Improving the performance of CP2K on HECToR

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.