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.orgSource Repository
github.comTest Created
15 June 2019Last Updated
19 May 2022Test Maintainer
Michael LarabelTest Type
SystemAverage Install Time
4 Minutes, 11 SecondsAverage Run Time
1 Hour, 48 Minutes, 59 SecondsTest Dependencies
C/C++ Compiler Toolchain + CMake + OpenMPIAccolades
30k+ DownloadsSupported Platforms
** 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 current as of 29 November 2022.
Suites Using This Test
Performance Metrics
Analyze Test Configuration:GROMACS 2022.1
Implementation: MPI CPU - Input: water_GMX50_bare
OpenBenchmarking.org metrics for this test profile configuration based on 663 public results since 19 May 2022 with the latest data as of 19 November 2022.
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 2022.1 - Implementation: MPI CPU - Input: water_GMX50_bare) has an average run-time of 7 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%.
Does It Scale Well With Increasing Cores?
Yes, based on the automated analysis of the collected public benchmark data, this test / test settings does generally scale well with increasing CPU core counts. Data based on publicly available results for this test / test settings, separated by vendor, result divided by the reference CPU clock speed, grouped by matching physical CPU core count, and normalized against the smallest core count tested from each vendor for each CPU having a sufficient number of test samples and statistically significant data.
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.
Recent Test Results
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24 Systems - 193 Benchmark Results |
2 x AMD EPYC 9374F 32-Core - AMD Titanite_4G - AMD Device 14a4 Ubuntu 22.10 - 6.0.0-060000rc3daily20220904-generic - GNOME Shell |
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5 Systems - 215 Benchmark Results |
Intel Core i9-13900K - ASUS PRIME Z790-P WIFI - Intel Device 7a27 Clear Linux OS 37600 - 6.0.7-1207.native - GNOME Shell 43.0 |
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4 Systems - 215 Benchmark Results |
Intel Core i9-13900K - ASUS PRIME Z790-P WIFI - Intel Device 7a27 Fedora Linux 37 - 6.0.7-301.fc37.x86_64 - GNOME Shell 43.0 |
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20 Systems - 199 Benchmark Results |
2 x AMD EPYC 7763 64-Core - AMD DAYTONA_X - AMD Starship Ubuntu 22.10 - 6.0.0-060000rc3daily20220904-generic - GNOME Shell |
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1 System - 1 Benchmark Result |
AMD EPYC 7773X 64-Core - ASRockRack ROMED8-2T v3.01 - AMD Starship Ubuntu 22.04 - 5.15.0-52-generic - GNOME Shell 42.2 |
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1 System - 49 Benchmark Results |
2 x AMD EPYC 75F3 32-Core - AMD DAYTONA_X - AMD Starship Ubuntu 22.04 - 5.15.0-47-generic - GNOME Shell 42.4 |
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3 Systems - 215 Benchmark Results |
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2 Systems - 384 Benchmark Results
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Intel Core i9-13900K - ASUS PRIME Z790-P WIFI - Intel Device 7a27 Ubuntu 22.10 - 5.19.0-23-generic - GNOME Shell 43.0
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1 System - 384 Benchmark Results
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Intel Core i9-13900K - ASUS PRIME Z790-P WIFI - Intel Device 7a27 Ubuntu 22.10 - 5.19.0-23-generic - GNOME Shell 43.0
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1 System - 380 Benchmark Results
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Intel Core i9-13900K - ASUS PRIME Z790-P WIFI - Intel Device 7a27 Ubuntu 22.10 - 5.19.0-23-generic - GNOME Shell 43.0
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1 System - 351 Benchmark Results
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Intel Core i5-13600K - ASUS PRIME Z790-P WIFI - Intel Device 7a27 Ubuntu 22.10 - 5.19.0-23-generic - GNOME Shell 43.0
