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| http://dx.doi.org/10.6028/jres.123.004 | DOI Listing |
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Parallel Prefetching for Canonical Ensemble Monte Carlo Simulations.
J Phys Chem A
September 2020
Chemical Informatics Research Group, Chemical Sciences Division, National Institute of Standards and Technology, Gaithersburg, Maryland 20899-8380, United States.
In order to enable large-scale molecular simulations, algorithms must efficiently utilize multicore processors that continue to increase in total core count over time with relatively stagnant clock speeds. Although parallelized molecular dynamics (MD) software has taken advantage of this trend in computer hardware, single-particle perturbations with Monte Carlo (MC) are more difficult to parallelize than system-wide updates in MD using domain decomposition. Instead, prefetching reconstructs the serial Markov chain after computing multiple MC trials in parallel.
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