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Molecular dynamics for very large systems on massively parallel computers: The MPSim program

✍ Scribed by Lim, Kian-Tat; Brunett, Sharon; Iotov, Mihail; McClurg, Richard B.; Vaidehi, Nagarajan; Dasgupta, Siddharth; Taylor, Stephen; Goddard, William A.

Publisher: John Wiley and Sons
Year: 1997
Tongue: English
Weight: 377 KB
Volume: 18
Category: Article
ISSN: 0192-8651
DOI: 10.1002/(sici)1096-987x(199703)18:4<501::aid-jcc5>3.0.co;2-x

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✦ Synopsis

We describe the implementation of the cell multipole method CMM in a Ž . Ž . complete molecular dynamics MD simulation program MPSim for massively parallel supercomputers. Tests are made of how the program scales with size Ž . Ž . linearly and with number of CPUs nearly linearly in applications involving up to 10 7 particles and up to 500 CPUs. Applications include estimating the surface tension of Ar and calculating the structure of rhinovirus 14 without requiring icosahedral symmetry.