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arXiv · 2402.03521

ParSplice: strong exa-scaling of molecular dynamics

Thomas D Swinburne
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Abstract

ParSplice D. Perez, E. D. Cubuk, A. Waterland, E. Kaxiras, and A. F. Voter, Long-Time Dynamics through Parallel Trajectory Splicing, Journal of Chemical Theory and Computation, 2016 is a molecular dynamics method for parallel-in-time trajectory generation, allowing this workhorse of in silico science to strong scale on massively parallel computers. Trajectories generated by ParSplice always have robust theoretical guarantees on their validity, with parameter choices only affecting the parallel efficiency. This commentary summarizes the ParSplice approach with minimal mathematical development, emphasizing how the theoretical underpinning is essential for deployment at the exascale.

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Thomas D Swinburne. 2024-02-05. ParSplice: strong exa-scaling of molecular dynamics. https://doi.org/10.25950/2f54b682

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