CP2K Molecular Dynamics

CP2K is an open-source molecular dynamics software package focused on quantum chemistry and solid-state physics. This test profile currently makes use of the OpenMP implementation and using the Fayalite-FIST molecular dynamics run and measures the total time to complete.

To run this test with the Phoronix Test Suite, the basic command is: phoronix-test-suite benchmark cp2k.

Project Site

cp2k.org

Test Created

15 June 2019

Last Updated

10 January 2021

Test Maintainer

Michael Larabel

Test Type

Processor

Average Install Time

9 Seconds

Average Run Time

18 Minutes, 38 Seconds

Accolades

10k+ Downloads + Recently Updated Test Profile

Supported Platforms

Supported Architectures

x86_64

Public Result UploadsReported Installs*Test Completions*OpenBenchmarking.orgEventsCP2K Molecular Dynamics Popularity Statisticspts/cp2k2019.062019.072019.082019.092019.102019.112019.122020.012020.022020.032020.042020.052020.062020.072020.082020.092020.102020.112020.122021.0130060090012001500
* 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 Mon, 18 Jan 2021 16:22:52 GMT.

Revision History

pts/cp2k-1.1.0   [View Source]   Sun, 10 Jan 2021 16:08:21 GMT
Update against upstream cp2k 8.1.

pts/cp2k-1.0.0   [View Source]   Sat, 15 Jun 2019 10:14:18 GMT
Initial commit of P2K molecular dynamics software package.

Suites Using This Test

Server CPU Tests

Molecular Dynamics

Scientific Computing

HPC - High Performance Computing


Performance Metrics

Analyze Test Configuration:

CP2K Molecular Dynamics 8.1

Fayalite-FIST Data

OpenBenchmarking.org metrics for this test profile configuration based on 126 public results since 10 January 2021 with the latest data as of 18 January 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)
92nd
4
930 +/- 4
87th
3
989 +/- 4
77th
3
1004 +/- 1
Mid-Tier
75th
> 1006
65th
3
1048 +/- 3
64th
3
1050 +/- 4
60th
4
1090 +/- 7
58th
3
1114 +/- 4
56th
3
1133 +/- 3
54th
3
1158 +/- 3
51st
4
1185 +/- 3
Median
50th
1186
48th
3
1225 +/- 4
45th
4
1251 +/- 3
39th
4
1264 +/- 10
37th
3
1309 +/- 5
35th
3
1334 +/- 10
31st
4
1350 +/- 8
Low-Tier
25th
> 1381
24th
5
1381 +/- 5
23rd
4
1444 +/- 161
22nd
3
1487 +/- 1
19th
3
1566 +/- 35
18th
4
1590 +/- 26
13th
3
1663 +/- 4
12th
4
1664 +/- 2
8th
3
1669 +/- 3
4th
4
1693 +/- 3
2nd
3
2582 +/- 5
OpenBenchmarking.orgDistribution Of Public Results - Fayalite-FIST Data126 Results Range From 718 To 2587 Seconds71876180484789093397610191062110511481191123412771320136314061449149215351578162116641707175017931836187919221965200820512094213721802223226623092352239524382481252425672610510152025

Based on OpenBenchmarking.org data, the selected test / test configuration (CP2K Molecular Dynamics 8.1 - Fayalite-FIST Data) has an average run-time of 21 minutes. By default this test profile is set to run at least 1 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 BenchmarkFayalite-FIST DataRun-Time612182430Min: 12 / Avg: 20.27 / Max: 28

