Information about software packages installed on the ICHEC systems.
CP2K is a 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 is therefore easy to give the code a try, and to make modifications as needed.
The installed version has been compiled with the Libint library for permitting Hartree-Fock exchange computations.
The code is compiled both with and without the OpenMP support enabled. The binary names are cp2k.popt and cp2k.psmp respectively. Please refer to this document for advices on how to use effectively the MPI/OpenMP mixed mode.
CP2K is freely available under the GNU General Public License.
Job Submission Example
#PBS -N MyJobName
#PBS -l walltime=00:10:00
#PBS -l nodes=1:ppn=12
#PBS -A MyProjectCode
module load cp2k
mpiexec_mpt $(which cp2k.popt) MyInputFile
This package is installed as available at download time. Further details are given in the CP2K input reference manual.
Further information can be obtained at cp2k.berlios.de.