Massively Parallel Molecular Dynamics and Simulations for Many-Body Potentials
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AbstractWe 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.
2002 ◽
Vol 13
(06)
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pp. 759-769
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2001 ◽
Vol 12
(06)
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pp. 865-870
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2003 ◽
Vol 5
(9)
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pp. 1211-1216
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2002 ◽
Vol 13
(03)
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pp. 367-373
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2000 ◽
Vol 128
(1-2)
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pp. 477-491
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