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.

Project Site

quantum-espresso.org

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

* 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)

2 x AMD EPYC 75F3 32-Core

97th

271 ^{+/- 23}

AMD Ryzen Threadripper 3970X 32-Core

92nd

326 ^{+/- 11}

2 x AMD EPYC 7543 32-Core

92nd

327 ^{+/- 2}

AMD EPYC 75F3 32-Core

90th

330 ^{+/- 21}

2 x AMD EPYC 7742 64-Core

86th

332 ^{+/- 2}

2 x AMD EPYC 7373X 16-Core

86th

333 ^{+/- 10}

AMD Ryzen Threadripper PRO 5965WX 24-Cores

83rd

340 ^{+/- 24}

2 x Intel Xeon Platinum 8280

80th

350 ^{+/- 15}

2 x AMD EPYC 7763 64-Core

79th

359 ^{+/- 40}

Mid-Tier

75th

> 381

AMD Ryzen Threadripper 3960X 24-Core

75th

381 ^{+/- 4}

2 x AMD EPYC 7773X 64-Core

73rd

385 ^{+/- 2}

AMD EPYC 7773X 64-Core

71st

388 ^{+/- 3}

AMD Ryzen Threadripper 3990X 64-Core

69th

392 ^{+/- 26}

AMD EPYC 7763 64-Core

66th

399 ^{+/- 6}

Intel Xeon Platinum 8380

64th

410 ^{+/- 18}

AMD EPYC 7373X 16-Core

63rd

412 ^{+/- 5}

AMD EPYC 7713 64-Core

63rd

418 ^{+/- 18}

2 x AMD EPYC 7713 64-Core

62nd

423 ^{+/- 13}

Intel Xeon Platinum 8280

58th

447 ^{+/- 9}

Intel Core i9-10980XE

55th

483 ^{+/- 6}

2 x AMD EPYC 7601 32-Core

53rd

497 ^{+/- 4}

AMD Ryzen 9 5900X 12-Core

51st

530 ^{+/- 36}

Median

50th

533

AMD Ryzen 9 5950X 16-Core

48th

556 ^{+/- 20}

AMD Ryzen 9 3900XT 12-Core

47th

565 ^{+/- 4}

AMD EPYC 72F3 8-Core

40th

575 ^{+/- 5}

AMD Ryzen Threadripper 2990WX 32-Core

39th

579 ^{+/- 23}

AMD EPYC 7F32 8-Core

38th

588 ^{+/- 13}

AMD Ryzen 9 3900X 12-Core

37th

606 ^{+/- 90}

AMD EPYC 7551 32-Core

34th

679 ^{+/- 8}

AMD Ryzen 7 3800XT 8-Core

34th

682 ^{+/- 8}

Intel Core i9-10900K

31st

704 ^{+/- 28}

AMD Ryzen Threadripper 2950X 16-Core

28th

744 ^{+/- 5}

Intel Core i9-9900K

27th

755 ^{+/- 5}

Intel Xeon E-2288G

26th

759 ^{+/- 22}

Low-Tier

25th

> 764

Intel Core i7-5960X

23rd

872 ^{+/- 90}

Intel Core i7-8700K

23rd

892 ^{+/- 89}

AMD Ryzen 9 5900HX

22nd

917 ^{+/- 5}

AMD Ryzen 7 PRO 5850U

18th

1144 ^{+/- 3}

Intel Core i7-10700T

17th

1224 ^{+/- 28}

AMD Ryzen 7 4700U

16th

1240 ^{+/- 11}

AMD Ryzen 5 4500U

14th

1265 ^{+/- 8}

Intel Core i7-5775C

13th

1282 ^{+/- 8}

Intel Xeon E3-1280 v5

13th

1294 ^{+/- 35}

Intel Core i5-12600K

10th

1506 ^{+/- 64}

Intel Core i9-11900K

8th

1540 ^{+/- 9}

AMD Ryzen 7 4800U

6th

1919 ^{+/- 174}

Intel Core i7-1065G7

6th

2014 ^{+/- 60}

Ampere eMAG ARMv8 32-Core

4th

2056 ^{+/- 2}

Intel Core i5-10600K

3rd

2068 ^{+/- 8}

Intel Core i5-11600K

2nd

2250 ^{+/- 11}

Intel Core i7-1165G7

1st

4280 ^{+/- 75}

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.

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.

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

qe0001 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
Ubuntu 22.04 Server Benchmarks 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
smoke run 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
AMD EPYC 72F3 AOCL Testing 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
AMD Ryzen Threadripper 3990X 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
AMD Ryzen Threadripper 3990X 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
TR 3990X 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
2022-07-13-0633 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
dual-7551-fftw-bench-22-07-06-channeantum ESPRESSOQuantum ESPRESSO 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
9900k-june-2022 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
epyc-7742-2p-rome-2022 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
11900K Summer 2022 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
Neoverse-V1 Compiler Tests 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
3960x april 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
start-q2-2022-epyc 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

MGLRU Kernel Tests 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
Core i5 12400 Linux January 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
7980XE 2022 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
php 8.2 dev run 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
cascade lake january 2022 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
3900XT Febber 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
EPYC 7742 2P 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
Intel Core i5 12400 Linux 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
extra-epyc 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
2990WX 2922 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
Core i7 5775C ON Linux In 2022 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
Armv8 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
new new 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
gold 2022 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
DDR5-6000 Linux Memory Tests 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