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 via the Make.py script..............................................................................212.5 Building LAMMPS as a library................................................................................................222.6 Running LAMMPS...................................................................................................................232.7 Command-line options..............................................................................................................242.8 LAMMPS screen output...........................................................................................................282.9 Tips for users of previous LAMMPS versions.........................................................................29

3. Commands.........................................................................................................................................313.1 LAMMPS input script...............................................................................................................313.2 Parsing rules..............................................................................................................................323.3 Input script structure.................................................................................................................323.4 Commands listed by category...................................................................................................343.5 Individual commands................................................................................................................34Fix styles.........................................................................................................................................35Compute styles................................................................................................................................36Pair_style potentials........................................................................................................................36Bond_style potentials......................................................................................................................38Angle_style potentials.....................................................................................................................38Dihedral_style potentials................................................................................................................38Improper_style potentials................................................................................................................39Kspace solvers................................................................................................................................39

4. Packages............................................................................................................................................404.1 Standard packages.....................................................................................................................404.2 User packages...........................................................................................................................41USER-MISC package.....................................................................................................................42USER-ATC package.......................................................................................................................42

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Table of ContentsUSER-AWPMD package................................................................................................................43USER-CG-CMM package..............................................................................................................43USER-CUDA package....................................................................................................................44USER-EFF package........................................................................................................................44USER-EWALDN package..............................................................................................................44USER-OMP package......................................................................................................................45USER-REAXC package.................................................................................................................45USER-SPH package........................................................................................................................46

5. Accelerating LAMMPS performance................................................................................................475.1 OPT package.............................................................................................................................485.2 USER-OMP package................................................................................................................485.3 GPU package............................................................................................................................505.4 USER-CUDA package..............................................................................................................525.5 Comparison of GPU and USER-CUDA packages...................................................................54

6. How-to discussions............................................................................................................................576.1 Restarting a simulation.............................................................................................................576.2 2d simulations...........................................................................................................................596.3 CHARMM, AMBER, and DREIDING force fields.................................................................596.4 Running multiple simulations from one input script................................................................606.5 Multi-replica simulations..........................................................................................................626.6 Granular models........................................................................................................................626.7 TIP3P water model...................................................................................................................636.8 TIP4P water model...................................................................................................................646.9 SPC water model.......................................................................................................................656.10 Coupling LAMMPS to other codes........................................................................................666.11 Visualizing LAMMPS snapshots............................................................................................676.12 Triclinic (non-orthogonal) simulation boxes..........................................................................686.13 NEMD simulations.................................................................................................................706.14 Extended spherical and aspherical particles...........................................................................716.15 Output from LAMMPS (thermo, dumps, computes, fixes, variables)....................................736.16 Thermostatting, barostatting, and computing temperature.....................................................776.17 Walls.......................................................................................................................................796.18 Elastic constants......................................................................................................................806.19 Library interface to LAMMPS................................................................................................816.20 Calculating thermal conductivity............................................................................................826.21 Calculating viscosity...............................................................................................................83

7. Example problems.............................................................................................................................868. Performance & scalability.................................................................................................................889. Additional tools.................................................................................................................................89

amber2lmp tool...............................................................................................................................89binary2txt tool.................................................................................................................................90ch2lmp tool.....................................................................................................................................90chain tool.........................................................................................................................................90createatoms tool..............................................................................................................................90data2xmovie tool.............................................................................................................................91eam database tool............................................................................................................................91eam generate tool............................................................................................................................91eff tool.............................................................................................................................................91

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Table of Contentsemacs tool.......................................................................................................................................91ipp tool............................................................................................................................................91lmp2arc tool....................................................................................................................................92lmp2cfg tool....................................................................................................................................92lmp2vmd tool..................................................................................................................................92matlab tool......................................................................................................................................92micelle2d tool..................................................................................................................................92msi2lmp tool...................................................................................................................................92pymol_asphere tool.........................................................................................................................93python tool......................................................................................................................................93reax tool..........................................................................................................................................93restart2data tool...............................................................................................................................93thermo_extract tool.........................................................................................................................94vim tool...........................................................................................................................................94xmovie tool.....................................................................................................................................94