Recent Test Results

OpenBenchmarking.org Results Compare

4 Systems - 30 Benchmark Results

AMD Ryzen 3 3300X 4-Core - MSI B350M GAMING PRO - AMD Starship

Ubuntu 20.04 - 5.9.0-rc5-14sep-patch - GNOME Shell 3.36.4

5 Systems - 47 Benchmark Results

Intel Xeon E5-2609 v4 - MSI X99A RAIDER - Intel Xeon E7 v4

Ubuntu 20.04 - 5.9.0-050900rc6daily20200926-generic - GNOME Shell 3.36.2

2 Systems - 17 Benchmark Results

2 x Intel Celeron J3455 - Intel 440BX - Intel 440BX

Ubuntu 18.04 - 4.15.0-130-generic - GCC 7.5.0

3 Systems - 31 Benchmark Results

Intel Core i7-9750H - Notebook P95_96_97Ex Rx - Intel Cannon Lake PCH

Ubuntu 20.04 - 5.7.0-999-generic - GNOME Shell 3.36.4

4 Systems - 24 Benchmark Results

Intel Core i3-8100 - ASRock Z370M-ITX/ac - Intel 8th Gen Core 4-core Desktop

Ubuntu 20.04 - 5.9.0-050900rc1daily20200819-generic - GNOME Shell 3.36.4

1 System - 1 Benchmark Result

AMD Ryzen 9 5900X 12-Core - ASRock B550M Pro4 - AMD Starship

Clear Linux OS 34170 - 5.10.7-1014.native - GNOME Shell 3.38.2

4 Systems - 91 Benchmark Results

AMD Ryzen 5 5600X 6-Core - ASUS TUF GAMING B550M-PLUS - AMD Starship

Ubuntu 20.10 - 5.10.4-051004-generic - GNOME Shell 3.38.1

4 Systems - 24 Benchmark Results

Intel Core i5-8400 - MSI Z370M MORTAR - Intel 8th Gen Core

Ubuntu 20.04 - 5.9.0-050900rc7daily20200929-generic - GNOME Shell 3.36.4

4 Systems - 104 Benchmark Results

AMD Ryzen 5 2400G - MSI B350M GAMING PRO - AMD Raven

Ubuntu 19.10 - 5.3.0-64-generic - GNOME Shell 3.34.1

4 Systems - 22 Benchmark Results

AMD Ryzen 7 3700X 8-Core - Gigabyte A320M-S2H-CF - AMD Starship

Ubuntu 20.04 - 5.8.1-050801-generic - GNOME Shell 3.36.4

3 Systems - 36 Benchmark Results

Intel Core i5-6500 - Gigabyte Z170M-D3H-CF - Intel Xeon E3-1200 v5

Ubuntu 20.04 - 5.9.0-050900rc7daily20200929-generic - GNOME Shell 3.36.4

4 Systems - 22 Benchmark Results

AMD Ryzen Threadripper 2950X 16-Core - MSI MEG X399 CREATION - AMD 17h

Debian 10 - 5.8.1-050801-generic - GNOME Shell 3.30.2

Most Popular Test Results

OpenBenchmarking.org Results Compare

4 Systems - 30 Benchmark Results

AMD Ryzen 3 3300X 4-Core - MSI B350M GAMING PRO - AMD Starship

Ubuntu 20.04 - 5.9.0-rc5-14sep-patch - GNOME Shell 3.36.4

5 Systems - 47 Benchmark Results

Intel Xeon E5-2609 v4 - MSI X99A RAIDER - Intel Xeon E7 v4

Ubuntu 20.04 - 5.9.0-050900rc6daily20200926-generic - GNOME Shell 3.36.2

3 Systems - 20 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 - 16 Benchmark Results

Intel Xeon E3-1280 v5 - MSI Z170A SLI PLUS - Intel Xeon E3-1200 v5

Ubuntu 20.04 - 5.9.0-050900rc2daily20200826-generic - GNOME Shell 3.36.4

3 Systems - 13 Benchmark Results

AMD Ryzen 9 5900X 12-Core - ASUS ROG CROSSHAIR VIII HERO - AMD Starship

Ubuntu 20.10 - 5.11.0-rc2-phx - GNOME Shell 3.38.1

4 Systems - 19 Benchmark Results

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

Ubuntu 20.10 - 5.11.0-rc1-phx - GNOME Shell 3.38.1

4 Systems - 91 Benchmark Results

AMD Ryzen 5 5600X 6-Core - ASUS TUF GAMING B550M-PLUS - AMD Starship

Ubuntu 20.10 - 5.10.4-051004-generic - GNOME Shell 3.38.1

4 Systems - 22 Benchmark Results

AMD Ryzen 7 3700X 8-Core - Gigabyte A320M-S2H-CF - AMD Starship

Ubuntu 20.04 - 5.8.1-050801-generic - GNOME Shell 3.36.4

4 Systems - 24 Benchmark Results

Intel Core i5-8400 - MSI Z370M MORTAR - Intel 8th Gen Core

Ubuntu 20.04 - 5.9.0-050900rc7daily20200929-generic - GNOME Shell 3.36.4

4 Systems - 22 Benchmark Results

AMD Ryzen Threadripper 2950X 16-Core - MSI MEG X399 CREATION - AMD 17h

Debian 10 - 5.8.1-050801-generic - GNOME Shell 3.30.2

4 Systems - 61 Benchmark Results

Intel Core i9-7960X - MSI X299 SLI PLUS - Intel Sky Lake-E DMI3 Registers

Ubuntu 20.04 - 5.4.0-58-generic - X Server 1.20.8

3 Systems - 36 Benchmark Results

Intel Core i5-6500 - Gigabyte Z170M-D3H-CF - Intel Xeon E3-1200 v5

Ubuntu 20.04 - 5.9.0-050900rc7daily20200929-generic - GNOME Shell 3.36.4

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