CP2K
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
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.