CP2K Molecular Dynamics

CP2K is an open-source molecular dynamics software package focused on quantum chemistry and solid-state physics.

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

9 April 2021

Test Maintainer

Michael Larabel

Test Type

Processor

Average Install Time

14 Seconds

Average Run Time

18 Minutes, 36 Seconds

Test Dependencies

OpenMPI

Accolades

10k+ Downloads + Recently Updated Test Profile

Supported Platforms

Supported Architectures

x86_64

* 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 06:18:17 GMT.

Revision History

pts/cp2k-1.2.0 [View Source] Fri, 09 Apr 2021 08:46:34 GMT
Update OMP handling, prep for allowing multiple input options.

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 250 public results since 10 January 2021 with the latest data as of 11 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)

AMD Ryzen 5 5600X 6-Core

100th

733 ^{+/- 9}

AMD Ryzen 9 5900X 12-Core

95th

770 ^{+/- 11}

AMD Ryzen 9 5950X 16-Core

91st

816 ^{+/- 36}

Intel Core i9-10900K

89th

930 ^{+/- 4}

AMD Ryzen 7 3800XT 8-Core

87th

964 ^{+/- 4}

Intel Core i9-9900KS

86th

989 ^{+/- 4}

AMD Ryzen 3 3300X 4-Core

84th

997 ^{+/- 2}

AMD Ryzen 9 3950X 16-Core

83rd

999 ^{+/- 1}

Intel Core i7-7700K

81st

1000 ^{+/- 5}

Intel Core i5-10600K

80th

1004 ^{+/- 1}

AMD Ryzen 5 3600XT 6-Core

80th

1004 ^{+/- 4}

AMD Ryzen 9 3900XT 12-Core

80th

1004 ^{+/- 2}

Intel Core i7-7740K

77th

1008 ^{+/- 8}

Mid-Tier

75th

> 1017

AMD Ryzen 9 3900X 12-Core

74th

1044 ^{+/- 3}

Intel Core i7-8086K

73rd

1045 ^{+/- 1}

Intel Core i7-8700K

70th

1048 ^{+/- 3}

AMD Ryzen 7 3700X 8-Core

69th

1049 ^{+/- 64}

AMD EPYC 7F52 16-Core

69th

1050 ^{+/- 4}

Intel Xeon E-2288G

67th

1097 ^{+/- 9}

Intel Core i3-10100

64th

1114 ^{+/- 9}

AMD Ryzen 5 4500U

64th

1114 ^{+/- 4}

Intel Core i5-7600K

62nd

1129 ^{+/- 3}

Intel Xeon E3-1275 v6

61st

1133 ^{+/- 3}

Intel Core i5-9400F

60th

1158 ^{+/- 3}

Intel Core i3-7100

58th

1182 ^{+/- 1}

Intel Core i5-8400

57th

1185 ^{+/- 3}

Intel Core i7-5775C

55th

1223 ^{+/- 7}

Intel Xeon E3-1280 v5

55th

1225 ^{+/- 4}

Intel Core i3-8100

52nd

1251 ^{+/- 3}

Median

50th

1253

Intel Xeon E3-1245 v5

50th

1253 ^{+/- 2}

Intel Core i9-7960X

49th

1264 ^{+/- 10}

Intel Xeon E3-1270 v5

48th

1271 ^{+/- 3}

Intel Xeon E3-1240 v5

46th

1294 ^{+/- 7}

Intel Core i7-4790K

45th

1307 ^{+/- 30}

Intel Core i7-9750H

44th

1309 ^{+/- 5}

Intel Core i5-4670

42nd

1319

Intel Xeon Gold 6226R

40th

1334 ^{+/- 10}

AMD Ryzen 3 1300X

39th

1340 ^{+/- 57}

AMD Ryzen 5 2400G

38th

1350 ^{+/- 8}

Intel Xeon E5-1680 v3

35th

1362 ^{+/- 4}

Intel Core i7-1165G7

34th

1374 ^{+/- 17}

Intel Core i7-6800K

31st

1387 ^{+/- 3}

Intel Core i7-3770K

29th

1426 ^{+/- 27}

Intel Core i5-6500

29th

1444 ^{+/- 161}

AMD Ryzen 7 2700 Eight-Core

29th

1445 ^{+/- 1}

AMD Ryzen 3 2200G

27th

1454 ^{+/- 7}

Intel Core i7-4770K

26th

1460 ^{+/- 1}

Low-Tier

25th

> 1461

Intel Xeon E-2278GEL

23rd

1479 ^{+/- 1}

Intel Core i7-8550U

23rd

1487 ^{+/- 1}

AMD Ryzen 7 1700 Eight-Core

21st

1490 ^{+/- 1}

Intel Core i7-4960X

20th

1516 ^{+/- 4}

Intel Xeon E5-2687W v3

18th

1556 ^{+/- 18}

Intel Core i7-8565U

17th

1566 ^{+/- 35}

Intel Core i7-1065G7

17th

1590 ^{+/- 26}

Intel Xeon E3-1235L v5

13th

1660 ^{+/- 6}

Intel Xeon Silver 4216

12th

1663 ^{+/- 4}

Intel Core i7-10700T

9th

1666 ^{+/- 8}

Intel Core i9-10885H

8th

1668 ^{+/- 3}

AMD Ryzen 3 3200U

5th

1693 ^{+/- 3}

Intel Core i5-3470

4th

1788 ^{+/- 7}

AMD FX-8370 Eight-Core

3rd

2101 ^{+/- 5}

