Improving the Performance of CP2K on the Cray XT

Iain Bethune

Research output: Chapter in Book/Report/Conference proceedingConference contribution


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.
Original languageEnglish
Title of host publicationProceedings of the Cray User Group, 2010
Publication statusPublished - May 2010
EventCray User Groups (CUG) 2010 - Edinburgh, United Kingdom
Duration: 24 May 201027 May 2010


ConferenceCray User Groups (CUG) 2010
Country/TerritoryUnited Kingdom


  • CP2K
  • Cray XT
  • MPI
  • OpenMP
  • FFT
  • Load Balancing


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