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: http://www.gromacs.org/.
This benchmark test profile is maintained by Michael Larabel. This OpenBenchmarking.org test profile was created on 15 June 2019 and last updated on 13 November 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 33 minutes, 45 seconds.
* 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-1.4.1 [View Source] 13 Nov 2020 09:09 EST
Enable macOS support.
pts/gromacs-1.4.0 [View Source] 26 Sep 2020 14:18 EDT
Update against GROMACS 2020.3 upstream to workaround compiler issues on newer distros like Fedora.
pts/gromacs-1.3.0 [View Source] 14 Apr 2020 11:26 EDT
Update against gromacs 2020.1 upstream.
pts/gromacs-1.2.1 [View Source] 26 Feb 2020 18:41 EST
Add external dependencies that were missing/
pts/gromacs-1.2.0 [View Source] 26 Feb 2020 15:24 EST
Update against new GROMACS 2020 upstream, add allow run as root for mpirun.
pts/gromacs-1.1.1 [View Source] 09 Nov 2019 14:16 EST
Fix for the run sometimes failing, delete the previous tpr files before running.
pts/gromacs-1.1.0 [View Source] 09 Nov 2019 13:57 EST
Update against GROMACS 2019.4 upstream.
pts/gromacs-1.0.0 [View Source] 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.
Suites Using This Test
Performance Metrics
Analyze Test Configuration:GROMACS 2020.3
Water Benchmark
OpenBenchmarking.org metrics for this test profile configuration based on 550 public samples since 26 September 2020 with the latest data as of 4 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.
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.
Based on public OpenBenchmarking.org results, the selected test / test configuration has an average standard deviation of 0.2%.
Recent Test Results
Compare
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2 Systems - 56 Benchmark Results |
AMD Ryzen 9 5900X 12-Core - 16GB - 931GB Ubuntu 20.04 - 4.4.0-19041-Microsoft - GCC 9.3.0 |
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1 System - 1 Benchmark Result |
AMD Ryzen Threadripper 2950X 16-Core - MSI X399 SLI PLUS - AMD 17h Ubuntu 20.04 - 5.4.0-56-generic - GNOME Shell 3.36.4 |
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1 System - 1 Benchmark Result |
AMD Ryzen Threadripper 2950X 16-Core - MSI X399 SLI PLUS - AMD 17h Ubuntu 20.04 - 5.4.0-56-generic - GNOME Shell 3.36.4 |
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1 System - 1 Benchmark Result |
AMD Ryzen Threadripper 2950X 16-Core - MSI X399 SLI PLUS - AMD 17h Ubuntu 20.04 - 5.4.0-56-generic - GNOME Shell 3.36.4 |
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1 System - 1 Benchmark Result |
AMD Ryzen Threadripper 2950X 16-Core - MSI X399 SLI PLUS - AMD 17h Ubuntu 20.04 - 5.4.0-56-generic - GNOME Shell 3.36.4 |
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1 System - 1 Benchmark Result |
AMD Ryzen Threadripper 2950X 16-Core - MSI X399 SLI PLUS - AMD 17h Ubuntu 20.04 - 5.4.0-56-generic - GNOME Shell 3.36.4 |
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1 System - 1 Benchmark Result |
AMD Ryzen Threadripper 2950X 16-Core - MSI X399 SLI PLUS - AMD 17h Ubuntu 20.04 - 5.4.0-56-generic - GNOME Shell 3.36.4 |
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1 System - 1 Benchmark Result |
AMD Ryzen Threadripper 2950X 16-Core - MSI X399 SLI PLUS - AMD 17h Ubuntu 20.04 - 5.4.0-56-generic - GNOME Shell 3.36.4 |
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1 System - 189 Benchmark Results |
