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#!/bin/bash

if [ ! -e "$1.nw" ]

then

echo "Input incorrecte!"

echo "Poseu nom input sense .nw, numero de nodes i temps(XX:XX:XX)"

else

echo "#!/bin/bash" > "$1".cmd

echo "# @ job_name = $1" >> "$1".cmd

echo "# @ initialdir = ." >> "$1".cmd

echo "# @ output = $1.out" >> "$1".cmd

echo "# @ error = $1%j.err" >> "$1".cmd

echo "# @ total_tasks = $2" >> "$1".cmd

echo "# @ wall_clock_limit = $3" >> "$1".cmd

echo "export NWCHEM_TOP=/gpfs/apps/NWCHEM/5.1/" >> "$1".cmd

echo "export NWCHEM_BASIS_LIBRARY=/gpfs/apps/NWCHEM/5.1/data/libraries/" >> "$1".cmd

echo "export NWCHEM_NWPW_LIBRARY=/gpfs/apps/NWCHEM/5.1/data/" >> "$1".cmd

echo " " >> "$1".cmd

echo "srun /gpfs/apps/NWCHEM/5.1/bin/nwchem $1.nw " >> "$1".cmd

mnsubmit "$1".cmd

fi