Massively Parallel Molecular Dynamics and Simulations for Many-Body Potentials
- 1 January 1995
- journal article
- Published by Springer Nature in MRS Proceedings
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.Keywords
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