Improvement, Parallelization and Performance Evaluation of Routines for Electron Repulsion Integrals in Fragment Molecular Orbital Method Program ABINIT-MP
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- Inadomi Yuichi
- Fuji Research Institute Corporation
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- Nakano Tatsuya
- National Institute of Health Science
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- Kitaura Kazuo
- National Institute of Advanced Industrial Science and Technology
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- Nagashima Umpei
- National Institute of Advanced Industrial Science and Technology
Bibliographic Information
- Other Title
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- 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
- フラグメント ブンシ キドウホウ プログラム ABINIT MP ニ オケル 2 デンシ セキブン ルーチン ノ コウソクカ ナラビニ ヘイレツカ ト セイノウ ヒョウカ
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Description
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.
Journal
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- Symposium on Chemical Information and Computer Sciences<br> Symposium on Structure-Activity Relationships
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Symposium on Chemical Information and Computer Sciences<br> Symposium on Structure-Activity Relationships tokusi (0), JP29-JP29, 2001
Division of Chemical Information and Computer Sciences, The Chemical Society of Japan/Division of Structure -Activity Studies, The Pharmaceutical Society of Japan
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Keywords
Details 詳細情報について
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- CRID
- 1390001205592540032
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- NII Article ID
- 130004575177
- 110002725979
- 130004575373
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- NII Book ID
- AA11560614
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- ISSN
- 03875806
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- NDL BIB ID
- 5891443
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- Data Source
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- JaLC
- NDL Search
- CiNii Articles
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- Abstract License Flag
- Disallowed
