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, 31 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

50k+ 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 28 November 2023.

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 172 public results since 29 October 2023 with the latest data as of 3 December 2023.

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 Threadripper 7980X 64-Cores

99th

AMD EPYC 9554 64-Core

96th

2 x AMD EPYC 9684X 96-Core

92nd

99 ^{+/- 8}

2 x Intel Xeon Platinum 8490H

91st

100 ^{+/- 1}

AMD Ryzen Threadripper PRO 7995WX 96-Cores

85th

105 ^{+/- 4}

AMD EPYC 8534P 64-Core

76th

114

Mid-Tier

75th

> 115

AMD Ryzen 9 7950X 16-Core

73rd

125

ARMv8 Neoverse-N1 128-Core

71st

129 ^{+/- 9}

AMD Ryzen Threadripper 3970X 32-Core

70th

132

2 x Intel Xeon Max 9480

60th

136

AMD Ryzen 9 7950X3D 16-Core

60th

136

AMD Ryzen Threadripper 3990X 64-Core

58th

157 ^{+/- 4}

Intel Core i9-14900K

55th

205 ^{+/- 3}

Median

50th

220

Intel Core i9-10980XE

50th

221 ^{+/- 2}

AMD Ryzen 9 3900XT 12-Core

46th

231 ^{+/- 1}

AMD EPYC 7551 32-Core

45th

232 ^{+/- 1}

AMD Ryzen 9 5900HX

44th

271 ^{+/- 2}

Intel Core i5-14600K

41st

285 ^{+/- 1}

AMD Ryzen Z1 Extreme

39th

298 ^{+/- 2}

AMD EPYC 7F32 8-Core

35th

317

Intel Xeon Silver 4216

32nd

340 ^{+/- 6}

AMD Ryzen 7 PRO 6850U

30th

386 ^{+/- 2}

Intel Core i5-12600K

27th

445

Low-Tier

25th

> 445

AMD Ryzen 7 4700U

23rd

464 ^{+/- 1}

AMD Ryzen 7 PRO 5850U

23rd

465 ^{+/- 1}

AMD Ryzen 5 4500U

16th

515 ^{+/- 32}

Apple M2

13th

600 ^{+/- 86}

Intel Core i7-1185G7

10th

672 ^{+/- 16}

Intel Core i7-1280P

7th

698

Intel Core i7-1165G7

5th

734 ^{+/- 23}

Intel Core i7-1065G7

2nd

1090 ^{+/- 9}

Based on OpenBenchmarking.org data, the selected test / test configuration (QMCPACK 3.17.1 - Input: Li2_STO_ae) has an average run-time of 18 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.

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, Apple M2

Ampere Altra Ubuntu Comparison 2 Systems - 452 Benchmark Results	ARMv8 Neoverse-N1 - GIGABYTE MP32-AR2-00 v01000100 - Ampere Computing LLC Device e100 Ubuntu 20.04 - 5.4.0-167-generic - 1.1.182
Ampere Altra Ubuntu Comparison 1 System - 484 Benchmark Results	ARMv8 Neoverse-N1 - GIGABYTE MP32-AR2-00 v01000100 - Ampere Computing LLC Device e100 Ubuntu 20.04 - 5.4.0-167-generic - 1.1.182
7950x3d 4 Systems - 177 Benchmark Results	AMD Ryzen 9 7950X3D 16-Core - ASRockRack B650D4U-2L2T/BCM - AMD Device 14d8 Ubuntu 22.04 - 6.6.0-rc4-phx-amd-pref-core - GNOME Shell 42.9
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
epyc extra 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
more threadripper 7980X 3 Systems - 39 Benchmark Results	AMD Ryzen Threadripper 7980X 64-Cores - ASUS Pro WS TRX50-SAGE WIFI - AMD Device 14a4 Ubuntu 23.10 - 6.5.0-9-generic - GNOME Shell 45.0
Google Cloud 8 vCPU 4 Systems - 106 Benchmark Results	AMD EPYC 9B14 - Google Compute Engine c3d-standard-8 - Intel 440FX 82441FX PMC Ubuntu 22.04 - 6.2.0-1018-gcp - 1.3.238
Google Cloud 8 vCPU 4 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
Google Cloud 8 vCPU 4 Systems - 106 Benchmark Results	AMD EPYC 9B14 - Google Compute Engine c3d-standard-8 - Intel 440FX 82441FX PMC Ubuntu 22.04 - 6.2.0-1018-gcp - 1.3.238
Google Cloud 8 vCPU 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
Noctua SP6 Heatsinks AMD EPYC Siena Benchmarks 3 Systems - 513 Benchmark Results	AMD EPYC 8534P 64-Core - AMD Cinnabar - AMD Device 14a4 Ubuntu 23.10 - 6.5.0-5-generic - GNOME Shell 45.0
Google Cloud 8 vCPU 2 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
Google Cloud 8 vCPU 1 System - 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
tgls Featured Kernel Comparison	5.19.0-46-generic - 6.2.0-36-generic
cam 3 Systems - 113 Benchmark Results	AMD Ryzen 7 PRO 5850U - LENOVO 20XF004WUS - AMD Renoir Fedora Linux 39 - 6.5.8-300.fc39.x86_64 - GNOME Shell 45.0

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
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
openvino qmc 2 Systems - 42 Benchmark Results	AMD Ryzen Threadripper 3990X 64-Core - Gigabyte TRX40 AORUS PRO WIFI - AMD Starship Ubuntu 23.10 - 6.5.0-10-generic - GNOME Shell 45.0
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
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
qmc 59 Featured Graphics Comparison	AMD Ryzen 9 5900HX - ASUS G513QY v1.0 - AMD Renoir Ubuntu 22.10 - 5.19.0-46-generic - GNOME Shell 43.0
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
qmc vino 3 Systems - 42 Benchmark Results	AMD EPYC 7551 32-Core - GIGABYTE MZ31-AR0-00 v01010101 - AMD 17h Debian 12 - 6.1.0-10-amd64 - GCC 12.2.0
qmc frame 2 Systems - 42 Benchmark Results	AMD Ryzen 7 7840U - Framework FRANMDCP07 - AMD Device 14e8 Ubuntu 23.10 - 6.5.0-5-generic - GNOME Shell 45.0
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
4500u nov 2 Systems - 202 Benchmark Results
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
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
dg 2 Systems - 123 Benchmark Results	AMD Ryzen 7 7840U - PHX Ray_PEU - AMD Device 14e8 Ubuntu 23.10 - 6.5.0-with-patch2 - GNOME Shell 45.0
new tests Featured Processor Comparison	Intel Core i5-14600K - ASUS PRIME Z790-P WIFI - Intel Device 7a27 Ubuntu 23.10 - 6.5.0-9-generic - GNOME Shell 45.0