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..............................................................................222.5 Building LAMMPS as a library................................................................................................232.6 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-COLVARS package............................................................................................................43USER-CG-CMM package..............................................................................................................44USER-CUDA package....................................................................................................................44USER-EFF package........................................................................................................................44USER-EWALDN package..............................................................................................................45USER-OMP package......................................................................................................................45USER-REAXC package.................................................................................................................46USER-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.................................................................................................................726.14 Extended spherical and aspherical particles...........................................................................726.15 Output from LAMMPS (thermo, dumps, computes, fixes, variables)....................................756.16 Thermostatting, barostatting, and computing temperature.....................................................796.17 Walls.......................................................................................................................................816.18 Elastic constants......................................................................................................................826.19 Library interface to LAMMPS................................................................................................836.20 Calculating thermal conductivity............................................................................................846.21 Calculating viscosity...............................................................................................................85

7. Example problems.............................................................................................................................888. Performance & scalability.................................................................................................................909. Additional tools.................................................................................................................................91

amber2lmp tool...............................................................................................................................91binary2txt tool.................................................................................................................................92ch2lmp tool.....................................................................................................................................92chain tool.........................................................................................................................................92createatoms tool..............................................................................................................................92data2xmovie tool.............................................................................................................................93eam database tool............................................................................................................................93eam generate tool............................................................................................................................93

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Table of Contentseff tool.............................................................................................................................................93emacs tool.......................................................................................................................................93ipp tool............................................................................................................................................93lmp2arc tool....................................................................................................................................94lmp2cfg tool....................................................................................................................................94lmp2vmd tool..................................................................................................................................94matlab tool......................................................................................................................................94micelle2d tool..................................................................................................................................94msi2lmp tool...................................................................................................................................94pymol_asphere tool.........................................................................................................................95python tool......................................................................................................................................95reax tool..........................................................................................................................................95restart2data tool...............................................................................................................................95thermo_extract tool.........................................................................................................................96vim tool...........................................................................................................................................96xmovie tool.....................................................................................................................................96

10. Modifying & extending LAMMPS.................................................................................................9710.1 Atom styles.............................................................................................................................9810.2 Bond, angle, dihedral, improper potentials.............................................................................9910.3 Compute styles......................................................................................................................10010.4 Dump styles..........................................................................................................................10010.5 Dump custom output options................................................................................................10110.6 Fix styles...............................................................................................................................10110.7 Input script commands..........................................................................................................10310.8 Kspace computations............................................................................................................10310.9 Minimization styles...............................................................................................................10310.10 Pairwise potentials..............................................................................................................10410.11 Region styles.......................................................................................................................10410.12 Thermodynamic output options..........................................................................................10510.13 Variable options..................................................................................................................10510.14 Submitting new features for inclusion in LAMMPS..........................................................106

11. Python interface to LAMMPS.......................................................................................................10811.1 Extending Python with a serial version of LAMMPS..........................................................10911.2 Creating a shared MPI library...............................................................................................11011.3 Extending Python with a parallel version of LAMMPS.......................................................11011.4 Extending Python with MPI..................................................................................................11111.5 Testing the Python-LAMMPS interface...............................................................................11211.6 Using LAMMPS from Python..............................................................................................11311.7 Example Python scripts that use LAMMPS.........................................................................116

12. Errors.............................................................................................................................................11812.1 Common problems................................................................................................................11812.2 Reporting bugs......................................................................................................................11912.3 Error & warning messages....................................................................................................119Errors:...........................................................................................................................................120Warnings:......................................................................................................................................186

13. Future and history..........................................................................................................................19213.1 Coming attractions................................................................................................................19213.2 Past versions..........................................................................................................................192

