LAMMPS Users Manual10 Aug 2015 version

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

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

10 Aug 2015 version...............................................................................................................................1Version info:.....................................................................................................................................1

1. Introduction.........................................................................................................................................41.1 What is LAMMPS......................................................................................................................41.2 LAMMPS features......................................................................................................................51.3 LAMMPS non-features...............................................................................................................81.4 Open source distribution.............................................................................................................91.5 Acknowledgments and citations...............................................................................................10

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

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

4. Packages............................................................................................................................................494.1 Standard packages.....................................................................................................................494.2 User packages...........................................................................................................................51USER-ATC package.......................................................................................................................52USER-AWPMD package................................................................................................................53USER-CG-CMM package..............................................................................................................53USER-COLVARS package............................................................................................................53USER-CUDA package....................................................................................................................54USER-DIFFRACTION package....................................................................................................54USER-DRUDE package.................................................................................................................55USER-EFF package........................................................................................................................55USER-FEP package........................................................................................................................56USER-INTEL package...................................................................................................................56USER-LB package..........................................................................................................................56USER-MISC package.....................................................................................................................56

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Table of ContentsUSER-MOLFILE package..............................................................................................................57USER-OMP package......................................................................................................................57USER-PHONON package..............................................................................................................57USER-QMMM package.................................................................................................................57USER-QTB package.......................................................................................................................58USER-REAXC package.................................................................................................................58USER-SMD package......................................................................................................................59USER-SPH package........................................................................................................................59

5. Accelerating LAMMPS performance................................................................................................605.1 Measuring performance............................................................................................................605.2 General strategies......................................................................................................................615.3 Packages with optimized styles................................................................................................625.4 Comparison of various accelerator packages............................................................................64

6. How-to discussions............................................................................................................................666.1 Restarting a simulation.............................................................................................................666.2 2d simulations...........................................................................................................................686.3 CHARMM, AMBER, and DREIDING force fields.................................................................686.4 Running multiple simulations from one input script................................................................696.5 Multi-replica simulations..........................................................................................................716.6 Granular models........................................................................................................................716.7 TIP3P water model...................................................................................................................726.8 TIP4P water model...................................................................................................................736.9 SPC water model.......................................................................................................................756.10 Coupling LAMMPS to other codes........................................................................................756.11 Visualizing LAMMPS snapshots............................................................................................766.12 Triclinic (non-orthogonal) simulation boxes..........................................................................776.13 NEMD simulations.................................................................................................................816.14 Finite-size spherical and aspherical particles..........................................................................816.15 Output from LAMMPS (thermo, dumps, computes, fixes, variables)....................................856.16 Thermostatting, barostatting, and computing temperature.....................................................896.17 Walls.......................................................................................................................................916.18 Elastic constants......................................................................................................................926.19 Library interface to LAMMPS................................................................................................936.20 Calculating thermal conductivity............................................................................................946.21 Calculating viscosity...............................................................................................................956.22 Calculating a diffusion coefficient..........................................................................................966.23 Using chunks to calculate system properties..........................................................................976.24 Setting parameters for the kspace_style pppm/disp command...............................................996.25 Polarizable models................................................................................................................1006.26 Adiabatic core/shell model...................................................................................................1016.27 Drude induced dipoles..........................................................................................................104

7. Example problems...........................................................................................................................1068. Performance & scalability...............................................................................................................1089. Additional tools...............................................................................................................................109

amber2lmp tool.............................................................................................................................110binary2txt tool...............................................................................................................................110ch2lmp tool...................................................................................................................................110chain tool.......................................................................................................................................110

