Large-scale Atomic/Molecular Massively Parallel Simulator - 29 Aug 2024 - Update 1 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" 5.15.0-25-generic x86_64 Compiler: Intel LLVM C++ 202500.0 / Intel(R) oneAPI DPC++/C++ Compiler 2025.0.4 (2025.0.4.20241205) with OpenMP not enabled 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: EXTRA-COMMAND EXTRA-COMPUTE EXTRA-DUMP EXTRA-FIX EXTRA-MOLECULE EXTRA-PAIR FEP KSPACE MANYBODY MC MOLECULE RIGID 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 verlet * Minimize styles: cg fire/old fire hftn quickmin sd * Pair styles: adp airebo airebo/morse atm beck bop born born/coul/dsf born/coul/long born/coul/msm born/coul/wolf born/gauss buck buck/coul/cut buck/coul/long buck/coul/msm buck/long/coul/long buck/mdf comb comb3 cosine/squared coul/cut coul/cut/global coul/cut/soft coul/debye coul/diel coul/dsf coul/exclude coul/long coul/long/soft coul/msm coul/slater/cut coul/slater/long coul/streitz coul/wolf meam/c reax reax/c mesont/tpm dsmc e3b eam eam/alloy eam/cd eam/cd/old eam/fs eam/he edip edip/multi eim extep gauss gauss/cut gw gw/zbl harmonic/cut hbond/dreiding/lj hbond/dreiding/morse hybrid hybrid/omp hybrid/molecular hybrid/molecular/omp hybrid/overlay hybrid/overlay/omp hybrid/scaled hybrid/scaled/omp lcbop lennard/mdf lj96/cut lj/charmm/coul/charmm lj/charmm/coul/charmm/implicit lj/charmm/coul/long lj/charmm/coul/long/soft lj/charmm/coul/msm lj/charmmfsw/coul/charmmfsh lj/charmmfsw/coul/long lj/class2/coul/cut/soft lj/class2/coul/long/soft lj/class2/soft lj/cubic lj/cut lj/cut/coul/cut lj/cut/coul/cut/soft lj/cut/coul/debye lj/cut/coul/dsf lj/cut/coul/long lj/cut/coul/long/soft lj/cut/coul/msm lj/cut/coul/wolf lj/cut/soft lj/cut/sphere lj/cut/tip4p/cut lj/cut/tip4p/long lj/cut/tip4p/long/soft lj/expand lj/expand/coul/long lj/expand/sphere lj/gromacs lj/gromacs/coul/gromacs lj/long/coul/long lj/long/tip4p/long lj/mdf lj/relres lj/smooth lj/smooth/linear lj/sf local/density meam/spline meam/sw/spline mie/cut momb morse morse/smooth/linear morse/soft nb3b/harmonic nb3b/screened nm/cut nm/cut/coul/cut nm/cut/coul/long nm/cut/split pedone polymorphic rebo rebomos soft sw sw/angle/table sw/mod table tersoff tersoff/mod tersoff/mod/c tersoff/table tersoff/zbl threebody/table tip4p/cut tip4p/long tip4p/long/soft ufm vashishta vashishta/table wf/cut yukawa zbl zero * Bond styles: fene fene/expand fene/nm gaussian gromos harmonic harmonic/restrain harmonic/shift harmonic/shift/cut hybrid morse nonlinear quartic table zero * Angle styles: charmm cosine cosine/delta cosine/periodic cosine/shift cosine/shift/exp cosine/squared cosine/squared/restricted fourier fourier/simple gaussian harmonic hybrid quartic table zero * Dihedral styles: charmm charmmfsw cosine/shift/exp cosine/squared/restricted fourier harmonic helix hybrid multi/harmonic nharmonic opls quadratic spherical table table/cut zero * Improper styles: cossq cvff distance fourier harmonic hybrid ring umbrella zero * KSpace styles: ewald ewald/dipole ewald/dipole/spin ewald/disp ewald/disp/dipole msm msm/cg pppm pppm/cg pppm/dipole pppm/dipole/spin pppm/disp pppm/disp/tip4p pppm/stagger pppm/tip4p * Fix styles adapt adapt/fep addforce addtorque atom/swap ave/atom ave/chunk ave/correlate ave/correlate/long ave/grid ave/histo ave/histo/weight ave/time aveforce balance bond/break bond/create bond/create/angle bond/swap box/relax charge/regulation cmap controller deform deform/pressure deposit ave/spatial ave/spatial/sphere lb/pc lb/rigid/pc/sphere reax/c/bonds reax/c/species drag dt/reset efield efield/tip4p ehex electron/stopping electron/stopping/fit enforce2d evaporate external ffl filter/corotate flow/gauss gcmc gld gle gravity halt heat indent langevin lineforce mol/swap momentum momentum/chunk move nonaffine/displacement nph nph/sphere npt npt/cauchy npt/sphere numdiff numdiff/virial nve nve/limit nve/noforce nve/sphere nvk nvt nvt/sllod nvt/sphere oneway pafi pair planeforce press/berendsen press/langevin print property/atom qeq/comb rattle recenter restrain rhok rigid rigid/nph rigid/nph/small rigid/npt rigid/npt/small rigid/nve rigid/nve/small rigid/nvt rigid/nvt/small rigid/small setforce sgcmc shake smd spring spring/chunk spring/rg spring/self store/force store/state temp/berendsen temp/csld temp/csvr temp/rescale tfmc thermal/conductivity ti/spring tmd ttm ttm/grid ttm/mod tune/kspace vector viscosity viscous viscous/sphere wall/ees wall/flow wall/harmonic wall/lj1043 wall/lj126 wall/lj93 wall/morse wall/reflect wall/reflect/stochastic wall/region wall/region/ees wall/table widom * Compute styles: ackland/atom adf aggregate/atom angle angle/local angmom/chunk ave/sphere/atom basal/atom bond bond/local born/matrix centro/atom centroid/stress/atom chunk/atom chunk/spread/atom cluster/atom cna/atom cnp/atom com com/chunk composition/atom coord/atom count/type mesont dihedral dihedral/local dipole dipole/chunk dipole/tip4p dipole/tip4p/chunk displace/atom efield/wolf/atom entropy/atom erotate/rigid erotate/sphere erotate/sphere/atom fep fep/ta fragment/atom global/atom group/group gyration gyration/chunk gyration/shape gyration/shape/chunk heat/flux hexorder/atom hma improper improper/local inertia/chunk ke ke/atom ke/rigid momentum msd msd/chunk msd/nongauss omega/chunk orientorder/atom pair pair/local pe pe/atom pressure property/atom property/chunk property/grid property/local rattlers/atom rdf reduce reduce/chunk reduce/region rigid/local slcsa/atom slice stress/atom stress/cartesian stress/cylinder pressure/cylinder stress/mop stress/mop/profile stress/spherical temp temp/chunk temp/com temp/deform temp/partial temp/profile temp/ramp temp/region temp/rotate temp/sphere ti torque/chunk vacf vcm/chunk * Region styles: block cone cylinder ellipsoid intersect plane prism sphere union * Dump styles: atom cfg custom dcd atom/mpiio cfg/mpiio custom/mpiio xyz/mpiio grid grid/vtk image local movie xtc xyz yaml * 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 geturl group2ndx info minimize ndx2group read_data read_dump read_restart replicate rerun run set velocity write_coeff write_data write_dump write_restart