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

16 February 2022

Test Maintainer

Michael Larabel 

Test Type

Processor

Average Install Time

5 Minutes, 26 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

30k+ Downloads

Supported Platforms


Public Result Uploads *Reported Installs **Reported Test Completions **Test Profile Page Views ***OpenBenchmarking.orgEventsQMCPACK Popularity Statisticspts/qmcpack2019.082019.092019.102019.112019.122020.012020.022020.032020.042020.052020.062020.072020.082020.092020.102020.112020.122021.012021.022021.032021.042021.052021.062021.072021.082021.092021.102021.112021.122022.012022.022022.032022.042022.052022.062022.072022.082022.092022.102022.112022.1211002200330044005500
* 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 current as of 5 December 2022.

Revision History

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 3.13

Input: simple-H2O

OpenBenchmarking.org metrics for this test profile configuration based on 73 public results since 16 February 2022 with the latest data as of 14 November 2022.

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)
94th
3
22.8 +/- 0.1
90th
4
23.5 +/- 2.2
87th
8
23.8 +/- 0.8
Mid-Tier
75th
> 25.7
72nd
3
26.4 +/- 1.2
Median
50th
34.9
42nd
3
40.7 +/- 0.1
32nd
10
41.7 +/- 0.2
Low-Tier
25th
> 43.5
24th
4
43.6 +/- 0.1
17th
3
44.4 +/- 0.7
13th
4
44.9 +/- 0.7
OpenBenchmarking.orgDistribution Of Public Results - Input: simple-H2O73 Results Range From 21 To 67 Total Execution Time - Seconds21252933374145495357616569510152025

Based on OpenBenchmarking.org data, the selected test / test configuration (QMCPACK 3.13 - 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: 2.82 / Max: 7

Based on public OpenBenchmarking.org results, the selected test / test configuration has an average standard deviation of 0.4%.

OpenBenchmarking.orgPercent, Fewer Is BetterAverage Deviation Between RunsInput: simple-H2ODeviation246810Min: 0 / Avg: 0.43 / Max: 4

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)

Recent Test Results

OpenBenchmarking.org Results Compare

1 System - 5 Benchmark Results

8 x Intel Xeon Gold 6240R - Intel 440BX - Intel 440BX

Ubuntu 22.04 - 5.15.0-43-generic - 1.2.204

1 System - 5 Benchmark Results

8 x Intel Xeon Gold 6240R - Intel 440BX - Intel 440BX

Ubuntu 22.04 - 5.15.0-43-generic - 1.2.204

2 Systems - 226 Benchmark Results

AMD Ryzen Threadripper 1920X 12-Core - ASRock X399 Taichi - AMD 17h

Ubuntu 22.04 - 5.15.0-50-generic - GNOME Shell 42.4

1 System - 5 Benchmark Results

8 x Intel Xeon - RDO OpenStack Compute - Intel 440FX 82441FX PMC

Ubuntu 22.04 - 5.15.0-46-generic - 1.2.204

1 System - 5 Benchmark Results

8 x Intel Xeon E3-12xx v2 - OpenStack Foundation Nova v24.1.1 - Intel 440FX 82441FX PMC

