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, 19 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 23 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: Li2_STO_ae

OpenBenchmarking.org metrics for this test profile configuration based on 407 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)
86th
9
88 +/- 3
84th
14
89 +/- 3
Mid-Tier
75th
> 97
60th
5
106 +/- 6
Median
50th
111
44th
5
117 +/- 1
43rd
8
120 +/- 11
43rd
4
122 +/- 1
28th
6
205 +/- 3
26th
4
221 +/- 2
Low-Tier
25th
> 222
23rd
3
232 +/- 1
23rd
3
271 +/- 2
22nd
4
285 +/- 1
21st
4
298 +/- 2
16th
4
386 +/- 2
13th
4
464 +/- 1
13th
6
465 +/- 1
10th
5
507 +/- 32
9th
3
600 +/- 86
8th
6
672 +/- 16
5th
4
734 +/- 23
3rd
4
1090 +/- 9
Detailed Performance Overview
OpenBenchmarking.orgDistribution Of Public Results - Input: Li2_STO_ae407 Results Range From 64 To 5928 Total Execution Time - Seconds64182300418536654772890100811261244136214801598171618341952207021882306242425422660277828963014313232503368348636043722384039584076419443124430454846664784490250205138525653745492561057285846596460120180240300

Based on OpenBenchmarking.org data, the selected test / test configuration (QMCPACK 3.17.1 - Input: Li2_STO_ae) has an average run-time of 10 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: Li2_STO_aeRun-Time1530456075Min: 4 / Avg: 9.38 / Max: 81

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: Li2_STO_aeDeviation246810Min: 0 / Avg: 0.24 / Max: 2

Does It Scale Well With Increasing Cores?

Yes, based on the automated analysis of the collected public benchmark data, this test / test settings does generally scale well with increasing CPU core counts. Data based on publicly available results for this test / test settings, separated by vendor, result divided by the reference CPU clock speed, grouped by matching physical CPU core count, and normalized against the smallest core count tested from each vendor for each CPU having a sufficient number of test samples and statistically significant data.

OpenBenchmarking.orgRelative Core Scaling To BaseQMCPACK CPU Core ScalingInput: Li2_STO_ae81664961281921.47732.95464.43195.90927.3865

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 Cortex-A53 4-Core, ARMv8 Neoverse-N1 128-Core, ARMv8 Neoverse-V2, ARMv8 Neoverse-V2 72-Core, AmpereOne 128-Core, AmpereOne 160-Core, AmpereOne 192-Core, AmpereOne 32-Core, AmpereOne 64-Core, AmpereOne 72-Core, AmpereOne 96-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

3 Systems - 126 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

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

10 Systems - 145 Benchmark Results

AMD EPYC 9965 192-Core - AMD VOLCANO - AMD Device 153a

Ubuntu 24.04 - 6.10.0-phx - GCC 13.2.0

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

Most Popular Test Results

OpenBenchmarking.org Results Compare

5 Systems - 43 Benchmark Results

AMD Ryzen 9 7950X 16-Core - ASUS ROG STRIX X670E-E GAMING WIFI - AMD Device 14d8

Ubuntu 23.10 - 6.6.0-060600rc5-generic - GNOME Shell 45.0

3 Systems - 232 Benchmark Results

ARMv8 Neoverse-N1 - GIGABYTE MP32-AR2-00 v01000100 - Ampere Computing LLC Altra PCI Root Complex A

Ubuntu 22.04 - 5.15.0-89-generic - 1.3.238

3 Systems - 106 Benchmark Results

AMD EPYC 7B13 - Google Compute Engine c2d-standard-8 - Intel 440FX 82441FX PMC

Ubuntu 22.04 - 6.2.0-1018-gcp - 1.3.238

2 Systems - 358 Benchmark Results

AMD Ryzen 9 3900XT 12-Core - MSI MEG X570 GODLIKE - AMD Starship

Ubuntu 22.04 - 6.2.0-35-generic - GNOME Shell 42.2

2 Systems - 520 Benchmark Results

2 x INTEL XEON PLATINUM 8592+ - Quanta Cloud S6Q-MB-MPS - Intel Device 1bce

Ubuntu 23.10 - 6.5.0-13-generic - GCC 13.2.0

14 Systems - 159 Benchmark Results

Intel Xeon Max 9468 - Quanta Cloud S6Q-MB-MPS - Intel Device 1bce

Ubuntu 23.10 - 6.6.0-rc5-phx-patched - GNOME Shell 45.0

4 Systems - 350 Benchmark Results

AMD EPYC 8534P 64-Core - AMD Cinnabar - AMD Device 14a4

Ubuntu 23.10 - 6.5.0-5-generic - GNOME Shell 45.0

2 Systems - 202 Benchmark Results

2 Systems - 84 Benchmark Results

AMD Ryzen 7 PRO 6850U - LENOVO 21CM0001US - AMD 17h-19h PCIe Root Complex

Fedora Linux 39 - 6.5.7-300.fc39.x86_64 - GNOME Shell 45.0

2 Systems - 93 Benchmark Results

Intel Xeon Silver 4216 - TYAN S7100AG2NR - Intel Sky Lake-E DMI3 Registers

Debian 12 - 6.1.0-11-amd64 - X Server

10 Systems - 143 Benchmark Results

2 x AMD EPYC 9654 96-Core - AMD Titanite_4G - AMD Device 14a4

Ubuntu 23.10 - 6.6.0-rc5-phx-patched - GNOME Shell 45.0

2 Systems - 93 Benchmark Results

AMD EPYC 7F32 8-Core - ASRockRack EPYCD8 - AMD Starship

Debian 12 - 6.1.0-11-amd64 - X Server

2 Systems - 246 Benchmark Results

Intel Core i5-12600K - ASUS PRIME Z690-P WIFI D4 - Intel Device 7aa7

Ubuntu 22.04 - 5.19.0-051900rc6daily20220716-generic - GNOME Shell 42.1

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