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

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/qe2021.012021.022021.032021.042021.052021.062021.072021.082021.092021.106001200180024003000
* 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 16 October 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 162 public results since 29 July 2021 with the latest data as of 16 October 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)
88th
10
327 +/- 2
76th
9
344 +/- 1
Mid-Tier
75th
> 344
66th
4
396 +/- 1
58th
5
467 +/- 1
Median
50th
547
49th
3
552 +/- 8
39th
5
781 +/- 9
34th
3
947 +/- 8
31st
4
1154 +/- 10
31st
3
1160 +/- 8
28th
3
1249 +/- 21
28th
3
1250 +/- 5
Low-Tier
25th
> 1259
25th
3
1283 +/- 21
22nd
3
1352 +/- 1
17th
3
1505 +/- 8
12th
3
1691 +/- 26
10th
4
2026 +/- 74
9th
3
2062 +/- 9
5th
4
2134 +/- 44
2nd
4
4375 +/- 41
OpenBenchmarking.orgDistribution Of Public Results - Input: AUSURF112155 Results Range From 299 To 4420 Seconds2993824655486317147978809631046112912121295137814611544162717101793187619592042212522082291237424572540262327062789287229553038312132043287337034533536361937023785386839514034411742004283436644491020304050

Based on OpenBenchmarking.org data, the selected test / test configuration (Quantum ESPRESSO 6.8 - Input: AUSURF112) has an average run-time of 22 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: 21.07 / Max: 86

Recent Test Results

OpenBenchmarking.org Results Compare

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

ARMv8 Cortex-A57 - NVIDIA Jetson Nano 2GB Developer Kit - 2048MB

Ubuntu 18.04 - 4.9.253-tegra - GNOME Shell 3.28.4

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

1 System - 102 Benchmark Results

Ampere Altra ARMv8 Neoverse-N1 - WIWYNN Mt.Jade - Ampere Computing LLC Altra PCI Root Complex A

Ubuntu 21.04 - 5.11.0-25-generic - 1.0.2

4 Systems - 56 Benchmark Results

AMD Ryzen 7 2700 Eight-Core - Gigabyte AB350N-Gaming WIFI-CF - AMD 17h

Ubuntu 19.10 - 5.9.0-050900rc7daily20201004-generic - GNOME Shell 3.34.1

11 Systems - 260 Benchmark Results

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

Ubuntu 20.04 - 5.11.0-051100rc6daily20210201-generic - GNOME Shell 3.36.4

3 Systems - 55 Benchmark Results

2 x AMD EPYC 7763 64-Core - AMD DAYTONA_X - AMD Starship

Ubuntu 20.10 - 5.8.0-29-generic - X Server 1.20.8

10 Systems - 259 Benchmark Results

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

Ubuntu 20.04 - 5.11.0-051100rc6daily20210201-generic - GNOME Shell 3.36.4

4 Systems - 63 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

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