GPAW

GPAW is a density-functional theory (DFT) Python code based on the projector-augmented wave (PAW) method and the atomic simulation environment (ASE).

To run this test with the Phoronix Test Suite, the basic command is: phoronix-test-suite benchmark gpaw.

Project Site

wiki.fysik.dtu.dk

Source Repository

gitlab.com

Test Created

19 September 2020

Last Updated

18 June 2023

Test Maintainer

Michael Larabel 

Test Type

System

Average Install Time

1 Minute, 31 Seconds

Average Run Time

24 Minutes, 37 Seconds

Test Dependencies

OpenMPI + FFTW + CMake + C/C++ Compiler Toolchain + Python Numpy + Python + Python Scipy + BLAS (Basic Linear Algebra Sub-Routine)

Accolades

10k+ Downloads

Supported Platforms


Public Result Uploads *Reported Installs **Reported Test Completions **Test Profile Page Views ***OpenBenchmarking.orgEventsGPAW Popularity Statisticspts/gpaw2020.092020.102020.112020.122021.012021.022021.032021.042021.052021.062021.072021.082021.092021.102021.112021.122022.012022.022022.032022.042022.052022.062022.072022.082022.092022.102022.112022.122023.012023.022023.032023.042023.052023.062023.072023.082023.098001600240032004000
* 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 updated weekly as of 27 September 2023.

Revision History

pts/gpaw-1.2.0   [View Source]   Sun, 18 Jun 2023 09:51:08 GMT
Update against latest GPAW upstream.

pts/gpaw-1.1.0   [View Source]   Tue, 18 Jan 2022 18:04:24 GMT
Update against GPAW 22.1 upstream.

pts/gpaw-1.0.0   [View Source]   Sat, 19 Sep 2020 09:25:55 GMT
Initial commit of GPAW>

Suites Using This Test

HPC - High Performance Computing

Scientific Computing

MPI Benchmarks

Quantum Mechanics


Performance Metrics

Analyze Test Configuration:

GPAW 23.6

Input: Carbon Nanotube

OpenBenchmarking.org metrics for this test profile configuration based on 104 public results since 18 June 2023 with the latest data as of 22 September 2023.

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)
Mid-Tier
75th
> 31
Median
50th
46
Low-Tier
25th
> 111
18th
5
191 +/- 2
10th
4
480 +/- 2
6th
4
516 +/- 13
2nd
4
557 +/- 2
OpenBenchmarking.orgDistribution Of Public Results - Input: Carbon Nanotube103 Results Range From 19 To 559 Seconds194265881111341571802032262492722953183413643874104334564795025255485711020304050

Based on OpenBenchmarking.org data, the selected test / test configuration (GPAW 23.6 - Input: Carbon Nanotube) has an average run-time of 3 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: Carbon NanotubeRun-Time3691215Min: 1 / Avg: 2.66 / Max: 7

Based on public OpenBenchmarking.org results, the selected test / test configuration has an average standard deviation of 0.1%.

OpenBenchmarking.orgPercent, Fewer Is BetterAverage Deviation Between RunsInput: Carbon NanotubeDeviation246810Min: 0 / Avg: 0.05 / Max: 1

Notable Instruction Set Usage

Notable instruction set extensions supported by this test, based on an automatic analysis by the Phoronix Test Suite / OpenBenchmarking.org analytics engine.

Instruction Set
Support
Instructions Detected
SSE2 (SSE2)
Used by default on supported hardware.
 
MOVDQA MOVDQU PUNPCKLQDQ PADDQ CVTSS2SD UCOMISD CVTSD2SS MOVD CVTSI2SD ADDSD MULSD XORPD COMISD DIVSD SUBSD CVTTSD2SI MOVAPD SHUFPD ANDPD UNPCKLPD MULPD UNPCKHPD SUBPD ADDPD PUNPCKHQDQ PSUBQ PSHUFD PSRLDQ ORPD SQRTSD ANDNPD CMPNLESD MINSD MAXSD MOVMSKPD MOVUPD CMPLTSD DIVPD
Last automated analysis: 24 June 2023

This test profile binary relies on the shared libraries libm.so.6, libexpat.so.1, libz.so.1, libc.so.6.

