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 July 2021

Test Maintainer

Michael Larabel 

Test Type

Processor

Average Install Time

59 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

Supported Platforms


Public Result Uploads *Reported Installs **Reported Test Completions **Test Profile Page Views ***OpenBenchmarking.orgEventsQuantum ESPRESSO Popularity Statisticspts/qe2021.012021.022021.032021.042021.052021.062021.072021.082021.09400800120016002000
* 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 15 September 2021.

Revision History

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

Scientific Computing

HPC - High Performance Computing

Quantum Mechanics


Performance Metrics

Analyze Test Configuration:

Quantum ESPRESSO 6.8

Input: AUSURF112

OpenBenchmarking.org metrics for this test profile configuration based on 138 public results since 29 July 2021 with the latest data as of 14 September 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
# Compatible Public Results
Seconds (Average)
89th
10
327 +/- 2
Mid-Tier
75th
> 362
64th
5
467 +/- 1
Median
50th
586
46th
5
781 +/- 9
40th
3
947 +/- 8
36th
4
1154 +/- 10
36th
3
1160 +/- 8
32nd
3
1249 +/- 21
32nd
3
1250 +/- 5
29th
3
1283 +/- 21
26th
3
1352 +/- 1
Low-Tier
25th
> 1353
19th
3
1505 +/- 8
14th
3
1691 +/- 26
11th
4
2026 +/- 74
10th
3
2062 +/- 9
6th
4
2134 +/- 44
3rd
4
4375 +/- 41
OpenBenchmarking.orgDistribution Of Public Results - Input: AUSURF112138 Results Range From 299 To 4420 Seconds299382465548631714797880963104611291212129513781461154416271710179318761959204221252208229123742457254026232706278928722955303831213204328733703453353636193702378538683951403441174200428343664449816243240

Based on OpenBenchmarking.org data, the selected test / test configuration (Quantum ESPRESSO 6.8 - Input: AUSURF112) has an average run-time of 23 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-Time1632486480Min: 5 / Avg: 22.64 / Max: 86

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