LAMMPS Users ManualLarge-scale Atomic/Molecular Massively Parallel Simulator

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

Version info:............................................................................................................................................11. Introduction.........................................................................................................................................4

1.1 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..............................................................................192.4 Building LAMMPS as a library................................................................................................212.5 Running LAMMPS...................................................................................................................222.6 Command-line options..............................................................................................................232.7 LAMMPS screen output...........................................................................................................272.8 Tips for users of previous LAMMPS versions.........................................................................28

3. Commands.........................................................................................................................................303.1 LAMMPS input script...............................................................................................................303.2 Parsing rules..............................................................................................................................313.3 Input script structure.................................................................................................................313.4 Commands listed by category...................................................................................................333.5 Individual commands................................................................................................................33Fix styles.........................................................................................................................................34Compute styles................................................................................................................................35Pair_style potentials........................................................................................................................35Bond_style potentials......................................................................................................................37Angle_style potentials.....................................................................................................................37Dihedral_style potentials................................................................................................................37Improper_style potentials................................................................................................................38Kspace solvers................................................................................................................................38

4. Packages............................................................................................................................................394.1 Standard packages.....................................................................................................................394.2 User packages...........................................................................................................................40USER-MISC package.....................................................................................................................41USER-ATC package.......................................................................................................................41USER-AWPMD package................................................................................................................41

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Table of ContentsUSER-CG-CMM package..............................................................................................................42USER-CUDA package....................................................................................................................42USER-EFF package........................................................................................................................43USER-EWALDN package..............................................................................................................43USER-OMP package......................................................................................................................44USER-REAXC package.................................................................................................................44USER-SPH package........................................................................................................................44

5. Accelerating LAMMPS performance................................................................................................465.1 OPT package.............................................................................................................................475.2 USER-OMP package................................................................................................................475.3 GPU package............................................................................................................................495.4 USER-CUDA package..............................................................................................................515.5 Comparison of GPU and USER-CUDA packages...................................................................53

6. How-to discussions............................................................................................................................566.1 Restarting a simulation.............................................................................................................566.2 2d simulations...........................................................................................................................586.3 CHARMM, AMBER, and DREIDING force fields.................................................................586.4 Running multiple simulations from one input script................................................................596.5 Multi-replica simulations..........................................................................................................616.6 Granular models........................................................................................................................616.7 TIP3P water model...................................................................................................................626.8 TIP4P water model...................................................................................................................636.9 SPC water model.......................................................................................................................646.10 Coupling LAMMPS to other codes........................................................................................656.11 Visualizing LAMMPS snapshots............................................................................................666.12 Triclinic (non-orthogonal) simulation boxes..........................................................................666.13 NEMD simulations.................................................................................................................696.14 Extended spherical and aspherical particles...........................................................................696.15 Output from LAMMPS (thermo, dumps, computes, fixes, variables)....................................726.16 Thermostatting, barostatting, and computing temperature.....................................................766.17 Walls.......................................................................................................................................786.18 Elastic constants......................................................................................................................796.19 Library interface to LAMMPS................................................................................................806.20 Calculating thermal conductivity............................................................................................816.21 Calculating viscosity...............................................................................................................82

7. Example problems.............................................................................................................................858. Performance & scalability.................................................................................................................879. Additional tools.................................................................................................................................88

amber2lmp tool...............................................................................................................................88binary2txt tool.................................................................................................................................89ch2lmp tool.....................................................................................................................................89chain tool.........................................................................................................................................89createatoms tool..............................................................................................................................89data2xmovie tool.............................................................................................................................90eam database tool............................................................................................................................90eam generate tool............................................................................................................................90eff tool.............................................................................................................................................90emacs tool.......................................................................................................................................90

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Table of Contentsipp tool............................................................................................................................................90lmp2arc tool....................................................................................................................................91lmp2cfg tool....................................................................................................................................91lmp2vmd tool..................................................................................................................................91matlab tool......................................................................................................................................91micelle2d tool..................................................................................................................................91msi2lmp tool...................................................................................................................................91pymol_asphere tool.........................................................................................................................92python tool......................................................................................................................................92reax tool..........................................................................................................................................92restart2data tool...............................................................................................................................92thermo_extract tool.........................................................................................................................93vim tool...........................................................................................................................................93xmovie tool.....................................................................................................................................93

