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)
Ampere Altra ARMv8 Neoverse-N1 160-Core
100th
6
7.141 +/- 0.422
2 x Intel Xeon Platinum 8280
100th
7
5.720 +/- 0.018
2 x AMD EPYC 7F72 24-Core
99th
5
5.273 +/- 0.014
2 x AMD EPYC 7601 32-Core
98th
4
4.098 +/- 0.028
AMD Ryzen Threadripper 3990X 64-Core
97th
8
3.777 +/- 0.020
2 x Intel Xeon Gold 5220R
96th
7
3.401 +/- 0.010
AMD Ryzen Threadripper 3970X 32-Core
94th
17
3.240 +/- 0.151
AMD EPYC 7F72 24-Core
93rd
3
2.841 +/- 0.010
AMD EPYC 7742 64-Core
92nd
3
2.724 +/- 0.023
Intel Xeon Gold 6238R
92nd
4
2.668 +/- 0.087
AMD Ryzen Threadripper 3960X 24-Core
91st
6
2.532 +/- 0.004
AMD EPYC 7F52 16-Core
90th
4
2.371 +/- 0.004
AMD EPYC 7601 32-Core
90th
3
2.030
AMD Ryzen Threadripper 2990WX 32-Core
89th
3
1.843 +/- 0.013
Intel Xeon Gold 6226R
89th
7
1.833 +/- 0.001
Intel Core i9-7980XE
87th
9
1.687 +/- 0.003
Intel Core i9-10980XE
85th
10
1.576 +/- 0.020
AMD Ryzen Threadripper 2970WX 24-Core
84th
6
1.452 +/- 0.030
Intel Xeon Gold 5218
84th
4
1.445
AMD EPYC 7F32 8-Core
82nd
4
1.338 +/- 0.004
AMD Ryzen 9 5950X 16-Core
76th
35
1.289 +/- 0.023
Mid-Tier
75th
< 1.286
AMD Ryzen 9 5900X 12-Core
74th
47
1.281 +/- 0.012
Intel Xeon Silver 4216
72nd
10
1.273 +/- 0.087
AMD Ryzen 9 3950X 16-Core
69th
13
1.216 +/- 0.118
AMD Ryzen 9 3900XT 12-Core
67th
11
1.129 +/- 0.010
AMD Ryzen 9 3900X 12-Core
66th
9
1.123 +/- 0.010
Intel Xeon Silver 4214R
64th
3
1.044
AMD Ryzen Threadripper 2950X 16-Core
63rd
6
1.039 +/- 0.110
Intel Core i9-10900K
63rd
19
0.987 +/- 0.044
AMD Ryzen 7 5800X 8-Core
61st
12
0.965 +/- 0.015
Intel Core i9-9900KS
59th
6
0.953 +/- 0.001
Intel Xeon Gold 5217
56th
4
0.873
Intel Core i9-9900K
55th
3
0.861 +/- 0.003
Intel Core i5-10600K
54th
10
0.844 +/- 0.003
AMD Ryzen 5 5600X 6-Core
54th
12
0.842 +/- 0.078
Intel Xeon E-2288G
52nd
6
0.819 +/- 0.002
Intel Xeon E5-2687W v3
52nd
3
0.818 +/- 0.001
Median
50th
0.796
Intel Core i7-8086K
50th
9
0.785 +/- 0.011
Intel Core i7-8700K
49th
6
0.780 +/- 0.002
AMD Ryzen 7 3700X 8-Core
49th
6
0.778 +/- 0.003
AMD Ryzen 7 3800XT 8-Core
47th
15
0.771 +/- 0.061
Intel Xeon E5-1680 v3
47th
3
0.754 +/- 0.001
Intel Xeon Silver 4215R
46th
3
0.744
AMD Ryzen 5 3600X 6-Core
46th
4
0.733
2 x AMD EPYC 7742 64-Core
45th
6
0.723 +/- 0.077
Intel Core i5-8400
45th
6
0.717 +/- 0.009
AMD Ryzen 5 3600XT 6-Core
44th
3
0.688 +/- 0.003
Intel Core i5-9400F
43rd
6
0.652 +/- 0.002
Intel Core i7-10700T
