The scaling of molecular dynamics on the KSR1

R. Haacke, Bernard Pettitt

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

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.

Original languageEnglish (US)
Title of host publicationProceedings of the 28th Annual Hawaii International Conference on System Sciences, HICSS 1995
PublisherIEEE Computer Society
Pages142-152
Number of pages11
ISBN (Electronic)0818669306
DOIs
StatePublished - Jan 1 1995
Externally publishedYes
Event28th Annual Hawaii International Conference on System Sciences, HICSS 1995 - Wailea, United States
Duration: Jan 3 1995Jan 6 1995

Publication series

NameProceedings of the Annual Hawaii International Conference on System Sciences
Volume5
ISSN (Print)1530-1605

Conference

Conference28th Annual Hawaii International Conference on System Sciences, HICSS 1995
CountryUnited States
CityWailea
Period1/3/951/6/95

Fingerprint

Molecular dynamics
Trajectories
Communication

ASJC Scopus subject areas

  • Engineering(all)

Cite this

Haacke, R., & Pettitt, B. (1995). The scaling of molecular dynamics on the KSR1. In Proceedings of the 28th Annual Hawaii International Conference on System Sciences, HICSS 1995 (pp. 142-152). [375342] (Proceedings of the Annual Hawaii International Conference on System Sciences; Vol. 5). IEEE Computer Society. https://doi.org/10.1109/HICSS.1995.375342

The scaling of molecular dynamics on the KSR1. / Haacke, R.; Pettitt, Bernard.

Proceedings of the 28th Annual Hawaii International Conference on System Sciences, HICSS 1995. IEEE Computer Society, 1995. p. 142-152 375342 (Proceedings of the Annual Hawaii International Conference on System Sciences; Vol. 5).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Haacke, R & Pettitt, B 1995, The scaling of molecular dynamics on the KSR1. in Proceedings of the 28th Annual Hawaii International Conference on System Sciences, HICSS 1995., 375342, Proceedings of the Annual Hawaii International Conference on System Sciences, vol. 5, IEEE Computer Society, pp. 142-152, 28th Annual Hawaii International Conference on System Sciences, HICSS 1995, Wailea, United States, 1/3/95. https://doi.org/10.1109/HICSS.1995.375342
Haacke R, Pettitt B. The scaling of molecular dynamics on the KSR1. In Proceedings of the 28th Annual Hawaii International Conference on System Sciences, HICSS 1995. IEEE Computer Society. 1995. p. 142-152. 375342. (Proceedings of the Annual Hawaii International Conference on System Sciences). https://doi.org/10.1109/HICSS.1995.375342
Haacke, R. ; Pettitt, Bernard. / The scaling of molecular dynamics on the KSR1. Proceedings of the 28th Annual Hawaii International Conference on System Sciences, HICSS 1995. IEEE Computer Society, 1995. pp. 142-152 (Proceedings of the Annual Hawaii International Conference on System Sciences).
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