Development Status of ABINIT-MP in 2021
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- MOCHIZUKI Yuji
- Department of Chemistry, Rikkyo University (Nishi-Ikebukuro 3-34-1, Toshima-ku, Tokyo, 171-8501, Japan) Institute of Industrial Science, The University of Tokyo (Komaba 4-6-1, Meguro-ku, Tokyo, 153-8505, Japan)
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- NAKANO Tatsuya
- National Institute of Health Sciences (Tonomachi 3-25-26, Kawasaki-ku, Kawasaki-shi Kanagawa, 210-951, Japan)
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- SATO Shinya
- NEC Solution Innovators, Ltd. (Shiromi 1-4-24, NEC Kansai Building, Chuo-ku, Osaka, 540-8551, Japan)
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- SAKAKURA Kota
- Foundation for Computational Science (Minatojima Minamicho 7-1-28 Computational Science Center Building 1F, Chuo-ku, Kobe, 650-0047, Japan)
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- WATANABE Hiromasa
- HPC Systems Inc. (Kaigan 3-9-15 LOOP-X 8F, Minato-ku, Tokyo, 108-0022, Japan)
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- OKUWAKI Koji
- Department of Chemistry, Rikkyo University (Nishi-Ikebukuro 3-34-1, Toshima-ku, Tokyo, 171-8501, Japan)
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- OHSHIMA Satoshi
- Information Technology Center, Nagoya University (Furo-cho, Chikusa-ku, Nagoya, 464-8601, Japan)
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- KATAGIRI Takahiro
- Information Technology Center, Nagoya University (Furo-cho, Chikusa-ku, Nagoya, 464-8601, Japan)
Bibliographic Information
- Other Title
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- FMOプログラムABINIT-MPの整備状況2021
Description
<p>We have been developing the ABINIT-MP program for fragment molecular orbital (FMO) calculations over 20 years. In 2021, the Open Version 2 series has started for large scale systems consisting of more than ten thousand fragments. This letter describes the current status of ABINIT-MP, including the speed-up as well as the situation of distributions over supercomputing facilities in Japan.</p>
Journal
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- Journal of Computer Chemistry, Japan
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Journal of Computer Chemistry, Japan 20 (4), 132-136, 2021
Society of Computer Chemistry, Japan
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Details 詳細情報について
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- CRID
- 1390291767663895296
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- ISSN
- 13473824
- 13471767
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- Text Lang
- ja
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- Data Source
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- JaLC
- Crossref
- OpenAIRE
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- Abstract License Flag
- Disallowed
