On the use of Graphics Processing Units (GPUs) for molecular dynamics simulation of spherical particles

摘要

General-purpose computation on Graphics Processing Units (GPU) on personal computers has recently becomean attractive alternative to parallel computing on clusters and supercomputers. We present the GPU-implementation of anaccurate molecular dynamics algorithm for a system of spheres. The new hybrid CPU-GPU implementation takes intoaccount all the degrees of freedom, including the quaternion representation of 3D rotations. For additional versatility, thecontact interaction between particles is defined using a force law of enhanced generality, which accounts for the elastic anddissipative interactions, and the hard-sphere interaction parameters are translated to the soft-sphere parameter set. We provethat the algorithm complies with the statistical mechanical laws by examining the homogeneous cooling of a granular gas withrotation. 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.