LAMMPS Users Manual1 Feb 2014 version

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

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

1 Feb 2014 version..................................................................................................................................1Version info:.....................................................................................................................................1

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

2. Getting Started...................................................................................................................................122.1 What's in the LAMMPS distribution........................................................................................122.2 Making LAMMPS....................................................................................................................132.3 Making LAMMPS with optional packages..............................................................................192.4 Building LAMMPS via the Make.py script..............................................................................222.5 Building LAMMPS as a library................................................................................................232.6 Running LAMMPS...................................................................................................................242.7 Command-line options..............................................................................................................262.8 LAMMPS screen output...........................................................................................................302.9 Tips for users of previous LAMMPS versions.........................................................................31

3. Commands.........................................................................................................................................323.1 LAMMPS input script...............................................................................................................323.2 Parsing rules..............................................................................................................................333.3 Input script structure.................................................................................................................343.4 Commands listed by category...................................................................................................353.5 Individual commands................................................................................................................36Fix styles.........................................................................................................................................37Compute styles................................................................................................................................37Pair_style potentials........................................................................................................................38Bond_style potentials......................................................................................................................40Angle_style potentials.....................................................................................................................40Dihedral_style potentials................................................................................................................41Improper_style potentials................................................................................................................41Kspace solvers................................................................................................................................41

4. Packages............................................................................................................................................434.1 Standard packages.....................................................................................................................434.2 User packages...........................................................................................................................44USER-MISC package.....................................................................................................................45

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Table of ContentsUSER-ATC package.......................................................................................................................46USER-AWPMD package................................................................................................................46USER-COLVARS package............................................................................................................46USER-CG-CMM package..............................................................................................................47USER-CUDA package....................................................................................................................47USER-EFF package........................................................................................................................48USER-OMP package......................................................................................................................48USER-REAXC package.................................................................................................................48USER-SPH package........................................................................................................................49

5. Accelerating LAMMPS performance................................................................................................505.1 Measuring performance............................................................................................................505.2 General strategies......................................................................................................................515.3 Packages with optimized styles................................................................................................525.4 OPT package.............................................................................................................................535.5 USER-OMP package................................................................................................................535.6 GPU package............................................................................................................................555.7 USER-CUDA package..............................................................................................................575.8 Comparison of GPU and USER-CUDA packages...................................................................59

6. How-to discussions............................................................................................................................616.1 Restarting a simulation.............................................................................................................616.2 2d simulations...........................................................................................................................636.3 CHARMM, AMBER, and DREIDING force fields.................................................................636.4 Running multiple simulations from one input script................................................................646.5 Multi-replica simulations..........................................................................................................666.6 Granular models........................................................................................................................666.7 TIP3P water model...................................................................................................................676.8 TIP4P water model...................................................................................................................686.9 SPC water model.......................................................................................................................706.10 Coupling LAMMPS to other codes........................................................................................706.11 Visualizing LAMMPS snapshots............................................................................................716.12 Triclinic (non-orthogonal) simulation boxes..........................................................................726.13 NEMD simulations.................................................................................................................766.14 Finite-size spherical and aspherical particles..........................................................................766.15 Output from LAMMPS (thermo, dumps, computes, fixes, variables)....................................806.16 Thermostatting, barostatting, and computing temperature.....................................................846.17 Walls.......................................................................................................................................866.18 Elastic constants......................................................................................................................876.19 Library interface to LAMMPS................................................................................................886.20 Calculating thermal conductivity............................................................................................896.21 Calculating viscosity...............................................................................................................90

7. Example problems.............................................................................................................................938. Performance & scalability.................................................................................................................959. Additional tools.................................................................................................................................96

amber2lmp tool...............................................................................................................................97binary2txt tool.................................................................................................................................97ch2lmp tool.....................................................................................................................................97chain tool.........................................................................................................................................97createatoms tool..............................................................................................................................97

