dc.contributor.author | Bethune, Iain | |
dc.contributor.author | Carter, Adam | |
dc.contributor.author | Guo, Xu | |
dc.contributor.author | Korosoglou, Paschalis | |
dc.date.accessioned | 2012-12-18T09:47:11Z | |
dc.date.available | 2012-12-18T09:47:11Z | |
dc.date.issued | 2011 | |
dc.identifier.citation | Bethune I, Carter A, Guo X and Korosoglou P, Million Atom KS-DFT with CP2K, PRACE White Paper (2011) | en_US |
dc.identifier.uri | http://hdl.handle.net/1842/6543 | |
dc.description.abstract | CP2K 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.sponsor | EU FP7 | en_US |
dc.language.iso | en | en_US |
dc.subject | CP2K | en_US |
dc.subject | PRACE | en_US |
dc.title | Million Atom KS-DFT with CP2K | en_US |
dc.type | Technical Report | en_US |