CP2K: Difference between revisions
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########################### | ############################## | ||
### Load Evironment Variables | ### Load Evironment Variables | ||
########################### | ############################## | ||
. /etc/profile.d/modules.sh | . /etc/profile.d/modules.sh | ||
module load cp2k/2.3 | module load cp2k/2.3 | ||
################ | |||
### Running Job | ### Running Job | ||
################ | |||
export OMP_NUM_THREADS=1 | export OMP_NUM_THREADS=1 | ||
mpirun -np $NSLOTS cp2k.popt -i myinputfile.inp -o myoutputfile.out | |||
mpirun -np $NSLOTS cp2k.popt -i myinputfile.inp -o myoutputfile.out | |||
Latest revision as of 16:07, 28 January 2013
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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.
In order to send a cp2k calculation you must to make your submit script including the next directives:
############################## ### Load Evironment Variables ############################## . /etc/profile.d/modules.sh module load cp2k/2.3
################ ### Running Job ################ export OMP_NUM_THREADS=1 mpirun -np $NSLOTS cp2k.popt -i myinputfile.inp -o myoutputfile.out