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 701 public results since 8 February 2023 with the latest data as of 30 November 2023.
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.
4 Systems - 153 Benchmark Results |
Intel Xeon Gold 6414U - Supermicro X13SEW-F v1.02 - 256GB Rocky Linux 9.2 - 5.14.0-284.11.1.el9_2.x86_64 - GCC 11.3.1 20221121 |
1 System - 566 Benchmark Results |
ARMv8 Cortex-A72 - BCM2835 Raspberry Pi 4 Model B Rev 1.5 - Broadcom BCM2711 Arch Linux ARM - 6.1.58-2-rpi-ARCH - GCC 12.1.0 + Clang 16.0.6 |
2 Systems - 452 Benchmark Results |
ARMv8 Neoverse-N1 - GIGABYTE MP32-AR2-00 v01000100 - Ampere Computing LLC Altra PCI Root Complex A Ubuntu 22.04 - 5.15.0-89-generic - 1.3.238 |
1 System - 484 Benchmark Results |
ARMv8 Neoverse-N1 - GIGABYTE MP32-AR2-00 v01000100 - Ampere Computing LLC Device e100 Ubuntu 20.04 - 5.4.0-167-generic - 1.1.182 |
2 Systems - 8 Benchmark Results |
Intel Xeon w9-3495X - ASUS Pro WS W790E-SAGE SE - Intel Device 7aa7 Ubuntu 22.04 - 6.3.0-060300-generic - GNOME Shell 42.9 |
1 System - 4 Benchmark Results |
Intel Xeon w9-3495X - ASUS Pro WS W790E-SAGE SE - Intel Device 7aa7 Ubuntu 22.04 - 6.3.0-060300-generic - GNOME Shell 42.9 |
4 Systems - 415 Benchmark Results |
AMD Ryzen Threadripper 7980X 64-Cores - ASUS Pro WS TRX50-SAGE WIFI - AMD Device 14a4 Ubuntu 23.10 - 6.5.0-9-generic - GNOME Shell 45.0 |
4 Systems - 106 Benchmark Results |
AMD EPYC 7B12 - Google Compute Engine n2d-standard-8 - Intel 440FX 82441FX PMC Ubuntu 22.04 - 6.2.0-1018-gcp - 1.3.238 |
4 Systems - 106 Benchmark Results |
AMD EPYC 7B12 - Google Compute Engine n2d-standard-8 - Intel 440FX 82441FX PMC Ubuntu 22.04 - 6.2.0-1018-gcp - 1.3.238 |
4 Systems - 106 Benchmark Results |
Intel Xeon Platinum 8481C - Google Compute Engine c3-standard-8 - Intel 440FX 82441FX PMC Ubuntu 22.04 - 6.2.0-1018-gcp - 1.3.238 |
3 Systems - 106 Benchmark Results |
AMD EPYC 9B14 - Google Compute Engine c3d-standard-8 - Intel 440FX 82441FX PMC Ubuntu 22.04 - 6.2.0-1018-gcp - 1.3.238 |
2 Systems - 106 Benchmark Results |
AMD EPYC 9B14 - Google Compute Engine c3d-standard-8 - Intel 440FX 82441FX PMC Ubuntu 22.04 - 6.2.0-1018-gcp - 1.3.238 |
1 System - 1 Benchmark Result |
AMD EPYC 7R13 48-Core - Supermicro H12SSL-I v1.02 - AMD Starship EndeavourOS rolling - 6.6.1-zen1-1-zen - Xfce 4.18 |
1 System - 1 Benchmark Result |
AMD EPYC 7R13 48-Core - Supermicro H12SSL-I v1.02 - AMD Starship EndeavourOS rolling - 6.6.1-zen1-1-zen - Xfce 4.18 |
1 System - 1 Benchmark Result |
AMD EPYC 7R13 48-Core - Supermicro H12SSL-I v1.02 - AMD Starship EndeavourOS rolling - 6.6.1-zen1-1-zen - Xfce 4.18 |
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 |
||||||
5 Systems - 10 Benchmark Results |
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 |
||||||
2 Systems - 201 Benchmark Results |
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 |
||||||
3 Systems - 151 Benchmark Results |
Intel Core i7-10700T - Logic Supply RXM-181 - Intel Comet Lake PCH Ubuntu 22.04 - 5.15.0-56-generic - GNOME Shell 42.2 |
||||||
Featured Processor Comparison |
AMD Ryzen 9 7900X 12-Core - ASUS ROG CROSSHAIR X670E HERO - AMD Device 14d8 Ubuntu 23.04 - 6.2.8-060208-generic - GNOME Shell 44.0 |
||||||
2 Systems - 111 Benchmark Results |
AMD Ryzen 7 6800U - System76 Pangolin - AMD Device 14b5 Pop 22.04 - 6.2.6-76060206-generic - GNOME Shell 42.5 |
||||||
Featured Processor Comparison |
Intel Xeon Platinum 8490H - Quanta Cloud S6Q-MB-MPS - Intel Device 1bce Ubuntu 23.04 - 6.1.0-16-generic - GNOME Shell 43.2 |
||||||
Featured Kernel Comparison |
2 x Intel Xeon Platinum 8490H - Quanta Cloud S6Q-MB-MPS - Intel Device 1bce Ubuntu 22.04 - 6.1.10-060110-generic - GNOME Shell 42.2 |
||||||
Featured Processor Comparison |
AMD Ryzen 7 5800X3D 8-Core - ASUS ROG CROSSHAIR VIII HERO - AMD Starship Ubuntu 22.04 - 5.19.0-46-generic - GNOME Shell 42.5 |
||||||
2 Systems - 328 Benchmark Results |
AMD Ryzen 9 3900XT 12-Core - MSI MEG X570 GODLIKE - AMD Starship Ubuntu 22.04 - 5.15.0-53-generic - GNOME Shell 42.2 |
||||||
3 Systems - 231 Benchmark Results |
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 |
||||||
2 Systems - 608 Benchmark Results |
|
Featured Processor Comparison
|
AMD EPYC 9654 96-Core - AMD Titanite_4G - AMD Device 14a4 Clear Linux OS 38660 - 6.2.8-1293.native - X Server
|
5 Systems - 203 Benchmark Results
|
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
|
3 Systems - 191 Benchmark Results
|
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 |