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

1 Minute, 1 Second

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

5k+ Downloads

Supported Platforms


Public Result Uploads *Reported Installs **Reported Test Completions **Test Profile Page Views ***OpenBenchmarking.orgEventsQuantum ESPRESSO Popularity Statisticspts/qe2021.012021.022021.032021.042021.052021.062021.072021.082021.092021.102021.112021.127001400210028003500
* 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 6 December 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 182 public results since 29 July 2021 with the latest data as of 5 December 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)
87th
7
304 +/- 4
80th
10
327 +/- 2
Mid-Tier
75th
> 333
69th
9
344 +/- 1
60th
4
396 +/- 1
53rd
5
467 +/- 1
Median
50th
486
44th
3
552 +/- 8
35th
5
781 +/- 9
31st
3
947 +/- 8
27th
4
1154 +/- 10
27th
3
1160 +/- 8
Low-Tier
25th
> 1226
25th
3
1249 +/- 21
25th
3
1250 +/- 5
22nd
3
1283 +/- 21
20th
3
1352 +/- 1
15th
3
1505 +/- 8
10th
3
1691 +/- 26
9th
4
2026 +/- 74
8th
3
2062 +/- 9
4th
4
2134 +/- 44
2nd
4
4375 +/- 41
OpenBenchmarking.orgDistribution Of Public Results - Input: AUSURF112182 Results Range From 243 To 4420 Seconds24332741149557966374783191599910831167125113351419150315871671175518391923200720912175225923432427251125952679276328472931301530993183326733513435351936033687377138553939402341074191427543594443918273645

Based on OpenBenchmarking.org data, the selected test / test configuration (Quantum ESPRESSO 6.8 - Input: AUSURF112) has an average run-time of 19 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: 4 / Avg: 18.93 / Max: 86

Does It Scale Well With Increasing Cores?

Yes, based on the automated analysis of the collected public benchmark data, this test / test settings does 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: AUSURF112481632641.35212.70424.05635.40846.7605

Recent Test Results

OpenBenchmarking.org Results Compare

3 Systems - 261 Benchmark Results

AMD Ryzen Threadripper 2990WX 32-Core - ASUS ROG ZENITH EXTREME - AMD 17h

Ubuntu 20.10 - 5.8.0-50-generic - GNOME Shell 3.38.1

4 Systems - 141 Benchmark Results

2 x AMD EPYC 75F3 32-Core - ASRockRack ROME2D16-2T - AMD Starship

AlmaLinux 8.4 - 4.18.0-305.el8.x86_64 - GNOME Shell 3.32.2

3 Systems - 141 Benchmark Results

2 x AMD EPYC 75F3 32-Core - ASRockRack ROME2D16-2T - AMD Starship

Clear Linux OS 35150 - 5.14.13-1083.native - GNOME Shell 41.0

2 Systems - 140 Benchmark Results

2 x AMD EPYC 75F3 32-Core - ASRockRack ROME2D16-2T - AMD Starship

Ubuntu 21.10 - 5.13.0-20-generic - GNOME Shell 40.5

1 System - 135 Benchmark Results

2 x AMD EPYC 75F3 32-Core - ASRockRack ROME2D16-2T - AMD Starship

Ubuntu 21.10 - 5.13.0-20-generic - GNOME Shell 40.5

1 System - 45 Benchmark Results

2 x AMD EPYC 75F3 32-Core - ASRockRack ROME2D16-2T - AMD Starship

Ubuntu 21.10 - 5.13.0-20-generic - GNOME Shell 40.5

8 Systems - 364 Benchmark Results

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

Ubuntu 21.10 - 5.13.0-19-generic - GNOME Shell 40.5

3 Systems - 326 Benchmark Results

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

Ubuntu 21.10 - 5.13.0-19-generic - GNOME Shell 40.5

4 Systems - 318 Benchmark Results

AMD EPYC 7F52 16-Core - Supermicro H11DSi-NT v2.00 - AMD Starship

Ubuntu 21.10 - 5.13.0-19-generic - GNOME Shell 40.5

6 Systems - 52 Benchmark Results

Ampere Altra ARMv8 Neoverse-N1 - WIWYNN Mt.Jade - Ampere Computing LLC Device e100

Ubuntu 20.04 - 5.11.0-051100-generic-64k - GNOME Shell 3.36.4

6 Systems - 52 Benchmark Results

Ampere Altra ARMv8 Neoverse-N1 - WIWYNN Mt.Jade - Ampere Computing LLC Device e100

Ubuntu 20.04 - 5.11.0-051100-generic-64k - GNOME Shell 3.36.4

3 Systems - 192 Benchmark Results

2 x Intel Xeon Gold 5220R - TYAN S7106 - Intel Sky Lake-E DMI3 Registers

Ubuntu 20.04 - 5.9.0-050900rc6-generic - GNOME Shell 3.36.4

3 Systems - 170 Benchmark Results

Intel Xeon Gold 6226R - Supermicro X11SPL-F v1.02 - Intel Sky Lake-E DMI3 Registers

Ubuntu 20.10 - 5.11.0-rc4-max-boost-inv-patch - GNOME Shell 3.38.1

5 Systems - 186 Benchmark Results

2 x Intel Xeon Platinum 8280 - GIGABYTE MD61-SC2-00 v01000100 - Intel Sky Lake-E DMI3 Registers

Ubuntu 21.04 - 5.11.0-16-generic - GNOME Shell 3.38.4

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