Report on CP2K biomolecular QM/MM performance profiling

This report, which forms part of BioExcel-2 project deliverable D1.6, summarises the analysis and visualisation of the absolute performance, parallel scaling, and subroutine-level profiling of CP2K (versions 8.1 and 8.2) when executing benchmarks taken from the BioExcel biomolecular QM/MM benchmark suite (https://doi.org/10.5281/zenodo.6591692) on different common HPC architectures. This analysis was used to help identify and prioritise CP2K optimisation work during the BioExcel-2 project. The raw CP2K output logs used to generate the figures in this report are available from: https://doi.org/10.5281/zenodo.6676034 Our analysis script used to generate the figures from the raw results is available from: https://doi.org/10.5281/zenodo.6670413