GROMACS

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

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

Project Site

gromacs.org

Test Created

15 June 2019

Last Updated

13 November 2020

Test Maintainer

Michael Larabel

Test Type

System

Average Install Time

3 Minutes, 57 Seconds

Average Run Time

33 Minutes, 45 Seconds

Accolades

20k+ Downloads

Supported Platforms


Public Result UploadsReported Installs*Test Completions*OpenBenchmarking.orgEventsGROMACS Popularity Statisticspts/gromacs2018.122019.012019.022019.032019.042019.052019.062019.072019.082019.092019.102019.112019.122020.012020.022020.032020.042020.052020.062020.072020.082020.092020.102020.112020.122021.015001000150020002500
* 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, 18 Jan 2021 17:20:07 GMT.

Revision History

pts/gromacs-1.4.1   [View Source]   Fri, 13 Nov 2020 09:09:25 GMT
Enable macOS support.

pts/gromacs-1.4.0   [View Source]   Sat, 26 Sep 2020 14:18:28 GMT
Update against GROMACS 2020.3 upstream to workaround compiler issues on newer distros like Fedora.

pts/gromacs-1.3.0   [View Source]   Tue, 14 Apr 2020 11:26:15 GMT
Update against gromacs 2020.1 upstream.

pts/gromacs-1.2.1   [View Source]   Wed, 26 Feb 2020 18:41:29 GMT
Add external dependencies that were missing/

pts/gromacs-1.2.0   [View Source]   Wed, 26 Feb 2020 15:24:53 GMT
Update against new GROMACS 2020 upstream, add allow run as root for mpirun.

pts/gromacs-1.1.1   [View Source]   Sat, 09 Nov 2019 14:16:00 GMT
Fix for the run sometimes failing, delete the previous tpr files before running.

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

pts/gromacs-1.0.0   [View Source]   Sat, 15 Jun 2019 10:41:11 GMT
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

HPC - High Performance Computing


Performance Metrics

Analyze Test Configuration:

GROMACS 2020.3

Water Benchmark

OpenBenchmarking.org metrics for this test profile configuration based on 715 public results since 26 September 2020 with the latest data as of 19 January 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
7
5.720 +/- 0.018
99th
5
5.273 +/- 0.014
98th
4
4.098 +/- 0.028
96th
7
3.401 +/- 0.010
93rd
3
2.841 +/- 0.010
92nd
3
2.724 +/- 0.023
92nd
4
2.668 +/- 0.087
90th
4
2.371 +/- 0.004
89th
7
1.833 +/- 0.001
87th
9
1.687 +/- 0.003
85th
10
1.576 +/- 0.020
82nd
4
1.338 +/- 0.004
76th
35
1.289 +/- 0.023
Mid-Tier
75th
< 1.286
74th
47
1.281 +/- 0.012
72nd
10
1.273 +/- 0.087
69th
13
1.216 +/- 0.118
67th
11
1.129 +/- 0.010
66th
9
1.123 +/- 0.010
63rd
19
0.987 +/- 0.044
61st
12
0.965 +/- 0.015
59th
6
0.953 +/- 0.001
55th
3
0.861 +/- 0.003
54th
10
0.844 +/- 0.003
54th
12
0.842 +/- 0.078
52nd
6
0.819 +/- 0.002
52nd
3
0.818 +/- 0.001
Median
50th
0.796
50th
9
0.785 +/- 0.011
49th
6
0.780 +/- 0.002
49th
6
0.778 +/- 0.003
47th
15
0.771 +/- 0.061
47th
3
0.754 +/- 0.001
45th
6
0.723 +/- 0.077
45th
6
0.717 +/- 0.009
44th
3
0.688 +/- 0.003
43rd
6
0.652 +/- 0.002
42nd
4
0.646 +/- 0.003
42nd
3
0.634 +/- 0.001
41st
6
0.626 +/- 0.004
40th
3
0.614 +/- 0.004
40th
3
0.610 +/- 0.021
38th
16
0.589 +/- 0.019
38th
3
0.580 +/- 0.003
37th
6
0.567 +/- 0.002
36th
6
0.557 +/- 0.004
35th
6
0.552 +/- 0.004
34th
6
0.548 +/- 0.005
34th
6
0.545 +/- 0.003
32nd
4
0.535 +/- 0.004
31st
11
0.532 +/- 0.005
30th
6
0.526 +/- 0.002
29th
6
0.521 +/- 0.003
27th
6
0.515 +/- 0.004
27th
4
0.513 +/- 0.010
26th
5
0.510 +/- 0.008
Low-Tier
25th
< 0.504
25th
6
0.503 +/- 0.001
25th
3
0.500 +/- 0.003
24th
4
0.479 +/- 0.009
24th
8
0.479 +/- 0.024
23rd
3
0.472 +/- 0.045
23rd
3
0.469 +/- 0.001
23rd
6
0.469 +/- 0.003
21st
7
0.456 +/- 0.001
20th
6
0.441 +/- 0.009
19th
10
0.430 +/- 0.030
18th
6
0.410 +/- 0.003
16th
7
0.402 +/- 0.017
16th
6
0.398 +/- 0.003
16th
3
0.397 +/- 0.002
14th
3
0.364 +/- 0.002
13th
6
0.362 +/- 0.017
13th
6
0.362 +/- 0.026
13th
6
0.356 +/- 0.013
13th
6
0.354 +/- 0.002
12th
6
0.352 +/- 0.003
11th
6
0.351 +/- 0.002
9th
6
0.303 +/- 0.006
8th
5
0.271 +/- 0.001
7th
6
0.254 +/- 0.002
6th
6
0.247 +/- 0.005
6th
3
0.189 +/- 0.003
5th
3
0.169 +/- 0.004
5th
3
0.165 +/- 0.001
4th
6
0.142 +/- 0.002
OpenBenchmarking.orgDistribution Of Public Results - Water Benchmark715 Results Range From 0 To 8 Ns Per Day00.6671.3342.0012.6683.3354.0024.6695.3366.0036.677.3378.00470140210280350