10. Modifying & extending LAMMPS.................................................................................................9510.1 Atom styles.............................................................................................................................9610.2 Bond, angle, dihedral, improper potentials.............................................................................9710.3 Compute styles........................................................................................................................9810.4 Dump styles............................................................................................................................9810.5 Dump custom output options..................................................................................................9910.6 Fix styles.................................................................................................................................9910.7 Input script commands..........................................................................................................10110.8 Kspace computations............................................................................................................10110.9 Minimization styles...............................................................................................................10110.10 Pairwise potentials..............................................................................................................10210.11 Region styles.......................................................................................................................10210.12 Thermodynamic output options..........................................................................................10310.13 Variable options..................................................................................................................10310.14 Submitting new features for inclusion in LAMMPS..........................................................104

11. Python interface to LAMMPS.......................................................................................................10611.1 Extending Python with a serial version of LAMMPS..........................................................10711.2 Creating a shared MPI library...............................................................................................10811.3 Extending Python with a parallel version of LAMMPS.......................................................10811.4 Extending Python with MPI..................................................................................................10911.5 Testing the Python-LAMMPS interface...............................................................................11011.6 Using LAMMPS from Python..............................................................................................11111.7 Example Python scripts that use LAMMPS.........................................................................114

12. Errors.............................................................................................................................................11612.1 Common problems................................................................................................................11612.2 Reporting bugs......................................................................................................................11712.3 Error & warning messages....................................................................................................117Errors:...........................................................................................................................................118Warnings:......................................................................................................................................182

13. Future and history..........................................................................................................................18713.1 Coming attractions................................................................................................................18713.2 Past versions..........................................................................................................................187

angle_style charmm command............................................................................................................189

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Table of Contentsangle_style charmm/omp command....................................................................................................189angle_style class2 command...............................................................................................................191angle_style class2/omp command.......................................................................................................191angle_coeff command.........................................................................................................................193angle_style cosine command...............................................................................................................195angle_style cosine/omp command.......................................................................................................195angle_style cosine/delta command......................................................................................................197angle_style cosine/delta/omp command..............................................................................................197angle_style cosine/periodic command.................................................................................................199angle_style cosine/periodic/omp command........................................................................................199angle_style cosine/shift command.......................................................................................................201angle_style cosine/shift/omp command..............................................................................................201angle_style cosine/shift/exp command................................................................................................203angle_style cosine/shift/exp/omp command........................................................................................203angle_style cosine/squared command.................................................................................................205angle_style cosine/squared/omp command.........................................................................................205angle_style dipole command...............................................................................................................207angle_style dipole/omp command.......................................................................................................207angle_style harmonic command..........................................................................................................209angle_style harmonic/omp command..................................................................................................209angle_style hybrid command...............................................................................................................211angle_style none command.................................................................................................................213angle_style sdk command....................................................................................................................214angle_style command..........................................................................................................................215angle_style table command.................................................................................................................217angle_style table/omp command.........................................................................................................217atom_modify command.......................................................................................................................220atom_style command...........................................................................................................................222balance command................................................................................................................................225bond_style class2 command................................................................................................................228bond_style class2/omp command........................................................................................................228bond_coeff command..........................................................................................................................230bond_style fene command...................................................................................................................232bond_style fene/omp command...........................................................................................................232bond_style fene/expand command......................................................................................................234bond_style fene/expand/omp command..............................................................................................234bond_style harmonic command...........................................................................................................236bond_style harmonic/omp command..................................................................................................236bond_style harmonic/shift command..................................................................................................238bond_style harmonic/shift/omp command..........................................................................................238bond_style harmonic/shift/cut command............................................................................................240bond_style harmonic/shift/cut/omp command....................................................................................240bond_style hybrid command...............................................................................................................242bond_style morse command................................................................................................................244bond_style morse/omp command........................................................................................................244bond_style none command..................................................................................................................246bond_style nonlinear command...........................................................................................................247bond_style nonlinear/omp command..................................................................................................247

