GROMACS

The CUDA version of the Gromacs molecular dynamics package.

The pts/gromacs-gpu test profile has been replaced by pts/gromacs that now has the GPU/CUDA support exposed as a run-time option rather than being maintained as a separate test profile.

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

Use with caution this test profile is currently marked Deprecated.

Project Site

gromacs.org

Test Created

22 December 2018

Last Updated

13 May 2021

Test Maintainer

Michael Larabel 

Test Type

Graphics

Average Install Time

4 Minutes, 57 Seconds

Average Run Time

18 Minutes, 30 Seconds

Test Dependencies

C/C++ Compiler Toolchain + CMake

Accolades

20k+ Downloads

Supported Platforms


Public Result Uploads *Reported Installs **Reported Test Completions **Test Profile Page Views ***OpenBenchmarking.orgEventsGROMACS Popularity Statisticspts/gromacs-gpu2018.122019.012019.022019.032019.042019.052019.062019.072019.092019.112019.122020.012020.032020.042020.052020.062020.082020.092020.102020.112020.122021.012021.022021.032021.042021.052021.062021.072021.082021.092021.105001000150020002500
* 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 current as of 27 October 2021.

Revision History

pts/gromacs-gpu-1.1.1   [View Source]   Thu, 13 May 2021 18:31:42 GMT
Deprecate test profile now that pts/gromacs exposes CUDA/GPU option rather than keeping separate test profile of it.

pts/gromacs-gpu-1.1.0   [View Source]   Sun, 06 Sep 2020 12:02:53 GMT
Update against 2020.03 upstream, add workaround for building with CUDA 11 due to compute_30 being dropped.

pts/gromacs-gpu-1.0.0   [View Source]   Sat, 22 Dec 2018 11:29:34 GMT
Add NVIDIA CUDA enabled version of Gromacs molecular biology benchmark.

Suites Using This Test

NVIDIA GPU Compute


Performance Metrics

Analyze Test Configuration:

GROMACS 2020.3

Water Benchmark

OpenBenchmarking.org metrics for this test profile configuration based on 1,723 public results since 6 September 2020 with the latest data as of 16 July 2021.

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
# Compatible Public Results
Ns Per Day (Average)
100th
3
16.95 +/- 1.01
94th
11
8.44 +/- 0.69
Mid-Tier
75th
< 8.21
62nd
5
7.84 +/- 0.25
62nd
10
7.45 +/- 0.50
61st
4
7.26 +/- 0.49
60th
3
6.57 +/- 0.03
58th
9
5.47 +/- 0.32
Median
50th
4.91
38th
117
4.89 +/- 0.19
Low-Tier
25th
< 4.84
25th
436
4.82 +/- 0.13
25th
7
4.64 +/- 0.01
17th
6
3.86 +/- 0.01
4th
5
3.27 +/- 0.01
OpenBenchmarking.orgDistribution Of Public Results - Water Benchmark1723 Results Range From 0 To 18 Ns Per Day024681012141618202224150300450600750

Based on OpenBenchmarking.org data, the selected test / test configuration (GROMACS 2020.3 - Water Benchmark) has an average run-time of 8 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-Time612182430Min: 3 / Avg: 8.14 / Max: 28

Based on public OpenBenchmarking.org results, the selected test / test configuration has an average standard deviation of 0.3%.

OpenBenchmarking.orgPercent, Fewer Is BetterAverage Deviation Between RunsWater BenchmarkDeviation246810Min: 0 / Avg: 0.33 / Max: 2

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1 System - 1 Benchmark Result

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Ubuntu 20.10 - 5.8.0-31-generic - GNOME Shell 3.38.1

2 Systems - 1 Benchmark Result

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Ubuntu 20.10 - 5.8.0-31-generic - GNOME Shell 3.38.1

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