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Table of Contentsangle_style charmm command............................................................................................................194angle_style charmm/omp command....................................................................................................194angle_style class2 command...............................................................................................................196angle_style class2/omp command.......................................................................................................196angle_coeff command.........................................................................................................................198angle_style cosine command...............................................................................................................200angle_style cosine/omp command.......................................................................................................200angle_style cosine/delta command......................................................................................................202angle_style cosine/delta/omp command..............................................................................................202angle_style cosine/periodic command.................................................................................................204angle_style cosine/periodic/omp command........................................................................................204angle_style cosine/shift command.......................................................................................................206angle_style cosine/shift/omp command..............................................................................................206angle_style cosine/shift/exp command................................................................................................208angle_style cosine/shift/exp/omp command........................................................................................208angle_style cosine/squared command.................................................................................................210angle_style cosine/squared/omp command.........................................................................................210angle_style dipole command...............................................................................................................212angle_style dipole/omp command.......................................................................................................212angle_style harmonic command..........................................................................................................214angle_style harmonic/omp command..................................................................................................214angle_style hybrid command...............................................................................................................216angle_style none command.................................................................................................................218angle_style sdk command....................................................................................................................219angle_style command..........................................................................................................................220angle_style table command.................................................................................................................222angle_style table/omp command.........................................................................................................222atom_modify command.......................................................................................................................225atom_style command...........................................................................................................................227balance command................................................................................................................................230bond_style class2 command................................................................................................................234bond_style class2/omp command........................................................................................................234bond_coeff command..........................................................................................................................236bond_style fene command...................................................................................................................238bond_style fene/omp command...........................................................................................................238bond_style fene/expand command......................................................................................................240bond_style fene/expand/omp command..............................................................................................240bond_style harmonic command...........................................................................................................242bond_style harmonic/omp command..................................................................................................242bond_style harmonic/shift command..................................................................................................244bond_style harmonic/shift/omp command..........................................................................................244bond_style harmonic/shift/cut command............................................................................................246bond_style harmonic/shift/cut/omp command....................................................................................246bond_style hybrid command...............................................................................................................248bond_style morse command................................................................................................................250bond_style morse/omp command........................................................................................................250bond_style none command..................................................................................................................252bond_style nonlinear command...........................................................................................................253

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Table of Contentsbond_style nonlinear/omp command..................................................................................................253bond_style quartic command...............................................................................................................255bond_style quartic/omp command......................................................................................................255bond_style command...........................................................................................................................257bond_style table command..................................................................................................................259bond_style table/omp command..........................................................................................................259boundary command.............................................................................................................................262change_box command.........................................................................................................................264clear command.....................................................................................................................................269communicate command.......................................................................................................................270compute command...............................................................................................................................272compute ackland/atom command........................................................................................................276compute angle/local command............................................................................................................278compute atom/molecule command......................................................................................................280compute bond/local command.............................................................................................................282compute centro/atom command..........................................................................................................284compute cluster/atom command..........................................................................................................286compute cna/atom command...............................................................................................................287compute com command.......................................................................................................................289compute com/molecule command.......................................................................................................290compute coord/atom command...........................................................................................................292compute damage/atom command........................................................................................................293compute dihedral/local command........................................................................................................294compute displace/atom command.......................................................................................................295compute erotate/asphere command.....................................................................................................297compute erotate/sphere command.......................................................................................................298compute event/displace command.......................................................................................................299compute group/group command..........................................................................................................300compute gyration command................................................................................................................302compute gyration/molecule command................................................................................................304compute heat/flux command...............................................................................................................306compute improper/local command......................................................................................................310compute ke command..........................................................................................................................311compute ke/atom command.................................................................................................................312compute ke/atom/eff command...........................................................................................................313compute ke/eff command....................................................................................................................315compute meso_e/atom command........................................................................................................317compute meso_rho/atom command.....................................................................................................318compute meso_t/atom command.........................................................................................................319compute_modify command.................................................................................................................320compute msd command.......................................................................................................................321compute msd/molecule command.......................................................................................................323compute pair command.......................................................................................................................325compute pair/local command..............................................................................................................327compute pe command..........................................................................................................................329compute pe/cuda command.................................................................................................................329compute pe/atom command.................................................................................................................331compute pressure command................................................................................................................333

