Accelerating electrostatic pair methods on graphical processing units to study molecules in supercritical carbon dioxide
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 prope...
| Main Authors: | , |
|---|---|
| Format: | Article |
| Published: |
2014
|
| Online Access: | https://eprints.nottingham.ac.uk/29532/ |
| _version_ | 1848793805276315648 |
|---|---|
| author | Baker, J.A. Hirst, J.D. |
| author_facet | Baker, J.A. Hirst, J.D. |
| author_sort | Baker, J.A. |
| building | Nottingham Research Data Repository |
| collection | Online Access |
| description | 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. |
| first_indexed | 2025-11-14T19:06:08Z |
| format | Article |
| id | nottingham-29532 |
| institution | University of Nottingham Malaysia Campus |
| institution_category | Local University |
| last_indexed | 2025-11-14T19:06:08Z |
| publishDate | 2014 |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | nottingham-295322020-05-04T16:45:25Z https://eprints.nottingham.ac.uk/29532/ Accelerating electrostatic pair methods on graphical processing units to study molecules in supercritical carbon dioxide Baker, J.A. Hirst, J.D. 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. 2014-03-05 Article PeerReviewed 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 http://pubs.rsc.org/en/Content/ArticleLanding/2014/FD/c4fd00012a doi:10.1039/C4FD00012A doi:10.1039/C4FD00012A |
| spellingShingle | Baker, J.A. Hirst, J.D. Accelerating electrostatic pair methods on graphical processing units to study molecules in supercritical carbon dioxide |
| title | Accelerating electrostatic pair methods on graphical processing units to study molecules in supercritical carbon dioxide |
| title_full | Accelerating electrostatic pair methods on graphical processing units to study molecules in supercritical carbon dioxide |
| title_fullStr | Accelerating electrostatic pair methods on graphical processing units to study molecules in supercritical carbon dioxide |
| title_full_unstemmed | Accelerating electrostatic pair methods on graphical processing units to study molecules in supercritical carbon dioxide |
| title_short | Accelerating electrostatic pair methods on graphical processing units to study molecules in supercritical carbon dioxide |
| title_sort | accelerating electrostatic pair methods on graphical processing units to study molecules in supercritical carbon dioxide |
| url | https://eprints.nottingham.ac.uk/29532/ https://eprints.nottingham.ac.uk/29532/ https://eprints.nottingham.ac.uk/29532/ |