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Computational aspects of many-body potentials

Published online by Cambridge University Press:  09 May 2012

Steven J. Plimpton  and
Aidan P. Thompson
Steven J. Plimpton
Affiliation:
Sandia National Laboratories, Albuquerque, NM; email sjplimp@sandia.gov
Aidan P. Thompson
Affiliation:
Scalable Algorithms Department, Sandia National Laboratories, Albuquerque, NM; athomps@sandia.gov
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Abstract

We discuss the relative complexity and computational cost of several popular many-body empirical potentials, developed by the materials science community over the past 30 years. The inclusion of more detailed many-body effects has come at a computational cost, but the cost still scales linearly with the number of atoms modeled. This is enabling very large molecular dynamics simulations with unprecedented atomic-scale fidelity to physical and chemical phenomena. The cost and scalability of the potentials, run in serial and parallel, are benchmarked in the LAMMPS molecular dynamics code. Several recent large calculations performed with these potentials are highlighted to illustrate what is now possible on current supercomputers. We conclude with a brief mention of high-performance computing architecture trends and the research issues they raise for continued potential development and use.

Keywords

Simulationfracturenanostructureembrittlement
Type
Research Article
Information
MRS Bulletin , Volume 37 , Issue 5: Three decades of many-body potentials in materials research , May 2012 , pp. 513 - 521
Copyright
Copyright © Materials Research Society 2012

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