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Table of Contentsdata2xmovie tool.............................................................................................................................98eam database tool............................................................................................................................98eam generate tool............................................................................................................................98eff tool.............................................................................................................................................98emacs tool.......................................................................................................................................98ipp tool............................................................................................................................................98kate tool...........................................................................................................................................99lmp2arc tool....................................................................................................................................99lmp2cfg tool....................................................................................................................................99lmp2vmd tool..................................................................................................................................99matlab tool......................................................................................................................................99micelle2d tool..................................................................................................................................99moltemplate tool...........................................................................................................................100msi2lmp tool.................................................................................................................................100phonon tool...................................................................................................................................100polymer bonding tool....................................................................................................................100pymol_asphere tool.......................................................................................................................100python tool....................................................................................................................................101reax tool........................................................................................................................................101restart2data tool.............................................................................................................................101vim tool.........................................................................................................................................102xmgrace tool..................................................................................................................................102xmovie tool...................................................................................................................................102

10. Modifying & extending LAMMPS...............................................................................................10310.1 Atom styles...........................................................................................................................10410.2 Bond, angle, dihedral, improper potentials...........................................................................10610.3 Compute styles......................................................................................................................10610.4 Dump styles..........................................................................................................................10710.5 Dump custom output options................................................................................................10710.6 Fix styles...............................................................................................................................10710.7 Input script commands..........................................................................................................10910.8 Kspace computations............................................................................................................11010.9 Minimization styles...............................................................................................................11010.10 Pairwise potentials..............................................................................................................11010.11 Region styles.......................................................................................................................11110.11 Body styles..........................................................................................................................11110.13 Thermodynamic output options..........................................................................................11110.14 Variable options..................................................................................................................11210.15 Submitting new features for inclusion in LAMMPS..........................................................112

11. Python interface to LAMMPS.......................................................................................................11411.1 Building LAMMPS as a shared library................................................................................11511.2 Installing the Python wrapper into Python............................................................................11511.3 Extending Python with MPI to run in parallel......................................................................11611.4 Testing the Python-LAMMPS interface...............................................................................11711.5 Using LAMMPS from Python..............................................................................................11911.6 Example Python scripts that use LAMMPS.........................................................................122

12. Errors.............................................................................................................................................12412.1 Common problems................................................................................................................124

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Table of Contents12.2 Reporting bugs......................................................................................................................12512.3 Error & warning messages....................................................................................................125Errors:...........................................................................................................................................126Warnings:......................................................................................................................................209

13. Future and history..........................................................................................................................21713.1 Coming attractions................................................................................................................21713.2 Past versions..........................................................................................................................217

angle_style charmm command............................................................................................................219angle_style charmm/omp command....................................................................................................219angle_style class2 command...............................................................................................................221angle_style class2/omp command.......................................................................................................221angle_coeff command.........................................................................................................................223angle_style cosine command...............................................................................................................225angle_style cosine/omp command.......................................................................................................225angle_style cosine/delta command......................................................................................................227angle_style cosine/delta/omp command..............................................................................................227angle_style cosine/periodic command.................................................................................................229angle_style cosine/periodic/omp command........................................................................................229angle_style cosine/shift command.......................................................................................................231angle_style cosine/shift/omp command..............................................................................................231angle_style cosine/shift/exp command................................................................................................233angle_style cosine/shift/exp/omp command........................................................................................233angle_style cosine/squared command.................................................................................................235angle_style cosine/squared/omp command.........................................................................................235angle_style dipole command...............................................................................................................237angle_style dipole/omp command.......................................................................................................237angle_style fourier command..............................................................................................................239angle_style fourier/omp command......................................................................................................239angle_style fourier/simple command..................................................................................................241angle_style fourier/simple/omp command..........................................................................................241angle_style harmonic command..........................................................................................................243angle_style harmonic/omp command..................................................................................................243angle_style hybrid command...............................................................................................................245angle_style none command.................................................................................................................247angle_style quartic command..............................................................................................................248angle_style quartic/omp command......................................................................................................248angle_style sdk command....................................................................................................................250angle_style command..........................................................................................................................251angle_style table command.................................................................................................................253angle_style table/omp command.........................................................................................................253atom_modify command.......................................................................................................................256atom_style command...........................................................................................................................259balance command................................................................................................................................263Body particles......................................................................................................................................267bond_style class2 command................................................................................................................270bond_style class2/omp command........................................................................................................270bond_coeff command..........................................................................................................................272bond_style fene command...................................................................................................................274

