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

超高速非经验分子轨道计算的硬件和软件探索

基本信息

批准号：
07554084
负责人：
HIRANO Tsuneo
金额：
$ 3.71万
依托单位：
Ochanomizu University
依托单位国家：
日本
项目类别：
Grant-in-Aid for Scientific Research (A)
财政年份：
1995
资助国家：
日本
起止时间：
1995 至 1997
项目状态：
已结题

来源：
https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-07554084/
关键词：
Ultra-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 init

项目摘要

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.

分子轨道计算是材料科学和新药开发的重要方法，在化学工业中有着广泛的应用。分子轨道计算需要大量的CPU运算和辅助数据存储，这两者的大小都以所采用的基函数的四次方的数量级增加。在本研究中，我们开发了一种分子轨道引擎（莫伊），即一种专门用于分子轨道计算的专用计算机或板卡，并在该莫伊上运行新的高性能分子轨道计算软件。我们的莫伊采用了专为超高速分子轨道计算而设计的MOE-LSI芯片，通过IEEE 1394协议连接到个人计算机。这里开发的MOE-LSI芯片拥有200 Mflops。由于五个这样的MOE-LSI通过PPRAM-Link彼此连接安装在板上，板的总速度变为1 Gflops。在分子轨道计算中，MOE-LSI板的驱动软件采用GAMESS从头计算程序包，并对该程序包进行了改写，使之能在莫伊板上进行超高速并行计算。