View source for CP2K

= Background = 

* Web site: https://www.cp2k.org/
* Downloads: https://www.cp2k.org/download

* Apptainer containers: https://github.com/cp2k/cp2k-containers

* GitHub Page: https://github.com/cp2k/cp2k
* GitHub Releases: https://github.com/cp2k/cp2k/releases/


'''CP2K''' is a quantum chemistry and solid state physics software package that can perform atomistic simulations of 
solid state, liquid, molecular, periodic, material, crystal, and biological systems. 
'''CP2K''' provides a general framework for different modeling methods such as DFT using the mixed Gaussian and plane waves approaches GPW and GAPW. 
Supported theory levels include DFT, MP2, RPA, GW, tight-binding (xTB, DFTB), 
semi-empirical methods (AM1, PM3, PM6, RM1, MNDO, ...), 
and classical force fields (AMBER, CHARMM, ...). 
'''CP2K''' can do simulations of molecular dynamics, metadynamics, Monte Carlo, Ehrenfest dynamics, 
vibrational analysis, core level spectroscopy, energy minimization, 
and transition state optimization using NEB or dimer method.


'''CP2K''' is written in Fortran 2008 and can be run efficiently in parallel 
using a combination of multi-threading, MPI, and CUDA.

== Types of Executable files ==

'''CP2K''' provides a single and only '''Makefile''' in '''cp2k/makefiles/''' directory. 
The actual compilation settings are set in '''cp2k/arch/arch.version''' files. The arch file is included in the Makefile during a building run. 

Conventionally, there are four versions:
* '''sopt''' - serial
* '''popt''' - parallel (only MPI) - recommended for general usage
* '''ssmp''' - parallel (only OpenMP)
* '''psmp''' - parallel (MPI + OpenMP)

= CP2K on ARC =

== CP2K Official Containers ==

The more recent versions of '''CP2K''' installed on ARC have been built as [[Apptainer]] containers based off of the official docker containers available on Dockerhub.

The path to the directory with the container files is <code>/global/software/cp2k/containers</code>.

To see what versions of containerized '''CP2K''' are available, simply list the content of the corresponding directory:
<pre>
$ ls -l /global/software/cp2k/containers/

</pre>

=== Running commands from the containers ===

You can run a command from the container of your choice with the command line like this:
 $ apptainer exec <container> <command> [command arguments]

= Links =
[[ARC Software]]