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After three consecutive rounds of dCSE funding we have shown that real improvements in the performance of CP2K have been delivered to HECToR users, in addition to the functionality of the code being extended over time by other developers. We consider that the extended funding of an HPC expert to work closely with both code developers and users is an excellent model for sustainable applications development. Evidence of this is the large number of users who have been assisted in using the code on HECToR, as well as further development projects including an MSc student[13] working on improving GPU support in the code, and 16 months of PRACE funding[14][15] to improve scalability into the petascale regime. Both these projects are also of benefit to HECToR users and would have been impossible without initial support from the dCSE scheme to build familiarity with the code.

Iain Bethune