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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 “Examples” column is a subdirectory in the examples directory of the distribution which has one or more input scripts that use the package. E.g. “peptide” refers to the examples/peptide directory; PACKAGES/atc refers to the examples/PACKAGES/atc directory. The “Lib” 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	Examples	Lib
ADIOS	dump output via ADIOS	dump adios	PACKAGES/adios	ext
AMOEBA	AMOEBA and HIPPO force fields	AMOEBA and HIPPO howto	amoeba	no
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
BPM	bonded particle models	Howto bpm	bpm	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-SPICA	SPICA (SDK) coarse-graining model	pair_style lj/spica	PACKAGES/cgspica	no
CLASS2	class 2 force fields	pair_style lj/class2	n/a	no
COLLOID	colloidal particles	atom_style colloid	colloid	no
COLVARS	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/ext	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
ELECTRODE	electrode charges to match potential	fix electrode/conp	PACKAGES/electrode	no
EXTRA-COMPUTE	additional compute styles	compute	n/a	no
EXTRA-DUMP	additional dump styles	dump	n/a	no
EXTRA-FIX	additional fix styles	fix	n/a	no
EXTRA-MOLECULE	additional molecular styles	molecular styles	n/a	no
EXTRA-PAIR	additional pair styles	pair_style	n/a	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
INTERLAYER	Inter-layer pair potentials	several pair styles	PACKAGES/interlayer	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
LEPTON	evaluate strings as potential function	pair_style lepton	PACKAGES/lepton	int
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 code coupling	MDI Howto	PACKAGES/mdi	ext
MEAM	modified EAM potential (C++)	pair_style meam	meam	no
MESONT	mesoscopic tubular potential model	pair styles mesocnt	PACKAGES/mesont	no
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-POD	Proper orthogonal decomposition potentials	pair pod	pod	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
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
ORIENT	fixes for orientation depended forces	fix orient/*	PACKAGES/orient_eco	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 reaxff	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 potentials	pair styles smtbq, smatb	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
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