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

* 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.

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)

2 x AMD EPYC 9575F 64-Core

100th

ARMv8 Neoverse-V2 72-Core

99th

AMD EPYC 9575F 64-Core

98th

73 ^{+/- 1}

2 x AMD EPYC 9755 128-Core

97th

75 ^{+/- 1}

2 x AMD EPYC 9655 96-Core

95th

76 ^{+/- 1}

AMD EPYC 9755 128-Core

94th

AMD EPYC 9655 96-Core

92nd

81 ^{+/- 1}

AMD EPYC 9655P 96-Core

91st

83 ^{+/- 1}

Intel Xeon 6980P

86th

88 ^{+/- 3}

AMD Ryzen Threadripper 7980X 64-Cores

86th

2 x Intel Xeon 6980P

84th

89 ^{+/- 3}

2 x AMD EPYC 9965 192-Core

82nd

AMD EPYC 9965 192-Core

77th

AMD EPYC 9554 64-Core

77th

95 ^{+/- 2}

2 x INTEL XEON PLATINUM 8592

76th

96 ^{+/- 2}

Mid-Tier

75th

> 97

2 x AMD EPYC 9684X 96-Core

75th

97 ^{+/- 7}

2 x AMD EPYC 9654 96-Core

71st

99 ^{+/- 6}

2 x Intel Xeon Platinum 8490H

71st

100 ^{+/- 2}

AMD EPYC 9684X 96-Core

70th

101 ^{+/- 8}

2 x Intel Xeon Max 9468

64th

104 ^{+/- 1}

AMD Ryzen Threadripper PRO 7995WX 96-Cores

63rd

105 ^{+/- 4}

2 x AMD EPYC 9754 128-Core

63rd

105 ^{+/- 6}

INTEL XEON PLATINUM 8592

60th

106 ^{+/- 2}

AMD EPYC 9654 96-Core

60th

106 ^{+/- 6}

AmpereOne 160-Core

60th

106

AMD EPYC 9754 128-Core

56th

107 ^{+/- 4}

AmpereOne 192-Core

56th

107

AmpereOne 128-Core

52nd

110

Intel Xeon Platinum 8490H

52nd

110 ^{+/- 1}

Median

50th

111

AmpereOne 96-Core

46th

115

Intel Xeon Max 9480

44th

117 ^{+/- 1}

2 x Intel Xeon Max 9480

43rd

119 ^{+/- 16}

AMD EPYC 8534P 64-Core

43rd

120 ^{+/- 11}

Intel Xeon Max 9468

43rd

122 ^{+/- 1}

AMD Ryzen 9 9950X 16-Core

42nd

123 ^{+/- 7}

AMD Ryzen 9 7950X 16-Core

42nd

123 ^{+/- 4}

AmpereOne 64-Core

40th

127

ARMv8 Neoverse-N1 128-Core

39th

130 ^{+/- 8}

AMD Ryzen Threadripper 3970X 32-Core

38th

132

AMD Ryzen 9 7950X3D 16-Core

35th

135 ^{+/- 1}

AMD Ryzen Threadripper 3990X 64-Core

30th

157 ^{+/- 4}

AmpereOne 32-Core

30th

164

Intel Core i9-14900K

28th

205 ^{+/- 3}

Intel Core i9-10980XE

26th

221 ^{+/- 2}

Low-Tier

25th

> 222

AMD Ryzen 9 3900XT 12-Core

24th

231 ^{+/- 1}

AMD EPYC 7551 32-Core

23rd

232 ^{+/- 1}

AMD Ryzen 9 5900HX

23rd

271 ^{+/- 2}

Intel Core i5-14600K

22nd

285 ^{+/- 1}

AMD Ryzen Z1 Extreme

21st

298 ^{+/- 2}

AMD EPYC 7F32 8-Core

19th

317

Intel Xeon Silver 4216

17th

340 ^{+/- 6}

AMD Ryzen 7 PRO 6850U

16th

386 ^{+/- 2}

Intel Core i5-12600K

15th

445

AMD Ryzen 7 4700U

13th

464 ^{+/- 1}

AMD Ryzen 7 PRO 5850U

13th

465 ^{+/- 1}

AMD Ryzen 5 4500U

10th

507 ^{+/- 32}

Apple M2

9th

600 ^{+/- 86}

Intel Core i7-1185G7

8th

672 ^{+/- 16}

Intel Core i7-1280P

6th

698

Intel Core i7-1165G7

5th

734 ^{+/- 23}

Intel Core i7-1065G7

3rd

1090 ^{+/- 9}

Detailed Performance Overview

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.

