##.lmp -h OUTPUT -------------------------------------------------------------------------- The library attempted to open the following supporting CUDA libraries, but each of them failed. CUDA-aware support is disabled. libcuda.so.1: cannot open shared object file: No such file or directory libcuda.dylib: cannot open shared object file: No such file or directory /usr/lib64/libcuda.so.1: cannot open shared object file: No such file or directory /usr/lib64/libcuda.dylib: cannot open shared object file: No such file or directory If you are not interested in CUDA-aware support, then run with --mca opal_warn_on_missing_libcuda 0 to suppress this message. If you are interested in CUDA-aware support, then try setting LD_LIBRARY_PATH to the location of libcuda.so.1 to get passed this issue. -------------------------------------------------------------------------- Large-scale Atomic/Molecular Massively Parallel Simulator - 23 Jun 2022 - Update 4 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) -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 "Red Hat Enterprise Linux 8.7 (Ootpa)" 4.18.0-425.13.1.el8_7.x86_64 x86_64 Compiler: GNU C++ 9.4.0 with OpenMP 4.5 C++ standard: C++14 MPI v3.1: Open MPI v4.1.1, package: Open MPI devspackswinst@dev-1.zaratan.umd.edu Distribution, ident: 4.1.1, repo rev: v4.1.1, Apr 24, 2021 Accelerator configuration: KOKKOS package API: OpenMP KOKKOS package precision: double OPENMP package API: OpenMP OPENMP package precision: double Active compile time flags: -DLAMMPS_GZIP -DLAMMPS_PNG -DLAMMPS_JPEG -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 Installed packages: BODY KOKKOS KSPACE MANYBODY MOLECULE OPENMP REAXFF RIGID List of individual style options included in this LAMMPS executable * Atom styles: angle angle/kk atomic atomic/kk body bond bond/kk charge charge/kk ellipsoid full full/kk hybrid hybrid/kk line molecular molecular/kk sphere sphere/kk template tri * Integrate styles: respa respa/omp verlet verlet/kk * Minimize styles: cg cg/kk fire fire/old hftn quickmin sd * Pair styles: adp adp/kk adp/omp airebo airebo/morse airebo/morse/omp airebo/omp atm body/nparticle body/rounded/polygon body/rounded/polyhedron bop born born/coul/long born/coul/long/omp born/coul/msm born/coul/msm/omp born/omp buck buck/coul/cut buck/coul/cut/kk buck/coul/cut/omp buck/coul/long buck/coul/long/kk buck/coul/long/omp buck/coul/msm buck/coul/msm/omp buck/kk buck/long/coul/long buck/long/coul/long/omp buck/omp comb comb3 comb/omp coul/cut coul/cut/kk coul/cut/omp coul/debye coul/debye/kk coul/debye/omp coul/dsf coul/dsf/kk coul/dsf/omp coul/long coul/long/kk coul/long/omp coul/msm coul/msm/omp coul/streitz coul/wolf coul/wolf/kk coul/wolf/omp reax eam eam/alloy eam/alloy/kk eam/alloy/omp eam/cd eam/cd/old eam/fs eam/fs/kk eam/fs/omp eam/he eam/kk eam/omp edip edip/multi edip/omp eim eim/omp extep gw gw/zbl hbond/dreiding/lj hbond/dreiding/lj/omp hbond/dreiding/morse hbond/dreiding/morse/omp hybrid hybrid/kk hybrid/overlay hybrid/overlay/kk hybrid/scaled lcbop lj/charmm/coul/charmm lj/charmm/coul/charmm/implicit lj/charmm/coul/charmm/implicit/kk lj/charmm/coul/charmm/implicit/omp lj/charmm/coul/charmm/kk lj/charmm/coul/charmm/omp lj/charmm/coul/long lj/charmm/coul/long/kk lj/charmm/coul/long/omp lj/charmm/coul/msm lj/charmm/coul/msm/omp lj/charmmfsw/coul/charmmfsh lj/charmmfsw/coul/long lj/cut lj/cut/coul/cut lj/cut/coul/cut/kk lj/cut/coul/cut/omp lj/cut/coul/long lj/cut/coul/long/kk lj/cut/coul/long/omp lj/cut/coul/msm lj/cut/coul/msm/omp lj/cut/kk lj/cut/omp lj/cut/tip4p/cut lj/cut/tip4p/cut/omp lj/cut/tip4p/long lj/cut/tip4p/long/omp lj/expand lj/expand/kk lj/expand/omp lj/long/coul/long lj/long/coul/long/omp lj/long/tip4p/long lj/long/tip4p/long/omp local/density meam/spline meam/spline/omp meam/sw/spline morse morse/kk morse/omp nb3b/harmonic polymorphic reaxff reax/c reaxff/kk reax/c/kk reaxff/omp reax/c/omp rebo rebo/omp