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Density Functional Theory calculation on many-cores hybrid CPU-GPU architectures

Luigi Genovese, Matthieu Ospici, Thierry Deutsch, Jean-Francois Mehaut, Alexey Neelov, Stefan Goedecker
European Synchrotron Radiation Facility, 6 rue Horowitz, BP 220, 38043 Grenoble France
arXiv:0904.1543 [cond-mat.mtrl-sci] (9 Apr 2009)

@article{genovese2009density,

   title={Density Functional Theory calculation on many-cores hybrid CPU-GPU architectures},

   author={Genovese, L. and Ospici, M. and Deutsch, T. and M{‘e}haut, J.F. and Neelov, A. and G{\”o}decker, S.},

   journal={Arxiv preprint arXiv:0904.1543},

   year={2009}

}

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The implementation of a full electronic structure calculation code on a hybrid parallel architecture with Graphic Processing Units (GPU) is presented. The code which is on the basis of our implementation is a GNU-GPL code based on Daubechies wavelets. It 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. It is thus able to run on parallel and massive parallel hybrid environment, also with a non-homogeneous ratio CPU/GPU. 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 DFT code.
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