Density functional theory calculation on many-cores hybrid central processing unit-graphic processing unit architectures
European Synchrotron Radiation Facility, 6 rue Horowitz, BP 220, 38043 Grenoble, France
The Journal of Chemical Physics, Vol. 131, No. 3. (2009), 034103
@article{genovese2009density,
title={Density functional theory calculation on many-cores hybrid central processing unit-graphic processing unit architectures},
author={Genovese, L. and Ospici, M. and Deutsch, T. and M{‘e}haut, J.F. and Neelov, A. and Goedecker, S.},
journal={The Journal of chemical physics},
volume={131},
pages={034103},
year={2009}
}
We present the implementation of a full electronic structure calculation code on a hybrid parallel architecture with graphic processing units (GPUs). This implementation is performed on a free software code based on Daubechies wavelets. Such code shows very good performances, systematic convergence properties, and an excellent efficiency on parallel computers. Our GPU-based acceleration fully preserves all these properties. In particular, the code is able to run on many cores which may or may not have a GPU associated, and thus on parallel and massive parallel hybrid machines. With double precision calculations, we may achieve considerable speedup, between a factor of 20 for some operations and a factor of 6 for the whole density functional theory code.
November 25, 2010 by hgpu
