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Ci-dessous, les différences entre deux révisions de la page.

--- faq:chimie:cp2k [2022/02/28 08:44] – [Submission script] tjiang
+++ faq:chimie:cp2k [2022/04/22 08:54] (Version actuelle) – [Submission script] tjiang
@@ Ligne 40: / Ligne 40: @@
 # SCRATCHDIR="/tmp/${USER}/${JOB_ID}/"
+echo "Creating scratch for this job: ${SCRATCHDIR}"
 /bin/mkdir -p "${SCRATCHDIR}"
 cp md.inp "${SCRATCHDIR}"
 cd "${SCRATCHDIR}" || { echo "cannot cd to ${SCRATCHDIR}"; exit 1; }
-mpirun -x LD_RUN_PATH -x LIBRARY_PATH -x CPATH -x LD_LIBRARY_PATH -hostfile $TMPDIR/machines -np $NSLOTS cp2k.popt -i md.inp > md.out
+mpirun -x LIBRARY_PATH -x CPATH -x LD_LIBRARY_PATH -hostfile $TMPDIR/machines -np $NSLOTS cp2k.popt -i md.inp > md.out
+#Please change the outputfiles_only to the output files you need to copy back
 cp -- outputfiles_only "${SGE_O_WORKDIR}"
 rm -rf "${SCRATCHDIR}"
 </code>

faq/chimie/cp2k.1646037860.txt.gz · Dernière modification : 2022/02/28 08:44 de tjiang

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