کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
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503560 | 863780 | 2008 | 9 صفحه PDF | دانلود رایگان |
We examine parallel algorithms for molecular dynamics simulations involving long-range induction interactions. The algorithms are tested by performing molecular dynamics simulations of water with an intermolecular potential that explicitly includes contributions from pair, three-body and induction interactions. Both cyclic and balanced force decomposition methods are implemented to decompose the parallelizable components of induction, pair and three-body interactions using a message passing interface. We report that more than 90% of the induction calculation, and 98% of the total calculation can be effectively parallelized. A reasonably good speedup of 15.7 times and an efficiency of 49.1% are obtained on 32 processors with the balance force decomposition algorithm.
Journal: Computer Physics Communications - Volume 178, Issue 5, 1 March 2008, Pages 384–392