CP2K

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Description

CP2K is a program 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.

License

GPLv3

Usage

Upcoming modulesystem change alert!

Due to large number of applications and their versions it is not practical to keep them explicitly listed at our wiki pages. Therefore an upgrade of modulefiles is underway. A feature of this upgrade will be the existence of default module for every application. This default choice does not need version number and it will load some (usually latest) version.

You can test the new version now by adding a line

source /cvmfs/software.metacentrum.cz/modulefiles/5.1.0/loadmodules

to your script before loading a module. Then, you can list all versions of cp2k and load default version of cp2k as

module avail cp2k/ # list available modules
module load cp2k   # load (default) module


If you wish to keep up to the current system, it is still possible. Simply list all modules by

module avail cp2k

and choose explicit version you want to use.

Initialization makes available also MPI implementation and system variable $CP2K pointing into CP2K install dir. Usage of one of the tools with sample data:

qsub -I -l select=8:ncpus=1:mem=4gb:scratch_local=1gb -l walltime=2:00:00
module add cp2k-6.1
cd $SCRATCHDIR
cp -r /software/cp2k/3.0/tests .
cd tests/TAMC/regtest
mpirun cp2k.psmp ./dimer.inp

Notice: This application supports parallel computing (MPI, OpenMP) which can have weird consequences. For more details about parallel computing visit the page Parallelization.
The MPI parallelism is more robust and efficient enough even with more processes on the same node, that the mixed mode MPI/OpenMP parallelism is not worth trying. Moreover, the calculation crashes when more than 1 OpenMP parallel MPI process runs on the same node (valid for version 4.1).

Documentation

Dokumentation is available at http://www.cp2k.org/index.php/documentation, and in directory $CP2K/doc.

Homepage

http://www.cp2k.org/