| Presentation | 1996/5/16 The Architecture of a Molecular Orbital calculation Engine (MOE) Satoru SHIRAKAWA, Takashi YOSHII, Kazuaki MURAKAMI, Umpei NAGASHIMA, Shigeru OBARA, Takashi AMISAKI, Kunihiro KITAMURA, Hajime TAKASHIMA, Kazutoshi TANABE, |
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| PDF Download Page | PDF download Page Link |
| Abstract(in Japanese) | (See Japanese page) |
| Abstract(in English) | The authors are developing a high-performance, special-purpose parallel machine for Molecular Orbital (MO) calculations, called MOE (Molecular Orbital calculation Engine). The sequential execution time is O(n^4) where n is the number of basis functions, and most of the time is spent to the calculations of two-electron integrals. The calculations of two-electron integrals have a lot of parallelism of O(n^4), and therefore the MOE tries to exploit the parallelism. This paper discusses the MOE architecture and examines two important aspects of architecture design: 1) how to exploit the parallelism, and 2) how to create a data structure, called LABEL, which is required to calculate two-electron integrals according to Obara's algorithm. The authors conclude that a n-way parallelization is the most cost-effective although there are lots of parallelism of O(n^4). They also conclude that an MIMD operation is adequate to the creation of LABEL. The paper further describes the MOE architecture in detail. |
| Keyword(in Japanese) | (See Japanese page) |
| Keyword(in English) | molecular orbital calculations / special-purpose computers / parallel processing |
| Paper # | CPSY-96-46 |
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| Committee | CPSY |
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| Conference Date | 1996/5/16(1days) |
| Place (in Japanese) | (See Japanese page) |
| Place (in English) | |
| Topics (in Japanese) | (See Japanese page) |
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| Registration To | Computer Systems (CPSY) |
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| Language | JPN |
| Title (in Japanese) | (See Japanese page) |
| Sub Title (in Japanese) | (See Japanese page) |
| Title (in English) | The Architecture of a Molecular Orbital calculation Engine (MOE) |
| Sub Title (in English) | |
| Keyword(1) | molecular orbital calculations |
| Keyword(2) | special-purpose computers |
| Keyword(3) | parallel processing |
| 1st Author's Name | Satoru SHIRAKAWA |
| 1st Author's Affiliation | Kyushu University() |
| 2nd Author's Name | Takashi YOSHII |
| 2nd Author's Affiliation | Kyushu University |
| 3rd Author's Name | Kazuaki MURAKAMI |
| 3rd Author's Affiliation | Kyushu University |
| 4th Author's Name | Umpei NAGASHIMA |
| 4th Author's Affiliation | Ochanomizu University |
| 5th Author's Name | Shigeru OBARA |
| 5th Author's Affiliation | Hokkaido University of Education |
| 6th Author's Name | Takashi AMISAKI |
| 6th Author's Affiliation | Shimane University |
| 7th Author's Name | Kunihiro KITAMURA |
| 7th Author's Affiliation | Shimane University |
| 8th Author's Name | Hajime TAKASHIMA |
| 8th Author's Affiliation | Taisho Pharmaceutical Co. Ltd. |
| 9th Author's Name | Kazutoshi TANABE |
| 9th Author's Affiliation | National Institute of Materials and Chemical Rearctions |
| Date | 1996/5/16 |
| Paper # | CPSY-96-46 |
| Volume (vol) | vol.96 |
| Number (no) | 34 |
| Page | pp.pp.- |
| #Pages | 6 |
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