GROMACS

The CUDA version of the Gromacs molecular dynamics package.

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

This benchmark test profile is maintained by Michael Larabel. This OpenBenchmarking.org test profile was created on 22 December 2018 and last updated on 6 September 2020. To run this test with the Phoronix Test Suite, the basic command is: phoronix-test-suite benchmark gromacs-gpu.

This test has an average install time of 7 minutes, 29 seconds and an average run-time of 18 minutes, 30 seconds.

10k+ Downloads

Installation StatsTest Completion StatsPublic Result UploadsOpenBenchmarking.orgEventsGROMACS Popularitypts/gromacs-gpu2018.122019.012019.022019.042019.052019.062019.072019.092019.112020.012020.032020.042020.052020.062020.082020.092020.102020.112019.032019.121020304050

* Data based on those opting to upload their test results to OpenBenchmarking.org and users enabling the opt-in anonymous statistics reporting.

Revision History

pts/gromacs-gpu-1.1.0   [View Source]   06 Sep 2020 12:02 EDT
Update against 2020.03 upstream, add workaround for building with CUDA 11 due to compute_30 being dropped.

pts/gromacs-gpu-1.0.0   [View Source]   22 Dec 2018 11:29 EST
Add NVIDIA CUDA enabled version of Gromacs molecular biology benchmark.

Suites Using This Test

NVIDIA GPU Compute

Performance Metrics

Analyze Test Configuration:

GROMACS 2020.3

Water Benchmark

OpenBenchmarking.org metrics for this test profile configuration based on 183 public samples since 6 September 2020 with the latest data as of 1 December 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.

OpenBenchmarking.orgDistribution Of Public Results - Water Benchmark183 Results Range From 0 To 17 Ns Per Day0246810121416182022241632486480

Based on OpenBenchmarking.org data, the selected test / test configuration (GROMACS 2020.3 - Water Benchmark) has an average run-time of 10 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-Time20406080100Min: 5 / Avg: 9.31 / Max: 89

Based on public OpenBenchmarking.org results, the selected test / test configuration has an average standard deviation of 0.1%.

OpenBenchmarking.orgPercent, Fewer Is BetterAverage Deviation Between RunsWater BenchmarkDeviation246810Min: 0 / Avg: 0.12 / Max: 2

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1 System - 1 Benchmark Result

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1 System - 1 Benchmark Result

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Ubuntu 20.04 - 5.4.0-52-generic - GNOME Shell 3.36.4

1 System - 1 Benchmark Result

Intel Core i9-10900K - ASUS ROG MAXIMUS XII FORMULA - Intel Comet Lake PCH

Ubuntu 20.04 - 5.4.0-53-generic - GNOME Shell 3.36.4

1 System - 1 Benchmark Result

AMD Ryzen 9 3950X 16-Core - Gigabyte X570 AORUS ELITE - AMD Starship

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1 System - 1 Benchmark Result

Intel Core i7-10700F - MSI MAG B460M MORTAR - Intel Device 9b43

CentOS Linux 8 - 4.18.0-193.el8.x86_64 - GNOME Shell 3.32.2

1 System - 1 Benchmark Result

Intel Core i5-9400F - ASUS B365M-BASALT - Intel 8th Gen Core

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AMD Ryzen 9 3950X 16-Core - ASUS ROG CROSSHAIR VIII HERO - AMD Starship

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