CP2K Molecular Dynamics

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.

Learn more about this test at the upstream project site: https://www.cp2k.org/.

This benchmark test profile is maintained by Michael Larabel. This OpenBenchmarking.org test profile was created on 15 June 2019. To run this test with the Phoronix Test Suite, the basic command is: phoronix-test-suite benchmark cp2k.

This test has an average install time of 9 seconds and an average run-time of 18 minutes, 42 seconds.

10k+ Downloads

Installation StatsTest Completion StatsOpenBenchmarking.orgEventsCP2K Molecular Dynamics Popularitypts/cp2k2019.062019.072019.082019.092019.102019.112019.122020.012020.022020.032020.042020.052020.062020.072020.082020.093247627792107

* Data based on those opting to upload their test results to OpenBenchmarking.org and users enabling the opt-in anonymous statistics reporting.

Revision History

pts/cp2k-1.0.0   [View Source]   15 Jun 2019 10:14 EDT
Initial commit of P2K molecular dynamics software package.

Suites Using This Test

Server CPU Tests

Molecular Dynamics

Scientific Computing

Performance Metrics

Analyze Test Configuration:

CP2K Molecular Dynamics 6.1

Fayalite-FIST Data

OpenBenchmarking.org metrics for this test profile configuration based on 531 public samples since 15 June 2019 with the latest data as of 16 October 2020.

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
Seconds (Average)
Mid-Tier
75th
> 438
Median
50th
601
Low-Tier
25th
> 834
OpenBenchmarking.orgDistribution Of Public Results - Fayalite-FIST Data531 Results Range From 314 To 923726 Seconds3141878337252557217419092659111128129597148066166535185004203473221942240411258880277349295818314287332756351225369694388163406632425101443570462039480508498977517446535915554384572853591322609791628260646729665198683667702136720605739074757543776012794481812950831419849888868357886826905295923764110220330440550

Based on OpenBenchmarking.org data, the selected test / test configuration (CP2K Molecular Dynamics 6.1 - Fayalite-FIST Data) 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 BenchmarkFayalite-FIST DataRun-Time918273645Min: 1 / Avg: 10.42 / Max: 42

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4 Systems - 21 Benchmark Results

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2 x Intel Xeon E5-2630 v3 - Dell 04FNTC - Intel Xeon E7 v3

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Intel Core i5-6200U - HP 8079 - Intel Xeon E3-1200 v5

Ubuntu 18.04 - 4.18.0-21-generic - GNOME Shell 3.28.4

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Ubuntu 20.10 - 5.8.0-22-generic - GNOME Shell 3.38.0

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