CP2K Molecular Dynamics

CP2K is an open-source molecular dynamics software package focused on quantum chemistry and solid-state physics. More details on the CP2K benchmark test cases and details can be found @ https://www.cp2k.org/performance

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

Project Site

cp2k.org

Source Repository

github.com

Test Created

15 June 2019

Last Updated

18 June 2023

Test Maintainer

Michael Larabel

Test Type

Processor

Average Install Time

6 Minutes, 55 Seconds

Average Run Time

12 Minutes, 4 Seconds

Test Dependencies

C/C++ Compiler Toolchain + BLAS (Basic Linear Algebra Sub-Routine) + Python + Fortran + OpenMPI + CMake + HDF5

Accolades

30k+ Downloads

Supported Platforms

Supported Architectures

x86_64

* 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 updated weekly as of 3 December 2023.

Revision History

pts/cp2k-1.4.1 [View Source] Sun, 18 Jun 2023 11:07:29 GMT
Update against latest upstream.

pts/cp2k-1.3.0 [View Source] Fri, 05 Nov 2021 20:06:02 GMT
Update against cp2k 8.2 upstream, fix SSMP run handling.

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

HPC - High Performance Computing

Server CPU Tests

Molecular Dynamics

Scientific Computing

Performance Metrics

Analyze Test Configuration:

CP2K Molecular Dynamics 2023.1

Input: Fayalite-FIST

OpenBenchmarking.org metrics for this test profile configuration based on 105 public results since 18 June 2023 with the latest data as of 5 November 2023.

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)

2 x AMD EPYC 9554 64-Core

97th

2 x Intel Xeon Gold 6444Y

96th

2 x Intel Xeon Platinum 8462Y

90th

AMD Ryzen 9 7950X 16-Core

86th

81 ^{+/- 1}

2 x AMD EPYC 9654 96-Core

79th

87 ^{+/- 3}

2 x AMD EPYC 9684X 96-Core

79th

88 ^{+/- 7}

Mid-Tier

75th

> 96

2 x AMD EPYC 9754 128-Core

70th

99 ^{+/- 3}

Intel Core i9-13900K

67th

103 ^{+/- 5}

2 x Intel Xeon Max 9468

64th

105 ^{+/- 3}

2 x Intel Xeon Platinum 8380

64th

105 ^{+/- 1}

2 x Intel Xeon Platinum 8490H

61st

106 ^{+/- 5}

AMD EPYC 9754 128-Core

54th

107

Median

50th

107

2 x Intel Xeon Max 9480

43rd

110 ^{+/- 3}

AMD Ryzen Threadripper 3970X 32-Core

34th

123

2 x AMD EPYC 7773X 64-Core

34th

123 ^{+/- 11}

Low-Tier

25th

> 154

AMD Ryzen Threadripper 3990X 64-Core

25th

154 ^{+/- 2}

AMD Ryzen 9 5900HX

22nd

162 ^{+/- 2}

AMD Ryzen 9 3900XT 12-Core

19th

171

AMD Ryzen 5 5500U

13th

269 ^{+/- 1}

AMD Ryzen 5 4500U

4th

293 ^{+/- 1}

Intel Core i7-1280P

2nd

298 ^{+/- 27}

Based on OpenBenchmarking.org data, the selected test / test configuration (CP2K Molecular Dynamics 2023.1 - Input: Fayalite-FIST) has an average run-time of 3 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.

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 SQRTSD ORPD XORPD MAXSD MINSD CVTTSD2SI CMPLTSD ANDNPD CVTSS2SD CMPNLTSD CMPNLESD CMPLESD CVTSD2SS MOVUPD MULPD ADDPD UNPCKLPD MOVD PSRLDQ MOVHPD MOVLPD 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

Advanced Vector Extensions 512 (AVX512)

Used by default on supported hardware.

(ZMM REGISTER USE)

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: 17 January 2022

Tested CPU Architectures

This benchmark has been successfully tested on the below mentioned architectures. The CPU architectures listed is where successful OpenBenchmarking.org result uploads occurred, namely for helping to determine if a given test is compatible with various alternative CPU architectures.

CPU Architecture

Kernel Identifier

Verified On

Intel / AMD x86 64-bit

x86_64

(Many Processors)

