01 3.6518052795034464e+01 -5529 1 0.0 4.4942433546870127e+01 2.5016615723692968e+01 3.6911753028398792e+01 -2672 1 0.0 4.0481571082562311e+01 2.6230055964663183e+01 3.4134296094200607e+01 -5527 2 0.0 4.4410258765072662e+01 2.4420848069157120e+01 3.7403993786486538e+01 -5528 1 0.0 4.4154141560641648e+01 2.4809742262892474e+01 3.8327303460831786e+01 -6268 2 0.0 4.4093521835893640e+01 2.3685794690633621e+01 3.3402924484845286e+01 -5393 1 0.0 4.0229917454889545e+01 2.3728610769045183e+01 3.3463771322046810e+01 -5975 1 0.0 4.4217505603210931e+01 2.5989106107246570e+01 3.3565644031720581e+01 -2098 2 0.0 4.2974546147332852e+01 2.5465019258863357e+01 4.0568494277367392e+01 -1796 1 0.0 4.1335940534278315e+01 2.6840192525295684e+01 4.2037238824149227e+01 -3936 1 0.0 4.3509706748174992e+01 2.5051390600589123e+01 4.2388412802082755e+01 -2100 1 0.0 4.3201479749788405e+01 2.6354265613241903e+01 4.0321575856557288e+01 -2099 1 0.0 4.2039932699506885e+01 2.5266131500721880e+01 4.0366984998955118e+01 -4153 2 0.0 4.0731460776009591e+01 2.3740022842937176e+01 3.9026900090927256e+01 -3762 1 0.0 4.3893460146253986e+01 2.3664588521781539e+01 3.9947633988907043e+01 -3934 2 0.0 4.3558124985413691e+01 2.4436408410531335e+01 4.3183797241670760e+01 -3935 1 0.0 4.3971814721765249e+01 2.4940436351166451e+01 4.3944679051662106e+01 -1797 1 0.0 4.0332214052183183e+01 2.5703096985412376e+01 4.1872220227700055e+01 -4155 1 0.0 4.0068538615788633e+01 2.3812594387906699e+01 3.9725255870911724e+01 -1795 2 0.0 4.0514270112323317e+01 2.6628456233203792e+01 4.1563428824240631e+01 -911 1 0.0 4.1487332156068753e+01 2.4083570713274892e+01 4.3347971949140700e+01 -910 2 0.0 4.0536323704009050e+01 2.4159387215407300e+01 4.3329383151784626e+01 -6155 1 0.0 4.0910338120119221e+01 2.7193833461571735e+01 3.9776640116322469e+01 -912 1 0.0 4.0380513546028631e+01 2.4555740521602807e+01 4.4172766076372241e+01 -8605 2 0.0 4.0583700376595047e+01 2.9014260045083443e+01 1.9877784938545369e+00 -8606 1 0.0 4.0605068437403681e+01 2.9250134630235756e+01 2.9538793476593384e+00 -8607 1 0.0 4.1474697319999493e+01 2.8628728768987145e+01 1.7942197799117676e+00 -5290 2 0.0 4.3314805855362948e+01 2.8344870229825506e+01 1.0997237722569597e+00 -4555 2 0.0 3.9953980273808263e+01 2.9711814483838022e+01 4.8191823559443838e+00 -272 1 0.0 4.4939849588052070e+01 3.0926323195316588e+01 2.1204905531067757e+00 -5291 1 0.0 4.3870180703049961e+01 2.7661994342992926e+01 1.4920345874302254e+00 -5292 1 0.0 4.3975625452444085e+01 2.9033290821622497e+01 1.2076730277689762e+00 -3773 1 0.0 4.2677449259805236e+01 3.0596626114584339e+01 -2.3144487177480313e-01 -1983 1 0.0 4.0755304196076494e+01 2.7313651800859532e+01 7.1133748391375624e+00 -2500 2 0.0 4.4843499927198785e+01 2.8829229251734965e+01 5.8768601395652249e+00 -809 1 0.0 4.3152061355080768e+01 2.9026145078205996e+01 1.0108074578463860e+01 -808 2 0.0 4.2137470462672042e+01 2.8972546057910964e+01 9.9520857489351933e+00 -2501 1 0.0 4.3936439898776847e+01 2.9037766451388844e+01 5.9319343785947236e+00 -2542 2 0.0 4.2415585034617344e+01 3.0830307734328155e+01 6.7631236155389320e+00 -2544 1 0.0 4.1805570046797506e+01 3.0123848225051088e+01 7.0638906859640045e+00 -4557 1 0.0 4.0169921277042015e+01 2.8895168837807834e+01 5.3013986279718024e+00 -5862 1 0.0 4.2329622068775549e+01 2.7671180572575359e+01 8.8957042053711355e+00 -6282 1 0.0 4.0064532798311291e+01 2.8410143022308208e+01 1.2722095750113288e+01 -8596 2 0.0 4.3608747389644897e+01 3.0505386132524585e+01 1.3969382157813188e+01 -8597 1 0.0 4.3331377875019434e+01 2.9550730430061193e+01 1.3935111035315117e+01 -2368 2 0.0 4.3291846301061945e+01 2.7819189553064852e+01 1.3717637835093162e+01 -3880 2 0.0 4.4781437395470185e+01 2.8216107094224970e+01 1.1245743943572958e+01 -8598 1 0.0 4.2918504380830051e+01 3.1048222517130270e+01 1.3553250014171800e+01 -6280 2 0.0 4.0692337370235521e+01 2.7963663539887392e+01 1.2093708055365292e+01 -3881 1 0.0 4.4292575614023598e+01 2.8017647383726281e+01 1.2115980908075549e+01 -2370 1 0.0 4.3760131211260266e+01 2.7324119431953520e+01 1.4413526846165288e+01 -6281 1 0.0 4.0181442870878634e+01 2.7571042044818544e+01 1.1370457768663199e+01 -3882 1 0.0 4.5127599763304154e+01 2.9102389711312597e+01 1.1280932698856516e+01 -810 1 0.0 4.1817387786641703e+01 2.8750429416073683e+01 1.0881600090387645e+01 -4569 1 0.0 4.2167493822919397e+01 3.1047378797041461e+01 1.8700940884500245e+01 -1683 1 0.0 4.2475287915416189e+01 2.7899641936609363e+01 1.8717783446289186e+01 -7144 2 0.0 4.1254983878970734e+01 2.9529444659745540e+01 1.7799217359452765e+01 -7145 1 0.0 4.0432178385739910e+01 2.9585918517124593e+01 1.8299231590863350e+01 -7146 1 0.0 4.1020718459555880e+01 2.9845543669819428e+01 1.6903694707265185e+01 -1682 1 0.0 4.3793150705643562e+01 2.8020340143293712e+01 1.9647326106845298e+01 -3722 1 0.0 4.3915443085176136e+01 2.8668114730925559e+01 1.7449725426102411e+01 -940 2 0.0 4.5155543045539048e+01 2.8797151732719392e+01 2.0574806976049015e+01 -3723 1 0.0 4.4372220003456086e+01 2.9838929408402894e+01 1.6617990870434852e+01 -1681 2 0.0 4.3352933205778520e+01 2.7573601276444077e+01 1.8865991278223547e+01 -3721 2 0.0 4.4178809360645829e+01 2.8911830651716798e+01 1.6526836767383621e+01 -941 1 0.0 4.5209696135282108e+01 2.9602374697887573e+01 2.0074353777938690e+01 -5838 1 0.0 4.4271890923934940e+01 2.8882708068189082e+01 2.3589561802066065e+01 -5837 1 0.0 4.4567860327554911e+01 2.9512054246422409e+01 2.2307286000825819e+01 -5836 2 0.0 4.4140061521116927e+01 2.9725412047570696e+01 2.3120429323013269e+01 -1395 1 0.0 4.2524727965928840e+01 3.0714454336872446e+01 2.3060902537108714e+01 -1394 1 0.0 4.0953555935172950e+01 3.0617500240053968e+01 2.2884398090063382e+01 -5019 1 0.0 4.0736024874530003e+01 2.7525379552214506e+01 2.6337875730693781e+01 -1393 2 0.0 4.1717011305437588e+01 3.1236572415055313e+01 2.3207274868748847e+01 -7271 1 0.0 4.1604780291657569e+01 2.8259551726333108e+01 3.0676635976101924e+01 -5614 2 0.0 4.2089269070494701e+01 2.8935915727989180e+01 3.2446287472921867e+01 -7270 2 0.0 4.1638615393229813e+01 2.7844821165997548e+01 2.9820346108346008e+01 -5616 1 0.0 4.1074671498583193e+01 2.8978143406386142e+01 3.2543741242219795e+01 -5615 1 0.0 4.2271157309580161e+01 2.8041235431083837e+01 3.2900438183047029e+01 -6320 1 0.0 4.2503811249125242e+01 3.0662477261287911e+01 3.2735985724128582e+01 -2566 2 0.0 3.9588819019331169e+01 2.8047049781199544e+01 2.7995557475959757e+01 -2567 1 0.0 4.0378208094080449e+01 2.8088994982331975e+01 2.8591827517370415e+01 -1339 2 0.0 3.9809187149340652e+01 3.1063408474959299e+01 2.7642278821047640e+01 -2699 1 0.0 4.4877359107251635e+01 2.8277416905867074e+01 2.9069594575810253e+01 -2698 2 0.0 4.4152976010838195e+01 2.7714295913163106e+01 2.8661132650311117e+01 -2700 1 0.0 4.3283695060281900e+01 2.7911817096330513e+01 2.9123301189120856e+01 -3714 1 0.0 4.4254787812495614e+01 2.8657381031418396e+01 3.5183853614899704e+01 -6156 1 0.0 4.1056772276701665e+01 2.7328346815226844e+01 3.8170458835125103e+01 -2137 2 0.0 4.3219304174356935e+01 2.9714556844253874e+01 3.6684860478985527e+01 -2139 1 0.0 4.2319794382373331e+01 3.0111807482435303e+01 3.6860303717048026e+01 -3713 1 0.0 4.4858691484323430e+01 2.8076175458837110e+01 3.3854504340754630e+01 -2138 1 0.0 4.3778227690053221e+01 3.0434606687090206e+01 3.7009159344576915e+01 -4670 1 0.0 4.0107702934083150e+01 3.0166868135079994e+01 3.6409228616254609e+01 -3712 2 0.0 4.5081498757316474e+01 2.8623382410227880e+01 3.4585733022104250e+01 -6389 1 0.0 4.0367769530533813e+01 2.8258870584549083e+01 3.5148357187451296e+01 -4669 2 0.0 4.0441934263493252e+01 3.0893481960529666e+01 3.6985656898730426e+01 -6388 2 0.0 3.9673350958312085e+01 2.9018542674560635e+01 3.5101538826592716e+01 -4671 1 0.0 4.0009297417961925e+01 3.0856720618413053e+01 3.7834174688753322e+01 -5737 2 0.0 4.4636530840518731e+01 3.0737657204861378e+01 4.0401478837890807e+01 -840 1 0.0 4.2621195050027168e+01 2.8868430268041863e+01 4.3037894207847188e+01 -3772 2 0.0 4.2520570971598559e+01 3.0598201818288970e+01 4.3446490255688161e+01 -3231 1 0.0 4.3218461512479415e+01 2.7995193114789409e+01 3.8985603366567958e+01 -6154 2 0.0 4.1391595941734401e+01 2.7698547748777276e+01 3.9020048808272122e+01 -838 2 0.0 4.2675078771494661e+01 2.7888840354980598e+01 4.2945072291982626e+01 -3229 2 0.0 4.4002466611652721e+01 2.7694688015353481e+01 3.9463842414282439e+01 -5739 1 0.0 4.4298257275899857e+01 2.9852224087534015e+01 4.0299943880680686e+01 -839 1 0.0 4.2845459409674547e+01 2.7773671082070255e+01 4.3890871548556930e+01 -8550 1 0.0 4.4460848319087248e+01 2.7767575722798544e+01 4.2557180848098710e+01 -3230 1 0.0 4.4725845211694264e+01 2.8002342224327517e+01 3.8907114161234389e+01 -3774 1 0.0 4.1748726566404578e+01 3.1090007858853021e+01 4.3311054293629056e+01 -8549 1 0.0 4.5223928344349787e+01 2.7341532107428783e+01 4.1287954767162617e+01 -7777 2 0.0 4.0320707657714543e+01 3.1174035758644415e+01 4.1387335314388764e+01 -2061 1 0.0 3.9985208913347947e+01 3.1755112745152744e+01 4.4720049107700732e-01 -8057 1 0.0 4.3451942733016480e+01 3.3031130072166420e+01 1.6385823002036859e+00 -2521 2 0.0 4.1566799467595949e+01 3.2237424137750217e+01 4.2833213862010613e+00 -8056 2 0.0 4.3380417488778434e+01 3.2082988972617301e+01 1.9316792989692750e+00 -2059 2 0.0 4.0175979804987577e+01 3.2701739692686907e+01 5.6858006389206195e-01 -8058 1 0.0 4.2785967343211858e+01 3.2106107864187024e+01 2.6782530744947861e+00 -2060 1 0.0 4.1050955056144851e+01 3.2719686481948749e+01 9.3799833205630745e-01 -5421 1 0.0 4.0139634067246519e+01 3.3387792925785583e+01 4.7060987253674789e+00 -3392 1 0.0 4.4533143814185898e+01 3.4907023364794654e+01 3.2216748931017616e+00 -2522 1 0.0 4.2097515263870719e+01 3.2651271439981159e+01 4.9738760932877755e+00 -2523 1 0.0 4.1062242901914239e+01 3.1456524347516464e+01 4.6158558825410800e+00 -1702 2 0.0 4.3891175519421715e+01 3.3408920797738681e+01 5.6838864420686663e+00 -6716 1 0.0 4.0687855182923549e+01 3.4593237460036661e+01 8.1970422972535584e+00 -3681 1 0.0 4.2718816254561304e+01 3.4059260130831809e+01 8.5590936479713680e+00 -3679 2 0.0 4.3650884815995710e+01 3.3681740269721388e+01 8.6747651300195248e+00 -3680 1 0.0 4.3942746552543817e+01 3.3421125264820517e+01 7.7721893622234859e+00 -6715 2 0.0 4.0903736780929016e+01 3.3873615315072620e+01 8.8644196309106693e+00 -7080 1 0.0 4.3965803008003569e+01 3.3334501770508368e+01 1.0692280805986373e+01 -755 1 0.0 4.0728598548341253e+01 3.4829415019560528e+01 1.0290215735306656e+01 -6717 1 0.0 4.0348227620533770e+01 3.3103255598355986e+01 8.6430228303368288e+00 -1704 1 0.0 4.4703389547197567e+01 3.2850363265035668e+01 5.7770515289756652e+00 -5847 1 0.0 4.4969605643205675e+01 3.5076663605953321e+01 9.2334704168128390e+00 -877 2 0.0 3.9839121297003864e+01 3.1336438907546398e+01 8.6376990048437410e+00 -1703 1 0.0 4.4248753755893759e+01 3.4321726966253934e+01 5.4111494751661207e+00 -2543 1 0.0 4.2738281624999892e+01 3.1325997329876412e+01 7.5326778337526132e+00 -6470 1 0.0 3.9993776977577554e+01 3.4010302720715174e+01 1.4976043074749931e+01 -6471 1 0.0 4.1076771445029841e+01 3.3393028104598429e+01 1.4091965240452737e+01 -3438 1 0.0 4.0867283502945931e+01 3.2044059192105827e+01 1.2250899223485639e+01 -6469 2 0.0 4.0881334521824250e+01 3.3720072112667623e+01 1.4977597976543361e+01 -3436 2 0.0 4.1618329496365860e+01 3.2260247088600515e+01 1.2757513567811269e+01 -1900 2 0.0 4.4995675518713114e+01 3.4576034448271272e+01 1.3370147784810049e+01 -7250 1 0.0 4.0369220748641638e+01 3.1879584679044335e+01 1.5476699871338884e+01 -7249 2 0.0 3.9856675591979730e+01 3.1250462852185724e+01 1.6008748165955915e+01 -3437 1 0.0 4.2320419931515467e+01 3.2519077337746197e+01 1.2093314197674074e+01 -7079 1 0.0 4.4595085582754223e+01 3.3634629381616001e+01 1.2080450631337564e+01 -7078 2 0.0 4.3996959521408883e+01 3.2988669355321001e+01 