Versatile ab initio and classical molecular dynamics.
CP2k is suited for large parallel quantum chemistry calculations, in particular for AIMD.
Version on CSC's Servers
Taito: 2.4, 2.5, 4.1
Check which versions are available:
module avail cp2k
In your batch script, give:
module load cp2k/5.1-version
Loading the module points you to the installation directory, which has example submit commands for different parallelization schemes. Before each project make sure that your job can utilize all the cores you request in the batch script!
CP2K prints out a list of relevant publications towards the end of the log file. Choose ans cite the ones relevant to the methods you've used.
CP2K online manual: http://manual.cp2k.org/
CP2K home page: http://www.cp2k.org/