Development of Theoretical Calculation System for Computationally Demanding Molecules with High Cost-Performance

高性价比高计算量分子理论计算系统开发

• 批准号: 09554035
• 负责人: TOMIOKA Hideo
• 金额: $ 8.58万
• 依托单位: Mie University
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research (B)
• 财政年份: 1997
• 资助国家: 日本
• 起止时间: 1997 至 1998
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-09554035/
• 关键词: Parallelization; PVM; TCGMSG; Molecular Orbital Calculations; GAMESS; Gaussian; Large Molecules; MPI

The purpose of this project is to construct a computer system which is cheap but runs fast with parallel computing technique and to investigate chemical reactions of molecules consisting of 30-50 atoms.Alpha CPUs of Digital Equipment Corporation were used in order to construct a workstation cluster. Gaussian and GAMESS were employed as a main program code for theoretical calculations, since these have many users in the world. The interface of parallel computing is conventional TCGMSG and popular MPI (PVM) codes.In 1997, the preliminary code was developed using PVM ; PVM is quite similar to MPI and it is easy to translate PVM language into MPI, The test results of Gaussian 94 with PVM can be found in the web site of Scientists' Paradise Inc. In 1998, MPI version of Gaussian 94(98) has been developed for Alpha-CPU cluster and NEC supercomputer SX-5 with help of NEC Corporation. However, we have a problem of copy-right for Gaussian, so that MPI version of Gaussian cannot be opened to publ … More ic. The test results are presented in the web site of Scientists' Paradise Inc.On the other hand, GAMESS has been parallelized using an interface of TCGMSG.In 1997, this version was introduced into our computer cluster system. The test results can be found in Koseki's web site. Unfortunately, TCGMSG becomes traditional, and the office of GAMESS has started developing MPI version of GAMESS.In order to avoid wasting time, we obtained and modified the official MPI version of GAMESS and ran on our Alpha-CPU cluster machine, The test results, shown in the web site of Scientists' Paradise Inc., are quite attractive.Using the developed system, we started studying on chemical reactions of relatively larger molecules (more than 30 atoms). 4-CPU cluster is about 3 times faster than 1-CPU workstation, and 8-CPU cluster is 6-7 times as fast as I-CPU system. This system very much helps our theoretical investigation of chemical reactions. Especially, it is useful that post Hartree-Fock calculations, such as MCSCF + MP2 calculations, can be carried out rather easily and quickly. Less

本课题的目的是利用并行计算技术构造一个廉价而快速的计算机系统，研究由30-50个原子组成的分子的化学反应，采用DigitalEquipment公司的AlphaCPU构成工作站机群。高斯和GAMESS被用作理论计算的主要程序代码，因为它们在世界上有许多用户。并行计算的接口是传统的TCGMSG和流行的MPI（PVM）代码，1997年用PVM开发了初步的代码，PVM与MPI非常相似，易于将PVM语言翻译成MPI，用PVM对Gaussian 94的测试结果可以在Scientists' Paradise Inc.的网站上找到。1998年，在NEC公司的帮助下，为Alpha-CPU集群和NEC超级计算机SX-5开发了高斯94（98）的MPI版本。然而，我们有一个问题，高斯的版权，使MPI版本的高斯不能开放，以公开 ...更多信息 IC.另一方面，GAMESS已经使用TCGMSG的接口并行化。1997年，该版本被引入到我们的计算机集群系统中。测试结果可以在Koseki的网站上找到。不幸的是，TCGMSG成为传统，GAMESS的办公室已经开始开发GAMESS的MPI版本。为了避免浪费时间，我们获得并修改了GAMESS的官方MPI版本，并在我们的Alpha-CPU集群机上运行，测试结果，显示在科学家天堂公司的网站上，使用开发的系统，我们开始研究相对较大分子（超过30个原子）的化学反应。4-CPU集群比单CPU工作站快3倍左右，8 CPU集群比I-CPU系统快6-7倍。这个系统对我们化学反应的理论研究有很大的帮助。特别是，它是有用的，后Hartree-Fock计算，如MCSCF + MP2计算，可以相当容易和快速地进行。少

项目成果

Hideo TOMIOKA: "Generation,Characterization and Reactivity of Nitrenocarbene and Dinitrene Ortho-Conjugatively Linked Across a Benzene Ring"

Hideo TOMIOKA：“邻位共轭连接在苯环上的硝基碳烯和二硝基的生成、表征和反应性”

Shigeru MURATA: "Large Deuterium Isotope Effects for Intramolecular CH Insertion Reaction of 2-Alkylphenylnitrenes" Chem.Lett.549-550 (1998)

Shigeru MURATA：“2-烷基苯基氮烯分子内 CH 插入反应的大氘同位素效应”Chem.Lett.549-550 (1998)

Athanassios NICOLAIDES: "Direct Observation and Identification of p-Phenylenebis (nitrene). A Labile Quinoidal Diradical" J.Am.Chem.Soc.120. 11530-11531 (1998)

Athanassios NICOLAIDES：“对亚苯基双（氮烯）的直接观察和鉴定。不稳定的醌二自由基”J.Am.Chem.Soc.120。

Hideo TOMIOKA: "Vesatile Reactions Undergone by Carbenes and Nitrenes in Noble-Gas Matrices at Cryogenic Temperatures" Bull.Chem.Soc.Jpn.71. (1998)

Hideo TOMIOKA：“低温下稀有气体基质中卡宾和氮烯发生的各种反应”Bull.Chem.Soc.Jpn.71。

Athanassios NICOLAIDES: "Direct Observation and Identification of p-Phenylenebis(nitrene). A Labile Quinoidal Diradical" J.Am.Chem.Soc.120. 11530-11531 (1998)

Athanassios NICOLAIDES：“对亚苯基双（氮烯）的直接观察和鉴定。不稳定的醌二自由基”J.Am.Chem.Soc.120。