This page describes how CP2K can be installed on the CRAY XC40 and XC50 systems as they are provided by the Swiss National Supercomputing Centre CSCS. This howto has been tested on the multi-core and the GPU partition of Piz Daint. For further details check the corresponding CRAY XC40 arch file and CRAY XC50 arch file as well as the corresponding regression tester of the CP2K dashboard. This howto assumes that your default shell is bash.

Login to your user account on Piz Daint (CRAY XC40/50 system) and run the command

git clone --recursive https://github.com/cp2k/cp2k.git cp2k

to download the current CP2K trunk version or run

git clone --recursive -b support/v2023.1 https://github.com/cp2k/cp2k.git cp2k

for the latest release version.

Change to the cp2k folder

cd cp2k

and source the CP2K arch file for the desired partition, either for the multi-core partition (CRAY XC40, daint-mc)

source arch/CRAY-XC40-gnu.psmp

or the GPU partition (CRAY XC50, daint-gpu)

source arch/CRAY-XC40-gnu.psmp