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 January 2022

Test Maintainer

Michael Larabel 

Test Type

System

Average Install Time

50 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

5k+ Downloads

Supported Platforms


Public Result Uploads *Reported Installs **Reported Test Completions **Test Profile Page Views ***OpenBenchmarking.orgEventsGPAW Popularity Statisticspts/gpaw2020.092020.102020.112020.122021.012021.022021.032021.042021.052021.062021.072021.082021.092021.102021.112021.122022.012022.022022.032022.042022.052022.062022.072022.082022.096001200180024003000
* 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 29 September 2022.

Revision History

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 22.1

Input: Carbon Nanotube

OpenBenchmarking.org metrics for this test profile configuration based on 485 public results since 18 January 2022 with the latest data as of 27 September 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)
Mid-Tier
75th
> 63
69th
16
71 +/- 6
66th
10
77 +/- 8
Median
50th
153
48th
4
180 +/- 3
46th
3
194 +/- 3
44th
4
199 +/- 2
39th
24
226 +/- 29
37th
4
255 +/- 2
32nd
3
292 +/- 1
Low-Tier
25th
> 307
22nd
3
324 +/- 1
20th
3
347 +/- 1
19th
4
360 +/- 1
16th
3
393 +/- 1
13th
4
471 +/- 42
12th
4
479 +/- 1
9th
4
538 +/- 4
8th
3
569 +/- 13
7th
3
615 +/- 3
6th
3
650 +/- 1
6th
3
737 +/- 17
4th
5
847 +/- 25
OpenBenchmarking.orgDistribution Of Public Results - Input: Carbon Nanotube442 Results Range From 37 To 2245 Seconds37841311782252723193664134605075546016486957427898368839309771024107111181165121212591306135314001447149415411588163516821729177618231870191719642011205821052152219922464080120160200

Based on OpenBenchmarking.org data, the selected test / test configuration (GPAW 22.1 - Input: Carbon Nanotube) has an average run-time of 12 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-Time1020304050Min: 2 / Avg: 11.04 / Max: 49

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: 0.14 / Max: 3

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 BaseGPAW CPU Core ScalingInput: Carbon Nanotube4681216326412848121620

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 MOVAPD PUNPCKHQDQ PSUBQ COMISD DIVSD SUBSD CVTTSD2SI SHUFPD ANDPD UNPCKLPD MULPD UNPCKHPD SUBPD ADDPD PSHUFD PSRLDQ ORPD SQRTSD ANDNPD CMPNLESD MOVMSKPD MAXSD CMPLTSD DIVPD MINSD MOVUPD
Last automated analysis: 18 January 2022

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 Cortex-A72, ARMv8 Neoverse-N1, ARMv8 Neoverse-V1, Ampere ARMv8 Neoverse-N1 160-Core, Ampere ARMv8 Neoverse-N1 256-Core