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Table of Contentsbond_style quartic command...............................................................................................................249bond_style quartic/omp command......................................................................................................249bond_style command...........................................................................................................................251bond_style table command..................................................................................................................253bond_style table/omp command..........................................................................................................253boundary command.............................................................................................................................256change_box command.........................................................................................................................258clear command.....................................................................................................................................262communicate command.......................................................................................................................263compute command...............................................................................................................................265compute ackland/atom command........................................................................................................269compute angle/local command............................................................................................................271compute atom/molecule command......................................................................................................273compute bond/local command.............................................................................................................275compute centro/atom command..........................................................................................................277compute cluster/atom command..........................................................................................................279compute cna/atom command...............................................................................................................280compute com command.......................................................................................................................282compute com/molecule command.......................................................................................................283compute coord/atom command...........................................................................................................285compute damage/atom command........................................................................................................286compute dihedral/local command........................................................................................................287compute displace/atom command.......................................................................................................288compute erotate/asphere command.....................................................................................................290compute erotate/sphere command.......................................................................................................291compute event/displace command.......................................................................................................292compute group/group command..........................................................................................................293compute gyration command................................................................................................................294compute gyration/molecule command................................................................................................295compute heat/flux command...............................................................................................................297compute improper/local command......................................................................................................301compute ke command..........................................................................................................................302compute ke/atom command.................................................................................................................303compute ke/atom/eff command...........................................................................................................304compute ke/eff command....................................................................................................................306compute meso_e/atom command........................................................................................................308compute meso_rho/atom command.....................................................................................................309compute meso_t/atom command.........................................................................................................310compute_modify command.................................................................................................................311compute msd command.......................................................................................................................312compute msd/molecule command.......................................................................................................314compute pair command.......................................................................................................................316compute pair/local command..............................................................................................................318compute pe command..........................................................................................................................320compute pe/cuda command.................................................................................................................320compute pe/atom command.................................................................................................................322compute pressure command................................................................................................................324compute pressure/cuda command........................................................................................................324

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Table of Contentscompute property/atom command.......................................................................................................326compute property/local command.......................................................................................................328compute property/molecule command................................................................................................330compute rdf command.........................................................................................................................331compute reduce command...................................................................................................................333compute reduce/region command........................................................................................................333compute slice command......................................................................................................................336compute stress/atom command............................................................................................................338compute temp command......................................................................................................................340compute temp/cuda command.............................................................................................................340compute temp/asphere command........................................................................................................342compute temp/com command..............................................................................................................345compute temp/deform command.........................................................................................................347compute temp/deform/eff command...................................................................................................349compute temp/eff command................................................................................................................350compute temp/partial command..........................................................................................................352compute temp/partial/cuda command..................................................................................................352compute temp/profile command..........................................................................................................354compute temp/ramp command............................................................................................................356compute temp/region command..........................................................................................................358compute temp/region/eff command.....................................................................................................360compute temp/rotate command...........................................................................................................361compute temp/sphere command..........................................................................................................363compute ti command...........................................................................................................................365create_atoms command.......................................................................................................................367create_box command...........................................................................................................................370delete_atoms command.......................................................................................................................372delete_bonds command.......................................................................................................................374dielectric command.............................................................................................................................376dihedral_style charmm command........................................................................................................377dihedral_style charmm/omp command...............................................................................................377dihedral_style class2 command...........................................................................................................379dihedral_style class2/omp command...................................................................................................379dihedral_coeff command.....................................................................................................................383dihedral_style cosine/shift/exp command...........................................................................................385dihedral_style cosine/shift/exp/omp command...................................................................................385dihedral_style harmonic command......................................................................................................387dihedral_style harmonic/omp command.............................................................................................387dihedral_style helix command.............................................................................................................389dihedral_style helix/omp command....................................................................................................389dihedral_style hybrid command..........................................................................................................391dihedral_style multi/harmonic command............................................................................................393dihedral_style multi/harmonic/omp command....................................................................................393dihedral_style none command.............................................................................................................395dihedral_style opls command..............................................................................................................396dihedral_style opls/omp command......................................................................................................396dihedral_style command......................................................................................................................398dihedral_style table command.............................................................................................................400

