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.
OpenBenchmarking.org metrics for this test profile configuration based on 886 public results since 8 February 2023 with the latest data as of 20 March 2024.
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 2023 - Implementation: MPI CPU - Input: water_GMX50_bare) has an average run-time of 6 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 0.1%.
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.
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.
2 Systems - 105 Benchmark Results |
AMD Ryzen Threadripper PRO 7995WX 96-Cores - HP 8B24 - AMD Device 14a4 Ubuntu 23.10 - 6.5.0-10-generic - GNOME Shell 45.0 |
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5 Systems - 587 Benchmark Results |
Intel Core i5-14600K - ASUS PRIME Z790-P WIFI - Intel Raptor Lake-S PCH Ubuntu 23.10 - 6.7.3-060703-generic - GNOME Shell 45.2 |
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1 System - 1253 Benchmark Results |
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1 System - 494 Benchmark Results
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ARMv8 Neoverse-N1 - GIGABYTE G242-P36-00 MP32-AR2-00 v01000100 - Ampere Computing LLC Altra PCI Root Complex A Ubuntu 23.10 - 6.5.0-13-generic - GCC 13.2.0
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1 System - 2 Benchmark Results
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Intel Core i7-6700 - ASUS B150M-C - Intel Xeon E3-1200 v5 Debian 11 - 5.10.0-26-amd64 - KDE Frameworks 5.78.0
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1 System - 1 Benchmark Result
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AMD EPYC 7R13 48-Core - Supermicro H12SSL-I v1.02 - AMD Starship EndeavourOS rolling - 6.6.10-zen1-1-zen - Xfce 4.18
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1 System - 403 Benchmark Results
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AMD EPYC 7601 32-Core - TYAN B8026T70AE24HR - AMD 17h Ubuntu 23.10 - 6.6.9-060609-generic - GNOME Shell 45.0
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1 System - 390 Benchmark Results
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AMD EPYC 7601 32-Core - TYAN B8026T70AE24HR - AMD 17h Ubuntu 23.10 - 6.6.9-060609-generic - GNOME Shell 45.0
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2 Systems - 88 Benchmark Results
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Intel Core Ultra 7 155H - MTL Coral_MTH - Intel Device 7e7f Ubuntu 23.10 - 6.7.0-rc6-next-20231222-phx-next - GNOME Shell 45.1
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2 Systems - 531 Benchmark Results
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Intel Core i7-1280P - MSI MS-14C6 - Intel Alder Lake PCH Ubuntu 23.10 - 6.7.0-060700rc5-generic - GNOME Shell 45.1
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1 System - 209 Benchmark Results
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2 x INTEL XEON PLATINUM 8592+ - Quanta Cloud S6Q-MB-MPS - Intel Device 1bce Ubuntu 23.04 - 6.2.0-20-generic - GCC 12.2.0
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1 System - 1 Benchmark Result
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2 x Intel Xeon Gold 6246 - Supermicro X11DPU v1.10 - Intel Sky Lake-E DMI3 Registers Ubuntu 22.04 - 5.15.0-91-generic - 1.3.238
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1 System - 1 Benchmark Result
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2 x Intel Xeon Gold 5218 - Supermicro X11DDW-L v1.20 - Intel Sky Lake-E DMI3 Registers Ubuntu 22.04 - 5.15.0-91-generic - 1.3.238
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1 System - 1 Benchmark Result
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2 x AMD EPYC 9474F 48-Core - Supermicro H13DSG-O-CPU v1.10 - AMD Device 14a4 Ubuntu 22.04 - 5.15.0-60-generic - 1.3.238
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1 System - 1 Benchmark Result
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2 x Intel Xeon Gold 5218 - Supermicro X11DDW-L v1.20 - Intel Sky Lake-E DMI3 Registers Ubuntu 22.04 - 5.15.0-91-generic - 1.3.238 |
5 Systems - 396 Benchmark Results |
AMD Ryzen 9 5950X 16-Core - ASUS ROG CROSSHAIR VIII HERO - AMD Starship Ubuntu 23.04 - 6.2.0-060200rc8daily20230213-generic - GNOME Shell 43.2 |
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2 Systems - 608 Benchmark Results |
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5 Systems - 203 Benchmark Results
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2 x AMD EPYC 9654 96-Core - AMD Titanite_4G - AMD Device 14a4 Ubuntu 23.04 - 5.19.0-21-generic - GNOME Shell 43.1
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2 Systems - 111 Benchmark Results
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AMD Ryzen 7 6800U - System76 Pangolin - AMD Device 14b5 Pop 22.04 - 6.2.6-76060206-generic - GNOME Shell 42.5
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Featured Processor Comparison
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AMD Ryzen 5 5600G - ASUS ROG CROSSHAIR VIII HERO - AMD Renoir Ubuntu 22.04 - 5.19.0-46-generic - GNOME Shell 42.5
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2 Systems - 201 Benchmark Results
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AMD Ryzen 7 5800X3D 8-Core - ASUS ROG CROSSHAIR VIII HERO - AMD Starship Ubuntu 22.04 - 5.17.0-1019-oem - GNOME Shell 42.2
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3 Systems - 231 Benchmark Results
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2 x Intel Xeon Platinum 8380 - Intel M50CYP2SB2U - Intel Ice Lake IEH Ubuntu 22.10 - 6.2.0-rc5-phx-dodt - GNOME Shell 43.0
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2 Systems - 328 Benchmark Results
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AMD Ryzen 9 3900XT 12-Core - MSI MEG X570 GODLIKE - AMD Starship Ubuntu 22.04 - 5.15.0-53-generic - GNOME Shell 42.2
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3 Systems - 151 Benchmark Results
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Intel Core i7-10700T - Logic Supply RXM-181 - Intel Comet Lake PCH Ubuntu 22.04 - 5.15.0-56-generic - GNOME Shell 42.2
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10 Systems - 272 Benchmark Results
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AMD Ryzen 7 5800X3D 8-Core - Gigabyte X570 AORUS MASTER - AMD Starship Debian - 6.4.0-1-amd64 - GNOME Shell 43.6
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8 Systems - 271 Benchmark Results
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AMD Ryzen 5 5500 - ASUS ROG CROSSHAIR VIII HERO - AMD Renoir Ubuntu 22.04 - 5.19.0-46-generic - GNOME Shell 42.5
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3 Systems - 237 Benchmark Results
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AMD Ryzen 7 4800U - ASRock 4X4-4000 - AMD Renoir Ubuntu 22.04 - 5.19.0-rc6-phx-retbleed - GNOME Shell 42.2
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Featured Processor Comparison
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AMD Ryzen 9 7950X3D 16-Core - ASUS ROG CROSSHAIR X670E HERO - AMD Device 14d8 Ubuntu 23.04 - 6.2.8-060208-generic - GNOME Shell 44.0
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5 Systems - 10 Benchmark Results
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2 x AMD EPYC 9654 96-Core - AMD Titanite_4G - AMD Device 14a4 Ubuntu 22.10 - 6.2.0-rc3-phx-tip-x86-cpu - GNOME Shell 43.1
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3 Systems - 191 Benchmark Results
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Intel Core i5-12600K - ASUS PRIME Z690-P WIFI D4 - Intel Device 7aa7 Ubuntu 22.04 - 5.19.0-051900rc6daily20220716-generic - GNOME Shell 42.1 |