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

The CP2K installation on HPC2015 system include support for:

  • libint : Hartree-Fock exchange
  • libxc : Exchange-correlation functionals for density-functional theory

To load the CP2K and the corresponding modules:

System CP2K version Compiler Command
HPC2015 6.1 GCC 4.9.3 module load cp2k/6.1

Both serial optimized and parallelized MPI/OpenMP version of CP2K are available in the cluster system.

CP2K binaries:

  • 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

Additional Information

CP2K Official Website: https://www.cp2k.org
CP2K Online Manual: https://manual.cp2k.org
CP2K FAQ: https://www.cp2k.org/faq