CP2K Molecular Dynamics Benchmark - OpenBenchmarking.org

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.

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.

Performance Metrics

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)

AMD Ryzen 5 5600X 6-Core

100th

729 ^{+/- 8}

AMD Ryzen 9 5900X 12-Core

96th

779 ^{+/- 14}

Intel Core i9-10900K

92nd

930 ^{+/- 4}

AMD Ryzen 7 3800XT 8-Core

89th

964 ^{+/- 4}

Intel Core i9-9900KS

87th

989 ^{+/- 4}

AMD Ryzen 3 3300X 4-Core

84th

997 ^{+/- 2}

AMD Ryzen 9 3950X 16-Core

82nd

999 ^{+/- 1}

AMD Ryzen 9 3900XT 12-Core

77th

1004 ^{+/- 2}

Intel Core i5-10600K

77th

1004 ^{+/- 1}

Mid-Tier

75th

> 1006

AMD Ryzen 7 3700X 8-Core

72nd

1017

AMD Ryzen 9 3900X 12-Core

70th

1044 ^{+/- 3}

Intel Core i7-8700K

65th

1048 ^{+/- 3}

AMD EPYC 7F52 16-Core

64th

1050 ^{+/- 4}

Intel Xeon E-2288G

60th

1090 ^{+/- 7}

AMD Ryzen 5 4500U

58th

1114 ^{+/- 4}

Intel Xeon E3-1275 v6

56th

1133 ^{+/- 3}

Intel Core i5-9400F

54th

1158 ^{+/- 3}

Intel Core i5-8400

51st

1185 ^{+/- 3}

Median

50th

1186

Intel Xeon E3-1280 v5

48th

1225 ^{+/- 4}

Intel Core i3-8100

45th

1251 ^{+/- 3}

Intel Core i9-7960X

39th

1264 ^{+/- 10}

Intel Core i7-9750H

37th

1309 ^{+/- 5}

Intel Xeon Gold 6226R

35th

1334 ^{+/- 10}

AMD Ryzen 5 2400G

31st

1350 ^{+/- 8}

Low-Tier

25th

> 1381

Intel Core i7-1165G7

24th

1381 ^{+/- 5}

Intel Core i5-6500

23rd

1444 ^{+/- 161}

Intel Core i7-8550U

22nd

1487 ^{+/- 1}

Intel Core i7-8565U

19th

1566 ^{+/- 35}

Intel Core i7-1065G7

18th

1590 ^{+/- 26}

Intel Xeon Silver 4216

13th

1663 ^{+/- 4}

Intel Core i7-10700T

12th

1664 ^{+/- 2}

Intel Core i9-10885H

8th

1669 ^{+/- 3}

AMD Ryzen 3 3200U

4th

1693 ^{+/- 3}

Intel Xeon E5-2609 v4

2nd

2582 ^{+/- 5}

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.

3300X Ne 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
xeon-broadwell-2021 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
os bench 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
9750h sat 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
8100 Sat 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
cp2k-default 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
5600X New 2021 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
8400 2021 Mew 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
2400G 2021 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
3700X 2021 new 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
6500 2921 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
tr-2950x-2021 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

3300X Ne 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
xeon-broadwell-2021 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
10600K 2021 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
1280 v5 Monday 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
5900X update monday 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
3900XT monday 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
5600X New 2021 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
3700X 2021 new 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
8400 2021 Mew 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
tr-2950x-2021 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
Core i9 7960X 2021 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
6500 2921 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

CP2K Molecular Dynamics

Project Site

Test Created

Last Updated

Test Maintainer

Test Type

Average Install Time

Average Run Time

Accolades

Supported Platforms

Supported Architectures

Revision History

Suites Using This Test

Performance Metrics

CP2K Molecular Dynamics 8.1

Fayalite-FIST Data

Recent Test Results

Most Popular Test Results

User Comments