6.1. Available Packages

This is the list of packages included in LAMMPS. The link for each package name gives more details.

Packages are supported by either the LAMMPS developers or the contributing authors and written in a syntax and style consistent with the rest of LAMMPS.

The “Example” column is a sub-directory in the examples directory of the distribution which has an input script that uses the package. E.g. “peptide” refers to the examples/peptide directory; PACKAGES/atc refers to the examples/PACKAGES/atc directory. The “Library” column indicates whether an extra library is needed to build and use the package:

  • no = no library

  • sys = system library: you likely have it on your machine

  • int = internal library: provided with LAMMPS, but you may need to build it

  • ext = external library: you will need to download and install it on your machine

Package

Description

Doc page

Example

Library

ADIOS

dump output via ADIOS

dump adios

PACKAGES/adios

ext

ASPHERE

aspherical particle models

Howto spherical

ellipse

no

ATC

Atom-to-Continuum coupling

fix atc

PACKAGES/atc

int

AWPMD

wave packet MD

pair_style awpmd/cut

PACKAGES/awpmd

int

BOCS

BOCS bottom up coarse graining

fix bocs

PACKAGES/bocs

no

BODY

body-style particles

Howto body

body

no

BROWNIAN

Brownian dynamics, self-propelled particles

fix brownian, fix propel/self

PACKAGES/brownian

no

CG-DNA

coarse-grained DNA force fields

src/CG-DNA/README

PACKAGES/cgdna

no

CG-SDK

SDK coarse-graining model

pair_style lj/sdk

PACKAGES/cgsdk

no

CLASS2

class 2 force fields

pair_style lj/class2

n/a

no

COLLOID

colloidal particles

atom_style colloid

colloid

no

COLVARS

collective variables library

fix colvars

PACKAGES/colvars

int

COMPRESS

I/O compression

dump */gz

n/a

sys

CORESHELL

adiabatic core/shell model

Howto coreshell

coreshell

no

DIELECTRIC

dielectric boundary solvers and force styles

compute efield/atom

PACKAGES/dielectric

no

DIFFRACTION

virtual x-ray and electron diffraction

compute xrd

PACKAGES/diffraction

no

DIPOLE

point dipole particles

pair_style lj/…/dipole

dipole

no

DPD-BASIC

basic DPD models

pair_styles dpd dpd/tstat dpd/ext dpd/ext/tstat

PACKAGES/dpd-basic

no

DPD-MESO

mesoscale DPD models

pair_style edpd

PACKAGES/dpd-meso

no

DPD-REACT

reactive dissipative particle dynamics

src/DPD-REACT/README

PACKAGES/dpd-react

no

DPD-SMOOTH

smoothed dissipative particle dynamics

src/DPD-SMOOTH/README

PACKAGES/dpd-smooth

no

DRUDE

Drude oscillators

Howto drude

PACKAGES/drude

no

EFF

electron force field

pair_style eff/cut

PACKAGES/eff

no

FEP

free energy perturbation

compute fep

PACKAGES/fep

no

GPU

GPU-enabled styles

Section gpu

Benchmarks

int

GRANULAR

granular systems

Howto granular

pour

no

H5MD

dump output via HDF5

dump h5md

n/a

ext

INTEL

optimized Intel CPU and KNL styles

Speed intel

Benchmarks

no

KIM

OpenKIM wrapper

pair_style kim

kim

ext

KOKKOS

Kokkos-enabled styles

Speed kokkos

Benchmarks

no

KSPACE

long-range Coulombic solvers

kspace_style

peptide

no

LATBOLTZ

Lattice Boltzmann fluid

fix lb/fluid

PACKAGES/latboltz

no

LATTE

quantum DFTB forces via LATTE

fix latte

latte

ext

MACHDYN

smoothed Mach dynamics

SMD User Guide

PACKAGES/machdyn

ext

MANIFOLD

motion on 2d surfaces

fix manifoldforce

PACKAGES/manifold

no

MANYBODY

many-body potentials

pair_style tersoff

shear

no

MC

Monte Carlo options

fix gcmc

n/a

no

MDI

client-server coupling

MDI Howto

PACKAGES/mdi

ext

MEAM

modified EAM potential (C++)

