28th Hawaii International Conference on System Sciences (HICSS'95) Hawaii, USA January 04-January 07 ISBN: 0-8186-6921-7
Molecular dynamics and many other particle based simulation techniques are often highly parallelizable in principle. In practice many algorithms for concurrency can lead to irreproducible trajectories. We suggest a method for providing reproducible simulations that suffers only a small performance penalty. Results for scaling of the molecular dynamics code ESP to the KSR1 parallel computer are also given and the effects of trying to overlap computation and communication on the KSR are discussed. Algorithms are discussed with particular attention focused on the force summation aspects.
Index Terms:
molecular dynamics method; physics; physics computing; digital simulation; parallel machines; parallel algorithms; molecular dynamics; particle based simulation techniques; highly parallelizable; concurrency; irreproducible trajectories; reproducible simulations; performance penalty; ESP; KSR1 parallel computer
Citation:
R. Haacke, B. Montgomery Pettitt, "The scaling of molecular dynamics on the KSR1," hicss, pp.142, 28th Hawaii International Conference on System Sciences (HICSS'95), 1995 Usage of this product signifies your acceptance of the Terms of Use. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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