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Cluster Molecular Dynamics on Massively Parallel Computers

Published online by Cambridge University Press:  26 February 2011

K. M. Nelson ,
S. T. Smith  and
L. T. Wille
K. M. Nelson
Affiliation:
Department of Physics, Florida Atlantic University, Boca Raton, FL 33431
S. T. Smith
Affiliation:
Department of Physics, Florida Atlantic University, Boca Raton, FL 33431
L. T. Wille
Affiliation:
Department of Physics, Florida Atlantic University, Boca Raton, FL 33431
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Abstract

We report the results of computer simulations of phase transitions in noble-gas clusters. The calculations were performed on a MasPar MP-l massively parallel computer with 8,192 processing elements (PE's). We discuss the efficient implementation of molecular dynamics algorithms for small clusters on this type of architecture. The simulations are based on a classical Lennard-Jones pair potential and follow the temporal evolution of the system by numerically integrating Newton's equations of motion using the Gear algorithm. Because the number of particles is much smaller than the number of PE's, optimal partitioning of the processing element array is an essential and non-trivial task.

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Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 278: Symposium W – Computational Methods in Materials Science , 1992 , 231
Copyright
Copyright © Materials Research Society 1992

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