PC Linux集群系统量子化学从头计算性能研究  

A study of Ab initio quantum chemistry on the PC linux cluster

作　　者：何禹[1] 王一波[1] 

机构地区：[1]贵州大学化学系贵州省高性能计算化学重点实验室,贵阳贵州550025

出　　处：《计算机与应用化学》2003年第5期587-592,共6页Computers and Applied Chemistry

基　　金：国家自然科学基金(29763001);贵州省自然科学基金(20033007)

摘　　要：个人计算机性能的提高与Linux操作系统的发展使基于PC的Linux集群系统成为量子化学高性能计算的平台。本文研究了Gaussian 98程序在Pentium Ⅲ与Pentium 4计算机建立的两组小型集群系统中的运算性能。通过设计的5个计算样例,对Hartree-Fork、DFT、MP2级别的单点能量计算、几何结构优化、频率和NMR等化学性质计算在16个并行节点内的速度增长性与扩展性进行了分析和讨论,指出了主节点计算能力对整个集群系统效益的影响,结果表明各类计算作业在8-12节点内有着较好加速性,频率与MP2作业超过12节点后并行效益迅速下降,NMR计算在16节点时仍有较高速度增长性。The advances in PC performance and Linux system have produced a high cost-effective computing platform, parallel processing on Linux clusters of PC. The performance of Gaussin98 on two kinds of cluster based on Pentium III and Pentium 4 CPUs has been discussed in this study. In particular, the article analyzes the speedup and scalability of these methods such as Hartree-Fork, Density Functional Theory, MP2, Freq and NMR up to 16 process elements. It also shows the effect of the master node computing power in the whole cluster system. The result shows that most tasks have high speedup on the 8 to 12 nodes, MP2 task has bad speedup when over 12 nodes and NMR task hold on speedup to 16 nodes.

关 键 词：PCLinux 集群系统 量子化学 从头计算 性能 计算化学 化学结构 并行结构 

分 类 号：O641.121[理学—物理化学] O6-04[理学—化学]