Ci-dessous, les différences entre deux révisions de la page.
Les deux révisions précédentesRévision précédenteProchaine révision | Révision précédente | ||
faq:chimie:gaussian [2020/10/16 14:57] – [Submission script Gaussian 16] tjiang | faq:chimie:gaussian [2022/03/03 16:29] (Version actuelle) – [Submission script Gaussian 16] tjiang | ||
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Ligne 40: | Ligne 40: | ||
export Gaussian=" | export Gaussian=" | ||
- | cd " | + | #cd " |
- | echo "########## | + | #echo "########## |
- | env | + | #env |
- | echo "########## | + | #echo "########## |
echo "########## | echo "########## | ||
hostname | hostname | ||
- | HOME=" | + | HOMEDIR=" |
# Replace ' | # Replace ' | ||
# check if scratch exist, create or complain | # check if scratch exist, create or complain | ||
Ligne 63: | Ligne 63: | ||
mkdir -p " | mkdir -p " | ||
else | else | ||
- | echo "/ | + | echo "/ |
- | | + | |
fi | fi | ||
CalcDir=" | CalcDir=" | ||
+ | echo " | ||
mkdir -p " | mkdir -p " | ||
Ligne 111: | Ligne 112: | ||
ls -al | ls -al | ||
- | echo "time ${Gaussian} < ${job}.${ExtIn} > ${HOMEDIR}/ | + | #echo "time ${Gaussian} < ${job}.${ExtIn} > ${HOMEDIR}/ |
#/ | #/ | ||
Ligne 125: | Ligne 126: | ||
#copy back everything including the huge rwf files, normally we don't need it | #copy back everything including the huge rwf files, normally we don't need it | ||
#cp -- * " | #cp -- * " | ||
+ | cp -- outputfiles_only " | ||
# final cleanup (commented during debug) | # final cleanup (commented during debug) |