Acceleration of a QM/MM-QMC simulation using GPU
Computational Physics
2012-04-06 v2 Other Condensed Matter
Abstract
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. The performance on a (single core CPU + GPU) is compared with that on a (single core CPU with double precision), getting 23.6 (11.0) times faster calculations in single (double) precision treatments on GPU. The energy deviation caused by the single precision treatment was found to be within the accuracy required in the calculation, \sim 10^{-5} hartree. The accelerated computational nodes mounting GPU are combined to form a hybrid MPI cluster on which we confirmed the performance linearly scales to the number of nodes.
Keywords
Cite
@article{arxiv.1011.4687,
title = {Acceleration of a QM/MM-QMC simulation using GPU},
author = {Yutaka Uejima and Tomoharu Terashima and Ryo Maezono},
journal= {arXiv preprint arXiv:1011.4687},
year = {2012}
}
Comments
22 pages, 5 figures, accepted by J. Comput. Chem