LAMMPS (12 Dec 2018) Large-scale Atomic/Molecular Massively Parallel Simulator - 12 Dec 2018 Usage example: ./lmp_ggnu -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 filename : read input from file, not stdin (-i) -kokkos on/off ... : turn KOKKOS mode on or off (-k) -log none/filename : where to send log output (-l) -mpicolor color : which exe in a multi-exe mpirun cmd (-m) -nocite : disable writing log.cite file (-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) -suffix gpu/intel/opt/omp : style suffix to apply (-sf) -var varname value : set index style variable (-v) Active compile time flags: -DLAMMPS_GZIP -DLAMMPS_PNG -DLAMMPS_JPEG -DLAMMPS_FFMPEG -DLAMMPS_EXCEPTIONS Installed packages: ASPHERE BODY CLASS2 COLLOID CORESHELL DIPOLE GRANULAR KSPACE MANYBODY MC MISC MOLECULE OPT PERI QEQ REPLICA RIGID SHOCK SNAP SPIN SRD USER-BOCS USER-CGDNA USER-CGSDK USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-INTEL USER-MANIFOLD USER-MEAMC USER-MESO USER-MGPT USER-MISC USER-MOFFF USER-OMP USER-PHONON USER-PTM USER-QTB USER-REAXC USER-SMTBQ USER-SDPD USER-SPH USER-TALLY USER-UEF List of individual style options included in this LAMMPS executable * Atom styles: angle atomic body bond charge dipole dpd edpd electron ellipsoid full hybrid line mdpd meso molecular peri sphere spin tdpd template tri * Integrate styles: respa respa/omp verlet verlet/lrt/intel verlet/split * Minimize styles: cg fire hftn quickmin sd * Pair styles: adp adp/omp agni agni/omp airebo airebo/intel airebo/morse airebo/morse/intel airebo/morse/omp airebo/omp atm beck beck/omp body/nparticle body/rounded/polygon body/rounded/polyhedron bop born born/coul/dsf born/coul/dsf/cs born/coul/long born/coul/long/cs born/coul/long/omp born/coul/msm born/coul/msm/omp born/coul/wolf born/coul/wolf/cs born/coul/wolf/omp born/omp brownian brownian/omp brownian/poly brownian/poly/omp buck buck6d/coul/gauss/dsf buck6d/coul/gauss/long buck/coul/cut buck/coul/cut/intel buck/coul/cut/omp buck/coul/long buck/coul/long/cs buck/coul/long/intel buck/coul/long/omp buck/coul/msm buck/coul/msm/omp buck/intel buck/long/coul/long buck/long/coul/long/omp buck/mdf buck/omp colloid colloid/omp comb comb3 comb/omp coul/cut coul/cut/omp coul/cut/soft coul/cut/soft/omp coul/debye coul/debye/omp coul/diel coul/diel/omp coul/dsf coul/dsf/omp coul/long coul/long/cs coul/long/omp coul/long/soft coul/long/soft/omp coul/msm coul/msm/omp coul/shield coul/streitz coul/wolf coul/wolf/cs coul/wolf/omp dpd dpd/fdt dpd/fdt/energy dpd/intel dpd/omp dpd/tstat dpd/tstat/omp dsmc eam eam/alloy eam/alloy/intel eam/alloy/omp eam/alloy/opt eam/cd eam/cd/old eam/cd/omp eam/cd/old/omp eam/fs eam/fs/intel eam/fs/omp eam/fs/opt eam/intel eam/omp eam/opt edip edip/multi edip/omp edpd eff/cut eim eim/omp exp6/rx extep fluidmembrane gauss gauss/cut gauss/cut/omp gauss/omp gayberne gayberne/intel gayberne/omp gran/hertz/history gran/hertz/history/omp gran/hooke gran/hooke/history gran/hooke/history/omp gran/hooke/omp gw gw/zbl hbond/dreiding/lj hbond/dreiding/lj/omp hbond/dreiding/morse hbond/dreiding/morse/omp hybrid hybrid/overlay ilp/graphene/hbn kolmogorov/crespi/full kolmogorov/crespi/z lcbop lennard/mdf line/lj list lj96/cut lj96/cut/omp lj/charmm/coul/charmm lj/charmm/coul/charmm/implicit lj/charmm/coul/charmm/implicit/omp lj/charmm/coul/charmm/intel lj/charmm/coul/charmm/omp lj/charmm/coul/long lj/charmm/coul/long/intel lj/charmm/coul/long/omp lj/charmm/coul/long/opt lj/charmm/coul/long/soft lj/charmm/coul/long/soft/omp 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/cubic lj/cubic/omp lj/cut lj/cut/coul/cut lj/cut/coul/cut/omp lj/cut/coul/cut/soft lj/cut/coul/cut/soft/omp lj/cut/coul/debye lj/cut/coul/debye/omp lj/cut/coul/dsf lj/cut/coul/dsf/omp lj/cut/coul/long lj/cut/coul/long/cs