Density functional theory calculation on many-cores hybrid central processing unit-graphic processing unit architectures
Year: 2009
Type: article
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.
Source: The Journal of Chemical Physics
DOI: 10.1063/1.3166140
Institutions: European Synchrotron Radiation Facility, Institut national de recherche en sciences et technologies du numérique, Université Joseph Fourier, Commissariat à l'Énergie Atomique et aux Énergies Alternatives, CEA Grenoble, Laboratoire d'Informatique de Grenoble, Institut Nanosciences et Cryogénie, University of Stuttgart, University of Basel
Language: English
Subfield: Hardware and Architecture
Field: Computer Science
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W2061806005