Intel Xeon E5-2609 v4

1st

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.

Does It Scale Well With Increasing Cores?

No, based on the automated analysis of the collected public benchmark data, this test / test settings does not 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.

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.

CVTSI2SD MULSD ADDSD SUBSD MOVDQU COMISD MOVDQA DIVSD MOVAPD UCOMISD ANDPD MAXSD SQRTSD ORPD XORPD CVTTSD2SI MINSD CMPLESD ANDNPD CMPLTSD CMPNLTSD CMPNLESD CVTSS2SD CVTSD2SS MOVD MOVUPD MULPD ADDPD PSRLDQ MOVHPD MOVLPD UNPCKLPD SUBPD MOVMSKPD PUNPCKLQDQ CVTPS2PD CVTPD2PS PADDQ PSHUFD PSLLDQ MOVNTI MOVNTDQ

SSE3 (SSE3)

Used by default on supported hardware.

LDDQU

SSSE3 (SSSE3)

Used by default on supported hardware.

PSHUFB PALIGNR

SSE 4.2 (SSE4_2)

Used by default on supported hardware.
Found on Intel processors since at least 2010.
Found on AMD processors since Bulldozer (2011).

PCMPISTRI PCMPESTRI POPCNT

Advanced Vector Extensions (AVX)

Used by default on supported hardware.
Found on Intel processors since Sandy Bridge (2011).
Found on AMD processors since Bulldozer (2011).

VINSERTF128 VPERM2F128 VZEROUPPER VEXTRACTF128 VPERMILPS VPERMILPD VBROADCASTSD VBROADCASTSS

FMA (FMA)

Used by default on supported hardware.
Found on Intel processors since Haswell (2013).
Found on AMD processors since Bulldozer (2011).

VFMADD132SS VFMADD231SS VFMADD231PS VFMADD132PS VFMADD213SS VFMADD132SD VFMADD231SD VFMADD231PD VFMADD132PD VFMADD213SD VFMSUB231SS VFNMADD132SS VFNMADD132PS VFNMADD231SS VFMSUB231PS VFNMADD231PS VFMSUB231SD VFNMADD231PD VFNMADD132SD VFMSUB231PD VFNMADD231SD

Last automated analysis: 30 January 2021

EPYC 7763 cp2k 1 System - 1 Benchmark Result	AMD EPYC 7763 64-Core - Supermicro H12SSL-i v1.01 - AMD Starship Ubuntu 20.04 - 5.12.0-051200rc6daily20210408-generic - GNOME Shell 3.36.4
epyc 7551 cp2k 3 Systems - 1 Benchmark Result	AMD EPYC 7551 32-Core - GIGABYTE MZ31-AR0-00 v01010101 - AMD 17h Debian 10 - 4.19.0-10-amd64 - GCC 8.3.0
Xeon E cp2k 3 Systems - 1 Benchmark Result	Intel Xeon E-2288G - Compulab SBC-ATCFL v1.2 - Intel Cannon Lake PCH Ubuntu 20.10 - 5.8.0-41-generic - GNOME Shell 3.38.2
cp2k 11900k 3 Systems - 1 Benchmark Result	Intel Core i9-11900K - ASUS ROG MAXIMUS XIII HERO - Intel Tiger Lake-H Ubuntu 20.10 - 5.12.0-051200rc6daily20210407-generic - GNOME Shell 3.38.2
server-cpu-test-20210406 1 System - 89 Benchmark Results	2 x Intel Xeon Gold 5218R - Supermicro X11DPX-T - Intel Device 2020 Ubuntu 16.04 - 4.15.0-140-generic - Unity 7.4.0
6600-cpu 1 System - 96 Benchmark Results	Intel Core i5-6600 - ASUS Z170-A - Intel Xeon E3-1200 v5 Ubuntu 20.04 - 5.4.0-70-generic - X Server 1.20.9
2021-03-31-2002 1 System - 1 Benchmark Result	Intel Core i5-4440 - Gigabyte B85-HD3 - Intel 4th Gen Core DRAM Peppermint 10 - 5.0.0-37-generic - LXDE
i5 11600k 4 Systems - 179 Benchmark Results	Intel Core i5-11600K - ASUS ROG MAXIMUS XIII HERO - Intel Device 43ef Ubuntu 20.04 - 5.10.13-051013-lowlatency - GNOME Shell 3.36.4
i5 11600k 3 Systems - 179 Benchmark Results	Intel Core i5-11600K - ASUS ROG MAXIMUS XIII HERO - Intel Device 43ef Ubuntu 20.04 - 5.10.13-051013-lowlatency - GNOME Shell 3.36.4
i5 11600k 3 Systems - 179 Benchmark Results	AMD Ryzen 5 5600X 6-Core - ASRock X570 Taichi - AMD Starship Ubuntu 20.04 - 5.10.13-051013-lowlatency - GNOME Shell 3.36.4
20210324-scicomp 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
i5 11600k 1 System - 179 Benchmark Results	Intel Core i5-11600K - ASUS ROG MAXIMUS XIII HERO - Intel Device 43ef Ubuntu 20.04 - 5.10.13-051013-lowlatency - GNOME Shell 3.36.4

