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Massively-Parallel Molecular Dynamics Simulation of Clathrate Hydrates on Blue Gene Platforms

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  • Niall J. English

    (The SEC Strategic Research Cluster and the Centre for Synthesis and Chemical Biology, School of Chemical and Bioprocess Engineering, University College Dublin, Belfield, Dublin 4, Ireland)

Abstract

Massively-parallel classical equilibrium molecular dynamics (MD) simulations have been performed to investigate the computational performance of the Simple Point Charge (SPC) model and single-particle model of Molinero et al. applied to simulation of methane hydrates, using systems consisting of several million particles, on a variety of Blue Gene/L, P and Q platforms. It was found that the newer Blue Gene/Q platform offers attractive performance for massively-parallel simulation.

Suggested Citation

  • Niall J. English, 2013. "Massively-Parallel Molecular Dynamics Simulation of Clathrate Hydrates on Blue Gene Platforms," Energies, MDPI, vol. 6(6), pages 1-10, June.
    • Handle: RePEc:gam:jeners:v:6:y:2013:i:6:p:3072-3081:d:26580
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    References listed on IDEAS

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    1. Nicola Varini & Niall J. English & Christian R. Trott, 2012. "Molecular Dynamics Simulations of Clathrate Hydrates on Specialised Hardware Platforms," Energies, MDPI, vol. 5(9), pages 1-8, September.
    2. E. Dendy Sloan, 2003. "Fundamental principles and applications of natural gas hydrates," Nature, Nature, vol. 426(6964), pages 353-359, November.
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