1.1582968749159093e+01 -5347 2 0.0 4.4522070393201062e+01 3.1775614641580773e+01 1.6236191557064554e+01 -5349 1 0.0 4.4075008611329679e+01 3.1363658286360280e+01 1.5408208907831321e+01 -2731 2 0.0 4.1926765917797816e+01 3.3441322805143791e+01 2.0916354716072100e+01 -5348 1 0.0 4.3912287366852162e+01 3.2457530427524681e+01 1.6558135087272802e+01 -139 2 0.0 4.2744518296672368e+01 3.3553393246549007e+01 1.7335354771271735e+01 -2420 1 0.0 4.2917937365581182e+01 3.4947362476145663e+01 2.0943482103211583e+01 -141 1 0.0 4.3163465131502534e+01 3.4454190318962887e+01 1.7522734005243670e+01 -4567 2 0.0 4.2772090780906453e+01 3.1646071502372333e+01 1.9061936115426381e+01 -4568 1 0.0 4.2683696414214239e+01 3.2431203296260485e+01 1.8443445157761115e+01 -2732 1 0.0 4.1873082644821416e+01 3.2964104054258662e+01 2.1745045669243396e+01 -2733 1 0.0 4.2306438431929408e+01 3.2766846026885887e+01 2.0276000304482025e+01 -8393 1 0.0 4.4958514972190201e+01 3.2023704013385526e+01 1.9576488506867118e+01 -140 1 0.0 4.1914299747038648e+01 3.3675119953750468e+01 1.6781436922721142e+01 -8394 1 0.0 4.5073846012463534e+01 3.2192980957082156e+01 2.1123345879661631e+01 -2286 1 0.0 4.2517556429522813e+01 3.2569496777736830e+01 2.6100197627351687e+01 -8291 1 0.0 4.3278669977953875e+01 3.4503202587126843e+01 2.6609576994755457e+01 -8292 1 0.0 4.1925799820352317e+01 3.4698320931987254e+01 2.5827207467950714e+01 -3978 1 0.0 4.4036979467157117e+01 3.2775747405031588e+01 2.4039101309099738e+01 -8290 2 0.0 4.2896140937343326e+01 3.4543529111805967e+01 2.5715602201795047e+01 -1340 1 0.0 4.0368035965474824e+01 3.1377624266392658e+01 2.6912991874603211e+01 -2284 2 0.0 4.2160057789161534e+01 3.1690061742054745e+01 2.5896335266680715e+01 -3977 1 0.0 4.4789472333126170e+01 3.1268121564219122e+01 2.3925632883960237e+01 -2669 1 0.0 3.9904853776679182e+01 3.4705953979222038e+01 2.3922558586548305e+01 -2668 2 0.0 3.9844993815173034e+01 3.4227809079775142e+01 2.4771618160385277e+01 -3976 2 0.0 4.4815438530279387e+01 3.2239533826415546e+01 2.3871958963622767e+01 -2285 1 0.0 4.1983757369629458e+01 3.1586031890273144e+01 2.4877599154781873e+01 -1341 1 0.0 4.0273925552735179e+01 3.1372471946685156e+01 2.8492898274949887e+01 -4263 1 0.0 4.3261883001090460e+01 3.2671957158822309e+01 3.1504787649217111e+01 -5787 1 0.0 4.1490779328413822e+01 3.2657016672910167e+01 3.0065916435221673e+01 -4262 1 0.0 4.3014116984096539e+01 3.4204732035649840e+01 3.1650417825525192e+01 -4261 2 0.0 4.3320036848223097e+01 3.3536959658497054e+01 3.1055389252526165e+01 -5785 2 0.0 4.0576878336363571e+01 3.2781283500441418e+01 2.9817722304323400e+01 -2974 2 0.0 4.3498571536482025e+01 3.4901995944009009e+01 2.8515912143381005e+01 -5786 1 0.0 3.9959406382981797e+01 3.2439241628384835e+01 3.0512286536455004e+01 -6139 2 0.0 4.4258649601336010e+01 3.1956825648865475e+01 2.8240359943104412e+01 -2975 1 0.0 4.3685627329709995e+01 3.4073293273749279e+01 2.9018370686193546e+01 -6319 2 0.0 4.2734935770618122e+01 3.1641602439556802e+01 3.2707621922214983e+01 -6141 1 0.0 4.3620536319489055e+01 3.1559182709116325e+01 2.7691215633491336e+01 -6140 1 0.0 4.4971098891942681e+01 3.1259730044989794e+01 2.8037368506235058e+01 -6188 1 0.0 4.1006001384283323e+01 3.4136182379927241e+01 3.6381792819801063e+01 -2449 2 0.0 4.5016153665817647e+01 3.1884242757523197e+01 3.7830910181978638e+01 -8405 1 0.0 4.1477224209935173e+01 3.2264551292714913e+01 3.4109755134328253e+01 -8404 2 0.0 4.0624916695379802e+01 3.2657970736055667e+01 3.4454881286121974e+01 -6187 2 0.0 4.0991214491978951e+01 3.5058026131724475e+01 3.6655065849022805e+01 -2451 1 0.0 4.5124111845103052e+01 3.1547912525593052e+01 3.8709612650555187e+01 -1425 1 0.0 4.1994901163709805e+01 3.5033657381453878e+01 3.8252395414115981e+01 -8406 1 0.0 4.0593165626807163e+01 3.2122469314596202e+01 3.5276971259177884e+01 -3330 1 0.0 4.4244350237291776e+01 3.2792396668223681e+01 3.6061536483908981e+01 -3329 1 0.0 4.4088444058104464e+01 3.3982519325855009e+01 3.5080830327151190e+01 -3328 2 0.0 4.3930561354899716e+01 3.2976941089023832e+01 3.5189754802452200e+01 -6321 1 0.0 4.3436657055485973e+01 3.1737822231931858e+01 3.3328391940312770e+01 -3384 1 0.0 4.1196075252130640e+01 3.4501659302543310e+01 3.3982143585231526e+01 -4305 1 0.0 4.2447737172457344e+01 3.1745576230858639e+01 3.8581215107049445e+01 -3382 2 0.0 4.1531580780030460e+01 3.5129064464401836e+01 3.3302017941023706e+01 -7879 2 0.0 3.9761387917551673e+01 3.3865786410183460e+01 4.2268285165042926e+01 -3167 1 0.0 4.3672317300936136e+01 3.4613365977622365e+01 4.1924404868760220e+01 -4303 2 0.0 4.2207209841286982e+01 3.2096367422896577e+01 3.9473736367819498e+01 -7779 1 0.0 4.0994260734810560e+01 3.1259381688488734e+01 4.0680107382421795e+01 -3168 1 0.0 4.3598751982091343e+01 3.4208615614598145e+01 4.3370208668521130e+01 -1423 2 0.0 4.2139659576051763e+01 3.4831274418729876e+01 3.9171469826228844e+01 -7881 1 0.0 4.0067116850996086e+01 3.3576671782413662e+01 4.3117428487410706e+01 -4663 2 0.0 4.4971672706389207e+01 3.3925703939188288e+01 4.0497318002118803e+01 -4304 1 0.0 4.2318298163595557e+01 3.3091369603863768e+01 3.9401907837549260e+01 -7778 1 0.0 3.9976540073921441e+01 3.2091054832800623e+01 4.1450638729155983e+01 -3166 2 0.0 4.3567590285126201e+01 3.5025000965110991e+01 4.2793586221177350e+01 -4665 1 0.0 4.5216619362020566e+01 3.4236522665846678e+01 3.9618245144128053e+01 -5738 1 0.0 4.3844093504208772e+01 3.1390695717166579e+01 4.0283970834017268e+01 -164 1 0.0 4.1904264272620239e+01 3.6715901007748613e+01 4.4375681403841734e+00 -165 1 0.0 4.0375581847313093e+01 3.6675634176597590e+01 3.9832994943640614e+00 -163 2 0.0 4.1266332309005918e+01 3.6983776226921933e+01 3.8057168568828788e+00 -367 2 0.0 4.3268090886935447e+01 3.5316160246339692e+01 1.8188652174066888e+00 -369 1 0.0 4.3602814542360861e+01 3.6003324740721339e+01 1.1777885707134172e+00 -2297 1 0.0 4.0202522954616271e+01 3.8963146444505703e+01 3.1252483390558394e+00 -368 1 0.0 4.2487304533022858e+01 3.5652669049881425e+01 2.2884846284691571e+00 -5920 2 0.0 4.4129334119790343e+01 3.6740006353533211e+01 6.4464227230236091e+00 -6331 2 0.0 4.1521460984511712e+01 3.7829582978023559e+01 9.2749834992367681e+00 -5921 1 0.0 4.3861480018745468e+01 3.7779331179820232e+01 6.5351751826878344e+00 -6332 1 0.0 4.1244033582518455e+01 3.7165745405025852e+01 9.9444657336875970e+00 -6333 1 0.0 4.1303145925522813e+01 3.7485869214051334e+01 8.3600662621119088e+00 -5922 1 0.0 4.4630125526033304e+01 3.6748250454180855e+01 5.6178993346895778e+00 -5994 1 0.0 4.0038139734719685e+01 3.8931745242621680e+01 9.3679466921078873e+00 -547 2 0.0 3.9839137453256029e+01 3.5938678137131816e+01 7.2792982755092117e+00 -7268 1 0.0 4.1528738238814000e+01 3.6871146535740309e+01 1.4229654717556746e+01 -7267 2 0.0 4.0951286227776443e+01 3.7285850699001941e+01 1.4939439752940418e+01 -754 2 0.0 4.0606836217871397e+01 3.5393814998094477e+01 1.1057185553628170e+01 -7269 1 0.0 4.0457179999833414e+01 3.6577632473104885e+01 1.5297755013659362e+01 -3654 1 0.0 4.2480882490505451e+01 3.7573904264212246e+01 1.5873739824976436e+01 -2836 2 0.0 4.2488164047694163e+01 3.6138236254865546e+01 1.3075324559452701e+01 -8430 1 0.0 4.3505645197290825e+01 3.7827465875482247e+01 1.2227666839288222e+01 -3653 1 0.0 4.3840005126001067e+01 3.8255456833708649e+01 1.5744365419496393e+01 -2837 1 0.0 4.3310138914109800e+01 3.5561335251617940e+01 1.3038676427146733e+01 -2838 1 0.0 4.1857428565937958e+01 3.5795719969250079e+01 1.2410044350937049e+01 -8428 2 0.0 4.4157422435514768e+01 3.8551000456879670e+01 1.2163124586651305e+01 -8429 1 0.0 4.4850694442329242e+01 3.8205038108315371e+01 1.1585653180186975e+01 -3652 2 0.0 4.3335853880952925e+01 3.7693252946242467e+01 1.6378387594744630e+01 -756 1 0.0 3.9655772255095748e+01 3.5379604155853173e+01 1.1231398324558235e+01 -3708 1 0.0 3.9632712992430072e+01 3.8461026106835213e+01 1.3340430617187531e+01 -1118 1 0.0 4.2775261049562424e+01 3.7273408076479562e+01 2.1420444556762817e+01 -2215 2 0.0 4.1271624037486298e+01 3.8280731197382707e+01 1.8876455558231243e+01 -4998 1 0.0 4.0421899676542473e+01 3.6522112526703367e+01 1.8001877972969712e+01 -1117 2 0.0 4.1959802481419295e+01 3.7802139929471785e+01 2.1781866726566566e+01 -3158 1 0.0 4.5029542531381018e+01 3.7294661462847493e+01 1.8646258823807145e+01 -2419 2 0.0 4.3598070302680100e+01 3.5706478231898984e+01 2.0818278366584600e+01 -2217 1 0.0 4.1718542389796539e+01 3.8963442256298919e+01 1.8285896090549247e+01 -1119 1 0.0 4.1666666769535723e+01 3.8248227440111691e+01 2.0934775057667270e+01 -5940 1 0.0 4.3928477618161281e+01 3.6451459150180668e+01 1.7069253191983869e+01 -4996 2 0.0 3.9908805470809831e+01 3.5730898988398074e+01 1.7861192400083116e+01 -2216 1 0.0 4.0361334366738269e+01 3.8549221385059212e+01 1.8974993030315936e+01 -2421 1 0.0 4.3868190803650897e+01 3.5524677388929575e+01 1.9916459049516021e+01 -5938 2 0.0 4.4266324627352205e+01 3.5791975522062920e+01 1.7858843471039002e+01 -5939 1 0.0 4.5204194351825649e+01 3.5700173653379068e+01 1.7522568708415452e+01 -2147 1 0.0 4.5112051247800224e+01 3.7364916751603594e+01 2.4888266257302671e+01 -1221 1 0.0 4.3476291144736024e+01 3.8623730506837212e+01 2.5784357146572603e+01 -6841 2 0.0 3.9918084791439725e+01 3.6163993492346592e+01 2.2524474686621993e+01 -3206 1 0.0 4.4589356900331445e+01 3.8403228263512297e+01 2.2771185275085188e+01 -2146 2 0.0 4.4716763717719950e+01 3.7051263574980979e+01 2.5719504054644990e+01 -2148 1 0.0 4.4050994710737626e+01 3.6373990629374994e+01 2.5595502355245518e+01 -6842 1 0.0 4.0731026761576686e+01 3.6734190154623867e+01 2.2300524879233585e+01 -2795 1 0.0 4.0135176303848318e+01 3.8385837775564326e+01 2.5718331690030872e+01 -485 1 0.0 4.5239902591840163e+01 3.5264981123493783e+01 2.2236652615446143e+01 -5522 1 0.0 4.1559425777743485e+01 3.7957468142950482e+01 2.8582148187243870e+01 -5930 1 0.0 4.0417600638914571e+01 3.5811256658164503e+01 2.8216684866619399e+01 -5535 1 0.0 4.0115891647112910e+01 3.8461574929887945e+01 3.1631319203619260e+01 -4891 2 0.0 4.4800585457146994e+01 3.6509937743632229e+01 3.2253639236682559e+01 -5929 2 0.0 4.1192790135041200e+01 3.6129252233997583e+01 2.7718733924193142e+01 -5521 2 0.0 4.1885892805856258e+01 3.8759625057844367e+01 2.9103298766043871e+01 -5658 1 0.0 4.5190923472022476e+01 3.7436509748369879e+01 2.9061306368378773e+01 -3691 2 0.0 4.4304112010736176e+01 3.8339840966742926e+01 3.0383148975215327e+01 -4892 1 0.0 4.4513931251647001e+01 3.6985691301067916e+01 3.1431030176478831e+01 -5675 1 0.0 3.9982254838672375e+01 3.6320210029480052e+01 3.2749675408433475e+01 -5931 1 0.0 4.1964364780451199e+01 3.5733723672037371e+01 2.8185595334777052e+01 -3692 1 0.0 4.3428739329434897e+01 3.8426696487380134e+01 2.9828734608500692e+01 -2976 1 0.0 4.4298326396375728e+01 3.5433643616715649e+01 2.8619124281720314e+01 -5533 2 0.0 4.0876285277801877e+01 3.9078806371524422e+01 3.1659368608541605e+01 -3383 1 0.0 4.2033840650765548e+01 3.5824885697191114e+01 3.3692881653637386e+01 -7550 1 0.0 4.2779190999960200e+01 3.8302980612574402e+01 3.6907543394395958e+01 -7551 1 0.0 4.2951113882726851e+01 3.7931973514281658e+01 3.8480948458689355e+01 -2724 1 0.0 4.2695275028234718e+01 3.7889865925514705e+01 3.4847884063026498e+01 -2722 2 0.0 4.2700940088410967e+01 3.7144176378414166e+01 3.5483069994988711e+01 -2723 1 0.0 4.3600066340055669e+01 3.6767594422951859e+01 3.5453040296230711e+01 -5410 2 0.0 4.5018812310109347e+01 3.5746405578887654e+01 3.5586954316472443e+01 -7549 2 0.0 4.2790577972461577e+01 3.8663844932999929e+01 3.7846246426409436e+01 -6189 1 0.0 4.1410397901367844e+01 3.5709583065161887e+01 3.6012816826103773e+01 -1842 1 0.0 4.5247284163176857e+01 3.8178073293068806e+01 3.3472905738126954e+01 -658 2 0.0 4.2126100057950467e+01 3.8956239480042349e+01 4.2729422557771869e+01 -77 1 0.0 4.1026193472433562e+01 3.7145101520117564e+01 