Raad2: cp2k

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Sample Job file

#!/bin/bash
#SBATCH --job-name=cp2k
#SBATCH --partition=l_long
#SBATCH --qos=ll
#SBATCH --nodes=2
#SBATCH --extra-node-info=2:12:1
#SBATCH --time=160:00:00
#SBATCH --err=error.err
#SBATCH --output=output.out

module switch PrgEnv-cray/6.0.4 PrgEnv-gnu
module load cray-fftw
module load udreg
source /lustre/sw/xc40ac/cp2k/v6.1/cnl6.0/cp2k-6.1/tools/toolchain/install/setup

# Multithreaded Option
#export OMP_NUM_THREADS=4
#srun --ntasks=48 --ntasks-per-node=24 cp2k.psmp file.inp > file.out

# No Multithread
#srun --ntasks=48 --ntasks-per-node=24 cp2k.popt file.in > file.out