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faq:chimie:cp2k [2020/06/24 10:24] – tjiang | faq:chimie:cp2k [2022/03/03 16:27] – [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/ | ||
+ | cd " | ||
+ | |||
+ | echo NSLOTS=" | ||
+ | |||
+ | if [[ -d "/ | ||
+ | then | ||
+ | SCRATCHDIR="/ | ||
+ | elif [[ -d "/ | ||
+ | then | ||
+ | SCRATCHDIR="/ | ||
+ | elif [[ -d "/ | ||
+ | then | ||
+ | SCRATCHDIR="/ | ||
+ | else | ||
+ | echo "/ | ||
+ | exit 1 | ||
+ | fi | ||
+ | # Using /tmp as scratch instead | ||
+ | # SCRATCHDIR="/ | ||
+ | |||
+ | echo " | ||
+ | /bin/mkdir -p " | ||
+ | cp md.inp " | ||
+ | cd " | ||
mpirun -x LD_RUN_PATH -x LIBRARY_PATH -x CPATH -x LD_LIBRARY_PATH -hostfile $TMPDIR/ | mpirun -x LD_RUN_PATH -x LIBRARY_PATH -x CPATH -x LD_LIBRARY_PATH -hostfile $TMPDIR/ | ||
+ | cp -- outputfiles_only " | ||
+ | rm -rf " | ||
</ | </ |