4.2273494098073513e+01 -76 2 0.0 4.0370347492200956e+01 3.6645810936545189e+01 4.1780761871309309e+01 -4429 2 0.0 4.3575488092362683e+01 3.7619378084081390e+01 4.0434226984268875e+01 -2895 1 0.0 4.0330238730710114e+01 3.8755988636722158e+01 3.8822792287769587e+01 -1424 1 0.0 4.2764389747114549e+01 3.5497944217373089e+01 3.9496679864630849e+01 -2894 1 0.0 4.0144520066030445e+01 3.7589310931664521e+01 3.9997111333701270e+01 -2893 2 0.0 3.9729695030866345e+01 3.8332107725447628e+01 3.9454502562409346e+01 -7016 1 0.0 4.4071444725986744e+01 3.6993726973682321e+01 4.3604945508680956e+01 -78 1 0.0 4.0545616159768919e+01 3.5724252923017303e+01 4.2082086722209453e+01 -4430 1 0.0 4.2799952845741529e+01 3.7694776742413836e+01 4.1046645289371526e+01 -4431 1 0.0 4.4170092944894741e+01 3.8391954705740879e+01 4.0592262933580358e+01 -7015 2 0.0 4.4690428924374913e+01 3.7403968320896091e+01 4.4281471718696167e+01 -7017 1 0.0 4.4620352297084999e+01 3.8342221156596963e+01 4.4220819481523364e+01 -1139 1 0.0 4.0050962053547046e+01 4.1115401284267790e+01 4.0029978982045762e+00 -6007 2 0.0 4.3534721677745004e+01 4.2127039791144902e+01 2.6582772678831810e+00 -6279 1 0.0 4.4908187542119563e+01 4.1268464195548333e+01 4.0417348303701308e+00 -3623 1 0.0 4.2421432563810107e+01 4.1008938896115872e+01 2.8984916212420286e-01 -6008 1 0.0 4.2893534311651365e+01 4.2918745807751613e+01 2.5580328135966015e+00 -1138 2 0.0 4.0071771720199941e+01 4.1800824130630048e+01 4.7456427379184483e+00 -6909 1 0.0 4.5086301642449321e+01 4.2231003331849116e+01 1.5775188296481530e+00 -6009 1 0.0 4.2992813069634586e+01 4.1424016189342446e+01 2.2351378615158932e+00 -6277 2 0.0 4.5141507030735525e+01 4.0444278238659990e+01 4.6166419651248631e+00 -3624 1 0.0 4.1684597734060510e+01 3.9947517147413137e+01 1.4173475522713463e+00 -2296 2 0.0 4.0290716333384268e+01 3.9865077395197488e+01 2.7925089666003804e+00 -3622 2 0.0 4.2385076003746249e+01 4.0111474328493614e+01 7.7739544262931615e-01 -2298 1 0.0 3.9554538103531435e+01 4.0018976873100215e+01 2.1948813148331183e+00 -5405 1 0.0 4.2633492958898664e+01 3.9831682465511491e+01 6.7183016523145973e+00 -5404 2 0.0 4.3542665563418552e+01 3.9462659995782133e+01 6.6163215061933860e+00 -7706 1 0.0 4.1528388403577765e+01 4.1608891262520984e+01 7.4270898589874363e+00 -386 1 0.0 4.2709744782582980e+01 4.2213803504567593e+01 9.0342949407778530e+00 -385 2 0.0 4.2236959500981811e+01 4.2939694582937655e+01 8.5227107134279230e+00 -7813 2 0.0 4.2870788910161330e+01 4.0652273530667600e+01 1.0012540045886769e+01 -7705 2 0.0 4.0970781263319076e+01 4.0881169632081061e+01 7.1860411022368380e+00 -7707 1 0.0 4.0683135915028153e+01 4.1073268074482520e+01 6.2630728329776764e+00 -5993 1 0.0 3.9686396334543154e+01 4.0330493459931745e+01 8.7573979096603001e+00 -4356 1 0.0 4.4938186942718644e+01 4.0295172256374670e+01 7.8485586500446676e+00 -7815 1 0.0 4.2313783272090404e+01 3.9838985600008932e+01 1.0129975304622919e+01 -5406 1 0.0 4.3945819675821802e+01 3.9961138113083898e+01 5.8813613994305305e+00 -7814 1 0.0 4.3436176716233241e+01 4.0768042494674212e+01 1.0830851308567091e+01 -4460 1 0.0 4.0994391199059557e+01 4.2198538344272883e+01 1.3958582557146325e+01 -1208 1 0.0 4.4373799530531322e+01 4.0760822330626851e+01 1.4835178123492723e+01 -3986 1 0.0 4.2266971134691055e+01 4.1486655566060932e+01 1.5090175828403932e+01 -4459 2 0.0 4.0491657706917799e+01 4.1686063222187251e+01 1.4628257274358003e+01 -3380 1 0.0 4.4853336361252090e+01 4.2146424947939842e+01 1.3080173294395253e+01 -8159 1 0.0 4.0471864891994237e+01 4.2631827032520718e+01 1.6424539257745717e+01 -4461 1 0.0 3.9994854070465792e+01 4.1116253637386983e+01 1.3992059854201456e+01 -3379 2 0.0 4.4331691842788395e+01 4.2401334508475109e+01 1.2245686812408259e+01 -1209 1 0.0 4.4607440081533802e+01 3.9539676109291946e+01 1.3878077051451985e+01 -3381 1 0.0 4.5076761256316708e+01 4.2397867740964713e+01 1.1606116552762462e+01 -3985 2 0.0 4.3166265282832548e+01 4.1541263138342444e+01 1.5516768716143591e+01 -1207 2 0.0 4.5112056424453506e+01 4.0219927659444906e+01 1.4388717701572650e+01 -3987 1 0.0 4.3074649887377348e+01 4.1168337025900939e+01 1.6415194086309899e+01 -120 1 0.0 4.4629672641510950e+01 4.2922813529502442e+01 1.5702002071221056e+01 -8500 2 0.0 4.0537457299340836e+01 4.1422802756830620e+01 2.1051292673608419e+01 -4608 1 0.0 4.2762814443420538e+01 4.0796999290869948e+01 1.8761349696778854e+01 -8501 1 0.0 4.0814419645298933e+01 4.2202685475250263e+01 2.0537473330183030e+01 -4607 1 0.0 4.4020871032349604e+01 3.9880724441000595e+01 1.8405591809384894e+01 -4606 2 0.0 4.3202395708070277e+01 4.0333519366965604e+01 1.8030677993646723e+01 -4106 1 0.0 4.3628852241599773e+01 4.2491776793901764e+01 2.1879061960138174e+01 -7655 1 0.0 4.5247380427026776e+01 4.2665230655433255e+01 1.9782756817566398e+01 -7562 1 0.0 4.2924055685671952e+01 4.1372419510019753e+01 2.7332378760265584e+01 -1220 1 0.0 4.2944630568911698e+01 3.9503915452467496e+01 2.4655889233246587e+01 -7561 2 0.0 4.2092829917807833e+01 4.0849317568691092e+01 2.7319608749359507e+01 -2433 1 0.0 4.2151730245803115e+01 4.1434460865277266e+01 2.3728267389475572e+01 -7563 1 0.0 4.2350075328959889e+01 4.0192407288850760e+01 2.6645965430753158e+01 -7760 1 0.0 4.0981643469919774e+01 4.1995450339520914e+01 2.6101928697953955e+01 -7411 2 0.0 4.4720903142172439e+01 4.2044854915607104e+01 2.6823546433606982e+01 -7759 2 0.0 4.0912376713880434e+01 4.2688222164222893e+01 2.5365352732062824e+01 -2432 1 0.0 4.2005031607555779e+01 4.0651618631365388e+01 2.2423342481367428e+01 -2431 2 0.0 4.2635232584399020e+01 4.0998780599233129e+01 2.3078819522009990e+01 -7761 1 0.0 4.0261966504599137e+01 4.2481376049460749e+01 2.4615309114747756e+01 -7413 1 0.0 4.4349899734864479e+01 4.2809954962028307e+01 2.6400492095475769e+01 -7412 1 0.0 4.5162573312545192e+01 4.1575437110699987e+01 2.6041551716180777e+01 -1146 1 0.0 3.9625533030775770e+01 4.1428440472413399e+01 2.2825478357809452e+01 -1219 2 0.0 4.2734100008211826e+01 3.9222119808129989e+01 2.5564395455146265e+01 -815 1 0.0 3.9855025181386566e+01 4.0525506611497519e+01 3.1824759592598998e+01 -5523 1 0.0 4.1697470739413667e+01 3.9450889784135562e+01 2.8467626679905145e+01 -3693 1 0.0 4.4588532946579200e+01 3.9272499223449010e+01 3.0588542908464945e+01 -1091 1 0.0 4.5168389410139035e+01 4.3034115872369796e+01 3.0300897828596188e+01 -5534 1 0.0 4.1189395341910291e+01 3.9174657511167744e+01 3.0738660773011333e+01 -835 2 0.0 4.2949783647105207e+01 4.1692937861576489e+01 3.5754120273087366e+01 -836 1 0.0 4.3665545853900362e+01 4.1215160725069481e+01 3.6228841909819977e+01 -7776 1 0.0 4.4474195003683114e+01 3.9228970667158926e+01 3.7285850869150423e+01 -5679 1 0.0 4.2409323108300306e+01 4.0456922627841621e+01 3.4394309621008006e+01 -5678 1 0.0 4.1771577094677603e+01 3.9559436314505838e+01 3.3179640933117142e+01 -837 1 0.0 4.3519046473528462e+01 4.2404176579406737e+01 3.5326983205462525e+01 -5677 2 0.0 4.2107826355050221e+01 3.9560482709251609e+01 3.4148359629172262e+01 -7666 2 0.0 4.2038010029861113e+01 4.2547908347891834e+01 3.8338704635097827e+01 -7774 2 0.0 4.5165337917436190e+01 3.9684965955242738e+01 3.6672499273820691e+01 -7667 1 0.0 4.2010045753737714e+01 4.2352215754258971e+01 3.7367858856071649e+01 -7668 1 0.0 4.2942991119644716e+01 4.2656921073508634e+01 3.8708143628635028e+01 -7775 1 0.0 4.4888648240333623e+01 3.9413710898623869e+01 3.5780993584513354e+01 -1534 2 0.0 4.1496660440054832e+01 4.1386541568198346e+01 4.1333704385092517e+01 -280 2 0.0 4.3380760965091163e+01 4.2292015907691756e+01 4.3435751170658307e+01 -1536 1 0.0 4.1665178400686202e+01 4.1512960545156268e+01 4.0374996119125470e+01 -659 1 0.0 4.1798322530878757e+01 3.9820118270489431e+01 4.2353469136231041e+01 -282 1 0.0 4.2688931985628514e+01 4.2094593265260535e+01 4.2798855383311221e+01 -1535 1 0.0 4.0670542847672941e+01 4.1959646933754257e+01 4.1437288635338859e+01 -8383 2 0.0 4.5088229768654635e+01 4.2735578804232077e+01 3.9439072108684741e+01 -1437 1 0.0 4.5184608680373572e+01 4.0574249894519667e+01 4.0016065257920957e+01 -660 1 0.0 4.2430978581778568e+01 3.9163640902216812e+01 4.3648282716121301e+01 -8230 2 0.0 4.2014124208568823e+01 4.6502232891305056e+01 2.4676060450190218e+00 -994 2 0.0 4.3928070671325074e+01 4.6975382266607838e+01 6.6901726423335517e-01 -8231 1 0.0 4.2896174320017728e+01 4.6628722067826537e+01 2.1054728003122150e+00 -2435 1 0.0 4.1495457701232930e+01 4.6198781509906020e+01 4.3476136984191331e+00 -996 1 0.0 4.4562897040781529e+01 4.6258101046481912e+01 6.8696240047353530e-01 -3202 2 0.0 4.0985231998547398e+01 4.3734450306592358e+01 2.4386725998786436e+00 -3203 1 0.0 4.1151487667078378e+01 4.4738134490722231e+01 2.4420888410283594e+00 -5960 1 0.0 3.9758408026308921e+01 4.3321632017630670e+01 1.2273446468309495e+00 -2434 2 0.0 4.1168818883151559e+01 4.5792161393087071e+01 5.2153416393599299e+00 -3204 1 0.0 4.0751136660918966e+01 4.3572763092122457e+01 3.3483515644105450e+00 -3343 2 0.0 3.9688109510235677e+01 4.6952255867709276e+01 7.2218206659236381e+00 -2436 1 0.0 4.0660226860831536e+01 4.6451364006195995e+01 5.7683183413208967e+00 -2686 2 0.0 4.4763420390428323e+01 4.5863964136931628e+01 9.3650602150182038e+00 -7783 2 0.0 4.3639742741004810e+01 4.5802716602043198e+01 6.5339519644009298e+00 -7784 1 0.0 4.3767633129204604e+01 4.5795491178428875e+01 7.4842686566849217e+00 -7785 1 0.0 4.2684844602859684e+01 4.5674836253524383e+01 6.2603590631980017e+00 -2688 1 0.0 4.4803291221385948e+01 4.6452464620139587e+01 1.0136172837381338e+01 -387 1 0.0 4.3008113532371993e+01 4.3543882480333487e+01 8.4897473625875168e+00 -2687 1 0.0 4.5208826912760181e+01 4.5021137751506885e+01 9.6250753620051874e+00 -7586 1 0.0 4.5167681011038582e+01 4.5194668089479165e+01 5.6565790557503473e+00 -1471 2 0.0 3.9853626608671021e+01 4.3235833742972474e+01 1.0729635380682716e+01 -1473 1 0.0 4.0479945155310546e+01 4.3353865455763568e+01 9.9727952896954157e+00 -2593 2 0.0 4.2372057781747834e+01 4.5833379623250515e+01 1.4393176626604800e+01 -1101 1 0.0 4.3792408676016116e+01 4.6499592566448804e+01 1.5302371959991220e+01 -3143 1 0.0 4.1112853547040942e+01 4.3559903340949091e+01 1.2182879138272840e+01 -2594 1 0.0 4.2516076398284675e+01 4.6648636709608525e+01 1.3895759175163377e+01 -3144 1 0.0 4.2612574912434567e+01 4.3282266144007451e+01 1.2175841374871176e+01 -2460 1 0.0 4.1231541886948364e+01 4.5814791819668521e+01 1.5792538791461276e+01 -2595 1 0.0 4.2425428295151477e+01 4.5056349298494418e+01 1.3784195132298334e+01 -3142 2 0.0 4.1892135770814164e+01 4.3494220836567621e+01 1.2760584013915837e+01 -1099 2 0.0 4.4596530709460509e+01 4.7010557310998145e+01 1.5499606108095179e+01 -2459 1 0.0 4.0448937834419546e+01 4.4942412942760164e+01 1.6717995721765472e+01 -5471 1 0.0 4.1715542495727746e+01 4.6742526512339282e+01 1.8486128035187651e+01 -2941 2 0.0 4.3246590329706322e+01 4.5776698788171501e+01 2.1715907093408390e+01 -1541 1 0.0 4.1654497917870827e+01 4.4024697901394262e+01 2.0234878440017702e+01 -4105 2 0.0 4.4155742780792771e+01 4.3239203695517375e+01 2.1502463394888689e+01 -2458 2 0.0 4.0806387336184763e+01 4.5855478455212541e+01 1.6643101246398256e+01 -2943 1 0.0 4.2578387051716355e+01 4.5970142675343979e+01 2.1080797931440163e+01 -4107 1 0.0 4.3630529756405899e+01 4.4033697703765775e+01 2.1685525183454512e+01 -1540 2 0.0 4.1703964750901939e+01 4.3465723560117802e+01 1.9467564428379202e+01 -1542 1 0.0 4.0940225200481805e+01 4.3706897782854391e+01 1.8912981709773820e+01 -8158 2 0.0 3.9870563763853141e+01 4.3229156739817519e+01 1.6884125220772038e+01 -230 1 0.0 4.2529792609713674e+01 4.3589155847529092e+01 2.5062567194550653e+01 -2326 2 0.0 3.9618468048408729e+01 4.4999620302841720e+01 2.6416892374318312e+01 -2942 1 0.0 4.3166057499689046e+01 4.6326034872900472e+01 2.2516034795900257e+01 -231 1 0.0 4.3495999533189661e+01 4.4804228340936127e+01 2.4676420175320811e+01 -229 2 0.0 4.3391521044911549e+01 4.3842569679905417e+01 2.4738982819858759e+01 -1906 2 0.0 4.3600585638886713e+01 4.6768515797039996e+01 2.4347186947358114e+01 -2328 1 0.0 4.0163202946587148e+01 4.4247825131477050e+01 2.6096970411289441e+01 -1174 2 0.0 4.1013696079096164e+01 4.6563918918111845e+01 2.8452903969338809e+01 -8418 1 0.0 4.1126332447546666e+01 4.4942859324287632e+01 3.2025770959372764e+01 -42 1 0.0 4.4108044028645175e+01 4.6449752046224624e+01 2.9125632994072205e+01 -1175 1 0.0 4.1929229414717717e+01 4.6249887133521376e+01 2.8753111356255488e+01 -40 2 0.0 4.3696579513487535e+01 4.5616020806510889e+01 2.8735361624281076e+01 -1090 2 0.0 4.4739925884755095e+01 4.3768947854277044e+01 3.0836049287518446e+01 -41 1 0.0 4.3722419113925284e+01 4.5003094932068308e+01 2.9471251997314798e+01 -8416 2 0.0 4.1832078923018990e+01 4.5631737577923175e+01 3.2276239429467296e+01 -6510 1 0.0 4.4044996145865696e+01 4.3431126659208395e+01 3.2749930978474566e+01 -1176 1 0.0 4.0654207603632202e+01 4.6022039540695054e+01 2.7749958364995372e+01 -8417 1 0.0 4.2284173891705656e+01 4.4977014886809329e+01 3.2843263011802165e+01 -6336 1 0.0 3.9729146697709510e+01 4.4308625210804188e+01 3.0220590504593225e+01 -2340 1 0.0 4.1346783618227541e+01 4.6777038426222603e+01 3.6469822523323032e+01 -3814 2 0.0 4.0560779753136956e+01 4.4784729465911603e+01 3.7002241834675360e+01 -6508 2 0.0 4.3836221903234843e+01 4.3765026500008048e+01 3.3655321665799320e+01 -3816 1 0.0 3.9639729636307194e+01 4.4548195938054057e+01 3.7229289930474906e+01 -3815 1 0.0 4.0994050413928392e+01 4.4413500703537906e+01 3.7864180163647703e+01 -6509 1 0.0 4.4243047210179036e+01 4.4654068870094555e+01 3.3788541478061816e+01 -1376 1 0.0 4.0144199551585587e+01 4.3736454883662716e+01 3.5413553656650265e+01 -3354 1 0.0 4.1985631755129468e+01 4.6607131654066166e+01 3.8678287956213751e+01 -1377 1 0.0 3.9782597933575552e+01 4.3216961297168794e+01 3.4031226263489771e+01 -1967 1 0.0 4.0584243228493506e+01 4.6447580548484012e+01 3.4044763502751096e+01 -8050 2 0.0 4.4560134905569072e+01 4.6585865414120363e+01 3.4801476219604581e+01 -2339 1 0.0 4.2930773702215191e+01 4.6742545890880052e+01 3.6442926769556962e+01 -8051 1 0.0 4.5114746196397853e+01 4.6834763472704935e+01 3.5576899363922749e+01 -4994 1 0.0 4.0712875925145283e+01 4.4668820292357843e+01 4.0866563107312174e+01 -5895 1 0.0 4.3467838722449606e+01 4.5419596745999357e+01 4.2298358626341255e+01 -2047 2 0.0 4.4941156332889051e+01 4.6932623243266633e+01 3.9371658979320259e+01 -4995 1 0.0 3.9627579046253281e+01 4.3771500875731817e+01 4.1552821432789571e+01 -4993 2 0.0 3.9932184398360832e+01 4.4133081430775832e+01 4.0754163784552361e+01 -2048 1 0.0 4.4046286248125298e+01 4.6477049310561668e+01 3.9400377622437077e+01 -5893 2 0.0 4.2686243974084697e+01 4.4952083466914196e+01 4.2585000568188121e+01 -5894 1 0.0 4.2456686358729918e+01 4.5399321114893638e+01 4.3406243980421877e+01 -3352 2 0.0 4.1867104676303839e+01 4.6354828475866690e+01 3.9593562855153436e+01 -281 1 0.0 4.3437425314088856e+01 4.3234957348816671e+01 4.3343448084124091e+01 -8385 1 0.0 4.5126886964992288e+01 4.3529112477073923e+01 3.9995987204006184e+01 diff --git a/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/other-input-data/input.data-36-angs b/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/other-input-data/input.data-36-angs deleted file mode 100644 index 6883dcb932..0000000000 --- a/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/other-input-data/input.data-36-angs +++ /dev/null @@ -1,40 +0,0 @@ -begin -atom 0.544077 -3.475781 -2.618007 O 0.0 0.0 0.0 0.0 0.0 -atom 1.081703 -3.556415 -1.778688 H 0.0 0.0 0.0 0.0 0.0 -atom 1.083753 -3.004392 -3.315533 H 0.0 0.0 0.0 0.0 0.0 -atom -1.191307 2.646627 1.223969 O 0.0 0.0 0.0 0.0 0.0 -atom -1.724920 2.459640 0.399170 H 0.0 0.0 0.0 0.0 0.0 -atom -0.719194 3.522487 1.124081 H 0.0 0.0 0.0 0.0 0.0 -atom -2.931925 1.598787 -3.456225 O 0.0 0.0 0.0 0.0 0.0 -atom -2.428998 1.041042 2.997688 H 0.0 0.0 0.0 0.0 0.0 -atom -3.038337 1.089462 -2.602255 H 0.0 0.0 0.0 0.0 0.0 -atom -2.947261 -1.617169 -1.266127 O 0.0 0.0 0.0 0.0 0.0 -atom -2.241175 -2.258399 -0.965683 H 0.0 0.0 0.0 0.0 0.0 -atom -2.823269 -1.416117 -2.237829 H 0.0 0.0 0.0 0.0 0.0 -atom 2.058883 -2.737490 0.983363 O 0.0 0.0 0.0 0.0 0.0 -atom 1.934859 -3.121965 0.068597 H 0.0 0.0 0.0 0.0 0.0 -atom 2.139471 -3.479642 1.648732 H 0.0 0.0 0.0 0.0 0.0 -atom 2.533993 -0.743316 3.466309 O 0.0 0.0 0.0 0.0 0.0 -atom 2.483157 0.058869 2.871402 H 0.0 0.0 0.0 0.0 0.0 -atom 2.962327 -0.488699 -2.780889 H 0.0 0.0 0.0 0.0 0.0 -atom 2.592498 1.794439 -0.178947 O 0.0 0.0 0.0 0.0 0.0 -atom 2.122268 1.276868 -0.893792 H 0.0 0.0 0.0 0.0 0.0 -atom 1.918028 2.261622 0.392743 H 0.0 0.0 0.0 0.0 0.0 -atom -1.135168 -0.397887 2.351273 O 0.0 0.0 0.0 0.0 0.0 -atom -1.102596 -0.145078 3.318241 H 0.0 0.0 0.0 0.0 0.0 -atom -0.237429 -0.731470 2.063547 H 0.0 0.0 0.0 0.0 0.0 -atom -0.359413 0.081378 -1.756088 O 0.0 0.0 0.0 0.0 0.0 -atom -1.161017 0.672602 -1.844886 H 0.0 0.0 0.0 0.0 0.0 -atom 0.447276 0.640221 -1.563866 H 0.0 0.0 0.0 0.0 0.0 -atom -2.457273 -2.790500 3.260410 O 0.0 0.0 0.0 0.0 0.0 -atom -3.151585 -3.426150 -3.516333 H 0.0 0.0 0.0 0.0 0.0 -atom -2.501820 -1.939593 -3.330369 H 0.0 0.0 0.0 0.0 0.0 -atom 1.659226 1.974005 2.566723 O 0.0 0.0 0.0 0.0 0.0 -atom 1.365996 1.154625 2.074144 H 0.0 0.0 0.0 0.0 0.0 -atom 2.578998 2.230303 2.269518 H 0.0 0.0 0.0 0.0 0.0 -atom -0.395367 -2.086709 -0.067560 O 0.0 0.0 0.0 0.0 0.0 -atom -0.713219 -2.709677 0.647199 H 0.0 0.0 0.0 0.0 0.0 -atom -1.068895 -1.359421 -0.199518 H 0.0 0.0 0.0 0.0 0.0 -energy 0.0 -charge 0.0 -end diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/AlAuMgO.data b/examples/interface-LAMMPS/AlAuMgO_4G/AlAuMgO.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/AlAuMgO.data rename to examples/interface-LAMMPS/AlAuMgO_4G/AlAuMgO.data diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/AlAuMgO.data-n2p2 b/examples/interface-LAMMPS/AlAuMgO_4G/AlAuMgO.data-n2p2 similarity index 100% rename from examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/AlAuMgO.data-n2p2 rename to examples/interface-LAMMPS/AlAuMgO_4G/AlAuMgO.data-n2p2 diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/hardness.008.data b/examples/interface-LAMMPS/AlAuMgO_4G/hdnnp-data/hardness.008.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/hardness.008.data rename to examples/interface-LAMMPS/AlAuMgO_4G/hdnnp-data/hardness.008.data diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/hardness.012.data b/examples/interface-LAMMPS/AlAuMgO_4G/hdnnp-data/hardness.012.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/hardness.012.data rename to examples/interface-LAMMPS/AlAuMgO_4G/hdnnp-data/hardness.012.data diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/hardness.013.data b/examples/interface-LAMMPS/AlAuMgO_4G/hdnnp-data/hardness.013.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/hardness.013.data rename to examples/interface-LAMMPS/AlAuMgO_4G/hdnnp-data/hardness.013.data diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/hardness.079.data b/examples/interface-LAMMPS/AlAuMgO_4G/hdnnp-data/hardness.079.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/hardness.079.data rename to examples/interface-LAMMPS/AlAuMgO_4G/hdnnp-data/hardness.079.data diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/input.nn b/examples/interface-LAMMPS/AlAuMgO_4G/hdnnp-data/input.nn similarity index 100% rename from examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/input.nn rename to examples/interface-LAMMPS/AlAuMgO_4G/hdnnp-data/input.nn diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/scaling.data b/examples/interface-LAMMPS/AlAuMgO_4G/hdnnp-data/scaling.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/scaling.data rename to examples/interface-LAMMPS/AlAuMgO_4G/hdnnp-data/scaling.data diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/weights.008.data b/examples/interface-LAMMPS/AlAuMgO_4G/hdnnp-data/weights.008.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/weights.008.data rename to examples/interface-LAMMPS/AlAuMgO_4G/hdnnp-data/weights.008.data diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/weights.012.data b/examples/interface-LAMMPS/AlAuMgO_4G/hdnnp-data/weights.012.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/weights.012.data rename to examples/interface-LAMMPS/AlAuMgO_4G/hdnnp-data/weights.012.data diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/weights.013.data b/examples/interface-LAMMPS/AlAuMgO_4G/hdnnp-data/weights.013.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/weights.013.data rename to examples/interface-LAMMPS/AlAuMgO_4G/hdnnp-data/weights.013.data diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/weights.079.data b/examples/interface-LAMMPS/AlAuMgO_4G/hdnnp-data/weights.079.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/weights.079.data rename to examples/interface-LAMMPS/AlAuMgO_4G/hdnnp-data/weights.079.data diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/weightse.008.data b/examples/interface-LAMMPS/AlAuMgO_4G/hdnnp-data/weightse.008.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/weightse.008.data rename to examples/interface-LAMMPS/AlAuMgO_4G/hdnnp-data/weightse.008.data diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/weightse.012.data b/examples/interface-LAMMPS/AlAuMgO_4G/hdnnp-data/weightse.012.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/weightse.012.data rename to examples/interface-LAMMPS/AlAuMgO_4G/hdnnp-data/weightse.012.data diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/weightse.013.data b/examples/interface-LAMMPS/AlAuMgO_4G/hdnnp-data/weightse.013.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/weightse.013.data rename to examples/interface-LAMMPS/AlAuMgO_4G/hdnnp-data/weightse.013.data diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/weightse.079.data b/examples/interface-LAMMPS/AlAuMgO_4G/hdnnp-data/weightse.079.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/nnp-data/weightse.079.data rename to examples/interface-LAMMPS/AlAuMgO_4G/hdnnp-data/weightse.079.data diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/input.data b/examples/interface-LAMMPS/AlAuMgO_4G/input.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/input.data rename to examples/interface-LAMMPS/AlAuMgO_4G/input.data diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/input.data.q b/examples/interface-LAMMPS/AlAuMgO_4G/input.data.q similarity index 100% rename from examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/input.data.q rename to examples/interface-LAMMPS/AlAuMgO_4G/input.data.q diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/md-external.lmp b/examples/interface-LAMMPS/AlAuMgO_4G/md-external.lmp similarity index 100% rename from examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/md-external.lmp rename to examples/interface-LAMMPS/AlAuMgO_4G/md-external.lmp diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/md.lmp b/examples/interface-LAMMPS/AlAuMgO_4G/md.lmp similarity index 82% rename from examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/md.lmp rename to examples/interface-LAMMPS/AlAuMgO_4G/md.lmp index d74eeef4d4..87d0dca561 100644 --- a/examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/md.lmp +++ b/examples/interface-LAMMPS/AlAuMgO_4G/md.lmp @@ -12,9 +12,9 @@ variable cfgFile string "input.data" variable numSteps equal 0 variable dt equal 0.0005 # NN -#variable nnpCutoff equal 8.01 -variable nnpCutoff equal 8.00000001 -variable nnpDir string "nnp-data" +#variable hdnnpCutoff equal 8.01 +variable hdnnpCutoff equal 8.00000001 +variable hdnnpDir string "hdnnp-data" # Masses variable mass_O equal 15.9994 variable mass_Mg equal 24.305 @@ -38,13 +38,13 @@ velocity all create 300.0 12345 thermo 1 neighbor 0.0 bin -neigh_modify 10 +neigh_modify delay 10 # Seems this was the default previously (29Oct2020). ############################################################################### # NN ############################################################################### -pair_style hdnnp/4g dir ${nnpDir} showew yes showewsum 10 resetew no maxew 1000000 cflength 1.0 cfenergy 1.0 emap "1:O,2:Mg,3:Al,4:Au" -pair_coeff * * ${nnpCutoff} +pair_style hdnnp/4g dir ${hdnnpDir} showew yes showewsum 10 resetew no maxew 1000000 cflength 1.0 cfenergy 1.0 emap "1:O,2:Mg,3:Al,4:Au" +pair_coeff * * ${hdnnpCutoff} kspace_style hdnnp ewald 1.0e-6 fix 1 all hdnnp 1 1.0e-7 1.0e-1 1.0e-1 100 nnp nnp 1 diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/hardness.008.data b/examples/interface-LAMMPS/AlAuMgO_4G/nnp-predict/hardness.008.