Ci-dessous, les différences entre deux révisions de la page.
Prochaine révision | Révision précédente | ||
faq:chimie:orca [2019/01/21 13:47] – créée tjiang | faq:chimie:orca [2022/03/03 16:30] (Version actuelle) – [Submission script] tjiang | ||
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Ligne 1: | Ligne 1: | ||
+ | ====== ORCA ====== | ||
+ | ===== Submission script ===== | ||
+ | <code bash submission_script> | ||
#!/bin/bash | #!/bin/bash | ||
#$ -S /bin/bash | #$ -S /bin/bash | ||
#$ -N Orca | #$ -N Orca | ||
- | #$ -cwd | + | #$ -cwd |
+ | #$ -V | ||
#$ -q E5-2667v4deb256A, | #$ -q E5-2667v4deb256A, | ||
#$ -pe mpi32_debian 32 | #$ -pe mpi32_debian 32 | ||
- | |||
module use / | module use / | ||
module load orca/ | module load orca/ | ||
- | input=RuExtrap.inp | + | input="RuExtrap.inp" |
- | output=`basename $input .inp`.out | + | output=$(basename |
- | export | + | |
- | #rm -rf $SCRATCHDIR | + | if [[ -d "/ |
- | mkdir -p $SCRATCHDIR | + | then |
+ | | ||
+ | elif [[ -d "/ | ||
+ | then | ||
+ | | ||
+ | elif [[ -d "/ | ||
+ | then | ||
+ | | ||
- | cd $SGE_O_WORKDIR | + | else |
- | cp $input | + | echo "/ |
- | cd $SCRATCHDIR | + | exit 1 |
- | orca $input > $SGE_O_WORKDIR/ | + | fi |
- | cp * $SGE_O_WORKDIR | + | echo " |
- | cd $SGE_O_WORKDIR | + | mkdir -p "${SCRATCHDIR}" |
- | rm -rf $SCRATCHDIR/ | + | |
+ | cd " | ||
+ | cp " | ||
+ | cd " | ||
+ | / | ||
+ | cp -- outputfiles_only " | ||
+ | cd " | ||
+ | rm -rf " | ||
+ | </ |