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. 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 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 Shengfeng Cheng (chengsf at at Virginia Tech and Gary Grest at Sandia, to model self-assembly of nanoparticles at a liquid-vapor interface, induced by evaporation of the surrounding solvent. The quality of the remaining nanoparticle crystal structure is a result of the competition between evaporation rate and nanoparticle diffusion time.

The first figure shows snapshots of the simulation from different views. The second is a Voronoi tesselation of the top layer of the nanoparticle substrate. The coloring in both figures is based on a hexagonal order parameter for the local neighborhood of each particle. The third figure is an animation of the evaporation and ordering process.

This paper has further details:

Molecular dynamics simulations of evaporation-induced nanoparticle assembly, S. Cheng and G. S. Grest, J Chem Phys, 138, 064701 (2013). (abstract)