Ubuntu 22.04 - 5.15.0-30-generic - 1.2.204

1 System - 5 Benchmark Results

56 x Intel Xeon Gold 6348 - Intel 440BX - Intel 440BX

Ubuntu 22.04 - 5.15.0-43-generic - 1.2.204

1 System - 5 Benchmark Results

8 x AMD EPYC - RDO OpenStack Compute - Intel 440FX 82441FX PMC

Ubuntu 22.04 - 5.15.0-30-generic - 1.2.204

1 System - 5 Benchmark Results

8 x Intel Xeon Gold 6348 - Intel 440BX - Intel 440BX

Ubuntu 22.04 - 5.15.0-48-generic - 1.2.204

1 System - 5 Benchmark Results

8 x AMD EPYC - RDO OpenStack Compute - Intel 440FX 82441FX PMC

Ubuntu 22.04 - 5.15.0-30-generic - 1.2.204

1 System - 5 Benchmark Results

8 x Intel Xeon - RDO OpenStack Compute - Intel 440FX 82441FX PMC

Ubuntu 22.04 - 5.15.0-46-generic - 1.2.204

1 System - 178 Benchmark Results

AMD Ryzen Threadripper 1920X 12-Core - ASRock X399 Taichi - AMD 17h

Ubuntu 22.04 - 5.15.0-52-generic - GNOME Shell 42.5

1 System - 5 Benchmark Results

28 x Intel Xeon Gold 6348 - Intel 440BX - Intel 440BX

Ubuntu 22.04 - 5.15.0-48-generic - 1.2.204

2 Systems - 5 Benchmark Results

8 x Intel Xeon Gold 6348 - Intel 440BX - Intel 440BX

Ubuntu 22.04 - 5.15.0-48-generic - 1.2.204

1 System - 5 Benchmark Results

8 x Intel Xeon Gold 6348 - Intel 440BX - Intel 440BX

Ubuntu 22.04 - 5.15.0-48-generic - 1.2.204

Most Popular Test Results

OpenBenchmarking.org Results Compare

2 Systems - 20 Benchmark Results

AMD Ryzen 9 5950X 16-Core - ASRockRack X570D4U-2L2T - AMD Starship

Ubuntu 22.04 - 5.15.0-22-generic - GNOME Shell 41.3

2 Systems - 26 Benchmark Results

2 x AMD EPYC 7742 64-Core - Supermicro H11DSi-NT v2.00 - AMD Starship

Ubuntu 21.10 - 5.16.0-rc8-mglru-pts - GNOME Shell 40.5

4 Systems - 39 Benchmark Results

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

Ubuntu 22.04 - 5.15.0-22-generic - GNOME Shell 41.3

4 Systems - 119 Benchmark Results

2 x AMD EPYC 7601 32-Core - Dell 02MJ3T - AMD 17h

Ubuntu 22.04 - 5.15.0-40-generic - GNOME Shell 42.2

4 Systems - 45 Benchmark Results

Intel Core i9-10980XE - ASRock X299 Steel Legend - Intel Sky Lake-E DMI3 Registers

Ubuntu 22.04 - 5.15.0-17-generic - GNOME Shell 40.5

3 Systems - 42 Benchmark Results

Intel Core i7-10700T - Logic Supply RXM-181 - Intel Comet Lake PCH

Ubuntu 21.10 - 5.13.0-27-generic - GNOME Shell 40.5

4 Systems - 197 Benchmark Results

Intel Core i9-11900K - ASUS ROG MAXIMUS XIII HERO - Intel Tiger Lake-H

Ubuntu 21.10 - 5.15.0-051500rc7daily20211029-generic - GNOME Shell 40.5

2 Systems - 26 Benchmark Results

2 x AMD EPYC 7742 64-Core - Supermicro H11DSi-NT v2.00 - AMD Starship

Ubuntu 21.10 - 5.16.0-rc8-mglru-pts - GNOME Shell 40.5

3 Systems - 188 Benchmark Results

2 x AMD EPYC 7742 64-Core - Supermicro H11DSi-NT v2.00 - AMD Starship

Ubuntu 21.10 - 5.17.0-rc1-sched-core-phx - GNOME Shell 40.5

2 Systems - 226 Benchmark Results

AMD Ryzen Threadripper 1920X 12-Core - ASRock X399 Taichi - AMD 17h

Ubuntu 22.04 - 5.15.0-50-generic - GNOME Shell 42.4

1 System - 26 Benchmark Results

2 x AMD EPYC 7742 64-Core - Supermicro H11DSi-NT v2.00 - AMD Starship

Ubuntu 21.10 - 5.17.0-051700rc5daily20220222-generic - GNOME Shell 40.5

1 System - 20 Benchmark Results

AMD Ryzen 9 5950X 16-Core - ASRockRack X570D4U-2L2T - AMD Starship

Ubuntu 22.04 - 5.15.0-22-generic - GNOME Shell 41.3

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