What is CP2K?
CP2K is a quantum chemistry and solid state physics software packages that can perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal and biological systems. It is especially aimed at massively parallel and linear scaling electronic structure methods and state-of-the-art ab-initio molecular dynamics (AIMD) simulations.
CP2K is optimized for the mixed Gaussian and Plane-Waves (GPW) method based on pseudopotentials, but is able to run all-electron or pure plane-wave/Gaussian calculations as well.
Using CP2K at HPC system
CP2K includes support for:
- libint : Hartree-Fock exchange
- libxc : Exchange-correlation functionals for density-functional theory
To load the CP2K and the corresponding modules:
|HPC2015||6.1||GCC 4.9.3||module load cp2k/6.1|
|HPC2021||2022.1||GCC 10.2||module load cp2k/2022.1|
Both serial optimized and parallelized MPI/OpenMP version of CP2K are available in the cluster system.
- cp2k.sopt – Serial, Optimized
- cp2k.ssmp – Single node + Multithreading (OpenMP)
- cp2k.popt – Parallel (MPI), Optimized
- cp2k.psmp – Parallel (MPI) + Multithreading (OpenMP)
How to run CP2K?
Basic command: cp2k.sopt -i [input_file] -o [output_file]
We prepared some sample input file and PBS scripts for CP2K at /share1/cp2k/sample/. User can copy the files and modify for your use.
To submit a CP2K job(e.g input file is H2O-32.inp) with cp2k.ssmp at HPC system:
qsub -N H2O-32 pbs-cp2k_ssmp.cmd
CP2K Official Website: https://www.cp2k.org
CP2K Online Manual: https://manual.cp2k.org
CP2K FAQ: https://www.cp2k.org/faq