10. Modifying & extending LAMMPS.................................................................................................9410.1 Atom styles.............................................................................................................................9510.2 Bond, angle, dihedral, improper potentials.............................................................................9610.3 Compute styles........................................................................................................................9710.4 Dump styles............................................................................................................................9710.5 Dump custom output options..................................................................................................9810.6 Fix styles.................................................................................................................................9810.7 Input script commands..........................................................................................................10010.8 Kspace computations............................................................................................................10010.9 Minimization styles...............................................................................................................10010.10 Pairwise potentials..............................................................................................................10110.11 Region styles.......................................................................................................................10110.12 Thermodynamic output options..........................................................................................10210.13 Variable options..................................................................................................................10210.14 Submitting new features for inclusion in LAMMPS..........................................................103

11. Python interface to LAMMPS.......................................................................................................10511.1 Extending Python with a serial version of LAMMPS..........................................................10611.2 Creating a shared MPI library...............................................................................................10711.3 Extending Python with a parallel version of LAMMPS.......................................................10711.4 Extending Python with MPI..................................................................................................10811.5 Testing the Python-LAMMPS interface...............................................................................10911.6 Using LAMMPS from Python..............................................................................................11011.7 Example Python scripts that use LAMMPS.........................................................................113

12. Errors.............................................................................................................................................11512.1 Common problems................................................................................................................11512.2 Reporting bugs......................................................................................................................11612.3 Error & warning messages....................................................................................................116Errors:...........................................................................................................................................117Warnings:......................................................................................................................................179

13. Future and history..........................................................................................................................18413.1 Coming attractions................................................................................................................18413.2 Past versions..........................................................................................................................184

angle_style charmm command............................................................................................................186angle_style charmm/omp command....................................................................................................186

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Table of Contentsangle_style class2 command...............................................................................................................188angle_style class2/omp command.......................................................................................................188angle_coeff command.........................................................................................................................190angle_style cosine command...............................................................................................................192angle_style cosine/omp command.......................................................................................................192angle_style cosine/delta command......................................................................................................194angle_style cosine/delta/omp command..............................................................................................194angle_style cosine/periodic command.................................................................................................196angle_style cosine/periodic/omp command........................................................................................196angle_style cosine/shift command.......................................................................................................198angle_style cosine/shift/omp command..............................................................................................198angle_style cosine/shift/exp command................................................................................................200angle_style cosine/shift/exp/omp command........................................................................................200angle_style cosine/squared command.................................................................................................202angle_style cosine/squared/omp command.........................................................................................202angle_style harmonic command..........................................................................................................204angle_style harmonic/omp command..................................................................................................204angle_style hybrid command...............................................................................................................206angle_style none command.................................................................................................................208angle_style sdk command....................................................................................................................209angle_style command..........................................................................................................................210angle_style table command.................................................................................................................212angle_style table/omp command.........................................................................................................212atom_modify command.......................................................................................................................215atom_style command...........................................................................................................................217bond_style class2 command................................................................................................................220bond_style class2/omp command........................................................................................................220bond_coeff command..........................................................................................................................222bond_style fene command...................................................................................................................224bond_style fene/omp command...........................................................................................................224bond_style fene/expand command......................................................................................................226bond_style fene/expand/omp command..............................................................................................226bond_style harmonic command...........................................................................................................228bond_style harmonic/omp command..................................................................................................228bond_style harmonic/shift command..................................................................................................230bond_style harmonic/shift/omp command..........................................................................................230bond_style harmonic/shift/cut command............................................................................................232bond_style harmonic/shift/cut/omp command....................................................................................232bond_style hybrid command...............................................................................................................234bond_style morse command................................................................................................................236bond_style morse/omp command........................................................................................................236bond_style none command..................................................................................................................238bond_style nonlinear command...........................................................................................................239bond_style nonlinear/omp command..................................................................................................239bond_style quartic command...............................................................................................................241bond_style quartic/omp command......................................................................................................241bond_style command...........................................................................................................................243bond_style table command..................................................................................................................245

