Performance tests and improvements on the rmcdhf and rci programs of GRASP

Li, Yanting and Li, Jinqing and Song, Changxian and Zhang, Chunyu and Si, Ran and Wang, Kai and Godefroid, Michel and Gaigalas, Gediminas and Jönsson, Per and Chen, Chongyang (2023) Performance tests and improvements on the rmcdhf and rci programs of GRASP. Atoms, 11 (1). 12. ISSN 2218-2004 (https://doi.org/10.3390/atoms11010012)

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Abstract

The latest published version of GRASP (General-purpose Relativistic Atomic Structure Package), i.e., GRASP2018, retains a few suboptimal subroutines/algorithms, which reflect the limited memory and file storage of computers available in the 1980s. Here we show how the efficiency of the relativistic self-consistent-field (SCF) procedure of the multiconfiguration-Dirac–Hartree–Fock (MCDHF) method and the relativistic configuration-interaction (RCI) calculations can be improved significantly. Compared with the original GRASP codes, the present modified version reduces the CPU times by factors of a few tens or more. The MPI performances for all the original and modified codes are carefully analyzed. Except for diagonalization, all computational processes show good MPI scaling.

ORCID iDs

Li, Yanting, Li, Jinqing, Song, Changxian, Zhang, Chunyu ORCID logoORCID: https://orcid.org/0000-0003-1935-6907, Si, Ran, Wang, Kai, Godefroid, Michel, Gaigalas, Gediminas, Jönsson, Per and Chen, Chongyang; Aggarwal, Kanti M.
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