Highly accelerated simulations of glassy dynamics using GPUs: Caveats on limited floating-point precision

@article{Colberg2011HighlyAS,
  title={Highly accelerated simulations of glassy dynamics using GPUs: Caveats on limited floating-point precision},
  author={Peter H. Colberg and F. H{\"o}fling},
  journal={Comput. Phys. Commun.},
  year={2011},
  volume={182},
  pages={1120-1129}
}
  • Peter H. Colberg, F. Höfling
  • Published 2011
  • Computer Science, Physics
  • Comput. Phys. Commun.
  • Modern graphics processing units (GPUs) provide impressive computing resources, which can be accessed conveniently through the CUDA programming interface. We describe how GPUs can be used to considerably speed up molecular dynamics (MD) simulations for system sizes ranging up to about 1 million particles. Particular emphasis is put on the numerical long-time stability in terms of energy and momentum conservation, and caveats on limited floating-point precision are issued. Strict energy… CONTINUE READING
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