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/hardness.008.data rename to examples/interface-LAMMPS/AlAuMgO_4G/nnp-predict/hardness.008.data diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/hardness.012.data b/examples/interface-LAMMPS/AlAuMgO_4G/nnp-predict/hardness.012.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/hardness.012.data rename to examples/interface-LAMMPS/AlAuMgO_4G/nnp-predict/hardness.012.data diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/hardness.013.data b/examples/interface-LAMMPS/AlAuMgO_4G/nnp-predict/hardness.013.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/hardness.013.data rename to examples/interface-LAMMPS/AlAuMgO_4G/nnp-predict/hardness.013.data diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/hardness.079.data b/examples/interface-LAMMPS/AlAuMgO_4G/nnp-predict/hardness.079.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/hardness.079.data rename to examples/interface-LAMMPS/AlAuMgO_4G/nnp-predict/hardness.079.data diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/input.data b/examples/interface-LAMMPS/AlAuMgO_4G/nnp-predict/input.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/input.data rename to examples/interface-LAMMPS/AlAuMgO_4G/nnp-predict/input.data diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/input.data-2 b/examples/interface-LAMMPS/AlAuMgO_4G/nnp-predict/input.data-2 similarity index 100% rename from examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/input.data-2 rename to examples/interface-LAMMPS/AlAuMgO_4G/nnp-predict/input.data-2 diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/input.nn b/examples/interface-LAMMPS/AlAuMgO_4G/nnp-predict/input.nn similarity index 100% rename from examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/input.nn rename to examples/interface-LAMMPS/AlAuMgO_4G/nnp-predict/input.nn diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/scaling.data b/examples/interface-LAMMPS/AlAuMgO_4G/nnp-predict/scaling.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/scaling.data rename to examples/interface-LAMMPS/AlAuMgO_4G/nnp-predict/scaling.data diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/weights.008.data b/examples/interface-LAMMPS/AlAuMgO_4G/nnp-predict/weights.008.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/weights.008.data rename to examples/interface-LAMMPS/AlAuMgO_4G/nnp-predict/weights.008.data diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/weights.012.data b/examples/interface-LAMMPS/AlAuMgO_4G/nnp-predict/weights.012.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/weights.012.data rename to examples/interface-LAMMPS/AlAuMgO_4G/nnp-predict/weights.012.data diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/weights.013.data b/examples/interface-LAMMPS/AlAuMgO_4G/nnp-predict/weights.013.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/weights.013.data rename to examples/interface-LAMMPS/AlAuMgO_4G/nnp-predict/weights.013.data diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/weights.079.data b/examples/interface-LAMMPS/AlAuMgO_4G/nnp-predict/weights.079.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/weights.079.data rename to examples/interface-LAMMPS/AlAuMgO_4G/nnp-predict/weights.079.data diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/weightse.008.data b/examples/interface-LAMMPS/AlAuMgO_4G/nnp-predict/weightse.008.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/weightse.008.data rename to examples/interface-LAMMPS/AlAuMgO_4G/nnp-predict/weightse.008.data diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/weightse.012.data b/examples/interface-LAMMPS/AlAuMgO_4G/nnp-predict/weightse.012.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/weightse.012.data rename to examples/interface-LAMMPS/AlAuMgO_4G/nnp-predict/weightse.012.data diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/weightse.013.data b/examples/interface-LAMMPS/AlAuMgO_4G/nnp-predict/weightse.013.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/weightse.013.data rename to examples/interface-LAMMPS/AlAuMgO_4G/nnp-predict/weightse.013.data diff --git a/examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/weightse.079.data b/examples/interface-LAMMPS/AlAuMgO_4G/nnp-predict/weightse.079.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/AlAuMgO/nnp-predict/weightse.079.data rename to examples/interface-LAMMPS/AlAuMgO_4G/nnp-predict/weightse.079.data diff --git a/examples/interface-LAMMPS/4G-examples/water-test/correct-input-data/input.data-h2o-192 b/examples/interface-LAMMPS/H2O_4G/correct-input-data/input.data-h2o-192 similarity index 100% rename from examples/interface-LAMMPS/4G-examples/water-test/correct-input-data/input.data-h2o-192 rename to examples/interface-LAMMPS/H2O_4G/correct-input-data/input.data-h2o-192 diff --git a/examples/interface-LAMMPS/4G-examples/water-test/correct-input-data/input.data-h2o-36 b/examples/interface-LAMMPS/H2O_4G/correct-input-data/input.data-h2o-36 similarity index 100% rename from examples/interface-LAMMPS/4G-examples/water-test/correct-input-data/input.data-h2o-36 rename to examples/interface-LAMMPS/H2O_4G/correct-input-data/input.data-h2o-36 diff --git a/examples/interface-LAMMPS/4G-examples/water-test/correct-input-data/input.data-h2o-768 b/examples/interface-LAMMPS/H2O_4G/correct-input-data/input.data-h2o-768 similarity index 100% rename from examples/interface-LAMMPS/4G-examples/water-test/correct-input-data/input.data-h2o-768 rename to examples/interface-LAMMPS/H2O_4G/correct-input-data/input.data-h2o-768 diff --git a/examples/interface-LAMMPS/4G-examples/water-test/correct-input-data/water.data-h2o-192 b/examples/interface-LAMMPS/H2O_4G/correct-input-data/water.data-h2o-192 similarity index 100% rename from examples/interface-LAMMPS/4G-examples/water-test/correct-input-data/water.data-h2o-192 rename to examples/interface-LAMMPS/H2O_4G/correct-input-data/water.data-h2o-192 diff --git a/examples/interface-LAMMPS/4G-examples/water-test/correct-input-data/water.data-h2o-36 b/examples/interface-LAMMPS/H2O_4G/correct-input-data/water.data-h2o-36 similarity index 100% rename from examples/interface-LAMMPS/4G-examples/water-test/correct-input-data/water.data-h2o-36 rename to examples/interface-LAMMPS/H2O_4G/correct-input-data/water.data-h2o-36 diff --git a/examples/interface-LAMMPS/4G-examples/water-test/correct-input-data/water.data-h2o-768 b/examples/interface-LAMMPS/H2O_4G/correct-input-data/water.data-h2o-768 similarity index 100% rename from examples/interface-LAMMPS/4G-examples/water-test/correct-input-data/water.data-h2o-768 rename to examples/interface-LAMMPS/H2O_4G/correct-input-data/water.data-h2o-768 diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/nnp-data/hardness.001.data b/examples/interface-LAMMPS/H2O_4G/hdnnp-data/hardness.001.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/nnp-data/hardness.001.data rename to examples/interface-LAMMPS/H2O_4G/hdnnp-data/hardness.001.data diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/nnp-data/hardness.008.data b/examples/interface-LAMMPS/H2O_4G/hdnnp-data/hardness.008.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/nnp-data/hardness.008.data rename to examples/interface-LAMMPS/H2O_4G/hdnnp-data/hardness.008.data diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/nnp-data/input.nn b/examples/interface-LAMMPS/H2O_4G/hdnnp-data/input.nn similarity index 100% rename from examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/nnp-data/input.nn rename to examples/interface-LAMMPS/H2O_4G/hdnnp-data/input.nn diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/nnp-data/scaling.data b/examples/interface-LAMMPS/H2O_4G/hdnnp-data/scaling.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/nnp-data/scaling.data rename to examples/interface-LAMMPS/H2O_4G/hdnnp-data/scaling.data diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/nnp-data/weights.001.data b/examples/interface-LAMMPS/H2O_4G/hdnnp-data/weights.001.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/nnp-data/weights.001.data rename to examples/interface-LAMMPS/H2O_4G/hdnnp-data/weights.001.data diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/nnp-data/weights.008.data b/examples/interface-LAMMPS/H2O_4G/hdnnp-data/weights.008.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/nnp-data/weights.008.data rename to examples/interface-LAMMPS/H2O_4G/hdnnp-data/weights.008.data diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/nnp-data/weightse.001.data b/examples/interface-LAMMPS/H2O_4G/hdnnp-data/weightse.001.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/nnp-data/weightse.001.data rename to examples/interface-LAMMPS/H2O_4G/hdnnp-data/weightse.001.data diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/nnp-data/weightse.008.data b/examples/interface-LAMMPS/H2O_4G/hdnnp-data/weightse.008.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/nnp-data/weightse.008.data rename to examples/interface-LAMMPS/H2O_4G/hdnnp-data/weightse.008.data diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/md.lmp b/examples/interface-LAMMPS/H2O_4G/md.lmp similarity index 85% rename from examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/md.lmp rename to examples/interface-LAMMPS/H2O_4G/md.lmp index e20a4aee88..66a05c3979 100644 --- a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/md.lmp +++ b/examples/interface-LAMMPS/H2O_4G/md.lmp @@ -12,9 +12,9 @@ variable cfgFile string "water.data" variable numSteps equal 10 variable dt equal 0.0005 # NN -#variable nnpCutoff equal 4.238709440998 #8.01 -variable nnpCutoff equal 4.23341767420363 #8.00000001 -variable nnpDir string "nnp-data" +#variable hdnnpCutoff equal 4.238709440998 #8.01 +variable hdnnpCutoff equal 4.23341767420363 #8.00000001 +variable hdnnpDir string "hdnnp-data" # Masses variable mass_H equal 1.00794 variable mass_O equal 15.9994 @@ -44,8 +44,8 @@ neigh_modify delay 10 # Seems this was the default previously (29Oct2020). ############################################################################### # NN ############################################################################### -pair_style hdnnp/4g dir ${nnpDir} showew no showewsum 10 resetew no maxew 1000000 cflength ${c1} cfenergy ${c2} emap "1:H,2:O" -pair_coeff * * ${nnpCutoff} +pair_style hdnnp/4g dir ${hdnnpDir} showew no showewsum 10 resetew no maxew 1000000 cflength ${c1} cfenergy ${c2} emap "1:H,2:O" +pair_coeff * * ${hdnnpCutoff} kspace_style hdnnp ewald 1.0e-6 #fix 1 all hdnnp 1 1.0e-5 1.0e-4 1.0e-2 100 nnp fix 1 all hdnnp 1 1.0e-7 1.0e-1 1.0e-1 100 nnp nnp 1 # No clue whether this is the right flag at the end. diff --git a/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/hardness.001.data b/examples/interface-LAMMPS/H2O_4G/nnp-predict/hardness.001.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/hardness.001.data rename to examples/interface-LAMMPS/H2O_4G/nnp-predict/hardness.001.data diff --git a/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/hardness.008.data b/examples/interface-LAMMPS/H2O_4G/nnp-predict/hardness.008.