Parallel Implementation of Nonadditive Gaussian Process Potentials for Monte Carlo Simulations

被引：1

作者：

Broad, Jack ^{[3
]}

Wheatley, Richard J. ^{[1
]}

Graham, Richard S. ^{[2
]}

机构：

[1] Univ Nottingham, Sch Chem, Nottingham NG7 2RD, England

[2] Univ Nottingham, Sch Math Sci, Nottingham NG7 2RD, England

[3] Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2023年 / 19卷 / 13期

关键词：

POLARIZABLE MULTIPOLAR ELECTROSTATICS;

D O I：

10.1021/acs.jctc.3c00113

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A strategy is presented to implement Gaussian processpotentialsin molecular simulations through parallel programming. Attention isfocused on the three-body nonadditive energy, though all algorithmsextend straightforwardly to the additive energy. The method to distributepairs and triplets between processes is general to all potentials.Results are presented for a simulation box of argon, including fullbox and atom displacement calculations, which are relevant to MonteCarlo simulation. Data on speed-up are presented for up to 120 processesacross 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.

引用

页码：4322 / 4333

页数：12

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