QMCPACK is a modern high-performance open-source Quantum Monte Carlo (QMC) simulation code making use of MPI for this benchmark of the H20 example code. QMCPACK is an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids. QMCPACK is supported by the U.S. Department of Energy.
To run this test with the Phoronix Test Suite, the basic command is: phoronix-test-suite benchmark qmcpack.
OpenBenchmarking.org metrics for this test profile configuration based on 179 public results since 29 October 2023 with the latest data as of 29 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.
Based on OpenBenchmarking.org data, the selected test / test configuration (QMCPACK 3.17.1 - Input: simple-H2O) has an average run-time of 3 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%.
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.
1 System - 53 Benchmark Results |
Intel Xeon D-2796TE - Kontron COMh-sdID E2 v1.0.0 - Intel Ice Lake IEH Debian 12 - 6.1.0-27-amd64 - X Server |
1 System - 10 Benchmark Results |
AMD Ryzen 5 4500U - LENOVO IdeaPad Flex 5 14ARE05 LNVNB161216 - AMD Renoir Ubuntu 22.04 - 6.8.0-47-generic - GNOME Shell 42.9 |
1 System - 10 Benchmark Results |
AMD Ryzen 9 5900X 12-Core - ASRock X570 Steel Legend - AMD Starship Ubuntu 24.04 - 6.8.0-47-generic - GNOME Shell 46.0 |
4 Systems - 14 Benchmark Results |
AMD Ryzen 9 9950X 16-Core - ASRock X670E PG Lightning - AMD Device 14d8 Ubuntu 24.04 - 6.8.0-45-generic - KDE Plasma 5.27.11 |
3 Systems - 14 Benchmark Results |
AMD Ryzen 9 9950X 16-Core - ASRock X670E PG Lightning - AMD Device 14d8 Ubuntu 24.04 - 6.8.0-45-generic - KDE Plasma 5.27.11 |
1 System - 16 Benchmark Results |
AMD Ryzen 9 9950X 16-Core - ASRock X670E PG Lightning - AMD Device 14d8 Ubuntu 24.04 - 6.8.0-45-generic - KDE Plasma 5.27.11 |
1 System - 336 Benchmark Results |
AmpereOne - Supermicro ARS-211M-NR R13SPD v1.02 - Ampere Computing LLC Device e208 Ubuntu 24.04 - 6.8.0-39-generic-64k - GCC 13.2.0 |
1 System - 10 Benchmark Results |
Intel Core i7-13700F - MSI US Desktop Aegis RS PRO B760-VC WIFI - Intel Device 7a27 Ubuntu 22.04 - 6.5.0-45-generic - GNOME Shell 42.9 |
1 System - 10 Benchmark Results |
Intel N200 - Star Labs StarLite v1.0 - Intel Alder Lake-N PCH Ubuntu 24.04 - 6.8.0-40-generic - GNOME Shell 46.0 |
2 Systems - 10 Benchmark Results |
AMD Ryzen 9 7950X 16-Core - MSI PRO B650-S WIFI - AMD Device 14d8 Arch Linux - 6.10.3-arch1-2 - KDE Plasma 6.1.3 |
1 System - 10 Benchmark Results |
AMD Ryzen 9 7950X 16-Core - MSI PRO B650-S WIFI - AMD Device 14d8 Arch Linux - 6.10.3-arch1-2 - KDE Plasma 6.1.3 |
1 System - 57 Benchmark Results |
AMD Ryzen 9 7950X3D 16-Core - ASUS TUF GAMING X670E-PLUS WIFI - AMD Device 14d8 Ubuntu 22.04 - 6.5.0-44-generic - GNOME Shell 42.9 |
1 System - 60 Benchmark Results |
AMD Ryzen Threadripper PRO 5975WX 32-Cores - Supermicro M12SWA-TF v1.01 - AMD Starship Ubuntu 22.04 - 6.5.0-41-generic - GNOME Shell 42.9 |
1 System - 57 Benchmark Results |
AMD Ryzen 9 3900XT 12-Core - ASUS PRIME X570-P - AMD Starship Ubuntu 22.04 - 6.5.0-41-generic - Xfce 4.16 |