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Improving the Performance of CP2K on the Cray XT
(The Cray User Group, 2010-05)
CP2K is a freely available and increasingly popular Density Functional Theory code for the simulation of a wide range of systems. It is heavily used on many Cray XT systems, including ‘HECToR’ in the UK and ‘Monte Rosa’ ...
High Performance MP2 for Condensed Phase Simualations
This report describes the results of a PRACE Preparatory Access Type C project to optimise the implementation of Møller-Plesset second order perturbation theory (MP2) in CP2K, to allow it to be used efficiently on the PRACE ...