CP2K

CP2K is a software module available on Comet.

To access CP2K on Comet, run module load CP2K. This will load the default version of CP2K.

An overview of the module information is shown below (module -r spider ^CP2K$):

CP2K: CP2K/2023.1-foss-2023a
    Description:
      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. 

    This module can be loaded directly: module load CP2K/2023.1-foss-2023a

    Help:
      
      Description
      ===========
      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.
      
      More information
      ================
       - Homepage: https://www.cp2k.org/

If there are multiple versions of CP2K listed, then you can load a specific version as follows:

$ module load CP2K/version_string

You can find the most up to date information whilst logged on to Comet by running module -r spider ^CP2K$.

The module CP2K has the following embedded help text (module help CP2K):

Description
===========
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.

More information
================
 - Homepage: https://www.cp2k.org/

The default version of the module CP2K has the following dependencies:

• foss/2023a
• Libint/2.7.2-GCC-12.3.0-lmax-6-cp2k
• libxc/6.2.2-GCC-12.3.0
• libvori/220621-GCCcore-12.3.0
• FFTW/3.3.10-GCC-12.3.0
• PLUMED/2.9.0-foss-2023a
• libxsmm/1.17-GCC-12.3.0

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