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Table of Contentsbond_style fene/omp command...........................................................................................................274bond_style fene/expand command......................................................................................................276bond_style fene/expand/omp command..............................................................................................276bond_style harmonic command...........................................................................................................278bond_style harmonic/omp command..................................................................................................278bond_style harmonic/shift command..................................................................................................280bond_style harmonic/shift/omp command..........................................................................................280bond_style harmonic/shift/cut command............................................................................................282bond_style harmonic/shift/cut/omp command....................................................................................282bond_style hybrid command...............................................................................................................284bond_style morse command................................................................................................................286bond_style morse/omp command........................................................................................................286bond_style none command..................................................................................................................288bond_style nonlinear command...........................................................................................................289bond_style nonlinear/omp command..................................................................................................289bond_style quartic command...............................................................................................................291bond_style quartic/omp command......................................................................................................291bond_style command...........................................................................................................................293bond_style table command..................................................................................................................295bond_style table/omp command..........................................................................................................295boundary command.............................................................................................................................298box command......................................................................................................................................300change_box command.........................................................................................................................301clear command.....................................................................................................................................306communicate command.......................................................................................................................307compute command...............................................................................................................................309compute ackland/atom command........................................................................................................313compute angle/local command............................................................................................................315compute atom/molecule command......................................................................................................317compute basal/atom command............................................................................................................319compute body/local command.............................................................................................................321compute bond/local command.............................................................................................................323compute centro/atom command..........................................................................................................325compute cluster/atom command..........................................................................................................327compute cna/atom command...............................................................................................................328compute com command.......................................................................................................................330compute com/molecule command.......................................................................................................331compute contact/atom command.........................................................................................................333compute coord/atom command...........................................................................................................334compute damage/atom command........................................................................................................336compute dihedral/local command........................................................................................................337compute displace/atom command.......................................................................................................338compute erotate/asphere command.....................................................................................................340compute erotate/rigid command..........................................................................................................341compute erotate/sphere command.......................................................................................................342compute erotate/sphere/atom command..............................................................................................343compute event/displace command.......................................................................................................344compute group/group command..........................................................................................................345

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Table of Contentscompute gyration command................................................................................................................347compute gyration/molecule command................................................................................................349compute heat/flux command...............................................................................................................351compute improper/local command......................................................................................................355compute inertia/molecule command....................................................................................................356compute ke command..........................................................................................................................358compute ke/atom command.................................................................................................................359compute ke/atom/eff command...........................................................................................................360compute ke/eff command....................................................................................................................362compute ke/rigid command.................................................................................................................364compute meso_e/atom command........................................................................................................365compute meso_rho/atom command.....................................................................................................366compute meso_t/atom command.........................................................................................................367compute_modify command.................................................................................................................368compute msd command.......................................................................................................................369compute msd/molecule command.......................................................................................................371compute msd/nongauss command.......................................................................................................373compute pair command.......................................................................................................................375compute pair/local command..............................................................................................................377compute pe command..........................................................................................................................379compute pe/cuda command.................................................................................................................379compute pe/atom command.................................................................................................................381compute pressure command................................................................................................................383compute pressure/cuda command........................................................................................................383compute property/atom command.......................................................................................................385compute property/local command.......................................................................................................387compute property/molecule command................................................................................................389compute rdf command.........................................................................................................................390compute reduce command...................................................................................................................393compute reduce/region command........................................................................................................393compute slice command......................................................................................................................396compute stress/atom command............................................................................................................398compute temp command......................................................................................................................401compute temp/cuda command.............................................................................................................401compute temp/asphere command........................................................................................................403compute temp/com command..............................................................................................................406compute temp/deform command.........................................................................................................408compute temp/deform/eff command...................................................................................................410compute temp/eff command................................................................................................................411compute temp/partial command..........................................................................................................413compute temp/partial/cuda command..................................................................................................413compute temp/profile command..........................................................................................................415compute temp/ramp command............................................................................................................418compute temp/region command..........................................................................................................420compute temp/region/eff command.....................................................................................................422compute temp/rotate command...........................................................................................................423compute temp/sphere command..........................................................................................................425compute ti command...........................................................................................................................427

