Hostname: page-component-78c5997874-ndw9j Total loading time: 0 Render date: 2024-11-06T09:46:42.272Z Has data issue: false hasContentIssue false
  • English
  • Français

Massively Parallel Molecular Dynamics and Simulations for Many-Body Potentials

Published online by Cambridge University Press:  10 February 2011

L. T. Wille ,
C. F. Cornwell  and
W. C. Morrey
L. T. Wille
Affiliation:
Department of Physics, Florida Atlantic University, Boca Raton, FL 33431
C. F. Cornwell
Affiliation:
Department of Physics, Florida Atlantic University, Boca Raton, FL 33431
W. C. Morrey
Affiliation:
Department of Physics, Florida Atlantic University, Boca Raton, FL 33431
Get access

Abstract

We discuss the implementation of classical molecular dynamics simulations on Single- Instruction Multiple-Data computers with two-dimensional mesh connectivity. Specific timing results are given for the MasPar MP-1, complemented by a general time complexity analysis. Our main interest is in simulations with a number of particles N that is comparable to the number of processors P. In particular, we discuss results for large Si-clusters with up to 2000 particles, using a Stillinger-Weber potential. Particular attention is paid to the problem of handling in an efficient way the calculation of the three-body potential and force.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 408: Symposium P – Materials Theory, Simulations, and Parallel Algorithms , 1995 , 125
Copyright
Copyright © Materials Research Society 1996

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

1. Allen, M. P. and Tildesley, D. J., Computer Simulation of Liquids, Clarendon Press, Oxford, 1987.Google Scholar
2. Gronbech-Jensen, N., Germann, T., Lomdahl, P. S., and Beazly, D. M., IEEE Comp. Sci. Eng. 2 (2), 4 (1995); D. M. Beazly and P. S. Lomdahl, SIAM News 28 (2), 1 (1995); 28 (3), 1 (1995).Google Scholar
3. Rapaport, D. C., Comp. Phys. Comm. 76, 301 (1993).Google Scholar
4. Nakano, A., Vashishta, P., and Kalia, R. K., Comp. Phys. Comm. 77, 303 (1993); R. K. Kalia, and P. Vashishta, 83, 197 (1994); P. Vashishta, A. Nakano, R. K. Kalia, and I. Ebbsjö, J. Non-Cryst. Solids 182, 59 (1995).Google Scholar
5. Plimpton, S., J. Comp. Phys. 117, 1 (1995).Google Scholar
6. Stillinger, F. H. and Weber, T. A., Phys. Rev. B 31, 5262 (1985).Google Scholar
7. lijima, S., Nature 354, 56 (1991); T. W. Ebbesen and P. M. Ajayan, Nature 358, 220 (1992).Google Scholar
8. Tersoff, J., Phys. Rev. Lett. 56, 632 (1986); 61, 2879 (1988); Phys. Rev. B 37, 6991 (1988); D. W. Brenner, Phys. Rev. B 42, 9458 (1990).Google Scholar
9. Cornwell, C. F. and Wille, L. T., presented at the 1995 MRS Fall Meeting, Boston, MA, 1995; to be published.Google Scholar
10. Trew, A. and Wilson, G., Past, Present, Parallel - A Survey of Available Parallel Computing Systems, Springer Verlag, Berlin, 1991; K. Hwang, Advanced Computer Architecture - Parallelism, Scalability, Programmability, McGraw-Hill, New York, 1993.Google Scholar
11. Kumar, V., Grama, A., Gupta, A., and Karypis, G., Introduction to Parallel Computing - Design and Analysis of Algorithms, Benjamin/Cummings, Redwood City, 1994.Google Scholar
12. Wille, L. T., Rogers, J. L., Burmester, C. P., and Gronsky, R., Future Generation Computer Systems 10, 331 (1994).Google Scholar