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1 System - 353 Benchmark Results
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1 System - 1 Benchmark Result
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2 x Intel Xeon Platinum 8380 - Intel M50CYP2SB2U - Intel Ice Lake IEH Debian - 5.19.0-2-amd64 - Xfce 4.16
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1 System - 2 Benchmark Results
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64 x AMD EPYC-Milan - OpenStack Foundation Nova v25.0.2 - 224GB CentOS Stream 8 - 4.18.0-358.el8.x86_64 - NVIDIA
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1 System - 2 Benchmark Results
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2 x AMD EPYC 7543 32-Core - Dell 0590KW - 256GB CentOS Stream 8 - 4.18.0-358.el8.x86_64 - NVIDIA |
Most Popular Test Results
Compare
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13 Systems - 333 Benchmark Results |
AMD Ryzen 9 5900X 12-Core - ASUS ROG CROSSHAIR VIII HERO - AMD Starship Ubuntu 22.04 - 6.0.0-060000rc1daily20220820-generic - GNOME Shell 42.2 |
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Featured OpenGL Comparison |
AMD Ryzen 3 3300X 4-Core - MSI B350M GAMING PRO - AMD Starship Ubuntu 20.04 - 5.11.0-41-generic - GNOME Shell 3.36.4 |
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5 Systems - 94 Benchmark Results |
Intel Xeon Platinum 8375C - Amazon EC2 c6i.4xlarge - Intel 440FX 82441FX PMC Ubuntu 22.04 - 5.15.0-1004-aws - GCC 11.2.0 |
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Featured OpenGL Comparison |
Intel Core i9-10900K - Gigabyte Z490 AORUS MASTER - Intel Comet Lake PCH Ubuntu 21.10 - 5.17.0-051700rc7daily20220309-generic - GNOME Shell 40.5 |
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Featured Processor Comparison |
Intel Celeron G6900 - ASRock B660M-HDV - Intel Device 7aa7 Ubuntu 22.04 - 5.18.0-051800-generic - GNOME Shell 42.1 |
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Featured Kernel Comparison |
2 x AMD EPYC 7773X 64-Core - AMD DAYTONA_X - AMD Starship Ubuntu 21.04 - 5.18.0-051800-generic - GNOME Shell 3.38.4 |
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Featured Processor Comparison |
AMD EPYC 7773X 64-Core - AMD DAYTONA_X - AMD Starship Ubuntu 22.04 - 5.19.0-051900rc4daily20220628-generic - GNOME Shell 42.2 |
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Featured Kernel Comparison |
Intel Core i5-12600K - ASUS PRIME Z690-P WIFI D4 - Intel Device 7aa7 Ubuntu 22.04 - 5.19.0-rc4-phx-three - GNOME Shell 42.1 |
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2 Systems - 86 Benchmark Results |
Intel Xeon Silver 4216 - TYAN S7100AG2NR - Intel Sky Lake-E DMI3 Registers Debian 11 - 5.10.0-10-amd64 - X Server |
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Featured Vulkan Comparison |
Intel Core i9-10980XE - ASRock X299 Steel Legend - Intel Sky Lake-E DMI3 Registers Ubuntu 22.04 - 5.15.0-23-generic - GNOME Shell 40.5 |
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3 Systems - 178 Benchmark Results |
2 x Intel Xeon Platinum 8280 - GIGABYTE MD61-SC2-00 v01000100 - Intel Sky Lake-E DMI3 Registers Ubuntu 21.04 - 5.11.0-40-generic - GNOME Shell 3.38.4 |
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4 Systems - 12 Benchmark Results |
Intel Core i7-1165G7 - Dell 0GG9PT - Intel Tiger Lake-LP Ubuntu 21.10 - 5.13.0-40-generic - GNOME Shell 40.5 |
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Featured Kernel Comparison |
Intel Core i5-12600K - ASUS PRIME Z690-P WIFI D4 - Intel Device 7aa7 Ubuntu 22.04 - 5.19.0-rc4-phx-three - GNOME Shell 42.1 |
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Featured Kernel Comparison |
AMD Ryzen Threadripper PRO 5965WX 24-Cores - ASUS Pro WS WRX80E-SAGE SE WIFI - AMD Starship Ubuntu 22.04 - 5.19.0-051900-generic - GNOME Shell 42.2 |
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3 Systems - 129 Benchmark Results |
Intel Core i5-12400 - ASRock B660M-HDV - Intel Device 7aa7 Ubuntu 22.04 - 5.15.0-25-generic - GNOME Shell 41.3 |