Improving the Performance of CP2K on the Cray XT
Iain Arthur Bethune · ERA · 2010
ABSTRACT: 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 ’ in Switzerland. We describe performance optimisations made to the code in several key areas, including 3D Fourier Transforms, and present the implementation of a load balancing scheme for multi-grids. These result in performance gains of around 30 % on 256 cores (for a generally representative benchmark) and up to 300 % on 1024 cores (for non-homogeneous systems). Early results from the implementation of hybrid MPI/OpenMP parallelism in the code are also presented.