LAMMPS
Encyclopedia
LAMMPS is a molecular dynamics
program from Sandia National Laboratories
.. LAMMPS makes use of MPI
for parallel communication and is a free open-source code, distributed under the terms of the GNU General Public License
.
LAMMPS was originally developed under a Cooperative Research and Development Agreement
(CRADA) between two laboratories from United States Department of Energy
and three other laboratories from private sector firms. It is currently maintained and distributed by researchers at the Sandia National Laboratories
.
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 sub-domain. LAMMPS is most efficient (in a parallel computing sense) for systems whose particles fill a 3D rectangular box with approximately uniform density.
Molecular dynamics
Molecular dynamics is a computer simulation of physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a period of time, giving a view of the motion of the atoms...
program from Sandia National Laboratories
Sandia National Laboratories
The Sandia National Laboratories, managed and operated by the Sandia Corporation , are two major United States Department of Energy research and development national laboratories....
.. LAMMPS makes use of MPI
Message Passing Interface
Message Passing Interface is a standardized and portable message-passing system designed by a group of researchers from academia and industry to function on a wide variety of parallel computers...
for parallel communication and is a free open-source code, distributed under the terms of the GNU General Public License
GNU General Public License
The GNU General Public License is the most widely used free software license, originally written by Richard Stallman for the GNU Project....
.
LAMMPS was originally developed under a Cooperative Research and Development Agreement
Cooperative Research and Development Agreement
In the United States, a cooperative research and development agreement is an agreement between a government agency and a private company to work together on research and development.-Description:...
(CRADA) between two laboratories from United States Department of Energy
United States Department of Energy
The United States Department of Energy is a Cabinet-level department of the United States government concerned with the United States' policies regarding energy and safety in handling nuclear material...
and three other laboratories from private sector firms. It is currently maintained and distributed by researchers at the Sandia National Laboratories
Sandia National Laboratories
The Sandia National Laboratories, managed and operated by the Sandia Corporation , are two major United States Department of Energy research and development national laboratories....
.
Features
For computational efficiency LAMMPS uses neighbor lists to keep track of nearby particles. The lists are optimized for systems with particles that are repulsive at short distances, so that the local density of particles never becomes 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 sub-domain. LAMMPS is most efficient (in a parallel computing sense) for systems whose particles fill a 3D rectangular box with approximately uniform density.
See also
- Parallel computingParallel computingParallel computing is a form of computation in which many calculations are carried out simultaneously, operating on the principle that large problems can often be divided into smaller ones, which are then solved concurrently . There are several different forms of parallel computing: bit-level,...
- Software for molecular mechanics modeling
- Molecular design softwareMolecular Design softwareMolecular design software is software for molecular modeling, that provides special support for developing molecular models de novo.In contrast to the usual molecular modeling programs such as the molecular dynamics and quantum chemistry programs, such software directly supports the aspects related...