| Project/Area Number |
22550015
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Physical chemistry
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| Research Institution | Kyushu University |
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Principal Investigator |
INADOMI Yuichi 九州大学, 情報基盤研究開発センター, 学術研究員 (70437747)
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| Co-Investigator(Kenkyū-buntansha) |
AOYAGI Mutsumi 九州大学, 情報基盤研究開発センター, 教授 (00260026)
TAKAMI Toshiya 九州大学, 情報基盤研究開発センター, 准教授 (10270472)
MAKI Jun 九州先端科学技術研究所, 研究員 (10404047)
KOBAYASHI Taizo 九州大学, 情報基盤研究開発センター, 学術研究員 (20467880)
本田 宏明 財団法人九州先端科学技術研究所, 研究員 (80404044)
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| Project Period (FY) |
2010 – 2012
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| Project Status |
Completed (Fiscal Year 2012)
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| Budget Amount *help |
¥4,810,000 (Direct Cost: ¥3,700,000、Indirect Cost: ¥1,110,000)
Fiscal Year 2012: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2011: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
Fiscal Year 2010: ¥2,340,000 (Direct Cost: ¥1,800,000、Indirect Cost: ¥540,000)
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| Keywords | フラグメント分子軌道法 / 超並列化 / アプリケーションプログラムインターフェイス(API) / 生物物理化学 |
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| Research Abstract |
To carry out the effective massively parallel calculation of the fragment molecular orbital (FMO) method, we developed the parallel FMO program, OpenFMO. In addition, we probed the hierarchical structure of the FMO program and designed the interface of subprograms (modules) to make it easy to cooperate with the computer scientists and computer engineers to improve the performance of the parallel FMO program. In this study, we implemented the high performance FMO program and confirmed its high parallelization efficiency. And it was shown that the modules designed and implemented in this work was useful to construct the parallel FMO program in short time.
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