GROMACS

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

Learn more about this test at the upstream project site: gromacs.org.

This benchmark test is maintained by Michael Larabel. This OpenBenchmarking.org test profile was created on 15 June 2019 and last updated on 14 April 2020. To run this test with the Phoronix Test Suite, the basic command is: phoronix-test-suite benchmark gromacs.

This test has an average install time of 3 minutes, 33 seconds and an average run-time of 32 minutes, 38 seconds.

10k+ Downloads

Performance Metrics

Analyze Test Configuration:

GROMACS 2020.1

Water Benchmark

OpenBenchmarking.org metrics for this test profile configuration based on 923 public samples since 14 April 2020 with the latest data as of 17 September 2020.

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
Ns Per Day (Average)
Mid-Tier
75th
< 1.740
Median
50th
0.914
Low-Tier
25th
< 0.654
OpenBenchmarking.orgDistribution Of Public Results923 Results Range From 0 To 9 Ns Per Day00.751.52.2533.754.55.2566.757.58.25980160240320400

Revision History

pts/gromacs-1.3.0     14 Apr 2020 11:26 EDT
Update against gromacs 2020.1 upstream.

pts/gromacs-1.2.1     26 Feb 2020 18:41 EST
Add external dependencies that were missing/

pts/gromacs-1.2.0     26 Feb 2020 15:24 EST
Update against new GROMACS 2020 upstream, add allow run as root for mpirun.

pts/gromacs-1.1.1     09 Nov 2019 14:16 EST
Fix for the run sometimes failing, delete the previous tpr files before running.

pts/gromacs-1.1.0     09 Nov 2019 13:57 EST
Update against GROMACS 2019.4 upstream.

pts/gromacs-1.0.0     15 Jun 2019 10:41 EDT
Been meaning to add this, very similar to existing gromacs-gpu test profile but this test profile only subject to running on CPU.

Recent Test Results

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7 Systems - 84 Benchmark Results

2 x AMD EPYC 7262 8-Core - Supermicro H11DSi-NT v2.00 - AMD Starship

Ubuntu 20.04 - 5.8.0-050800rc6daily20200721-generic - GNOME Shell 3.36.1

7 Systems - 51 Benchmark Results

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Ubuntu 20.04 - 5.8.0-050800rc6daily20200721-generic - GNOME Shell 3.36.1

4 Systems - 41 Benchmark Results

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

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1 System - 36 Benchmark Results

Intel Core i7-3770K - ECS Z77H2-A2X v1.0 - Intel Xeon E3-1200 v2

Ubuntu 20.04 - 5.4.0-47-generic - GNOME Shell 3.36.3

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7 Systems - 394 Benchmark Results

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Ubuntu 19.10 - 5.4.0-999-generic - GNOME Shell 3.34.1

3 Systems - 58 Benchmark Results

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Ubuntu 20.04 - 5.8.0-050800-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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Intel Core i7-1065G7 - Dell 06CDVY - Intel Device 34ef

Ubuntu 20.04 - 5.7.0-999-generic - GNOME Shell 3.36.1

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Ubuntu 20.04 - 5.4.0-31-generic - GNOME Shell 3.36.1

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Ubuntu 20.04 - 5.7.0-rc6-amd-energy - GNOME Shell 3.36.2

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Pop 20.04 - 5.4.0-7634-generic - GNOME Shell 3.36.3

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AMD Ryzen 5 4500U - LENOVO LNVNB161216 - AMD Renoir Root Complex

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Pop 20.04 - 5.4.0-7634-generic - GNOME Shell 3.36.3

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