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A Beowulf Cluster for Computational Chemistry

2000; Springer Science+Business Media; Linguagem: Inglês

10.1007/3-540-45492-6_55

1611-3349

Ken A. Hawick, D. A. Grove, Paul Coddington, H. A. James, Mark A. Buntine,

Peer-to-Peer Network Technologies

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.