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Table of Contentsdihedral_style table/omp command.....................................................................................................400dimension command............................................................................................................................403displace_atoms command....................................................................................................................404dump command...................................................................................................................................406dump image command........................................................................................................................406dump image command........................................................................................................................413dump_modify command......................................................................................................................420echo command.....................................................................................................................................429fix command........................................................................................................................................430fix adapt command..............................................................................................................................434fix addforce command.........................................................................................................................438fix addforce/cuda command................................................................................................................438fix addtorque command.......................................................................................................................441fix append/atoms command.................................................................................................................443fix atc command..................................................................................................................................445fix ave/atom command........................................................................................................................449fix ave/correlate command..................................................................................................................451fix ave/histo command........................................................................................................................456fix ave/spatial command......................................................................................................................461fix ave/time command.........................................................................................................................466fix aveforce command.........................................................................................................................471fix aveforce/cuda command................................................................................................................471fix bond/break command.....................................................................................................................473fix bond/create command....................................................................................................................476fix bond/swap command......................................................................................................................479fix box/relax command........................................................................................................................482fix deform command...........................................................................................................................487fix deposit command...........................................................................................................................495fix drag command................................................................................................................................498fix dt/reset command...........................................................................................................................499fix efield command..............................................................................................................................501fix enforce2d command.......................................................................................................................502fix enforce2d/cuda command..............................................................................................................502fix evaporate command.......................................................................................................................503fix external command..........................................................................................................................505fix freeze command.............................................................................................................................507fix freeze/cuda command....................................................................................................................507fix gcmc command..............................................................................................................................509fix gravity command............................................................................................................................512fix gravity/cuda command...................................................................................................................512fix gravity/omp command...................................................................................................................512fix heat command................................................................................................................................514fix imd command.................................................................................................................................516fix indent command.............................................................................................................................519fix langevin command.........................................................................................................................522fix langevin/eff command....................................................................................................................526fix lineforce command.........................................................................................................................528fix meso command..............................................................................................................................529

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Table of Contentsfix meso/stationary command..............................................................................................................530fix_modify command..........................................................................................................................531fix momentum command.....................................................................................................................532fix move command..............................................................................................................................534 fix msst command...............................................................................................................................537fix neb command.................................................................................................................................540fix nvt command..................................................................................................................................542fix nvt/cuda command.........................................................................................................................542fix npt command..................................................................................................................................542fix npt/cuda command.........................................................................................................................542fix nph command.................................................................................................................................542fix nvt/eff command............................................................................................................................550fix npt/eff command............................................................................................................................550fix nph/eff command...........................................................................................................................550fix nph/asphere command....................................................................................................................553fix nph/sphere command.....................................................................................................................555fix nphug command.............................................................................................................................557fix npt/asphere command....................................................................................................................560fix npt/sphere command......................................................................................................................563fix nve command.................................................................................................................................565fix nve/cuda command........................................................................................................................565fix nve/asphere command....................................................................................................................566fix nve/asphere/noforce command......................................................................................................567fix nve/eff command............................................................................................................................568fix nve/limit command........................................................................................................................569fix nve/line command..........................................................................................................................571fix nve/noforce command....................................................................................................................572fix nve/sphere command......................................................................................................................573fix nve/sphere/omp command.............................................................................................................573fix nve/tri command............................................................................................................................575fix nvt/asphere command....................................................................................................................576fix nvt/sllod command.........................................................................................................................578fix nvt/sllod/eff command...................................................................................................................580fix nvt/sphere command......................................................................................................................582fix orient/fcc command........................................................................................................................584fix planeforce command......................................................................................................................588fix poems.............................................................................................................................................589fix pour command................................................................................................................................591fix press/berendsen command.............................................................................................................593fix print command...............................................................................................................................596fix qeq/comb command.......................................................................................................................598fix qeq/comb/omp command...............................................................................................................598fix qeq/reax command.........................................................................................................................600fix reax/bonds command.....................................................................................................................602fix reax/c/bonds command..................................................................................................................602fix recenter command..........................................................................................................................603fix restrain command...........................................................................................................................605fix rigid command...............................................................................................................................607

