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

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.

SUBMITTER: Broad J 

PROVIDER: S-EPMC10339671 | biostudies-literature | 2023 Jul

REPOSITORIES: biostudies-literature