On the use of graphics processing units (GPUs) for molecular dynamics simulation of spherical particles

R.C. Hidalgo, T. Kanzaki, F. Alonso-Marroquin, Stefan Luding

Research output: Chapter in Book/Report/Conference proceedingConference contributionAcademicpeer-review

9 Citations (Scopus)

Abstract

General-purpose computation on Graphics Processing Units (GPU) on personal computers has recently become an attractive alternative to parallel computing on clusters and supercomputers. We present the GPU-implementation of an accurate molecular dynamics algorithm for a system of spheres. The new hybrid CPU-GPU implementation takes into account all the degrees of freedom, including the quaternion representation of 3D rotations. For additional versatility, the contact interaction between particles is defined using a force law of enhanced generality, which accounts for the elastic and dissipative interactions, and the hard-sphere interaction parameters are translated to the soft-sphere parameter set. We prove that the algorithm complies with the statistical mechanical laws by examining the homogeneous cooling of a granular gas with rotation. The results are in excellent agreement with well established mean-field theories for low-density hard sphere systems. This GPU technique dramatically reduces user waiting time, compared with a traditional CPU implementation.
Original languageEnglish
Title of host publicationPowders and Grains 2013
EditorsA Yu, K Dong, R Yang, S Luding
Place of PublicationSydney
PublisherAIP Publishing LLC
Pages169-172
ISBN (Print)978-0-7354-1166-1
DOIs
Publication statusPublished - 8 Jul 2013
Event7th International Conference on Micromechanics of Granular Media, Powders and Grains 2013 - Sydney, Australia
Duration: 8 Jul 201312 Jul 2013
Conference number: 7
http://www.pg2013.unsw.edu.au/

Publication series

NameAIP conference proceedings
PublisherAIP Publishing
Volume1542
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616

Conference

Conference7th International Conference on Micromechanics of Granular Media, Powders and Grains 2013
Abbreviated titlePowders & Grains
CountryAustralia
CitySydney
Period8/07/1312/07/13
Internet address

Keywords

  • IR-89136
  • METIS-302016

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    Hidalgo, R. C., Kanzaki, T., Alonso-Marroquin, F., & Luding, S. (2013). On the use of graphics processing units (GPUs) for molecular dynamics simulation of spherical particles. In A. Yu, K. Dong, R. Yang, & S. Luding (Eds.), Powders and Grains 2013 (pp. 169-172). (AIP conference proceedings; Vol. 1542). Sydney: AIP Publishing LLC. https://doi.org/10.1063/1.4811894