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

29 October 2023

Test Maintainer

Michael Larabel 

Test Type

Processor

Average Install Time

5 Minutes, 20 Seconds

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

70k+ Downloads

Supported Platforms

Public Result Uploads *Reported Installs **Reported Test Completions **Test Profile Page Views ***OpenBenchmarking.orgEventsQMCPACK Popularity Statisticspts/qmcpack2019.082019.102019.122020.022020.042020.062020.082020.102020.122021.022021.042021.062021.082021.102021.122022.022022.042022.062022.082022.102022.122023.022023.042023.062023.082023.102023.122024.022024.042024.062024.082024.102024.123K6K9K12K15K
* 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 19 December 2024.
O_ae_pyscf_UHF13.3%LiH_ae_MSD13.3%simple-H2O14.3%Li2_STO_ae32.6%FeCO6_b3lyp_gms13.3%H4_ae13.3%Input Option PopularityOpenBenchmarking.org

Revision History

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 3.17.1

Input: simple-H2O

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.

Component
Percentile Rank
# Compatible Public Results
Total Execution Time - Seconds (Average)
AMD Ryzen 9 9950X 16-Core
100th
4
17 +/- 1
AMD Ryzen 9 7950X 16-Core
94th
7
18
AMD Ryzen 9 7950X3D 16-Core
92nd
5
18
AMD Ryzen 9 5900HX
82nd
3
23
AMD Ryzen Z1 Extreme
79th
4
25 +/- 3
Mid-Tier
75th
> 26
AMD Ryzen 9 3900XT 12-Core
75th
5
26
AMD EPYC 7F32 8-Core
72nd
6
27
AMD Ryzen Threadripper 3970X 32-Core
69th
4
27
Apple M2
68th
3
27 +/- 2
2 x Intel Xeon Platinum 8490H
63rd
5
29
AMD Ryzen 7 7840U
59th
6
30 +/- 4
AMD EPYC 8534P 64-Core
59th
6
30
AMD Ryzen Threadripper PRO 5965WX 24-Cores
55th
4
31
AMD Ryzen 5 4500U
51st
5
32 +/- 2
Intel Core i7-1185G7
51st
6
32
Median
50th
32
2 x AMD EPYC 9684X 96-Core
49th
5
32
Intel Core i9-14900K
47th
6
32
Intel Core i5-14600K
41st
4
32
AMD Ryzen 7 PRO 6850U
39th
4
33
Intel Core i7-1165G7
33rd
4
35 +/- 1
2 x Intel Xeon Max 9480
31st
4
36
AMD Ryzen 7 4700U
28th
4
37
AMD Ryzen 7 PRO 5850U
26th
6
39
Low-Tier
25th
> 39
Intel Core i9-10980XE
22nd
4
43
AMD Ryzen Threadripper 3990X 64-Core
20th
4
44 +/- 1
Intel Core i5-12600K
19th
4
44
Intel Core i7-1065G7
17th
4
45
AMD EPYC 7551 32-Core
14th
3
46
Intel Xeon Silver 4216
8th
4
68
Intel Core i7-1280P
5th
4
72
Detailed Performance Overview
OpenBenchmarking.orgDistribution Of Public Results - Input: simple-H2O179 Results Range From 15 To 117 Total Execution Time - Seconds1524334251606978879610511412320406080100

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.

OpenBenchmarking.orgMinutesTime Required To Complete BenchmarkInput: simple-H2ORun-Time3691215Min: 1 / Avg: 2.46 / Max: 7

Based on public OpenBenchmarking.org results, the selected test / test configuration has an average standard deviation of 0.2%.

OpenBenchmarking.orgPercent, Fewer Is BetterAverage Deviation Between RunsInput: simple-H2ODeviation246810Min: 0 / Avg: 0.2 / Max: 4

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-V2, AmpereOne 72-Core, Apple M2

Recent Test Results

OpenBenchmarking.org Results Compare

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
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