Submit: Difference between revisions

Revision as of 14:03, 15 October 2018

#######################################

############## SGE VARS ############# #!/bin/bash

#$ -N tightorcaoptb3lypd3CO

#$ -cwd

#$ -pe c12m128gpu8_smp 12

#$ -m ae

#$ -M mbesora@iciq.cat #$ -r n

#$ -masterq c12m128gpu8.q

#$ -o $JOB_NAME.o$JOB_ID #$ -e $JOB_NAME.e$JOB_ID

#$ -l credits=0

#$ -S /bin/bash

. /etc/profile.d/modules.sh

module load orca/4.0

export TMPDIR=/scratch

DIRECTORY=$PWD

SCRIPT=tightorcaoptb3lypd3CO

mkdir $TMPDIR/$JOB_NAME.$JOB_ID

cd $TMPDIR/$JOB_NAME.$JOB_ID

cp $DIRECTORY/$SCRIPT.in ./

time $ORCA_HOME/orca tightorcaoptb3lypd3CO.in > tightorcaoptb3lypd3CO.out

cp -f *.out $DIRECTORY/. </nowiki>

@@ Line 1: / Line 1: @@
 go back to [[Main_Page]], [[Computational Resources]], [[Clusters]], [[Local Clusters]], [[Kimik2]]
-<nowiki>
-#######################################
-############## SGE VARS  #############
+<nowiki>#######################################</nowiki>
-#!/bin/bash
+<nowiki>############## SGE VARS  #############
+</nowiki>
+<nowiki>#!/bin/bash</nowiki>
-#$ -N tightorcaoptb3lypd3CO
+<nowiki>#$ -N tightorcaoptb3lypd3CO</nowiki>
-#$ -cwd
+<nowiki>#$ -cwd</nowiki>
-#$ -pe c12m128gpu8_smp 12
+<nowiki>#$ -pe c12m128gpu8_smp 12</nowiki>
-#$ -m ae
+<nowiki>#$ -m ae</nowiki>
-#$ -M mbesora@iciq.cat
+<nowiki>#$ -M mbesora@iciq.cat</nowiki>
+<nowiki>
-#$ -r n
+#$ -r n</nowiki>
-#$ -masterq c12m128gpu8.q
-#$ -o $JOB_NAME.o$JOB_ID
+<nowiki>#$ -masterq c12m128gpu8.q</nowiki>
-#$ -e $JOB_NAME.e$JOB_ID
+<nowiki>#$ -o $JOB_NAME.o$JOB_ID
+</nowiki>
+<nowiki>#$ -e $JOB_NAME.e$JOB_ID</nowiki>
-#$ -l credits=0
+<nowiki>#$ -l credits=0</nowiki>
-#$ -S /bin/bash
+<nowiki>#$ -S /bin/bash</nowiki>