Attention

WARNING: From 8am on 30th June until 5pm on 4th July 2025, there will be no access to the Stanage HPC cluster.

We will try to minimise this downtime and it is possible that Stanage will return to service before 4th July. We will notify you by email when Stanage is back online and available for job submission.

CP2K

CP2K is a freely available (GPL) program, written in Fortran 95, to perform atomistic and molecular simulations of solid state, liquid, molecular and biological systems. It provides a general framework for different methods such as e.g. density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW), and classical pair and many-body potentials.

Note

This is an autogenerated page, more detail including examples may be available for this package. Please see the first section of Software on Stanage

After connecting to Stanage (see Establishing a SSH connection), start an interactive session with the following command:

srun --pty bash -i

A version of CP2K can then be made available with one of the following:

module load CP2K/8.1-foss-2020b

Notes

CP2K was installed using Easybuild, build details can be found in $EBROOTCP2K/easybuild with a given module loaded.

Direct dependencies for latest version of CP2K