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Improving the performance of CP2K on HECToR

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cp2k_final_report.pdf (292.0Kb)
Date
29/07/2009
Author
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.
URI
http://hdl.handle.net/1842/6540
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  • Academic Research, Training & Support (ARTS)

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