LAMMPS Users Manual18 Mar 2015 version

http://lammps.sandia.gov - Sandia National LaboratoriesCopyright (2003) Sandia Corporation. This software and manual is distributed under the GNU General Public License.

Table of ContentsLAMMPS Documentation.............................................................................................................................1

18 Mar 2015 version................................................................................................................................1Version info:.....................................................................................................................................1

1. Introduction.........................................................................................................................................41.1 What is LAMMPS......................................................................................................................41.2 LAMMPS features......................................................................................................................5General features................................................................................................................................5Particle and model types...................................................................................................................5Force fields........................................................................................................................................5Atom creation....................................................................................................................................6Ensembles, constraints, and boundary conditions............................................................................6Integrators.........................................................................................................................................7Diagnostics........................................................................................................................................7Output...............................................................................................................................................7Multi-replica models.........................................................................................................................7Pre- and post-processing...................................................................................................................7Specialized features..........................................................................................................................71.3 LAMMPS non-features...............................................................................................................81.4 Open source distribution.............................................................................................................91.5 Acknowledgments and citations...............................................................................................10

2. Getting Started...................................................................................................................................122.1 What's in the LAMMPS distribution........................................................................................122.2 Making LAMMPS....................................................................................................................132.3 Making LAMMPS with optional packages..............................................................................202.4 Building LAMMPS via the Make.py script..............................................................................252.5 Building LAMMPS as a library................................................................................................272.6 Running LAMMPS...................................................................................................................282.7 Command-line options..............................................................................................................302.8 LAMMPS screen output...........................................................................................................362.9 Tips for users of previous LAMMPS versions.........................................................................37

3. Commands.........................................................................................................................................393.1 LAMMPS input script...............................................................................................................393.2 Parsing rules..............................................................................................................................403.3 Input script structure.................................................................................................................413.4 Commands listed by category...................................................................................................423.5 Individual commands................................................................................................................43Fix styles.........................................................................................................................................44Compute styles................................................................................................................................45Pair_style potentials........................................................................................................................45Bond_style potentials......................................................................................................................46Angle_style potentials.....................................................................................................................47Dihedral_style potentials................................................................................................................47Improper_style potentials................................................................................................................47Kspace solvers................................................................................................................................48

4. Packages............................................................................................................................................494.1 Standard packages.....................................................................................................................494.2 User packages...........................................................................................................................51USER-ATC package.......................................................................................................................52

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Table of ContentsUSER-AWPMD package................................................................................................................52USER-CG-CMM package..............................................................................................................53USER-COLVARS package............................................................................................................53USER-CUDA package....................................................................................................................54USER-EFF package........................................................................................................................54USER-FEP package........................................................................................................................55USER-INTEL package...................................................................................................................55USER-LB package..........................................................................................................................55USER-MISC package.....................................................................................................................55USER-MOLFILE package..............................................................................................................56USER-OMP package......................................................................................................................56USER-PHONON package..............................................................................................................56USER-QMMM package.................................................................................................................56USER-REAXC package.................................................................................................................57USER-SPH package........................................................................................................................57

5. Accelerating LAMMPS performance................................................................................................585.1 Measuring performance............................................................................................................585.2 General strategies......................................................................................................................595.3 Packages with optimized styles................................................................................................605.4 Comparison of various accelerator packages............................................................................62

6. How-to discussions............................................................................................................................646.1 Restarting a simulation.............................................................................................................646.2 2d simulations...........................................................................................................................666.3 CHARMM, AMBER, and DREIDING force fields.................................................................666.4 Running multiple simulations from one input script................................................................676.5 Multi-replica simulations..........................................................................................................696.6 Granular models........................................................................................................................696.7 TIP3P water model...................................................................................................................706.8 TIP4P water model...................................................................................................................716.9 SPC water model.......................................................................................................................736.10 Coupling LAMMPS to other codes........................................................................................736.11 Visualizing LAMMPS snapshots............................................................................................746.12 Triclinic (non-orthogonal) simulation boxes..........................................................................756.13 NEMD simulations.................................................................................................................796.14 Finite-size spherical and aspherical particles..........................................................................796.15 Output from LAMMPS (thermo, dumps, computes, fixes, variables)....................................836.16 Thermostatting, barostatting, and computing temperature.....................................................876.17 Walls.......................................................................................................................................896.18 Elastic constants......................................................................................................................906.19 Library interface to LAMMPS................................................................................................916.20 Calculating thermal conductivity............................................................................................926.21 Calculating viscosity...............................................................................................................936.22 Calculating a diffusion coefficient..........................................................................................946.23 Using chunks to calculate system properties..........................................................................956.24 Setting parameters for the kspace_style pppm/disp command...............................................976.25 Adiabatic core/shell model.....................................................................................................99

