Improving the performance of CP2K on HECToR
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Date
29/07/2009Author
Bethune, Iain
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Abstract
This report presents the results of a HECToR dCSE project to improve the performance
of CP2K, a freely available and popular Density Functional Theory code,
on HECToR. Building on a recently implemented domain decomposition method,
further optimisation of the code was performed, and significant performance gains
were measured - around 30% on 256 cores (for a generally representative benchmark)
and up to 300% on 1024 cores (for non-homogenous systems).
Detailed profiling of the code was also carried out, which has highlighted further
opportunities to improve the performance of the code.