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Table of Contentscolvars tools..................................................................................................................................110createatoms tool............................................................................................................................111data2xmovie tool...........................................................................................................................111eam database tool..........................................................................................................................111eam generate tool..........................................................................................................................111eff tool...........................................................................................................................................112emacs tool.....................................................................................................................................112fep tool..........................................................................................................................................112i-pi tool..........................................................................................................................................112ipp tool..........................................................................................................................................112kate tool.........................................................................................................................................112lmp2arc tool..................................................................................................................................113lmp2cfg tool..................................................................................................................................113lmp2vmd tool................................................................................................................................113matlab tool....................................................................................................................................113micelle2d tool................................................................................................................................113moltemplate tool...........................................................................................................................113msi2lmp tool.................................................................................................................................114phonon tool...................................................................................................................................114polymer bonding tool....................................................................................................................114pymol_asphere tool.......................................................................................................................114python tool....................................................................................................................................114reax tool........................................................................................................................................115restart2data tool.............................................................................................................................115vim tool.........................................................................................................................................115xmgrace tool..................................................................................................................................116xmovie tool...................................................................................................................................116

10. Modifying & extending LAMMPS...............................................................................................11710.1 Atom styles...........................................................................................................................11810.2 Bond, angle, dihedral, improper potentials...........................................................................12010.3 Compute styles......................................................................................................................12010.4 Dump styles..........................................................................................................................12110.5 Dump custom output options................................................................................................12110.6 Fix styles...............................................................................................................................12110.7 Input script commands..........................................................................................................12310.8 Kspace computations............................................................................................................12410.9 Minimization styles...............................................................................................................12410.10 Pairwise potentials..............................................................................................................12410.11 Region styles.......................................................................................................................12510.11 Body styles..........................................................................................................................12510.13 Thermodynamic output options..........................................................................................12510.14 Variable options..................................................................................................................12610.15 Submitting new features for inclusion in LAMMPS..........................................................126

11. Python interface to LAMMPS.......................................................................................................12911.1 Overview of running LAMMPS from Python......................................................................12911.2 Overview of using Python from a LAMMPS script.............................................................13011.3 Building LAMMPS as a shared library................................................................................13111.4 Installing the Python wrapper into Python............................................................................131

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Table of Contents11.5 Extending Python with MPI to run in parallel......................................................................13211.6 Testing the Python-LAMMPS interface...............................................................................13411.7 Using LAMMPS from Python..............................................................................................13511.8 Example Python scripts that use LAMMPS.........................................................................139

12. Errors.............................................................................................................................................14112.1 Common problems................................................................................................................14112.2 Reporting bugs......................................................................................................................14212.3 Error & warning messages....................................................................................................142Errors:...........................................................................................................................................143Warnings:......................................................................................................................................238

13. Future and history..........................................................................................................................24713.1 Coming attractions................................................................................................................24713.2 Past versions..........................................................................................................................2475.3.1 USER-CUDA package.........................................................................................................2495.3.2 GPU package.......................................................................................................................2535.3.3 USER-INTEL package........................................................................................................2575.3.4 KOKKOS package...............................................................................................................2625.3.5 USER-OMP package...........................................................................................................2705.3.6 OPT package........................................................................................................................273

angle_style charmm command............................................................................................................275angle_style charmm/kk command.......................................................................................................275angle_style charmm/omp command....................................................................................................275angle_style class2 command...............................................................................................................277angle_style class2/omp command.......................................................................................................277angle_coeff command.........................................................................................................................279angle_style cosine command...............................................................................................................281angle_style cosine/omp command.......................................................................................................281angle_style cosine/delta command......................................................................................................283angle_style cosine/delta/omp command..............................................................................................283angle_style cosine/periodic command.................................................................................................285angle_style cosine/periodic/omp command........................................................................................285angle_style cosine/shift command.......................................................................................................287angle_style cosine/shift/omp command..............................................................................................287angle_style cosine/shift/exp command................................................................................................289angle_style cosine/shift/exp/omp command........................................................................................289angle_style cosine/squared command.................................................................................................291angle_style cosine/squared/omp command.........................................................................................291angle_style dipole command...............................................................................................................293angle_style dipole/omp command.......................................................................................................293angle_style fourier command..............................................................................................................295angle_style fourier/omp command......................................................................................................295angle_style fourier/simple command..................................................................................................297angle_style fourier/simple/omp command..........................................................................................297angle_style harmonic command..........................................................................................................299angle_style harmonic/kk command.....................................................................................................299angle_style harmonic/omp command..................................................................................................299angle_style hybrid command...............................................................................................................301angle_style none command.................................................................................................................303

