Quantum ESPRESSO

Quantum ESPRESSO is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials.

To run this test with the Phoronix Test Suite, the basic command is: phoronix-test-suite benchmark qe.

Source Repository

github.com

Test Created

9 January 2021

Last Updated

29 January 2022

Test Maintainer

Michael Larabel 

Test Type

Processor

Average Install Time

57 Seconds

Average Run Time

1 Hour, 27 Minutes, 47 Seconds

Test Dependencies

Fortran + BLAS (Basic Linear Algebra Sub-Routine) + LAPACK (Linear Algebra Pack) + OpenMPI + FFTW + C/C++ Compiler Toolchain

Accolades

10k+ Downloads

Supported Platforms


Public Result Uploads *Reported Installs **Reported Test Completions **Test Profile Page Views ***OpenBenchmarking.orgEventsQuantum ESPRESSO Popularity Statisticspts/qe2021.012021.022021.032021.042021.052021.062021.072021.082021.092021.102021.112021.122022.012022.022022.032022.042022.052022.062022.072022.082022.092022.102022.112022.122023.012023.022023.032023.042023.052023.062023.072023.082023.092023.102023.112023.122024.012024.022024.033K6K9K12K15K
* 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.

Revision History

pts/qe-1.3.1   [View Source]   Sat, 29 Jan 2022 15:15:31 GMT
Force nuke q-e-qe-7.0/ otherwise reinstalling test profile causes issues as some files end up not being removed.

pts/qe-1.3.0   [View Source]   Wed, 22 Dec 2021 08:38:23 GMT
Update against QE 7.0 upstream new release.

pts/qe-1.2.0   [View Source]   Thu, 29 Jul 2021 13:34:02 GMT
Set OMP_NUM_THREADS to CPU_THREADS_PER_CORE to avoid possibly over burdening the system.

pts/qe-1.1.0   [View Source]   Fri, 23 Jul 2021 13:52:59 GMT
Update against Quantum Espress 6.8 upstream new release.

pts/qe-1.0.2   [View Source]   Tue, 12 Jan 2021 10:29:10 GMT
Parser fix for long running tests.

pts/qe-1.0.1   [View Source]   Sun, 10 Jan 2021 06:05:59 GMT
Result parser fix for odd situations.

pts/qe-1.0.0   [View Source]   Sat, 09 Jan 2021 16:45:16 GMT
Initial commit of Quantum Espresso.

Suites Using This Test

HPC - High Performance Computing

Scientific Computing

Quantum Mechanics


Performance Metrics

Analyze Test Configuration:

Quantum ESPRESSO 7.0

Input: AUSURF112

OpenBenchmarking.org metrics for this test profile configuration based on 427 public results since 22 December 2021 with the latest data as of 11 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.

Component
Percentile Rank
# Compatible Public Results
Seconds (Average)
89th
5
330 +/- 21
Mid-Tier
75th
> 371
64th
8
399 +/- 6
61st
3
418 +/- 18
53rd
9
483 +/- 6
Median
50th
508
40th
8
575 +/- 5
38th
10
588 +/- 13
34th
4
679 +/- 8
31st
6
704 +/- 28
27th
8
755 +/- 5
26th
8
759 +/- 22
Low-Tier
25th
> 782
23rd
5
872 +/- 90
23rd
4
892 +/- 89
22nd
3
917 +/- 5
19th
4
1144 +/- 3
18th
9
1224 +/- 28
17th
3
1240 +/- 11
15th
4
1265 +/- 8
14th
4
1282 +/- 8
14th
4
1294 +/- 35
11th
9
1506 +/- 64
9th
7
1540 +/- 9
6th
5
1919 +/- 174
6th
3
2014 +/- 60
4th
3
2068 +/- 8
3rd
3
2250 +/- 11
2nd
4
4280 +/- 75
OpenBenchmarking.orgDistribution Of Public Results - Input: AUSURF112427 Results Range From 260 To 13920 Seconds26053480810821356163019042178245227263000327435483822409643704644491851925466574060146288656268367110738476587932820684808754902893029576985010124103981067210946112201149411768120421231612590128641313813412136861396050100150200250

Based on OpenBenchmarking.org data, the selected test / test configuration (Quantum ESPRESSO 7.0 - Input: AUSURF112) has an average run-time of 35 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: AUSURF112Run-Time4080120160200Min: 13 / Avg: 34.38 / Max: 218

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 BaseQuantum ESPRESSO CPU Core ScalingInput: AUSURF11268121632641281.1252.253.3754.55.625

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, ARMv8 Neoverse-N1 80-Core, ARMv8 Neoverse-V1, Ampere eMAG ARMv8 32-Core

Recent Test Results

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