The Architecture of a Molecular Orbital calculation Engine (MOE)

• SHIRAKAWA Satoru

  Kyushu University

• YOSHII Takashi

  Kyushu University

• MURAKAMI Kazuaki

  Kyushu University

• NAGASHIMA Umpei

  Ochanomizu University

• OBARA Shigeru

  Hokkaido University of Education

• AMISAKI Takashi

  Shimane University

• KITAMURA Kunihiro

  Taisho Pharmaceutical Co. Ltd.

• TAKASHIMA Hajime

  Taisho Pharmaceutical Co. Ltd.

• TANABE Kazutoshi

  National Institute of Materials and Chemical Reactions

Bibliographic Information

Other Title

• 超高速分子軌道計算専用機MOEのアーキテクチャ

Abstract

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.

Journal

• IPSJ SIG Notes

  IPSJ SIG Notes 118 45-50, 1996-05-16

  Information Processing Society of Japan (IPSJ)

Keywords

• molecular orbital calculations
• special-purpose computers
• parallel processing

Details

• CRID: 1573387451877433216
• NII Article ID: 110002775325
• NII Book ID: AN10096105
• ISSN: 09196072
• Text Lang: ja
• Data Source:
  • CiNii Articles