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Revision as of 13:59, 15 October 2018 by 10.0.7.14 (talk) (New page: ####################################### ############## SGE VARS ############# #!/bin/bash #$ -N tightorcaoptb3lypd3CO #$ -cwd #$ -pe c12m128gpu8_smp 12 #$ -m ae #$ -M mbesora@iciq.cat #$ ...)
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                            2. SGE VARS #############
  2. !/bin/bash
  3. $ -N tightorcaoptb3lypd3CO
  4. $ -cwd
  5. $ -pe c12m128gpu8_smp 12
  6. $ -m ae
  7. $ -M mbesora@iciq.cat
  8. $ -r n
  9. $ -masterq c12m128gpu8.q
  10. $ -o $JOB_NAME.o$JOB_ID
  11. $ -e $JOB_NAME.e$JOB_ID
  12. $ -l credits=0
  13. $ -S /bin/bash
                              2. APP VARS #############

. /etc/profile.d/modules.sh module load orca/4.0

                              2. USER VARS #############

export TMPDIR=/scratch DIRECTORY=$PWD SCRIPT=tightorcaoptb3lypd3CO

                        2. PREEXECUTION #############

mkdir $TMPDIR/$JOB_NAME.$JOB_ID cd $TMPDIR/$JOB_NAME.$JOB_ID cp $DIRECTORY/$SCRIPT.in ./

                      2. EXEC ##########

time $ORCA_HOME/orca tightorcaoptb3lypd3CO.in > tightorcaoptb3lypd3CO.out cp -f *.out $DIRECTORY/.

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