Ci-dessous, les différences entre deux révisions de la page.
Les deux révisions précédentesRévision précédenteProchaine révision | Révision précédente | ||
faq:chimie:cp2k [2020/06/24 10:28] – [Submission script] tjiang | faq:chimie:cp2k [2022/04/22 08:54] (Version actuelle) – [Submission script] tjiang | ||
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Ligne 12: | Ligne 12: | ||
module purge | module purge | ||
module use / | module use / | ||
+ | #choose different versions of cp2k | ||
+ | #5.1 | ||
module load cp2k/ | module load cp2k/ | ||
+ | #7.1 | ||
+ | #module load cp2k/ | ||
+ | #source / | ||
cat $TMPDIR/ | cat $TMPDIR/ | ||
Ligne 29: | Ligne 34: | ||
SCRATCHDIR="/ | SCRATCHDIR="/ | ||
else | else | ||
- | echo "/ | + | echo "/ |
- | | + | |
fi | fi | ||
# Using /tmp as scratch instead | # Using /tmp as scratch instead | ||
# SCRATCHDIR="/ | # SCRATCHDIR="/ | ||
+ | echo " | ||
/bin/mkdir -p " | /bin/mkdir -p " | ||
cp md.inp " | cp md.inp " | ||
cd " | cd " | ||
- | mpirun | + | mpirun -x LIBRARY_PATH -x CPATH -x LD_LIBRARY_PATH -hostfile $TMPDIR/ |
- | cp -- * " | + | |
+ | #Please change the outputfiles_only to the output files you need to copy back | ||
+ | cp -- outputfiles_only | ||
rm -rf " | rm -rf " | ||
</ | </ |