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

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.

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

intelhpibenchbasis 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
AMD EPYC 9965 Turin Dense vs. AmpereOne ARM 192-Core CPU Benchmarks 3 Systems - 126 Benchmark Results	AMD EPYC 9965 192-Core - AMD VOLCANO - AMD Device 153a Ubuntu 24.04 - 6.10.0-phx - GCC 13.2.0
q 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
bio 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
bioinf 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
AMD 5th Gen EPYC Turin CPUs vs. Intel Xeon 6980P Benchmarks 10 Systems - 145 Benchmark Results	AMD EPYC 9575F 64-Core - AMD VOLCANO - AMD Device 153a Ubuntu 24.04 - 6.10.0-phx - GCC 13.2.0
some3600 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
some3600 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
some3600 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
AmpereOne At 72 Cores 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
bio_test_results.txt 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
2024-08-10-2336 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
bio1 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
bio1 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
a 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

new halloween 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
Ampere Altra Ubuntu Linux Comparison 3 Systems - 232 Benchmark Results	ARMv8 Neoverse-N1 - GIGABYTE MP32-AR2-00 v01000100 - Ampere Computing LLC Altra PCI Root Complex A Ubuntu 23.10 - 6.5.0-9-generic - GCC 13.2.0
new tests Featured Processor Comparison	Intel Core i9-14900K - ASUS PRIME Z790-P WIFI - Intel Device 7a27 Ubuntu 23.10 - 6.5.0-9-generic - GNOME Shell 45.0
Google Cloud 8 vCPU 3 Systems - 106 Benchmark Results	Intel Xeon Platinum 8481C - Google Compute Engine c3-standard-8 - Intel 440FX 82441FX PMC Ubuntu 22.04 - 6.2.0-1018-gcp - 1.3.238
okt 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
tgls Featured Kernel Comparison	Intel Core i7-1185G7 - Dell 0DXP1F - Intel Tiger Lake-LP Ubuntu 22.04 - 6.2.0-36-generic - GNOME Shell 42.2
Intel Optimized Power Mode Xeon Platinum Benchmarks 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
new-sat 14 Systems - 159 Benchmark Results	2 x Intel Xeon Platinum 8490H - Quanta Cloud S6Q-MB-MPS - Intel Device 1bce Ubuntu 23.10 - 6.6.0-rc5-phx-patched - GNOME Shell 45.0
Arctic Freezer 4U-M Heatsink - AMD EPYC Siena Benchmarks 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
6850u tests 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
4500u nov 2 Systems - 202 Benchmark Results
silver 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
epyc extra 10 Systems - 143 Benchmark Results	2 x AMD EPYC 9684X 96-Core - AMD Titanite_4G - AMD Device 14a4 Ubuntu 23.10 - 6.6.0-rc5-phx-patched - GNOME Shell 45.0
epyc sat 2 Systems - 93 Benchmark Results	AMD EPYC 7F32 8-Core - ASRockRack EPYCD8 - AMD Starship Debian 12 - 6.1.0-11-amd64 - X Server
oktoberfest 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

QMCPACK

Project Site

Source Repository

Test Created

Last Updated

Test Maintainer

Test Type

Average Install Time

Average Run Time

Test Dependencies

Accolades

Supported Platforms

Revision History

Suites Using This Test

Performance Metrics

QMCPACK 3.17.1

Input: Li2_STO_ae

Does It Scale Well With Increasing Cores?

Tested CPU Architectures

Recent Test Results

Most Popular Test Results