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

58 Seconds

Average Run Time

24 Minutes, 45 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/gpaw2020.092020.102020.112020.122021.012021.022021.032021.042021.052021.062021.072021.082021.092004006008001000
* 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 22 September 2021.

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

HPC - High Performance Computing

MPI Benchmarks

Quantum Mechanics


Performance Metrics

Analyze Test Configuration:

GPAW 20.1

Input: Carbon Nanotube

OpenBenchmarking.org metrics for this test profile configuration based on 340 public results since 19 September 2020 with the latest data as of 13 July 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
# Compatible 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
6
55
2 x AMD EPYC 7F72 24-Core
91st
12
60
2 x Intel Xeon Platinum 8280
91st
10
64
2 x AMD EPYC 7F52 16-Core
87th
3
66
2 x AMD EPYC 75F3 32-Core
86th
5
67 +/- 1
AMD EPYC 7662 64-Core
85th
5
78
AMD EPYC 7742 64-Core
85th
5
78
AMD EPYC 7642 48-Core
81st
5
80 +/- 1
AMD EPYC 7702 64-Core
81st
5
81
AMD EPYC 7763 64-Core
78th
5
84 +/- 1
2 x AMD EPYC 7601 32-Core
77th
6
86 +/- 2
Mid-Tier
75th
> 87
AMD EPYC 7552 48-Core
75th
5
87
AMD EPYC 7713 64-Core
74th
4
92 +/- 1
AMD EPYC 7532 32-Core
73rd
5
93
2 x Intel Xeon Gold 5220R
71st
7
99 +/- 3
AMD EPYC 75F3 32-Core
71st
3
101 +/- 1
AMD EPYC 7542 32-Core
68th
4
103
AMD EPYC 7F72 24-Core
68th
3
103 +/- 3
AMD EPYC 7502P 32-Core
66th
5
106
Intel Xeon Gold 6258R
65th
3
107
Intel Xeon Platinum 8280
64th
3
108 +/- 1
AMD Ryzen Threadripper 3990X 64-Core
63rd
5
110
2 x AMD EPYC 7272 12-Core
61st
5
113 +/- 1
AMD EPYC 7402P 24-Core
57th
5
117 +/- 1
AMD EPYC 7302P 16-Core
57th
5
139
AMD EPYC 7601 32-Core
54th
4
146 +/- 3
AMD Ryzen Threadripper 3960X 24-Core
53rd
4
150
Intel Xeon Gold 5220R
52nd
3
171
Median
50th
178
Intel Core i9-7980XE
49th
3
178
AMD EPYC 7282 16-Core
49th
5
179 +/- 1
AMD EPYC 7F32 8-Core
47th
9
202 +/- 2
AMD EPYC 7272 12-Core
45th
5
206 +/- 1
AMD Ryzen Threadripper 2970WX 24-Core
43rd
3
222 +/- 7
AMD Ryzen Threadripper 2950X 16-Core
43rd
3
228 +/- 1
AMD EPYC 7551 32-Core
42nd
3
245 +/- 1
Intel Core i7-7900X
41st
3
250
AMD EPYC 7232P 8-Core
39th
5
272 +/- 1
Intel Core i9-9900KS
38th
3
309
AMD Ryzen 9 3900X 12-Core
36th
4
311 +/- 1
AMD Ryzen 9 3900XT 12-Core
35th
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
28th
7
339 +/- 24
Intel Xeon E5-2687W v3
27th
3
363 +/- 38
AMD Ryzen 7 3800XT 8-Core
27th
6
374 +/- 16
Low-Tier
25th
> 390
Intel Core i7-8700K
25th
3
390
AMD Ryzen 5 3600XT 6-Core
24th
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
15th
3
512 +/- 3
AMD Ryzen 7 1700 Eight-Core
14th
3
517 +/- 2
Intel Xeon E5-2609 v4
13th
3
535
Intel Xeon E3-1275 v6
12th
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
9th
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 Nanotube340 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: 12.8 / 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: 0.11 / 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 - 31 Benchmark Results

ARMv8 Neoverse-N1 - GIGABYTE MP32-AR0-00 v01000100 - Ampere Computing LLC Device e100

Ubuntu 20.04 - 5.4.0-77-generic - GCC 9.3.0

7 Systems - 102 Benchmark Results

AMD EPYC 7543 32-Core - TYAN S8036GM2NE-LE - AMD Starship

Debian 11 - 5.10.0-7-amd64 - GNOME Shell 3.38.4

6 Systems - 102 Benchmark Results

AMD EPYC 7543 32-Core - TYAN S8036GM2NE-LE - AMD Starship

CentOS Stream 8 - 4.18.0-310.el8.x86_64 - GNOME Shell 3.32.2

5 Systems - 102 Benchmark Results

AMD EPYC 7543 32-Core - TYAN S8036GM2NE-LE - AMD Starship

CentOS Stream 8 - 4.18.0-310.el8.x86_64 - GNOME Shell 3.32.2

4 Systems - 102 Benchmark Results

AMD EPYC 7543 32-Core - TYAN S8036GM2NE-LE - AMD Starship

Ubuntu 20.04 - 5.8.0-55-generic - GNOME Shell 3.36.4

3 Systems - 102 Benchmark Results

AMD EPYC 7543 32-Core - TYAN S8036GM2NE-LE - AMD Starship

Debian 10 - 4.19.0-17-amd64 - GNOME Shell 3.30.2

2 Systems - 102 Benchmark Results

AMD EPYC 7543 32-Core - TYAN S8036GM2NE-LE - AMD Starship

Ubuntu 20.04 - 5.8.0-55-generic - GNOME Shell 3.36.4

1 System - 102 Benchmark Results

AMD EPYC 7543 32-Core - TYAN S8036GM2NE-LE - AMD Starship

Ubuntu 20.04 - 5.8.0-55-generic - GNOME Shell 3.36.4

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

AMD EPYC 7F52 16-Core - Supermicro H11DSi-NT v2.00 - AMD Starship

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

25 Systems - 438 Benchmark Results

AMD EPYC 7642 48-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

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

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

24 Systems - 307 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 - 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

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

2 Systems - 297 Benchmark Results

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

Pop 20.10 - 5.8.0-7625-generic - GNOME Shell 3.38.1

26 Systems - 438 Benchmark Results

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

Ubuntu 20.04 - 5.11.0-051100rc6daily20210201-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-rc4-max-boost-inv-patch - GNOME Shell 3.38.1

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 - 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 - 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 - 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

3 Systems - 197 Benchmark Results

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

Ubuntu 19.10 - 5.5.0-rc2-patched - GNOME Shell 3.34.1
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