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faq:chimie:crystal [2020/06/23 14:40] – [Submission script for crystal 17] shellcheck ltaulellfaq:chimie:crystal [2022/03/03 16:28] (Version actuelle) – [Submission script for Properties 17] tjiang
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     export CRY17_SCRDIR="/scratch/E5N/$USER/$JOB_ID/"     export CRY17_SCRDIR="/scratch/E5N/$USER/$JOB_ID/"
 else else
-    echo "/scratch not found, cannot create ${CRY17_SCRDIR}, fall back to current directory+    echo "/scratch not found, cannot create ${SCRATCHDIR}" 
-    CRY17_SCRDIR="${SGE_O_WORKDIR}"+    exit 1
 fi fi
  
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 #export CRY17_SCRDIR="/tmp/$USER/$JOB_ID" #export CRY17_SCRDIR="/tmp/$USER/$JOB_ID"
  
 +echo "Creating scratch for this job: ${CRY17_SCRDIR}"
 /bin/mkdir -p "${CRY17_SCRDIR}" /bin/mkdir -p "${CRY17_SCRDIR}"
 export CRY17P_MACH="${HOMEDIR}" export CRY17P_MACH="${HOMEDIR}"
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 module load crystal/17 module load crystal/17
  
-export HOMEDIR=$SGE_O_WORKDIR +export HOMEDIR="${SGE_O_WORKDIR}" 
-cd $HOMEDIR +cd "${HOMEDIR}" || { echo "cannot cd to ${HOMEDIR}"; exit 1; } 
-export CRY17_INP=$HOMEDIR+export CRY17_INP="${HOMEDIR}"
    
 if [[ -d "/scratch/Chimie" ]] if [[ -d "/scratch/Chimie" ]]
 then then
-    export CRY17_SCRDIR=/scratch/Chimie/$USER/$JOB_ID+    export CRY17_SCRDIR="/scratch/Chimie/${USER}/${JOB_ID}"
 elif [[ -d "/scratch/Lake" ]] elif [[ -d "/scratch/Lake" ]]
 then then
-    export CRY17_SCRDIR=/scratch/Lake/$USER/$JOB_ID/+    export CRY17_SCRDIR="/scratch/Lake/${USER}/${JOB_ID}/"
 elif [[ -d "/scratch/E5N" ]] elif [[ -d "/scratch/E5N" ]]
 then then
-    export CRY17_SCRDIR=/scratch/E5N/$USER/$JOB_ID/ +    export CRY17_SCRDIR="/scratch/E5N/${USER}/${JOB_ID}/"
-elif [[ -d "/scratch/E5" ]] +
-then +
-    export CRY17_SCRDIR=/scratch/E5/$USER/$JOB_ID/+
 else else
-    echo "/scratch not found, cannot create ${CRY17_SCRDIR}, fall back to current directory+    echo "/scratch not found, cannot create ${SCRATCHDIR}" 
-    CRY17_SCRDIR=${SGE_O_WORKDIR}+    exit 1
 fi fi
-/bin/mkdir -p $CRY17_SCRDIR + 
-export EXEC=$CRYSTALROOT/utils/runprop17+echo "Creating scratch for this job: ${CRY17_SCRDIR}" 
 +/bin/mkdir -p "${CRY17_SCRDIR}" 
 +export EXEC="${CRYSTALROOT}/utils/runprop17"
  
 # Running crystal properties # Running crystal properties
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 # Cleaning up scratch directory # Cleaning up scratch directory
-rm -fr $CRY17_SCRDIR+rm -fr "${CRY17_SCRDIR}" 
 </code> </code>
faq/chimie/crystal.1592923244.txt.gz · Dernière modification : 2020/08/25 15:58 (modification externe)