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Parallel Fock matrix construction program for molecular orbital calculation—Specific computer with a hierarchical network

Authors

  • Hiroaki Umeda,

    Corresponding author
    1. Research Institute for Computational Sciences, National Institute of Advanced Industrial Science and Technology, Umezono 1-1-1, Tsukuba, Ibaraki, Japan
    2. CREST, Japan Science and Technology Agency, 4-1-8 Honcho Kawaguchi, Saitama, Japan
    • Research Institute for Computational Sciences, National Institute of Advanced Industrial Science and Technology, Umezono 1-1-1, Tsukuba, Ibaraki, Japan
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  • Yuichi Inadomi,

    1. Institute of Systems, Information Technologies and Nanotechnologies, 3-8-33-711 Momochihama, Sawara-Ku, Fukuoka, Japan
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  • Hiroaki Honda,

    1. Institute of Systems, Information Technologies and Nanotechnologies, 3-8-33-711 Momochihama, Sawara-Ku, Fukuoka, Japan
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  • Umpei Nagashima

    1. Research Institute for Computational Sciences, National Institute of Advanced Industrial Science and Technology, Umezono 1-1-1, Tsukuba, Ibaraki, Japan
    2. CREST, Japan Science and Technology Agency, 4-1-8 Honcho Kawaguchi, Saitama, Japan
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Abstract

A parallel Fock matrix construction program for a hierarchical network has been developed on the molecular orbital calculation-specific EHPC system. To obtain high parallelization efficiency on the hierarchical network system, a multilevel dynamic load-balancing scheme was adopted, which provides equal load balance and localization of communications on a tree-structured hierarchical network. The parallelized Fock matrix construction routine was implemented into a GAMESS program on the EHPC system, which has a tree-structured hierarchical network. Benchmark results on a 63-processor system showed high parallelization efficiency even on the tree-structured hierarchical network. © 2008 Wiley Periodicals, Inc. J Comput Chem, 2009

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