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 39 public results since 6 February 2025 with the latest data as of 14 February 2025.
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 4.0 - Input: LiH_ae_MSD) has an average run-time of 4 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%.
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.
Featured Processor Comparison |
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4 Systems - 35 Benchmark Results |
AMD Ryzen 9 9950X 16-Core - ASRock X870E Taichi - AMD Device 14d8 Ubuntu 24.04 - 6.12.3-061203-generic - GNOME Shell 46.0 |
5 Systems - 5 Benchmark Results |
2 x AMD EPYC 9755 128-Core - AMD VOLCANO - AMD 1Ah Ubuntu 24.10 - 6.13.0-phx - GCC 14.2.0 + LLVM 19.1.1 |
3 Systems - 5 Benchmark Results |
Intel Core Ultra 9 285K - ASUS ROG MAXIMUS Z890 HERO - Intel Device ae7f Ubuntu 24.10 - 6.11.0-14-generic - GNOME Shell 47.0 |
4 Systems - 5 Benchmark Results |
AMD Ryzen AI 9 HX 370 - ASUS Zenbook S 16 UM5606WA_UM5606WA UM5606WA v1.0 - AMD Device 1507 Ubuntu 24.10 - 6.11.0-rc6-phx - GNOME Shell 47.0 |
3 Systems - 5 Benchmark Results |
AMD Ryzen Threadripper 7980X 64-Cores - System76 Thelio Major - AMD Device 14a4 Ubuntu 24.04 - 6.13.0-phx - GNOME Shell 46.0 |
1 System - 10 Benchmark Results |
AMD Ryzen 9 9950X 16-Core - ASUS PRIME B650M-A II - AMD Device 14d8 Ubuntu 24.04 - 6.8.0-51-generic - GNOME Shell 46.0 |
1 System - 56 Benchmark Results |
AMD Ryzen Threadripper PRO 3995WX 64-Cores - GIGABYTE WRX80-SU8 N/A - AMD Starship Ubuntu 24.04 - 6.8.0-51-generic - GNOME Shell 46.0 |
1 System - 10 Benchmark Results |
AMD Ryzen 9 5900X 12-Core - ASRock X570 Steel Legend - AMD Starship Ubuntu 22.04 - 6.8.0-51-generic - GNOME Shell 42.9 |
1 System - 43 Benchmark Results |
AMD Ryzen 9 5950X 16-Core - ASUS ROG STRIX B550-F GAMING - AMD Starship Pop 22.04 - 6.9.3-76060903-generic - GNOME Shell 42.9 |
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 |
3 Systems - 126 Benchmark Results |
ARMv8 Cortex-A53 - Radxa ROCK 2A - 4096MB Debian 11 - 5.10.160-38-rk356x - X Server 1.20.11 |
3 Systems - 2 Benchmark Results |
AMD EPYC 9655P 96-Core - Supermicro Super Server H13SSL-N v1.01 - AMD 1Ah Ubuntu 24.10 - 6.12.0-rc7-phx - GNOME Shell 47.0 |
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 |
3 Systems - 5 Benchmark Results |
Intel Core Ultra 9 285K - ASUS ROG MAXIMUS Z890 HERO - Intel Device ae7f Ubuntu 24.10 - 6.11.0-14-generic - GNOME Shell 47.0 |
4 Systems - 5 Benchmark Results |
AMD Ryzen AI 9 HX 370 - ASUS Zenbook S 16 UM5606WA_UM5606WA UM5606WA v1.0 - AMD Device 1507 Ubuntu 24.10 - 6.11.0-rc6-phx - GNOME Shell 47.0 |
5 Systems - 5 Benchmark Results |
2 x AMD EPYC 9755 128-Core - AMD VOLCANO - AMD 1Ah Ubuntu 24.10 - 6.13.0-phx - GCC 14.2.0 + LLVM 19.1.1 |
4 Systems - 35 Benchmark Results |
AMD Ryzen 9 9950X 16-Core - ASRock X870E Taichi - AMD Device 14d8 Ubuntu 24.04 - 6.12.3-061203-generic - GNOME Shell 46.0 |
Featured Processor Comparison |
AMD EPYC 9575F 64-Core - Supermicro Super Server H13SSL-N v1.01 - AMD 1Ah Ubuntu 24.10 - 6.13.0-phx - GNOME Shell 47.0 |
3 Systems - 5 Benchmark Results |
AMD Ryzen Threadripper 7980X 64-Cores - System76 Thelio Major - AMD Device 14a4 Ubuntu 24.04 - 6.13.0-phx - GNOME Shell 46.0 |