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Table of Contentsbond_style table/omp command..........................................................................................................245boundary command.............................................................................................................................248change_box command.........................................................................................................................249clear command.....................................................................................................................................250communicate command.......................................................................................................................251compute command...............................................................................................................................253compute ackland/atom command........................................................................................................257compute angle/local command............................................................................................................259compute atom/molecule command......................................................................................................261compute bond/local command.............................................................................................................263compute centro/atom command..........................................................................................................265compute cluster/atom command..........................................................................................................267compute cna/atom command...............................................................................................................268compute com command.......................................................................................................................270compute com/molecule command.......................................................................................................271compute coord/atom command...........................................................................................................273compute damage/atom command........................................................................................................274compute dihedral/local command........................................................................................................275compute displace/atom command.......................................................................................................276compute erotate/asphere command.....................................................................................................278compute erotate/sphere command.......................................................................................................279compute event/displace command.......................................................................................................280compute group/group command..........................................................................................................281compute gyration command................................................................................................................282compute gyration/molecule command................................................................................................283compute heat/flux command...............................................................................................................285compute improper/local command......................................................................................................289compute ke command..........................................................................................................................290compute ke/atom command.................................................................................................................291compute ke/atom/eff command...........................................................................................................292compute ke/eff command....................................................................................................................294compute meso_e/atom command........................................................................................................296compute meso_rho/atom command.....................................................................................................297compute meso_t/atom command.........................................................................................................298compute_modify command.................................................................................................................299compute msd command.......................................................................................................................300compute msd/molecule command.......................................................................................................302compute pair command.......................................................................................................................304compute pair/local command..............................................................................................................306compute pe command..........................................................................................................................308compute pe/cuda command.................................................................................................................308compute pe/atom command.................................................................................................................310compute pressure command................................................................................................................312compute pressure/cuda command........................................................................................................312compute property/atom command.......................................................................................................314compute property/local command.......................................................................................................316compute property/molecule command................................................................................................318compute rdf command.........................................................................................................................319

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Table of Contentscompute reduce command...................................................................................................................321compute reduce/region command........................................................................................................321compute slice command......................................................................................................................324compute stress/atom command............................................................................................................326compute temp command......................................................................................................................328compute temp/cuda command.............................................................................................................328compute temp/asphere command........................................................................................................330compute temp/com command..............................................................................................................333compute temp/deform command.........................................................................................................335compute temp/deform/eff command...................................................................................................337compute temp/eff command................................................................................................................338compute temp/partial command..........................................................................................................340compute temp/partial/cuda command..................................................................................................340compute temp/profile command..........................................................................................................342compute temp/ramp command............................................................................................................344compute temp/region command..........................................................................................................346compute temp/region/eff command.....................................................................................................348compute temp/rotate command...........................................................................................................349compute temp/sphere command..........................................................................................................351compute ti command...........................................................................................................................353create_atoms command.......................................................................................................................355create_box command...........................................................................................................................358delete_atoms command.......................................................................................................................360delete_bonds command.......................................................................................................................362dielectric command.............................................................................................................................364dihedral_style charmm command........................................................................................................365dihedral_style charmm/omp command...............................................................................................365dihedral_style class2 command...........................................................................................................367dihedral_style class2/omp command...................................................................................................367dihedral_coeff command.....................................................................................................................371dihedral_style cosine/shift/exp command...........................................................................................373dihedral_style cosine/shift/exp/omp command...................................................................................373dihedral_style harmonic command......................................................................................................375dihedral_style harmonic/omp command.............................................................................................375dihedral_style helix command.............................................................................................................377dihedral_style helix/omp command....................................................................................................377dihedral_style hybrid command..........................................................................................................379dihedral_style multi/harmonic command............................................................................................381dihedral_style multi/harmonic/omp command....................................................................................381dihedral_style none command.............................................................................................................383dihedral_style opls command..............................................................................................................384dihedral_style opls/omp command......................................................................................................384dihedral_style command......................................................................................................................386dimension command............................................................................................................................388displace_atoms command....................................................................................................................389displace_box command.......................................................................................................................391dump command...................................................................................................................................394dump image command........................................................................................................................394

