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June 1, 1998Physical review. B, Condensed matter574 citations

Parallel replica method for dynamics of infrequent events

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AVArthur F. Voter

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Abstract

Although molecular-dynamics simulations can be parallelized effectively to treat large systems (10^6--10^8 atoms), to date the power of parallel computers has not been harnessed to make analogous gains in time scale. I present a simple approach for infrequent-event systems that extends the time scale with high parallel efficiency. Integrating a replica of the system independently on each processor until the first transition occurs gives the correct transition-time distribution, and hence the correct dynamics. I obtain >90% efficiency simulating Cu (100) surface vacancy diffusion on 15 processors.

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Arthur F. Voter (1998) studied this question.

synapsesocial.com/papers/69d6bccafca0359822aa82afhttps://doi.org/10.1103/physrevb.57.r13985
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