7. Example problems...........................................................................................................................1038. Performance & scalability...............................................................................................................105

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Table of Contents9. Additional tools...............................................................................................................................106

amber2lmp tool.............................................................................................................................107binary2txt tool...............................................................................................................................107ch2lmp tool...................................................................................................................................107chain tool.......................................................................................................................................107colvars tools..................................................................................................................................107createatoms tool............................................................................................................................108data2xmovie tool...........................................................................................................................108eam database tool..........................................................................................................................108eam generate tool..........................................................................................................................108eff tool...........................................................................................................................................109emacs tool.....................................................................................................................................109fep tool..........................................................................................................................................109i-pi tool..........................................................................................................................................109ipp tool..........................................................................................................................................109kate tool.........................................................................................................................................109lmp2arc tool..................................................................................................................................110lmp2cfg tool..................................................................................................................................110lmp2vmd tool................................................................................................................................110matlab tool....................................................................................................................................110micelle2d tool................................................................................................................................110moltemplate tool...........................................................................................................................110msi2lmp tool.................................................................................................................................111phonon tool...................................................................................................................................111polymer bonding tool....................................................................................................................111pymol_asphere tool.......................................................................................................................111python tool....................................................................................................................................111reax tool........................................................................................................................................112restart2data tool.............................................................................................................................112vim tool.........................................................................................................................................112xmgrace tool..................................................................................................................................113xmovie tool...................................................................................................................................113

10. Modifying & extending LAMMPS...............................................................................................11410.1 Atom styles...........................................................................................................................11510.2 Bond, angle, dihedral, improper potentials...........................................................................11710.3 Compute styles......................................................................................................................11710.4 Dump styles..........................................................................................................................11810.5 Dump custom output options................................................................................................11810.6 Fix styles...............................................................................................................................11810.7 Input script commands..........................................................................................................12010.8 Kspace computations............................................................................................................12110.9 Minimization styles...............................................................................................................12110.10 Pairwise potentials..............................................................................................................12110.11 Region styles.......................................................................................................................12210.11 Body styles..........................................................................................................................12210.13 Thermodynamic output options..........................................................................................12210.14 Variable options..................................................................................................................12310.15 Submitting new features for inclusion in LAMMPS..........................................................123

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Table of Contents11. Python interface to LAMMPS.......................................................................................................126

11.1 Overview of running LAMMPS from Python......................................................................12611.2 Overview of using Python from a LAMMPS script.............................................................12711.3 Building LAMMPS as a shared library................................................................................12811.4 Installing the Python wrapper into Python............................................................................12811.5 Extending Python with MPI to run in parallel......................................................................12911.6 Testing the Python-LAMMPS interface...............................................................................13111.7 Using LAMMPS from Python..............................................................................................13211.8 Example Python scripts that use LAMMPS.........................................................................136

12. Errors.............................................................................................................................................13812.1 Common problems................................................................................................................13812.2 Reporting bugs......................................................................................................................13912.3 Error & warning messages....................................................................................................139Errors:...........................................................................................................................................140Warnings:......................................................................................................................................235

13. Future and history..........................................................................................................................24413.1 Coming attractions................................................................................................................24413.2 Past versions..........................................................................................................................2445.3.1 USER-CUDA package.........................................................................................................2465.3.2 GPU package.......................................................................................................................2505.3.3 USER-INTEL package........................................................................................................2545.3.4 KOKKOS package...............................................................................................................2595.3.5 USER-OMP package...........................................................................................................2675.3.6 OPT package........................................................................................................................270