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Table of Contentscompute pressure/cuda command........................................................................................................333compute property/atom command.......................................................................................................335compute property/local command.......................................................................................................337compute property/molecule command................................................................................................339compute rdf command.........................................................................................................................340compute reduce command...................................................................................................................342compute reduce/region command........................................................................................................342compute slice command......................................................................................................................345compute stress/atom command............................................................................................................347compute temp command......................................................................................................................349compute temp/cuda command.............................................................................................................349compute temp/asphere command........................................................................................................351compute temp/com command..............................................................................................................354compute temp/deform command.........................................................................................................356compute temp/deform/eff command...................................................................................................358compute temp/eff command................................................................................................................359compute temp/partial command..........................................................................................................361compute temp/partial/cuda command..................................................................................................361compute temp/profile command..........................................................................................................363compute temp/ramp command............................................................................................................365compute temp/region command..........................................................................................................367compute temp/region/eff command.....................................................................................................369compute temp/rotate command...........................................................................................................370compute temp/sphere command..........................................................................................................372compute ti command...........................................................................................................................374create_atoms command.......................................................................................................................376create_box command...........................................................................................................................379delete_atoms command.......................................................................................................................381delete_bonds command.......................................................................................................................383dielectric command.............................................................................................................................385dihedral_style charmm command........................................................................................................386dihedral_style charmm/omp command...............................................................................................386dihedral_style class2 command...........................................................................................................388dihedral_style class2/omp command...................................................................................................388dihedral_coeff command.....................................................................................................................392dihedral_style cosine/shift/exp command...........................................................................................394dihedral_style cosine/shift/exp/omp command...................................................................................394dihedral_style harmonic command......................................................................................................396dihedral_style harmonic/omp command.............................................................................................396dihedral_style helix command.............................................................................................................398dihedral_style helix/omp command....................................................................................................398dihedral_style hybrid command..........................................................................................................400dihedral_style multi/harmonic command............................................................................................402dihedral_style multi/harmonic/omp command....................................................................................402dihedral_style none command.............................................................................................................404dihedral_style opls command..............................................................................................................405dihedral_style opls/omp command......................................................................................................405dihedral_style command......................................................................................................................407

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Table of Contentsdihedral_style table command.............................................................................................................409dihedral_style table/omp command.....................................................................................................409dimension command............................................................................................................................412displace_atoms command....................................................................................................................413dump command...................................................................................................................................415dump image command........................................................................................................................415dump molfile command.......................................................................................................................415dump image command........................................................................................................................422dump_modify command......................................................................................................................429dump molfile command.......................................................................................................................438echo command.....................................................................................................................................440fix command........................................................................................................................................441fix adapt command..............................................................................................................................445fix addforce command.........................................................................................................................449fix addforce/cuda command................................................................................................................449fix addtorque command.......................................................................................................................452fix append/atoms command.................................................................................................................454fix atc command..................................................................................................................................456fix ave/atom command........................................................................................................................460fix ave/correlate command..................................................................................................................462fix ave/histo command........................................................................................................................467fix ave/spatial command......................................................................................................................472fix ave/time command.........................................................................................................................477fix aveforce command.........................................................................................................................482fix aveforce/cuda command................................................................................................................482fix balance command...........................................................................................................................484fix bond/break command.....................................................................................................................488fix bond/create command....................................................................................................................491fix bond/swap command......................................................................................................................494fix box/relax command........................................................................................................................497fix colvars command...........................................................................................................................502fix deform command...........................................................................................................................504fix deposit command...........................................................................................................................512fix drag command................................................................................................................................515fix dt/reset command...........................................................................................................................516fix efield command..............................................................................................................................518fix enforce2d command.......................................................................................................................519fix enforce2d/cuda command..............................................................................................................519fix evaporate command.......................................................................................................................520fix external command..........................................................................................................................522fix freeze command.............................................................................................................................524fix freeze/cuda command....................................................................................................................524fix gcmc command..............................................................................................................................526fix gravity command............................................................................................................................529fix gravity/cuda command...................................................................................................................529fix gravity/omp command...................................................................................................................529fix heat command................................................................................................................................531fix imd command.................................................................................................................................533

