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Abstract: The implementation of a full electronic structure calculation code on ahybrid 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 onDaubechies wavelets. It shows very good performances, systematic convergenceproperties and an excellent efficiency on parallel computers. Our GPU-basedacceleration fully preserves all these properties. In particular, the code isable to run on many cores which may or may not have a GPU associated. It isthus able to run on parallel and massive parallel hybrid environment, also witha non-homogeneous ratio CPU-GPU. With double precision calculations, we mayachieve considerable speedup, between a factor of 20 for some operations and afactor of 6 for the whole DFT code.



Author: Luigi Genovese, Matthieu Ospici, Thierry Deutsch, Jean-François Méhaut, Alexey Neelov, Stefan Goedecker

Source: https://arxiv.org/



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