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 January 2022

Test Maintainer

Michael Larabel 

Test Type

Processor

Average Install Time

1 Minute, 7 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

Accolades

5k+ Downloads

Supported Platforms


Public Result Uploads *Reported Installs **Reported Test Completions **Test Profile Page Views ***OpenBenchmarking.orgEventsQuantum ESPRESSO Popularity Statisticspts/qe2021.012021.022021.032021.042021.052021.062021.072021.082021.092021.102021.112021.122022.012022.022022.032022.042022.052022.062022.072022.082022.092022.102K4K6K8K10K
* 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 1 October 2022.

Revision History

pts/qe-1.3.1   [View Source]   Sat, 29 Jan 2022 15:15:31 GMT
Force nuke q-e-qe-7.0/ otherwise reinstalling test profile causes issues as some files end up not being removed.

pts/qe-1.3.0   [View Source]   Wed, 22 Dec 2021 08:38:23 GMT
Update against QE 7.0 upstream new release.

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

HPC - High Performance Computing

Scientific Computing

Quantum Mechanics


Performance Metrics

Analyze Test Configuration:

Quantum ESPRESSO 7.0

Input: AUSURF112

OpenBenchmarking.org metrics for this test profile configuration based on 395 public results since 22 December 2021 with the latest data as of 4 October 2022.

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)
90th
5
330 +/- 21
Mid-Tier
75th
> 381
66th
8
399 +/- 6
63rd
3
418 +/- 18
55th
9
483 +/- 6
Median
50th
533
40th
8
575 +/- 5
38th
10
588 +/- 13
34th
4
679 +/- 8
31st
6
704 +/- 28
27th
8
755 +/- 5
26th
8
759 +/- 22
Low-Tier
25th
> 764
23rd
5
872 +/- 90
23rd
4
892 +/- 89
22nd
3
917 +/- 5
18th
4
1144 +/- 3
17th
9
1224 +/- 28
16th
3
1240 +/- 11
14th
4
1265 +/- 8
13th
4
1282 +/- 8
13th
4
1294 +/- 35
10th
9
1506 +/- 64
8th
7
1540 +/- 9
6th
5
1919 +/- 174
6th
3
2014 +/- 60
3rd
3
2068 +/- 8
2nd
3
2250 +/- 11
1st
4
4280 +/- 75
OpenBenchmarking.orgDistribution Of Public Results - Input: AUSURF112395 Results Range From 260 To 4380 Seconds26034342650959267575884192410071090117312561339142215051588167117541837192020032086216922522335241825012584266727502833291629993082316532483331341434973580366337463829391239954078416142444327441020406080100

Based on OpenBenchmarking.org data, the selected test / test configuration (Quantum ESPRESSO 7.0 - Input: AUSURF112) has an average run-time of 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-Time20406080100Min: 13 / Avg: 31.1 / Max: 113

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: AUSURF11268121632641281.1252.253.3754.55.625

Tested CPU Architectures

This benchmark has been successfully tested on the below mentioned architectures. The CPU architectures listed is where successful OpenBenchmarking.org result uploads occurred, namely for helping to determine if a given test is compatible with various alternative CPU architectures.

CPU Architecture
Kernel Identifier
Verified On
Intel / AMD x86 64-bit
x86_64
(Many Processors)
ARMv8 64-bit
aarch64
ARMv8 Neoverse-N1, ARMv8 Neoverse-N1 80-Core, ARMv8 Neoverse-V1, Ampere eMAG ARMv8 32-Core

Recent Test Results

OpenBenchmarking.org Results Compare

1 System - 1 Benchmark Result

ARMv8 Neoverse-N1 - GIGABYTE MP32-AR1-00 v01010101 - Ampere Computing LLC Altra PCI Root Complex A

Debian unstable - 5.19.0-2-arm64 - GCC 12.2.0

2 Systems - 705 Benchmark Results

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

Ubuntu 22.04 - 5.15.0-47-generic - GNOME Shell 42.4

1 System - 366 Benchmark Results

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

Ubuntu 22.10 - 6.0.0-060000rc3daily20220904-generic - GNOME Shell

1 System - 72 Benchmark Results

AMD EPYC 72F3 8-Core - Supermicro H12SSL-i v1.01 - AMD Starship

Ubuntu 22.04 - 5.15.0-41-generic - GNOME Shell 42.2

2 Systems - 620 Benchmark Results

AMD Ryzen Threadripper 3960X 24-Core - MSI Creator TRX40 - AMD Starship

Ubuntu 22.04 - 5.19.0-051900rc7-generic - GNOME Shell 42.2

1 System - 611 Benchmark Results

AMD Ryzen Threadripper 3990X 64-Core - Gigabyte TRX40 AORUS PRO WIFI - AMD Starship

