Multi-level parallelization of quantum-chemical calculations

Dmitri G Fedorov; Buu Q Pham

doi:10.1063/5.0144917

Multi-level parallelization of quantum-chemical calculations

J Chem Phys. 2023 Apr 28;158(16):164106. doi: 10.1063/5.0144917.

Authors

Dmitri G Fedorov¹, Buu Q Pham²

Affiliations

¹ Research Center for Computational Design of Advanced Functional Materials (CD-FMat), National Institute of Advanced Industrial Science and Technology (AIST), 1-1-1 Umenzono, Tsukuba, Ibaraki 305-8568, Japan.
² Department of Chemistry and Ames Laboratory, Iowa State University, 201 Spedding Hall, Ames, Iowa 50011, USA.

PMID: 37098765
DOI: 10.1063/5.0144917

Abstract

Strategies for multiple-level parallelizations of quantum-mechanical calculations are discussed, with an emphasis on using groups of workers for performing parallel tasks. These parallel programming models can be used for a variety ab initio quantum chemistry approaches, including the fragment molecular orbital method and replica-exchange molecular dynamics. Strategies for efficient load balancing on problems of increasing granularity are introduced and discussed. A four-level parallelization is developed based on a multi-level hierarchical grouping, and a high parallel efficiency is achieved on the Theta supercomputer using 131 072 OpenMP threads.