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

Luigi Genovese 1 Matthieu Ospici 2 Thierry Deutsch 1 Jean-François Mehaut 2 A. Neelov 3 S. Goedecker 3
1 LSIM - Laboratory of Atomistic Simulation
MEM - Modélisation et Exploration des Matériaux : DRF/IRIG/MEM
2 MESCAL - Middleware efficiently scalable
LIG - Laboratoire d'Informatique de Grenoble, Inria Grenoble - Rhône-Alpes
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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Submitted on : Friday, February 15, 2013 - 1:46:08 PM
Last modification on : Thursday, January 20, 2022 - 5:27:13 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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