GROMACS Benchmark - OpenBenchmarking.org

The GROMACS (GROningen MAchine for Chemical Simulations) molecular dynamics package testing with the water_GMX50 data. This system/gromacs test profile relies on the OS provided GROMACS (gmx_mpi) package as opposed to the existing pts/gromacs test profile that builds the same version from the upstream source code.

To run this test with the Phoronix Test Suite, the basic command is: phoronix-test-suite benchmark system/gromacs.

* Uploading of benchmark result data to OpenBenchmarking.org is always optional (opt-in) via the Phoronix Test Suite for users wishing to share their results publicly.
** 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.
Data updated weekly as of 20 November 2024.

Performance Metrics

GROMACS

Input: water_GMX50_bare

OpenBenchmarking.org metrics for this test profile configuration based on 145 public results since 2 August 2024 with the latest data as of 13 November 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.

Component

Percentile Rank

# Compatible Public Results

Ns Per Day (Average)

2 x Intel Xeon 6980P

100th

21.21 ^{+/- 0.03}

AMD EPYC 9655P 96-Core

95th

10.61 ^{+/- 0.02}

AmpereOne 192-Core

94th

7.22

ARMv8 Neoverse-V2 72-Core

90th

7.16

ARMv8 Neoverse-N1 128-Core

86th

4.77 ^{+/- 0.10}

AMD Ryzen Threadripper 7980X 64-Cores

84th

4.71 ^{+/- 0.01}

2 x AMD EPYC 7773X 64-Core

79th

4.51 ^{+/- 0.09}

AMD EPYC 8534PN 64-Core

76th

4.30 ^{+/- 0.01}

Mid-Tier

75th

< 4.28

2 x AMD EPYC 7303 16-Core

75th

2.78 ^{+/- 0.02}

AMD Ryzen 9 9950X 16-Core

66th

1.93 ^{+/- 0.09}

AMD Ryzen 9 7950X3D 16-Core

65th

1.93

AMD Ryzen 9 7950X 16-Core

61st

1.84

Intel Core i9-14900K

58th

1.77 ^{+/- 0.01}

AMD Ryzen 9 9900X 12-Core

53rd

1.70 ^{+/- 0.01}

Median

50th

1.18

AMD Ryzen 7 9700X 8-Core

50th

1.17 ^{+/- 0.01}

AMD Ryzen 5 9600X 6-Core

45th

1.04 ^{+/- 0.02}

AMD Ryzen 7 5800X3D 8-Core

41st

0.83

AMD Ryzen 7 7840HS

39th

0.81 ^{+/- 0.03}

AMD Ryzen AI 9 365

35th

0.76 ^{+/- 0.04}

AMD Ryzen AI 9 HX 370

35th

0.75 ^{+/- 0.04}

Intel Core i5-13400

33rd

0.74 ^{+/- 0.01}

AMD Ryzen 7 3800XT 8-Core

27th

0.65

Intel Core Ultra 7 155H

26th

0.63 ^{+/- 0.05}

Low-Tier

25th

< 0.58

AMD Ryzen 9 5900HX

23rd

0.53

AMD Ryzen 7 PRO 6850U

21st

0.51

AMD Ryzen 7 7840U

18th

0.48 ^{+/- 0.01}

AMD Ryzen 7 PRO 5850U

17th

0.46

Intel Core Ultra 7 256V

13th

0.46

AMD Ryzen 7 4700U

10th

0.40

Intel Core i7-1185G7

8th

0.38

Intel Core i7-1165G7

5th

0.37

Intel Core i7-1065G7

3rd

0.26 ^{+/- 0.01}

Based on OpenBenchmarking.org data, the selected test / test configuration (GROMACS - 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.

