Submit

go back to Main_Page, Computational Resources, Clusters, Local Clusters, Kimik2

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

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

1. 1. 1. 1. 1. 1. 1. 1. 1. 1. 1. 1. 1. 1. 1. APP VARS #############

. /etc/profile.d/modules.sh

module load orca/4.0

1. 1. 1. 1. 1. 1. 1. 1. 1. 1. 1. 1. 1. 1. 1. USER VARS #############

export TMPDIR=/scratch

DIRECTORY=$PWD

SCRIPT=tightorcaoptb3lypd3CO

1. 1. 1. 1. 1. 1. 1. 1. 1. 1. 1. 1. PREEXECUTION #############

mkdir $TMPDIR/$JOB_NAME.$JOB_ID

cd $TMPDIR/$JOB_NAME.$JOB_ID

cp $DIRECTORY/$SCRIPT.in ./

1. 1. 1. 1. 1. 1. 1. 1. 1. 1. 1. EXEC ##########

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

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