Attention

Advance Notice: Bessemer will be retired at the end of the day on Friday 31st October 2025.

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