GROMACS

The CUDA version of the Gromacs molecular dynamics package.

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

Project Site

gromacs.org

Test Created

22 December 2018

Last Updated

6 September 2020

Test Maintainer

Michael Larabel 

Test Type

Graphics

Average Install Time

6 Minutes, 18 Seconds

Average Run Time

18 Minutes, 30 Seconds

Test Dependencies

C/C++ Compiler Toolchain + CMake

Accolades

20k+ Downloads

Supported Platforms


Public Result UploadsReported Installs*Test Completions*OpenBenchmarking.orgEventsGROMACS Popularity Statisticspts/gromacs-gpu2018.122019.012019.022019.032019.042019.052019.062019.072019.092019.112019.122020.012020.032020.042020.052020.062020.082020.092020.102020.112020.122021.012021.022021.032021.042021.05306090120150
* 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.
Data current as of Wed, 12 May 2021 14:08:16 GMT.

Revision History

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 348 public results since 6 September 2020 with the latest data as of 8 April 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
# Matching Public Results
Ns Per Day (Average)
100th
3
16.95 +/- 1.01
94th
11
8.44 +/- 0.69
76th
5
7.84 +/- 0.25
Mid-Tier
75th
< 7.75
73rd
10
7.45 +/- 0.50
72nd
4
7.26 +/- 0.49
64th
3
6.57 +/- 0.03
53rd
9
5.47 +/- 0.32
Median
50th
5.19
35th
44
4.82 +/- 0.13
33rd
7
4.64 +/- 0.01
Low-Tier
25th
< 4.26
20th
6
3.86 +/- 0.01
12th
5
3.27 +/- 0.01
OpenBenchmarking.orgDistribution Of Public Results - Water Benchmark348 Results Range From 0 To 18 Ns Per Day024681012141618202224306090120150

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-Time510152025Min: 3 / Avg: 8.1 / Max: 20

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: 0.23 / Max: 2

Recent Test Results

OpenBenchmarking.org Results Compare

25 Systems - 134 Benchmark Results

AMD Ryzen 9 3950X 16-Core - ASUS ROG CROSSHAIR VIII HERO - AMD Starship

Ubuntu 20.04 - 5.4.0-45-generic - GNOME Shell 3.36.4

3 Systems - 99 Benchmark Results

AMD Ryzen 9 5900X 12-Core - ASUS ROG CROSSHAIR VIII HERO - AMD Starship

Ubuntu 20.04 - 5.8.0-48-generic - GNOME Shell 3.36.7

3 Systems - 100 Benchmark Results

AMD Ryzen 9 5900X 12-Core - ASUS ROG CROSSHAIR VIII HERO - AMD Starship

Ubuntu 20.04 - 5.8.0-48-generic - GNOME Shell 3.36.7

1 System - 100 Benchmark Results

AMD Ryzen 9 5900X 12-Core - ASUS ROG CROSSHAIR VIII HERO - AMD Starship

Ubuntu 20.04 - 5.8.0-48-generic - GNOME Shell 3.36.7

1 System - 1 Benchmark Result

Intel Core i7-9750H - Notebook P95_96_97Ex Rx - Intel Cannon Lake PCH

Ubuntu 20.10 - 5.8.0-48-generic - GNOME Shell 3.38.2

1 System - 1 Benchmark Result

Intel Core i9-10900K - ASUS ROG MAXIMUS XII FORMULA - Intel Comet Lake PCH

Ubuntu 20.04 - 5.8.0-44-generic - GNOME Shell 3.36.4

1 System - 1 Benchmark Result

AMD Ryzen Threadripper 3970X 32-Core - ASUS ROG ZENITH II EXTREME ALPHA - AMD Starship

Ubuntu 20.04 - 5.4.0-58-generic - GNOME Shell 3.36.4

1 System - 1 Benchmark Result

AMD Ryzen Threadripper 3970X 32-Core - ASUS ROG ZENITH II EXTREME ALPHA - AMD Starship

Ubuntu 20.04 - 5.4.0-58-generic - GNOME Shell 3.36.4

1 System - 1 Benchmark Result

AMD Ryzen Threadripper 3970X 32-Core - ASUS ROG ZENITH II EXTREME ALPHA - AMD Starship

Ubuntu 20.04 - 5.4.0-58-generic - GNOME Shell 3.36.4

3 Systems - 1 Benchmark Result

Intel Xeon E5-2620 v4 - ASUS X99-E WS/USB 3.1 - Intel Xeon E7 v4

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

2 Systems - 1 Benchmark Result

Intel Xeon E5-2620 v4 - ASUS X99-E WS/USB 3.1 - Intel Xeon E7 v4

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

Most Popular Test Results

OpenBenchmarking.org Results Compare

3 Systems - 75 Benchmark Results

Intel Core i9-10980XE - ASRock X299 Steel Legend - Intel Sky Lake-E DMI3 Registers

Ubuntu 20.04 - 5.4.0-48-generic - GNOME Shell 3.36.3

2 Systems - 1 Benchmark Result

Intel Xeon E5-2620 v4 - ASUS X99-E WS/USB 3.1 - Intel Xeon E7 v4

Ubuntu 20.10 - 5.8.0-29-generic - X Server 1.20.9

3 Systems - 1 Benchmark Result

Intel Xeon E5-2620 v4 - ASUS X99-E WS/USB 3.1 - Intel Xeon E7 v4

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

1 System - 132 Benchmark Results

AMD Ryzen Threadripper 3970X 32-Core - ASUS ROG ZENITH II EXTREME - AMD Starship

Ubuntu 20.04 - 5.4.0-48-generic - GNOME Shell 3.36.4

23 Systems - 123 Benchmark Results

AMD Ryzen 9 3950X 16-Core - ASUS ROG CROSSHAIR VIII HERO - AMD Starship

Ubuntu 20.04 - 5.4.0-45-generic - GNOME Shell 3.36.4

1 System - 55 Benchmark Results

AMD Ryzen 9 3950X 16-Core - ASUS ROG CROSSHAIR VIII HERO - AMD Starship

Ubuntu 20.04 - 5.4.0-48-generic - GNOME Shell 3.36.4

10 Systems - 204 Benchmark Results

AMD Ryzen 9 3950X 16-Core - ASUS ROG CROSSHAIR VIII HERO - AMD Starship

Ubuntu 20.04 - 5.4.0-45-generic - GNOME Shell 3.36.4

4 Systems - 41 Benchmark Results

AMD Ryzen 9 3950X 16-Core - ASUS ROG CROSSHAIR VIII HERO - AMD Starship

Ubuntu 20.04 - 5.4.0-47-generic - GNOME Shell 3.36.4

24 Systems - 204 Benchmark Results

AMD Ryzen 9 3950X 16-Core - ASUS ROG CROSSHAIR VIII HERO - AMD Starship

Ubuntu 20.04 - 5.4.0-45-generic - GNOME Shell 3.36.4

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