Ci-dessous, les différences entre deux révisions de la page.
Les deux révisions précédentesRévision précédenteProchaine révision | Révision précédente | ||
faq:chimie:gaussian [2020/06/23 15:00] – [Submission script Gaussian 16] shellcheck ltaulell | faq:chimie:gaussian [2022/03/03 16:29] (Version actuelle) – [Submission script Gaussian 16] tjiang | ||
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# trace script (debug purpose, not mandatory) | # trace script (debug purpose, not mandatory) | ||
- | set -x | + | #set -x |
# set globals | # set globals | ||
job=" | job=" | ||
Ligne 40: | Ligne 40: | ||
export Gaussian=" | export Gaussian=" | ||
- | cd " | + | #cd " |
- | echo "########## | + | #echo "########## |
- | env | + | #env |
- | echo "########## | + | #echo "########## |
echo "########## | echo "########## | ||
hostname | hostname | ||
- | HOMEDIR=" | + | HOMEDIR=" |
- | cd " | + | |
# Replace ' | # Replace ' | ||
# check if scratch exist, create or complain | # check if scratch exist, create or complain | ||
Ligne 66: | Ligne 64: | ||
else | else | ||
echo "/ | echo "/ | ||
- | | + | exit 1 |
fi | fi | ||
- | # check if scratchdir is OK | + | CalcDir=" |
- | echo " | + | echo "Creating |
- | Ok=$(cat " | + | mkdir -p " |
- | if [[ "${Ok}" != " | + | |
- | then | + | |
- | # if scratch | + | |
- | CalcDir=" | + | |
- | mkdir -p " | + | |
- | else | + | |
- | CalcDir=" | + | |
- | fi | + | |
# Gaussian specific ScratchDir | # Gaussian specific ScratchDir | ||
Ligne 121: | Ligne 112: | ||
ls -al | ls -al | ||
- | echo "time ${Gaussian} < ${job}.${ExtIn} > ${HOMEDIR}/ | + | #echo "time ${Gaussian} < ${job}.${ExtIn} > ${HOMEDIR}/ |
#/ | #/ | ||
Ligne 132: | Ligne 123: | ||
fi | fi | ||
- | cp -- * " | + | |
+ | #copy back everything including the huge rwf files, normally we don't need it | ||
+ | #cp -- * " | ||
+ | cp -- outputfiles_only | ||
# final cleanup (commented during debug) | # final cleanup (commented during debug) | ||
rm -r " | rm -r " | ||
- | rm -r " | ||
- | #Remove Gau-* files that we don't need | + | |
- | cd " | + | |
- | rm -f " | + | |
</ | </ |