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faq:chimie:gaussian [2020/10/07 11:50] – [Submission script Gaussian 16] tjiangfaq:chimie:gaussian [2022/03/03 16:29] (Version actuelle) – [Submission script Gaussian 16] tjiang
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 export Gaussian="$g16root/g16/g16" export Gaussian="$g16root/g16/g16"
  
-cd "${SGE_O_WORKDIR}" || { echo "cannot cd to ${SGE_O_WORKDIR}"; exit 1; } +#cd "${SGE_O_WORKDIR}" || { echo "cannot cd to ${SGE_O_WORKDIR}"; exit 1; } 
-echo "########## begin env##################" +#echo "########## begin env##################" 
-env +#env 
-echo "########## end env ##################"+#echo "########## end env ##################"
 echo "########## Hostname ##################" echo "########## Hostname ##################"
 hostname hostname
  
 +HOMEDIR="${SGE_O_WORKDIR}"
 # Replace 'home' by 'scratch', from SGE_O_WORKDIR, store to SCRATCHDIR # Replace 'home' by 'scratch', from SGE_O_WORKDIR, store to SCRATCHDIR
 # check if scratch exist, create or complain # check if scratch exist, create or complain
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     mkdir -p "${SCRATCHDIR}"     mkdir -p "${SCRATCHDIR}"
 else else
-    echo "/scratch not found, cannot create ${SCRATCHDIR}, fall back to current directory+    echo "/scratch not found, cannot create ${SCRATCHDIR}" 
-    SCRATCHDIR="${SGE_O_WORKDIR}/scratch/"+    exit 1
 fi fi
  
 CalcDir="${SCRATCHDIR}" CalcDir="${SCRATCHDIR}"
 +echo "Creating scratch for this job: ${SCRATCHDIR}"
 mkdir -p "${CalcDir}" mkdir -p "${CalcDir}"
  
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 ls -al ls -al
  
-echo "time ${Gaussian} < ${job}.${ExtIn} > ${HOMEDIR}/${job}.${ExtOut}"+#echo "time ${Gaussian} < ${job}.${ExtIn} > ${HOMEDIR}/${job}.${ExtOut}"
  
 #/usr/bin/time ${Gaussian} < ${job}.${ExtIn} > ${HOMEDIR}/${job}.${ExtOut} #/usr/bin/time ${Gaussian} < ${job}.${ExtIn} > ${HOMEDIR}/${job}.${ExtOut}
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 fi fi
  
-cp -- * "${HOMEDIR}/"+ 
 +#copy back everything including the huge rwf files, normally we don't need it 
 +#cp -- * "${HOMEDIR}/" 
 +cp -- outputfiles_only "${HOMEDIR}/"
  
 # final cleanup (commented during debug) # final cleanup (commented during debug)
 rm -r "${GAUSS_SCRDIR}" rm -r "${GAUSS_SCRDIR}"
-rm -r "${CalcDir}" 
  
-#Remove Gau-* files that we don't need +
-cd "${HOMEDIR}" || { echo "cannot cd to ${HOMEDIR}"; exit 1; } +
-rm -f "Gau-*"+
  
 </code> </code>
faq/chimie/gaussian.1602071453.txt.gz · Dernière modification : 2020/10/07 11:50 de tjiang