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.

sssx 3 Systems - 166 Benchmark Results	Intel Core i7-1065G7 - Dell XPS 13 7390 2-in-1 06CDVY - Intel Ice Lake-LP DRAM Ubuntu 23.10 - 6.7.0-060700rc5-generic - GNOME Shell 45.1
eee Featured Graphics Comparison	AMD Phoenix1 - AMD Radeon 780M 512MB
System76 Thelio Astra ARM Desktop Benchmarks 3 Systems - 67 Benchmark Results	ARMv8 Neoverse-N1 - System76 Thelio Astra - Ampere Computing LLC Altra PCI Root Complex A Ubuntu 24.04 - 6.8.0-47-generic-64k - GNOME Shell 46.0
gh200 2 Systems - 147 Benchmark Results	ARMv8 Neoverse-V2 - Pegatron JIMBO P4352 - 1 x 480GB LPDDR5-6400MT Ubuntu 24.04 - 6.8.0-45-generic-64k - NVIDIA
gh200 1 System - 147 Benchmark Results	ARMv8 Neoverse-V2 - Pegatron JIMBO P4352 - 1 x 480GB LPDDR5-6400MT Ubuntu 24.04 - 6.8.0-45-generic-64k - NVIDIA
lunar lake core ultra linux 2 Systems - 54 Benchmark Results	Intel Core Ultra 7 256V - ASUS Zenbook S 14 UX5406SA_UX5406SA UX5406SA v1.0 - Intel Device a87f Ubuntu 24.10 - 6.11.0-phx - GNOME Shell 47.0
9600X 2 Systems - 137 Benchmark Results	AMD Ryzen 5 9600X 6-Core - ASUS ROG STRIX X670E-E GAMING WIFI - AMD Device 14d8 Ubuntu 24.04 - 6.10.0-phx - GNOME Shell 46.0
7773X 2P 3 Systems - 120 Benchmark Results	2 x AMD EPYC 7773X 64-Core - AMD DAYTONA_X - AMD Starship Ubuntu 24.04 - 6.8.0-41-generic - GNOME Shell 46.0
new sep 4 Systems - 116 Benchmark Results	2 x AMD EPYC 7303 16-Core - AMD DAYTONA_X - AMD Starship Ubuntu 24.04 - 6.8.0-31-generic - GNOME Shell 46.0
new tests Featured Processor Comparison	AMD Ryzen 9 7950X 16-Core - AMD Ryzen 9 7950X3D 16-Core - AMD Ryzen 7 9700X 8-Core
graviton4 192 Core 2 Systems - 81 Benchmark Results	ARMv8 Neoverse-V2 - Amazon EC2 r8g.48xlarge - Amazon Device 0200 Ubuntu 24.04 - 6.8.0-41-generic-64k - GCC 13.2.0
max 4 Systems - 40 Benchmark Results	ARMv8 Neoverse-N1 - GIGABYTE G242-P36-00 MP32-AR2-00 v01000100 - Ampere Computing LLC Altra PCI Root Complex A Ubuntu 24.04 - 6.8.0-11-generic - GCC 13.2.0
5800X3D 1 System - 84 Benchmark Results	AMD Ryzen 7 5800X3D 8-Core - MSI X370 XPOWER GAMING TITANIUM - AMD Starship Debian 12 - 6.1.0-22-amd64 - X Server 1.20.11
aiggy 2 Systems - 62 Benchmark Results	AMD Ryzen 7 3800XT 8-Core - MSI X370 XPOWER GAMING TITANIUM - AMD Starship Debian 12 - 6.1.0-22-amd64 - X Server 1.20.11
aiggy 2 Systems - 62 Benchmark Results	AMD Ryzen 7 3800XT 8-Core - MSI X370 XPOWER GAMING TITANIUM - AMD Starship Debian 12 - 6.1.0-22-amd64 - X Server 1.20.11