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Table of Contentsdump image command........................................................................................................................401dump_modify command......................................................................................................................408echo command.....................................................................................................................................416fix command........................................................................................................................................417fix adapt command..............................................................................................................................421fix addforce command.........................................................................................................................425fix addforce/cuda command................................................................................................................425fix addtorque command.......................................................................................................................428fix append_atoms command................................................................................................................430fix atc command..................................................................................................................................432fix ave/atom command........................................................................................................................436fix ave/correlate command..................................................................................................................438fix ave/histo command........................................................................................................................443fix ave/spatial command......................................................................................................................448fix ave/time command.........................................................................................................................453fix aveforce command.........................................................................................................................458fix aveforce/cuda command................................................................................................................458fix bond/break command.....................................................................................................................460fix bond/create command....................................................................................................................463fix bond/swap command......................................................................................................................466fix box/relax command........................................................................................................................469fix deform command...........................................................................................................................474fix deposit command...........................................................................................................................480fix drag command................................................................................................................................483fix dt/reset command...........................................................................................................................484fix efield command..............................................................................................................................486fix enforce2d command.......................................................................................................................487fix enforce2d/cuda command..............................................................................................................487fix evaporate command.......................................................................................................................488fix external command..........................................................................................................................490fix freeze command.............................................................................................................................492fix freeze/cuda command....................................................................................................................492fix gcmc command..............................................................................................................................494fix gravity command............................................................................................................................497fix gravity/cuda command...................................................................................................................497fix gravity/omp command...................................................................................................................497fix heat command................................................................................................................................499fix imd command.................................................................................................................................501fix indent command.............................................................................................................................504fix langevin command.........................................................................................................................507fix langevin/eff command....................................................................................................................511fix lineforce command.........................................................................................................................513fix meso command..............................................................................................................................514fix meso/stationary command..............................................................................................................515fix_modify command..........................................................................................................................516fix momentum command.....................................................................................................................517fix move command..............................................................................................................................519 fix msst command...............................................................................................................................522

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Table of Contentsfix neb command.................................................................................................................................525fix nvt command..................................................................................................................................527fix nvt/cuda command.........................................................................................................................527fix npt command..................................................................................................................................527fix npt/cuda command.........................................................................................................................527fix nph command.................................................................................................................................527fix nvt/eff command............................................................................................................................535fix npt/eff command............................................................................................................................535fix nph/eff command...........................................................................................................................535fix nph/asphere command....................................................................................................................538fix nph/sphere command.....................................................................................................................540fix nphug command.............................................................................................................................542fix npt/asphere command....................................................................................................................545fix npt/sphere command......................................................................................................................548fix nve command.................................................................................................................................550fix nve/cuda command........................................................................................................................550fix nve/asphere command....................................................................................................................551fix nve/asphere/noforce command......................................................................................................552fix nve/eff command............................................................................................................................553fix nve/limit command........................................................................................................................554fix nve/line command..........................................................................................................................556fix nve/noforce command....................................................................................................................557fix nve/sphere command......................................................................................................................558fix nve/sphere/omp command.............................................................................................................558fix nve/tri command............................................................................................................................560fix nvt/asphere command....................................................................................................................561fix nvt/sllod command.........................................................................................................................563fix nvt/sllod/eff command...................................................................................................................565fix nvt/sphere command......................................................................................................................567fix orient/fcc command........................................................................................................................569fix planeforce command......................................................................................................................573fix poems.............................................................................................................................................574fix pour command................................................................................................................................576fix press/berendsen command.............................................................................................................578fix print command...............................................................................................................................581fix qeq/comb command.......................................................................................................................583fix qeq/comb/omp command...............................................................................................................583fix qeq/reax command.........................................................................................................................585fix reax/bonds command.....................................................................................................................587fix reax/c/bonds command..................................................................................................................587fix recenter command..........................................................................................................................588fix restrain command...........................................................................................................................590fix rigid command...............................................................................................................................592fix rigid/nve command........................................................................................................................592fix rigid/nvt command.........................................................................................................................592fix setforce command..........................................................................................................................598fix setforce/cuda command..................................................................................................................598fix shake command..............................................................................................................................600