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/hardness.008.data rename to examples/interface-LAMMPS/H2O_4G/nnp-predict/hardness.008.data diff --git a/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/input.data b/examples/interface-LAMMPS/H2O_4G/nnp-predict/input.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/input.data rename to examples/interface-LAMMPS/H2O_4G/nnp-predict/input.data diff --git a/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/input.nn b/examples/interface-LAMMPS/H2O_4G/nnp-predict/input.nn similarity index 100% rename from examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/input.nn rename to examples/interface-LAMMPS/H2O_4G/nnp-predict/input.nn diff --git a/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/other-input-data/input.data-1np b/examples/interface-LAMMPS/H2O_4G/nnp-predict/other-input-data/input.data-1np similarity index 100% rename from examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/other-input-data/input.data-1np rename to examples/interface-LAMMPS/H2O_4G/nnp-predict/other-input-data/input.data-1np diff --git a/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/other-input-data/input.data-1p b/examples/interface-LAMMPS/H2O_4G/nnp-predict/other-input-data/input.data-1p similarity index 100% rename from examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/other-input-data/input.data-1p rename to examples/interface-LAMMPS/H2O_4G/nnp-predict/other-input-data/input.data-1p diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/input.data-36-angs b/examples/interface-LAMMPS/H2O_4G/nnp-predict/other-input-data/input.data-36-angs similarity index 100% rename from examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/other-data/input.data-36-angs rename to examples/interface-LAMMPS/H2O_4G/nnp-predict/other-input-data/input.data-36-angs diff --git a/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/other-input-data/input.data-36p b/examples/interface-LAMMPS/H2O_4G/nnp-predict/other-input-data/input.data-36p similarity index 100% rename from examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/other-input-data/input.data-36p rename to examples/interface-LAMMPS/H2O_4G/nnp-predict/other-input-data/input.data-36p diff --git a/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/other-input-data/input.data-36s b/examples/interface-LAMMPS/H2O_4G/nnp-predict/other-input-data/input.data-36s similarity index 100% rename from examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/other-input-data/input.data-36s rename to examples/interface-LAMMPS/H2O_4G/nnp-predict/other-input-data/input.data-36s diff --git a/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/other-input-data/input.data-angs-p b/examples/interface-LAMMPS/H2O_4G/nnp-predict/other-input-data/input.data-angs-p similarity index 100% rename from examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/other-input-data/input.data-angs-p rename to examples/interface-LAMMPS/H2O_4G/nnp-predict/other-input-data/input.data-angs-p diff --git a/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/other-input-data/input.data-h2o-192-neg b/examples/interface-LAMMPS/H2O_4G/nnp-predict/other-input-data/input.data-h2o-192-neg similarity index 100% rename from examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/other-input-data/input.data-h2o-192-neg rename to examples/interface-LAMMPS/H2O_4G/nnp-predict/other-input-data/input.data-h2o-192-neg diff --git a/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/other-input-data/input.data-h2o-36-neg b/examples/interface-LAMMPS/H2O_4G/nnp-predict/other-input-data/input.data-h2o-36-neg similarity index 100% rename from examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/other-input-data/input.data-h2o-36-neg rename to examples/interface-LAMMPS/H2O_4G/nnp-predict/other-input-data/input.data-h2o-36-neg diff --git a/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/other-input-data/input.data-h2o-768-neg b/examples/interface-LAMMPS/H2O_4G/nnp-predict/other-input-data/input.data-h2o-768-neg similarity index 100% rename from examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/other-input-data/input.data-h2o-768-neg rename to examples/interface-LAMMPS/H2O_4G/nnp-predict/other-input-data/input.data-h2o-768-neg diff --git a/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/scaling.data b/examples/interface-LAMMPS/H2O_4G/nnp-predict/scaling.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/scaling.data rename to examples/interface-LAMMPS/H2O_4G/nnp-predict/scaling.data diff --git a/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/weights.001.data b/examples/interface-LAMMPS/H2O_4G/nnp-predict/weights.001.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/weights.001.data rename to examples/interface-LAMMPS/H2O_4G/nnp-predict/weights.001.data diff --git a/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/weights.008.data b/examples/interface-LAMMPS/H2O_4G/nnp-predict/weights.008.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/weights.008.data rename to examples/interface-LAMMPS/H2O_4G/nnp-predict/weights.008.data diff --git a/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/weightse.001.data b/examples/interface-LAMMPS/H2O_4G/nnp-predict/weightse.001.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/weightse.001.data rename to examples/interface-LAMMPS/H2O_4G/nnp-predict/weightse.001.data diff --git a/examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/weightse.008.data b/examples/interface-LAMMPS/H2O_4G/nnp-predict/weightse.008.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/water-test/nnp-predict/weightse.008.data rename to examples/interface-LAMMPS/H2O_4G/nnp-predict/weightse.008.data diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/water.data b/examples/interface-LAMMPS/H2O_4G/water.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/water.data rename to examples/interface-LAMMPS/H2O_4G/water.data diff --git a/examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/water.data.q b/examples/interface-LAMMPS/H2O_4G/water.data.q similarity index 100% rename from examples/interface-LAMMPS/4G-examples/water-test/lammps-nnp/water.data.q rename to examples/interface-LAMMPS/H2O_4G/water.data.q diff --git a/examples/interface-LAMMPS/H2O_RPBE-D3/md.lmp b/examples/interface-LAMMPS/H2O_RPBE-D3/md.lmp index 4548c9c38b..565798f49b 100644 --- a/examples/interface-LAMMPS/H2O_RPBE-D3/md.lmp +++ b/examples/interface-LAMMPS/H2O_RPBE-D3/md.lmp @@ -33,8 +33,9 @@ thermo 1 ############################################################################### # HDNNP ############################################################################### -pair_style hdnnp/4g emap "1:H,2:O" dir ${hdnnpDir} showew no showewsum 5 resetew no maxew 100 cflength 1.8897261328 cfenergy 0.0367493254 -pair_coeff * * ${hdnnpCutoff} +#pair_style hdnnp/4g emap "1:H,2:O" dir ${hdnnpDir} showew no showewsum 5 resetew no maxew 100 cflength 1.8897261328 cfenergy 0.0367493254 +pair_style hdnnp ${hdnnpCutoff} dir ${hdnnpDir} showew no showewsum 5 resetew no maxew 100 cflength 1.8897261328 cfenergy 0.0367493254 +pair_coeff * * H O ############################################################################### # INTEGRATOR diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/carbon-chain.data b/examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain/lammps-nnp/carbon-chain.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/carbon-chain.data rename to examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain/lammps-nnp/carbon-chain.data diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/log.lammps b/examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain/lammps-nnp/log.lammps similarity index 100% rename from examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/log.lammps rename to examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain/lammps-nnp/log.lammps diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/md-external.lmp b/examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain/lammps-nnp/md-external.lmp similarity index 100% rename from examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/md-external.lmp rename to examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain/lammps-nnp/md-external.lmp diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/md.lmp b/examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain/lammps-nnp/md.lmp similarity index 100% rename from examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/md.lmp rename to examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain/lammps-nnp/md.lmp diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/nnp-data/hardness.001.data b/examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain/lammps-nnp/nnp-data/hardness.001.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/nnp-data/hardness.001.data rename to examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain/lammps-nnp/nnp-data/hardness.001.data diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/nnp-data/hardness.006.data b/examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain/lammps-nnp/nnp-data/hardness.006.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/nnp-data/hardness.006.data rename to examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain/lammps-nnp/nnp-data/hardness.006.data diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/nnp-data/input.nn b/examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain/lammps-nnp/nnp-data/input.nn similarity index 100% rename from examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/nnp-data/input.nn rename to examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain/lammps-nnp/nnp-data/input.nn diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/nnp-data/scaling.data b/examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain/lammps-nnp/nnp-data/scaling.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/nnp-data/scaling.data rename to examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain/lammps-nnp/nnp-data/scaling.data diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/nnp-data/weights.001.data b/examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain/lammps-nnp/nnp-data/weights.001.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/nnp-data/weights.001.data rename to examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain/lammps-nnp/nnp-data/weights.001.data diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/nnp-data/weights.006.data b/examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain/lammps-nnp/nnp-data/weights.006.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/nnp-data/weights.006.data rename to examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain/lammps-nnp/nnp-data/weights.006.data diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/nnp-data/weightse.001.data b/examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain/lammps-nnp/nnp-data/weightse.001.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/nnp-data/weightse.001.data rename to examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain/lammps-nnp/nnp-data/weightse.001.data diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/nnp-data/weightse.006.data b/examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain/lammps-nnp/nnp-data/weightse.006.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/carbon-chain/lammps-nnp/nnp-data/weightse.006.data rename to examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain/lammps-nnp/nnp-data/weightse.006.data diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain/nnp-predict/hardness.001.data b/examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain/nnp-predict/hardness.001.