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Volume 169, 2014
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Accelerating electrostatic pair methods on graphical processing units to study molecules in supercritical carbon dioxide

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Abstract

Traditionally, electrostatic interactions are modelled using Ewald techniques, which provide a good approximation, but are poorly suited to GPU architectures. We use the GPU versions of the LAMMPS MD package to implement and assess the Wolf summation method. We compute transport and structural properties of pure carbon dioxide and mixtures of carbon dioxide with either methane or difluoromethane. The diffusion of pure carbon dioxide is indistinguishable when using the Wolf summation method instead of PPPM on GPUs. The optimum value of the potential damping parameter, α, is 0.075. We observe a decrease in accuracy when the system polarity increases, yet the method is robust for mildly polar systems. We anticipate the method can be used for a number of techniques, and applied to a variety of systems. Substitution of PPPM can yield a two-fold decrease in the wall-clock time.

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Publication details

The article was received on 14 Feb 2014, accepted on 05 Mar 2014 and first published on 05 Mar 2014


Article type: Paper
DOI: 10.1039/C4FD00012A
Citation: Faraday Discuss., 2014,169, 343-357
  • Open access: Creative Commons BY license
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    Accelerating electrostatic pair methods on graphical processing units to study molecules in supercritical carbon dioxide

    J. A. Baker and Jonathan. D. Hirst, Faraday Discuss., 2014, 169, 343
    DOI: 10.1039/C4FD00012A

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