Parallel Implementation of Nonadditive Gaussian Process Potentials for Monte Carlo Simulations.

J Chem Theory Comput

School of Mathematical Sciences, University of Nottingham, Nottingham, NG7 2RD, England.

Published: July 2023

A strategy is presented to implement Gaussian process potentials in molecular simulations through parallel programming. Attention is focused on the three-body nonadditive energy, though all algorithms extend straightforwardly to the additive energy. The method to distribute pairs and triplets between processes is general to all potentials. Results are presented for a simulation box of argon, including full box and atom displacement calculations, which are relevant to Monte Carlo simulation. Data on speed-up are presented for up to 120 processes across four nodes. A 4-fold speed-up is observed over five processes, extending to 20-fold over 40 processes and 30-fold over 120 processes.

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http://www.ncbi.nlm.nih.gov/pmc/articles/PMC10339671PMC
http://dx.doi.org/10.1021/acs.jctc.3c00113DOI Listing

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