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Table of Contentsfix indent command.............................................................................................................................536fix langevin command.........................................................................................................................539fix langevin/eff command....................................................................................................................543fix lineforce command.........................................................................................................................545fix meso command..............................................................................................................................546fix meso/stationary command..............................................................................................................547fix_modify command..........................................................................................................................548fix momentum command.....................................................................................................................549fix move command..............................................................................................................................551 fix msst command...............................................................................................................................554fix neb command.................................................................................................................................557fix nvt command..................................................................................................................................559fix nvt/cuda command.........................................................................................................................559fix npt command..................................................................................................................................559fix npt/cuda command.........................................................................................................................559fix nph command.................................................................................................................................559fix nvt/eff command............................................................................................................................567fix npt/eff command............................................................................................................................567fix nph/eff command...........................................................................................................................567fix nph/asphere command....................................................................................................................570fix nph/sphere command.....................................................................................................................572fix nphug command.............................................................................................................................574fix npt/asphere command....................................................................................................................577fix npt/sphere command......................................................................................................................580fix nve command.................................................................................................................................582fix nve/cuda command........................................................................................................................582fix nve/asphere command....................................................................................................................583fix nve/asphere/noforce command......................................................................................................584fix nve/eff command............................................................................................................................585fix nve/limit command........................................................................................................................586fix nve/line command..........................................................................................................................588fix nve/noforce command....................................................................................................................589fix nve/sphere command......................................................................................................................590fix nve/sphere/omp command.............................................................................................................590fix nve/tri command............................................................................................................................592fix nvt/asphere command....................................................................................................................593fix nvt/sllod command.........................................................................................................................595fix nvt/sllod/eff command...................................................................................................................597fix nvt/sphere command......................................................................................................................599fix orient/fcc command........................................................................................................................601fix planeforce command......................................................................................................................605fix poems.............................................................................................................................................606fix pour command................................................................................................................................608fix press/berendsen command.............................................................................................................610fix print command...............................................................................................................................613fix qeq/comb command.......................................................................................................................615fix qeq/comb/omp command...............................................................................................................615fix qeq/reax command.........................................................................................................................617

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Table of Contentsfix reax/bonds command.....................................................................................................................619fix reax/c/bonds command..................................................................................................................620fix recenter command..........................................................................................................................622fix restrain command...........................................................................................................................624fix rigid command...............................................................................................................................627fix rigid/nve command........................................................................................................................627fix rigid/nvt command.........................................................................................................................627fix setforce command..........................................................................................................................633fix setforce/cuda command..................................................................................................................633fix shake command..............................................................................................................................635fix shake/cuda command.....................................................................................................................635fix smd command................................................................................................................................637fix spring command.............................................................................................................................640fix spring/rg command........................................................................................................................642fix spring/self command......................................................................................................................644fix srd command..................................................................................................................................646fix store/force command......................................................................................................................651fix store/state command.......................................................................................................................652fix temp/berendsen command..............................................................................................................654fix temp/berendsen/cuda command.....................................................................................................654fix temp/rescale command...................................................................................................................657fix temp/rescale/cuda command..........................................................................................................657fix temp/rescale/limit/cuda command.................................................................................................657fix temp/rescale/eff command.............................................................................................................660fix thermal/conductivity command......................................................................................................662fix tmd command.................................................................................................................................665fix ttm command..................................................................................................................................667fix viscosity command.........................................................................................................................670fix viscous command...........................................................................................................................673fix viscous/cuda command..................................................................................................................673fix wall/lj93 command.........................................................................................................................675fix wall/lj126 command.......................................................................................................................675fix wall/colloid command....................................................................................................................675fix wall/harmonic command................................................................................................................675fix wall/gran command........................................................................................................................679fix wall/piston command.....................................................................................................................684fix wall/reflect command.....................................................................................................................686fix wall/region command.....................................................................................................................689fix wall/srd command..........................................................................................................................692group command...................................................................................................................................695if command..........................................................................................................................................697improper_style class2 command.........................................................................................................700improper_style class2/omp command.................................................................................................700improper_coeff command...................................................................................................................703improper_style cossq command..........................................................................................................705improper_style cossq/omp command..................................................................................................705improper_style cvff command.............................................................................................................707improper_style cvff/omp command....................................................................................................707

