Parallel Implementation of Nonadditive Gaussian Process Potentials for Monte Carlo Simulations

Broad, Jack; Wheatley, Richard J.; Graham, Richard S.

doi:10.1021/acs.jctc.3c00113

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Parallel Implementation of Nonadditive Gaussian Process Potentials for Monte Carlo Simulations

Broad, Jack·Wheatley, Richard J.·Graham, Richard S.

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Abstract

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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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY Ab initio calculations Algorithms Chemical calculations Monte Carlo simulations Quantum mechanics

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Broad, Jack, Wheatley, Richard J., Graham, Richard S.. 2023-06-27. Parallel Implementation of Nonadditive Gaussian Process Potentials for Monte Carlo Simulations. https://doi.org/10.1021/acs.jctc.3c00113

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