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

11 Seconds

Average Run Time

18 Minutes, 36 Seconds

Test Dependencies

OpenMPI

Accolades

10k+ Downloads

Supported Platforms

Supported Architectures

x86_64

Public Result UploadsReported Installs*Test Completions*OpenBenchmarking.orgEventsCP2K Molecular Dynamics Popularity Statisticspts/cp2k2019.062019.072019.082019.092019.102019.112019.122020.012020.022020.032020.042020.052020.062020.072020.082020.092020.102020.112020.122021.012021.022021.032021.042021.0530060090012001500
* 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 Fri, 07 May 2021 01:13:41 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

Input: Fayalite-FIST

OpenBenchmarking.org metrics for this test profile configuration based on 35 public results since 9 April 2021 with the latest data as of 29 April 2021.

Additional benchmark metrics will come after OpenBenchmarking.org has collected a sufficient data-set.

OpenBenchmarking.orgDistribution Of Public Results - Input: Fayalite-FIST35 Results Range From 710 To 1737 Seconds710742774806838870902934966998103010621094112611581190122212541286131813501382141414461478151015421574160616381670170217341766246810

Based on OpenBenchmarking.org data, the selected test / test configuration (CP2K Molecular Dynamics 8.1 - Input: Fayalite-FIST) has an average run-time of 20 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 BenchmarkInput: Fayalite-FISTRun-Time612182430Min: 12 / Avg: 19.26 / Max: 29

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
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

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Most Popular Test Results

OpenBenchmarking.org Results Compare

3 Systems - 40 Benchmark Results

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5 Systems - 16 Benchmark Results

Intel Core i9-10900K - Gigabyte Z490 AORUS MASTER - Intel Comet Lake PCH

Ubuntu 20.04 - 5.9.0-050900daily20201012-generic - GNOME Shell 3.36.4

2 Systems - 434 Benchmark Results

AMD EPYC 72F3 8-Core - Supermicro H12SSL-i v1.01 - AMD Starship

Ubuntu 21.04 - 5.11.0-16-generic - GNOME Shell 3.38.4

3 Systems - 9 Benchmark Results

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Ubuntu 20.04 - 5.9.0-050900rc6daily20200926-generic - GNOME Shell 3.36.4

3 Systems - 1 Benchmark Result

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Ubuntu 20.10 - 5.8.0-41-generic - GNOME Shell 3.38.2

3 Systems - 1 Benchmark Result

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8 Systems - 188 Benchmark Results

2 x Intel Xeon Platinum 8380 - Intel M50CYP2SB2U - Intel Device 0998

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

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

1 System - 1 Benchmark Result

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