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Table of Contentsfix rigid/nve command........................................................................................................................607fix rigid/nvt command.........................................................................................................................607fix setforce command..........................................................................................................................613fix setforce/cuda command..................................................................................................................613fix shake command..............................................................................................................................615fix shake/cuda command.....................................................................................................................615fix smd command................................................................................................................................617fix spring command.............................................................................................................................620fix spring/rg command........................................................................................................................622fix spring/self command......................................................................................................................624fix srd command..................................................................................................................................626fix store/force command......................................................................................................................631fix store/state command.......................................................................................................................632fix temp/berendsen command..............................................................................................................634fix temp/berendsen/cuda command.....................................................................................................634fix temp/rescale command...................................................................................................................637fix temp/rescale/cuda command..........................................................................................................637fix temp/rescale/limit/cuda command.................................................................................................637fix temp/rescale/eff command.............................................................................................................640fix thermal/conductivity command......................................................................................................642fix tmd command.................................................................................................................................645fix ttm command..................................................................................................................................647fix viscosity command.........................................................................................................................650fix viscous command...........................................................................................................................653fix viscous/cuda command..................................................................................................................653fix wall/lj93 command.........................................................................................................................655fix wall/lj126 command.......................................................................................................................655fix wall/colloid command....................................................................................................................655fix wall/harmonic command................................................................................................................655fix wall/gran command........................................................................................................................659fix wall/piston command.....................................................................................................................662fix wall/reflect command.....................................................................................................................664fix wall/region command.....................................................................................................................667fix wall/srd command..........................................................................................................................670group command...................................................................................................................................673if command..........................................................................................................................................675improper_style class2 command.........................................................................................................678improper_style class2/omp command.................................................................................................678improper_coeff command...................................................................................................................681improper_style cvff command.............................................................................................................683improper_style cvff/omp command....................................................................................................683improper_style harmonic command....................................................................................................685improper_style harmonic/omp command............................................................................................685improper_style hybrid command.........................................................................................................687improper_style none command...........................................................................................................688improper_style command....................................................................................................................689improper_style umbrella command.....................................................................................................691improper_style umbrella/omp command.............................................................................................691

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Table of Contentsinclude command.................................................................................................................................693jump command....................................................................................................................................694kspace_modify command....................................................................................................................696kspace_style command........................................................................................................................698label command.....................................................................................................................................701lattice command...................................................................................................................................702log command.......................................................................................................................................705mass command....................................................................................................................................706min_modify command.........................................................................................................................708min_style command.............................................................................................................................710minimize command.............................................................................................................................712neb command.......................................................................................................................................716neigh_modify command......................................................................................................................721neighbor command..............................................................................................................................724newton command.................................................................................................................................726next command.....................................................................................................................................727orient command...................................................................................................................................729origin command...................................................................................................................................730package command...............................................................................................................................731pair_style adp command......................................................................................................................735pair_style adp/omp command..............................................................................................................735pair_style airebo command..................................................................................................................738pair_style airebo/omp command.........................................................................................................738pair_style rebo command....................................................................................................................738pair_style rebo/omp command............................................................................................................738pair_style awpmd/cut command..........................................................................................................741pair_style beck command....................................................................................................................743pair_style born command....................................................................................................................745pair_style born/omp command............................................................................................................745pair_style born/coul/long command....................................................................................................745pair_style born/coul/long/cuda command...........................................................................................745pair_style born/coul/long/omp command............................................................................................745pair_style born/coul/wolf command....................................................................................................745pair_style born/coul/wolf/omp command............................................................................................745pair_style brownian command............................................................................................................748pair_style brownian/omp command....................................................................................................748pair_style brownian/poly command....................................................................................................748pair_style brownian/poly/omp command............................................................................................748pair_style buck command....................................................................................................................750pair_style buck/cuda command...........................................................................................................750pair_style buck/gpu command.............................................................................................................750pair_style buck/omp command............................................................................................................750pair_style buck/coul/cut command......................................................................................................750pair_style buck/coul/cut/cuda command.............................................................................................750pair_style buck/coul/cut/gpu command...............................................................................................750pair_style buck/coul/cut/omp command..............................................................................................750pair_style buck/coul/long command....................................................................................................750pair_style buck/coul/long/cuda command...........................................................................................750