Intel Core i7-4790K - ASRock Z97 Pro4 - Intel 4th Gen Core DRAM Arch rolling - 5.9.10-arch1-1 - Xfce 4.14 |
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1 System - 1 Benchmark Result |
Intel Xeon E5-2620 v4 - ASUS X99-E WS/USB 3.1 - Intel Xeon E7 v4 Ubuntu 20.10 - 5.8.0-29-generic - X Server 1.20.9 |
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2 Systems - 152 Benchmark Results |
AMD EPYC 7601 32-Core - TYAN B8026T70AE24HR - AMD 17h Ubuntu 20.04 - 5.4.0-47-generic - GNOME Shell 3.36.3 |
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3 Systems - 218 Benchmark Results |
AMD Ryzen 9 5900X 12-Core - ASUS ROG CROSSHAIR VIII HERO - AMD Starship Ubuntu 20.10 - 5.8.0-29-generic - GNOME Shell 3.38.1 |
Most Popular Test Results
Compare
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3 Systems - 268 Benchmark Results |
Intel Core i5-2520M - HP 161C - Intel 2nd Generation Core DRAM Ubuntu 18.04 - 4.18.0-20-generic - GNOME Shell 3.28.3 |
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11 Systems - 217 Benchmark Results |
AMD Ryzen 9 3950X 16-Core - ASUS ROG CROSSHAIR VIII HERO - AMD Starship Ubuntu 20.04 - 5.9.0-050900-generic - GNOME Shell 3.36.4 |
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3 Systems - 174 Benchmark Results |
Intel Core i9-10900K - Gigabyte Z490 AORUS MASTER - Intel Comet Lake PCH Fedora 32 - 5.6.6-300.fc32.x86_64 - GNOME Shell 3.36.1 |
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2 Systems - 403 Benchmark Results |
Intel Core i9-10900K - Gigabyte Z490 AORUS MASTER - Intel Comet Lake PCH Ubuntu 20.10 - 5.8.0-22-generic - GNOME Shell 3.38.0 |
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3 Systems - 406 Benchmark Results |
AMD Ryzen 9 3900XT 12-Core - MSI MEG X570 GODLIKE - AMD Starship Ubuntu 20.10 - 5.8.0-20-generic - GNOME Shell 3.38.0 |
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3 Systems - 131 Benchmark Results |
Intel Core i5-10600K - ASUS PRIME Z490M-PLUS - Intel Comet Lake PCH Ubuntu 20.04 - 5.9.0-050900daily20201012-generic - GNOME Shell 3.36.4 |
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3 Systems - 31 Benchmark Results |
AMD Ryzen 5 3600XT 6-Core - MSI X470 GAMING M7 AC - AMD Starship Ubuntu 20.04 - 5.8.0-050800-generic - GNOME Shell 3.36.4 |
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3 Systems - 202 Benchmark Results |
Intel Core i7-7700K - MSI Z270-A PRO - Intel Xeon E3-1200 v6 Ubuntu 20.04 - 5.8.14-050814-generic - GNOME Shell 3.36.4 |
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3 Systems - 100 Benchmark Results |
AMD Ryzen Threadripper 3990X 64-Core - System76 Thelio Major - AMD Starship Ubuntu 20.04 - 5.4.0-47-generic - GNOME Shell 3.36.4 |
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3 Systems - 32 Benchmark Results |
AMD Ryzen 9 3900X 12-Core - ASUS TUF GAMING X570-PLUS - AMD Starship Ubuntu 20.04 - 5.9.0-050900rc6daily20200922-generic - GNOME Shell 3.36.4 |
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3 Systems - 40 Benchmark Results |
2 x Intel Xeon Gold 5220R - TYAN S7106 - Intel Sky Lake-E DMI3 Registers Ubuntu 20.04 - 5.9.0-050900rc6-generic - GNOME Shell 3.36.4 |
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3 Systems - 25 Benchmark Results |
AMD Ryzen 7 1800X Eight-Core - MSI X370 XPOWER GAMING TITANIUM - AMD 17h Debian 10 - 4.19.0-11-amd64 - X Server 1.20.4 |
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