Différences
Ci-dessous, les différences entre deux révisions de la page.
| Les deux révisions précédentesRévision précédenteProchaine révision | Révision précédente | ||
| faq:chimie:gaussian [2020/11/10 10:27] – [Submission script Gaussian 16] tjiang | faq:chimie:gaussian [2022/03/03 16:29] (Version actuelle) – [Submission script Gaussian 16] tjiang | ||
|---|---|---|---|
| Ligne 47: | Ligne 47: | ||
| 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) | ||