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Table of Contentsangle_style quartic command..............................................................................................................304angle_style quartic/omp command......................................................................................................304angle_style sdk command....................................................................................................................306angle_style command..........................................................................................................................307angle_style table command.................................................................................................................309angle_style table/omp command.........................................................................................................309atom_modify command.......................................................................................................................312atom_style command...........................................................................................................................315balance command................................................................................................................................319Body particles......................................................................................................................................324bond_style class2 command................................................................................................................327bond_style class2/omp command........................................................................................................327bond_coeff command..........................................................................................................................329bond_style fene command...................................................................................................................331bond_style fene/kk command..............................................................................................................331bond_style fene/omp command...........................................................................................................331bond_style fene/expand command......................................................................................................333bond_style fene/expand/omp command..............................................................................................333bond_style harmonic command...........................................................................................................335bond_style harmonic/kk command......................................................................................................335bond_style harmonic/omp command..................................................................................................335bond_style harmonic/shift command..................................................................................................337bond_style harmonic/shift/omp command..........................................................................................337bond_style harmonic/shift/cut command............................................................................................339bond_style harmonic/shift/cut/omp command....................................................................................339bond_style hybrid command...............................................................................................................341bond_style morse command................................................................................................................343bond_style morse/omp command........................................................................................................343bond_style none command..................................................................................................................345bond_style nonlinear command...........................................................................................................346bond_style nonlinear/omp command..................................................................................................346bond_style quartic command...............................................................................................................348bond_style quartic/omp command......................................................................................................348bond_style command...........................................................................................................................350bond_style table command..................................................................................................................352bond_style table/omp command..........................................................................................................352boundary command.............................................................................................................................355box command......................................................................................................................................357change_box command.........................................................................................................................358clear command.....................................................................................................................................363comm_modify command.....................................................................................................................364comm_style command.........................................................................................................................366compute command...............................................................................................................................367compute ackland/atom command........................................................................................................371compute angle/local command............................................................................................................373compute angmom/chunk command.....................................................................................................375compute basal/atom command............................................................................................................377compute body/local command.............................................................................................................379

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Table of Contentscompute bond/local command.............................................................................................................381compute centro/atom command..........................................................................................................383compute chunk/atom command...........................................................................................................385compute cluster/atom command..........................................................................................................393compute cna/atom command...............................................................................................................394compute com command.......................................................................................................................396compute com/chunk command............................................................................................................397compute contact/atom command.........................................................................................................399compute coord/atom command...........................................................................................................400compute damage/atom command........................................................................................................402compute dihedral/local command........................................................................................................403compute dilatation/atom command.....................................................................................................404compute displace/atom command.......................................................................................................405compute erotate/asphere command.....................................................................................................406compute erotate/rigid command..........................................................................................................407compute erotate/sphere command.......................................................................................................408compute erotate/sphere/atom command..............................................................................................409compute event/displace command.......................................................................................................410compute fep command........................................................................................................................411compute group/group command..........................................................................................................415compute gyration command................................................................................................................417compute gyration/chunk command.....................................................................................................419compute heat/flux command...............................................................................................................421compute improper/local command......................................................................................................425compute inertia/chunk command........................................................................................................426compute ke command..........................................................................................................................428compute ke/atom command.................................................................................................................429compute ke/atom/eff command...........................................................................................................430compute ke/eff command....................................................................................................................432compute ke/rigid command.................................................................................................................434compute meso_e/atom command........................................................................................................435compute meso_rho/atom command.....................................................................................................436compute meso_t/atom command.........................................................................................................437compute_modify command.................................................................................................................438compute msd command.......................................................................................................................439compute msd/chunk command............................................................................................................441compute msd/nongauss command.......................................................................................................443compute omega/chunk command........................................................................................................445compute pair command.......................................................................................................................447compute pair/local command..............................................................................................................449compute pe command..........................................................................................................................451compute pe/cuda command.................................................................................................................451compute pe/atom command.................................................................................................................453compute plasticity/atom command......................................................................................................455compute pressure command................................................................................................................456compute pressure/cuda command........................................................................................................456compute property/atom command.......................................................................................................459compute property/chunk command.....................................................................................................462

