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A Beowulf Cluster for Computational Chemistry

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High Performance Computing and Networking (HPCN-Europe 2000)

Part of the book series: Lecture Notes in Computer Science ((LNCS,volume 1823))

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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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References

  1. Distributed and High-Performance Computing Group, University of Adelaide, Perseus: A Beowulf for computational chemistry, http://dhpc.adelaide.edu.au/projects/beowulf/perseus.html.

  2. Gaussian, Inc., Gaussian, http://www.gaussian.com/.

  3. Gordon Research Group, Iowa State University, GAMESS-US, http://www.msg.ameslab.gov/GAMESS/GAMESS.html.

  4. Computing for Science Ltd, GAMESS-UK, http://www.dl.ac.uk/CFS/.

  5. The Condor Project, University of Wisconsin, Condor: High Throughput Computing, http://www.cs.wisc.edu/condor/.

  6. NASA CESDIS, Beowulf Project, http://www.beowulf.org/.

  7. Scientific Computing Associates, Linda, http://www.sca.com/linda.html.

  8. M.F. Guest, Performance of Various Computers in Computational Chemistry, Proc. of the Daresbury Machine Evaluation Workshop, Nov 1996. Updated version available at http://www.dl.ac.uk/CFS/benchmarks/compchem.html, June 1999.

  9. M.C. Nicklaus et al., Computational Chemistry on Commodity-Type Computers, Journal of Chemical and Information Computer Sciences, 1998, 38:5, 893–905.

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  10. M.F. Guest, P. Sherwood and J.A. Nichols, Massive Parallelism: The Hardware for Computational Chemistry?, http://www.dl.ac.uk/CFS/parallel/MPP/mpp.html.

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Author information

Authors and Affiliations

  1. Department of Computer Science, University of Adelaide, SA, 5005, Australia

    K. A. Hawick, D. A. Grove, P. D. Coddington & H. A. James

  2. Department of Chemistry, University of Adelaide, SA, 5005, Australia

    M. A. Buntine

Authors
  1. K. A. Hawick
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  2. D. A. Grove
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  3. P. D. Coddington
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  4. H. A. James
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  5. M. A. Buntine
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Editor information

Editors and Affiliations

  1. Institute of Computer Science and Academic Computer Center CYFRONET, University of Mining and Metallurgy (AGH), al. Mickiewicza 30, 30-059, Cracow, Poland

    Marian Bubak

  2. Faculteit der Natuurwetenschappen, Wiskunde en Informatica, Universiteit van Amsterdam, 1098 SJ, Amsterdam, The Netherlands

    Hamideh Afsarmanesh  & Bob Hertzberger  & 

  3. California Institute of Technology, Caltech 158-79, Pasadena, CA, 91125, USA

    Roy Williams

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© 2000 Springer-Verlag Berlin Heidelberg

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Hawick, K.A., Grove, D.A., Coddington, P.D., James, H.A., Buntine, M.A. (2000). A Beowulf Cluster for Computational Chemistry. In: Bubak, M., Afsarmanesh, H., Hertzberger, B., Williams, R. (eds) High Performance Computing and Networking. HPCN-Europe 2000. Lecture Notes in Computer Science, vol 1823. Springer, Berlin, Heidelberg. https://doi.org/10.1007/3-540-45492-6_55

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  • DOI: https://doi.org/10.1007/3-540-45492-6_55

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  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-540-67553-2

  • Online ISBN: 978-3-540-45492-2

  • eBook Packages: Springer Book Archive

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