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-MESO	mesoscale DPD models	pair_style edpd	USER/meso	no
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-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