42nd
4
0.646 +/- 0.003
Intel Core i7-7740K
42nd
3
0.634 +/- 0.001
Intel Core i7-9750H
41st
6
0.626 +/- 0.004
Intel Core i9-10885H
40th
3
0.614 +/- 0.004
Intel Core i7-7700K
40th
3
0.610 +/- 0.021
AMD Ryzen 7 1800X Eight-Core
38th
16
0.589 +/- 0.019
AMD Ryzen 7 2700X Eight-Core
38th
3
0.580 +/- 0.003
Intel Core i7-6800K
37th
6
0.567 +/- 0.002
AMD Ryzen 3 3300X 4-Core
36th
6
0.557 +/- 0.004
Intel Xeon E3-1275 v6
35th
6
0.552 +/- 0.004
AMD Ryzen 3 3100 4-Core
34th
6
0.548 +/- 0.005
AMD Ryzen 7 2700 Eight-Core
34th
6
0.545 +/- 0.003
Intel Core i7-9700TE
32nd
4
0.535 +/- 0.004
AMD Ryzen 7 1700 Eight-Core
31st
11
0.532 +/- 0.005
Intel Xeon E3-1270 v5
30th
6
0.526 +/- 0.002
Intel Core i3-10100
29th
6
0.521 +/- 0.003
Intel Core i3-8100
27th
6
0.515 +/- 0.004
Intel Core i7-8700B
27th
4
0.513 +/- 0.010
AMD Ryzen 5 2600X Six-Core
26th
5
0.510 +/- 0.008
Low-Tier
25th
< 0.504
Intel Xeon E3-1245 v5
25th
6
0.503 +/- 0.001
Intel Xeon E3-1280 v5
25th
3
0.500 +/- 0.003
Intel Core i7-5775C
24th
4
0.479 +/- 0.009
AMD Ryzen 5 4500U
24th
8
0.479 +/- 0.024
Intel Xeon E3-1240 v5
23rd
3
0.472 +/- 0.045
AMD Ryzen 5 2600 Six-Core
23rd
3
0.469 +/- 0.001
Intel Core i5-6500
23rd
6
0.469 +/- 0.003
Intel Xeon E5-2609 v4
21st
7
0.456 +/- 0.001
Intel Xeon E3-1260L v5
20th
6
0.441 +/- 0.009
Intel Core i7-1165G7
19th
10
0.430 +/- 0.030
Intel Core i7-6700HQ
18th
6
0.410 +/- 0.003
Intel Core i7-4790K
16th
7
0.402 +/- 0.017
Intel Core i5-7600K
16th
6
0.398 +/- 0.003
Intel Xeon E3-1235L v5
16th
3
0.397 +/- 0.002
AMD Ryzen 5 3400G
14th
3
0.364 +/- 0.002
Intel Core i7-8550U
13th
6
0.362 +/- 0.017
Intel Core i7-1065G7
13th
6
0.362 +/- 0.026
Intel Core i7-8565U
13th
6
0.356 +/- 0.013
AMD Ryzen 3 1300X
13th
6
0.354 +/- 0.002
Intel Core i5-4670
12th
6
0.352 +/- 0.003
Intel Core i7-4960X
11th
6
0.351 +/- 0.002
Intel Core i3-7100
9th
6
0.303 +/- 0.006
Intel Core i5-2500K
8th
5
0.271 +/- 0.001
Intel Core i7-4770K
7th
6
0.254 +/- 0.002
Intel Core i5-3470
6th
6
0.247 +/- 0.005
Intel Core i7-5600U
6th
3
0.189 +/- 0.003
Intel Core i3-4130
5th
3
0.169 +/- 0.004
Intel Core i7-3770K
5th
3
0.165 +/- 0.001
AMD Ryzen 3 3200U
4th
6
0.142 +/- 0.002
Intel Core i5-2520M
4th
3
0.124
AMD FX-8370 Eight-Core
3rd
4
0.074
AMD FX-8150 Eight-Core
2nd
4
0.051
AMD A10-7870K Radeon R7 12 Compute Cores 4C
2nd
3
0.036
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

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