Performance enhancement and generalization of massively parallel quantum chemistry calculation open source software SMASH
| Project/Area Number |
16K00175
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Multi-year Fund |
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| Section | 一般 |
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| Research Field |
High performance computing
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| Research Institution | Institute for Molecular Science |
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Principal Investigator |
Ishimura Kazuya 分子科学研究所, 理論・計算分子科学研究領域, 特任研究員 (80390681)
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| Project Period (FY) |
2016-04-01 – 2019-03-31
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| Project Status |
Completed (Fiscal Year 2018)
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| Budget Amount *help |
¥4,160,000 (Direct Cost: ¥3,200,000、Indirect Cost: ¥960,000)
Fiscal Year 2018: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
Fiscal Year 2017: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
Fiscal Year 2016: ¥2,860,000 (Direct Cost: ¥2,200,000、Indirect Cost: ¥660,000)
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| Keywords | 並列計算アルゴリズム / 量子化学 / オープンソース / スーパーコンピュータ / 大規模並列計算 / SMASH / オープンソースソフトウェア / 計算化学 / 並列計算 |
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| Outline of Final Research Achievements |
New algorithms for many-core machines and supercomputers were developed and implemented for the performance enhancement and generalization of massively parallel open source software for quantum chemistry calculations SMASH. The improvement of the parallel efficiency, and the reductions of the memory usage and network communication time were achieved. Furthermore, the data and loop structures were modified to combine with other methods by Python and clarify data flow in the program. The stable structures of metal nanoparticles were analyzed to reduce the amount of rare metals in catalytic reactions, and a QM/MM method with the periodic boundary condition treatment of explicit electron-charge interaction was developed.
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| Academic Significance and Societal Importance of the Research Achievements |
本研究で開発した並列化効率の高いプログラムは、演算量及びデータ量ともに膨大となる量子化学計算を高速に実行することができ、ナノサイズ分子系の化学反応の解析や制御、材料設計などをスーパーコンピュータで効率的に行えるようになった。プログラムをオープンソース(Apache 2.0)ライセンスで公開しているため、本研究の成果を他の研究者が自由に使うことができる。また、データを含めたプログラム構造をシンプルにしており、他のプログラムへの移植や融合も容易に行うことができる。
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Report
(4 results)
Research Products
(25 results)