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Table of Contentscompute property/local command.......................................................................................................464compute rdf command.........................................................................................................................466compute reduce command...................................................................................................................469compute reduce/region command........................................................................................................469compute saed command......................................................................................................................472compute slice command......................................................................................................................476compute smd/contact_radius command..............................................................................................478compute smd/damage command.........................................................................................................479compute smd/hourglass_error command.............................................................................................480compute smd/internal_energy command.............................................................................................481compute smd/plastic_strain command................................................................................................482compute smd/plastic_strain_rate command........................................................................................483compute smd/rho command................................................................................................................484compute smd/tlsph_defgrad command................................................................................................485compute smd/tlsph_dt command.........................................................................................................486compute smd/tlsph_num_neighs command........................................................................................487compute smd/tlsph_shape command...................................................................................................488compute smd/tlsph_strain command...................................................................................................489compute smd/tlsph_strain_rate command...........................................................................................490compute smd/tlsph_stress command...................................................................................................491compute smd/triangle_mesh_vertices.................................................................................................492compute smd/ulsph_num_neighs command........................................................................................493compute smd/ulsph_strain command..................................................................................................494compute smd/ulsph_strain_rate command..........................................................................................495compute smd/ulsph_stress command..................................................................................................496compute smd/vol command.................................................................................................................497compute sna/atom command...............................................................................................................498compute snad/atom command.............................................................................................................498compute snav/atom command.............................................................................................................498compute stress/atom command............................................................................................................503compute temp command......................................................................................................................506compute temp/cuda command.............................................................................................................506compute temp/asphere command........................................................................................................508compute temp/chunk command...........................................................................................................511compute temp/com command..............................................................................................................515compute temp/cs command.................................................................................................................517compute temp/deform command.........................................................................................................519compute temp/deform/eff command...................................................................................................521compute temp/drude command...........................................................................................................522compute temp/eff command................................................................................................................524compute temp/partial command..........................................................................................................526compute temp/partial/cuda command..................................................................................................526compute temp/profile command..........................................................................................................528compute temp/ramp command............................................................................................................531compute temp/region command..........................................................................................................533compute temp/region/eff command.....................................................................................................535compute temp/rotate command...........................................................................................................536compute temp/sphere command..........................................................................................................538

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Table of Contentscompute ti command...........................................................................................................................540compute torque/chunk command........................................................................................................542compute vacf command.......................................................................................................................544compute vcm/chunk command............................................................................................................546compute voronoi/atom command........................................................................................................548compute xrd command........................................................................................................................551create_atoms command.......................................................................................................................555create_bonds command.......................................................................................................................560create_box command...........................................................................................................................562delete_atoms command.......................................................................................................................564delete_bonds command.......................................................................................................................567dielectric command.............................................................................................................................570dihedral_style charmm command........................................................................................................571dihedral_style charmm/kk command..................................................................................................571dihedral_style charmm/omp command...............................................................................................571dihedral_style class2 command...........................................................................................................573dihedral_style class2/omp command...................................................................................................573dihedral_coeff command.....................................................................................................................577dihedral_style cosine/shift/exp command...........................................................................................579dihedral_style cosine/shift/exp/omp command...................................................................................579dihedral_style fourier command..........................................................................................................581dihedral_style fourier/omp command..................................................................................................581dihedral_style harmonic command......................................................................................................583dihedral_style harmonic/omp command.............................................................................................583dihedral_style helix command.............................................................................................................585dihedral_style helix/omp command....................................................................................................585dihedral_style hybrid command..........................................................................................................587dihedral_style multi/harmonic command............................................................................................589dihedral_style multi/harmonic/omp command....................................................................................589dihedral_style nharmonic command....................................................................................................591dihedral_style nharmonic/omp command...........................................................................................591dihedral_style none command.............................................................................................................593dihedral_style opls command..............................................................................................................594dihedral_style opls/kk command.........................................................................................................594dihedral_style opls/omp command......................................................................................................594dihedral_style quadratic command......................................................................................................596dihedral_style quadratic/omp command..............................................................................................596dihedral_style command......................................................................................................................598dihedral_style table command.............................................................................................................600dihedral_style table/omp command.....................................................................................................600dimension command............................................................................................................................603displace_atoms command....................................................................................................................604dump command...................................................................................................................................606dump image command........................................................................................................................606dump movie command........................................................................................................................606dump molfile command.......................................................................................................................606dump image command........................................................................................................................614dump movie command........................................................................................................................614

