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, 7 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-gpu2018.122019.012019.022019.032019.042019.052019.062019.072019.092019.112019.122020.012020.032020.042020.052020.062020.082020.092020.102020.112020.122021.012021.022021.032021.04306090120150
* 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 Mon, 19 Apr 2021 07:13:11 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 1,804 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)
ASUS NVIDIA GeForce RTX 3090
100th
3
16.95 +/- 1.01
NVIDIA GeForce RTX 3090
100th
126
16.50
NVIDIA GeForce RTX 3080
94th
11
8.44 +/- 0.69
NVIDIA GeForce RTX 2080 Ti Rev. A
81st
357
8.22 +/- 0.01
Mid-Tier
75th
< 8.21
Gigabyte NVIDIA GeForce RTX 3080
67th
182
7.95 +/- 0.01
NVIDIA GeForce RTX 3070
64th
5
7.84 +/- 0.25
NVIDIA GeForce RTX 2080 Ti
63rd
10
7.45 +/- 0.50
NVIDIA GeForce RTX 3060 Ti
63rd
4
7.26 +/- 0.49
NVIDIA GeForce RTX 2080 SUPER
62nd
8
6.88 +/- 0.42
Zotac NVIDIA GeForce RTX 2080
62nd
9
6.73 +/- 0.29
NVIDIA GeForce GTX 1080 Ti
61st
3
6.57 +/- 0.03
NVIDIA GeForce RTX 2070 SUPER
61st
8
6.44 +/- 0.26
eVGA NVIDIA GeForce RTX 3060
60th
3
6.09
ASUS NVIDIA GeForce RTX 2070
60th
8
6.05 +/- 0.26
NVIDIA GeForce RTX 2060
59th
9
5.47 +/- 0.32
NVIDIA GeForce RTX 2060 Rev. A
59th
119
5.19
Median
50th
4.91
NVIDIA GeForce RTX 2060 SUPER
33rd
127
4.84
eVGA NVIDIA GeForce GTX 1080
26th
476
4.82 +/- 0.13
eVGA NVIDIA GeForce GTX 1660 Ti
26th
5
4.79
NVIDIA GeForce GTX 1080
26th
7
4.64 +/- 0.01
Low-Tier
25th
< 4.63
eVGA NVIDIA GeForce GTX 1660 SUPER
25th
6
4.63
ASUS NVIDIA GeForce GTX 1660
18th
4
4.41
ASUS NVIDIA GeForce GTX 1650 SUPER
18th
5
4.12
NVIDIA GeForce GTX 1070
17th
5
4.05
NVIDIA GeForce GTX 980 Ti
17th
6
3.86 +/- 0.01
NVIDIA GeForce GTX 980
3rd
5
3.27 +/- 0.01
ASUS NVIDIA GeForce GTX 1650
3rd
5
3.25
NVIDIA GeForce GTX 1060
3rd
6
3.18
eVGA NVIDIA GeForce GTX 970
3rd
6
3.00
eVGA NVIDIA GeForce GTX 960
2nd
4
2.15
eVGA NVIDIA GeForce GTX 1050 Ti
2nd
4
2.08
eVGA NVIDIA GeForce GTX 950
2nd
4
1.80
OpenBenchmarking.orgDistribution Of Public Results - Water Benchmark1804 Results Range From 0 To 18 Ns Per Day0246810121416182022242004006008001000

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: 8.2 / 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

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 - 5.8.0-29-generic - X Server 1.20.9

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 5 3600 6-Core - Gigabyte X570 AORUS PRO - AMD Starship

ManjaroLinux 20.2 - 5.9.12-AMD - X Server 1.20.10

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

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 - 5.8.0-29-generic - X Server 1.20.9

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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