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Table of Contentsfix shake/cuda command.....................................................................................................................600fix smd command................................................................................................................................602fix spring command.............................................................................................................................605fix spring/rg command........................................................................................................................607fix spring/self command......................................................................................................................609fix srd command..................................................................................................................................611fix store/force command......................................................................................................................616fix store/state command.......................................................................................................................617fix temp/berendsen command..............................................................................................................619fix temp/berendsen/cuda command.....................................................................................................619fix temp/rescale command...................................................................................................................622fix temp/rescale/cuda command..........................................................................................................622fix temp/rescale/limit/cuda command.................................................................................................622fix temp/rescale/eff command.............................................................................................................625fix thermal/conductivity command......................................................................................................627fix tmd command.................................................................................................................................630fix ttm command..................................................................................................................................632fix viscosity command.........................................................................................................................635fix viscous command...........................................................................................................................638fix viscous/cuda command..................................................................................................................638fix wall/lj93 command.........................................................................................................................640fix wall/lj126 command.......................................................................................................................640fix wall/colloid command....................................................................................................................640fix wall/harmonic command................................................................................................................640fix wall/gran command........................................................................................................................644fix wall/piston command.....................................................................................................................647fix wall/reflect command.....................................................................................................................649fix wall/region command.....................................................................................................................652fix wall/srd command..........................................................................................................................655group command...................................................................................................................................658if command..........................................................................................................................................660improper_style class2 command.........................................................................................................663improper_style class2/omp command.................................................................................................663improper_coeff command...................................................................................................................666improper_style cvff command.............................................................................................................668improper_style cvff/omp command....................................................................................................668improper_style harmonic command....................................................................................................670improper_style harmonic/omp command............................................................................................670improper_style hybrid command.........................................................................................................672improper_style none command...........................................................................................................673improper_style command....................................................................................................................674improper_style umbrella command.....................................................................................................676improper_style umbrella/omp command.............................................................................................676include command.................................................................................................................................678jump command....................................................................................................................................679kspace_modify command....................................................................................................................681kspace_style command........................................................................................................................683label command.....................................................................................................................................686

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Table of Contentslattice command...................................................................................................................................687log command.......................................................................................................................................690mass command....................................................................................................................................691min_modify command.........................................................................................................................693min_style command.............................................................................................................................694minimize command.............................................................................................................................696neb command.......................................................................................................................................700neigh_modify command......................................................................................................................705neighbor command..............................................................................................................................708newton command.................................................................................................................................710next command.....................................................................................................................................711orient command...................................................................................................................................713origin command...................................................................................................................................714package command...............................................................................................................................715pair_style adp command......................................................................................................................719pair_style adp/omp command..............................................................................................................719pair_style airebo command..................................................................................................................722pair_style airebo/omp command.........................................................................................................722pair_style rebo command....................................................................................................................722pair_style rebo/omp command............................................................................................................722pair_style awpmd/cut command..........................................................................................................725pair_style born command....................................................................................................................727pair_style born/omp command............................................................................................................727pair_style born/coul/long command....................................................................................................727pair_style born/coul/long/cuda command...........................................................................................727pair_style born/coul/long/omp command............................................................................................727pair_style born/coul/wolf command....................................................................................................727pair_style born/coul/wolf/omp command............................................................................................727pair_style brownian command............................................................................................................730pair_style brownian/omp command....................................................................................................730pair_style brownian/poly command....................................................................................................730pair_style brownian/poly/omp command............................................................................................730pair_style buck command....................................................................................................................732pair_style buck/cuda command...........................................................................................................732pair_style buck/omp command............................................................................................................732pair_style buck/coul/cut command......................................................................................................732pair_style buck/coul/cut/cuda command.............................................................................................732pair_style buck/coul/cut/omp command..............................................................................................732pair_style buck/coul/long command....................................................................................................732pair_style buck/coul/long/cuda command...........................................................................................732pair_style buck/coul/long/omp command...........................................................................................732pair_style buck/coul command............................................................................................................735pair_style buck/coul/omp command....................................................................................................735pair_style lj/charmm/coul/charmm command.....................................................................................738pair_style lj/charmm/coul/charmm/cuda command............................................................................738pair_style lj/charmm/coul/charmm/omp command.............................................................................738pair_style lj/charmm/coul/charmm/implicit command.......................................................................738pair_style lj/charmm/coul/charmm/implicit/cuda command...............................................................738

