Parallel Implementation of Nonadditive Gaussian Process Potentials for Monte Carlo Simulations

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

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.

Citation

Broad, J., Wheatley, R. J., & Graham, R. S. (2023). Parallel Implementation of Nonadditive Gaussian Process Potentials for Monte Carlo Simulations. Journal of Chemical Theory and Computation, 19(13), 4322-4333. https://doi.org/10.1021/acs.jctc.3c00113

• Journal Article Type: Article
• Acceptance Date: Jun 8, 2023
• Online Publication Date: Jun 27, 2023
• Publication Date: Jul 11, 2023
• Deposit Date: Jun 23, 2023
• Publicly Available Date: Jun 28, 2024
• Journal: Journal of chemical theory and computation
• Print ISSN: 1549-9618
• Electronic ISSN: 1549-9626
• Publisher: American Chemical Society
• Peer Reviewed: Peer Reviewed
• Volume: 19
• Issue: 13
• Pages: 4322-4333
• DOI: https://doi.org/10.1021/acs.jctc.3c00113
• Keywords: Physical and Theoretical Chemistry; Computer Science Applications
• Public URL: https://nottingham-repository.worktribe.com/output/22185509
• Publisher URL: https://pubs.acs.org/doi/10.1021/acs.jctc.3c00113