LAMMPS Molecular Dynamics Simulator

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This is the home page for the classical molecular dynamics code LAMMPS, an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator. The current version of LAMMPS is 15 Jan 2010.

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LAMMPS has potentials for soft materials (biomolecules, polymers) and solid-state materials (metals, semiconductors) 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. 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. The last major release is also available on SourceForge.

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 here.


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LAMMPS Highlight

(see the Pictures and Movies pages for more examples of LAMMPS calculations)

This is work by Reese Jones (rjones at sandia.gov), Jeremy Templeton (jatempl at sandia.gov), and Jon Zimmerman (jzimmer at sandia.gov) at Sandia using their ATC package to couple finite element (FE) and molecular dynamics (MD) calculations. The package creates a FE mesh and passes information back and forth between the MD and FE representations of the problem each timestep.

The figures show (left to right):

The doc page for the fix atc command has further details and cites these 2 papers:

An atomistic-to-continuum coupling method for heat transfer in solids, G. J. Wagner, R. E. Jones, J. A. Templeton, and M. L. Parks, Special Issue of Computer Methods and Applied Mechanics, 197, 3351-3365 (2008). (abstract)

Calculation of stress in atomistic simulation, J. A. Zimmerman, E. B. Webb III, J. J. Hoyt, R. E. Jones, P. A. Klein, and D. J. Bammann, Special Issue of Modelling and Simulation in Materials Science and Engineering, 12, S319 (2004). (abstract)