Macromolecular dynamics on a shared-memo
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Robert D. Skeel
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Article
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1991
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John Wiley and Sons
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English
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This is a study of the effect of data structures and algorithms on parallelism and vectorization for the molecular dynamics package GROMOS. About 80% of the computing time (for the GROMOS benchmark) is spent on the nonbonded interactions, and an important issue is the method that is used for finding