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Exploration of Hardware and Software for the Ultra-High Speed Nonempirical Molecular Orbital Calculations

Research Project

Project/Area Number 07554084
Research Category

Grant-in-Aid for Scientific Research (A)

Allocation TypeSingle-year Grants
Section展開研究
Research Field Physical chemistry
Research InstitutionOchanomizu University

Principal Investigator

HIRANO Tsuneo  Ochanomizu University, Faculty of Science, Department of Chemistry Professor, 理学部, 教授 (40011027)

Co-Investigator(Kenkyū-buntansha) MURAKAMI Kazuaki  Kyusyu University, Graduate School of Information Science and Electrical Enginee, 総合理工学研究科, 講師 (10200263)
OBARA Shigeru  Hokkaido University for Education, Faculty of Education, Associate Professor, 教育学部, 助教授 (80160935)
NAGASHIMA Umpei  Ochanomizu University, Faculty of Science, Department of Information Sciences Pr, 理学部, 教授 (90164417)
Project Period (FY) 1995 – 1997
Project Status Completed (Fiscal Year 1997)
Budget Amount *help
¥5,800,000 (Direct Cost: ¥5,800,000)
Fiscal Year 1997: ¥2,000,000 (Direct Cost: ¥2,000,000)
Fiscal Year 1996: ¥3,800,000 (Direct Cost: ¥3,800,000)
KeywordsUltra-high speed molecular orbital calculation / Tailored parallel computation system / a board specially tailored for molecular orbital calculations / MOE / molecular integral / ultra-high speed algorithm for molecular orbital calculations, and / ab initio molecular orbital calculation / 分子軌道法 / 並列計算 / フォック行列 / 専用プロセッサ / 2電子積分 / 計算化学
Research Abstract

Molecular orbital (MO) calculations are an important method for the material sciences as well as the exploration of new medicals, and hence become widely employed in chemical industries. Molecular orbital calculations require large CPU operations and auxiliary data-storage, both of which increase in their sizes in the order of the fourth power of the number of basis functions employed. Thus, MO calculations on such a large molecule as peptide is impossible to be carried out.
In this research, we have explored a molecular orbital engine (MOE), namely a special computer or board tailored only for molecular orbital calculations, and new high-performance molecular orbital calculation softwares to be operated on that MOE.Our MOE uses MOE-LSI chips designed specially for ultra-high speed MO calculations, connected through IEEE1394 protocol to a personal computer. The MOE-LSI chip developed here boasts of 200 Mflops. Since five such MOE-LSIs connected with each other through PPRAM-Link are mounted on a board, total speed of a board becomes 1 Gflops. For the software to drive MOE-LSI board in molecular orbital calculations, we adopted the GAMESS ab initio molecular orbital calculation program package and have rewritten it for the ultra high-speed parallel calculations employing MOE boards developed here.

Report

(4 results)
  • 1997 Annual Research Report   Final Research Report Summary
  • 1996 Annual Research Report
  • 1995 Annual Research Report
  • Research Products

    (17 results)

All Other

All Publications (17 results)

  • [Publications] 長嶋 雲兵, 小原 繁ら: "超高速分子起動計算専用機MOEのアーキテクチャ" 電子情報通信学会研究報告. 96. 45-50 (1996)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1997 Final Research Report Summary
  • [Publications] 長嶋 雲兵, 村上 和彰ら: "超高速分子軌道計算専用機MOEの開発" JCPE News Letter. 9. 3-17 (1997)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1997 Final Research Report Summary
  • [Publications] 高島 一, 長嶋 雲兵ら: "大規模非経験的分子軌道計算は化学的精度を満足するか?" 日本応用数理学会論文集. 8. 135-151 (1998)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1997 Final Research Report Summary
  • [Publications] H.Takashima, U.Nagashimaら: "Does a Large Scale ab initio Hartree-Fock Calculation Give Chemical Accuracy? : Toward Calculations of Biological Molecules" J.Comp.Chem.(印刷中). (1998)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1997 Final Research Report Summary
  • [Publications] U.Nagashima et al.: "Exploration of an Ultra-high Speed Computer Tailored Especially for Molecular Orbital Calculations [Japanese]" IPSJ SIG Notes. 96. 96-ARC-117 (1996)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1997 Final Research Report Summary
  • [Publications] K.Murakami, et al.: "An Architecture of MOE an Ultra-high Speed Computer Tailored especially for Molecular Orbital Calculations [Japanese]" Reports of Electro Communication Society. 96 (34), CPSY96-46. 45-50 (1996)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1997 Final Research Report Summary
  • [Publications] U.Nagashima, et al.: "Exploration of an Ultra-high Speed Tailored Computer for Molecular Orbital Calculations [Japanese]" JCPE News Letter. 9. 3-17 (1997)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1997 Final Research Report Summary
  • [Publications] U.Nagashima, et al.: "Does a Large Scale Nonempirical Molecular Orbital Calculation Give Chemical Accuracy? [Japanese]" J.Japan Appl.Math.8 (1). 135-151 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1997 Final Research Report Summary
  • [Publications] H.Takashima, K.Kitamura, K.Tanabe, U.Nagashima: "Does a Large Scale ab initio Hartree-Fock Calculation Give Chemical Accuracy? : Toward Calculations of Biological Molecules" J.Comp.Chem.(in press). (1998)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1997 Final Research Report Summary
  • [Publications] 長嶋雲兵、小原繁ら: "超高速分子起動計算専用機 MOEのアーキテクチャ" 電子情報通信学会研究報告. 96・34. 45-50 (1996)

    • Related Report
      1997 Annual Research Report
  • [Publications] 長嶋雲兵、村上和彰ら: "超高速分子軌道計算専用機 MOEの開発" JCPE News Letter. 9. 3-17 (1997)

    • Related Report
      1997 Annual Research Report
  • [Publications] 高島 一、 長嶋雲兵ら: "大規模非経験的分子軌道計算は化学的精度を満足するか?" 日本応用数理学会論文誌. 8・1. 135-151 (1998)

    • Related Report
      1997 Annual Research Report
  • [Publications] H.Takasima, U.Nagasimaら: "Dose a Large Scale ab initio Hartree-Fock Calculation Give Chemical Accuracy?:Toward Calculations of Biological Molecules" J.Camp.Chem. (in press). (1998)

    • Related Report
      1997 Annual Research Report
  • [Publications] 長嶋雲兵他: "超高速分子軌道計算専用機MOEの開発" IPSJ SIG Notes. 95. 98-94 (1996)

    • Related Report
      1996 Annual Research Report
  • [Publications] 小原繁他: "超高速分子軌道計算専用機MOEのアーキテクチャ" 情処研報. 45-50 (1996)

    • Related Report
      1996 Annual Research Report
  • [Publications] 村上和彰他: "超高速分子軌道計算専用機MOEのアーキテクチャ" 信学技報. (1996)

    • Related Report
      1996 Annual Research Report
  • [Publications] 長嶋,雲兵: "超高速分子軌道計算専用機MOEの開発" 計算機アーキテクチャ. 117-16. 89-94 (1996)

    • Related Report
      1995 Annual Research Report

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Published: 1996-04-01   Modified: 2016-04-21  

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