angle_style charmm command............................................................................................................272angle_style charmm/kk command.......................................................................................................272angle_style charmm/omp command....................................................................................................272angle_style class2 command...............................................................................................................274angle_style class2/omp command.......................................................................................................274angle_coeff command.........................................................................................................................276angle_style cosine command...............................................................................................................278angle_style cosine/omp command.......................................................................................................278angle_style cosine/delta command......................................................................................................280angle_style cosine/delta/omp command..............................................................................................280angle_style cosine/periodic command.................................................................................................282angle_style cosine/periodic/omp command........................................................................................282angle_style cosine/shift command.......................................................................................................284angle_style cosine/shift/omp command..............................................................................................284angle_style cosine/shift/exp command................................................................................................286angle_style cosine/shift/exp/omp command........................................................................................286angle_style cosine/squared command.................................................................................................288angle_style cosine/squared/omp command.........................................................................................288angle_style dipole command...............................................................................................................290angle_style dipole/omp command.......................................................................................................290angle_style fourier command..............................................................................................................292angle_style fourier/omp command......................................................................................................292angle_style fourier/simple command..................................................................................................294angle_style fourier/simple/omp command..........................................................................................294

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Table of Contentsangle_style harmonic command..........................................................................................................296angle_style harmonic/kk command.....................................................................................................296angle_style harmonic/omp command..................................................................................................296angle_style hybrid command...............................................................................................................298angle_style none command.................................................................................................................300angle_style quartic command..............................................................................................................301angle_style quartic/omp command......................................................................................................301angle_style sdk command....................................................................................................................303angle_style command..........................................................................................................................304angle_style table command.................................................................................................................306angle_style table/omp command.........................................................................................................306atom_modify command.......................................................................................................................309atom_style command...........................................................................................................................312balance command................................................................................................................................316Body particles......................................................................................................................................321bond_style class2 command................................................................................................................324bond_style class2/omp command........................................................................................................324bond_coeff command..........................................................................................................................326bond_style fene command...................................................................................................................328bond_style fene/kk command..............................................................................................................328bond_style fene/omp command...........................................................................................................328bond_style fene/expand command......................................................................................................330bond_style fene/expand/omp command..............................................................................................330bond_style harmonic command...........................................................................................................332bond_style harmonic/kk command......................................................................................................332bond_style harmonic/omp command..................................................................................................332bond_style harmonic/shift command..................................................................................................334bond_style harmonic/shift/omp command..........................................................................................334bond_style harmonic/shift/cut command............................................................................................336bond_style harmonic/shift/cut/omp command....................................................................................336bond_style hybrid command...............................................................................................................338bond_style morse command................................................................................................................340bond_style morse/omp command........................................................................................................340bond_style none command..................................................................................................................342bond_style nonlinear command...........................................................................................................343bond_style nonlinear/omp command..................................................................................................343bond_style quartic command...............................................................................................................345bond_style quartic/omp command......................................................................................................345bond_style command...........................................................................................................................347bond_style table command..................................................................................................................349bond_style table/omp command..........................................................................................................349boundary command.............................................................................................................................352box command......................................................................................................................................354change_box command.........................................................................................................................355clear command.....................................................................................................................................360comm_modify command.....................................................................................................................361comm_style command.........................................................................................................................363compute command...............................................................................................................................364

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Table of Contentscompute ackland/atom command........................................................................................................368compute angle/local command............................................................................................................370compute angmom/chunk command.....................................................................................................372compute basal/atom command............................................................................................................374compute body/local command.............................................................................................................376compute bond/local command.............................................................................................................378compute centro/atom command..........................................................................................................380compute chunk/atom command...........................................................................................................382compute cluster/atom command..........................................................................................................390compute cna/atom command...............................................................................................................391compute com command.......................................................................................................................393compute com/chunk command............................................................................................................394compute contact/atom command.........................................................................................................396compute coord/atom command...........................................................................................................397compute damage/atom command........................................................................................................399compute dihedral/local command........................................................................................................400compute dilatation/atom command.....................................................................................................401compute displace/atom command.......................................................................................................402compute erotate/asphere command.....................................................................................................403compute erotate/rigid command..........................................................................................................404compute erotate/sphere command.......................................................................................................405compute erotate/sphere/atom command..............................................................................................406compute event/displace command.......................................................................................................407compute fep command........................................................................................................................408compute group/group command..........................................................................................................412compute gyration command................................................................................................................414compute gyration/chunk command.....................................................................................................416compute heat/flux command...............................................................................................................418compute improper/local command......................................................................................................422compute inertia/chunk command........................................................................................................423compute ke command..........................................................................................................................425compute ke/atom command.................................................................................................................426compute ke/atom/eff command...........................................................................................................427compute ke/eff command....................................................................................................................429compute ke/rigid command.................................................................................................................431compute meso_e/atom command........................................................................................................432compute meso_rho/atom command.....................................................................................................433compute meso_t/atom command.........................................................................................................434compute_modify command.................................................................................................................435compute msd command.......................................................................................................................436compute msd/chunk command............................................................................................................438compute msd/nongauss command.......................................................................................................440compute omega/chunk command........................................................................................................442compute pair command.......................................................................................................................444compute pair/local command..............................................................................................................446compute pe command..........................................................................................................................448compute pe/cuda command.................................................................................................................448compute pe/atom command.................................................................................................................450