Xeon E 8 Systems - 84 Benchmark Results	Intel Xeon E-2288G - Compulab SBC-ATCFL v1.2 - Intel Cannon Lake PCH Ubuntu 20.10 - 5.8.0-26-generic - GNOME Shell 3.38.1
md xeon 3 Systems - 14 Benchmark Results	Intel Core i7-10700T - Logic Supply RXM-181 - Intel Comet Lake PCH Ubuntu 20.10 - 5.8.0-43-generic - GNOME Shell 3.38.2
3770K 2021 3 Systems - 108 Benchmark Results	Intel Core i7-3770K - ECS Z77H2-A2X v1.0 - Intel Xeon E3-1200 v2 Ubuntu 20.04 - 5.4.0-58-generic - GNOME Shell 3.36.4
7700K Mon 3 Systems - 31 Benchmark Results	Intel Core i7-7700K - MSI Z270-A PRO - Intel Xeon E3-1200 v6 Ubuntu 20.04 - 5.9.0-050900rc8daily20201011-generic - X Server 1.20.8
Ryzen 5 3600XT 2021 AMD 4 Systems - 62 Benchmark Results	AMD Ryzen 5 3600XT 6-Core - MSI X470 GAMING M7 AC - AMD Starship Ubuntu 20.10 - 5.8.0-33-generic - GNOME Shell 3.38.1
5775C Broadwell 2021 3 Systems - 37 Benchmark Results	Intel Core i7-5775C - MSI Z97-G45 GAMING - Intel Broadwell-U DMI Ubuntu 18.10 - 5.0.0-999-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 E3 2021 3 Systems - 34 Benchmark Results	Intel Xeon E3-1235L v5 - ASRockRack C236M WS - Intel Xeon E3-1200 v5 Ubuntu 20.04 - 5.8.0-050800-generic - GNOME Shell 3.36.4
Ryzen 7 1700 2021 3 Systems - 38 Benchmark Results	AMD Ryzen 7 1700 Eight-Core - MSI B350 TOMAHAWK - AMD 17h Ubuntu 20.10 - 5.11.0-rc1-phx - GNOME Shell 3.38.1
ivy 2021 3 Systems - 69 Benchmark Results	Intel Core i5-3470 - ECS H61H2-I3 v1.0 - Intel Xeon E3-1200 v2 Ubuntu 19.10 - 5.9.0-050900rc8daily20201010-generic - GNOME Shell 3.34.3
Ryzen 3 2200G 2021 3 Systems - 191 Benchmark Results	AMD Ryzen 3 2200G - ASUS PRIME B350M-E - AMD Raven Ubuntu 20.10 - 5.8.0-38-generic - GNOME Shell 3.38.1
i5 11600k 4 Systems - 179 Benchmark Results	Intel Core i5-11600K - ASUS ROG MAXIMUS XIII HERO - Intel Device 43ef Ubuntu 20.04 - 5.10.13-051013-lowlatency - GNOME Shell 3.36.4

CP2K Molecular Dynamics

Project Site

Test Created

Last Updated

Test Maintainer

Test Type

Average Install Time

Average Run Time

Test Dependencies

Accolades

Supported Platforms

Supported Architectures

Revision History

Suites Using This Test

Performance Metrics

CP2K Molecular Dynamics 8.1

Fayalite-FIST Data

Does It Scale Well With Increasing Cores?

Notable Instruction Set Usage

Recent Test Results

Most Popular Test Results