CP2K Molecular Dynamics

CP2K is an open-source molecular dynamics software package focused on quantum chemistry and solid-state physics. This test profile currently uses the SSMP (OpenMP) version of cp2k.

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

5 November 2021

Test Maintainer

Michael Larabel 

Test Type

Processor

Average Install Time

11 Seconds

Average Run Time

20 Minutes, 49 Seconds

Test Dependencies

OpenMPI

Accolades

20k+ Downloads

Supported Platforms

Supported Architectures

x86_64

Public Result Uploads *Reported Installs **Reported Test Completions **Test Profile Page Views ***OpenBenchmarking.orgEventsCP2K Molecular Dynamics Popularity Statisticspts/cp2k2019.062019.072019.082019.092019.102019.112019.122020.012020.022020.032020.042020.052020.062020.072020.082020.092020.102020.112020.122021.012021.022021.032021.042021.052021.062021.072021.082021.092021.102021.112021.122022.012022.022022.032022.042022.052022.062022.072022.082022.092022.102022.112022.1210002000300040005000
* 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 current as of 7 December 2022.

Revision History

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

Server CPU Tests

HPC - High Performance Computing

Molecular Dynamics

Scientific Computing


Performance Metrics

Analyze Test Configuration:

CP2K Molecular Dynamics 8.2

Input: Fayalite-FIST

OpenBenchmarking.org metrics for this test profile configuration based on 81 public results since 5 November 2021 with the latest data as of 5 December 2022.

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)
93rd
3
378 +/- 2
93rd
8
379 +/- 20
Mid-Tier
75th
> 450
72nd
7
476 +/- 47
65th
3
496 +/- 8
56th
3
529 +/- 1
Median
50th
539
49th
3
543 +/- 20
34th
5
676 +/- 5
30th
3
681 +/- 9
Low-Tier
25th
> 757
25th
3
766 +/- 112
25th
3
767 +/- 10
OpenBenchmarking.orgDistribution Of Public Results - Input: Fayalite-FIST80 Results Range From 349 To 2101 Seconds3493914334755175596016436857277698118538959379791021106311051147118912311273131513571399144114831525156716091651169317351777181918611903194519872029207121133691215

Based on OpenBenchmarking.org data, the selected test / test configuration (CP2K Molecular Dynamics 8.2 - Input: Fayalite-FIST) has an average run-time of 11 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-Time510152025Min: 6 / Avg: 10.32 / Max: 23

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
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)

Recent Test Results

OpenBenchmarking.org Results Compare

1 System - 108 Benchmark Results

1 System - 1 Benchmark Result

16 x AMD EPYC - RDO OpenStack Compute - Intel 440FX 82441FX PMC

AlmaLinux 8.6 - 4.18.0-305.3.1.el8_4.x86_64 - GCC 8.5.0 20210514

1 System - 1 Benchmark Result

16 x AMD EPYC - RDO OpenStack Compute - Intel 440FX 82441FX PMC

AlmaLinux 8.6 - 4.18.0-305.3.1.el8_4.x86_64 - GCC 8.5.0 20210514

1 System - 22 Benchmark Results

16 x AMD EPYC - RDO OpenStack Compute - Intel 440FX 82441FX PMC

AlmaLinux 8.6 - 4.18.0-305.3.1.el8_4.x86_64 - GCC 8.5.0 20210514

1 System - 1 Benchmark Result

16 x AMD EPYC - RDO OpenStack Compute - Intel 440FX 82441FX PMC

AlmaLinux 8.6 - 4.18.0-305.3.1.el8_4.x86_64 - GCC 8.5.0 20210514

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