GROMACS

The Gromacs molecular dynamics package testing on the CPU with the water_GMX50 data.

Learn more about this test at the upstream project site: http://www.gromacs.org/.

This benchmark test profile is maintained by Michael Larabel. This OpenBenchmarking.org test profile was created on 15 June 2019 and last updated on 13 November 2020. To run this test with the Phoronix Test Suite, the basic command is: phoronix-test-suite benchmark gromacs.

This test has an average install time of 3 minutes, 33 seconds and an average run-time of 33 minutes, 45 seconds.

10k+ Downloads

Installation StatsTest Completion StatsPublic Result UploadsOpenBenchmarking.orgEventsGROMACS Popularitypts/gromacs2018.122019.012019.022019.042019.052019.062019.072019.082019.092019.102019.112019.122020.012020.022020.032020.042020.052020.062020.072020.082020.092020.102020.112019.0360120180240300

* Data based on those opting to upload their test results to OpenBenchmarking.org and users enabling the opt-in anonymous statistics reporting.

Revision History

pts/gromacs-1.4.1   [View Source]   13 Nov 2020 09:09 EST
Enable macOS support.

pts/gromacs-1.4.0   [View Source]   26 Sep 2020 14:18 EDT
Update against GROMACS 2020.3 upstream to workaround compiler issues on newer distros like Fedora.

pts/gromacs-1.3.0   [View Source]   14 Apr 2020 11:26 EDT
Update against gromacs 2020.1 upstream.

pts/gromacs-1.2.1   [View Source]   26 Feb 2020 18:41 EST
Add external dependencies that were missing/

pts/gromacs-1.2.0   [View Source]   26 Feb 2020 15:24 EST
Update against new GROMACS 2020 upstream, add allow run as root for mpirun.

pts/gromacs-1.1.1   [View Source]   09 Nov 2019 14:16 EST
Fix for the run sometimes failing, delete the previous tpr files before running.

pts/gromacs-1.1.0   [View Source]   09 Nov 2019 13:57 EST
Update against GROMACS 2019.4 upstream.

pts/gromacs-1.0.0   [View Source]   15 Jun 2019 10:41 EDT
Been meaning to add this, very similar to existing gromacs-gpu test profile but this test profile only subject to running on CPU.

Suites Using This Test

C/C++ Compiler Tests

Multi-Core

Molecular Dynamics

Scientific Computing

MPI Benchmarks

Performance Metrics

Analyze Test Configuration:

GROMACS 2020.3

Water Benchmark

OpenBenchmarking.org metrics for this test profile configuration based on 550 public samples since 26 September 2020 with the latest data as of 4 December 2020.

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.

Component
Percentile Rank
Ns Per Day (Average)
Mid-Tier
75th
< 1.284
Median
50th
0.784
Low-Tier
25th
< 0.504
OpenBenchmarking.orgDistribution Of Public Results - Water Benchmark550 Results Range From 0 To 8 Ns Per Day00.6671.3342.0012.6683.3354.0024.6695.3366.0036.677.3378.00450100150200250

Based on OpenBenchmarking.org data, the selected test / test configuration (GROMACS 2020.3 - Water Benchmark) has an average run-time of 15 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.

OpenBenchmarking.orgMinutesTime Required To Complete BenchmarkWater BenchmarkRun-Time1428425670Min: 2 / Avg: 14.18 / Max: 72

Based on public OpenBenchmarking.org results, the selected test / test configuration has an average standard deviation of 0.2%.

OpenBenchmarking.orgPercent, Fewer Is BetterAverage Deviation Between RunsWater BenchmarkDeviation246810Min: 0 / Avg: 0.2 / Max: 3

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