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go back to [[Main_Page]], [[Computational Resources]], [[Clusters]], [[Local Clusters]], [[Kimik2]] | go back to [[Main_Page]], [[Computational Resources]], [[Clusters]], [[Local Clusters]], [[Kimik2]], [[QUEUES for FELIU MASERAS group]] | ||
############## | <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</nowiki> | |||
#$ - | <nowiki>#$ -masterq c12m128gpu8.q</nowiki> | ||
#$ - | <nowiki>#$ -o $JOB_NAME.o$JOB_ID | ||
</nowiki> | |||
<nowiki>#$ -e $JOB_NAME.e$JOB_ID</nowiki> | |||
#$ - | <nowiki>#$ -l credits=0</nowiki> | ||
#$ - | <nowiki>#$ -S /bin/bash</nowiki> | ||
# | <nowiki>#######################################</nowiki> | ||
<nowiki>############### APP VARS #############</nowiki> | |||
<nowiki>. /etc/profile.d/modules.sh</nowiki> | |||
<nowiki>module load orca/4.0</nowiki> | |||
<nowiki>#######################################</nowiki> | |||
<nowiki>############### USER VARS #############</nowiki> | |||
<nowiki>export TMPDIR=/scratch</nowiki> | |||
<nowiki>DIRECTORY=$PWD</nowiki> | |||
<nowiki>SCRIPT=tightorcaoptb3lypd3CO</nowiki> | |||
<nowiki>#######################################</nowiki> | |||
<nowiki>############ PREEXECUTION #############</nowiki> | |||
<nowiki>mkdir $TMPDIR/$JOB_NAME.$JOB_ID</nowiki> | |||
<nowiki>cd $TMPDIR/$JOB_NAME.$JOB_ID</nowiki> | |||
<nowiki>cp $DIRECTORY/$SCRIPT.in ./</nowiki> | |||
<nowiki>####################################### | |||
</nowiki> | |||
<nowiki>########### EXEC ##########</nowiki> | |||
<nowiki>time $ORCA_HOME/orca tightorcaoptb3lypd3CO.in > tightorcaoptb3lypd3CO.out</nowiki> | |||
<nowiki>cp -f *.out $DIRECTORY/.</nowiki> | |||
cp -f *.out $DIRECTORY/. | |||
</nowiki> | |||
Latest revision as of 14:05, 15 October 2018
go back to Main_Page, Computational Resources, Clusters, Local Clusters, Kimik2, QUEUES for FELIU MASERAS group
#######################################
############## SGE VARS ############# #!/bin/bash
#$ -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
#######################################
############### APP VARS #############
. /etc/profile.d/modules.sh
module load orca/4.0
#######################################
############### USER VARS #############
export TMPDIR=/scratch
DIRECTORY=$PWD
SCRIPT=tightorcaoptb3lypd3CO
#######################################
############ PREEXECUTION #############
mkdir $TMPDIR/$JOB_NAME.$JOB_ID
cd $TMPDIR/$JOB_NAME.$JOB_ID
cp $DIRECTORY/$SCRIPT.in ./
####################################### ########### EXEC ##########
time $ORCA_HOME/orca tightorcaoptb3lypd3CO.in > tightorcaoptb3lypd3CO.out
cp -f *.out $DIRECTORY/.