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

Last Updated

19 September 2020

Test Maintainer

Michael Larabel 

Test Type

System

Average Install Time

46 Seconds

Average Run Time

24 Minutes, 56 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/gpaw2020.092020.102020.112020.122021.012021.022021.032021.0450100150200250
* 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, 10 Apr 2021 16:22:45 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 332 public results since 19 September 2020 with the latest data as of 24 March 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)
Ampere Altra ARMv8 Neoverse-N1 160-Core
99th
5
49 +/- 2
2 x AMD EPYC 7763 64-Core
98th
5
50
2 x AMD EPYC 7742 64-Core
97th
5
51
2 x AMD EPYC 7713 64-Core
95th
5
56
2 x AMD EPYC 7F72 24-Core
91st
12
60
2 x Intel Xeon Platinum 8280
91st
9
64
2 x AMD EPYC 7F52 16-Core
88th
3
66
2 x AMD EPYC 75F3 32-Core
86th
5
67 +/- 1
AMD EPYC 7662 64-Core
86th
5
78
AMD EPYC 7742 64-Core
86th
5
78
AMD EPYC 7642 48-Core
82nd
5
80 +/- 1
AMD EPYC 7702 64-Core
82nd
5
81
AMD EPYC 7763 64-Core
79th
3
84 +/- 1
2 x AMD EPYC 7601 32-Core
78th
6
86 +/- 2
AMD EPYC 7552 48-Core
76th
5
87
Mid-Tier
75th
> 91
AMD EPYC 7713 64-Core
75th
3
92 +/- 1
AMD EPYC 7532 32-Core
75th
5
93
2 x Intel Xeon Gold 5220R
72nd
7
99 +/- 3
AMD EPYC 75F3 32-Core
72nd
3
101 +/- 1
AMD EPYC 7542 32-Core
69th
4
103
AMD EPYC 7F72 24-Core
69th
3
103 +/- 3
AMD EPYC 7502P 32-Core
67th
5
106
Intel Xeon Gold 6258R
66th
3
107
Intel Xeon Platinum 8280
65th
3
108 +/- 1
AMD Ryzen Threadripper 3990X 64-Core
64th
5
110
2 x AMD EPYC 7272 12-Core
62nd
5
113 +/- 1
AMD EPYC 7402P 24-Core
59th
5
117 +/- 1
AMD EPYC 7302P 16-Core
58th
5
139
AMD EPYC 7601 32-Core
56th
4
146 +/- 3
AMD Ryzen Threadripper 3960X 24-Core
55th
4
150
Intel Xeon Gold 5220R
54th
3
171
Intel Core i9-7980XE
51st
3
178
AMD EPYC 7282 16-Core
51st
5
179 +/- 1
Median
50th
181
AMD EPYC 7F32 8-Core
48th
9
202 +/- 2
AMD EPYC 7272 12-Core
46th
5
206 +/- 1
AMD Ryzen Threadripper 2970WX 24-Core
44th
3
222 +/- 7
AMD Ryzen Threadripper 2950X 16-Core
44th
3
228 +/- 1
AMD EPYC 7551 32-Core
43rd
3
245 +/- 1
Intel Core i7-7900X
41st
3
250
AMD EPYC 7232P 8-Core
40th
5
272 +/- 1
Intel Core i9-9900KS
38th
3
309
AMD Ryzen 9 3900X 12-Core
37th
4
311 +/- 1
AMD Ryzen 9 3900XT 12-Core
36th
6
313 +/- 9
AMD Ryzen 9 3950X 16-Core
35th
4
316 +/- 2
AMD Ryzen 9 5950X 16-Core
32nd
10
327 +/- 1
AMD Ryzen 9 5900X 12-Core
29th
7
339 +/- 24
Intel Xeon E5-2687W v3
28th
3
363 +/- 38
AMD Ryzen 7 3800XT 8-Core
28th
6
374 +/- 16
Low-Tier
25th
> 390
Intel Core i7-8700K
25th
3
390
AMD Ryzen 5 3600XT 6-Core
25th
3
398
Intel Core i7-6800K
22nd
3
436
Intel Core i7-9750H
19th
3
471 +/- 2
AMD Ryzen 7 2700X Eight-Core
19th
3
472 +/- 2
AMD Ryzen 7 2700 Eight-Core
18th
3
474 +/- 4
Intel Core i7-7700K
16th
3
486 +/- 1
Intel Core i5-9400F
16th
3
512 +/- 3
AMD Ryzen 7 1700 Eight-Core
15th
3
517 +/- 2
Intel Xeon E5-2609 v4
14th
3
535
Intel Xeon E3-1275 v6
13th
3
544 +/- 1
Intel Core i5-10600K
12th
4
575 +/- 1
Intel Xeon E3-1245 v5
10th
3
599 +/- 3
Intel Xeon E3-1280 v5
10th
3
603 +/- 1
Intel Core i7-1065G7
7th
3
716 +/- 1
AMD Ryzen 5 3400G
6th
3
737 +/- 7
Intel Core i7-4790K
6th
3
794 +/- 70
Intel Core i7-6700HQ
6th
3
802 +/- 1
AMD Ryzen 5 4500U
3rd
3
868 +/- 3
Intel Core i3-10100
2nd
3
993
OpenBenchmarking.orgDistribution Of Public Results - Input: Carbon Nanotube332 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: 13.01 / 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 Nanotube4681216243248641282.835.668.4911.3214.15

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

26 Systems - 438 Benchmark Results

AMD EPYC 7552 48-Core - ASRockRack EPYCD8 - AMD Starship

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

Intel Xeon Gold 5220R - GIGABYTE MD61-SC2-00 v01000100 - Intel Sky Lake-E DMI3 Registers

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

24 Systems - 307 Benchmark Results

2 x AMD EPYC 7601 32-Core - Dell 02MJ3T - AMD 17h

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 - 5.11.0-051100rc4daily20210122-generic - 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

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

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

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

Ubuntu 20.10 - 5.8.0-20-generic - GNOME Shell 3.38.0

3 Systems - 131 Benchmark Results

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

Ubuntu 20.04 - 5.4.0-45-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 - 5.11.0-051100rc4daily20210122-generic - GNOME Shell 3.38.1

3 Systems - 197 Benchmark Results

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

Ubuntu 19.10 - 5.8.14-050814-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 - 5.9.0-050900rc7daily20201003-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
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