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/carbon-chain/nnp-predict/hardness.001.data rename to examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain/nnp-predict/hardness.001.data diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain/nnp-predict/hardness.006.data b/examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain/nnp-predict/hardness.006.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/carbon-chain/nnp-predict/hardness.006.data rename to examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain/nnp-predict/hardness.006.data diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain/nnp-predict/input.data b/examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain/nnp-predict/input.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/carbon-chain/nnp-predict/input.data rename to examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain/nnp-predict/input.data diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain/nnp-predict/input.nn b/examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain/nnp-predict/input.nn similarity index 100% rename from examples/interface-LAMMPS/4G-examples/carbon-chain/nnp-predict/input.nn rename to examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain/nnp-predict/input.nn diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain/nnp-predict/scaling.data b/examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain/nnp-predict/scaling.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/carbon-chain/nnp-predict/scaling.data rename to examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain/nnp-predict/scaling.data diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain/nnp-predict/weights.001.data b/examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain/nnp-predict/weights.001.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/carbon-chain/nnp-predict/weights.001.data rename to examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain/nnp-predict/weights.001.data diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain/nnp-predict/weights.006.data b/examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain/nnp-predict/weights.006.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/carbon-chain/nnp-predict/weights.006.data rename to examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain/nnp-predict/weights.006.data diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain/nnp-predict/weightse.001.data b/examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain/nnp-predict/weightse.001.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/carbon-chain/nnp-predict/weightse.001.data rename to examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain/nnp-predict/weightse.001.data diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain/nnp-predict/weightse.006.data b/examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain/nnp-predict/weightse.006.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/carbon-chain/nnp-predict/weightse.006.data rename to examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain/nnp-predict/weightse.006.data diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/carbon-chain.data b/examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/lammps-nnp/carbon-chain.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/carbon-chain.data rename to examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/lammps-nnp/carbon-chain.data diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/carbon-chain.data-eg b/examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/lammps-nnp/carbon-chain.data-eg similarity index 100% rename from examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/carbon-chain.data-eg rename to examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/lammps-nnp/carbon-chain.data-eg diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/carbon-chain.data-mod b/examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/lammps-nnp/carbon-chain.data-mod similarity index 100% rename from examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/carbon-chain.data-mod rename to examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/lammps-nnp/carbon-chain.data-mod diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/carbon-chain.data-n2p2 b/examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/lammps-nnp/carbon-chain.data-n2p2 similarity index 100% rename from examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/carbon-chain.data-n2p2 rename to examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/lammps-nnp/carbon-chain.data-n2p2 diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/carbon-chain.data-org b/examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/lammps-nnp/carbon-chain.data-org similarity index 100% rename from examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/carbon-chain.data-org rename to examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/lammps-nnp/carbon-chain.data-org diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/carbon-chain.data-q0 b/examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/lammps-nnp/carbon-chain.data-q0 similarity index 100% rename from examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/carbon-chain.data-q0 rename to examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/lammps-nnp/carbon-chain.data-q0 diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/carbon-chain.data-sameq b/examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/lammps-nnp/carbon-chain.data-sameq similarity index 100% rename from examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/carbon-chain.data-sameq rename to examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/lammps-nnp/carbon-chain.data-sameq diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/carbond-chain.data b/examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/lammps-nnp/carbond-chain.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/carbond-chain.data rename to examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/lammps-nnp/carbond-chain.data diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/debug.out b/examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/lammps-nnp/hdnnp-data/debug.out similarity index 100% rename from examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/debug.out rename to examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/lammps-nnp/hdnnp-data/debug.out diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/energy.out b/examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/lammps-nnp/hdnnp-data/energy.out similarity index 100% rename from examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/energy.out rename to examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/lammps-nnp/hdnnp-data/energy.out diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/external.out b/examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/lammps-nnp/hdnnp-data/external.out similarity index 100% rename from examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/external.out rename to examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/lammps-nnp/hdnnp-data/external.out diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/hardness.001.data b/examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/lammps-nnp/hdnnp-data/hardness.001.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/hardness.001.data rename to examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/lammps-nnp/hdnnp-data/hardness.001.data diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/hardness.006.data b/examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/lammps-nnp/hdnnp-data/hardness.006.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/hardness.006.data rename to examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/lammps-nnp/hdnnp-data/hardness.006.data diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/input.data b/examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/lammps-nnp/hdnnp-data/input.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/input.data rename to examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/lammps-nnp/hdnnp-data/input.data diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/input.data-org b/examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/lammps-nnp/hdnnp-data/input.data-org similarity index 100% rename from examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/input.data-org rename to examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/lammps-nnp/hdnnp-data/input.data-org diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/input.nn b/examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/lammps-nnp/hdnnp-data/input.nn similarity index 100% rename from examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/input.nn rename to examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/lammps-nnp/hdnnp-data/input.nn diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/nnatoms.out b/examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/lammps-nnp/hdnnp-data/nnatoms.out similarity index 100% rename from examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/nnatoms.out rename to examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/lammps-nnp/hdnnp-data/nnatoms.out diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/nnforces.out b/examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/lammps-nnp/hdnnp-data/nnforces.out similarity index 100% rename from examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/nnforces.out rename to examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/lammps-nnp/hdnnp-data/nnforces.out diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/nnp-predict.log b/examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/lammps-nnp/hdnnp-data/nnp-predict.log similarity index 100% rename from examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/nnp-predict.log rename to examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/lammps-nnp/hdnnp-data/nnp-predict.log diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/output.data b/examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/lammps-nnp/hdnnp-data/output.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/output.data rename to examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/lammps-nnp/hdnnp-data/output.data diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/scaling.data b/examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/lammps-nnp/hdnnp-data/scaling.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/scaling.data rename to examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/lammps-nnp/hdnnp-data/scaling.data diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/structure.out b/examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/lammps-nnp/hdnnp-data/structure.out similarity index 100% rename from examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/structure.out rename to examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/lammps-nnp/hdnnp-data/structure.out diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/weights.001.data b/examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/lammps-nnp/hdnnp-data/weights.001.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/weights.001.data rename to examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/lammps-nnp/hdnnp-data/weights.001.data diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/weights.006.data b/examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/lammps-nnp/hdnnp-data/weights.006.