For our computer experiments, we are going to use the CP2K software. CP2K is under active development and some exercises require a recent CP2K version.

cp2k.sopt -h     # get version and revision number of your cp2k executable

CP2K does not have a graphical user interface, instead we use input files to tell CP2K what to do. Our input files have the file extension .in and below you see a commented example of such a file. Many parameters are quite technical and not important at the moment, still it is very helpful to get an overview of the basic structure.

Run CP2K to perform a Molecular Dynamics of 32 water molecules.

cp2k.sopt -i H2O-32.inp                      # run cp2k, writing output to screen
cp2k.sopt -i H2O-32.inp -o H2O-32.out     # run cp2k, writing output to file gopt.out
cp2k.sopt -i H2O-32.inp -o H2O-32.out  &  # as before, but run in background

CP2K creates several new files in the folder, most of which contain information on previous steps of the calculation (allowing e.g. to restart the calculation after a crash) and are not relevant at the moment.