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arXiv · 0904.1543

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

Luigi Genovese·Matthieu Ospici·Thierry Deutsch·Jean-François Méhaut·Alexey Neelov·Stefan Goedecker
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Abstract

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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Luigi Genovese, Matthieu Ospici, Thierry Deutsch, Jean-François Méhaut, Alexey Neelov, Stefan Goedecker. 2009-04-09. Density Functional Theory calculation on many-cores hybrid CPU-GPU architectures. https://arxiv.org/abs/0904.1543

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