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A Beowulf Cluster for Computational Chemistry

K. A. Hawick7, D. A. Grove7, P. D. Coddington7, H. A. James7 and M. A. Buntine8

(7)  Department of Computer Science, University of Adelaide, SA, 5005, Australia
(8)  Department of Chemistry, University of Adelaide, SA, 5005, Australia
Abstract
We have constructed a Beowulf cluster of networked PCs that is dedicated to solving chemistry problems using standard software packages such as Gaussian and GAMESS. We describe the economic and performance trade-offs in the design of the cluster, and present some some selected benchmark results for a parallel version of GAMESS. We believe that the Beowulf we have constructed offers the best price/performance ratio for our chemistry applications, and that commodity clusters can now provide dedicated supercomputer performance within the budget of most university departments.

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