On the Use of Graphics Processing Units (GPUs) for Molecular Dynamics Simulation of Spherical Particles
Department of Physics and Applied Mathematics, University of Navarra, Pamplona, Navarra, Spain
AIP Conference Proceedings, Volume 1542, 169, 2013
@inproceedings{hidalgo2013use,
title={On the use of graphics processing units (GPUs) for molecular dynamics simulation of spherical particles},
author={Hidalgo, RC and Kanzaki, T and Alonso-Marroquin, F and Luding, S},
booktitle={AIP Conference Proceedings},
volume={1542},
pages={169},
year={2013}
}
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.
August 28, 2013 by hgpu
