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

I. V. Morozov, A. M. Kazennov, R. G. Bystryi, G. E. Norman, V. V. Pisarev, V. V. Stegailov
Joint Institute for High Temperatures of Russian Academy of Sciences, Izhorskaya 13, build. 2, Moscow, 125412, Russia
Computer Physics Communications (23 December 2010)

@article{morozov2010molecular,

   title={Molecular dynamics simulations of the relaxation processes in the condensed matter on GPUs},

   author={Morozov, IV and Kazennov, AM and Bystryi, RG and Norman, GE and Pisarev, VV and Stegailov, VV},

   journal={Computer Physics Communications},

   issn={0010-4655},

   year={2010},

   publisher={Elsevier}

}

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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 GPUs. As an example the crystallization rate of the supercooled Al melt is computed.
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