フラグメント分子軌道法プログラムABINIT-MPにおける２電子積分ルーチンの高速化ならびに並列化と性能評価

稲富 雄一; 中野 達也; 北浦 和夫; 長嶋 雲兵

doi:10.11545/ciqs.tokusi.0.JP29.0

24th Symposium on Chemical Information and Computer Sciences

DOI https://doi.org/10.11545/ciqs.tokusi.0.JP29.0

Conference information

Host: Division of Chemical Information and Computer Science, The Chemical Society of Japan

Co-host: The Pharmaceutical Society of Japan, Japan Society for Bioscience, Biotechnology, and Agrochemistry, The Japan Society for Analytical Chemistry, Japan Chemistry Program Exchange, Japanese Society for Information and Systems in Education (Approaval)

Poster Session

Improvement, Parallelization and Performance Evaluation of Routines for Electron Repulsion Integrals in Fragment Molecular Orbital Method Program ABINIT-MP

*Yuichi Inadomi, Tatsuya Nakano, Kazuo Kitaura, Umpei Nagashima

Author information

Keywords: Fragment Molecular Orbital Method, Two Electron Repulsion Integral, Parallelization, Performance Evaluation, Performance Improvement

CONFERENCE PROCEEDINGS FREE ACCESS

Pages JP29

Details

Abstract

We have coded the programs for the fast elecrton repulsion integrals (ERIs) calculation using the hybrid algorithm and embedded them into the ABINIT-MP program developed to perform the fragment molecular orbital calculation. Furthermore, parallelization and performance evaluation of our routines were also carried out. As the results, our routines shows better perforance than original routines coded using only VRR algorithm and high parallelization efficiency. Our performance evaluation indicated that the decreases of not only floating point operations but memory accesses are needed for the fast ERI calculation.

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