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

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.