GROMACS

The CUDA version of the Gromacs molecular dynamics package.

GROMACS 2020.3

Water Benchmark

OpenBenchmarking.org metrics for this test profile configuration based on 212 public results since 6 September 2020 with the latest data as of 5 March 2022.

Below is an overview of the generalized performance for components where there is sufficient statistically significant data based upon user-uploaded results. It is important to keep in mind particularly in the Linux/open-source space there can be vastly different OS configurations, with this overview intended to offer just general guidance as to the performance expectations.