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

Test Created

19 September 2020

Test Maintainer

Michael Larabel 

Test Type

System

Average Install Time

49 Seconds

Average Run Time

24 Minutes, 34 Seconds

Test Dependencies

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

Supported Platforms


Public Result UploadsReported Installs*Test Completions*OpenBenchmarking.orgEventsGPAW Popularity Statisticspts/gpaw2020.092020.102020.112020.122021.012021.022021.032021.042021.0550100150200250
* 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 Sat, 08 May 2021 07:51:18 GMT.

Revision History

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

Suites Using This Test

Scientific Computing

MPI Benchmarks

HPC - High Performance Computing

Quantum Mechanics


Performance Metrics

Analyze Test Configuration:

GPAW 20.1

Input: Carbon Nanotube

OpenBenchmarking.org metrics for this test profile configuration based on 338 public results since 19 September 2020 with the latest data as of 27 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)
Mid-Tier
75th
> 87
70th
3
101 +/- 1
68th
3
103 +/- 3
55th
4
146 +/- 3
Median
50th
178
50th
5
179 +/- 1
48th
9
202 +/- 2
45th
5
206 +/- 1
42nd
3
245 +/- 1
39th
5
272 +/- 1
27th
3
363 +/- 38
Low-Tier
25th
> 390
19th
3
471 +/- 2
16th
3
486 +/- 1
15th
3
512 +/- 3
12th
3
544 +/- 1
12th
4
575 +/- 1
10th
3
599 +/- 3
6th
3
737 +/- 7
6th
3
794 +/- 70
3rd
3
868 +/- 3
OpenBenchmarking.orgDistribution Of Public Results - Input: Carbon Nanotube338 Results Range From 47 To 7319 Seconds47193339485631777923106912151361150716531799194520912237238325292675282129673113325934053551369738433989413542814427457347194865501151575303544955955741588760336179632564716617676369097055720173474080120160200

Based on OpenBenchmarking.org data, the selected test / test configuration (GPAW 20.1 - Input: Carbon Nanotube) has an average run-time of 13 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-Time1326395265Min: 1 / Avg: 12.84 / Max: 67

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: 0.1 / 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 Nanotube468121624324864128246810

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 CVTSS2SD UCOMISD CVTSD2SS MULSD ADDSD CVTSI2SD MOVD PUNPCKHQDQ PSUBQ XORPD COMISD MOVAPD DIVSD SUBSD CVTTSD2SI SHUFPD UNPCKLPD ANDPD ORPD ANDNPD SUBPD ADDPD UNPCKHPD MULPD PADDQ PSRLDQ SQRTSD CMPNLESD MINSD MAXSD MOVMSKPD MOVUPD CMPLTSD DIVPD
Last automated analysis: 30 January 2021

This test profile binary relies on the shared libraries libpthread.so.0, libdl.so.2, libutil.so.1, libm.so.6, libexpat.so.1, libz.so.1, libc.so.6.

Recent Test Results

OpenBenchmarking.org Results Compare

1 System - 136 Benchmark Results

AMD EPYC 7763 64-Core - Supermicro H12SSL-i v1.01 - AMD Starship

Ubuntu 20.04 - 5.4.0-72-generic - GNOME Shell 3.36.7

26 Systems - 438 Benchmark Results

Intel Xeon Gold 6258R - GIGABYTE MD61-SC2-00 v01000100 - Intel Sky Lake-E DMI3 Registers