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Table of Contentsdump_modify command......................................................................................................................622dump molfile command.......................................................................................................................633echo command.....................................................................................................................................635fix command........................................................................................................................................636fix adapt command..............................................................................................................................641fix adapt/fep command........................................................................................................................645fix addforce command.........................................................................................................................649fix addforce/cuda command................................................................................................................649fix addtorque command.......................................................................................................................652fix append/atoms command.................................................................................................................654fix atc command..................................................................................................................................656fix atom/swap command......................................................................................................................661fix ave/atom command........................................................................................................................664fix ave/chunk command......................................................................................................................666fix ave/correlate command..................................................................................................................672fix ave/histo command........................................................................................................................677fix ave/histo/weight command............................................................................................................677fix ave/spatial command......................................................................................................................682fix ave/spatial/sphere command..........................................................................................................688fix ave/time command.........................................................................................................................693fix aveforce command.........................................................................................................................698fix aveforce/cuda command................................................................................................................698fix balance command...........................................................................................................................700fix bond/break command.....................................................................................................................705fix bond/create command....................................................................................................................708fix bond/swap command......................................................................................................................712fix box/relax command........................................................................................................................715fix colvars command...........................................................................................................................720fix deform command...........................................................................................................................722fix deposit command...........................................................................................................................730fix drag command................................................................................................................................734fix drude command..............................................................................................................................735fix drude/transform/direct command...................................................................................................736fix drude/transform/inverse command................................................................................................736fix dt/reset command...........................................................................................................................739fix efield command..............................................................................................................................741fix enforce2d command.......................................................................................................................744fix enforce2d/cuda command..............................................................................................................744fix evaporate command.......................................................................................................................745fix external command..........................................................................................................................747fix freeze command.............................................................................................................................750fix freeze/cuda command....................................................................................................................750fix gcmc command..............................................................................................................................752fix gld command..................................................................................................................................757fix gle command..................................................................................................................................760fix gravity command............................................................................................................................763fix gravity/cuda command...................................................................................................................763fix gravity/omp command...................................................................................................................763

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Table of Contentsfix heat command................................................................................................................................766fix imd command.................................................................................................................................768fix indent command.............................................................................................................................771fix ipi command...................................................................................................................................774fix langevin command.........................................................................................................................776fix langevin/kk command....................................................................................................................776fix langevin/drude command...............................................................................................................781fix langevin/eff command....................................................................................................................785fix lb/fluid command...........................................................................................................................787fix lb/momentum command................................................................................................................793fix lb/pc command...............................................................................................................................795fix lb/rigid/pc/sphere command...........................................................................................................796fix lb/viscous command.......................................................................................................................798fix lineforce command.........................................................................................................................800fix meso command..............................................................................................................................801fix meso/stationary command..............................................................................................................802fix_modify command..........................................................................................................................803fix momentum command.....................................................................................................................804fix move command..............................................................................................................................806 fix msst command...............................................................................................................................810fix neb command.................................................................................................................................813fix nvt command..................................................................................................................................815fix nvt/cuda command.........................................................................................................................815fix nvt/omp command..........................................................................................................................815fix npt command..................................................................................................................................815fix npt/cuda command.........................................................................................................................815fix npt/omp command..........................................................................................................................815fix nph command.................................................................................................................................815fix nph/omp command.........................................................................................................................815fix nvt/eff command............................................................................................................................824fix npt/eff command............................................................................................................................824fix nph/eff command...........................................................................................................................824fix nph/asphere command....................................................................................................................827fix nph/asphere/omp command...........................................................................................................827fix nph/sphere command.....................................................................................................................830fix nph/sphere/omp command.............................................................................................................830fix nphug command.............................................................................................................................833fix nphug/omp command.....................................................................................................................833fix npt/asphere command....................................................................................................................837fix npt/asphere/omp command............................................................................................................837fix npt/sphere command......................................................................................................................840fix npt/sphere/omp command..............................................................................................................840fix nve command.................................................................................................................................843fix nve/cuda command........................................................................................................................843fix nve/kk command............................................................................................................................843fix nve/omp command.........................................................................................................................843fix nve/asphere command....................................................................................................................845fix nve/asphere/noforce command......................................................................................................846

