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.

Performance Metrics

CP2K Molecular Dynamics 2023.1

Input: Fayalite-FIST

OpenBenchmarking.org metrics for this test profile configuration based on 107 public results since 18 June 2023 with the latest data as of 8 July 2024.

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 3 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.

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.

Recent Test Results