In summary, six months of HECToR dCSE funding has allowed detailed investigation of CP2K from a performance standpoint and substantial development of the performance-critical regions involved in the transformation from Gaussian to planewave bases which is central to the code. This resulted in performance gains which exceeded those set out in the initial project proposal.

These improvements are now available to CP2K users worldwide via CVS and are already included in the installed versions of CP2K on HECToR and HPCx. Knowledge of how to benefit from these improvements, and understanding of the behaviour of the code in general will be shared with the user community through this report on the HECToR website, and also through the September dCSE workshop in Oxford.