CP2K: Difference between revisions
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########################### | ########################### | ||
### 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 | |||
########################### | |||
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 | ||
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