Large-scale Atomic/Molecular Massively Parallel Simulator - 29 Sep 2021 - Update 2 Git info (stable / patch_29Sep2021_update2-modified) Usage example: /home/janedoe/usr/lammps/lmp_mpi -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) -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) -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/opt/omp : style suffix to apply (-sf) -var varname value : set index style variable (-v) OS: Linux "Fedora Linux 35 (Workstation Edition)" 5.19.12-100.fc35.x86_64 on x86_64 Compiler: GNU C++ 11.3.1 20220421 (Red Hat 11.3.1-2) with OpenMP not enabled C++ standard: C++11 MPI v3.1: Open MPI v4.1.1, package: Open MPI mockbuild@buildvm-x86-23.iad2.fedoraproject.org Distribution, ident: 4.1.1, repo rev: v4.1.1, Apr 24, 2021 Accelerator configuration: OPENMP package API: Serial OPENMP package precision: double Active compile time flags: -DLAMMPS_GZIP -DLAMMPS_PNG -DLAMMPS_JPEG -DLAMMPS_FFMPEG -DLAMMPS_SMALLBIG sizeof(smallint): 32-bit sizeof(imageint): 32-bit sizeof(tagint): 32-bit sizeof(bigint): 64-bit Installed packages: CLASS2 DIFFRACTION EXTRA-MOLECULE KSPACE MOLECULE MOLFILE OPENMP OPT PHONON List of individual style options included in this LAMMPS executable * Atom styles: angle atomic body bond charge ellipsoid full hybrid line molecular sphere template tri * Integrate styles: respa respa/omp verlet * Minimize styles: cg fire fire/old hftn quickmin sd * Pair styles: born born/coul/long born/coul/long/omp born/coul/msm born/coul/msm/omp born/omp buck buck/coul/cut buck/coul/cut/omp buck/coul/long buck/coul/long/omp buck/coul/msm buck/coul/msm/omp buck/long/coul/long buck/long/coul/long/omp buck/omp coul/cut coul/cut/omp coul/debye coul/debye/omp coul/dsf coul/dsf/omp coul/long coul/long/omp coul/msm coul/msm/omp coul/streitz coul/wolf coul/wolf/omp reax hbond/dreiding/lj hbond/dreiding/lj/omp hbond/dreiding/morse hbond/dreiding/morse/omp hybrid hybrid/overlay hybrid/scaled lj/charmm/coul/charmm lj/charmm/coul/charmm/implicit lj/charmm/coul/charmm/implicit/omp lj/charmm/coul/charmm/omp lj/charmm/coul/long lj/charmm/coul/long/omp lj/charmm/coul/long/opt lj/charmm/coul/msm lj/charmm/coul/msm/omp lj/charmmfsw/coul/charmmfsh lj/charmmfsw/coul/long lj/class2 lj/class2/coul/cut lj/class2/coul/cut/omp lj/class2/coul/long lj/class2/coul/long/omp lj/class2/omp lj/cut lj/cut/coul/cut lj/cut/coul/cut/omp lj/cut/coul/long lj/cut/coul/long/omp lj/cut/coul/long/opt lj/cut/coul/msm lj/cut/coul/msm/omp lj/cut/omp lj/cut/opt lj/cut/tip4p/cut lj/cut/tip4p/cut/omp lj/cut/tip4p/long lj/cut/tip4p/long/omp lj/cut/tip4p/long/opt lj/expand lj/expand/omp lj/long/coul/long lj/long/coul/long/omp lj/long/coul/long/opt lj/long/tip4p/long lj/long/tip4p/long/omp morse morse/omp morse/opt soft soft/omp table table/omp tip4p/cut tip4p/cut/omp tip4p/long tip4p/long/omp yukawa yukawa/omp zbl zbl/omp zero * Bond styles: class2 class2/omp fene fene/expand fene/expand/omp fene/omp gaussian gromos gromos/omp harmonic harmonic/omp harmonic/shift harmonic/shift/cut harmonic/shift/cut/omp harmonic/shift/omp hybrid morse morse/omp nonlinear nonlinear/omp quartic quartic/omp table table/omp zero * Angle styles: charmm charmm/omp class2 class2/omp cosine cosine/delta cosine/delta/omp cosine/omp cosine/periodic cosine/periodic/omp cosine/shift cosine/shift/exp cosine/shift/exp/omp cosine/shift/omp cosine/squared cosine/squared/omp fourier fourier/omp fourier/simple fourier/simple/omp gaussian harmonic harmonic/omp hybrid quartic quartic/omp table table/omp zero * Dihedral styles: charmm charmm/omp charmmfsw class2 class2/omp cosine/shift/exp cosine/shift/exp/omp fourier fourier/omp harmonic harmonic/omp helix helix/omp hybrid multi/harmonic multi/harmonic/omp nharmonic nharmonic/omp opls opls/omp quadratic quadratic/omp spherical table table/cut table/omp zero * Improper styles: class2 class2/omp cossq cossq/omp cvff cvff/omp distance fourier fourier/omp harmonic harmonic/omp hybrid ring ring/omp umbrella umbrella/omp zero * KSpace styles: ewald ewald/dipole ewald/dipole/spin ewald/disp ewald/disp/dipole ewald/omp msm msm/cg msm/cg/omp msm/omp pppm pppm/cg pppm/cg/omp pppm/dipole pppm/dipole/spin pppm/disp pppm/disp/omp pppm/disp/tip4p pppm/disp/tip4p/omp pppm/omp pppm/stagger pppm/tip4p pppm/tip4p/omp * Fix styles adapt addforce ave/atom ave/chunk ave/correlate ave/histo ave/histo/weight ave/time aveforce balance box/relax cmap deform deposit ave/spatial ave/spatial/sphere dt/reset efield enforce2d evaporate external gravity gravity/omp halt heat indent langevin lineforce momentum move nph nph/omp nph/sphere nph/sphere/omp npt npt/omp npt/sphere npt/sphere/omp nve nve/limit nve/noforce nve/omp nve/sphere nve/sphere/omp nvt nvt/omp nvt/sllod nvt/sllod/omp nvt/sphere nvt/sphere/omp phonon planeforce press/berendsen print property/atom recenter restrain saed/vtk setforce spring spring/chunk spring/self store/force store/state temp/berendsen temp/rescale thermal/conductivity tune/kspace vector viscous wall/harmonic wall/lj1043 wall/lj126 wall/lj93 wall/morse wall/reflect wall/region * 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 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/local rdf reduce reduce/chunk reduce/region saed 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 xrd * Region styles: block cone cylinder intersect plane prism sphere union * Dump styles: atom cfg custom image local molfile movie xyz * Command styles balance change_box create_atoms create_bonds create_box delete_atoms delete_bonds reset_ids kim_init kim_interactions kim_param kim_property kim_query displace_atoms dynamical_matrix info minimize read_data read_dump read_restart replicate rerun reset_atom_ids reset_mol_ids run set third_order velocity write_coeff write_data write_dump write_restart