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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 (Mon,) studied this question.
www.synapsesocial.com/papers/69d6bccafca0359822aa82af — DOI: https://doi.org/10.1103/physrevb.57.r13985
Arthur F. Voter
Physical review. B, Condensed matter
Los Alamos National Laboratory
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