On the Use of Graphics Processing Units (GPUs) for Molecular Dynamics Simulation of Spherical Particles

R.C. Hidalgo, T. Kanzaki, F. Alonso-Marroquin, S. Luding
Department of Physics and Applied Mathematics, University of Navarra, Pamplona, Navarra, Spain
AIP Conference Proceedings, Volume 1542, 169, 2013

   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},





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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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