On the use of Graphics Processing Units (GPUs) for molecular dynamics simulation of spherical particles
Keywords: 
MD
DEM
Homogeneous Cooling
Friction and Rotations
Numerical Methods
GPU
Materias Investigación: Física y Matemática aplicada
Issue Date: 
2013
Publisher: 
AIP Publishing
Other Identifiers: 
978-0-7354-1166-1
Citation: 
Cruz-Hidalgo, R. (Raúl), Kanzaki, T., Alonso-Marroquin, F.,Luding, S. ""On the use of Graphics Processing Units (GPUs) for molecular dynamics simulation of spherical particles"", Powders and grains 2013 : Proceedings of the 7th International Conference on Micromechanics of Granular Media, pp. 169-172.
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.

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