Mathematical Analysis of Coupled Parallel Simulations

Michael R. Shirts and Vijay S. Pande
Phys. Rev. Lett. 86, 4983 – Published 28 May 2001
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Abstract

A set of parallel replicas of a single simulation can be statistically coupled to closely approximate long trajectories. In many cases, this produces nearly linear speedup over a single simulation ( M times faster with M simulations), rendering previously intractable problems within reach of large computer clusters. Interestingly, by varying the coupling of the parallel simulations, it is possible in some systems to obtain greater than linear speedup. The methods are generalizable to any search algorithm with long residence times in intermediate states.

  • Received 10 October 2000

DOI:https://doi.org/10.1103/PhysRevLett.86.4983

©2001 American Physical Society

Authors & Affiliations

Michael R. Shirts and Vijay S. Pande

  • Department of Chemistry, Stanford University, Stanford, California 94305-5080

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Vol. 86, Iss. 22 — 28 May 2001

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