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, 16 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-gpu2018.122019.012019.022019.032019.042019.052019.062019.072019.092019.112019.122020.012020.032020.042020.052020.062020.082020.092020.102020.112020.122021.012021.022021.0320406080100
* 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 Thu, 04 Mar 2021 00:12:53 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 986 public results since 6 September 2020 with the latest data as of 27 February 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.

OpenBenchmarking.orgDistribution Of Public Results - Water Benchmark986 Results Range From 0 To 18 Ns Per Day024681012141618202224100200300400500

Based on OpenBenchmarking.org data, the selected test / test configuration (GROMACS 2020.3 - Water Benchmark) has an average run-time of 9 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: 8.37 / Max: 20

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: 0.34 / Max: 2

Recent Test Results

OpenBenchmarking.org Results Compare

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

3 Systems - 91 Benchmark Results

AMD Ryzen 7 3700X 8-Core - ASUS PRIME X370-PRO - AMD Starship

Arch rolling - 5.9.11-arch2-1 - X Server 1.20.10

1 System - 54 Benchmark Results

AMD Ryzen 7 3700X 8-Core - ASUS PRIME X370-PRO - AMD Starship

Arch rolling - 5.9.11-arch2-1 - X Server 1.20.10

1 System - 1 Benchmark Result

AMD Ryzen Threadripper 2950X 16-Core - MSI X399 SLI PLUS - AMD 17h

Ubuntu 20.04 - 5.4.0-56-generic - GNOME Shell 3.36.4

1 System - 1 Benchmark Result

AMD Ryzen Threadripper 2950X 16-Core - MSI X399 SLI PLUS - AMD 17h

Ubuntu 20.04 - 5.4.0-56-generic - GNOME Shell 3.36.4

1 System - 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

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

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

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 - 5.4.0-47-generic - GNOME Shell 3.36.4

23 Systems - 123 Benchmark Results

AMD Ryzen 9 5900X 12-Core - ASRock X570 Taichi - AMD Starship

Ubuntu 20.04 - 5.4.0-53-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

1 System - 56 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

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

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