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Adventures in Improving the Scaling and Accuracy of a Parallel Molecular Dynamics Program

✍ Scribed by Michael Crowley; Tom Darden; Thomas Cheatham; David Deerfield

Book ID
110256086
Publisher
Springer US
Year
1997
Tongue
English
Weight
516 KB
Volume
11
Category
Article
ISSN
0920-8542

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✍ Lim, Kian-Tat; Brunett, Sharon; Iotov, Mihail; McClurg, Richard B.; Vaidehi, Nag πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 377 KB πŸ‘ 1 views

We describe the implementation of the cell multipole method CMM in a Ε½ . Ε½ . complete molecular dynamics MD simulation program MPSim for massively parallel supercomputers. Tests are made of how the program scales with size Ε½ . Ε½ . linearly and with number of CPUs nearly linearly in applications invo