Accelerating electrostatic pair methods on graphical processing units to study molecules in supercritical carbon dioxide

Baker, J.A. and Hirst, J.D. (2014) Accelerating electrostatic pair methods on graphical processing units to study molecules in supercritical carbon dioxide. Faraday Discussions, 169 . pp. 343-357. ISSN 1359-6640

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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.

Item Type: Article
Schools/Departments: University of Nottingham UK Campus > Faculty of Science > School of Chemistry
Identification Number: https://doi.org/10.1039/C4FD00012A
Depositing User: Hirst, Professor Jonathan D
Date Deposited: 07 Aug 2015 15:09
Last Modified: 15 Sep 2016 06:43
URI: http://eprints.nottingham.ac.uk/id/eprint/29532

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