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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
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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.

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