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dc.contributor.authorBethune, Iain
dc.contributor.authorCarter, Adam
dc.contributor.authorGuo, Xu
dc.contributor.authorKorosoglou, Paschalis
dc.date.accessioned2012-12-18T09:47:11Z
dc.date.available2012-12-18T09:47:11Z
dc.date.issued2011
dc.identifier.citationBethune I, Carter A, Guo X and Korosoglou P, Million Atom KS-DFT with CP2K, PRACE White Paper (2011)en_US
dc.identifier.urihttp://hdl.handle.net/1842/6543
dc.description.abstractCP2K is a powerful materials science and computational chemistry code and is widely used by research groups across Europe and beyond. The recent addition of a linear scaling KS-DFT method within the code has made it possible to simulate systems of an unprecedented size – 1,000,000 atoms or more – making full used of Petascale computing resources. Here we report on work undertaken within PRACE 1-IP WP 7.1 to port and test CP2K on Jugene, the PRACE Tier 0 BlueGene/P system. In addition, development work was performed to reduce the memory usage of a key data structure within the code, to make it more suitable for the limited memory environment of the BlueGene/P. Finally we present a set of benchmark results and analysis of a large test system.en_US
dc.contributor.sponsorEU FP7en_US
dc.language.isoenen_US
dc.subjectCP2Ken_US
dc.subjectPRACEen_US
dc.titleMillion Atom KS-DFT with CP2Ken_US
dc.typeTechnical Reporten_US


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