CP2K: Difference between revisions

'''CP2K''' is a quantum chemistry and solid state physics software package that can perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems.

First, log into one of Canada Clusters and download the needed files with the following commands:

  wget https://www.cp2k.org/_media/static_calculation.tgz

  cd static_calculation/sample_output_no_smearing

Then, in that directory, create the following job submission script, with the account name changed to the one you are using.

{{File

srun cp2k.popt -o Si_bulk8.out Si_bulk8.inp

}}

To submit this job, execute:

The output of CP2K will be located in the file Si_bulk8.out.  There will also be an output file named slurm-*.out which should be empty if the calculation completed without error.