This is a new major release that changes the inner workings of MDBenchmark and prepares it for more modularity. Most importantly, users can now scan the nubmer of MPI ranks and OpenMP threads with GROMACS.

Features

• Add ability to scan number of MPI ranks and OpenMP threads. (#165)
• Add support to run multiple simulations on single nodes (GROMACS-only). (#168)

3.0.0

This version was skipped intentionally. Version 3.0.1 is the first release of the major version 3.

Literature

Please cite the latest MDBenchmark publication if you use the tool to benchmark your simulations. This will help raise awareness of benchmarking and help people improve their simulation performance, as well as reduce overall resource wastage.

M. Gecht, M. Siggel, M. Linke, G. Hummer, J. Köfinger MDBenchmark: A toolkit to optimize the performance of molecular dynamics simulations. J. Chem. Phys. 153, 144105 (2020); https://doi.org/10.1063/5.0019045