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Table of Contentspair_style lj/charmm/coul/charmm/implicit/omp command...............................................................738pair_style lj/charmm/coul/long command...........................................................................................738pair_style lj/charmm/coul/long/cuda command..................................................................................738pair_style lj/charmm/coul/long/gpu command....................................................................................738pair_style lj/charmm/coul/long/opt command.....................................................................................738pair_style lj/charmm/coul/long/omp command...................................................................................738pair_style lj/charmm/coul/pppm/omp command.................................................................................738pair_style lj/class2 command..............................................................................................................742pair_style lj/class2/cuda command......................................................................................................742pair_style lj/class2/gpu command.......................................................................................................742pair_style lj/class2/omp command......................................................................................................742pair_style lj/class2/coul/cut command................................................................................................742pair_style lj/class2/coul/cut/cuda command........................................................................................742pair_style lj/class2/coul/cut/omp command........................................................................................742pair_style lj/class2/coul/long command..............................................................................................742pair_style lj/class2/coul/long/cuda command......................................................................................742pair_style lj/class2/coul/long/gpu command.......................................................................................742pair_style lj/class2/coul/long/omp command......................................................................................742pair_style lj/class2/coul/pppm/omp command....................................................................................742pair_coeff command............................................................................................................................745pair_style colloid command................................................................................................................748pair_style colloid/omp command........................................................................................................748pair_style comb command...................................................................................................................753pair_style comb/omp command..........................................................................................................753pair_style coul/cut command...............................................................................................................757pair_style coul/cut/omp command......................................................................................................757pair_style coul/debye command..........................................................................................................757pair_style coul/debye/omp command..................................................................................................757pair_style coul/long command............................................................................................................757pair_style coul/long/omp command....................................................................................................757pair_style coul/long/gpu command.....................................................................................................757pair_style coul/wolf command............................................................................................................757pair_style coul/wolf/omp command....................................................................................................757pair_style coul/diel command..............................................................................................................760pair_style dipole/cut command............................................................................................................762pair_style dipole/cut/omp command...................................................................................................762pair_style dipole/sf command..............................................................................................................762pair_style dipole/sf/omp command.....................................................................................................762pair_style dpd command......................................................................................................................769pair_style dpd/omp command.............................................................................................................769pair_style dpd/tstat command..............................................................................................................769pair_style dpd/tstat/omp command......................................................................................................769pair_style dsmc command...................................................................................................................772pair_style eam command.....................................................................................................................774pair_style eam/cuda command............................................................................................................774pair_style eam/omp command.............................................................................................................774pair_style eam/opt command...............................................................................................................774pair_style eam/alloy command............................................................................................................774

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Table of Contentspair_style eam/alloy/cuda command...................................................................................................774pair_style eam/alloy/omp command....................................................................................................774pair_style eam/alloy/opt command......................................................................................................774pair_style eam/cd command................................................................................................................774pair_style eam/cd/omp command........................................................................................................774pair_style eam/fs command.................................................................................................................774pair_style eam/fs/cuda command........................................................................................................774pair_style eam/fs/omp command.........................................................................................................774pair_style eam/fs/opt command...........................................................................................................774pair_style edip command.....................................................................................................................781pair_style eff/cut command.................................................................................................................784pair_style eim command......................................................................................................................789pair_style eim/omp command.............................................................................................................789pair_style gauss command...................................................................................................................793pair_style gauss/omp command..........................................................................................................793pair_style gauss/cut command.............................................................................................................793pair_style gauss/cut/omp command....................................................................................................793pair_style gayberne command.............................................................................................................796pair_style gayberne/gpu command......................................................................................................796pair_style gayberne/omp command.....................................................................................................796pair_style gran/hooke command..........................................................................................................800pair_style gran/cuda command............................................................................................................800pair_style gran/omp command............................................................................................................800pair_style gran/hooke/history command.............................................................................................800pair_style gran/hooke/history/omp command.....................................................................................800pair_style gran/hertz/history command...............................................................................................800pair_style gran/hertz/history/omp command.......................................................................................800pair_style lj/gromacs command...........................................................................................................804pair_style lj/gromacs/cuda command..................................................................................................804pair_style lj/gromacs/omp command..................................................................................................804pair_style lj/gromacs/coul/gromacs command....................................................................................804pair_style lj/gromacs/coul/gromacs/cuda command...........................................................................804pair_style lj/gromacs/coul/gromacs/omp command............................................................................804pair_style hbond/dreiding/lj command................................................................................................807pair_style hbond/dreiding/lj/omp command........................................................................................807pair_style hbond/dreiding/morse command........................................................................................807pair_style hbond/dreiding/morse/omp command................................................................................807pair_style hybrid command.................................................................................................................812pair_style hybrid/omp command.........................................................................................................812pair_style hybrid/overlay command....................................................................................................812pair_style hybrid/overlay/omp command............................................................................................812pair_style line/lj command..................................................................................................................816pair_style line/lj/omp command..........................................................................................................816pair_style lj/cut command...................................................................................................................818pair_style lj/cut/cuda command...........................................................................................................818pair_style lj/cut/experimental/cuda command.....................................................................................818pair_style lj/cut/gpu command............................................................................................................818pair_style lj/cut/opt command.............................................................................................................818