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Table of Contentsimproper_style harmonic command....................................................................................................709improper_style harmonic/omp command............................................................................................709improper_style hybrid command.........................................................................................................711improper_style none command...........................................................................................................712improper_style ring command.............................................................................................................713improper_style ring/omp command....................................................................................................713improper_style command....................................................................................................................715improper_style umbrella command.....................................................................................................717improper_style umbrella/omp command.............................................................................................717include command.................................................................................................................................719jump command....................................................................................................................................720kspace_modify command....................................................................................................................722kspace_style command........................................................................................................................724label command.....................................................................................................................................728lattice command...................................................................................................................................729log command.......................................................................................................................................732mass command....................................................................................................................................733min_modify command.........................................................................................................................735min_style command.............................................................................................................................737minimize command.............................................................................................................................739neb command.......................................................................................................................................743neigh_modify command......................................................................................................................748neighbor command..............................................................................................................................751newton command.................................................................................................................................753next command.....................................................................................................................................754orient command...................................................................................................................................756origin command...................................................................................................................................757package command...............................................................................................................................758pair_style adp command......................................................................................................................762pair_style adp/omp command..............................................................................................................762pair_style airebo command..................................................................................................................765pair_style airebo/omp command.........................................................................................................765pair_style rebo command....................................................................................................................765pair_style rebo/omp command............................................................................................................765pair_style awpmd/cut command..........................................................................................................768pair_style beck command....................................................................................................................770pair_style beck/omp command............................................................................................................770pair_style bop command......................................................................................................................772pair_style born command....................................................................................................................778pair_style born/omp command............................................................................................................778pair_style born/coul/long command....................................................................................................778pair_style born/coul/long/cuda command...........................................................................................778pair_style born/coul/long/omp command............................................................................................778pair_style born/coul/wolf command....................................................................................................778pair_style born/coul/wolf/omp command............................................................................................778pair_style brownian command............................................................................................................781pair_style brownian/omp command....................................................................................................781pair_style brownian/poly command....................................................................................................781

