CP2K is freely available to users at HPC2N.
CP2K is a freely available program to perform atomistic and molecular simulations of solid state, liquid, molecular and biological systems.
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.
CP2K provides state-of-the-art methods for efficient and accurate atomistic simulations, sources are freely available and actively improved.
It can be compiled for different platforms and compilers, and for serial, MPI, OpenMP, and hybrid MPI/OpenMP jobs.
On HPC2N we have CP2K available as a module on Kebnekaise. Only the parallel version is installed.
To use the cp2k module, add it to your environment. Use:
module spider cp2k
to see which version sare available. Then do
module spider CP2K/<version>
to determine how to load the module and prerequisite modules. Loading the module should set any needed environmental variables as well as the path.
In order to run a case, you should stand inside the case directory in order to be able to read any data files (parameters etc.) associated with the input-file.
Examples can be found in $EBROOTCP2K/tests when the module has been loaded.
MPI-jobs should be run as batch-jobs. The executable is named
Make a batch-script similar to this example:
#!/bin/bash # Project to run under #SBATCH -A SNICXXX-YY-ZZ # Name of job script #SBATCH -J My_CP2K_job # name of the output file #SBATCH --output=My_CP2K_job.out # name of the error file #SBATCH --error=My_CP2K_job.err # asking for 8 cores #SBATCH -n 8 # the job may to use up to 30 minutes to run #SBATCH --time=00:30:00 # Load the CP2K module - 4.1 in this example ml icc/2017.1.132-GCC-6.3.0-2.27 impi/2017.1.132 ml CP2K/4.1 # run the job srun cp2k.popt <yourfile.inp>
Submit it with
where <jobscript> is the name you give your batch-script. Remember to submit from your case-directory.
You can get more information about various flags (for instances, setting input and output files), by running
$ cp2k.popt -help