GROMACS

The GROMACS (GROningen MAchine for Chemical Simulations) molecular dynamics package testing with the water_GMX50 data. This test profile allows selecting between CPU and GPU-based GROMACS builds.

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

Project Site

gromacs.org

Source Repository

github.com

Test Created

15 June 2019

Last Updated

12 February 2025

Test Maintainer

Michael Larabel

Test Type

System

Average Install Time

3 Minutes, 7 Seconds

Average Run Time

2 Hours, 28 Minutes, 11 Seconds

Test Dependencies

C/C++ Compiler Toolchain + CMake + OpenMPI

Accolades

80k+ Downloads + Recently Updated Test Profile

Supported Platforms

* 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.
*** Test profile page view reporting began March 2021.
Data updated weekly as of 20 February 2025.

Revision History

pts/gromacs-1.10.0 [View Source] Wed, 12 Feb 2025 08:43:26 GMT
Update against GROMACS 2025 upstream.

pts/gromacs-1.9.0 [View Source] Fri, 16 Feb 2024 13:53:43 GMT
Update against GROMACS 2024 upstream.

pts/gromacs-1.8.0 [View Source] Wed, 08 Feb 2023 07:24:57 GMT
Update against GROMACS 2023 upstream.

pts/gromacs-1.7.0 [View Source] Thu, 19 May 2022 08:03:09 GMT
Update against GROMACS 2022.1 upstream.

pts/gromacs-1.6.0 [View Source] Thu, 13 May 2021 18:29:24 GMT
Update GROMACS against GROMACS 2021.2 upstream, add GPU CUDA build as part of this test profile rather than prior separate gromacs-gpu.

pts/gromacs-1.5.0 [View Source] Tue, 09 Feb 2021 10:51:38 GMT
Update against GROMACS 2021 upstream.

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

HPC - High Performance Computing

Molecular Dynamics

NVIDIA GPU Compute

Scientific Computing

MPI Benchmarks

Performance Metrics

Analyze Test Configuration:

GROMACS 2025

Implementation: MPI CPU - Input: water_GMX50_bare

OpenBenchmarking.org metrics for this test profile configuration based on 28 public results since 12 February 2025 with the latest data as of 16 February 2025.

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)

AMD Ryzen 9 9950X 16-Core

98th

3.223 ^{+/- 0.004}

AMD Ryzen 7 9800X3D 8-Core

80th

2.672 ^{+/- 0.002}

Mid-Tier

75th

< 2.670

AMD Ryzen AI 9 365

62nd

1.332 ^{+/- 0.039}

AMD Ryzen AI 9 HX 370

55th

1.219 ^{+/- 0.016}

Median

50th

1.206

AMD Ryzen 7 7840HS

41st

1.125 ^{+/- 0.048}

Intel Core Ultra 7 256V

34th

1.062 ^{+/- 0.001}

Low-Tier

25th

< 1.061

Intel Core Ultra 7 155H

16th

0.862 ^{+/- 0.041}

Detailed Performance Overview

Based on OpenBenchmarking.org data, the selected test / test configuration (GROMACS 2025 - Implementation: MPI CPU - Input: water_GMX50_bare) has an average run-time of 3 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.

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)

dddd 3 Systems - 51 Benchmark Results	Intel Core i7-1280P - MSI Prestige 14Evo A12M MS-14C6 - Intel Alder Lake PCH Ubuntu 24.10 - 6.11.0-rc6-phx - GNOME Shell 47.0
aadddee 4 Systems - 103 Benchmark Results	AMD Ryzen AI 9 365 - ASUS Zenbook S 16 UM5606WA_UM5606WA UM5606WA v1.0 - AMD Device 1507 Ubuntu 24.10 - 6.12.0-rc7-phx-eraps - GNOME Shell 47.0
dddd 2 Systems - 10 Benchmark Results	AMD Ryzen Threadripper 7980X 64-Cores - System76 Thelio Major - AMD Device 14a4 Ubuntu 24.04 - 6.13.0-phx - GNOME Shell 46.0
ddaa 3 Systems - 6 Benchmark Results	AMD Ryzen AI 9 HX 370 - ASUS Zenbook S 16 UM5606WA_UM5606WA UM5606WA v1.0 - AMD Device 1507 Ubuntu 24.10 - 6.11.0-rc6-phx - GNOME Shell 47.0
ddga Featured Compiler Comparison	GCC 13.2.0 - GCC 13.3.0
gromacs quantlib 4 Systems - 9 Benchmark Results	AMD Ryzen 9 9950X 16-Core - ASRock X870E Taichi - AMD Device 14d8 Ubuntu 24.04 - 6.13.0-phx-250 - GNOME Shell 46.0
new t 2 Systems - 6 Benchmark Results	Intel Core Ultra 9 285K - ASUS ROG MAXIMUS Z890 HERO - Intel Device ae7f Ubuntu 24.10 - 6.11.0-14-generic - GNOME Shell 47.0
22x7T83-4090-90g 1 System - 1 Benchmark Result	AMD EPYC 7T83 64-Core - Supermicro H12SSL-i v1.02 - 512GB Ubuntu 22.04 - 5.4.0-153-generic - NVIDIA
autodl-12x4214R+3080ti+90g 1 System - 1 Benchmark Result	2 x Intel Xeon Silver 4214R - (2.19.1 BIOS) - 416GB Ubuntu 22.04 - 5.4.0-144-generic - NVIDIA
sa 4 Systems - 1 Benchmark Result	Intel Core Ultra 7 256V - ASUS Zenbook S 14 UX5406SA_UX5406SA UX5406SA v1.0 - Intel Device a87f Ubuntu 24.10 - 6.12.0-rc6-phx-drm-next - GNOME Shell 47.0
test-wkssmt5 1 System - 1 Benchmark Result	2 x Intel Xeon E5-2680 v4 - Supermicro X10DAI v1.02 - Intel Xeon E7 v4 Ubuntu 20.04 - 5.15.0-107-generic - X Server 1.20.9
2025-02-10-0355 1 System - 47 Benchmark Results	2 x Intel Xeon Platinum 8352V - Supermicro Super Server X12DAi-N6 v1.01 - 512GB Ubuntu 22.04.4 LTS - 6.8.0-51-generic - NVIDIA
gromacs-c4standard8 1 System - 1 Benchmark Result	INTEL XEON PLATINUM 8581C - Google Compute Engine c4-standard-8 - Intel 440FX 82441FX PMC Rocky 8.10 - 4.18.0-553.5.1.el8_10.x86_64 - X Server
gromacs-c3standard8 1 System - 1 Benchmark Result	Intel Xeon Platinum 8481C - Google Compute Engine c3-standard-8 - Intel 440FX 82441FX PMC Rocky 8.10 - 4.18.0-553.5.1.el8_10.x86_64 - X Server
gromacs-c2standard8 1 System - 1 Benchmark Result	Intel Xeon - Google Compute Engine c2-standard-8 - Intel 440FX 82441FX PMC Rocky 8.10 - 4.18.0-553.5.1.el8_10.x86_64 - X Server