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-Time1632486480Min: 2 / Avg: 14.04 / Max: 82

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: 0.21 / Max: 2

Recent Test Results

OpenBenchmarking.org Results Compare

3 Systems - 191 Benchmark Results

AMD Ryzen 3 2200G - ASUS PRIME B350M-E - AMD Raven

Ubuntu 20.10 - 5.8.0-38-generic - GNOME Shell 3.38.1

3 Systems - 125 Benchmark Results

AMD Ryzen 9 5950X 16-Core - ASUS ROG CROSSHAIR VIII HERO - AMD Starship

Ubuntu 20.10 - 5.11.0-051100rc2daily20210108-generic - GNOME Shell 3.38.1

5 Systems - 22 Benchmark Results

Ampere Altra ARMv8 Neoverse-N1 - WIWYNN Mt.Jade - Ampere Computing LLC Device e100

Ubuntu 20.04 - 5.4.0-58-generic - GCC 9.3.0

3 Systems - 113 Benchmark Results

Intel Core i9-7980XE - ASUS PRIME X299-A - Intel Sky Lake-E DMI3 Registers

Ubuntu 20.10 - 5.8.0-36-generic - GNOME Shell 3.38.1

1 System - 24 Benchmark Results

2 x Intel Celeron J3455 - Intel 440BX - Intel 440BX

Ubuntu 18.04 - 5.4.0-54-generic - GCC 7.5.0

3 Systems - 253 Benchmark Results

Intel Core i9-10885H - HP 8736 - Intel Comet Lake PCH

Ubuntu 20.04 - 5.6.0-1034-oem - GNOME Shell 3.36.4

2 Systems - 183 Benchmark Results

AMD FX-8370 Eight-Core - MSI 970 GAMING - AMD RD9x0

Ubuntu 20.10 - 5.8.0-33-generic - GNOME Shell 3.38.1

Most Popular Test Results

OpenBenchmarking.org Results Compare

3 Systems - 268 Benchmark Results

Intel Core i5-2520M - HP 161C - Intel 2nd Generation Core DRAM

Ubuntu 18.04 - 4.18.0-20-generic - GNOME Shell 3.28.3

11 Systems - 217 Benchmark Results

Intel Core i9-10900K - Gigabyte Z490 AORUS MASTER - Intel Comet Lake PCH

Ubuntu 20.04 - 5.9.0-050900-generic - GNOME Shell 3.36.4

3 Systems - 174 Benchmark Results

Intel Core i9-10900K - Gigabyte Z490 AORUS MASTER - Intel Comet Lake PCH

Fedora 32 - 5.6.6-300.fc32.x86_64 - GNOME Shell 3.36.1

3 Systems - 40 Benchmark Results

2 x Intel Xeon Gold 5220R - TYAN S7106 - Intel Sky Lake-E DMI3 Registers

Ubuntu 20.04 - 5.9.0-050900rc6-generic - GNOME Shell 3.36.4

2 Systems - 403 Benchmark Results

Intel Core i9-10900K - Gigabyte Z490 AORUS MASTER - Intel Comet Lake PCH

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

3 Systems - 406 Benchmark Results

AMD Ryzen 9 3900XT 12-Core - MSI MEG X570 GODLIKE - AMD Starship

Ubuntu 20.10 - 5.8.0-20-generic - GNOME Shell 3.38.0

3 Systems - 131 Benchmark Results

Intel Core i5-10600K - ASUS PRIME Z490M-PLUS - Intel Comet Lake PCH

Ubuntu 20.04 - 5.8.14-050814-generic - GNOME Shell 3.36.4

3 Systems - 31 Benchmark Results

AMD Ryzen 5 3600XT 6-Core - MSI X470 GAMING M7 AC - AMD Starship

Ubuntu 20.04 - 5.8.0-050800-generic - GNOME Shell 3.36.4

3 Systems - 202 Benchmark Results

Intel Core i7-7700K - MSI Z270-A PRO - Intel Xeon E3-1200 v6

Ubuntu 20.04 - 5.4.0-28-generic - GNOME Shell 3.36.1

3 Systems - 100 Benchmark Results

AMD Ryzen Threadripper 3990X 64-Core - System76 Thelio Major - AMD Starship

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

12 Systems - 229 Benchmark Results

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

Ubuntu 20.04 - 5.9.0-050900-generic - GNOME Shell 3.36.4

3 Systems - 32 Benchmark Results

AMD Ryzen 9 3900X 12-Core - ASUS TUF GAMING X570-PLUS - AMD Starship

Ubuntu 20.04 - 5.9.0-050900rc6daily20200922-generic - GNOME Shell 3.36.4

Find More Test Results

OpenBenchmarking.org Community User Comments

Post A Comment