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Table of Contentscompute vacf command.......................................................................................................................429compute voronoi/atom command........................................................................................................430create_atoms command.......................................................................................................................433create_box command...........................................................................................................................437delete_atoms command.......................................................................................................................439delete_bonds command.......................................................................................................................441dielectric command.............................................................................................................................443dihedral_style charmm command........................................................................................................444dihedral_style charmm/omp command...............................................................................................444dihedral_style class2 command...........................................................................................................446dihedral_style class2/omp command...................................................................................................446dihedral_coeff command.....................................................................................................................450dihedral_style cosine/shift/exp command...........................................................................................452dihedral_style cosine/shift/exp/omp command...................................................................................452dihedral_style fourier command..........................................................................................................454dihedral_style fourier/omp command..................................................................................................454dihedral_style harmonic command......................................................................................................456dihedral_style harmonic/omp command.............................................................................................456dihedral_style helix command.............................................................................................................458dihedral_style helix/omp command....................................................................................................458dihedral_style hybrid command..........................................................................................................460dihedral_style multi/harmonic command............................................................................................462dihedral_style multi/harmonic/omp command....................................................................................462dihedral_style nharmonic command....................................................................................................464dihedral_style nharmonic/omp command...........................................................................................464dihedral_style none command.............................................................................................................466dihedral_style opls command..............................................................................................................467dihedral_style opls/omp command......................................................................................................467dihedral_style quadratic command......................................................................................................469dihedral_style quadratic/omp command..............................................................................................469dihedral_style command......................................................................................................................471dihedral_style table command.............................................................................................................473dihedral_style table/omp command.....................................................................................................473dimension command............................................................................................................................476displace_atoms command....................................................................................................................477dump command...................................................................................................................................479dump image command........................................................................................................................479dump movie command........................................................................................................................479dump molfile command.......................................................................................................................479dump image command........................................................................................................................487dump movie command........................................................................................................................487dump_modify command......................................................................................................................495dump molfile command.......................................................................................................................506echo command.....................................................................................................................................508fix command........................................................................................................................................509fix adapt command..............................................................................................................................514fix addforce command.........................................................................................................................518fix addforce/cuda command................................................................................................................518

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Table of Contentsfix addtorque command.......................................................................................................................521fix append/atoms command.................................................................................................................523fix atc command..................................................................................................................................525fix ave/atom command........................................................................................................................530fix ave/correlate command..................................................................................................................532fix ave/histo command........................................................................................................................537fix ave/spatial command......................................................................................................................542fix ave/time command.........................................................................................................................547fix aveforce command.........................................................................................................................552fix aveforce/cuda command................................................................................................................552fix balance command...........................................................................................................................554fix bond/break command.....................................................................................................................558fix bond/create command....................................................................................................................561fix bond/swap command......................................................................................................................564fix box/relax command........................................................................................................................567fix colvars command...........................................................................................................................572fix deform command...........................................................................................................................574fix deposit command...........................................................................................................................582fix drag command................................................................................................................................586fix dt/reset command...........................................................................................................................587fix efield command..............................................................................................................................589fix enforce2d command.......................................................................................................................592fix enforce2d/cuda command..............................................................................................................592fix evaporate command.......................................................................................................................593fix external command..........................................................................................................................595fix freeze command.............................................................................................................................598fix freeze/cuda command....................................................................................................................598fix gcmc command..............................................................................................................................600fix gld command..................................................................................................................................604fix gravity command............................................................................................................................607fix gravity/cuda command...................................................................................................................607fix gravity/omp command...................................................................................................................607fix heat command................................................................................................................................609fix imd command.................................................................................................................................611fix indent command.............................................................................................................................614fix langevin command.........................................................................................................................617fix langevin/eff command....................................................................................................................621fix lb/fluid command...........................................................................................................................623fix lb/momentum command................................................................................................................629fix lb/pc command...............................................................................................................................631fix lb/rigid/pc/sphere command...........................................................................................................632fix lb/viscous command.......................................................................................................................634fix lineforce command.........................................................................................................................636fix meso command..............................................................................................................................637fix meso/stationary command..............................................................................................................638fix_modify command..........................................................................................................................639fix momentum command.....................................................................................................................640fix move command..............................................................................................................................642