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Table of Contentscompute plasticity/atom command......................................................................................................452compute pressure command................................................................................................................453compute pressure/cuda command........................................................................................................453compute property/atom command.......................................................................................................456compute property/chunk command.....................................................................................................459compute property/local command.......................................................................................................461compute rdf command.........................................................................................................................463compute reduce command...................................................................................................................466compute reduce/region command........................................................................................................466compute slice command......................................................................................................................469compute sna/atom command...............................................................................................................471compute snad/atom command.............................................................................................................471compute snav/atom command.............................................................................................................471compute stress/atom command............................................................................................................476compute temp command......................................................................................................................479compute temp/cuda command.............................................................................................................479compute temp/asphere command........................................................................................................481compute temp/chunk command...........................................................................................................484compute temp/com command..............................................................................................................488compute temp/cs command.................................................................................................................490compute temp/deform command.........................................................................................................492compute temp/deform/eff command...................................................................................................494compute temp/eff command................................................................................................................495compute temp/partial command..........................................................................................................497compute temp/partial/cuda command..................................................................................................497compute temp/profile command..........................................................................................................499compute temp/ramp command............................................................................................................502compute temp/region command..........................................................................................................504compute temp/region/eff command.....................................................................................................506compute temp/rotate command...........................................................................................................507compute temp/sphere command..........................................................................................................509compute ti command...........................................................................................................................511compute torque/chunk command........................................................................................................513compute vacf command.......................................................................................................................515compute vcm/chunk command............................................................................................................517compute voronoi/atom command........................................................................................................519create_atoms command.......................................................................................................................522create_bonds command.......................................................................................................................527create_box command...........................................................................................................................529delete_atoms command.......................................................................................................................531delete_bonds command.......................................................................................................................534dielectric command.............................................................................................................................537dihedral_style charmm command........................................................................................................538dihedral_style charmm/kk command..................................................................................................538dihedral_style charmm/omp command...............................................................................................538dihedral_style class2 command...........................................................................................................540dihedral_style class2/omp command...................................................................................................540dihedral_coeff command.....................................................................................................................544

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Table of Contentsdihedral_style cosine/shift/exp command...........................................................................................546dihedral_style cosine/shift/exp/omp command...................................................................................546dihedral_style fourier command..........................................................................................................548dihedral_style fourier/omp command..................................................................................................548dihedral_style harmonic command......................................................................................................550dihedral_style harmonic/omp command.............................................................................................550dihedral_style helix command.............................................................................................................552dihedral_style helix/omp command....................................................................................................552dihedral_style hybrid command..........................................................................................................554dihedral_style multi/harmonic command............................................................................................556dihedral_style multi/harmonic/omp command....................................................................................556dihedral_style nharmonic command....................................................................................................558dihedral_style nharmonic/omp command...........................................................................................558dihedral_style none command.............................................................................................................560dihedral_style opls command..............................................................................................................561dihedral_style opls/kk command.........................................................................................................561dihedral_style opls/omp command......................................................................................................561dihedral_style quadratic command......................................................................................................563dihedral_style quadratic/omp command..............................................................................................563dihedral_style command......................................................................................................................565dihedral_style table command.............................................................................................................567dihedral_style table/omp command.....................................................................................................567dimension command............................................................................................................................570displace_atoms command....................................................................................................................571dump command...................................................................................................................................573dump image command........................................................................................................................573dump movie command........................................................................................................................573dump molfile command.......................................................................................................................573dump image command........................................................................................................................581dump movie command........................................................................................................................581dump_modify command......................................................................................................................589dump molfile command.......................................................................................................................600echo command.....................................................................................................................................602fix command........................................................................................................................................603fix adapt command..............................................................................................................................608fix adapt/fep command........................................................................................................................612fix addforce command.........................................................................................................................616fix addforce/cuda command................................................................................................................616fix addtorque command.......................................................................................................................619fix append/atoms command.................................................................................................................621fix atc command..................................................................................................................................623fix atom_swap command.....................................................................................................................628fix ave/atom command........................................................................................................................631fix ave/chunk command......................................................................................................................633fix ave/correlate command..................................................................................................................639fix ave/histo command........................................................................................................................644fix ave/spatial command......................................................................................................................649fix ave/spatial/sphere command..........................................................................................................655

