GROMACS

The GROMACS (GROningen MAchine for Chemical Simulations) molecular dynamics package testing with the water_GMX50 data. This system/gromacs test profile relies on the OS provided GROMACS (gmx_mpi) package as opposed to the existing pts/gromacs test profile that builds the same version from the upstream source code.

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

Project Site

gromacs.org

Source Repository

github.com

Test Created

2 August 2024

Test Maintainer

Michael Larabel 

Test Type

System

Average Install Time

4 Seconds

Average Run Time

4 Minutes, 25 Seconds

Test Dependencies

OpenMPI

Supported Platforms


Public Result Uploads *Reported Installs **Reported Test Completions **Test Profile Page ViewsOpenBenchmarking.orgEventsGROMACS Popularity Statisticssystem/gromacs2024.082024.092024.10400800120016002000
* Uploading of benchmark result data to OpenBenchmarking.org is always optional (opt-in) via the Phoronix Test Suite for users wishing to share their results publicly.
** 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 updated weekly as of 6 October 2024.

Revision History

system/gromacs-1.0.0   [View Source]   Fri, 02 Aug 2024 10:44:06 GMT
Add system/gromacs version of pts/gromacs.


Performance Metrics

Analyze Test Configuration:

GROMACS

Input: water_GMX50_bare

OpenBenchmarking.org metrics for this test profile configuration based on 128 public results since 2 August 2024 with the latest data as of 30 September 2024.

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
# Compatible Public Results
Ns Per Day (Average)
100th
4
21.21 +/- 0.03
84th
3
4.51 +/- 0.09
80th
4
4.30 +/- 0.01
79th
4
2.78 +/- 0.02
Mid-Tier
75th
< 2.00
69th
13
1.93 +/- 0.09
60th
5
1.77 +/- 0.01
55th
4
1.70 +/- 0.01
51st
6
1.17 +/- 0.01
Median
50th
1.16
45th
8
1.04 +/- 0.02
38th
4
0.81 +/- 0.03
34th
3
0.76 +/- 0.04
34th
3
0.75 +/- 0.04
32nd
4
0.74 +/- 0.01
Low-Tier
25th
< 0.65
23rd
6
0.63 +/- 0.05
OpenBenchmarking.orgDistribution Of Public Results - Input: water_GMX50_bare128 Results Range From 0 To 22 Ns Per Day2468101214161820222420406080100

Based on OpenBenchmarking.org data, the selected test / test configuration (GROMACS - Input: water_GMX50_bare) has an average run-time of 11 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 BenchmarkInput: water_GMX50_bareRun-Time1020304050Min: 2 / Avg: 10.69 / Max: 47

Tested CPU Architectures

This benchmark has been successfully tested on the below mentioned architectures. The CPU architectures listed is where successful OpenBenchmarking.org result uploads occurred, namely for helping to determine if a given test is compatible with various alternative CPU architectures.

CPU Architecture
Kernel Identifier
Verified On
Intel / AMD x86 64-bit
x86_64
(Many Processors)
ARMv8 64-bit
aarch64
ARMv8 Neoverse-N1 128-Core, ARMv8 Neoverse-V2, AmpereOne 192-Core

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AMD Ryzen 5 9600X 6-Core - ASUS ROG STRIX X670E-E GAMING WIFI - AMD Device 14d8

Ubuntu 24.04 - 6.10.0-phx - GNOME Shell 46.0

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Ubuntu 24.04 - 6.8.0-41-generic - GNOME Shell 46.0

4 Systems - 116 Benchmark Results

2 x AMD EPYC 7303 16-Core - AMD DAYTONA_X - AMD Starship

Ubuntu 24.04 - 6.8.0-31-generic - GNOME Shell 46.0

2 Systems - 81 Benchmark Results

ARMv8 Neoverse-V2 - Amazon EC2 r8g.48xlarge - Amazon Device 0200

Ubuntu 24.04 - 6.8.0-41-generic-64k - GCC 13.2.0

4 Systems - 40 Benchmark Results

ARMv8 Neoverse-N1 - GIGABYTE G242-P36-00 MP32-AR2-00 v01000100 - Ampere Computing LLC Altra PCI Root Complex A

Ubuntu 24.04 - 6.8.0-11-generic - GCC 13.2.0

1 System - 84 Benchmark Results

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Debian 12 - 6.1.0-22-amd64 - X Server 1.20.11

