A massively multicore parallelization of the Kohn-Sham energy gradients
Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol BS8 1TS, United Kingdom
Journal of Computational Chemistry, Volume 31, Issue 10, pages 2008-2013, 30 July 2010
@article{brown2010massively,
title={A massively multicore parallelization of the Kohn-Sham energy gradients},
author={Brown, P. and Woods, C.J. and McIntosh-Smith, S. and Manby, F.R.},
journal={Journal of Computational Chemistry},
volume={31},
number={10},
pages={2008–2013},
issn={1096-987X},
year={2010},
publisher={Wiley Online Library}
}
In a previous article [Brown et al., J Chem Theory Comput 2009, 4, 1620], we described a quadrature-based formulation of the Kohn-Sham Coulomb problem that allows for efficient parallelization over thousands of small processor cores. Here, we present the analytic gradients of this modified Kohn-Sham scheme, and describe the parallel implementation of the gradients on a numerical accelerator architecture. We demonstrate an order-of-magnitude acceleration for the combined energy and gradient calculation over a conventional single-core implementation.
December 16, 2010 by hgpu