soft soft/omp sw sw/angle/table sw/kk sw/mod sw/mod/omp sw/omp table table/kk table/omp tersoff tersoff/kk tersoff/mod tersoff/mod/c tersoff/mod/c/omp tersoff/mod/kk tersoff/mod/omp tersoff/omp tersoff/table tersoff/table/omp tersoff/zbl tersoff/zbl/kk tersoff/zbl/omp threebody/table tip4p/cut tip4p/cut/omp tip4p/long tip4p/long/omp vashishta vashishta/kk vashishta/omp vashishta/table vashishta/table/omp yukawa yukawa/kk yukawa/omp zbl zbl/kk zbl/omp zero * Bond styles: fene fene/expand fene/expand/omp fene/kk fene/omp gromos gromos/omp harmonic harmonic/kk harmonic/omp hybrid morse morse/omp quartic quartic/omp table table/omp zero * Angle styles: charmm charmm/kk charmm/omp cosine cosine/kk cosine/omp cosine/squared cosine/squared/omp harmonic harmonic/kk harmonic/omp hybrid table table/omp zero * Dihedral styles: charmm charmm/kk charmm/omp charmmfsw harmonic harmonic/kk harmonic/omp hybrid multi/harmonic multi/harmonic/omp opls opls/kk opls/omp table table/omp zero * Improper styles: cvff cvff/omp harmonic harmonic/kk harmonic/omp hybrid 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/kk pppm/omp pppm/stagger pppm/tip4p pppm/tip4p/omp * Fix styles acks2/reax acks2/reaxff acks2/reaxff/kk acks2/reax/kk adapt addforce ave/atom ave/chunk ave/correlate ave/histo ave/histo/weight ave/time aveforce balance box/relax cmap deform deform/kk deposit ave/spatial ave/spatial/sphere lb/pc lb/rigid/pc/sphere client/md dt/reset efield ehex enforce2d enforce2d/kk evaporate external gravity gravity/kk gravity/omp halt heat indent langevin langevin/kk lineforce momentum momentum/kk move nph nph/body nph/kk nph/omp nph/sphere nph/sphere/omp npt npt/body npt/kk npt/omp npt/sphere npt/sphere/omp nve nve/body nve/kk nve/limit nve/noforce nve/omp nve/sphere nve/sphere/kk nve/sphere/omp nvt nvt/body nvt/kk nvt/omp nvt/sllod nvt/sllod/kk nvt/sllod/omp nvt/sphere nvt/sphere/omp planeforce press/berendsen print property/atom property/atom/kk qeq/comb qeq/comb/omp qeq/reaxff qeq/reax qeq/reaxff/kk qeq/reax/kk qeq/reaxff/omp qeq/reax/omp rattle reaxff/bonds reax/c/bonds reaxff/bonds/kk reax/c/bonds/kk reaxff/species reax/c/species reaxff/species/kk reax/c/species/kk recenter restrain rigid rigid/nph rigid/nph/omp rigid/nph/small rigid/npt rigid/npt/omp rigid/npt/small rigid/nve rigid/nve/omp rigid/nve/small rigid/nvt rigid/nvt/omp rigid/nvt/small rigid/omp rigid/small rigid/small/omp setforce setforce/kk shake shake/kk spring spring/chunk spring/self store/force store/state temp/berendsen temp/rescale thermal/conductivity tune/kspace vector viscous wall/body/polygon wall/body/polyhedron wall/harmonic wall/lj1043 wall/lj126 wall/lj93 wall/lj93/kk wall/morse wall/reflect wall/reflect/kk wall/region * Compute styles: aggregate/atom angle angle/local angmom/chunk body/local bond bond/local centro/atom centroid/stress/atom chunk/atom chunk/spread/atom cluster/atom cna/atom com com/chunk coord/atom coord/atom/kk dihedral dihedral/local dipole dipole/chunk displace/atom erotate/rigid erotate/sphere erotate/sphere/atom fragment/atom global/atom group/group gyration gyration/chunk heat/flux improper improper/local inertia/chunk ke ke/atom ke/rigid msd msd/chunk omega/chunk orientorder/atom orientorder/atom/kk pair pair/local pe pe/atom pressure property/atom property/chunk property/local rdf reduce reduce/chunk reduce/region rigid/local slice stress/atom temp temp/body temp/chunk temp/com temp/deform temp/deform/kk temp/kk temp/partial temp/profile temp/ramp temp/region temp/sphere torque/chunk vacf vcm/chunk * Region styles: block block/kk cone cylinder ellipsoid intersect plane prism sphere union * Dump styles: atom cfg custom image local 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 message server displace_atoms info minimize read_data read_dump read_restart replicate rerun reset_atom_ids reset_mol_ids run set velocity write_coeff write_data write_dump write_restart