GROMACS

The GROMACS (GROningen MAchine for Chemical Simulations) molecular dynamics package testing with the water_GMX50 data. This system/gromacs test profile relies on the OS provided GROMACS (gmx_mpi) package as opposed to the existing pts/gromacs test profile that builds the same version from the upstream source code.

To run this test with the Phoronix Test Suite, the basic command is: phoronix-test-suite benchmark system/gromacs.

Performance Metrics

GROMACS

Input: water_GMX50_bare

OpenBenchmarking.org metrics for this test profile configuration based on 55 public results since 2 August 2024 with the latest data as of 5 August 2024.

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.

Based on OpenBenchmarking.org data, the selected test / test configuration (GROMACS - Input: water_GMX50_bare) has an average run-time of 3 minutes. By default this test profile is set to run at least 3 times but may increase if the standard deviation exceeds pre-defined defaults or other calculations deem additional runs necessary for greater statistical accuracy of the result.

Tested CPU Architectures

This benchmark has been successfully tested on the below mentioned architectures. The CPU architectures listed is where successful OpenBenchmarking.org result uploads occurred, namely for helping to determine if a given test is compatible with various alternative CPU architectures.

Recent Test Results