The GROMACS (GROningen MAchine for Chemical Simulations) molecular dynamics package testing with the water_GMX50 data. This test profile allows selecting between CPU and GPU-based GROMACS builds.
To run this test with the Phoronix Test Suite, the basic command is: phoronix-test-suite benchmark gromacs.
* Uploading of benchmark result data to OpenBenchmarking.org is always optional (opt-in) via the Phoronix Test Suite for users wishing to share their results publicly. ** Data based on those opting to upload their test results to OpenBenchmarking.org and users enabling the opt-in anonymous statistics reporting while running benchmarks from an Internet-connected platform. *** Test profile page view reporting began March 2021. Data updated weekly as of 4 December 2024.
Revision History
pts/gromacs-1.9.0 [View Source] Fri, 16 Feb 2024 13:53:43 GMT Update against GROMACS 2024 upstream.
pts/gromacs-1.8.0 [View Source] Wed, 08 Feb 2023 07:24:57 GMT Update against GROMACS 2023 upstream.
pts/gromacs-1.7.0 [View Source] Thu, 19 May 2022 08:03:09 GMT Update against GROMACS 2022.1 upstream.
pts/gromacs-1.6.0 [View Source] Thu, 13 May 2021 18:29:24 GMT Update GROMACS against GROMACS 2021.2 upstream, add GPU CUDA build as part of this test profile rather than prior separate gromacs-gpu.
pts/gromacs-1.5.0 [View Source] Tue, 09 Feb 2021 10:51:38 GMT Update against GROMACS 2021 upstream.
pts/gromacs-1.2.1 [View Source] Wed, 26 Feb 2020 18:41:29 GMT Add external dependencies that were missing/
pts/gromacs-1.2.0 [View Source] Wed, 26 Feb 2020 15:24:53 GMT Update against new GROMACS 2020 upstream, add allow run as root for mpirun.
pts/gromacs-1.1.1 [View Source] Sat, 09 Nov 2019 14:16:00 GMT Fix for the run sometimes failing, delete the previous tpr files before running.
pts/gromacs-1.1.0 [View Source] Sat, 09 Nov 2019 13:57:57 GMT Update against GROMACS 2019.4 upstream.
pts/gromacs-1.0.0 [View Source] Sat, 15 Jun 2019 10:41:11 GMT Been meaning to add this, very similar to existing gromacs-gpu test profile but this test profile only subject to running on CPU.
OpenBenchmarking.org metrics for this test profile configuration based on 965 public results since 16 February 2024 with the latest data as of 29 November 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 2024 - Implementation: MPI CPU - Input: water_GMX50_bare) has an average run-time of 6 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.
Based on public OpenBenchmarking.org results, the selected test / test configuration has an average standard deviation of 0.2%.
Does It Scale Well With Increasing Cores?
Yes, based on the automated analysis of the collected public benchmark data, this test / test settings does generally scale well with increasing CPU core counts. Data based on publicly available results for this test / test settings, separated by vendor, result divided by the reference CPU clock speed, grouped by matching physical CPU core count, and normalized against the smallest core count tested from each vendor for each CPU having a sufficient number of test samples and statistically significant data.
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.
