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
收藏
页码：4322 / 4333
页数：12
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