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

5 May 2021

Test Maintainer

Michael Larabel 

Test Type

Processor

Average Install Time

3 Minutes, 53 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 + Recently Updated Test Profile

Supported Platforms


Public Result UploadsReported Installs*Test Completions*OpenBenchmarking.orgEventsQMCPACK Popularity Statisticspts/qmcpack2019.082019.092019.102019.112019.122020.012020.022020.032020.042020.052020.062020.072020.082020.092020.102020.112020.122021.012021.022021.032021.042021.052004006008001000
* 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, 11 May 2021 13:49:26 GMT.

Revision History

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

Scientific Computing

MPI Benchmarks

HPC - High Performance Computing

Bioinformatics


Performance Metrics

Analyze Test Configuration:

QMCPACK 3.11

Input: simple-H2O

OpenBenchmarking.org metrics for this test profile configuration based on 170 public results since 5 May 2021 with the latest data as of 11 May 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)
100th
3
20.7 +/- 0.2
98th
4
21.2 +/- 0.2
95th
8
22.1 +/- 0.3
91st
6
22.9 +/- 0.3
86th
5
24.2 +/- 0.4
85th
3
24.5 +/- 0.2
79th
3
25.8 +/- 0.5
79th
3
25.8 +/- 0.6
76th
3
26.1 +/- 0.1
Mid-Tier
75th
> 26.3
72nd
6
26.6 +/- 0.4
68th
3
27.1 +/- 0.4
65th
3
27.8 +/- 0.2
63rd
3
28.1 +/- 0.9
63rd
3
28.2 +/- 0.3
62nd
3
28.9 +/- 0.1
59th
3
29.8 +/- 0.3
58th
3
30.1 +/- 0.3
53rd
4
31.3 +/- 0.5
Median
50th
31.8
48th
3
32.7 +/- 0.2
43rd
5
34.4 +/- 0.3
33rd
3
37.5 +/- 0.2
31st
3
39.8 +/- 0.5
28th
3
41.6 +/- 0.4
26th
3
41.8 +/- 0.2
Low-Tier
25th
> 42.0
23rd
4
42.4 +/- 0.3
21st
4
43.3 +/- 1.5
19th
4
44.3 +/- 0.2
18th
4
45.1 +/- 3.4
12th
3
46.9 +/- 0.1
10th
3
47.9 +/- 0.8
8th
3
51.7 +/- 1.4
6th
3
55.6 +/- 0.3
4th
4
57.5 +/- 0.9
OpenBenchmarking.orgDistribution Of Public Results - Input: simple-H2O154 Results Range From 20 To 103 Total Execution Time - Seconds2027344148556269768390971041224364860

Based on OpenBenchmarking.org data, the selected test / test configuration (QMCPACK 3.11 - Input: simple-H2O) has an average run-time of 2 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: 1.6 / Max: 9

Based on public OpenBenchmarking.org results, the selected test / test configuration has an average standard deviation of 0.5%.

OpenBenchmarking.orgPercent, Fewer Is BetterAverage Deviation Between RunsInput: simple-H2ODeviation246810Min: 0 / Avg: 0.5 / Max: 4

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-H2O46812160.41250.8251.23751.652.0625

Recent Test Results

OpenBenchmarking.org Results Compare

2 Systems - 54 Benchmark Results

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Ubuntu 20.04 - 5.11.6-051106-generic - GNOME Shell 3.36.4

3 Systems - 62 Benchmark Results

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4 Systems - 84 Benchmark Results

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4 Systems - 88 Benchmark Results

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Ubuntu 20.04 - 5.9.0-050900rc7daily20200929-generic - GNOME Shell 3.36.4

3 Systems - 167 Benchmark Results

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Ubuntu 20.10 - 5.8.0-41-generic - GNOME Shell 3.38.1

2 Systems - 59 Benchmark Results

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Ubuntu 20.04 - 5.11.6-051106-generic - GNOME Shell 3.36.4

3 Systems - 168 Benchmark Results

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Ubuntu 20.04 - 5.9.0-050900rc7daily20200928-generic - GNOME Shell 3.36.4

3 Systems - 78 Benchmark Results

AMD Ryzen 7 3700X 8-Core - Gigabyte A320M-S2H-CF - AMD Starship

Ubuntu 20.04 - 5.8.1-050801-generic - GNOME Shell 3.36.4

Most Popular Test Results

OpenBenchmarking.org Results Compare

3 Systems - 37 Benchmark Results

Intel Xeon E3-1235L v5 - ASRockRack C236M WS - Intel Xeon E3-1200 v5

Ubuntu 20.04 - 5.8.0-050800-generic - GNOME Shell 3.36.4

6 Systems - 36 Benchmark Results

AMD Ryzen 9 3950X 16-Core - ASUS ROG CROSSHAIR VII HERO - AMD Starship

Ubuntu 20.04 - 5.9.0-050900rc6daily20200922-generic - GNOME Shell 3.36.4

3 Systems - 37 Benchmark Results

Intel Core i5-10600K - ASUS PRIME Z490M-PLUS - Intel Comet Lake PCH

Ubuntu 20.10 - 5.11.0-051100rc2daily20210106-generic - GNOME Shell 3.38.1

4 Systems - 11 Benchmark Results

AMD Ryzen Threadripper 2970WX 24-Core - Gigabyte X399 AORUS Gaming 7 - AMD 17h

Ubuntu 20.04 - 5.9.0-050900rc6daily20200926-generic - GNOME Shell 3.36.4

5 Systems - 32 Benchmark Results

Intel Core i9-10900K - Gigabyte Z490 AORUS MASTER - Intel Comet Lake PCH

Ubuntu 20.04 - 5.9.0-050900daily20201012-generic - GNOME Shell 3.36.4

4 Systems - 46 Benchmark Results

AMD Ryzen 9 3900XT 12-Core - MSI MEG X570 GODLIKE - AMD Starship

Ubuntu 20.10 - 5.11.0-rc1-phx - GNOME Shell 3.38.1

3 Systems - 30 Benchmark Results

Intel Core i7-8700K - ASUS TUF Z370-PLUS GAMING - Intel 8th Gen Core

Ubuntu 20.04 - 5.9.0-050900rc6daily20200923-generic - GNOME Shell 3.36.4

3 Systems - 24 Benchmark Results

Intel Core i9-11900K - ASUS ROG MAXIMUS XIII HERO - Intel Device 43ef

Ubuntu 20.10 - 5.12.0-051200rc8-generic - GNOME Shell 3.38.2

3 Systems - 22 Benchmark Results

Intel Core i7-8550U - Dell 0H0VG3 - Intel Xeon E3-1200 v6

Ubuntu 20.10 - 5.8.0-50-generic - GNOME Shell 3.38.2

3 Systems - 25 Benchmark Results

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