Ubuntu 20.04 - 5.11.0-051100rc6daily20210201-generic - GNOME Shell 3.36.4

25 Systems - 438 Benchmark Results

AMD EPYC 7542 32-Core - ASRockRack EPYCD8 - AMD Starship

Ubuntu 20.04 - 5.11.0-051100rc6daily20210201-generic - GNOME Shell 3.36.4

1 System - 38 Benchmark Results

Intel Core i7-5775C - ASUS Z97I-PLUS - Intel Broadwell-U DMI

Ubuntu 20.04 - 5.4.0-67-generic - OpenCL 2.0 beignet 1.3

24 Systems - 333 Benchmark Results

AMD EPYC 7742 64-Core - ASRockRack EPYCD8 - AMD Starship

Ubuntu 20.04 - 5.11.0-051100rc6daily20210201-generic - GNOME Shell 3.36.4

24 Systems - 307 Benchmark Results

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

Ubuntu 20.04 - 5.11.0-051100rc6daily20210201-generic - GNOME Shell 3.36.4

1 System - 20 Benchmark Results

2 x Intel Xeon E5645 - ASUS Z8P - Intel 5520 I

Ubuntu 20.04 - 5.8.0-44-generic - KDE Frameworks 5.68.0

1 System - 358 Benchmark Results

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

Ubuntu 20.04 - 5.11.0-051100-generic-64k - GNOME Shell 3.36.4

1 System - 241 Benchmark Results

AMD Ryzen 7 3700X 8-Core - ASRock X570 Phantom Gaming-ITX/TB3 - AMD Starship

Ubuntu 20.10 - 5.8.0-41-lowlatency - X Server 1.20.9

3 Systems - 376 Benchmark Results

2 x AMD EPYC 7F72 24-Core - Supermicro H11DSi-NT v2.00 - AMD Starship

Ubuntu 20.10 - 5.11.0-rc4-max-boost-inv-patch - GNOME Shell 3.38.1

2 Systems - 220 Benchmark Results

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

Ubuntu 20.10 - 5.11.0-rc4-max-boost-inv-patch - GNOME Shell 3.38.1

Most Popular Test Results

OpenBenchmarking.org Results Compare

2 Systems - 403 Benchmark Results

Intel Core i9-10900K - Gigabyte Z490 AORUS MASTER - Intel Comet Lake PCH

Ubuntu 20.10 - 5.8.0-22-generic - GNOME Shell 3.38.0

3 Systems - 406 Benchmark Results

Intel Core i9-10900K - Gigabyte Z490 AORUS MASTER - Intel Comet Lake PCH

Ubuntu 20.04 - 5.4.0-48-generic - GNOME Shell 3.36.4

3 Systems - 131 Benchmark Results

Intel Core i5-10600K - ASUS PRIME Z490M-PLUS - Intel Comet Lake PCH

Ubuntu 20.04 - 5.9.0-050900daily20201012-generic - GNOME Shell 3.36.4

3 Systems - 202 Benchmark Results

Intel Core i7-7700K - MSI Z270-A PRO - Intel Xeon E3-1200 v6

Ubuntu 20.04 - 5.4.0-28-generic - GNOME Shell 3.36.1

3 Systems - 100 Benchmark Results

AMD Ryzen Threadripper 3990X 64-Core - System76 Thelio Major - AMD Starship

Ubuntu 20.04 - 5.4.0-47-generic - GNOME Shell 3.36.4

3 Systems - 376 Benchmark Results

2 x AMD EPYC 7F72 24-Core - Supermicro H11DSi-NT v2.00 - AMD Starship

Ubuntu 20.10 - 5.10.9-051009-generic - GNOME Shell 3.38.1

26 Systems - 438 Benchmark Results

AMD EPYC 7742 64-Core - ASRockRack EPYCD8 - AMD Starship

Ubuntu 20.04 - 5.11.0-051100rc6daily20210201-generic - GNOME Shell 3.36.4

2 Systems - 297 Benchmark Results

AMD Ryzen Threadripper 3990X 64-Core - System76 Thelio Major - AMD Starship

Pop 20.04 - 5.4.0-7642-generic - GNOME Shell 3.36.4

3 Systems - 197 Benchmark Results

Intel Core i7-4790K - Gigabyte Z97-HD3P - Intel 4th Gen Core DRAM

Ubuntu 19.10 - 5.9.0-050900rc8daily20201009-generic - GNOME Shell 3.34.1

3 Systems - 138 Benchmark Results

Intel Xeon E3-1245 v5 - MSI C236A WORKSTATION - Intel Xeon E3-1200 v5

Ubuntu 20.04 - 5.4.0-37-generic - GNOME Shell 3.36.2

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