Density Functional Theory Calculation on many-cores Hybrid CPU-GPU architectures

Luigi Genovese Matthieu Ospici 1 Thierry Deutsch 2 Jean-François Mehaut 1 A. Neelov S. Goedecker
1 MESCAL - Middleware efficiently scalable
Inria Grenoble - Rhône-Alpes, LIG - Laboratoire d'Informatique de Grenoble
2 CEA-LETI - Laboratoire d'Electronique et des Technologies de l'Information
Abstract : 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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https://hal.inria.fr/hal-00788907
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Submitted on : Friday, February 15, 2013 - 1:46:08 PM
Last modification on : Monday, February 25, 2019 - 4:34:18 PM

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Luigi Genovese, Matthieu Ospici, Thierry Deutsch, Jean-François Mehaut, A. Neelov, et al.. Density Functional Theory Calculation on many-cores Hybrid CPU-GPU architectures. Journal of Chemical Physics, American Institute of Physics, 2009, 131, pp.034103. ⟨10.1063/1.3166140⟩. ⟨hal-00788907⟩

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