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Table of Contentspair_style buck/coul/long/gpu command............................................................................................750pair_style buck/coul/long/omp command...........................................................................................750pair_style buck/coul command............................................................................................................753pair_style buck/coul/omp command....................................................................................................753pair_style lj/charmm/coul/charmm command.....................................................................................756pair_style lj/charmm/coul/charmm/cuda command............................................................................756pair_style lj/charmm/coul/charmm/omp command.............................................................................756pair_style lj/charmm/coul/charmm/implicit command.......................................................................756pair_style lj/charmm/coul/charmm/implicit/cuda command...............................................................756pair_style lj/charmm/coul/charmm/implicit/omp command...............................................................756pair_style lj/charmm/coul/long command...........................................................................................756pair_style lj/charmm/coul/long/cuda command..................................................................................756pair_style lj/charmm/coul/long/gpu command....................................................................................756pair_style lj/charmm/coul/long/opt command.....................................................................................756pair_style lj/charmm/coul/long/omp command...................................................................................756pair_style lj/charmm/coul/pppm/omp command.................................................................................756pair_style lj/class2 command..............................................................................................................760pair_style lj/class2/cuda command......................................................................................................760pair_style lj/class2/gpu command.......................................................................................................760pair_style lj/class2/omp command......................................................................................................760pair_style lj/class2/coul/cut command................................................................................................760pair_style lj/class2/coul/cut/cuda command........................................................................................760pair_style lj/class2/coul/cut/omp command........................................................................................760pair_style lj/class2/coul/long command..............................................................................................760pair_style lj/class2/coul/long/cuda command......................................................................................760pair_style lj/class2/coul/long/gpu command.......................................................................................760pair_style lj/class2/coul/long/omp command......................................................................................760pair_style lj/class2/coul/pppm/omp command....................................................................................760pair_coeff command............................................................................................................................763pair_style colloid command................................................................................................................766pair_style colloid/omp command........................................................................................................766pair_style comb command...................................................................................................................771pair_style comb/omp command..........................................................................................................771pair_style coul/cut command...............................................................................................................775pair_style coul/cut/omp command......................................................................................................775pair_style coul/debye command..........................................................................................................775pair_style coul/debye/omp command..................................................................................................775pair_style coul/long command............................................................................................................775pair_style coul/long/omp command....................................................................................................775pair_style coul/long/gpu command.....................................................................................................775pair_style coul/wolf command............................................................................................................775pair_style coul/wolf/omp command....................................................................................................775pair_style coul/diel command..............................................................................................................778pair_style dipole/cut command............................................................................................................780pair_style dipole/cut/omp command...................................................................................................780pair_style dipole/sf command..............................................................................................................780pair_style dipole/sf/omp command.....................................................................................................780pair_style dpd command......................................................................................................................787

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Table of Contentspair_style dpd/omp command.............................................................................................................787pair_style dpd/tstat command..............................................................................................................787pair_style dpd/tstat/omp command......................................................................................................787pair_style dsmc command...................................................................................................................790pair_style eam command.....................................................................................................................792pair_style eam/cuda command............................................................................................................792pair_style eam/gpu command..............................................................................................................792pair_style eam/omp command.............................................................................................................792pair_style eam/opt command...............................................................................................................792pair_style eam/alloy command............................................................................................................792pair_style eam/alloy/cuda command...................................................................................................792pair_style eam/alloy/gpu command.....................................................................................................792pair_style eam/alloy/omp command....................................................................................................792pair_style eam/alloy/opt command......................................................................................................792pair_style eam/cd command................................................................................................................792pair_style eam/cd/omp command........................................................................................................792pair_style eam/fs command.................................................................................................................792pair_style eam/fs/cuda command........................................................................................................792pair_style eam/fs/gpu command..........................................................................................................792pair_style eam/fs/omp command.........................................................................................................792pair_style eam/fs/opt command...........................................................................................................792pair_style edip command.....................................................................................................................799pair_style eff/cut command.................................................................................................................802pair_style eim command......................................................................................................................807pair_style eim/omp command.............................................................................................................807pair_style gauss command...................................................................................................................811pair_style gauss/omp command..........................................................................................................811pair_style gauss/cut command.............................................................................................................811pair_style gauss/cut/omp command....................................................................................................811pair_style gayberne command.............................................................................................................814pair_style gayberne/gpu command......................................................................................................814pair_style gayberne/omp command.....................................................................................................814pair_style gran/hooke command..........................................................................................................818pair_style gran/cuda command............................................................................................................818pair_style gran/omp command............................................................................................................818pair_style gran/hooke/history command.............................................................................................818pair_style gran/hooke/history/omp command.....................................................................................818pair_style gran/hertz/history command...............................................................................................818pair_style gran/hertz/history/omp command.......................................................................................818pair_style lj/gromacs command...........................................................................................................822pair_style lj/gromacs/cuda command..................................................................................................822pair_style lj/gromacs/omp command..................................................................................................822pair_style lj/gromacs/coul/gromacs command....................................................................................822pair_style lj/gromacs/coul/gromacs/cuda command...........................................................................822pair_style lj/gromacs/coul/gromacs/omp command............................................................................822pair_style hbond/dreiding/lj command................................................................................................825pair_style hbond/dreiding/lj/omp command........................................................................................825pair_style hbond/dreiding/morse command........................................................................................825

