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Density functional theory calculation on many-cores hybrid central processing unit-graphic processing unit architectures

Luigi Genovese, Matthieu Ospici, Thierry Deutsch, Jean F. Méhaut, Alexey Neelov, Stefan Goedecker
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}

}

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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.
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