About LAMMPS on LAMMPS Molecular Dynamics Simulator

Citing LAMMPS

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The following CPC paper is the canonical reference to use for citing LAMMPS. It gives an overview of the code including its parallel algorithms, design features, performance, and brief highlights of many of its materials modeling capabilities. If you wish, you can also mention the URL of the LAMMPS website in your paper.

LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales, A. P. Thompson, H. M. Aktulga, R. Berger, D. S. Bolintineanu, W. M. Brown, P. S. Crozier, P. J. in ’t Veld, A. Kohlmeyer, S. G. Moore, T. D. Nguyen, R. Shan, M. J. Stevens, J. Tranchida, C. Trott, S. J. Plimpton, Comp. Phys. Comm. 271 (2022) 108171, doi:10.1016/j.cpc.2021.108171.

Contributors

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LAMMPS includes contributions from hundreds of people: this page recognizes package authors whose work deserves special mention, the team that designed and tested the original version of LAMMPS, and — in a chronological timeline — everybody who contributed a feature, command, or tool.

Special recognition

The following folks deserve special recognition. Many of the packages they have written are unique for an MD code and LAMMPS would not be as general-purpose as it is without their expertise and efforts.

Developers

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The current LAMMPS developers are listed below. You can email an individual developer with a question, or reach all of them at developers@lammps.org.

Axel

Steve

Aidan

Richard

Germain

Joel

Jake

James

Meg

Stan

Trung

Current developers

Name	Affiliation	Email	Areas of expertise
Axel Kohlmeyer	Temple University	akohlmey at gmail.com	OpenMP, library interface, LAMMPS-GUI, GitHub, MatSci forum, code maintenance, testing, releases
Steve Plimpton	Sandia National Labs (retired)	sjplimp at gmail.com	original author, MD kernels, parallel algorithms & scalability, code structure and design
Aidan Thompson	Sandia National Labs	athomps at sandia.gov	manybody potentials, machine-learned potentials, materials science, statistical mechanics
-	-	-	-
Richard Berger	Los Alamos National Lab	richard.berger at outlook.com	Python, HPC, DevOps
Germain Clavier	Laboratoire CIMAP	germain.clavier at unicaen.fr	organic molecules and polymers, mechanical properties, surfaces, integrators, coarse-graining
Joel Clemmer	Sandia National Labs	jtclemm at sandia.gov	granular systems, fluid/solid mechanics
Jacob R. Gissinger	Stevens Institute of Technology	jgissing at stevens.edu	reactive molecular dynamics, macromolecular systems, type labels
James Goff	Sandia National Labs	jmgoff at sandia.gov	machine-learned potentials, QEq solvers, Python
Meg McCarthy	Sandia National Labs	megmcca at sandia.gov	metal alloys, microstructure, machine-learned potentials
Stan Moore	Sandia National Labs	stamoor at sandia.gov	Kokkos, KSpace solvers, ReaxFF
Trung Nguyen	University of Chicago	ndactrung at gmail.com	soft matter, GPU package, DIELECTRIC package, regression testing

Past developers

Paul Crozier (Sandia National Labs)
Mark Stevens (Sandia National Labs)
Ray Shan (while at Sandia National Labs and Materials Design)

Contributors

LAMMPS includes contributions from hundreds of people. The Contributors page lists package authors who deserve special recognition, the team that designed and tested the original version, and a chronological timeline of who contributed each feature, command, or tool.

Funding

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LAMMPS development has been funded by the US Department of Energy (DOE), through its CRADA, LDRD, ASCI, ECP, and other programs. This funding has come from DOE’s Office of Advanced Scientific Computing Research (ASCR) and Office of Biological and Environmental Research (BER).

Some funding for LAMMPS has come from DOE’s Genomics:GTL program under the project “Carbon Sequestration in Synechococcus Sp.: From Molecular Machines to Hierarchical Modeling”.

Some funding for LAMMPS has come from DOE’s National Institute for NanoEngineering (NINE) program under the project “Nanocomposite Materials Design: Scientific Understanding and Control of Rheology, Assembly and Functionality”.

Governing Body

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(coming soon)

History of LAMMPS

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Origins

LAMMPS began in the mid-1990s under a cooperative research & development agreement (CRADA) between two US Department of Energy labs (Sandia and LLNL) and three companies (Cray, Bristol-Myers Squibb, and DuPont). The goal was a large-scale parallel classical molecular-dynamics code; the effort was led by Steve Plimpton at Sandia.

After the CRADA ended, a final Fortran 77 version, LAMMPS 99, was released, followed by a Fortran 90 rewrite, LAMMPS 2001. The current LAMMPS is a C++ rewrite, first released as open source in September 2004. It absorbed features from older Sandia parallel MD codes — ParaDyn, Warp, and GranFlow — and, from late 2006, many-body potentials (Stillinger-Weber, Tersoff, ReaxFF) and charge equilibration from Aidan Thompson’s GRASP code.

R&D 100 Award for LAMMPS

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LAMMPS received an R&D 100 award in 2018. These awards are given annually — see the R&D World website — and are an industry-wide competition rewarding the practical applications of science.

Award summary

LAMMPS: Atomistic Simulation of Materials — LAMMPS is a widely-used molecular dynamics simulation package that models materials from the atomistic to mesoscale to continuum scales. It can be run on machines from desktop computers to the largest supercomputers, to explore the structural and dynamic properties of materials and provide insights not easily accessible to experimental observation.