LAMMPS Molecular Dynamics Simulator
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LAMMPS is a classical molecular dynamics code, and an acronym for
Large-scale Atomic/Molecular Massively Parallel Simulator.
LAMMPS has potentials for solid-state materials (metals,
semiconductors) and soft matter (biomolecules, polymers) and
coarse-grained or mesoscopic systems. It can be used to model atoms
or, more generically, as a parallel particle simulator at the atomic,
meso, or continuum scale.
LAMMPS runs on single processors or in parallel using message-passing
techniques and a spatial-decomposition of the simulation domain. Many
of its models have versions that provide accelerated performance on
CPUs, GPUs, and Intel Xeon Phis. The code is designed to be easy to
modify or extend with new functionality.
LAMMPS is distributed as an open source code under
the terms of the GPL. The current version can be downloaded
here. Links are also included to older F90/F77
versions. Periodic releases are also available on
LAMMPS is distributed by Sandia National Laboratories, a US
Department of Energy laboratory. The main authors of LAMMPS are
listed on this page along with contact info and other
contributors. Funding for LAMMPS development has come primarily from
DOE (OASCR, OBER, ASCI, LDRD, Genomes-to-Life) and is acknowledged
The LAMMPS web site is hosted by Sandia, which has this Privacy and
Search the LAMMPS web pages
Recent LAMMPS News
- (5/18) New fix bond/react command to
enable simulation of one or more complex heuristic reactions that
rearrange molecular topology. See details
- (3/18) New stable release, 16Mar18
- (9/17) Wrapper on the LATTE DFTB
(density-functional tight-binding) quantum code via the fix
latte command. See details
- (9/17) USER-MESO package from the
Karniadakis group at Brown University, with various dissipative
particle dynamics (DPD) models, including eDPD, mDPD, tDPD. See
- (8/17) New stable release, 11Aug17
- Biennial LAMMPS Workshop and
Symposium in ABQ, NM. PDFs of talks
and posters and the tutorial sessions are available at the workshop
- (3/17) New stable release, 31Mar17 version.
- (1/17) Added a fix
mscg command to enable building of multi-scale
coarse-graining (MSCG) models via the Voth group's (U Chicago) MS-CG
- (12/16) Significant features added to
LAMMPS in the fourth quarter of 2016 include these new commands:
compute global/atom global_atom.html,
temper/grem and fix grem,
pair tersoff/mod/c, pair
agni, pair born/coul/dsf and
pair_style born/coul/dsf/cs, dump
nc and dump nc/mpiio, fix
halt, fix dpd/energy,
dump_modify thresh LAST option, and fix
wall/gran/region. See authors
here and details here.
- (11/16) Added temper/grem
and fix grem commands to enable tempering
via the generalized replica exchange method (gREM) method.
- (10/16) Added a fix
wall/gran/region command which allows
geometric regions to act as boundaries for granular particles.
- (9/16) Significant features added to
LAMMPS in the third quarter of 2016 include these new commands: allow
for multiple procs per replica with the neb command,
options for weighted load balancing via the balance
and fix balance commands, fix
cmap for CHARMM ff 5-body crossterms, pair_style
vashishta/table, Kokkos support for
kspace_style pppm, fix
controller, wildcard syntax for specifying
multiple vector values or multiple array columns, for input to other
commands (compute, fix, dump, thermo output), and dihedral_style
spherical. See authors
here and details here.
- (9/16) Added options for weighted
load-balancing to the balance and fix
balance commands, which can be useful for better
overall performance of heterogeneous simulation models.
- (9/16) Added a fix
cmap command for 5-body CMAP crossterms as defined
by the CHARMM force field between overlapping dihedrals.
- (9/16) Added Kokkos support (GPU, Phi)
for long-range electrostatics via the kspace_style
- (8/16) Added a fix
controller command to enable guiding of a
simulation to a desired target. If uses a control loop feedback
mechanism known as a proportional-integral-derivative (PID)
- (6/16) Significant features added to
LAMMPS in the second quarter of 2016 include these new commands:
Kokkos version of pair_style reax/c, timeout
option for timer command, fix
spring/chunk, fix ehex,
reactive models for the USER-DPD
package, restructuring of doc
dir with new tools for building the doc pages,
morse/soft, and compute
dipole/chunk. See authors
here and details here.
- (6/16) Added a Kokkos version of the
ReaxFF potential, i.e. pair_style reax/c/kk, so
it can be run using OpenMP or on GPUs or Intel Phis.
- (6/16) Added reactivity extensions to the
USER-DPD package to enable reactive DPD
- (3/16) Significant features added to
LAMMPS in the first quarter of 2016 include these new commands: pair
bond, compute angle,
compute dihedral, compute
nvt/body, fix npt/body,
fix nph/body, compute
package, variety of new styles
added to the USER-INTEL
package, and dump
image options for line, triangle, body particles.
See authors here and details here.
- (2/16) Added a dump
custom/vtk command that outputs snapshots in
VTK format readable by the VTK visualization
toolkit or other visualization tools that use it,
such as ParaView.
- (2/16) Added a USER-DPD
package for performing DPD simulations at
constant energy/temperature/pressure/enthalpy with an efficient
Shardlow splitting integrator.
- Old new
(see the Pictures and
Movies pages for more examples of LAMMPS
Blood flow in capillaries
This is work by Kirill Lykov (kirill.lykov at usi.ch), Xuejin Li et al
at the USI, Switzerland and Brown University, USA to develop new Open
Boundary Condition (OBC) methods for particle-based methods suitable
to simulate flow of deformable bodies in complex computational domains
with several inlets and outlets.
The image (left) and movie (right) show the application of the OBCs to
red blood cell flow in a straight pipe, bifurcation, and a part of a
capillary network. The program Blender was used for the rendering.
This paper has further details.
Inflow/Outflow Boundary Conditions for Particle-Based Blood Flow
Simulations: Application to Arterial Bifurcations and Trees, K.
Lykov, X. Li, H. Lei, I. V. Pivkin, G. E. Karniadakis, PLoS
Computational Biology 11(8): e1004410