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 UploadsReported Installs*Test Completions*OpenBenchmarking.orgEventsQuantum ESPRESSO Popularity Statisticspts/qe2021.012021.022021.032021.0460120180240300
* 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.
Data current as of Tue, 13 Apr 2021 21:36:05 GMT.

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 413 public results since 9 January 2021 with the latest data as of 12 April 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)
99th
3
969 +/- 6
97th
3
1055 +/- 7
90th
3
1133 +/- 3
88th
10
1172 +/- 126
88th
5
1175 +/- 10
82nd
11
1212 +/- 27
78th
16
1217 +/- 14
76th
5
1221 +/- 9
Mid-Tier
75th
> 1221
75th
20
1223 +/- 32
71st
12
1240 +/- 55
63rd
4
1322 +/- 10
62nd
5
1333 +/- 6
60th
5
1345 +/- 5
58th
5
1361 +/- 12
56th
6
1381 +/- 19
54th
5
1391 +/- 9
52nd
5
1405 +/- 4
52nd
5
1408 +/- 9
Median
50th
1430
48th
5
1462 +/- 12
47th
3
1483 +/- 26
46th
6
1508 +/- 18
44th
5
1524 +/- 9
42nd
9
1537 +/- 87
41st
7
1570 +/- 30
37th
5
1658 +/- 3
35th
3
1681 +/- 11
34th
3
1688 +/- 2
31st
4
1733 +/- 32
31st
3
1744 +/- 3
27th
5
1840 +/- 23
27th
3
1847 +/- 11
Low-Tier
25th
> 1881
25th
6
1896 +/- 12
23rd
3
1988 +/- 13
21st
6
2167 +/- 24
21st
5
2170 +/- 21
19th
3
2234 +/- 4
18th
4
2237 +/- 6
17th
3
2256 +/- 16
17th
3
2260 +/- 23
16th
8
2392 +/- 20
14th
3
2406 +/- 5
12th
3
2648 +/- 14
12th
3
2798 +/- 4
11th
4
2989 +/- 127
10th
3
3853 +/- 31
7th
18
4073 +/- 45
5th
7
4086 +/- 166
1st
4
5930 +/- 53
OpenBenchmarking.orgDistribution Of Public Results - Input: AUSURF112413 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, 30 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: 89.66 / Max: 271

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: 0.68 / 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: AUSURF1124681216243248641281.02082.04163.06244.08325.104

Recent Test Results

OpenBenchmarking.org Results Compare

1 System - 111 Benchmark Results

2 x AMD EPYC 7V13 64-Core - Microsoft Virtual Machine - 442GB

CentOS Linux 8 - 4.18.0-147.8.1.el8_1.x86_64 - GCC 8.3.1 20190507

1 System - 1 Benchmark Result

AMD Ryzen Threadripper 3970X 32-Core - ASRock TRX40 Creator - AMD Starship

Debian 10 - 4.19.0-16-amd64 - GNOME Shell 3.30.2

4 Systems - 179 Benchmark Results

Intel Core i5-11600K - ASUS ROG MAXIMUS XIII HERO - Intel Device 43ef

Ubuntu 20.04 - 5.10.13-051013-lowlatency - GNOME Shell 3.36.4

3 Systems - 179 Benchmark Results

AMD Ryzen 5 5600X 6-Core - ASRock X570 Taichi - AMD Starship

Ubuntu 20.04 - 5.10.13-051013-lowlatency - GNOME Shell 3.36.4

3 Systems - 179 Benchmark Results

Intel Core i5-11600K - ASUS ROG MAXIMUS XIII HERO - Intel Device 43ef

Ubuntu 20.04 - 5.10.13-051013-lowlatency - GNOME Shell 3.36.4

1 System - 179 Benchmark Results

Intel Core i5-11600K - ASUS ROG MAXIMUS XIII HERO - Intel Device 43ef

Ubuntu 20.04 - 5.10.13-051013-lowlatency - GNOME Shell 3.36.4

4 Systems - 56 Benchmark Results

Intel Core i7-5775C - MSI Z97-G45 GAMING - Intel Broadwell-U DMI

Ubuntu 18.10 - 5.0.0-999-generic - GNOME Shell 3.30.2

4 Systems - 290 Benchmark Results

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

Ubuntu 20.04 - 5.8.0-44-generic - X Server 1.20.8

3 Systems - 108 Benchmark Results

Intel Core i7-10700T - Logic Supply RXM-181 - Intel Comet Lake PCH

Ubuntu 20.10 - 5.8.0-43-generic - GNOME Shell 3.38.2

2 Systems - 30 Benchmark Results

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

Ubuntu 20.10 - 5.11.0-051100-generic - GCC 10.2.0

2 Systems - 65 Benchmark Results

Intel Core i9-7960X - MSI X299 SLI PLUS - Intel Sky Lake-E DMI3 Registers

Ubuntu 20.04 - 5.4.0-65-generic - GNOME Shell 3.36.4

3 Systems - 84 Benchmark Results

Intel Core i9-9900KS - ASUS PRIME Z390-A - Intel Cannon Lake PCH

Ubuntu 20.04 - 5.9.0-050900rc8daily20201005-generic - GNOME Shell 3.36.2

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