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Table of Contentspair_style brownian/poly/omp command............................................................................................781pair_style buck command....................................................................................................................783pair_style buck/cuda command...........................................................................................................783pair_style buck/gpu command.............................................................................................................783pair_style buck/omp command............................................................................................................783pair_style buck/coul/cut command......................................................................................................783pair_style buck/coul/cut/cuda command.............................................................................................783pair_style buck/coul/cut/gpu command...............................................................................................783pair_style buck/coul/cut/omp command..............................................................................................783pair_style buck/coul/long command....................................................................................................783pair_style buck/coul/long/cuda command...........................................................................................783pair_style buck/coul/long/gpu command............................................................................................783pair_style buck/coul/long/omp command...........................................................................................783pair_style buck/coul command............................................................................................................786pair_style buck/coul/omp command....................................................................................................786pair_style lj/charmm/coul/charmm command.....................................................................................789pair_style lj/charmm/coul/charmm/cuda command............................................................................789pair_style lj/charmm/coul/charmm/omp command.............................................................................789pair_style lj/charmm/coul/charmm/implicit command.......................................................................789pair_style lj/charmm/coul/charmm/implicit/cuda command...............................................................789pair_style lj/charmm/coul/charmm/implicit/omp command...............................................................789pair_style lj/charmm/coul/long command...........................................................................................789pair_style lj/charmm/coul/long/cuda command..................................................................................789pair_style lj/charmm/coul/long/gpu command....................................................................................789pair_style lj/charmm/coul/long/opt command.....................................................................................789pair_style lj/charmm/coul/long/omp command...................................................................................789pair_style lj/charmm/coul/pppm/omp command.................................................................................789pair_style lj/class2 command..............................................................................................................793pair_style lj/class2/cuda command......................................................................................................793pair_style lj/class2/gpu command.......................................................................................................793pair_style lj/class2/omp command......................................................................................................793pair_style lj/class2/coul/cut command................................................................................................793pair_style lj/class2/coul/cut/cuda command........................................................................................793pair_style lj/class2/coul/cut/omp command........................................................................................793pair_style lj/class2/coul/long command..............................................................................................793pair_style lj/class2/coul/long/cuda command......................................................................................793pair_style lj/class2/coul/long/gpu command.......................................................................................793pair_style lj/class2/coul/long/omp command......................................................................................793pair_style lj/class2/coul/pppm/omp command....................................................................................793pair_coeff command............................................................................................................................796pair_style colloid command................................................................................................................799pair_style colloid/omp command........................................................................................................799pair_style comb command...................................................................................................................804pair_style comb/omp command..........................................................................................................804pair_style coul/cut command...............................................................................................................808pair_style coul/cut/omp command......................................................................................................808pair_style coul/debye command..........................................................................................................808pair_style coul/debye/omp command..................................................................................................808

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Table of Contentspair_style coul/long command............................................................................................................808pair_style coul/long/omp command....................................................................................................808pair_style coul/long/gpu command.....................................................................................................808pair_style coul/wolf command............................................................................................................808pair_style coul/wolf/omp command....................................................................................................808pair_style coul/diel command..............................................................................................................811pair_style dipole/cut command............................................................................................................813pair_style dipole/cut/omp command...................................................................................................813pair_style dipole/sf command..............................................................................................................813pair_style dipole/sf/omp command.....................................................................................................813pair_style dpd command......................................................................................................................820pair_style dpd/omp command.............................................................................................................820pair_style dpd/tstat command..............................................................................................................820pair_style dpd/tstat/omp command......................................................................................................820pair_style dsmc command...................................................................................................................823pair_style eam command.....................................................................................................................825pair_style eam/cuda command............................................................................................................825pair_style eam/gpu command..............................................................................................................825pair_style eam/omp command.............................................................................................................825pair_style eam/opt command...............................................................................................................825pair_style eam/alloy command............................................................................................................825pair_style eam/alloy/cuda command...................................................................................................825pair_style eam/alloy/gpu command.....................................................................................................825pair_style eam/alloy/omp command....................................................................................................825pair_style eam/alloy/opt command......................................................................................................825pair_style eam/cd command................................................................................................................825pair_style eam/cd/omp command........................................................................................................825pair_style eam/fs command.................................................................................................................825pair_style eam/fs/cuda command........................................................................................................825pair_style eam/fs/gpu command..........................................................................................................825pair_style eam/fs/omp command.........................................................................................................825pair_style eam/fs/opt command...........................................................................................................825pair_style edip command.....................................................................................................................832pair_style eff/cut command.................................................................................................................835pair_style eim command......................................................................................................................840pair_style eim/omp command.............................................................................................................840pair_style gauss command...................................................................................................................844pair_style gauss/omp command..........................................................................................................844pair_style gauss/cut command.............................................................................................................844pair_style gauss/cut/omp command....................................................................................................844pair_style gayberne command.............................................................................................................847pair_style gayberne/gpu command......................................................................................................847pair_style gayberne/omp command.....................................................................................................847pair_style gran/hooke command..........................................................................................................851pair_style gran/cuda command............................................................................................................851pair_style gran/omp command............................................................................................................851pair_style gran/hooke/history command.............................................................................................851pair_style gran/hooke/history/omp command.....................................................................................851