lj/cut/coul/long/intel lj/cut/coul/long/omp lj/cut/coul/long/opt lj/cut/coul/long/soft lj/cut/coul/long/soft/omp lj/cut/coul/msm lj/cut/coul/msm/omp lj/cut/coul/wolf lj/cut/coul/wolf/omp lj/cut/dipole/cut lj/cut/dipole/cut/omp lj/cut/dipole/long lj/cut/intel lj/cut/omp lj/cut/opt lj/cut/soft lj/cut/soft/omp lj/cut/thole/long lj/cut/thole/long/omp lj/cut/tip4p/cut lj/cut/tip4p/cut/omp lj/cut/tip4p/long lj/cut/tip4p/long/omp lj/cut/tip4p/long/opt lj/cut/tip4p/long/soft lj/cut/tip4p/long/soft/omp lj/expand lj/expand/coul/long lj/expand/omp lj/gromacs lj/gromacs/coul/gromacs lj/gromacs/coul/gromacs/omp lj/gromacs/omp lj/long/coul/long lj/long/coul/long/intel lj/long/coul/long/omp lj/long/coul/long/opt lj/long/dipole/long lj/long/tip4p/long lj/long/tip4p/long/omp lj/mdf lj/sdk lj/sdk/coul/long lj/sdk/coul/long/omp lj/sdk/coul/msm lj/sdk/coul/msm/omp lj/sdk/omp lj/sf/dipole/sf lj/sf/dipole/sf/omp lj/smooth lj/smooth/linear lj/sf lj/smooth/linear/omp lj/sf/omp lj/smooth/omp lubricate lubricateU lubricateU/poly lubricate/omp lubricate/poly lubricate/poly/omp mdpd mdpd/rhosum meam/spline meam/spline/omp meam/sw/spline meam/c mgpt mie/cut momb morse morse/omp morse/opt morse/smooth/linear morse/smooth/linear/omp morse/soft multi/lucy multi/lucy/rx nb3b/harmonic nm/cut nm/cut/coul/cut nm/cut/coul/cut/omp nm/cut/coul/long nm/cut/coul/long/omp nm/cut/omp oxdna2/coaxstk oxdna2/dh oxdna2/excv oxdna2/stk oxdna/coaxstk oxdna/excv oxdna/hbond oxdna2/hbond oxdna/stk oxdna/xstk oxdna2/xstk peri/eps peri/lps peri/lps/omp peri/pmb peri/pmb/omp peri/ves polymorphic reax/c reax/c/omp rebo rebo/intel rebo/omp resquared resquared/omp sdpd/taitwater/isothermal smtbq snap soft soft/omp sph/heatconduction sph/idealgas sph/lj sph/rhosum sph/taitwater sph/taitwater/morris spin/dmi spin/exchange spin/magelec spin/neel srp sw sw/intel sw/omp table table/omp table/rx tdpd tersoff tersoff/intel tersoff/mod tersoff/mod/c tersoff/mod/c/omp tersoff/mod/omp tersoff/omp tersoff/table tersoff/table/omp tersoff/zbl tersoff/zbl/omp thole tip4p/cut tip4p/cut/omp tip4p/long tip4p/long/omp tip4p/long/soft tip4p/long/soft/omp tri/lj ufm ufm/omp ufm/opt vashishta vashishta/omp vashishta/table vashishta/table/omp yukawa yukawa/colloid yukawa/colloid/omp yukawa/omp zbl zbl/omp zero * Bond styles: class2 class2/omp fene fene/expand fene/expand/omp fene/intel fene/omp gromos gromos/omp harmonic harmonic1 harmonic/intel harmonic/omp harmonic/shift harmonic/shift/cut harmonic/shift/cut/omp harmonic/shift/omp hybrid morse morse/omp nonlinear nonlinear/omp oxdna2/fene oxdna/fene quartic quartic/omp table table/omp zero * Angle styles: charmm charmm/intel charmm/omp class2 class2/omp class2/p6 cosine cosine/buck6d 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 dipole dipole/omp fourier fourier/omp fourier/simple fourier/simple/omp harmonic harmonic/intel harmonic/omp hybrid quartic quartic/omp sdk sdk/omp table table/omp zero * Dihedral styles: charmm charmm/intel charmm/omp charmmfsw class2 class2/omp cosine/shift/exp cosine/shift/exp/omp fourier fourier/intel fourier/omp harmonic harmonic/intel harmonic/omp helix helix/omp hybrid multi/harmonic multi/harmonic/omp nharmonic nharmonic/omp opls opls/intel opls/omp quadratic quadratic/omp spherical table table/cut table/omp zero * Improper styles: class2 class2/omp cossq cossq/omp cvff cvff/intel cvff/omp distance fourier fourier/omp harmonic harmonic/intel harmonic/omp hybrid inversion/harmonic ring ring/omp umbrella umbrella/omp zero * KSpace styles: ewald ewald/disp ewald/omp msm msm/cg msm/cg/omp msm/omp pppm pppm/cg pppm/cg/omp pppm/disp pppm/disp/intel pppm/disp/omp pppm/disp/tip4p pppm/disp/tip4p/omp pppm/intel pppm/omp pppm/stagger pppm/tip4p pppm/tip4p/omp * Fix styles adapt adapt/fep addforce addtorque append/atoms atom/swap