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Table of Contents fix msst command...............................................................................................................................646fix neb command.................................................................................................................................649fix nvt command..................................................................................................................................651fix nvt/cuda command.........................................................................................................................651fix nvt/omp command..........................................................................................................................651fix npt command..................................................................................................................................651fix npt/cuda command.........................................................................................................................651fix npt/omp command..........................................................................................................................651fix nph command.................................................................................................................................651fix nph/omp command.........................................................................................................................651fix nvt/eff command............................................................................................................................660fix npt/eff command............................................................................................................................660fix nph/eff command...........................................................................................................................660fix nph/asphere command....................................................................................................................663fix nph/asphere/omp command...........................................................................................................663fix nph/sphere command.....................................................................................................................666fix nph/sphere/omp command.............................................................................................................666fix nphug command.............................................................................................................................669fix nphug/omp command.....................................................................................................................669fix npt/asphere command....................................................................................................................673fix npt/asphere/omp command............................................................................................................673fix npt/sphere command......................................................................................................................676fix npt/sphere/omp command..............................................................................................................676fix nve command.................................................................................................................................679fix nve/cuda command........................................................................................................................679fix nve/omp command.........................................................................................................................679fix nve/asphere command....................................................................................................................681fix nve/asphere/noforce command......................................................................................................682fix nve/body command........................................................................................................................683fix nve/eff command............................................................................................................................684fix nve/limit command........................................................................................................................685fix nve/line command..........................................................................................................................687fix nve/noforce command....................................................................................................................688fix nve/sphere command......................................................................................................................689fix nve/sphere/omp command.............................................................................................................689fix nve/tri command............................................................................................................................691fix nvt/asphere command....................................................................................................................692fix nvt/asphere/omp command............................................................................................................692fix nvt/sllod command.........................................................................................................................695fix nvt/sllod/omp command.................................................................................................................695fix nvt/sllod/eff command...................................................................................................................698fix nvt/sphere command......................................................................................................................700fix nvt/sphere/omp command..............................................................................................................700fix orient/fcc command........................................................................................................................702fix pc command...................................................................................................................................706fix phonon command...........................................................................................................................707fix planeforce command......................................................................................................................710fix poems.............................................................................................................................................711

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Table of Contentsfix pour command................................................................................................................................713fix press/berendsen command.............................................................................................................716fix print command...............................................................................................................................719fix property/atom command................................................................................................................721fix qeq/comb command.......................................................................................................................724fix qeq/comb/omp command...............................................................................................................724fix qeq/reax command.........................................................................................................................726fix reax/bonds command.....................................................................................................................728fix reax/c/bonds command..................................................................................................................728fix reax/c/species command................................................................................................................729fix recenter command..........................................................................................................................731fix restrain command...........................................................................................................................733fix rigid command...............................................................................................................................736fix rigid/nve command........................................................................................................................736fix rigid/nvt command.........................................................................................................................736fix rigid/npt command.........................................................................................................................736fix rigid/nph command........................................................................................................................736fix rigid/small command......................................................................................................................736fix rigid_pc_sphere command.............................................................................................................746fix setforce command..........................................................................................................................748fix setforce/cuda command..................................................................................................................748fix shake command..............................................................................................................................750fix shake/cuda command.....................................................................................................................750fix smd command................................................................................................................................753fix spring command.............................................................................................................................756fix spring/rg command........................................................................................................................758fix spring/self command......................................................................................................................760fix srd command..................................................................................................................................762fix store/force command......................................................................................................................768fix store/state command.......................................................................................................................769fix temp/berendsen command..............................................................................................................771fix temp/berendsen/cuda command.....................................................................................................771fix temp/rescale command...................................................................................................................774fix temp/rescale/cuda command..........................................................................................................774fix temp/rescale/limit/cuda command.................................................................................................774fix temp/rescale/eff command.............................................................................................................777fix thermal/conductivity command......................................................................................................779fix ti/rs command.................................................................................................................................782fix ti/spring command..........................................................................................................................785fix tmd command.................................................................................................................................788fix ttm command..................................................................................................................................790fix tune/kspace command....................................................................................................................793fix viscosity command.........................................................................................................................795fix viscous command...........................................................................................................................798fix viscous/cuda command..................................................................................................................798fix wall/lj93 command.........................................................................................................................800fix wall/lj126 command.......................................................................................................................800fix wall/lj1043 command.....................................................................................................................800

