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Improving the scalability of CP2K on multi-core systems
A dCSE Project

I. Bethune
EPCC, The University of Edinburgh, James Clerk Maxwell Building,
Mayfield Road, Edinburgh, EH9 3JZ, UK


Six months of HECToR dCSE funding was given to implement mixed-mode OpenMP parallelism in CP2K, building on the results of an earlier successful dCSE project. Improved scalability of up to 8 times as many cores was demonstrated for a small benchmark, and a larger, inhomogeneous benchmark was shown to scale up to 9000+ cores. An increase in peak performance of up to 60% was also realised on HECToR Phase 2b. In addition, the performance of the code was studied on three generations of Cray systems - XT4, XT5 and XT6 - and under four different compilers.

Iain Bethune