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CP2K – Scalable Atomistic Simulation for the PRACE Community
This report describes the work undertaken under PRACE-1IP to support the European scientific communities who make use of CP2K in their research. This was done in two ways – firstly, by improving the performance of the code ...
Application Porting from External Developers
Different developers outside the project or applications not initially considered in it have been identified and addressed in order to assess how the MPI/SMPSs model could be used in those cases. Different levels of depth ...
Million Atom KS-DFT with CP2K
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 ...
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 ...