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Table of Contentsfix wall/colloid command....................................................................................................................800fix wall/harmonic command................................................................................................................800fix wall/gran command........................................................................................................................805fix wall/piston command.....................................................................................................................808fix wall/reflect command.....................................................................................................................810fix wall/region command.....................................................................................................................813fix wall/srd command..........................................................................................................................816group command...................................................................................................................................819group2ndx command...........................................................................................................................822if command..........................................................................................................................................823improper_style class2 command.........................................................................................................826improper_style class2/omp command.................................................................................................826improper_coeff command...................................................................................................................829improper_style cossq command..........................................................................................................831improper_style cossq/omp command..................................................................................................831improper_style cvff command.............................................................................................................833improper_style cvff/omp command....................................................................................................833improper_style fourier command........................................................................................................835improper_style fourier/omp command................................................................................................835improper_style harmonic command....................................................................................................837improper_style harmonic/omp command............................................................................................837improper_style hybrid command.........................................................................................................839improper_style none command...........................................................................................................840improper_style ring command.............................................................................................................841improper_style ring/omp command....................................................................................................841improper_style command....................................................................................................................843improper_style umbrella command.....................................................................................................845improper_style umbrella/omp command.............................................................................................845include command.................................................................................................................................847jump command....................................................................................................................................848kspace_modify command....................................................................................................................850kspace_style command........................................................................................................................855label command.....................................................................................................................................860lattice command...................................................................................................................................861log command.......................................................................................................................................864mass command....................................................................................................................................865min_modify command.........................................................................................................................867min_style command.............................................................................................................................869minimize command.............................................................................................................................871molecule command..............................................................................................................................875neb command.......................................................................................................................................881neigh_modify command......................................................................................................................887neighbor command..............................................................................................................................890newton command.................................................................................................................................892next command.....................................................................................................................................893package command...............................................................................................................................896pair_style adp command......................................................................................................................900pair_style adp/omp command..............................................................................................................900

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Table of Contentspair_style airebo command..................................................................................................................903pair_style airebo/omp command.........................................................................................................903pair_style rebo command....................................................................................................................903pair_style rebo/omp command............................................................................................................903pair_style awpmd/cut command..........................................................................................................906pair_style beck command....................................................................................................................908pair_style beck/gpu command.............................................................................................................908pair_style beck/omp command............................................................................................................908pair_style body command....................................................................................................................910pair_style bop command......................................................................................................................912pair_style born command....................................................................................................................918pair_style born/omp command............................................................................................................918pair_style born/gpu command.............................................................................................................918pair_style born/coul/long command....................................................................................................918pair_style born/coul/long/cuda command...........................................................................................918pair_style born/coul/long/gpu command.............................................................................................918pair_style born/coul/long/omp command............................................................................................918pair_style born/coul/msm command...................................................................................................918pair_style born/coul/msm/omp command...........................................................................................918pair_style born/coul/wolf command....................................................................................................918pair_style born/coul/wolf/gpu command.............................................................................................918pair_style born/coul/wolf/omp command............................................................................................918pair_style brownian command............................................................................................................921pair_style brownian/omp command....................................................................................................921pair_style brownian/poly command....................................................................................................921pair_style brownian/poly/omp command............................................................................................921pair_style buck command....................................................................................................................923pair_style buck/cuda command...........................................................................................................923pair_style buck/gpu command.............................................................................................................923pair_style buck/omp command............................................................................................................923pair_style buck/coul/cut command......................................................................................................923pair_style buck/coul/cut/cuda command.............................................................................................923pair_style buck/coul/cut/gpu command...............................................................................................923pair_style buck/coul/cut/omp command..............................................................................................923pair_style buck/coul/long command....................................................................................................923pair_style buck/coul/long/cuda command...........................................................................................923pair_style buck/coul/long/gpu command............................................................................................923pair_style buck/coul/long/omp command...........................................................................................923pair_style buck/coul/msm command...................................................................................................923pair_style buck/coul/msm/omp command...........................................................................................923pair_style buck/long/coul/long command...........................................................................................927pair_style buck/long/coul/long/omp command...................................................................................927pair_style lj/charmm/coul/charmm command.....................................................................................930pair_style lj/charmm/coul/charmm/cuda command............................................................................930pair_style lj/charmm/coul/charmm/omp command.............................................................................930pair_style lj/charmm/coul/charmm/implicit command.......................................................................930pair_style lj/charmm/coul/charmm/implicit/cuda command...............................................................930pair_style lj/charmm/coul/charmm/implicit/omp command...............................................................930

