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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。
Personal computer performance improvements and the development of the Linux operating system make PC-based Linux cluster system a platform for high-performance quantum chemical computing. In this paper, we study the computing performance of Gaussian 98 program in two groups of small cluster systems established by Pentium Ⅲ and Pentium 4 computers. Based on the five calculated examples, the speed growth and scalability of 16 parallel nodes were calculated for Hartree-Fork, DFT, MP2 single-point energy calculations, geometry optimization, frequency and NMR chemistry The results show that all kinds of computing jobs have better acceleration in 8-12 nodes, and the parallel benefits of MP2 jobs dropping faster than 12 nodes decrease rapidly. The results of NMR Calculating 16 nodes still have a higher speed growth.