Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) is a
molecular dynamics
Molecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of the ...
program from
Sandia National Laboratories
Sandia National Laboratories (SNL), also known as Sandia, is one of three research and development laboratories of the United States Department of Energy's National Nuclear Security Administration (NNSA). Headquartered in Kirtland Air Force Ba ...
.
LAMMPS makes use of
Message Passing Interface (MPI) for parallel communication and is
free and open-source software, distributed under the terms of the
GNU General Public License
The GNU General Public License (GNU GPL or simply GPL) is a series of widely used free software licenses that guarantee end users the Four Freedoms (Free software), four freedoms to run, study, share, and modify the software. The license was th ...
.
LAMMPS was originally developed under a
Cooperative Research and Development Agreement
In the United States, a cooperative research and development agreement (CRADA or CRDA) is an agreement between a government agency and another government agency, a private company, non-profit, or university to work together on research and develop ...
(CRADA) between two laboratories from
United States Department of Energy
The United States Department of Energy (DOE) is an executive department of the U.S. federal government that oversees U.S. national energy policy and manages the research and development of nuclear power and nuclear weapons in the United Stat ...
and three other laboratories from private sector firms.
, it is maintained and distributed by researchers at the
Sandia National Laboratories
Sandia National Laboratories (SNL), also known as Sandia, is one of three research and development laboratories of the United States Department of Energy's National Nuclear Security Administration (NNSA). Headquartered in Kirtland Air Force Ba ...
and
Temple University
Temple University (Temple or TU) is a public state-related research university in Philadelphia, Pennsylvania. It was founded in 1884 by the Baptist minister Russell Conwell and his congregation Grace Baptist Church of Philadelphia then called Ba ...
.
Features
For computing efficiency, LAMMPS uses neighbor lists (
Verlet list A Verlet list (named after Loup Verlet) is a data structure in molecular dynamics simulations to efficiently maintain a list of all particles within a given cut-off distance of each other.
This method may easily be applied to Monte Carlo simulation ...
s) to keep track of nearby particles. The lists are optimized for systems with particles that repel at short distances, so that the local density of particles never grows too large.
On parallel computers, LAMMPS uses spatial-decomposition techniques to partition the simulation domain into small 3d sub-domains, one of which is assigned to each processor. Processors communicate and store ''ghost'' atom information for atoms that border their subdomain. LAMMPS is most efficient (in a parallel computing sense) for systems whose particles fill a 3D rectangular box with approximately uniform density.
LAMMPS also allows for coupled spin and molecular dynamics in an accelerated fashion.
LAMMPS is coupled to many analysis tools and engines as well.
See also
*
Parallel computing
Parallel computing is a type of computation in which many calculations or processes are carried out simultaneously. Large problems can often be divided into smaller ones, which can then be solved at the same time. There are several different fo ...
*
Comparison of software for molecular mechanics modeling
This is a list of computer programs that are predominantly used for molecular mechanics calculations.
See also
* Car–Parrinello molecular dynamics
* Comparison of force-field implementations
*Comparison of nucleic acid simulation software ...
*
Molecular design software Molecular design software is notable software for molecular modeling, that provides special support for developing molecular models ''de novo''.
In contrast to the usual molecular modeling programs, such as for molecular dynamics and quantum chemi ...
*
List of free and open-source software packages
This is a list of free and open-source software packages, computer software licensed under free software licenses and open-source licenses. Software that fits the Free Software Definition may be more appropriately called free software; the GNU ...
References
External links
*
Molecular dynamics software
Free science software
Sandia National Laboratories
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