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Table of Contentsfix ave/time command.........................................................................................................................660fix aveforce command.........................................................................................................................665fix aveforce/cuda command................................................................................................................665fix balance command...........................................................................................................................667fix bond/break command.....................................................................................................................672fix bond/create command....................................................................................................................675fix bond/swap command......................................................................................................................679fix box/relax command........................................................................................................................682fix colvars command...........................................................................................................................687fix deform command...........................................................................................................................689fix deposit command...........................................................................................................................697fix drag command................................................................................................................................701fix dt/reset command...........................................................................................................................702fix efield command..............................................................................................................................704fix enforce2d command.......................................................................................................................707fix enforce2d/cuda command..............................................................................................................707fix evaporate command.......................................................................................................................708fix external command..........................................................................................................................710fix freeze command.............................................................................................................................713fix freeze/cuda command....................................................................................................................713fix gcmc command..............................................................................................................................715fix gld command..................................................................................................................................720fix gle command..................................................................................................................................723fix gravity command............................................................................................................................726fix gravity/cuda command...................................................................................................................726fix gravity/omp command...................................................................................................................726fix heat command................................................................................................................................729fix imd command.................................................................................................................................731fix indent command.............................................................................................................................734fix ipi command...................................................................................................................................737fix langevin command.........................................................................................................................739fix langevin/kk command....................................................................................................................739fix langevin/eff command....................................................................................................................744fix lb/fluid command...........................................................................................................................746fix lb/momentum command................................................................................................................752fix lb/pc command...............................................................................................................................754fix lb/rigid/pc/sphere command...........................................................................................................755fix lb/viscous command.......................................................................................................................757fix lineforce command.........................................................................................................................759fix meso command..............................................................................................................................760fix meso/stationary command..............................................................................................................761fix_modify command..........................................................................................................................762fix momentum command.....................................................................................................................763fix move command..............................................................................................................................765 fix msst command...............................................................................................................................769fix neb command.................................................................................................................................772fix nvt command..................................................................................................................................774fix nvt/cuda command.........................................................................................................................774

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Table of Contentsfix nvt/omp command..........................................................................................................................774fix npt command..................................................................................................................................774fix npt/cuda command.........................................................................................................................774fix npt/omp command..........................................................................................................................774fix nph command.................................................................................................................................774fix nph/omp command.........................................................................................................................774fix nvt/eff command............................................................................................................................783fix npt/eff command............................................................................................................................783fix nph/eff command...........................................................................................................................783fix nph/asphere command....................................................................................................................786fix nph/asphere/omp command...........................................................................................................786fix nph/sphere command.....................................................................................................................789fix nph/sphere/omp command.............................................................................................................789fix nphug command.............................................................................................................................792fix nphug/omp command.....................................................................................................................792fix npt/asphere command....................................................................................................................796fix npt/asphere/omp command............................................................................................................796fix npt/sphere command......................................................................................................................799fix npt/sphere/omp command..............................................................................................................799fix nve command.................................................................................................................................802fix nve/cuda command........................................................................................................................802fix nve/kk command............................................................................................................................802fix nve/omp command.........................................................................................................................802fix nve/asphere command....................................................................................................................804fix nve/asphere/noforce command......................................................................................................805fix nve/body command........................................................................................................................806fix nve/eff command............................................................................................................................807fix nve/limit command........................................................................................................................808fix nve/line command..........................................................................................................................810fix nve/noforce command....................................................................................................................811fix nve/sphere command......................................................................................................................812fix nve/sphere/omp command.............................................................................................................812fix nve/tri command............................................................................................................................814fix nvt/asphere command....................................................................................................................815fix nvt/asphere/omp command............................................................................................................815fix nvt/sllod command.........................................................................................................................818fix nvt/sllod/omp command.................................................................................................................818fix nvt/sllod/eff command...................................................................................................................821fix nvt/sphere command......................................................................................................................823fix nvt/sphere/omp command..............................................................................................................823fix oneway command..........................................................................................................................826fix orient/fcc command........................................................................................................................827fix phonon command...........................................................................................................................831fix pimd command...............................................................................................................................834fix planeforce command......................................................................................................................838fix poems.............................................................................................................................................839fix pour command................................................................................................................................841fix press/berendsen command.............................................................................................................845

