6.2. User packages

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

User packages have been contributed by users, and begin with the “user” prefix. If a contribution is a single command (single file), it is typically in the user-misc package. User packages don’t necessarily meet the requirements of the standard packages. This means the developers will try to keep things working and usually can answer technical questions about compiling the package. If you have problems using a specific feature provided in a user package, you may need to contact the contributor directly to get help. Information on how to submit additions you make to LAMMPS as single files or as a standard or user package is explained on the Modify contribute doc page.

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; USER/atc refers to the examples/USER/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

USER-ADIOS

dump output via ADIOS

dump adios

USER/adios

ext

USER-ATC

Atom-to-Continuum coupling

fix atc

USER/atc

int

USER-AWPMD

wave packet MD

pair_style awpmd/cut

USER/awpmd

int

USER-BOCS

BOCS bottom up coarse graining

fix bocs

USER/bocs

no

USER-CGDNA

coarse-grained DNA force fields

src/USER-CGDNA/README

USER/cgdna

no

USER-CGSDK

SDK coarse-graining model

pair_style lj/sdk

USER/cgsdk

no

USER-COLVARS

collective variables library

fix colvars

USER/colvars

int

USER-DIFFRACTION

virtual x-ray and electron diffraction

compute xrd

USER/diffraction

no

USER-DPD

reactive dissipative particle dynamics

src/USER-DPD/README

USER/dpd

no

USER-DRUDE

Drude oscillators

Howto drude

USER/drude

no

USER-EFF

electron force field

pair_style eff/cut

USER/eff

no

USER-FEP

free energy perturbation

compute fep

USER/fep

no

USER-H5MD

dump output via HDF5

dump h5md

n/a

ext

USER-INTEL

optimized Intel CPU and KNL styles

Speed intel

Benchmarks

no

USER-LB

Lattice Boltzmann fluid

fix lb/fluid

USER/lb

no

USER-MANIFOLD

motion on 2d surfaces

fix manifoldforce

USER/manifold

no

USER-MEAMC

modified EAM potential (C++)

pair_style meam/c

meamc

no

USER-MESODPD

mesoscale DPD models

pair_style edpd

USER/mesodpd

no

USER-MESONT

mesoscopic tubular potential model for nanotubes

pair style mesont/tpm, mesocnt

USER/mesont

int

USER-MGPT

fast MGPT multi-ion potentials

pair_style mgpt

USER/mgpt

no

USER-MISC

single-file contributions

USER-MISC/README

USER/misc

no

USER-MOFFF

styles for MOF-FF force field

pair_style buck6d/coul/gauss

USER/mofff

no

USER-MOLFILE

VMD molfile plug-ins

dump molfile

n/a

ext

USER-NETCDF

dump output via NetCDF

dump netcdf

n/a

ext

USER-OMP

OpenMP-enabled styles

Speed omp

Benchmarks

no

USER-PHONON

phonon dynamical matrix

fix phonon

USER/phonon

no

USER-PLUMED

PLUMED free energy library

fix plumed

USER/plumed

ext

USER-PTM

Polyhedral Template Matching

compute ptm/atom

n/a

no

USER-QMMM

QM/MM coupling

fix qmmm

USER/qmmm

ext

USER-QTB

quantum nuclear effects

fix qtb fix qbmsst

qtb

no

USER-QUIP

QUIP/libatoms interface

pair_style quip

USER/quip

ext

USER-REACTION

chemical reactions in classical MD

fix bond/react

USER/reaction

no

USER-REAXC

ReaxFF potential (C/C++)

pair_style reaxc

reax

no

USER-SCAFACOS

wrapper on ScaFaCoS solver

kspace_style scafacos

USER/scafacos

ext

USER-SDPD

smoothed dissipative particle dynamics

pair_style sdpd/taitwater/isothermal

USER/sdpd

no

USER-SMD

smoothed Mach dynamics

SMD User Guide

USER/smd

ext

USER-SMTBQ

second moment tight binding QEq potential

pair_style smtbq

USER/smtbq

no

USER-SPH

smoothed particle hydrodynamics

SPH User Guide

USER/sph

no

USER-TALLY

pairwise tally computes

compute XXX/tally

USER/tally

no

USER-UEF

extensional flow

fix nvt/uef

USER/uef

no

USER-VTK

dump output via VTK

compute vtk

n/a

ext

USER-YAFF

additional styles implemented in YAFF

angle_style cross

USER/yaff

no