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

6 Minutes

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


Public Result Uploads *Reported Installs **Reported Test Completions **Test Profile Page Views ***OpenBenchmarking.orgEventsQMCPACK Popularity Statisticspts/qmcpack2019.082019.102019.122020.022020.042020.062020.082020.102020.122021.022021.042021.062021.082021.102021.122022.022022.042022.062022.082022.102022.122023.022023.042023.062023.082023.102023.122024.022K4K6K8K10K
* 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 2 March 2024.
O_ae_pyscf_UHF15.9%LiH_ae_MSD15.9%simple-H2O15.9%Li2_STO_ae20.5%FeCO6_b3lyp_gms15.9%H4_ae15.9%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 150 public results since 29 October 2023 with the latest data as of 13 February 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.

OpenBenchmarking.orgDistribution Of Public Results - Input: simple-H2O150 Results Range From 17 To 117 Total Execution Time - Seconds172635445362718089981071161251632486480

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-Time48121620Min: 1 / Avg: 3.06 / Max: 14

Based on public OpenBenchmarking.org results, the selected test / test configuration has an average standard deviation of 0.1%.

OpenBenchmarking.orgPercent, Fewer Is BetterAverage Deviation Between RunsInput: simple-H2ODeviation246810Min: 0 / Avg: 0.13 / Max: 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
Apple M2

Recent Test Results

OpenBenchmarking.org Results Compare

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

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

1 System - 10 Benchmark Results

8 x Intel Xeon E5-2620 v4 - QEMU Standard PC - Intel 82G33

Debian 11 - 5.10.0-27-amd64 - GNOME Shell 3.38.6

1 System - 10 Benchmark Results

8 x Intel Xeon E5-2620 v4 - QEMU Standard PC - Intel 82G33

Debian 11 - 5.10.0-27-amd64 - GNOME Shell 3.38.6

1 System - 10 Benchmark Results

2 x Intel Xeon E5-2650 v4 - ASUS Z10PE-D8 WS - Intel Xeon E7 v4

Ubuntu 20.04 - 5.15.0-92-generic - GNOME Shell 3.36.9

1 System - 494 Benchmark Results

1 System - 10 Benchmark Results

Intel Xeon E5-2620 v4 - Microsoft Virtual Machine - 3584MB

Debian 11 - 5.10.0-27-amd64 - GNOME Shell 3.38.6

1 System - 10 Benchmark Results

Intel Xeon E5-2620 v4 - Microsoft Virtual Machine - 3584MB

Debian 11 - 5.10.0-27-amd64 - GNOME Shell 3.38.6

1 System - 10 Benchmark Results

AMD Ryzen 7 7800X3D 8-Core - ASUS ROG STRIX B650E-I GAMING WIFI - AMD Device 14d8

Pop 22.04 - 6.6.6-76060606-generic - GNOME Shell 42.5

1 System - 10 Benchmark Results

Intel Xeon E5-2699 v4 - ASRock X99E-ITX/ac - Intel Xeon E7 v4

Pop 22.04 - 6.6.6-76060606-generic - GNOME Shell 42.5

1 System - 10 Benchmark Results

8 x Intel Xeon E5-2620 v4 - Microsoft Virtual Machine - 6GB

Ubuntu 22.04 - 5.15.0-91-generic - GNOME Shell 42.9

1 System - 6 Benchmark Results

Intel Core 2 Duo T8100 - Dell 0HN341 - Intel Mobile PM965

Ubuntu 22.04 - 5.15.0-91-generic - Xfce 4.16

1 System - 10 Benchmark Results

QEMU Virtual 2.5+ - QEMU Standard PC - Intel 440FX 82441FX PMC

Debian 11 - 5.10.0-26-amd64 - GNOME Shell 3.38.6

1 System - 10 Benchmark Results

QEMU Virtual 2.5+ - QEMU Standard PC - Intel 440FX 82441FX PMC

Debian 11 - 5.10.0-26-amd64 - GNOME Shell 3.38.6

1 System - 10 Benchmark Results

Intel Xeon E5-2620 v4 - Xen HVM domU v4.13 - Intel 440FX 82441FX PMC

Debian 11 - 5.10.0-26-amd64 - Xfce 4.16

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

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 - 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

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

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

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 - 202 Benchmark Results

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

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

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

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 - 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

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

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