2023-11-05-shenchan 1 System - 31 Benchmark Results	2 x Intel Xeon Platinum 8374C - GIGABYTE MD72-HB1-00 v01000100 - Intel Device 0998 Ubuntu 22.04 - 6.2.0-36-generic - GNOME Shell 42.2
okt 2 Systems - 358 Benchmark Results	AMD Ryzen 9 3900XT 12-Core - MSI MEG X570 GODLIKE - AMD Starship Ubuntu 22.04 - 6.2.0-35-generic - GNOME Shell 42.2
svc05_hpc_run_1_23-09-22 1 System - 543 Benchmark Results	AMD Ryzen Threadripper PRO 5995WX 64-Cores - ASRock WRX80 Creator - AMD Starship Ubuntu 22.04 - 6.2.0-33-generic - GNOME Shell 42.9
native vs stock Featured Kernel Comparison	6.5.2-native - 6.5.2-normal
native vs stock 1 System - 149 Benchmark Results	AMD Ryzen 9 7900X 12-Core - ASRock X670E Steel Legend - AMD Device 14d8 Ubuntu 23.04 - 6.5.2-native - KDE Plasma 5.27.8
cp2k1 2 Systems - 3 Benchmark Results	4 x Intel Xeon Gold 6130 - Dell PowerEdge R940 [0D41HC] - Intel Sky Lake-E DMI3 Registers Debian GNU - 6.1.38 - 1.0.2
cp2k1 1 System - 3 Benchmark Results	4 x Intel Xeon Gold 6130 - Dell PowerEdge R940 [0D41HC] - Intel Sky Lake-E DMI3 Registers Debian GNU - 6.1.38 - 1.0.2
pre zenbleed fix 2 Systems - 150 Benchmark Results	AMD Ryzen 7 3800X 8-Core - ASUS TUF GAMING X570-PLUS - AMD Starship Ubuntu 23.04 - 6.2.4-060204-generic - KDE Plasma 5.27.4
pre zenbleed fix 1 System - 149 Benchmark Results	AMD Ryzen 7 3800X 8-Core - ASUS TUF GAMING X570-PLUS - AMD Starship Ubuntu 23.04 - 6.2.4-060204-generic - KDE Plasma 5.27.4
smoke ref 1 System - 563 Benchmark Results
smoke core 1 System - 42 Benchmark Results
test 1 System - 3 Benchmark Results	AMD Ryzen 9 5900X 12-Core - ASUS ROG STRIX B550-F GAMING - AMD Starship Pop 22.04 - 6.4.3-1-liquorix-amd64 - KDE Plasma 5.24.7
7713P 4 Systems - 110 Benchmark Results	AMD EPYC 9354P 32-Core - Supermicro H13SSW - AMD Device 14a4 CentOS 7.9.2009 - 6.1.31-1.el7.x86_64 - X Server 1.19.2
cp2ktest 1 System - 1 Benchmark Result	2 x AMD EPYC 7642 48-Core - Supermicro H12DSi-N6 v1.02 - 128GB Rocky Linux 9.2 - 5.14.0-284.11.1.el9_2.x86_64 - GCC 11.3.1 20221121
7713P 3 Systems - 110 Benchmark Results	AMD EPYC 7713P 64-Core - Supermicro H12SSW-AN6 v1.01 - AMD Starship CentOS 7.9.2009 - 5.14.15-1.el7.elrepo.x86_64 - X Server 1.19.2

new wed 2 Systems - 115 Benchmark Results	2 x Intel Xeon Platinum 8490H - Quanta Cloud S6Q-MB-MPS - Intel Device 1bce Ubuntu 22.04 - 5.15.0-47-generic - GNOME Shell 42.4
dddas 2 Systems - 234 Benchmark Results	AMD Ryzen Threadripper 3970X 32-Core - ASUS ROG ZENITH II EXTREME - AMD Starship Ubuntu 22.04 - 5.19.0-051900rc7-generic - GNOME Shell 42.2
dddas 2 Systems - 234 Benchmark Results	AMD Ryzen Threadripper 3970X 32-Core - ASUS ROG ZENITH II EXTREME - AMD Starship Ubuntu 22.04 - 5.19.0-051900rc7-generic - GNOME Shell 42.2
dsd 3 Systems - 153 Benchmark Results	AMD Ryzen 5 5500U - NB01 NL5xNU - AMD Renoir Tuxedo 22.04 - 6.0.0-1010-oem - KDE Plasma 5.26.5
ddds 2 Systems - 90 Benchmark Results	Intel Core i7-1280P - MSI MS-14C6 - Intel Alder Lake PCH Pop 22.04 - 6.2.6-76060206-generic - GNOME Shell 42.5
ss Featured Graphics Comparison	AMD Ryzen 9 5900HX - ASUS G513QY v1.0 - AMD Renoir Ubuntu 22.10 - 5.19.0-45-generic - GNOME Shell 43.0
new wed 2 Systems - 115 Benchmark Results	2 x Intel Xeon Platinum 8490H - Quanta Cloud S6Q-MB-MPS - Intel Device 1bce Ubuntu 22.04 - 5.15.0-47-generic - GNOME Shell 42.4
sun 3 Systems - 42 Benchmark Results	AMD Ryzen 9 7950X 16-Core - ASUS ROG STRIX X670E-E GAMING WIFI - AMD Device 14d8 Ubuntu 23.04 - 6.2.0-20-generic - GNOME Shell 44.1
saa 4 Systems - 42 Benchmark Results	Intel Core i9-13900K - ASUS PRIME Z790-P WIFI - Intel Device 7a27 Ubuntu 23.04 - 6.2.0-20-generic - GNOME Shell 44.0
new sun 3 Systems - 42 Benchmark Results	AMD Ryzen Threadripper 3990X 64-Core - Gigabyte TRX40 AORUS PRO WIFI - AMD Starship Ubuntu 23.04 - 6.2.0-20-generic - GNOME Shell 44.0
ddds 2 Systems - 90 Benchmark Results	Intel Core i7-1280P - MSI MS-14C6 - Intel Alder Lake PCH Pop 22.04 - 6.2.6-76060206-generic - GNOME Shell 42.5
dddas 2 Systems - 234 Benchmark Results
new eo june 2 Systems - 88 Benchmark Results	AMD Ryzen 5 4500U - LENOVO LNVNB161216 - AMD Renoir Pop 22.04 - 5.17.5-76051705-generic - GNOME Shell 42.1
dsd 3 Systems - 153 Benchmark Results	AMD Ryzen 5 5500U - NB01 NL5xNU - AMD Renoir Tuxedo 22.04 - 6.0.0-1010-oem - KDE Plasma 5.26.5
sun 3 Systems - 42 Benchmark Results	AMD Ryzen 9 7950X 16-Core - ASUS ROG STRIX X670E-E GAMING WIFI - AMD Device 14d8 Ubuntu 23.04 - 6.2.0-20-generic - GNOME Shell 44.1

CP2K Molecular Dynamics

Project Site

Source Repository

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 2023.1

Input: Fayalite-FIST

Notable Instruction Set Usage

Tested CPU Architectures

Recent Test Results

Most Popular Test Results