ave/atom ave/chunk ave/correlate ave/correlate/long ave/histo ave/histo/weight ave/time aveforce balance bocs bond/break bond/create bond/react bond/swap box/relax cmap controller deform deposit ave/spatial ave/spatial/sphere dpd/energy drag drude drude/transform/direct drude/transform/inverse dt/reset edpd/source efield ehex enforce2d eos/cv eos/table eos/table/rx evaporate external ffl filter/corotate flow/gauss freeze gcmc gld gle gravity gravity/omp grem halt heat hyper/global hyper/local imd indent ipi langevin langevin/drude langevin/eff langevin/spin lineforce manifoldforce meso meso/move meso/stationary momentum move msst mvv/dpd mvv/edpd mvv/tdpd neb nph nph/asphere nph/asphere/omp nph/body nph/eff nph/omp nph/sphere nph/sphere/omp nphug npt npt/asphere npt/asphere/omp npt/body npt/eff npt/intel npt/omp npt/sphere npt/sphere/omp npt/uef nve nve/asphere nve/asphere/intel nve/asphere/noforce nve/body nve/dot nve/dotc/langevin nve/eff nve/intel nve/limit nve/line nve/manifold/rattle nve/noforce nve/omp nve/sphere nve/sphere/omp nve/spin nve/tri nvk nvt nvt/asphere nvt/asphere/omp nvt/body nvt/eff nvt/intel nvt/manifold/rattle nvt/omp nvt/sllod nvt/sllod/eff nvt/sllod/intel nvt/sllod/omp nvt/sphere nvt/sphere/omp nvt/uef oneway orient/bcc orient/fcc phonon pimd planeforce pour precession/spin press/berendsen print property/atom qbmsst qeq/comb qeq/comb/omp qeq/dynamic qeq/fire qeq/point qeq/reax qeq/reax/omp qeq/shielded qeq/slater qtb rattle reax/c/bonds reax/c/species recenter restrain rhok rigid rigid/meso 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 rx saed/vtk setforce shake shardlow smd spring spring/chunk spring/rg spring/self srd store/force store/state tdpd/source temp/berendsen temp/csld temp/csvr temp/rescale temp/rescale/eff tfmc thermal/conductivity ti/spring tmd ttm ttm/mod tune/kspace vector viscosity viscous wall/body/polygon wall/body/polyhedron wall/colloid wall/ees wall/gran wall/gran/omp wall/gran/region wall/harmonic wall/lj1043 wall/lj126 wall/lj93 wall/piston wall/reflect wall/region wall/region/ees wall/srd * Compute styles: ackland/atom adf aggregate/atom angle angle/local angmom/chunk basal/atom body/local bond bond/local centro/atom chunk/atom chunk/spread/atom cluster/atom cna/atom cnp/atom com com/chunk contact/atom coord/atom damage/atom dihedral dihedral/local dilatation/atom dipole/chunk displace/atom dpd dpd/atom edpd/temp/atom entropy/atom erotate/asphere erotate/rigid erotate/sphere erotate/sphere/atom event/displace fep force/tally fragment/atom global/atom group/group gyration gyration/chunk heat/flux heat/flux/tally hexorder/atom improper improper/local inertia/chunk ke ke/atom ke/atom/eff ke/eff ke/rigid meso/e/atom meso/rho/atom meso/t/atom msd msd/chunk msd/nongauss omega/chunk orientorder/atom pair pair/local pe pe/atom pe/mol/tally pe/tally plasticity/atom pressure pressure/cylinder pressure/uef property/atom property/chunk property/local ptm/atom rdf reduce reduce/chunk reduce/region rigid/local saed slice sna/atom snad/atom snav/atom spin stress/atom stress/mop stress/mop/profile stress/tally tdpd/cc/atom temp temp/asphere temp/body temp/chunk temp/com temp/cs temp/deform temp/deform/eff temp/drude temp/eff temp/partial temp/profile temp/ramp temp/region temp/region/eff temp/rotate temp/sphere temp/uef ti torque/chunk vacf vcm/chunk xrd * Region styles: block cone cylinder intersect plane prism sphere union * Dump styles: atom cfg cfg/uef custom dcd image local movie xtc xyz * Command styles balance change_box create_atoms create_bonds create_box delete_atoms delete_bonds displace_atoms hyper info minimize neb prd read_data read_dump read_restart replicate rerun reset_ids run set tad temper temper/grem temper/npt velocity write_coeff write_data write_dump write_restart