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Table of Contentspair_style lj/charmm/coul/long command...........................................................................................930pair_style lj/charmm/coul/long/cuda command..................................................................................930pair_style lj/charmm/coul/long/gpu command....................................................................................930pair_style lj/charmm/coul/long/opt command.....................................................................................930pair_style lj/charmm/coul/long/omp command...................................................................................930pair_style lj/charmm/coul/msm command..........................................................................................930pair_style lj/charmm/coul/msm/omp command..................................................................................930pair_style lj/class2 command..............................................................................................................934pair_style lj/class2/cuda command......................................................................................................934pair_style lj/class2/gpu command.......................................................................................................934pair_style lj/class2/omp command......................................................................................................934pair_style lj/class2/coul/cut command................................................................................................934pair_style lj/class2/coul/cut/cuda command........................................................................................934pair_style lj/class2/coul/cut/omp command........................................................................................934pair_style lj/class2/coul/long command..............................................................................................934pair_style lj/class2/coul/long/cuda command......................................................................................934pair_style lj/class2/coul/long/gpu command.......................................................................................934pair_style lj/class2/coul/long/omp command......................................................................................934pair_coeff command............................................................................................................................937pair_style colloid command................................................................................................................941pair_style colloid/gpu command.........................................................................................................941pair_style colloid/omp command........................................................................................................941pair_style comb command...................................................................................................................946pair_style comb/omp command..........................................................................................................946pair_style comb3 command.................................................................................................................946pair_style coul/cut command...............................................................................................................950pair_style coul/cut/omp command......................................................................................................950pair_style coul/debye command..........................................................................................................950pair_style coul/debye/omp command..................................................................................................950pair_style coul/dsf command...............................................................................................................950pair_style coul/dsf/gpu command........................................................................................................950pair_style coul/dsf/omp command......................................................................................................950pair_style coul/long command............................................................................................................950pair_style coul/long/omp command....................................................................................................950pair_style coul/long/gpu command.....................................................................................................950pair_style coul/msm command............................................................................................................950pair_style coul/msm/omp command....................................................................................................950pair_style coul/wolf command............................................................................................................950pair_style coul/wolf/omp command....................................................................................................950pair_style tip4p/cut command.............................................................................................................950pair_style tip4p/long command...........................................................................................................950pair_style tip4p/cut/omp command.....................................................................................................950pair_style tip4p/long/omp command...................................................................................................950pair_style coul/diel command..............................................................................................................955pair_style lj/cut/dipole/cut command..................................................................................................957pair_style lj/cut/dipole/cut/gpu command...........................................................................................957pair_style lj/cut/dipole/cut/omp command..........................................................................................957pair_style lj/sf/dipole/sf command......................................................................................................957

LAMMPS Users Manual

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Table of Contentspair_style lj/sf/dipole/sf/gpu command...............................................................................................957pair_style lj/sf/dipole/sf/omp command..............................................................................................957pair_style lj/cut/dipole/long command................................................................................................957pair_style lj/long/dipole/long command..............................................................................................957pair_style dpd command......................................................................................................................964pair_style dpd/omp command.............................................................................................................964pair_style dpd/tstat command..............................................................................................................964pair_style dpd/tstat/omp command......................................................................................................964pair_style dsmc command...................................................................................................................967pair_style eam command.....................................................................................................................969pair_style eam/cuda command............................................................................................................969pair_style eam/gpu command..............................................................................................................969pair_style eam/omp command.............................................................................................................969pair_style eam/opt command...............................................................................................................969pair_style eam/alloy command..................