Installed NO: package MISC Installed NO: package ML-HDNNP Installed NO: package ML-IAP Installed NO: package ML-PACE Installed NO: package ML-QUIP Installed NO: package ML-RANN Installed NO: package ML-SNAP Installed NO: package MOFFF Installed YES: package MOLECULE Installed NO: package MOL...
use better detection and application of cuFFT library for KOKKOS with CMake builds correct compilation settings for compiling ML-QUIP package correctly with CMake export symbols from executable when building with a static LAMMPS library so they can be accessed by plugins Assets7...
在LAMMPS中,对势被定义为在截断半径内的原子对之间,并且这个集合通常随时间而变化。这一点和成键原子对之间的作用不同(由 bond_style 定义成键势函数),成键原子对集合通常不会随模拟发生变化。 在LAMMPS中,对势力场包含各种相互作用,其中甚至一些包括多体效应,例如EAM, Stillinger-Weber, Tersoff,REBO势。这些多...
2 changes: 2 additions & 0 deletions 2 src/ML-QUIP/pair_quip.h Original file line numberDiff line numberDiff line change @@ -43,8 +43,10 @@ class PairQUIP : public Pair { double init_one(int, int) override; void allocate(); void *extract(const char *, int &); protected: ...
/lammps/potentials/BNC_TS_bulk.ILP /usr/share/lammps/potentials/Bi.meam /usr/share/lammps/potentials/C.drip /usr/share/lammps/potentials/C.lcbop /usr/share/lammps/potentials/CBNOH.aip.water.2dm /usr/share/lammps/potentials/CC.KC /usr/share/lammps/potentials/CC.KC-full /usr/share/lammps/...
ML-PACE ML-POD ML-QUIP ML-RANN ML-SNAP ML-UF3 MOFFF MOLECULE MOLFILE NETCDF OPENMP OPT ORIENT PERI PHONON PLUGIN PLUMED POEMS PTM PYTHON QEQ QMMM QTB REACTION REAXFF REPLICA RHEO RIGID SCAFACOS SHOCK SMTBQ SPH SPIN SRD STUBS TALLY UEF VORONOI VTK YAFF fmt .clang-format .gitignore Dep...
ML-QUIP ML-RANN ML-SNAP ML-UF3 MOFFF MOLECULE MOLFILE NETCDF OPENMP OPT ORIENT PERI PHONON PLUGIN PLUMED POEMS PTM PYTHON QEQ QMMM QTB REACTION REAXFF REPLICA RIGID SCAFACOS SHOCK SMTBQ SPH SPIN SRD STUBS TALLY UEF VORONOI VTK YAFF fmt .clang-format .gitignore Depend.sh Fetch.sh Instal...
ML-QUIP ML-RANN ML-SNAP ML-UF3 MOFFF MOLECULE MOLFILE NETCDF OPENMP OPT ORIENT PERI PHONON PLUGIN PLUMED POEMS PTM PYTHON QEQ QMMM QTB REACTION REAXFF REPLICA RHEO RIGID SCAFACOS SHOCK SMTBQ SPH SPIN SRD STUBS TALLY UEF VORONOI VTK YAFF fmt .clang-format .gitignore Depend.sh Fetch.sh...
quip/gapxyzTrueTrueMultiSystems'quip/gap/xyz' PWmatatom.configFalseFalseSystem'pwmat/atom.config' PWmatmovementTrueTrueLabeledSystem'pwmat/movement' PWmatOUT.MLMDTrueTrueLabeledSystem'pwmat/out.mlmd' AmbermultiTrueTrueLabeledSystem'amber/md' GromacsgroFalseFalseSystem'gromacs/gro' ...
ML-POD ML-QUIP ML-RANN ML-SNAP ML-UF3 MOFFF MOLECULE MOLFILE NETCDF OPENMP OPT ORIENT PERI PHONON PLUGIN PLUMED POEMS PTM PYTHON QEQ QMMM QTB REACTION REAXFF REPLICA RIGID SCAFACOS SHOCK SMTBQ SPH SPIN SRD STUBS TALLY UEF VORONOI VTK YAFF fmt .clang-format .gitignore ...