作　　者： ; ; ; ; ;

机构地区： 南京工业大学化学化工学院

出　　处： 《南京工业大学学报（自然科学版）》 2003年第1期9-13,共5页

摘　　要： 简要介绍了并行计算机的发展背景,结合网络中心搭建的Linux cluster并行机说明了此类并行机的基本架 构。对三款常用的并行分子模拟软件进行了评述,比较了不同架构并行机的运行效率。对其中一款软件在此并行 机上进行了实测,并对并行机和分子模拟软件的发展进行了合理的预测。 The development of paralle computer was briefly introduced at first. A detailed description which took our network center's one as an example about architecture of Linux cluster parallel computer was given after that. Then three commonly used parallel molecular dynamics software were briefly discussed ,respectively. Parallel efficiency of different architecture parallel computers was compared among these discussions. A real test about performance of one of these software running on our parallel computer was also given. Finally a reasonable prediction of development of parallel computer and molecular simulation software was proposed.

关 键 词： 并行计算 分子模拟 分子动力学 并行计算机 计算化学

领　　域： [理学] [自动化与计算机技术] [自动化与计算机技术]