Ubuntu 22.04 - 5.19.0-051900rc7-generic - GNOME Shell 42.2

1 System - 645 Benchmark Results

AMD Ryzen Threadripper 3990X 64-Core - Gigabyte TRX40 AORUS PRO WIFI - AMD Starship

Ubuntu 22.04 - 5.19.0-051900rc7-generic - GNOME Shell 42.2

1 System - 1 Benchmark Result

16 x AMD EPYC - RDO OpenStack Compute - Intel 440FX 82441FX PMC

AlmaLinux 8.6 - 4.18.0-305.3.1.el8_4.x86_64 - GCC 8.5.0 20210514

1 System - 1 Benchmark Result

2 x AMD EPYC 7551 32-Core - Supermicro H11DSi-NT v2.00 - AMD 17h

Ubuntu 22.04 - 5.15.0-40-generic - GNOME Shell 42.2

5 Systems - 202 Benchmark Results

Intel Core i9-9900K - ASRock Z390M Pro4 - Intel Cannon Lake PCH

Ubuntu 20.04 - 5.9.0-050900rc1daily20200819-generic - GNOME Shell 3.36.4

3 Systems - 188 Benchmark Results

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

Ubuntu 21.10 - 5.17.0-rc1-sched-core-phx - GNOME Shell 40.5

4 Systems - 197 Benchmark Results

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

Ubuntu 21.10 - 5.15.0-051500rc7daily20211029-generic - GNOME Shell 40.5

2 Systems - 121 Benchmark Results

ARMv8 Neoverse-V1 - Amazon EC2 c7g.8xlarge - Amazon Device 0200

Ubuntu 22.04 - 5.15.0-1004-aws - GCC 12.0.0 20220117

3 Systems - 80 Benchmark Results

AMD Ryzen Threadripper 3960X 24-Core - MSI Creator TRX40 - AMD Starship

Ubuntu 20.04 - 5.12.0-051200rc2daily20210307-generic - GNOME Shell 3.36.4

24 Systems - 133 Benchmark Results

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

Ubuntu 22.04 - 5.17.0-051700rc8-generic - GNOME Shell 41.3

Most Popular Test Results

OpenBenchmarking.org Results Compare

2 Systems - 55 Benchmark Results

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

Ubuntu 21.10 - 5.16.0-rc8-mglru-pts - GNOME Shell 40.5

3 Systems - 51 Benchmark Results

Intel Core i5-12400 - ASRock B660M-HDV - Intel Device 7aa7

Ubuntu 22.04 - 5.15.0-18-generic - GNOME Shell 41.3

5 Systems - 57 Benchmark Results

Intel Core i9-7980XE - ASUS PRIME X299-A - Intel Sky Lake-E DMI3 Registers

Ubuntu 20.10 - 5.8.0-63-generic - GNOME Shell 3.38.1

2 Systems - 10 Benchmark Results

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

Ubuntu 22.04 - 5.15.0-18-generic - GNOME Shell 41.3

2 Systems - 22 Benchmark Results

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

Ubuntu 21.04 - 5.11.0-40-generic - GNOME Shell 3.38.4

3 Systems - 15 Benchmark Results

AMD Ryzen 9 3900XT 12-Core - MSI MEG X570 GODLIKE - AMD Starship

Ubuntu 21.10 - 5.13.0-23-generic - GNOME Shell 40.5

5 Systems - 32 Benchmark Results

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

Ubuntu 21.10 - 5.16.0-rc8-mglru-pts - GNOME Shell 40.5

3 Systems - 493 Benchmark Results

Intel Core i5-12400 - ASUS PRIME Z690-P WIFI D4 - Intel Device 7aa7

Ubuntu 21.10 - 5.15.7-051507-generic - GNOME Shell 40.5

8 Systems - 77 Benchmark Results

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

Ubuntu 22.04 - 5.15.0-18-generic - GNOME Shell 41.3

3 Systems - 106 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 - 215 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

2 Systems - 350 Benchmark Results

Ampere eMAG ARMv8 - AmpereComputing OSPREY - Applied Micro Circuits X-Gene

Ubuntu 20.04 - 5.7.0-050700-generic - GNOME Shell 3.36.4

2 Systems - 26 Benchmark Results

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

Ubuntu 21.10 - 5.16.0-rc8-mglru-pts - GNOME Shell 40.5

3 Systems - 57 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

2 Systems - 66 Benchmark Results

Intel Core i9-12900K - ASUS ROG STRIX Z690-E GAMING WIFI - Intel Device 7aa7

Ubuntu 22.04 - 5.17.0-051700rc3daily20220211-generic - GNOME Shell 41.3

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