LAMMPS, an Open-source, High-performance Molecular Dynamics Code For Materials Modeling

National Laboratory: 
Sandia National Laboratories
Computational Tools Class: 
Process-Structure
Description: 

LAMMPS is a classical molecular dynamics code, widely used within the materials science community. It has potentials for solid-state materials (metals; semiconductors) and soft matter (biomolecules; polymers), as well as coarse-grained or mesoscopic systems. LAMMPS can be used to model atoms or, more generically, as a parallel particle simulator at the atomic, meso, or continuum scales. The code runs on a single processor or large clusters of multicore or graphics processing unit (GPU) compute nodes. To achieve both high parallel efficiency and single-node performance, LAMMPS combines spatial decomposition of the simulation domain over the nodes and thread-based parallelization within each node. The code is designed to be easily modified or extended with new functionality and is distributed as an open-source code (http://lammps.sandia.gov/open_source.html) under the terms of the General Public License (GPL) (http://www.gnu.org/copyleft/gpl.html).

Capability Bounds: 

LAMMPS is designed to run on a variety of platforms, from single-processor, small machines to massively parallel computers, including advanced manycore and GPU architectures.

Unique Aspects: 

LAMMPS is a true community code with tremendous and varied capability developed over 20 years by more than 100 contributors.

Availability: 

LAMMPS is published as open-source code available under a GPL license.

Single Point of Contact: 

Name: Steven Plimpton
Email: sjplimp@sandia.gov
 

References: 
  1. S. Plimpton, Fast Parallel Algorithms for Short-Range Molecular Dynamics, J Comp Phys, 117, 1-19 (1995)
  2. Andriy Ostapovets and Peter Molnar and Pavel Lejcek, Boundary plane distribution for Sigma 13 grain boundaries in magnesium, MATERIALS LETTERS, 137, 102-105 (2014).
  3. A new mechanism for twin growth in Mg alloys, A. Luque and M. Ghazisaeidi and W. A. Curtin, ACTA MATERIALIA, 81, 442-456 (2014).
  4. Atomistic nano-scale 3D simulations about effects of Cr percentage on the molecular dynamics parameters of Fe-9-12% Cr alloys at fusion reactor temperature conditions, T. Korkut and S. Sen, KERNTECHNIK, 79, 425-429 (2014).
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