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/weights.006.data rename to examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/lammps-nnp/hdnnp-data/weights.006.data diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/weightse.001.data b/examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/lammps-nnp/hdnnp-data/weightse.001.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/weightse.001.data rename to examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/lammps-nnp/hdnnp-data/weightse.001.data diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/weightse.006.data b/examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/lammps-nnp/hdnnp-data/weightse.006.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/nnp-data/weightse.006.data rename to examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/lammps-nnp/hdnnp-data/weightse.006.data diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/md-external.lmp b/examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/lammps-nnp/md-external.lmp similarity index 100% rename from examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/md-external.lmp rename to examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/lammps-nnp/md-external.lmp diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/md.lmp b/examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/lammps-nnp/md.lmp similarity index 84% rename from examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/md.lmp rename to examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/lammps-nnp/md.lmp index 249967ca76..835d94378a 100644 --- a/examples/interface-LAMMPS/4G-examples/carbon-chain2/lammps-nnp/md.lmp +++ b/examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/lammps-nnp/md.lmp @@ -12,8 +12,8 @@ variable cfgFile string "carbon-chain.data" variable numSteps equal 0 variable dt equal 0.0005 # NN -variable nnpCutoff equal 8.01 -variable nnpDir string "nnp-data" +variable hdnnpCutoff equal 8.01 +variable hdnnpDir string "hdnnp-data" # Masses variable mass_H equal 1.00794 variable mass_C equal 12.0107 @@ -34,9 +34,9 @@ thermo 1 ############################################################################### # NN ############################################################################### -pair_style nnp dir ${nnpDir} showew no showewsum 10 resetew no maxew 100 cflength 1.0 cfenergy 1.0 emap "1:H,2:C" -pair_coeff * * ${nnpCutoff} -fix 1 all nnp 1 1.0e-8 1.0e-8 1.0e-2 100 nnp +pair_style hdnnp/4g dir ${hdnnpDir} showew no showewsum 10 resetew no maxew 100 cflength 1.0 cfenergy 1.0 emap "1:H,2:C" +pair_coeff * * ${hdnnpCutoff} +fix 1 all hdnnp 1 1.0e-8 1.0e-8 1.0e-2 100 nnp ############################################################################### diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain2/nnp-predict/energy.out b/examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/nnp-predict/energy.out similarity index 100% rename from examples/interface-LAMMPS/4G-examples/carbon-chain2/nnp-predict/energy.out rename to examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/nnp-predict/energy.out diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain2/nnp-predict/hardness.001.data b/examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/nnp-predict/hardness.001.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/carbon-chain2/nnp-predict/hardness.001.data rename to examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/nnp-predict/hardness.001.data diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain2/nnp-predict/hardness.006.data b/examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/nnp-predict/hardness.006.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/carbon-chain2/nnp-predict/hardness.006.data rename to examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/nnp-predict/hardness.006.data diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain2/nnp-predict/input.data b/examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/nnp-predict/input.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/carbon-chain2/nnp-predict/input.data rename to examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/nnp-predict/input.data diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain2/nnp-predict/input.nn b/examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/nnp-predict/input.nn similarity index 100% rename from examples/interface-LAMMPS/4G-examples/carbon-chain2/nnp-predict/input.nn rename to examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/nnp-predict/input.nn diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain2/nnp-predict/nnatoms.out b/examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/nnp-predict/nnatoms.out similarity index 100% rename from examples/interface-LAMMPS/4G-examples/carbon-chain2/nnp-predict/nnatoms.out rename to examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/nnp-predict/nnatoms.out diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain2/nnp-predict/nnforces.out b/examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/nnp-predict/nnforces.out similarity index 100% rename from examples/interface-LAMMPS/4G-examples/carbon-chain2/nnp-predict/nnforces.out rename to examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/nnp-predict/nnforces.out diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain2/nnp-predict/nnp-predict.log b/examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/nnp-predict/nnp-predict.log similarity index 100% rename from examples/interface-LAMMPS/4G-examples/carbon-chain2/nnp-predict/nnp-predict.log rename to examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/nnp-predict/nnp-predict.log diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain2/nnp-predict/output.data b/examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/nnp-predict/output.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/carbon-chain2/nnp-predict/output.data rename to examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/nnp-predict/output.data diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain2/nnp-predict/scaling.data b/examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/nnp-predict/scaling.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/carbon-chain2/nnp-predict/scaling.data rename to examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/nnp-predict/scaling.data diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain2/nnp-predict/weights.001.data b/examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/nnp-predict/weights.001.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/carbon-chain2/nnp-predict/weights.001.data rename to examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/nnp-predict/weights.001.data diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain2/nnp-predict/weights.006.data b/examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/nnp-predict/weights.006.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/carbon-chain2/nnp-predict/weights.006.data rename to examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/nnp-predict/weights.006.data diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain2/nnp-predict/weightse.001.data b/examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/nnp-predict/weightse.001.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/carbon-chain2/nnp-predict/weightse.001.data rename to examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/nnp-predict/weightse.001.data diff --git a/examples/interface-LAMMPS/4G-examples/carbon-chain2/nnp-predict/weightse.006.data b/examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/nnp-predict/weightse.006.data similarity index 100% rename from examples/interface-LAMMPS/4G-examples/carbon-chain2/nnp-predict/weightse.006.data rename to examples/interface-LAMMPS/TO_BE_CHECKED/carbon-chain2/nnp-predict/weightse.006.data diff --git a/src/interface/LAMMPS/src/ML-HDNNP/fix_hdnnp.cpp b/src/interface/LAMMPS/src/ML-HDNNP/fix_hdnnp.cpp index 276117a668..d8222b03b1 100644 --- a/src/interface/LAMMPS/src/ML-HDNNP/fix_hdnnp.cpp +++ b/src/interface/LAMMPS/src/ML-HDNNP/fix_hdnnp.cpp @@ -303,7 +303,7 @@ void FixHDNNP::pre_force(int /*vflag*/) { // Minimize QEq energy and calculate atomic charges calculate_QEqCharges(); std::chrono::steady_clock::time_point end = std::chrono::steady_clock::now(); - std::cout << "iQEq time (s) = " << std::chrono::duration_cast(end - begin).count() / 1000000.0 << std::endl; + //std::cout << "iQEq time (s) = " << std::chrono::duration_cast(end - begin).count() / 1000000.0 << std::endl; } @@ -755,8 +755,7 @@ void FixHDNNP::calculate_QEqCharges() status = gsl_multimin_test_gradient(s->gradient, hdnnp->grad_tol); // check for convergence // TODO: dump also iteration time ? - if (status == GSL_SUCCESS) - printf ("Minimum charge distribution is found at iteration : %zu\n", iter); + //if (status == GSL_SUCCESS) printf ("Minimum charge distribution is found at iteration : %zu\n", iter); } while (status == GSL_CONTINUE && iter < hdnnp->maxit); diff --git a/src/interface/LAMMPS/src/ML-HDNNP/pair_hdnnp_4g.cpp b/src/interface/LAMMPS/src/ML-HDNNP/pair_hdnnp_4g.cpp index 512f9423d6..5e86fea364 100644 --- a/src/interface/LAMMPS/src/ML-HDNNP/pair_hdnnp_4g.cpp +++ b/src/interface/LAMMPS/src/ML-HDNNP/pair_hdnnp_4g.cpp @@ -621,14 +621,14 @@ void PairHDNNP4G::handleExtrapolationWarnings() if(comm->me == 0) { if(screen) { fprintf(screen, - "### NNP EW SUMMARY ### TS: %10ld EW %10ld EWPERSTEP %10.3E\n", + "### NNP EW SUMMARY ### TS: %10ld EW %10ld EWPERSTEP %10.3e\n", update->ntimestep, globalEW, double(globalEW) / showewsum); } if(logfile) { fprintf(logfile, - "### NNP EW SUMMARY ### TS: %10ld EW %10ld EWPERSTEP %10.3E\n", + "### NNP EW SUMMARY ### TS: %10ld EW %10ld EWPERSTEP %10.3e\n", update->ntimestep, globalEW, double(globalEW) / showewsum); @@ -933,8 +933,7 @@ void PairHDNNP4G::calculateForceLambda() status = gsl_multimin_test_gradient(s->gradient, grad_tol); - if (status == GSL_SUCCESS) - printf ("Minimum forceLambda is found at iteration: %zu\n",iter); + //if (status == GSL_SUCCESS) printf ("Minimum forceLambda is found at iteration: %zu\n",iter); } while (status == GSL_CONTINUE && iter < maxit); diff --git a/src/libnnpif/LAMMPS/InterfaceLammps.cpp b/src/libnnpif/LAMMPS/InterfaceLammps.cpp index 963f5a3d99..80f6963dfd 100644 --- a/src/libnnpif/LAMMPS/InterfaceLammps.cpp +++ b/src/libnnpif/LAMMPS/InterfaceLammps.cpp @@ -649,8 +649,8 @@ void InterfaceLammps::addCharge(int index, double Q) { Atom& a = structure.atoms.at(index); a.charge = Q; - log << strpr("Atom %5zu (%2s) q: %24.16E\n", - a.tag, elementMap[a.element].c_str(), a.charge); + //log << strpr("Atom %5zu (%2s) q: %24.16E\n", + // a.tag, elementMap[a.element].c_str(), a.charge); } void InterfaceLammps::getScreeningInfo(double* const& screenInfo) const From d9c7790c59e83544660ae6570217f6bc6de58789 Mon Sep 17 00:00:00 2001 From: Andreas Singraber Date: Mon, 17 Mar 2025 12:01:11 +0100 Subject: [PATCH 33/33] Updated AUTHORS and CHANGELOG --- AUTHORS.rst | 1 + CHANGELOG.rst | 3 ++- 2 files changed, 3 insertions(+), 1 deletion(-) diff --git a/AUTHORS.rst b/AUTHORS.rst index a5993dccc9..abd8aff1a0 100644 --- a/AUTHORS.rst +++ b/AUTHORS.rst @@ -12,3 +12,4 @@ Contributions are much appreciated and will be recorded here: * Polynomial symmetry functions (`libnnp/Sym(Fnc/Grp)(Base)Comp...`): Martin P. Bircher and Andreas Singraber * 4G-HDNNP training/prediction implementation in n2p2: Philipp Misof +* 4G-HDNNP prediction implementation in LAMMPS+n2p2: Emir Kocer diff --git a/CHANGELOG.rst b/CHANGELOG.rst index 963447327b..d2866c52cd 100644 --- a/CHANGELOG.rst +++ b/CHANGELOG.rst @@ -9,7 +9,8 @@ Version 3.0.0 - 2024-1?-?? New features ^^^^^^^^^^^^ -* 4G-HDNNPs training/prediction in n2p2. +* 4G-HDNNPs training/prediction in n2p2 (Philipp Misof). +* 4G-HDNNPs prediction in LAMMPS+n2p2 (Emir Kocer). Version 2.3.0 - 2024-11-23 --------------------------