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

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/qe2021.012021.022021.032021.042021.052021.06150300450600750
* 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 June 2021.

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

Scientific Computing

HPC - High Performance Computing

Quantum Mechanics


Performance Metrics

Analyze Test Configuration:

Quantum ESPRESSO 6.7

Input: AUSURF112

OpenBenchmarking.org metrics for this test profile configuration based on 457 public results since 9 January 2021 with the latest data as of 14 June 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)
99th
6
938 +/- 46
96th
6
1014 +/- 60
86th
3
1133 +/- 3
84th
10
1172 +/- 126
83rd
5
1175 +/- 10
77th
11
1212 +/- 27
Mid-Tier
75th
> 1216
74th
16
1217 +/- 14
72nd
5
1221 +/- 9
71st
20
1223 +/- 32
67th
12
1240 +/- 55
60th
4
1322 +/- 10
59th
5
1333 +/- 6
58th
5
1345 +/- 5
56th
5
1361 +/- 12
54th
6
1381 +/- 19
52nd
5
1391 +/- 9
Median
50th
1404
50th
5
1405 +/- 4
50th
5
1408 +/- 9
46th
5
1462 +/- 12
46th
3
1483 +/- 26
44th
6
1508 +/- 18
43rd
5
1524 +/- 9
41st
9
1537 +/- 87
40th
7
1570 +/- 30
36th
5
1658 +/- 3
34th
3
1681 +/- 11
33rd
3
1688 +/- 2
32nd
6
1721 +/- 96
31st
4
1733 +/- 32
30th
3
1744 +/- 3
27th
5
1840 +/- 23
26th
3
1847 +/- 11
Low-Tier
25th
> 1859
24th
6
1896 +/- 12
22nd
3
1988 +/- 13
20th
6
2167 +/- 24
20th
5
2170 +/- 21
19th
3
2234 +/- 4
18th
4
2237 +/- 6
17th
3
2256 +/- 16
17th
3
2260 +/- 23
16th
7
2378 +/- 308
15th
8
2392 +/- 20
14th
3
2406 +/- 5
11th
3
2648 +/- 14
11th
3
2798 +/- 4
10th
4
2989 +/- 127
9th
3
3853 +/- 31
6th
18
4073 +/- 45
5th
7
4086 +/- 166
1st
4
5930 +/- 53
OpenBenchmarking.orgDistribution Of Public Results - Input: AUSURF112448 Results Range From 812 To 7620 Seconds812949108612231360149716341771190820452182231924562593273028673004314132783415355236893826396341004237437445114648478549225059519653335470560757445881601861556292642965666703684069777114725173887525766220406080100

Based on OpenBenchmarking.org data, the selected test / test configuration (Quantum ESPRESSO 6.7 - Input: AUSURF112) has an average run-time of 1 hour, 32 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: 1 / Avg: 91.51 / Max: 297

Based on public OpenBenchmarking.org results, the selected test / test configuration has an average standard deviation of 0.7%.

OpenBenchmarking.orgPercent, Fewer Is BetterAverage Deviation Between RunsInput: AUSURF112Deviation3691215Min: 0 / Avg: 0.74 / Max: 8

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: AUSURF1124681216243248641281.03332.06663.09994.13325.1665

Recent Test Results

OpenBenchmarking.org Results Compare

1 System - 372 Benchmark Results

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

Ubuntu 21.04 - 5.13.0-051300rc4-generic - X Server 1.20.11

12 Systems - 214 Benchmark Results

Intel Xeon Platinum 8380 - Intel M50CYP2SB2U - Intel Device 0998

Ubuntu 21.04 - 5.13.0-051300rc4-generic - GNOME Shell 3.38.4

2 Systems - 118 Benchmark Results

Intel Core i9-11900K - ASUS ROG MAXIMUS XIII HERO - Intel Tiger Lake-H

Fedora 34 - 5.12.9-300.fc34.x86_64 - GNOME Shell 40.1

1 System - 369 Benchmark Results

2 x AMD EPYC 7713 64-Core - AMD DAYTONA_X - AMD Starship

Ubuntu 21.04 - 5.13.0-051300rc4-generic - X Server 1.20.11

4 Systems - 214 Benchmark Results

2 x Intel Xeon Platinum 8380 - Intel M50CYP2SB2U - Intel Device 0998

Ubuntu 21.04 - 5.13.0-051300rc4-generic - GNOME Shell 3.38.4

3 Systems - 214 Benchmark Results

Intel Xeon Platinum 8380 - Intel M50CYP2SB2U - Intel Device 0998

Ubuntu 21.04 - 5.13.0-051300rc4-generic - GNOME Shell 3.38.4

1 System - 485 Benchmark Results

2 x Intel Xeon Platinum 8380 - Intel M50CYP2SB2U - Intel Device 0998

Ubuntu 21.04 - 5.13.0-051300rc4-generic - GNOME Shell 3.38.4

1 System - 206 Benchmark Results

2 x Intel Xeon Platinum 8380 - Intel M50CYP2SB2U - Intel Device 0998

Ubuntu 21.04 - 5.13.0-051300rc4-generic - GNOME Shell 3.38.4

1 System - 38 Benchmark Results

2 x Intel Xeon E5-2630 v4 - Supermicro X10DRT-H v1.02 - Intel Xeon E7 v4

Debian 10 - 4.19.0-16-amd64 - GCC 8.3.0

1 System - 16 Benchmark Results

2 x Intel Xeon E5-2630 v4 - Supermicro X10DRT-H v1.02 - Intel Xeon E7 v4

Debian 10 - 4.19.0-16-amd64 - GCC 8.3.0

3 Systems - 94 Benchmark Results

Intel Core i9-11900K - ASUS ROG MAXIMUS XIII HERO - Intel Tiger Lake-H

Fedora 34 - 5.11.20-300.fc34.x86_64 - GNOME Shell 40.1

5 Systems - 259 Benchmark Results

2 x Intel Xeon Platinum 8380 - Intel M50CYP2SB2U - Intel Device 0998

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

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