QMCPACK

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.

Project Site

qmcpack.org

Source Repository

github.com

Test Created

28 August 2019

Last Updated

6 February 2025

Test Maintainer

Michael Larabel 

Test Type

Processor

Average Install Time

5 Minutes

Average Run Time

32 Minutes, 18 Seconds

Test Dependencies

OpenMPI + FFTW + C/C++ Compiler Toolchain + C++ Boost + CMake + HDF5 + Libxml2 + BLAS (Basic Linear Algebra Sub-Routine) + LAPACK (Linear Algebra Pack) + Python

Accolades

80k+ Downloads + Recently Updated Test Profile

Supported Platforms


Public Result Uploads *Reported Installs **Reported Test Completions **Test Profile Page Views ***OpenBenchmarking.orgEventsQMCPACK Popularity Statisticspts/qmcpack2019.082019.102019.122020.022020.042020.062020.082020.102020.122021.022021.042021.062021.082021.102021.122022.022022.042022.062022.082022.102022.122023.022023.042023.062023.082023.102023.122024.022024.042024.062024.082024.102024.122025.023K6K9K12K15K
* 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.
*** Test profile page view reporting began March 2021.
Data updated weekly as of 14 February 2025.

Revision History

pts/qmcpack-1.8.0   [View Source]   Thu, 06 Feb 2025 14:45:06 GMT
Update against QMCPACK 4.0 upstream.

pts/qmcpack-1.7.0   [View Source]   Sun, 29 Oct 2023 13:07:06 GMT
Update against qmcpack 3.17.1 upstream.

pts/qmcpack-1.6.0   [View Source]   Sun, 18 Jun 2023 17:38:13 GMT
Update against QMCPACK 3.16 upstream.

pts/qmcpack-1.5.0   [View Source]   Wed, 16 Feb 2022 09:29:32 GMT
Update against QMCPACK 3.13 upstream.

pts/qmcpack-1.4.0   [View Source]   Tue, 18 Jan 2022 16:12:10 GMT
Update against qmcpack 3.12 upstream... Fixes build issue on Ubuntu 22.04. Unfortunately still would like some better realistic input file for testing, any contributions welcome...

pts/qmcpack-1.3.1   [View Source]   Wed, 05 May 2021 12:56:26 GMT
Set OMP_NUM_THREADS=1.

pts/qmcpack-1.3.0   [View Source]   Wed, 05 May 2021 12:24:52 GMT
Update against QMCPACK 3.11.

pts/qmcpack-1.2.1   [View Source]   Mon, 18 Jan 2021 10:34:07 GMT
Drop Helium input now that H20 is running well from prior updates.

pts/qmcpack-1.2.0   [View Source]   Mon, 18 Jan 2021 10:16:15 GMT
Force OMP_NUM_THREADS=1.

pts/qmcpack-1.1.0   [View Source]   Mon, 18 Jan 2021 08:47:07 GMT
Update against QMCPACK 3.10 upstream, expose multiple models.

pts/qmcpack-1.0.3   [View Source]   Sat, 19 Oct 2019 20:43:06 GMT
Add --allow-run-as-root

pts/qmcpack-1.0.2   [View Source]   Fri, 30 Aug 2019 10:45:54 GMT
Add lapack-development as possible external dependency.

pts/qmcpack-1.0.1   [View Source]   Fri, 30 Aug 2019 10:39:41 GMT
Update tags.

pts/qmcpack-1.0.0   [View Source]   Wed, 28 Aug 2019 14:51:27 GMT
Initial commit of QMCPACK.

Suites Using This Test

HPC - High Performance Computing

Scientific Computing

MPI Benchmarks

Bioinformatics


Performance Metrics

Analyze Test Configuration:

QMCPACK 4.0

Input: LiH_ae_MSD

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.

Component
Percentile Rank
# Compatible Public Results
Total Execution Time - Seconds (Average)
Mid-Tier
75th
> 69
67th
3
70 +/- 1
Median
50th
71
29th
4
94 +/- 4
Low-Tier
25th
> 100
18th
4
103 +/- 5
Detailed Performance Overview
OpenBenchmarking.orgDistribution Of Public Results - Input: LiH_ae_MSD26 Results Range From 41 To 110 Total Execution Time - Seconds414753596571778389951011071133691215

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.

OpenBenchmarking.orgMinutesTime Required To Complete BenchmarkInput: LiH_ae_MSDRun-Time246810Min: 3 / Avg: 3.83 / Max: 4

Based on public OpenBenchmarking.org results, the selected test / test configuration has an average standard deviation of 0.1%.

OpenBenchmarking.orgPercent, Fewer Is BetterAverage Deviation Between RunsInput: LiH_ae_MSDDeviation246810Min: 0 / Avg: 0.08 / Max: 1

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.

CPU Architecture
Kernel Identifier
Verified On
Intel / AMD x86 64-bit
x86_64
(Many Processors)
ARMv8 64-bit
aarch64
ARMv8 Neoverse-N1 128-Core

Recent Test Results

OpenBenchmarking.org Results Compare

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

Most Popular Test Results

OpenBenchmarking.org Results Compare

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

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

Find More Test Results