Computational chemistry applications: performance on high-end and commodity-class computers

Beowulf clusters, on face value, offer the potential of a viable cost effective alternative for the provision of High Performance Computing. In this paper we compare the performance of Beowulf clusters built from commodity "off the shelf" components in the support of major research and production codes, with current high-end hardware such as the IBM SP, Compaq AlphaServer SC and SGI Origin 3800. The results concentrate on the application area of computational chemistry. Benchmark data on six commodity-based systems (CS1-CS6) featuring Intel, AMD Athlon and Alpha CPU architectures coupled to traditional Beowulf interconnect, such as Myrinet and Ethernet, are presented. Furthermore, we provide performance data on systems utilising the Quadrics QSNet interconnect technology, and initial results from a prototype of the Cray Supercluster.