TY - GEN
T1 - The scaling of molecular dynamics on the KSR1
AU - Haacke, R.
AU - Pettitt, B. M.
N1 - Publisher Copyright:
© 1995 IEEE.
PY - 1995
Y1 - 1995
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85063441182&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85063441182&partnerID=8YFLogxK
U2 - 10.1109/HICSS.1995.375342
DO - 10.1109/HICSS.1995.375342
M3 - Conference contribution
AN - SCOPUS:85063441182
T3 - Proceedings of the Annual Hawaii International Conference on System Sciences
SP - 142
EP - 152
BT - Proceedings of the 28th Annual Hawaii International Conference on System Sciences, HICSS 1995
PB - IEEE Computer Society
T2 - 28th Annual Hawaii International Conference on System Sciences, HICSS 1995
Y2 - 3 January 1995 through 6 January 1995
ER -