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

Baker, J.A.; Hirst, J.D.

Authors

J.A. Baker pcxjb3@nottingham.ac.uk

J.D. Hirst jonathan.hirst@nottingham.ac.uk



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.

Journal Article Type Article
Publication Date Mar 5, 2014
Journal Faraday Discussions
Print ISSN 1359-6640
Electronic ISSN 1359-6640
Publisher Royal Society of Chemistry
Peer Reviewed Peer Reviewed
Volume 169
APA6 Citation Baker, J., & Hirst, J. (2014). Accelerating electrostatic pair methods on graphical processing units to study molecules in supercritical carbon dioxide. Faraday Discussions, 169, doi:10.1039/C4FD00012A
DOI https://doi.org/10.1039/C4FD00012A
Publisher URL http://pubs.rsc.org/en/Content/ArticleLanding/2014/FD/c4fd00012a
Copyright Statement Copyright information regarding this work can be found at the following address: http://creativecommons.org/licenses/by/4.0

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Copyright Statement
Copyright information regarding this work can be found at the following address: http://creativecommons.org/licenses/by/4.0





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