Send mn.sh: Difference between revisions
No edit summary |
No edit summary |
||
| Line 17: | Line 17: | ||
<nowiki> echo "#!/bin/bash" > "$1".cmd</nowiki> | <nowiki> echo "#!/bin/bash" > "$1".cmd</nowiki> | ||
<nowiki> echo "# @ job_name = $1" >> "$1".cmd</nowiki> | <nowiki> echo "# @ job_name = $1" >> "$1".cmd</nowiki> | ||
<nowiki> echo "# @ initialdir = ." >> "$1".cmd</nowiki> | <nowiki> echo "# @ initialdir = ." >> "$1".cmd</nowiki> | ||
<nowiki> echo "# @ output = $1.out" >> "$1".cmd</nowiki> | <nowiki> echo "# @ output = $1.out" >> "$1".cmd</nowiki> | ||
<nowiki> echo "# @ error = $1%j.err" >> "$1".cmd</nowiki> | <nowiki> echo "# @ error = $1%j.err" >> "$1".cmd</nowiki> | ||
<nowiki> echo "# @ total_tasks = $2" >> "$1".cmd</nowiki> | <nowiki> echo "# @ total_tasks = $2" >> "$1".cmd</nowiki> | ||
<nowiki> echo "# @ wall_clock_limit = $3" >> "$1".cmd</nowiki> | <nowiki> echo "# @ wall_clock_limit = $3" >> "$1".cmd</nowiki> | ||
<nowiki> echo "export NWCHEM_TOP=/gpfs/apps/NWCHEM/5.1/" >> "$1".cmd</nowiki> | <nowiki> echo "export NWCHEM_TOP=/gpfs/apps/NWCHEM/5.1/" >> "$1".cmd</nowiki> | ||
<nowiki> echo "export NWCHEM_BASIS_LIBRARY=/gpfs/apps/NWCHEM/5.1/data/libraries/" >> "$1".cmd</nowiki> | <nowiki> echo "export NWCHEM_BASIS_LIBRARY=/gpfs/apps/NWCHEM/5.1/data/libraries/" >> "$1".cmd</nowiki> | ||
<nowiki> echo "export NWCHEM_NWPW_LIBRARY=/gpfs/apps/NWCHEM/5.1/data/" >> "$1".cmd</nowiki> | <nowiki> echo "export NWCHEM_NWPW_LIBRARY=/gpfs/apps/NWCHEM/5.1/data/" >> "$1".cmd</nowiki> | ||
<nowiki> echo " " >> "$1".cmd</nowiki> | <nowiki> echo " " >> "$1".cmd</nowiki> | ||
<nowiki> echo "srun /gpfs/apps/NWCHEM/5.1/bin/nwchem $1.nw " >> "$1".cmd | <nowiki> echo "srun /gpfs/apps/NWCHEM/5.1/bin/nwchem $1.nw " >> "$1".cmd | ||
</nowiki> | </nowiki> | ||
<nowiki>mnsubmit "$1".cmd</nowiki> | <nowiki>mnsubmit "$1".cmd</nowiki> | ||
<nowiki>fi</nowiki> | <nowiki>fi</nowiki> | ||
Revision as of 16:09, 10 November 2009
go back to Main Page, Computational Resources, Clusters, External Resources, Marenostrum
#!/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