Software to analyse and visualise CP2K parallel MD performance

Python script to analyse standard-format CP2K output log files, compute multi-run-averages and generate visualisations of parallel scaling of runtime (walltime) per MD step, speedup, and subroutine-level profiles (scaling of top n most costly subroutines and their load imbalances across MPI ranks). Uses gnuplot. This is a snapshot of the repository at https://github.com/bioexcel/qmmm_benchmark_script and is provided as part of BioExcel-2 project deliverable D1.6.

Judge, H., & Proeme, A. (2022). Software to analyse and visualise CP2K parallel MD performance. Zenodo. https://doi.org/10.5281/zenodo.6670413