CP2K

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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.

http://www.cp2k.org/

In order to send a cp2k calculation you must to make your submit script including the next directives:

2. Load Evironment Variables

. /etc/profile.d/modules.sh module load cp2k/2.3

2. Running Job

export OMP_NUM_THREADS=1

mpirun -np $NSLOTS cp2k.popt -i myinputfile.inp -o myoutputfile.out