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Table of Contentsfix nve/body command........................................................................................................................847fix nve/eff command............................................................................................................................848fix nve/limit command........................................................................................................................849fix nve/line command..........................................................................................................................851fix nve/noforce command....................................................................................................................852fix nve/sphere command......................................................................................................................853fix nve/sphere/omp command.............................................................................................................853fix nve/tri command............................................................................................................................855fix nvt/asphere command....................................................................................................................856fix nvt/asphere/omp command............................................................................................................856fix nvt/sllod command.........................................................................................................................859fix nvt/sllod/omp command.................................................................................................................859fix nvt/sllod/eff command...................................................................................................................862fix nvt/sphere command......................................................................................................................864fix nvt/sphere/omp command..............................................................................................................864fix oneway command..........................................................................................................................867fix orient/fcc command........................................................................................................................868fix phonon command...........................................................................................................................872fix pimd command...............................................................................................................................875fix planeforce command......................................................................................................................879fix poems.............................................................................................................................................880fix pour command................................................................................................................................882fix press/berendsen command.............................................................................................................886fix print command...............................................................................................................................889fix property/atom command................................................................................................................891fix qbmsst command............................................................................................................................894fix qeq/point command........................................................................................................................898fix qeq/shielded command...................................................................................................................898fix qeq/slater command.......................................................................................................................898fix qeq/dynamic command..................................................................................................................898fix qeq/comb command.......................................................................................................................901fix qeq/comb/omp command...............................................................................................................901fix qeq/reax command.........................................................................................................................903fix qmmm command............................................................................................................................905fix qtb command..................................................................................................................................906fix reax/bonds command.....................................................................................................................909fix reax/c/bonds command..................................................................................................................909fix reax/c/species command................................................................................................................910fix recenter command..........................................................................................................................913fix restrain command...........................................................................................................................915fix rigid command...............................................................................................................................918fix rigid/nve command........................................................................................................................918fix rigid/nvt command.........................................................................................................................918fix rigid/npt command.........................................................................................................................918fix rigid/nph command........................................................................................................................918fix rigid/small command......................................................................................................................918fix rigid/nve/small command...............................................................................................................918fix rigid/nvt/small command...............................................................................................................918