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Table of Contentsfix print command...............................................................................................................................848fix property/atom command................................................................................................................850fix qeq/point command........................................................................................................................853fix qeq/shielded command...................................................................................................................853fix qeq/slater command.......................................................................................................................853fix qeq/dynamic command..................................................................................................................853fix qeq/comb command.......................................................................................................................856fix qeq/comb/omp command...............................................................................................................856fix qeq/reax command.........................................................................................................................858fix qmmm command............................................................................................................................860fix reax/bonds command.....................................................................................................................861fix reax/c/bonds command..................................................................................................................861fix reax/c/species command................................................................................................................862fix recenter command..........................................................................................................................865fix restrain command...........................................................................................................................867fix rigid command...............................................................................................................................870fix rigid/nve command........................................................................................................................870fix rigid/nvt command.........................................................................................................................870fix rigid/npt command.........................................................................................................................870fix rigid/nph command........................................................................................................................870fix rigid/small command......................................................................................................................870fix rigid/nve/small command...............................................................................................................870fix rigid/nvt/small command...............................................................................................................870fix rigid/npt/small command...............................................................................................................870fix rigid/nph/small command..............................................................................................................870fix setforce command..........................................................................................................................881fix setforce/cuda command..................................................................................................................881fix shake command..............................................................................................................................883fix shake/cuda command.....................................................................................................................883fix rattle command...............................................................................................................................883fix smd command................................................................................................................................887fix spring command.............................................................................................................................890fix spring/rg command........................................................................................................................892fix spring/self command......................................................................................................................894fix srd command..................................................................................................................................896fix store/force command......................................................................................................................902fix store/state command.......................................................................................................................903fix temp/berendsen command..............................................................................................................905fix temp/berendsen/cuda command.....................................................................................................905fix temp/csvr command.......................................................................................................................908fix temp/rescale command...................................................................................................................910fix temp/rescale/cuda command..........................................................................................................910fix temp/rescale/limit/cuda command.................................................................................................910fix temp/rescale/eff command.............................................................................................................913fix tfmc command................................................................................................................................915fix thermal/conductivity command......................................................................................................918fix ti/rs command.................................................................................................................................921fix ti/spring command..........................................................................................................................924

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Table of Contentsfix tmd command.................................................................................................................................927fix ttm command..................................................................................................................................929fix ttm/mod command.........................................................................................................................929fix tune/kspace command....................................................................................................................934fix vector command.............................................................................................................................936fix viscosity command.........................................................................................................................939fix viscous command...........................................................................................................................942fix viscous/cuda command..................................................................................................................942fix wall/lj93 command.........................................................................................................................944fix wall/lj126 command.......................................................................................................................944fix wall/lj1043 command.....................................................................................................................944fix wall/colloid command....................................................................................................................944fix wall/harmonic command................................................................................................................944fix wall/gran command........................................................................................................................949fix wall/piston command.....................................................................................................................952fix wall/reflect command.....................................................................................................................954fix wall/region command.....................................................................................................................957fix wall/srd command..........................................................................................................................961group command...................................................................................................................................964group2ndx command...........................................................................................................................968if command..........................................................................................................................................969improper_style class2 command.........................................................................................................972improper_style class2/omp command.................................................................................................972improper_coeff command...................................................................................................................975improper_style cossq command..........................................................................................................977improper_style cossq/omp command..................................................................................................977improper_style cvff command.............................................................................................................979improper_style cvff/omp command....................................................................................................979improper_style fourier command........................................................................................................981improper_style fourier/omp command................................................................................................981improper_style harmonic command....................................................................................................983improper_style harmonic/kk command...............................................................................................983improper_style harmonic/omp command............................................................................................983improper_style hybrid command.........................................................................................................985improper_style none command...........................................................................................................986improper_style ring command.............................................................................................................987improper_style ring/omp command....................................................................................................987improper_style command....................................................................................................................989improper_style umbrella command.....................................................................................................991improper_style umbrella/omp command.............................................................................................991include command.................................................................................................................................993jump command....................................................................................................................................994kspace_modify command....................................................................................................................996kspace_style command......................................................................................................................1001label command...................................................................................................................................1007lattice command.................................................................................................................................1008log command.....................................................................................................................................1012mass command..................................................................................................................................1013

