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

Test Created

28 August 2019

Last Updated

18 January 2021

Test Maintainer

Michael Larabel 

Test Type

Processor

Average Install Time

3 Minutes, 56 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)

Accolades

10k+ Downloads

Supported Platforms


Public Result UploadsReported Installs*Test Completions*OpenBenchmarking.orgEventsQMCPACK Popularity Statisticspts/qmcpack2019.082019.092019.102019.112019.122020.012020.022020.032020.042020.052020.062020.072020.082020.092020.102020.112020.122021.012021.022021.032021.04150300450600750
* 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.
Data current as of Tue, 13 Apr 2021 12:21:50 GMT.
simple-H2O93.0%simple-He7.0%Input Option PopularityOpenBenchmarking.org

Revision History

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

Scientific Computing

MPI Benchmarks

Bioinformatics

HPC - High Performance Computing


Performance Metrics

Analyze Test Configuration:

QMCPACK 3.10

Input: simple-H2O

OpenBenchmarking.org metrics for this test profile configuration based on 318 public results since 18 January 2021 with the latest data as of 14 April 2021.

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
# Matching Public Results
Total Execution Time - Seconds (Average)
Mid-Tier
75th
> 27
Median
50th
33
Low-Tier
25th
> 44
25th
3
45 +/- 1
24th
3
45 +/- 2
13th
4
49 +/- 1
10th
3
53 +/- 1
OpenBenchmarking.orgDistribution Of Public Results - Input: simple-H2O318 Results Range From 19 To 102 Total Execution Time - Seconds19263340475461687582899610320406080100

Based on OpenBenchmarking.org data, the selected test / test configuration (QMCPACK 3.10 - 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-Time3691215Min: 1 / Avg: 2.89 / Max: 12

Based on public OpenBenchmarking.org results, the selected test / test configuration has an average standard deviation of 1%.

OpenBenchmarking.orgPercent, Fewer Is BetterAverage Deviation Between RunsInput: simple-H2ODeviation3691215Min: 0 / Avg: 1.03 / Max: 7

Does It Scale Well With Increasing Cores?

No, based on the automated analysis of the collected public benchmark data, this test / test settings does not 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.

IntelAMDOpenBenchmarking.orgRelative Core Scaling To BaseQMCPACK CPU Core ScalingInput: simple-H2O46816320.38960.77921.16881.55841.948

Recent Test Results

OpenBenchmarking.org Results Compare

4 Systems - 179 Benchmark Results

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Ubuntu 20.04 - 5.10.13-051013-lowlatency - GNOME Shell 3.36.4

3 Systems - 179 Benchmark Results

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Ubuntu 20.04 - 5.10.13-051013-lowlatency - GNOME Shell 3.36.4

3 Systems - 179 Benchmark Results

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1 System - 179 Benchmark Results

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Ubuntu 20.04 - 5.10.13-051013-lowlatency - GNOME Shell 3.36.4

1 System - 5 Benchmark Results

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2 Systems - 255 Benchmark Results

AMD EPYC 75F3 32-Core - AMD DAYTONA_X - AMD Starship

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1 System - 20 Benchmark Results

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Ubuntu 20.04 - 5.8.0-44-generic - KDE Frameworks 5.68.0

3 Systems - 108 Benchmark Results

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Most Popular Test Results

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8 Systems - 84 Benchmark Results

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5 Systems - 89 Benchmark Results

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Ubuntu 20.10 - 5.8.0-36-generic - GNOME Shell 3.38.1

4 Systems - 17 Benchmark Results

AMD Ryzen 3 2200G - ASUS PRIME B350M-E - AMD Raven

Ubuntu 20.10 - 5.8.0-38-generic - GNOME Shell 3.38.1

3 Systems - 108 Benchmark Results

Intel Core i7-3770K - ECS Z77H2-A2X v1.0 - Intel Xeon E3-1200 v2

Ubuntu 20.04 - 5.4.0-58-generic - GNOME Shell 3.36.4

4 Systems - 14 Benchmark Results

Intel Core i7-7700K - MSI Z270-A PRO - Intel Xeon E3-1200 v6

Ubuntu 20.04 - 5.9.0-050900rc8daily20201011-generic - X Server 1.20.8

4 Systems - 14 Benchmark Results

Intel Xeon E3-1275 v6 - ASUS P10S-M WS - Intel Xeon E3-1200 v6

Ubuntu 20.04 - 5.9.0-050900rc8daily20201007-generic - X Server 1.20.8

4 Systems - 62 Benchmark Results

AMD Ryzen 5 3600XT 6-Core - MSI X470 GAMING M7 AC - AMD Starship

Ubuntu 20.10 - 5.8.0-33-generic - GNOME Shell 3.38.1

4 Systems - 48 Benchmark Results

AMD Ryzen 5 5600X 6-Core - ASUS TUF GAMING B550M-PLUS - AMD Starship

Ubuntu 20.10 - 5.10.4-051004-generic - GNOME Shell 3.38.1

3 Systems - 85 Benchmark Results

Intel Core i9-9900K - ASRock Z390M Pro4 - Intel Cannon Lake PCH

Ubuntu 20.04 - 5.9.0-050900rc1daily20200819-generic - GNOME Shell 3.36.4

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Ubuntu 18.10 - 5.0.0-999-generic - GNOME Shell 3.30.2

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