Hostname: page-component-76fb5796d-vfjqv Total loading time: 0 Render date: 2024-04-28T03:41:48.702Z Has data issue: false hasContentIssue false
  • English
  • Français

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
Get access

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

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

1. Daw, M. S. and Baskes, M. I., Phys. Rev. B 29, 6443 (1984).Google Scholar
2. Foiles, S. M., Baskes, M. I., and Daw, M. S., Phys. Rev. B 33, 7983 (1986).Google Scholar
3. Baskes, M. I., Daw, M. S., Dodson, B. W., and Foiles, S. M., MRS Bulletin, 13, 28 (1988).Google Scholar
4. Foiles, S. M., Surf. Sci. 191, L779 (1987).Google Scholar
5. Merkle, K. L., Wolf, D., MRS Bulletin, 15, 42 (1990).Google Scholar
6. Nomura, M., Lee, S., and Adams, J.B., J. Mater. Res. 6, 1 (1991).Google Scholar
7. Plimpton, S. J. and Hendrickson, B. A., Sandia Report S91-1144J, available from Sandia National Labs, Albuquerque, NM, submitted for publication.Google Scholar
8. Fox, G., Johnson, M., et. al., Solving Problems on Concurrent Processors, Vol 1 (Prentice-Hall, New Jersey, 1988), p. 407.Google Scholar
9. Plimpton, S. J. and Wolf, E. D., Phys. Rev. B 41, 2712 (1990).Google Scholar
10. Plimpton, S. J., in Atomic Scale Calculations of Structure in Materials, edited by Daw, M. S. and Schluter, M. A. (Mater. Res. Soc. Proc. 193, Pittsburgh, PA. 1990) p. 333.Google Scholar
11. Grabow, M. H., Kurkjian, C. R., Inniss, D., Plimpton, S. J., to be presented at Am. Ceramic Soc. Mtg., Cincinnati, OH, April 1993.Google Scholar
12. Plimpton, S. J., Hendrickson, B. A., and Heffelfinger, G. S., to appear in proceedings of Sixth SIAM Conference on Parallel Processing for Scientific Computing, April 1993.Google Scholar