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Molecular Simulation of Fluids with Short Range Potentials

In: High Performance Computing on Vector Systems

Author

Listed:
  • Martin Bernreuther

    (University of Stuttgart, Institute of Parallel and Distributed Systems, Simulation of Large Systems Department)

  • Jadran Vrabec

    (University of Stuttgart, Institute of Thermodynamics and Thermal Process Engineering)

Abstract

Molecular modeling and simulation of thermophysical properties using short-range potentials covers a large variety of real simple fluids and mixtures. To study nucleation phenomena within a research project, a molecular dynamics simulation package is developed. The target platform for this software are Clusters of Workstations (CoW), like the Linux cluster Mozart with 64 dual nodes, which is available at the Institute of Parallel and Distributed Systems, or the HLRS cluster cacau, which is part of the Teraflop Workbench. The used algorithms and data structures are discussed as well as first simulation results.

Suggested Citation

  • Martin Bernreuther & Jadran Vrabec, 2006. "Molecular Simulation of Fluids with Short Range Potentials," Springer Books, in: Michael Resch & Thomas Bönisch & Katharina Benkert & Wolfgang Bez & Toshiyuki Furui & Yoshiki Seo (ed.), High Performance Computing on Vector Systems, pages 187-195, Springer.
    • Handle: RePEc:spr:sprchp:978-3-540-35074-3_13
    DOI: 10.1007/3-540-35074-8_13
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