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Parallel Molecular Dynamics With the Embedded Atom Method

Published online by Cambridge University Press:  01 January 1992

Steven J. Plimpton  and
Bruce A. Hendrickson
Steven J. Plimpton
Affiliation:
Sandia National Laboratories, Albuquerque, NM 87185
Bruce A. Hendrickson
Affiliation:
Sandia National Laboratories, Albuquerque, NM 87185
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Abstract

Parallel computing offers new capabilities for using molecular dynamics (MD) to simulate larger numbers of atoms and longer time scales. In this paper we discuss two methods we have used to implement the embedded atom method (EAM) formalism for molecular dynamics on multiple-instruction/multiple-data (MIMD) parallel computers. The first method (atom-decomposition) is simple and suitable for small numbers of atoms. The second method (force-decomposition) is new and is particularly appropriate for the EAM because all the computations are between pairs of atoms. Both methods have the advantage of not requiring any geometric information about the physical domain being simulated. We present timing results for the two parallel methods on a benchmark EAM problem and briefly indicate how the methods can be used in other kinds of materials MD simulations.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 291: Symposium O – Materials Theory and Modeling , 1992 , 37
Copyright
Copyright © Materials Research Society 1993

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References

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