pair_style meam

meam

no

MESONT

mesoscopic tubular potential model

pair styles mesont/tpm, mesocnt

PACKAGES/mesont

int

MESSAGE

client/server messaging

message

message

int

MGPT

fast MGPT multi-ion potentials

pair_style mgpt

PACKAGES/mgpt

no

MISC

miscellaneous single-file commands

n/a

no

no

ML-HDNNP

High-dimensional neural network potentials

pair_style hdnnp

PACKAGES/hdnnp

ext

ML-IAP

multiple machine learning potentials

pair_style mliap

mliap

no

ML-PACE

Atomic Cluster Expansion potential

pair pace

PACKAGES/pace

ext

ML-QUIP

QUIP/libatoms interface

pair_style quip

PACKAGES/quip

ext

ML-RANN

Pair style for RANN potentials

pair rann

PACKAGES/rann

no

ML-SNAP

quantum-fitted potential

pair_style snap

snap

no

MOFFF

styles for MOF-FF force field

pair_style buck6d/coul/gauss

PACKAGES/mofff

no

MOLECULE

molecular system force fields

Howto bioFF

peptide

no

MOLFILE

VMD molfile plug-ins

dump molfile

n/a

ext

MPIIO

MPI parallel I/O dump and restart

dump

n/a

no

MSCG

multi-scale coarse-graining wrapper

fix mscg

mscg

ext

NETCDF

dump output via NetCDF

dump netcdf

n/a

ext

OPENMP

OpenMP-enabled styles

Speed omp

Benchmarks

no

OPT

optimized pair styles

Speed opt

Benchmarks

no

PERI

Peridynamics models

pair_style peri

peri

no

PHONON

phonon dynamical matrix

fix phonon

PACKAGES/phonon

no

PLUGIN

Plugin loader command

plugin

plugins

no

PLUMED

PLUMED free energy library

fix plumed

PACKAGES/plumed

ext

POEMS

coupled rigid body motion

fix poems

rigid

int

PTM

Polyhedral Template Matching

compute ptm/atom

n/a

no

PYTHON

embed Python code in an input script

python

python

sys

QEQ

QEq charge equilibration

fix qeq

qeq

no

QMMM

QM/MM coupling

fix qmmm

PACKAGES/qmmm

ext

QTB

quantum nuclear effects

fix qtb fix qbmsst

qtb

no

REACTION

chemical reactions in classical MD

fix bond/react

PACKAGES/reaction

no

REAXFF

ReaxFF potential (C/C++)

pair_style reaxc

reax

no

REPLICA

multi-replica methods

Howto replica

tad

no

RIGID

rigid bodies and constraints

fix rigid

rigid

no

SCAFACOS

wrapper for ScaFaCoS Kspace solver

kspace_style scafacos

PACKAGES/scafacos

ext

SHOCK

shock loading methods

fix msst

n/a

no

SMTBQ

second moment tight binding potential

pair_style smtbq

PACKAGES/smtbq

no

SPH

smoothed particle hydrodynamics

SPH User Guide

PACKAGES/sph

no

SPIN

magnetic atomic spin dynamics

Howto spins

SPIN

no

SRD

stochastic rotation dynamics

fix srd

srd

no

TALLY

pairwise tally computes

compute XXX/tally

PACKAGES/tally

no

UEF

extensional flow

fix nvt/uef

PACKAGES/uef

no

USER-MISC

single-file contributions

USER-MISC/README

USER-MISC

no

VORONOI

Voronoi tesselation

compute voronoi/atom

n/a

ext

VTK

dump output via VTK

compute vtk

n/a

ext

YAFF

additional styles implemented in YAFF

angle_style cross

PACKAGES/yaff

no