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Table of Contentsmin_modify command.......................................................................................................................1015min_style command...........................................................................................................................1017minimize command...........................................................................................................................1019molecule command............................................................................................................................1023neb command.....................................................................................................................................1029neigh_modify command....................................................................................................................1035neighbor command............................................................................................................................1038newton command...............................................................................................................................1040next command...................................................................................................................................1041package command.............................................................................................................................1044pair_style adp command....................................................................................................................1053pair_style adp/omp command............................................................................................................1053pair_style airebo command................................................................................................................1056pair_style airebo/omp command.......................................................................................................1056pair_style rebo command..................................................................................................................1056pair_style rebo/omp command..........................................................................................................1056pair_style awpmd/cut command........................................................................................................1059pair_style beck command..................................................................................................................1061pair_style beck/gpu command...........................................................................................................1061pair_style beck/omp command..........................................................................................................1061pair_style body command..................................................................................................................1063pair_style bop command....................................................................................................................1065pair_style born command..................................................................................................................1071pair_style born/omp command..........................................................................................................1071pair_style born/gpu command...........................................................................................................1071pair_style born/coul/long command..................................................................................................1071pair_style born/coul/long/cuda command.........................................................................................1071pair_style born/coul/long/gpu command...........................................................................................1071pair_style born/coul/long/omp command..........................................................................................1071pair_style born/coul/msm command.................................................................................................1071pair_style born/coul/msm/omp command.........................................................................................1071pair_style born/coul/wolf command..................................................................................................1071pair_style born/coul/wolf/gpu command...........................................................................................1071pair_style born/coul/wolf/omp command..........................................................................................1071pair_style brownian command..........................................................................................................1074pair_style brownian/omp command..................................................................................................1074pair_style brownian/poly command..................................................................................................1074pair_style brownian/poly/omp command..........................................................................................1074pair_style buck command..................................................................................................................1076pair_style buck/cuda command.........................................................................................................1076pair_style buck/gpu command...........................................................................................................1076pair_style buck/kk command.............................................................................................................1076pair_style buck/omp command..........................................................................................................1076pair_style buck/coul/cut command....................................................................................................1076pair_style buck/coul/cut/cuda command...........................................................................................1076pair_style buck/coul/cut/gpu command.............................................................................................1076pair_style buck/coul/cut/omp command............................................................................................1076pair_style buck/coul/long command..................................................................................................1076

LAMMPS Users Manual

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Table of Contentspair_style buck/coul/long/cuda command.........................................................................................1076pair_style buck/coul/long/gpu command..........................................................................................1076pair_style buck/coul/long/omp command.........................................................................................1076pair_style buck/coul/msm command.................................................................................................1076pair_style buck/coul/msm/omp command.........................................................................................1076pair_style buck/long/coul/long command.........................................................................................1080pair_style buck/long/coul/long/omp command.................................................................................1080pair_style lj/charmm/coul/charmm command...................................................................................1083pair_style lj/charmm/coul/charmm/cuda command..........................................................................1083pair_style lj/charmm/coul/charmm/omp command...........................................................................1083pair_style lj/charmm/coul/charmm/implicit command.....................................................................1083pair_style lj/charmm/coul/charmm/implicit/cuda command.............................................................1083pair_style lj/charmm/coul/charmm/implicit/omp command.............................................................1083pair_style lj/charmm/coul/long command.........................................................................................1083pair_style lj/charmm/coul/long/cuda c