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, 37 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

60k+ 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 16 August 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 300 public results since 29 October 2023 with the latest data as of 12 August 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 Threadripper 7980X 64-Cores

99th

AMD EPYC 9554 64-Core

91st

95 ^{+/- 2}

2 x INTEL XEON PLATINUM 8592

91st

96 ^{+/- 2}

2 x AMD EPYC 9684X 96-Core

90th

97 ^{+/- 7}

2 x AMD EPYC 9654 96-Core

84th

99 ^{+/- 6}

2 x Intel Xeon Platinum 8490H

84th

100 ^{+/- 1}

AMD EPYC 9684X 96-Core

82nd

101 ^{+/- 8}

Mid-Tier

75th

> 104

2 x Intel Xeon Max 9468

75th

104 ^{+/- 1}

2 x AMD EPYC 9754 128-Core

74th

105 ^{+/- 6}

AMD Ryzen Threadripper PRO 7995WX 96-Cores

74th

105 ^{+/- 4}

INTEL XEON PLATINUM 8592

69th

106 ^{+/- 2}

AMD EPYC 9654 96-Core

69th

106 ^{+/- 6}

AMD EPYC 9754 128-Core

68th

107 ^{+/- 4}

Intel Xeon Platinum 8490H

64th

110 ^{+/- 1}

Intel Xeon Max 9480

55th

117 ^{+/- 1}

2 x Intel Xeon Max 9480

54th

120 ^{+/- 16}

AMD EPYC 8534P 64-Core

54th

120 ^{+/- 11}

Intel Xeon Max 9468

53rd

122 ^{+/- 1}

AMD Ryzen 9 7950X 16-Core

52nd

123 ^{+/- 4}

ARMv8 Neoverse-N1 128-Core

51st

129 ^{+/- 9}

Median

50th

130

AMD Ryzen Threadripper 3970X 32-Core

49th

132

AMD Ryzen 9 7950X3D 16-Core

46th

135 ^{+/- 1}

AMD Ryzen Threadripper 3990X 64-Core

39th

157 ^{+/- 4}

Intel Core i9-14900K

37th

205 ^{+/- 3}

Intel Core i9-10980XE

34th

221 ^{+/- 2}

AMD Ryzen 9 3900XT 12-Core

32nd

231 ^{+/- 1}

AMD EPYC 7551 32-Core

31st

232 ^{+/- 1}

AMD Ryzen 9 5900HX

30th

271 ^{+/- 2}

Intel Core i5-14600K

29th

285 ^{+/- 1}

AMD Ryzen Z1 Extreme

27th

298 ^{+/- 2}

Low-Tier

25th

> 317

AMD EPYC 7F32 8-Core

25th

317

Intel Xeon Silver 4216

23rd

340 ^{+/- 6}

AMD Ryzen 7 PRO 6850U

22nd

386 ^{+/- 2}

Intel Core i5-12600K

20th

445

AMD Ryzen 7 4700U

17th

464 ^{+/- 1}

AMD Ryzen 7 PRO 5850U

17th

465 ^{+/- 1}

AMD Ryzen 5 4500U

14th

515 ^{+/- 32}

Apple M2

12th

600 ^{+/- 86}

Intel Core i7-1185G7

10th

672 ^{+/- 16}

Intel Core i7-1280P

8th

698

Intel Core i7-1165G7

6th

734 ^{+/- 23}

Intel Core i7-1065G7

3rd

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 14 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%.

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

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
b 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
a 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
2024 Server CPUs 22 Systems - 263 Benchmark Results	2 x AMD EPYC 9654 96-Core - AMD Titanite_4G - AMD Device 14a4 Ubuntu 24.04 - 6.9.0-060900rc3-generic - GCC 13.2.0
Amazon AWS Graviton3E vs. Graviton 2/3 benchmarks 6 Systems - 87 Benchmark Results	ARMv8 Neoverse-N1 - Amazon EC2 c6g.16xlarge - Amazon Device 0200 Ubuntu 22.04 - 5.19.0-1025-aws - GCC 11.3.0
20240515-dell-poweredge-t640-pts-bioinformatics 1 System - 10 Benchmark Results	2 x Intel Xeon Silver 4210 - Dell 04WYPY - Intel Sky Lake-E DMI3 Registers MarIuX64 2.0 GNU - 6.6.12.mx64.461 - X Server
vics-lichee-pi4a-020 1 System - 10 Benchmark Results	rv64imafdcvsu - T-HEAD Light Lichee Pi 4A configuration for 16GB DDR board - 16GB Debian 12 - 5.10.113-lpi4a - Xfce
qmcpack7742 1 System - 1 Benchmark Result	2 x AMD EPYC 7742 64-Core - Supermicro H12DSI-NT6 v1.02 - AMD Starship Ubuntu 20.04 - 5.4.0-91-generic - GNOME Shell 3.36.9
testebioinformaticsdebian1xenserver 1 System - 10 Benchmark Results	8 x Intel Xeon E5-2620 v4 - Xen HVM domU v4.13 - Intel 440FX 82441FX PMC Debian 11 - 5.10.0-28-amd64 - GNOME Shell 3.38.6
testebioinformaticsdebian2xenserver 1 System - 10 Benchmark Results	8 x Intel Xeon E5-2620 v4 - Xen HVM domU v4.13 - Intel 440FX 82441FX PMC Debian 11 - 5.10.0-28-amd64 - GNOME Shell 3.38.6

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

HPC - High Performance Computing

Scientific Computing

MPI Benchmarks

Bioinformatics

Performance Metrics

QMCPACK 3.17.1

Input: Li2_STO_ae

Tested CPU Architectures

Recent Test Results

Compare

2024-08-10-2336

bio1

bio1

a

b

a

2024 Server CPUs

Amazon AWS Graviton3E vs. Graviton 2/3 benchmarks

20240515-dell-poweredge-t640-pts-bioinformatics

vics-lichee-pi4a-020

qmcpack7742

testebioinformaticsdebian1xenserver

testebioinformaticsdebian2xenserver