sss 3 Systems - 25 Benchmark Results	AMD Ryzen 9 5900HX - ASUS ROG Strix G513QY_G513QY G513QY v1.0 - AMD Renoir Ubuntu 24.04 - 6.10.0-061000rc4daily20240621-generic - GNOME Shell 46.0
neww Featured Processor Comparison	Intel Core i5-13400 - ASUS PRIME Z790-P WIFI - Intel Raptor Lake-S PCH Ubuntu 24.04 - 6.10.0-061000rc6daily20240706-generic - GNOME Shell 46.0
system updates 3 Systems - 15 Benchmark Results	AMD Ryzen Threadripper 7980X 64-Cores - System76 Thelio Major - AMD Device 14a4 Ubuntu 24.04 - 6.10.0-061000daily20240725-generic - GNOME Shell 46.0
new sys 3 Systems - 20 Benchmark Results	AMD Ryzen AI 9 HX 370 - ASUS Zenbook S 16 UM5606WA_UM5606WA UM5606WA v1.0 - AMD Device 1507 Ubuntu 24.04 - 6.10.0-phx - GNOME Shell 46.0
new mtl framework 3 Systems - 34 Benchmark Results	Intel Core Ultra 7 155H - Framework Laptop 13 - Intel Device 7e7f Ubuntu 24.04 - 6.10.0-061000rc4daily20240621-generic - GNOME Shell 46.0
AMD Ryzen 9 9950X DDR5 Memory Performance Featured Memory Comparison	AMD Ryzen 9 9950X 16-Core - ASUS ROG STRIX X670E-E GAMING WIFI - AMD Device 14d8 Ubuntu 24.04 - 6.10.0-phx - GNOME Shell 46.0
neww 3 Systems - 25 Benchmark Results	Intel Core Ultra 7 155H - MTL Swift SFG14-72T Coral_MTH - Intel Device 7e7f Ubuntu 24.04 - 6.10.0-061000rc4daily20240621-generic - GNOME Shell 46.0
aiggy 2 Systems - 62 Benchmark Results	AMD Ryzen 7 3800XT 8-Core - MSI X370 XPOWER GAMING TITANIUM - AMD Starship Debian 12 - 6.1.0-22-amd64 - X Server 1.20.11
neww 3 Systems - 15 Benchmark Results	AMD Ryzen AI 9 365 - ASUS Zenbook S 16 UM5606WA_UM5606WA UM5606WA v1.0 - AMD Device 1507 Ubuntu 24.04 - 6.10.0-phx - GNOME Shell 46.0
aiggy 2 Systems - 62 Benchmark Results	AMD Ryzen 7 3800XT 8-Core - MSI X370 XPOWER GAMING TITANIUM - AMD Starship Debian 12 - 6.1.0-22-amd64 - X Server 1.20.11
new tests Featured Processor Comparison	AMD EPYC 8534P 64-Core - AMD Cinnabar - AMD Device 14a4 Ubuntu 23.10 - 6.5.0-44-generic - GCC 13.2.0
neww 2 Systems - 105 Benchmark Results	Intel Core i7-1165G7 - Dell XPS 13 9310 0GG9PT - Intel Tiger Lake-LP Ubuntu 23.10 - 6.5.0-28-generic - GNOME Shell 45.0
dddd 2 Systems - 27 Benchmark Results	Intel Core i7-1280P - MSI Prestige 14Evo A12M MS-14C6 - Intel Alder Lake PCH Ubuntu 24.04 - 6.10.0-061000rc4daily20240621-generic - GNOME Shell 46.0
neww 2 Systems - 35 Benchmark Results	AMD Ryzen 7 PRO 5850U - LENOVO ThinkPad T14s Gen 2a 20XF004WUS - AMD Renoir Ubuntu 24.04 - 6.10.0-061000rc4daily20240621-generic - GNOME Shell 46.0
lunar lake core ultra linux 2 Systems - 54 Benchmark Results	Intel Core Ultra 7 256V - ASUS Zenbook S 14 UX5406SA_UX5406SA UX5406SA v1.0 - Intel Device a87f Ubuntu 24.10 - 6.11.0-phx - GNOME Shell 47.0

GROMACS

Project Site

Source Repository

Test Created

Test Maintainer

Test Type

Average Install Time

Average Run Time

Test Dependencies

Supported Platforms

Revision History

Performance Metrics

GROMACS

Input: water_GMX50_bare

Tested CPU Architectures

Recent Test Results

Most Popular Test Results