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ICHEC Software

Information about software packages installed on the ICHEC systems.

CP2K

Versions Installed

Fionn: 2.5 r13225/ 2.6 r 14813

Description

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 code is compiled with OpenMP support enabled. The binary name is cp2k.psmp.

License

CP2K is freely available under the GNU General Public License.

Job Submission Example for 2.5

#!/bin/sh
#PBS -N MyJobName
#PBS -l walltime=00:10:00
#PBS -l nodes=1:ppn=24
#PBS -A MyProjectCode

cd $PBS_O_WORKDIR

export OMP_NUM_THREADS=1
export MKL_NUM_THREADS=$OMP_NUM_THREADS

module load molmodel cp2k/gcc/r13225

mpiexec cp2k.psmp MyInputFile > outfile

Job Submission Example for 2.6

#!/bin/sh
#PBS -N MyJobName
#PBS -l walltime=00:10:00
#PBS -l nodes=1:ppn=24
#PBS -A MyProjectCode

cd $PBS_O_WORKDIR

export OMP_NUM_THREADS=1
export MKL_NUM_THREADS=$OMP_NUM_THREADS

module load molmodel cp2k/gcc/r14813

mpirun cp2k.psmp MyInputFile > outfile

Additional Notes

This package is installed as available at download time. Further details are given in the CP2K homepage.

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