Large-scale Atomic/Molecular Massively Parallel Simulator - 29 Aug 2024 Git info (mace / f51963a) Usage example: lmp -var t 300 -echo screen -in in.alloy List of command line options supported by this LAMMPS executable: -echo none/screen/log/both : echoing of input script (-e) -help : print this help message (-h) -in none/filename : read input from file or stdin (default) (-i) -kokkos on/off ... : turn KOKKOS mode on or off (-k) -log none/filename : where to send log output (-l) -mdi '' : pass flags to the MolSSI Driver Interface -mpicolor color : which exe in a multi-exe mpirun cmd (-m) -cite : select citation reminder style (-c) -nocite : disable citation reminder (-nc) -nonbuf : disable screen/logfile buffering (-nb) -package style ... : invoke package command (-pk) -partition size1 size2 ... : assign partition sizes (-p) -plog basename : basename for partition logs (-pl) -pscreen basename : basename for partition screens (-ps) -restart2data rfile dfile ... : convert restart to data file (-r2data) -restart2dump rfile dgroup dstyle dfile ... : convert restart to dump file (-r2dump) -restart2info rfile : print info about restart rfile (-r2info) -reorder topology-specs : processor reordering (-r) -screen none/filename : where to send screen output (-sc) -skiprun : skip loops in run and minimize (-sr) -suffix gpu/intel/kk/opt/omp: style suffix to apply (-sf) -var varname value : set index style variable (-v) OS: Linux "Ubuntu 22.04.5 LTS" 6.8.0-60-generic x86_64 Compiler: GNU C++ 11.4.0 with OpenMP 4.5 C++ standard: C++11 MPI v3.1: Intel(R) MPI Library 2021.14 for Linux* OS Accelerator configuration: FFT information: FFT precision = double FFT engine = mpiFFT FFT library = KISS Active compile time flags: -DLAMMPS_GZIP -DLAMMPS_SMALLBIG sizeof(smallint): 32-bit sizeof(imageint): 32-bit sizeof(tagint): 32-bit sizeof(bigint): 64-bit Available compression formats: Extension: .gz Command: gzip Extension: .bz2 Command: bzip2 Extension: .zst Command: zstd Extension: .xz Command: xz Extension: .lzma Command: xz Extension: .lz4 Command: lz4 Installed packages: List of individual style options included in this LAMMPS executable * Atom styles: atomic body charge ellipsoid hybrid line sphere tri * Integrate styles: respa verlet * Minimize styles: cg fire/old fire hftn quickmin sd * Pair styles: born buck buck/coul/cut coul/cut coul/debye coul/dsf coul/wolf meam/c reax reax/c mesont/tpm hybrid hybrid/omp hybrid/molecular hybrid/molecular/omp hybrid/overlay hybrid/overlay/omp hybrid/scaled hybrid/scaled/omp lj/cut lj/cut/coul/cut lj/expand morse soft table yukawa zbl zero * Bond styles: hybrid zero * Angle styles: hybrid zero * Dihedral styles: hybrid zero * Improper styles: hybrid zero * KSpace styles: * Fix styles adapt addforce ave/atom ave/chunk ave/correlate ave/grid ave/histo ave/histo/weight ave/time aveforce balance box/relax deform deposit ave/spatial ave/spatial/sphere lb/pc lb/rigid/pc/sphere reax/c/bonds reax/c/species dt/reset efield enforce2d evaporate external gravity halt heat indent langevin lineforce momentum move nph nph/sphere npt npt/sphere nve nve/limit nve/noforce nve/sphere nvt nvt/sllod nvt/sphere pair planeforce press/berendsen press/langevin print property/atom recenter restrain setforce spring spring/chunk spring/self store/force store/state temp/berendsen temp/rescale thermal/conductivity vector viscous wall/harmonic wall/lj1043 wall/lj126 wall/lj93 wall/morse wall/reflect wall/region wall/table * Compute styles: aggregate/atom angle angle/local angmom/chunk bond bond/local centro/atom centroid/stress/atom chunk/atom chunk/spread/atom cluster/atom cna/atom com com/chunk coord/atom count/type mesont dihedral dihedral/local dipole dipole/chunk displace/atom erotate/sphere erotate/sphere/atom fragment/atom global/atom group/group gyration gyration/chunk heat/flux improper improper/local inertia/chunk ke ke/atom msd msd/chunk omega/chunk orientorder/atom pair pair/local pe pe/atom pressure property/atom property/chunk property/grid property/local rdf reduce reduce/chunk reduce/region slice stress/atom temp temp/chunk temp/com temp/deform temp/partial temp/profile temp/ramp temp/region temp/sphere torque/chunk vacf vcm/chunk * Region styles: block cone cylinder ellipsoid intersect plane prism sphere union * Dump styles: atom cfg custom atom/mpiio cfg/mpiio custom/mpiio xyz/mpiio grid grid/vtk image local movie xyz * Command styles angle_write balance change_box create_atoms create_bonds create_box delete_atoms delete_bonds box kim_init kim_interactions kim_param kim_property kim_query reset_ids reset_atom_ids reset_mol_ids message server dihedral_write displace_atoms info minimize read_data read_dump read_restart replicate rerun run set velocity write_coeff write_data write_dump write_restart