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Table of Contentsfix rigid/npt/small command...............................................................................................................918fix rigid/nph/small command..............................................................................................................918fix saed/vtk command..........................................................................................................................929fix setforce command..........................................................................................................................932fix setforce/cuda command..................................................................................................................932fix shake command..............................................................................................................................934fix shake/cuda command.....................................................................................................................934fix rattle command...............................................................................................................................934fix smd command................................................................................................................................938fix smd/adjust_dt command................................................................................................................941fix smd/integrate_tlsph command.......................................................................................................942fix smd/integrate_ulsph command......................................................................................................943fix smd/move_tri_surf command........................................................................................................944fix smd/setvel command......................................................................................................................946fix smd/wall_surface command...........................................................................................................949fix spring command.............................................................................................................................950fix spring/rg command........................................................................................................................952fix spring/self command......................................................................................................................954fix srd command..................................................................................................................................956fix store/force command......................................................................................................................962fix store/state command.......................................................................................................................963fix temp/berendsen command..............................................................................................................965fix temp/berendsen/cuda command.....................................................................................................965fix temp/csvr command.......................................................................................................................968fix temp/csld command.......................................................................................................................968fix temp/rescale command...................................................................................................................971fix temp/rescale/cuda command..........................................................................................................971fix temp/rescale/limit/cuda command.................................................................................................971fix temp/rescale/eff command.............................................................................................................974fix tfmc command................................................................................................................................976fix thermal/conductivity command......................................................................................................979fix ti/rs command.................................................................................................................................982fix ti/spring command..........................................................................................................................985fix tmd command.................................................................................................................................988fix ttm command..................................................................................................................................990fix ttm/mod command.........................................................................................................................990fix tune/kspace command....................................................................................................................995fix vector command.............................................................................................................................997fix viscosity command.......................................................................................................................1000fix viscous command.........................................................................................................................1003fix viscous/cuda command................................................................................................................1003fix wall/lj93 command.......................................................................................................................1005fix wall/lj126 command.....................................................................................................................1005fix wall/lj1043 command...................................................................................................................1005fix wall/colloid command..................................................................................................................1005fix wall/harmonic command..............................................................................................................1005fix wall/gran command......................................................................................................................1010fix wall/piston command...................................................................................................................1013

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Table of Contentsfix wall/reflect command...................................................................................................................1015fix wall/region command...................................................................................................................1018fix wall/srd command........................................................................................................................1022group command.................................................................................................................................1025group2ndx command.........................................................................................................................1029if command........................................................................................................................................1030improper_style class2 command.......................................................................................................1033improper_style class2/omp command...............................................................................................1033improper_coeff command.................................................................................................................1036improper_style cossq command........................................................................................................1038improper_style cossq/omp command................................................................................................1038improper_style cvff command...........................................................................................................1040improper_style cvff/omp command..................................................................................................1040improper_style fourier command......................................................................................................1042improper_style fourier/omp command..............................................................................................1042improper_style harmonic command..................................................................................................1044improper_style harmonic/kk command.............................................................................................1044improper_style harmonic/omp command..........................................................................................1044improper_style hybrid command.......................................................................................................1046improper_style none command.........................................................................................................1047improper_style ring command...........................................................................................................1048improper_style ring/omp command..................................................................................................1048improper_style command..................................................................................................................1050improper_style umbrella command...................................................................................................1052improper_style umbrella/omp command...........................................................................................1052include command...............................................................................................................................1054info command....................................................................................................................................1055jump command..................................................................................................................................1057kspace_modify command..................................................................................................................1059kspace_style command......................................................................................................................1064label command...................................................................................................................................1070lattice command.................................................................................................................................1071log command.....................................................................................................................................1075mass command..................................................................................................................................1076min_modify command.......................................................................................................................1078min_style command...........................................................................................................................1080minimize command...........................................................................................................................1082molecule command............................................................................................................................1086neb command.....................................................................................................................................1093neigh_modify command....................................................................................................................1099neighbor command............................................................................................................................1102newton command...............................................................................................................................1104next command...................................................................................................................................1105package command.............................................................................................................................1108pair_style adp command....................................................................................................................1117pair_style adp/omp command............................................................................................................1117pair_style airebo command................................................................................................................1120pair_style airebo/omp command.......................................................................................................1120

LAMMPS Users Manual

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Table of Contentspair_style rebo command..................................................................................................................1120pair_style rebo/omp command..........................................................................................................1120pair_style awpmd/cut command........................................................................................................1123pair_style beck command..................................................................................................................1125pair_style beck/gpu command...........................................................................................................1125pair_style beck/omp command..........................................................................................................1125pair_style body command..................................................................................................................1127pair_style bop command....................................................................................................................1129pair_style born command..................................................................................................................1136pair_style born/omp command..........................................................................................................1136pair_style born/gpu command...........................................................................................................1136pair_style born/coul/long command..................................................................................................1136pair_style born/coul/long/cs command..............................................................................................1136pair_style born/coul/long/cuda command..........................................................................