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-V1

Recent Test Results

OpenBenchmarking.org Results Compare

5 Systems - 87 Benchmark Results

ARMv8 Neoverse-N1 - Amazon EC2 c6g.16xlarge - Amazon Device 0200

Ubuntu 22.04 - 5.19.0-1025-aws - GCC 11.3.0

2 Systems - 150 Benchmark Results

2 x Intel Xeon Platinum 8380 - Intel M50CYP2SB2U - Intel Ice Lake IEH

Ubuntu 22.10 - 6.2.0-rc5-phx-dodt - GNOME Shell 43.0

1 System - 139 Benchmark Results

2 x AMD EPYC 9654 96-Core - HPE ProLiant DL385 Gen11 - AMD Device 14a4

Ubuntu 22.04 - 5.19.0-50-generic - GNOME Shell 42.9

1 System - 139 Benchmark Results

2 x AMD EPYC 9654 96-Core - HPE ProLiant DL385 Gen11 - AMD Device 14a4

Ubuntu 22.04 - 5.19.0-50-generic - GNOME Shell 42.9

1 System - 250 Benchmark Results

AMD EPYC 9684X 96-Core - AMD Titanite_4G - AMD Device 14a4

Ubuntu 22.04 - 5.19.0-41-generic - GNOME Shell 42.5

1 System - 1 Benchmark Result

AMD EPYC 9254 24-Core - Supermicro H13SSL-N v1.01 - AMD Device 14a4

Ubuntu 22.04 - 4.18.0-425.19.2.el8_7.x86_64 - Xfce 4.16

1 System - 1 Benchmark Result

2 x AMD EPYC 7473X 24-Core - ASUS KMPP-D32 - AMD Starship

Ubuntu 22.04 - 4.18.0-425.3.1.el8.x86_64 - Xfce 4.16

2 Systems - 115 Benchmark Results

Intel Core i7-1185G7 - Dell 0DXP1F - Intel Tiger Lake-LP

Ubuntu 22.04 - 5.19.0-40-generic - GNOME Shell 42.2

2 Systems - 115 Benchmark Results

Intel Core i7-1185G7 - Dell 0DXP1F - Intel Tiger Lake-LP

Ubuntu 22.04 - 5.19.0-40-generic - GNOME Shell 42.2

3 Systems - 153 Benchmark Results

AMD Ryzen 5 5500U - NB01 NL5xNU - AMD Renoir

Tuxedo 22.04 - 6.0.0-1010-oem - KDE Plasma 5.26.5

1 System - 88 Benchmark Results

2 x AMD EPYC 9654 96-Core - AMD Titanite_4G - AMD Device 14a4

Ubuntu 23.04 - 6.2.0-23-generic - GNOME Shell 44.0

3 Systems - 143 Benchmark Results

Intel Core i9-10980XE - ASRock X299 Steel Legend - Intel Sky Lake-E DMI3 Registers

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

2 Systems - 234 Benchmark Results

AMD Ryzen Threadripper 3970X 32-Core - ASUS ROG ZENITH II EXTREME - AMD Starship

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

2 Systems - 234 Benchmark Results

AMD Ryzen Threadripper 3970X 32-Core - ASUS ROG ZENITH II EXTREME - AMD Starship

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

3 Systems - 91 Benchmark Results

ARMv8 Neoverse-V1 - Amazon EC2 c7g.16xlarge - Amazon Device 0200

Ubuntu 22.04 - 5.19.0-1025-aws - GCC 11.3.0

Most Popular Test Results

OpenBenchmarking.org Results Compare

2 Systems - 115 Benchmark Results

2 x Intel Xeon Platinum 8490H - Quanta Cloud S6Q-MB-MPS - Intel Device 1bce

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

2 Systems - 91 Benchmark Results

ARMv8 Neoverse-V1 - Amazon EC2 m7g.16xlarge - Amazon Device 0200

Ubuntu 22.04 - 5.19.0-1025-aws - GCC 11.3.0

3 Systems - 91 Benchmark Results

ARMv8 Neoverse-N1 - Amazon EC2 c6g.16xlarge - Amazon Device 0200

Ubuntu 22.04 - 5.19.0-1025-aws - GCC 11.3.0

2 Systems - 90 Benchmark Results

Intel Core i7-1280P - MSI MS-14C6 - Intel Alder Lake PCH

Pop 22.04 - 6.2.6-76060206-generic - GNOME Shell 42.5

2 Systems - 234 Benchmark Results

AMD Ryzen Threadripper 3970X 32-Core - ASUS ROG ZENITH II EXTREME - AMD Starship

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

2 Systems - 115 Benchmark Results

Intel Core i7-1185G7 - Dell 0DXP1F - Intel Tiger Lake-LP

Ubuntu 22.04 - 5.19.0-40-generic - GNOME Shell 42.2

2 Systems - 115 Benchmark Results

Intel Core i7-1185G7 - Dell 0DXP1F - Intel Tiger Lake-LP

Ubuntu 22.04 - 5.19.0-40-generic - GNOME Shell 42.2

3 Systems - 42 Benchmark Results

AMD Ryzen 9 7950X 16-Core - ASUS ROG STRIX X670E-E GAMING WIFI - AMD Device 14d8

Ubuntu 23.04 - 6.2.0-20-generic - GNOME Shell 44.1

3 Systems - 42 Benchmark Results

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

Ubuntu 23.04 - 6.2.0-20-generic - GNOME Shell 44.0

2 Systems - 234 Benchmark Results

AMD Ryzen Threadripper 3970X 32-Core - ASUS ROG ZENITH II EXTREME - AMD Starship

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

4 Systems - 42 Benchmark Results

Intel Core i9-13900K - ASUS PRIME Z790-P WIFI - Intel Device 7a27

Ubuntu 23.04 - 6.2.0-20-generic - GNOME Shell 44.0

3 Systems - 153 Benchmark Results

AMD Ryzen 5 5500U - NB01 NL5xNU - AMD Renoir

Tuxedo 22.04 - 6.0.0-1010-oem - KDE Plasma 5.26.5

2 Systems - 115 Benchmark Results

2 x Intel Xeon Platinum 8490H - Quanta Cloud S6Q-MB-MPS - Intel Device 1bce

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

2 Systems - 90 Benchmark Results

Intel Core i7-1280P - MSI MS-14C6 - Intel Alder Lake PCH

Pop 22.04 - 6.2.6-76060206-generic - GNOME Shell 42.5

3 Systems - 143 Benchmark Results

Intel Core i9-10980XE - ASRock X299 Steel Legend - Intel Sky Lake-E DMI3 Registers

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

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