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Acceleration of a QM/MM-QMC simulation using GPU

Tomoharu Terashima, Ryo Maezono
School of Information Science, Japan Advanced Institute of Science and Technology, Asahidai 1-1, Nomi, Ishikawa, 923-1292, Japan
arXiv:1011.4687v1 [physics.comp-ph]

@article{2010arXiv1011.4687T,

   author={Terashima}, T. and {Maezono}, R.},

   title={“{Acceleration of a QM/MM-QMC simulation using GPU}”},

   journal={ArXiv e-prints},

   archivePrefix={“arXiv”},

   eprint={1011.4687},

   primaryClass={“physics.comp-ph”},

   keywords={Physics – Computational Physics},

   year={2010},

   month={nov},

   adsurl={http://adsabs.harvard.edu/abs/2010arXiv1011.4687T},

   adsnote={Provided by the SAO/NASA Astrophysics Data System}

}

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We accelerated an ab-initio molecular QMC calculation by using GPGPU. Only the bottle-neck part of the calculation is replaced by CUDA subroutine and performed on GPU, getting 23.5 (9.7) times faster performance in single (double) precision. The energy deviation caused by the single precision treatment was found to be within the accuracy required in the calculation, ~10-5 hartree. The accelerated computational nodes mounting GPU are combined to form a MPI cluster on which we confirmed the performance linearly scales to the number of nodes.
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