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Table of Contentspair_style gran/hertz/history command...............................................................................................851pair_style gran/hertz/history/omp command.......................................................................................851pair_style lj/gromacs command...........................................................................................................855pair_style lj/gromacs/cuda command..................................................................................................855pair_style lj/gromacs/omp command..................................................................................................855pair_style lj/gromacs/coul/gromacs command....................................................................................855pair_style lj/gromacs/coul/gromacs/cuda command...........................................................................855pair_style lj/gromacs/coul/gromacs/omp command............................................................................855pair_style hbond/dreiding/lj command................................................................................................858pair_style hbond/dreiding/lj/omp command........................................................................................858pair_style hbond/dreiding/morse command........................................................................................858pair_style hbond/dreiding/morse/omp command................................................................................858pair_style hybrid command.................................................................................................................863pair_style hybrid/omp command.........................................................................................................863pair_style hybrid/overlay command....................................................................................................863pair_style hybrid/overlay/omp command............................................................................................863pair_style kim command.....................................................................................................................868pair_style lcbop command...................................................................................................................872pair_style line/lj command..................................................................................................................874pair_style line/lj/omp command..........................................................................................................874pair_style lj/cut command...................................................................................................................876pair_style lj/cut/cuda command...........................................................................................................876pair_style lj/cut/experimental/cuda command.....................................................................................876pair_style lj/cut/gpu command............................................................................................................876pair_style lj/cut/opt command.............................................................................................................876pair_style lj/cut/omp command...........................................................................................................876pair_style lj/cut/coul/cut command.....................................................................................................876pair_style lj/cut/coul/cut/cuda command.............................................................................................876pair_style lj/cut/coul/cut/gpu command..............................................................................................876pair_style lj/cut/coul/cut/omp command.............................................................................................876pair_style lj/cut/coul/debye command.................................................................................................876pair_style lj/cut/coul/debye/cuda command........................................................................................876pair_style lj/cut/coul/debye/omp command........................................................................................876pair_style lj/cut/coul/long command...................................................................................................876pair_style lj/cut/coul/long/cuda command..........................................................................................876pair_style lj/cut/coul/long/gpu command............................................................................................876pair_style lj/cut/coul/long/opt command.............................................................................................876pair_style lj/cut/coul/long/omp command...........................................................................................876pair_style lj/cut/coul/long/tip4p command..........................................................................................876pair_style lj/cut/coul/long/tip4p/omp command..................................................................................876pair_style lj/cut/coul/long/tip4p/opt command....................................................................................876pair_style lj96/cut command...............................................................................................................881pair_style lj96/cut/cuda command.......................................................................................................881pair_style lj96/cut/gpu command........................................................................................................881pair_style lj96/cut/omp command.......................................................................................................881pair_style lj/coul command.................................................................................................................883pair_style lj/coul/omp command.........................................................................................................883pair_style lj/cubic command................................................................................................................886

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Table of Contentspair_style lj/cubic/omp command.......................................................................................................886pair_style lj/cut/smooth command......................................................................................................888pair_style lj/cut/smooth/cuda command..............................................................................................888pair_style lj/cut/smooth/omp command..............................................................................................888pair_style lj/expand command.............................................................................................................889pair_style lj/expand/cuda command....................................................................................................889pair_style lj/expand/gpu command......................................................................................................889pair_style lj/expand/omp command....................................................................................................889pair_style lj/sf command.....................................................................................................................892pair_style lj/sf/omp command.............................................................................................................892pair_style lj/smooth command............................................................................................................894pair_style lj/smooth/cuda command....................................................................................................894pair_style lj/smooth/omp command....................................................................................................894pair_style lj/smooth/linear command..................................................................................................896pair_style lj/smooth/linear/omp command..........................................................................................896pair_style lubricate command.......................................................................................