2 Systems - 62 Benchmark Results

AMD Ryzen 7 3800XT 8-Core - MSI X370 XPOWER GAMING TITANIUM - AMD Starship

Debian 12 - 6.1.0-22-amd64 - X Server 1.20.11

2 Systems - 62 Benchmark Results

AMD Ryzen 7 3800XT 8-Core - MSI X370 XPOWER GAMING TITANIUM - AMD Starship

Debian 12 - 6.1.0-22-amd64 - X Server 1.20.11

1 System - 102 Benchmark Results

AMD Ryzen 9 9950X 16-Core - ASUS ROG STRIX X670E-E GAMING WIFI - AMD Device 14d8

Ubuntu 24.04 - 6.10.0-phx - GNOME Shell 46.0

3 Systems - 34 Benchmark Results

Intel Core Ultra 7 155H - Framework Laptop 13 - Intel Device 7e7f

Ubuntu 24.04 - 6.10.0-061000rc4daily20240621-generic - GNOME Shell 46.0

4 Systems - 54 Benchmark Results

AMD Ryzen 7 7840HS - Framework Laptop 16 - AMD Device 14e8

Ubuntu 24.04 - 6.10.0-061000rc4daily20240621-generic - GNOME Shell 46.0

3 Systems - 35 Benchmark Results

AMD Ryzen 7 PRO 6850U - LENOVO ThinkPad X13 Gen 3 21CM0001US - AMD 17h-19h PCIe Root Complex

Ubuntu 24.04 - 6.10.0-061000rc4daily20240621-generic - GNOME Shell 46.0

4 Systems - 25 Benchmark Results

Intel Core i7-1185G7 - Dell XPS 13 9310 0DXP1F - Intel Tiger Lake-LP

Ubuntu 24.04 - 6.10.0-061000rc4daily20240621-generic - GNOME Shell 46.0

Most Popular Test Results

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3 Systems - 25 Benchmark Results

AMD Ryzen 9 5900HX - ASUS ROG Strix G513QY_G513QY G513QY v1.0 - AMD Renoir

Ubuntu 24.04 - 6.10.0-061000rc4daily20240621-generic - GNOME Shell 46.0

3 Systems - 15 Benchmark Results

AMD Ryzen Threadripper 7980X 64-Cores - System76 Thelio Major - AMD Device 14a4

Ubuntu 24.04 - 6.10.0-061000daily20240725-generic - GNOME Shell 46.0

3 Systems - 25 Benchmark Results

Intel Core Ultra 7 155H - MTL Swift SFG14-72T Coral_MTH - Intel Device 7e7f

Ubuntu 24.04 - 6.10.0-061000rc4daily20240621-generic - GNOME Shell 46.0

3 Systems - 20 Benchmark Results

AMD Ryzen AI 9 HX 370 - ASUS Zenbook S 16 UM5606WA_UM5606WA UM5606WA v1.0 - AMD Device 1507

Ubuntu 24.04 - 6.10.0-phx - GNOME Shell 46.0

2 Systems - 62 Benchmark Results

AMD Ryzen 7 3800XT 8-Core - MSI X370 XPOWER GAMING TITANIUM - AMD Starship

Debian 12 - 6.1.0-22-amd64 - X Server 1.20.11

2 Systems - 62 Benchmark Results

AMD Ryzen 7 3800XT 8-Core - MSI X370 XPOWER GAMING TITANIUM - AMD Starship

Debian 12 - 6.1.0-22-amd64 - X Server 1.20.11

3 Systems - 15 Benchmark Results

AMD Ryzen AI 9 365 - ASUS Zenbook S 16 UM5606WA_UM5606WA UM5606WA v1.0 - AMD Device 1507

Ubuntu 24.04 - 6.10.0-phx - GNOME Shell 46.0

3 Systems - 34 Benchmark Results

Intel Core Ultra 7 155H - Framework Laptop 13 - Intel Device 7e7f

Ubuntu 24.04 - 6.10.0-061000rc4daily20240621-generic - GNOME Shell 46.0

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Intel Core i7-1165G7 - Dell XPS 13 9310 0GG9PT - Intel Tiger Lake-LP

Ubuntu 23.10 - 6.5.0-28-generic - GNOME Shell 45.0

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Intel Core i7-1280P - MSI Prestige 14Evo A12M MS-14C6 - Intel Alder Lake PCH

Ubuntu 24.04 - 6.10.0-061000rc4daily20240621-generic - GNOME Shell 46.0

2 Systems - 35 Benchmark Results

AMD Ryzen 7 PRO 5850U - LENOVO ThinkPad T14s Gen 2a 20XF004WUS - AMD Renoir

Ubuntu 24.04 - 6.10.0-061000rc4daily20240621-generic - GNOME Shell 46.0

4 Systems - 40 Benchmark Results

ARMv8 Neoverse-N1 - GIGABYTE G242-P36-00 MP32-AR2-00 v01000100 - Ampere Computing LLC Altra PCI Root Complex A

Ubuntu 24.04 - 6.8.0-11-generic - GCC 13.2.0

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