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LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales☆,☆☆
Thompson, Aidan P. Aktulga, H. Metin Berger, Richard A. Bolintineanu, Dan S. Brown, W. Michael Crozier, Paul Stewart In't Veld, Pieter J. Kohlmeyer, Axel Moore, Stan Gerald Nguyen, Trung Dac
Thompson, Aidan P.
Aktulga, H. Metin
Berger, Richard A.
Bolintineanu, Dan S.
Brown, W. Michael
Crozier, Paul Stewart
In't Veld, Pieter J.
Kohlmeyer, Axel
Moore, Stan Gerald
Nguyen, Trung Dac
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Journal article
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2021-10-28
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Chemistry
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http://dx.doi.org/10.1016/j.cpc.2021.108171
Abstract
Since the classical molecular dynamics simulator LAMMPS was released as an open source code in 2004, it has become a widely-used tool for particle-based modeling of materials at length scales ranging from atomic to mesoscale to continuum. Reasons for its popularity are that it provides a wide variety of particle interaction models for different materials, that it runs on any platform from a single CPU core to the largest supercomputers with accelerators, and that it gives users control over simulation details, either via the input script or by adding code for new interatomic potentials, constraints, diagnostics, or other features needed for their models. As a result, hundreds of people have contributed new capabilities to LAMMPS and it has grown from fifty thousand lines of code in 2004 to a million lines today. In this paper several of the fundamental algorithms used in LAMMPS are described along with the design strategies which have made it flexible for both users and developers. We also highlight some capabilities recently added to the code which were enabled by this flexibility, including dynamic load balancing, on-the-fly visualization, magnetic spin dynamics models, and quantum-accuracy machine learning interatomic potentials.
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Aidan P. Thompson, H. Metin Aktulga, Richard Berger, Dan S. Bolintineanu, W. Michael Brown, Paul S. Crozier, Pieter J. in 't Veld, Axel Kohlmeyer, Stan G. Moore, Trung Dac Nguyen, Ray Shan, Mark J. Stevens, Julien Tranchida, Christian Trott, Steven J. Plimpton, LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales, Computer Physics Communications, Volume 271, 2022, 108171, ISSN 0010-4655, https://doi.org/10.1016/j.cpc.2021.108171.
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Elsevier
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Computer Physics Communications, Vol. 271
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