Molecular dynamics simulations of the relaxation processes in the condensed matter on GPUs

IV Morozov and AM Kazennov and RG Bystryi and GE Norman and VV Pisarev and VV Stegailov, COMPUTER PHYSICS COMMUNICATIONS, 182, 1974-1978 (2011).

DOI: 10.1016/j.cpc.2010.12.026

We report on simulation technique and benchmarks for molecular dynamics simulations of the relaxation processes in solids and liquids using the graphics processing units (GPUs). The implementation of a many-body potential such as the embedded atom method (EAM) on GPU is discussed. The benchmarks obtained by LAMMPS and HOOMD packages for simple Lennard- Jones liquids and metals using EAM potentials are presented for both Intel CPUs and Nvidia CPUs. As an example the crystallization rate of the supercooled Al melt is computed. (C) 2010 Elsevier B.V. All rights reserved.

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