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.

Test Created

9 January 2021

Last Updated

12 January 2021

Test Maintainer

Michael Larabel

Test Type

Processor

Average Install Time

55 Seconds

Average Run Time

1 Hour, 27 Minutes, 47 Seconds

Test Dependencies

Fortran + BLAS (Basic Linear Algebra Sub-Routine) + LAPACK (Linear Algebra Pack) + OpenMPI + Fast Fourier Transform 3 + C/C++ Compiler Toolchain

Accolades

Recently Created Test Profile

Supported Platforms


Revision History

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


Performance Metrics

Analyze Test Configuration:

Quantum ESPRESSO 6.7

Input: AUSURF112

OpenBenchmarking.org metrics for this test profile configuration based on 228 public results since 9 January 2021 with the latest data as of 25 January 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
# Matching Public Results
Seconds (Average)
81st
8
1214 +/- 6
Mid-Tier
75th
> 1220
72nd
15
1240 +/- 52
60th
3
1382 +/- 3
53rd
3
1483 +/- 26
51st
6
1508 +/- 18
Median
50th
1522
49th
9
1537 +/- 87
47th
3
1576 +/- 45
41st
3
1688 +/- 2
39th
3
1719 +/- 17
37th
3
1744 +/- 3
33rd
4
1833 +/- 18
29th
6
1896 +/- 12
26th
3
1988 +/- 13
Low-Tier
25th
> 2146
25th
6
2167 +/- 24
22nd
3
2260 +/- 23
21st
8
2392 +/- 20
16th
3
2648 +/- 14
15th
3
2798 +/- 4
14th
4
2989 +/- 127
12th
3
3853 +/- 31
9th
18
4073 +/- 45
1st
4
5930 +/- 53
OpenBenchmarking.orgDistribution Of Public Results - Input: AUSURF112226 Results Range From 812 To 6000 Seconds8129161020112412281332143615401644174818521956206021642268237224762580268427882892299631003204330834123516362037243828393240364140424443484452455646604764486849725076518052845388549255965700580459086012918273645

Based on OpenBenchmarking.org data, the selected test / test configuration (Quantum ESPRESSO 6.7 - Input: AUSURF112) has an average run-time of 1 hour, 42 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-Time50100150200250Min: 20 / Avg: 101.31 / Max: 271

Based on public OpenBenchmarking.org results, the selected test / test configuration has an average standard deviation of 0.8%.

OpenBenchmarking.orgPercent, Fewer Is BetterAverage Deviation Between RunsInput: AUSURF112Deviation3691215Min: 0 / Avg: 0.81 / Max: 8

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: AUSURF1124681216320.81151.6232.43453.2464.0575

Recent Test Results

OpenBenchmarking.org Results Compare

6 Systems - 78 Benchmark Results

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

Ubuntu 20.10 - 5.8.0-34-generic - GNOME Shell 3.38.1

3 Systems - 376 Benchmark Results

2 x AMD EPYC 7F72 24-Core - Supermicro H11DSi-NT v2.00 - AMD Starship

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

3 Systems - 99 Benchmark Results

AMD EPYC 7601 32-Core - TYAN B8026T70AE24HR - AMD 17h

Ubuntu 20.04 - 5.4.0-58-generic - GNOME Shell 3.36.4

3 Systems - 376 Benchmark Results

2 x AMD EPYC 7F72 24-Core - Supermicro H11DSi-NT v2.00 - AMD Starship

Ubuntu 20.10 - 5.11.0-051100rc4daily20210122-generic - GNOME Shell 3.38.1

3 Systems - 29 Benchmark Results

AMD Ryzen 9 5900X 12-Core - ASUS ROG CROSSHAIR VIII HERO - AMD Starship

Ubuntu 20.10 - 5.8.0-38-generic - GNOME Shell 3.38.1

4 Systems - 62 Benchmark Results

AMD Ryzen 5 3600XT 6-Core - MSI X470 GAMING M7 AC - AMD Starship

Ubuntu 20.10 - 5.8.0-28-generic - GNOME Shell 3.38.1

1 System - 466 Benchmark Results

2 x AMD EPYC 7F72 24-Core - Supermicro H11DSi-NT v2.00 - AMD Starship

Ubuntu 20.10 - 5.10.9-051009-generic - GNOME Shell 3.38.1

3 Systems - 44 Benchmark Results

Intel Core i3-10100 - Gigabyte B460M DS3H - Intel Device 9b63

Ubuntu 20.04 - 5.9.0-050900rc7daily20201002-generic - GNOME Shell 3.36.3

3 Systems - 74 Benchmark Results

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

Ubuntu 19.10 - 5.9.0-050900rc6daily20200922-generic - GNOME Shell 3.34.1

3 Systems - 38 Benchmark Results

AMD Ryzen 7 1700 Eight-Core - MSI B350 TOMAHAWK - AMD 17h

Ubuntu 20.10 - 5.11.0-rc1-phx - GNOME Shell 3.38.1

2 Systems - 129 Benchmark Results

AMD Ryzen 9 5950X 16-Core - ASUS ROG CROSSHAIR VIII HERO - AMD Starship

Ubuntu 20.10 - 5.11.0-051100rc2daily20210108-generic - GNOME Shell 3.38.1

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