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This report documents the work done under a HECToR Distributed Computational Science and Engineering (dCSE) grant to implement OpenMP parallelism in CP2K. This follows on from an earlier dCSE project which was completed in July 2009. A report on the first project is available online[1], and in the interest of brevity, much of the generic background regarding the code will not be repeated in this document.

6 months of funding were awarded and the work was carried out during the period September 2009 - September 2010 by Iain Bethune, an Applications Consultant at EPCC, the University of Edinburgh.

The project was made possible thanks to the ongoing support from Dr. Ben Slater (University College London, CP2K User), and Dr. Joost Vandevondele et al (University of Zurich, CP2K Developers).

Iain Bethune