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.
* 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 20 February 2024.
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.
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.
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.
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.