====== CP2K ======

**CP2K** is a software module available on **Comet**.

===== CP2K overview =====

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$''):

<code lang=text>
  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/
</code>

If there are multiple versions of **CP2K** listed, then you can load a //specific// version as follows:
<code lang=bash>
$ module load CP2K/version_string
</code>

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

----

===== CP2K Help =====

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

<code lang=text>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/

</code>

----

===== CP2K Dependencies =====

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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