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Table of Contentspair_style hbond/dreiding/morse/omp command................................................................................825pair_style hybrid command.................................................................................................................830pair_style hybrid/omp command.........................................................................................................830pair_style hybrid/overlay command....................................................................................................830pair_style hybrid/overlay/omp command............................................................................................830pair_style kim command.....................................................................................................................835pair_style line/lj command..................................................................................................................839pair_style line/lj/omp command..........................................................................................................839pair_style lj/cut command...................................................................................................................841pair_style lj/cut/cuda command...........................................................................................................841pair_style lj/cut/experimental/cuda command.....................................................................................841pair_style lj/cut/gpu command............................................................................................................841pair_style lj/cut/opt command.............................................................................................................841pair_style lj/cut/omp command...........................................................................................................841pair_style lj/cut/coul/cut command.....................................................................................................841pair_style lj/cut/coul/cut/cuda command.............................................................................................841pair_style lj/cut/coul/cut/gpu command..............................................................................................841pair_style lj/cut/coul/cut/omp command.............................................................................................841pair_style lj/cut/coul/debye command.................................................................................................841pair_style lj/cut/coul/debye/cuda command........................................................................................841pair_style lj/cut/coul/debye/omp command........................................................................................841pair_style lj/cut/coul/long command...................................................................................................841pair_style lj/cut/coul/long/cuda command..........................................................................................841pair_style lj/cut/coul/long/gpu command............................................................................................841pair_style lj/cut/coul/long/opt command.............................................................................................841pair_style lj/cut/coul/long/omp command...........................................................................................841pair_style lj/cut/coul/long/tip4p command..........................................................................................841pair_style lj/cut/coul/long/tip4p/omp command..................................................................................841pair_style lj/cut/coul/long/tip4p/opt command....................................................................................841pair_style lj96/cut command...............................................................................................................846pair_style lj96/cut/cuda command.......................................................................................................846pair_style lj96/cut/gpu command........................................................................................................846pair_style lj96/cut/omp command.......................................................................................................846pair_style lj/coul command.................................................................................................................848pair_style lj/coul/omp command.........................................................................................................848pair_style lj/cubic command................................................................................................................851pair_style lj/cubic/omp command.......................................................................................................851pair_style lj/cut/smooth command......................................................................................................853pair_style lj/cut/smooth/cuda command..............................................................................................853pair_style lj/cut/smooth/omp command..............................................................................................853pair_style lj/expand command.............................................................................................................854pair_style lj/expand/cuda command....................................................................................................854pair_style lj/expand/gpu command......................................................................................................854pair_style lj/expand/omp command....................................................................................................854pair_style lj/sf command.....................................................................................................................857pair_style lj/sf/omp command.............................................................................................................857pair_style lj/smooth command............................................................................................................859pair_style lj/smooth/cuda command....................................................................................................859

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Table of Contentspair_style lj/smooth/omp command....................................................................................................859pair_style lj/smooth/linear command..................................................................................................861pair_style lj/smooth/linear/omp command..........................................................................................861pair_style lubricate command..............................................................................................................863pair_style lubricate/omp command.....................................................................................................863pair_style lubricate/poly command.....................................................................................................863pair_style lubricate/poly/omp command.............................................................................................863pair_style lubricateU command...........................................................................................................866pair_style lubricateU/poly command..................................................................................................866pair_style meam command..................................................................................................................869pair_style meam/spline........................................................................................................................875pair_modify command.........................................................................................................................877pair_style morse command..................................................................................................................880pair_style morse/cuda command.........................................................................................................880pair_style morse/gpu command...........................................................................................................880pair_style morse/omp command.................................................................................