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Table of Contentspair_style lj/cut/omp command...........................................................................................................818pair_style lj/cut/coul/cut command.....................................................................................................818pair_style lj/cut/coul/cut/cuda command.............................................................................................818pair_style lj/cut/coul/cut/gpu command..............................................................................................818pair_style lj/cut/coul/cut/omp command.............................................................................................818pair_style lj/cut/coul/debye command.................................................................................................818pair_style lj/cut/coul/debye/cuda command........................................................................................818pair_style lj/cut/coul/debye/omp command........................................................................................818pair_style lj/cut/coul/long command...................................................................................................818pair_style lj/cut/coul/long/cuda command..........................................................................................818pair_style lj/cut/coul/long/gpu command............................................................................................818pair_style lj/cut/coul/long/opt command.............................................................................................818pair_style lj/cut/coul/long/omp command...........................................................................................818pair_style lj/cut/coul/long/tip4p command..........................................................................................818pair_style lj/cut/coul/long/tip4p/omp command..................................................................................818pair_style lj/cut/coul/long/tip4p/opt command....................................................................................818pair_style lj96/cut command...............................................................................................................823pair_style lj96/cut/cuda command.......................................................................................................823pair_style lj96/cut/gpu command........................................................................................................823pair_style lj96/cut/omp command.......................................................................................................823pair_style lj/coul command.................................................................................................................825pair_style lj/coul/omp command.........................................................................................................825pair_style lj/cubic command................................................................................................................828pair_style lj/cubic/omp command.......................................................................................................828pair_style lj/cut/smooth command......................................................................................................830pair_style lj/cut/smooth/cuda command..............................................................................................830pair_style lj/cut/smooth/omp command..............................................................................................830pair_style lj/expand command.............................................................................................................831pair_style lj/expand/cuda command....................................................................................................831pair_style lj/expand/gpu command......................................................................................................831pair_style lj/expand/omp command....................................................................................................831pair_style lj/sf command.....................................................................................................................834pair_style lj/sf/omp command.............................................................................................................834pair_style lj/smooth command............................................................................................................836pair_style lj/smooth/cuda command....................................................................................................836pair_style lj/smooth/omp command....................................................................................................836pair_style lj/smooth/linear command..................................................................................................838pair_style lubricate command..............................................................................................................840pair_style lubricate/omp command.....................................................................................................840pair_style lubricate/poly command.....................................................................................................840pair_style lubricate/poly/omp command.............................................................................................840pair_style lubricateU command...........................................................................................................843pair_style lubricateU/poly command..................................................................................................843pair_style meam command..................................................................................................................846pair_modify command.........................................................................................................................852pair_style morse command..................................................................................................................855pair_style morse/cuda command.........................................................................................................855pair_style morse/gpu command...........................................................................................................855

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Table of Contentspair_style morse/omp command..........................................................................................................855pair_style morse/opt command............................................................................................................855pair_style none command....................................................................................................................857pair_style peri/pmb command.............................................................................................................858pair_style peri/pmb/omp command.....................................................................................................858pair_style peri/lps command................................................................................................................858pair_style peri/lps/omp command.......................................................................................................858pair_style reax command.....................................................................................................................861pair_style reax/c command..................................................................................................................864pair_style resquared command............................................................................................................869pair_style resquared/gpu command.....................................................................................................869pair_style resquared/omp command....................................................................................................869pair_style lj/sdk command...................................................................................................................873pair_style lj/sdk/gpu command............................................................................................................873pair_style lj/sdk/omp command..........................................................................................................873pair_style lj/sdk/coul/long command.............................................