Editing Send mn.sh

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Use this script to submit NWChem calculations to Marenostrum. Copy it in a file send_mn.sh, save it in your bin, and use it by typing: send_mn.sh name_input n XX:XX:XX, where name_input is the name of your input without the .nw, n the number of nodes you want to use and XX:XX:XX the time you will allow the calculation to run one day, 2 minuts and 10 seconds is 24:02:10.

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<nowiki>#!/bin/bash</nowiki>

<nowiki>if [ ! -e "$1.nw" ]</nowiki>

<nowiki>then</nowiki>

<nowiki>echo "Input incorrecte!"</nowiki>

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

<nowiki>else</nowiki>

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

<nowiki> echo "# @ job_name         = $1" >> "$1".cmd</nowiki>

<nowiki> echo "# @ initialdir       = ." >> "$1".cmd</nowiki>

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

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

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

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

<nowiki> echo "export NWCHEM_TOP=/gpfs/apps/NWCHEM/5.1.1/" >> "$1".cmd</nowiki>

<nowiki> echo "export NWCHEM_BASIS_LIBRARY=/gpfs/apps/NWCHEM/5.1.1/data/libraries/" >> "$1".cmd</nowiki>

<nowiki> echo "export NWCHEM_NWPW_LIBRARY=/gpfs/apps/NWCHEM/5.1.1/data/" >> "$1".cmd</nowiki>

<nowiki> echo " " >> "$1".cmd</nowiki>

<nowiki> echo "srun /gpfs/apps/NWCHEM/5.1.1/bin/nwchem.mx $1.nw " >> "$1".cmd
</nowiki>

<nowiki>mnsubmit "$1".cmd</nowiki>

<nowiki>fi</nowiki>