Différences

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

--- faq:chimie:orca [2020/06/24 08:23] – shellcheck ltaulell
+++ faq:chimie:orca [2022/03/03 16:30] (Version actuelle) – [Submission script] tjiang
@@ Ligne 27: / Ligne 27: @@
 else
-    echo "/scratch not found, cannot create ${SCRATCHDIR}, fall back to current directory"
+    echo "/scratch not found, cannot create ${SCRATCHDIR}"
-    SCRATCHDIR="${SGE_O_WORKDIR}"
+    exit 1
 fi
-#rm -rf "${SCRATCHDIR}"
+echo "Creating scratch for this job: ${SCRATCHDIR}"
 mkdir -p "${SCRATCHDIR}"
@@ Ligne 36: / Ligne 36: @@
 cp "${input}"  "${SCRATCHDIR}"
 cd  "${SCRATCHDIR}" || { echo "cannot cd to ${SCRATCHDIR}"; exit 1; }
-orca "${input}" > "${SGE_O_WORKDIR}/${output}"
+/home/tjiang/softs/orca/4_0_1_2_linux_x86-64_openmpi202/orca "${input}" > "${SGE_O_WORKDIR}/${output}"
-cp -- * "${SGE_O_WORKDIR}"
+cp -- outputfiles_only "${SGE_O_WORKDIR}"
 cd "${SGE_O_WORKDIR}" || { echo "cannot cd to ${SGE_O_WORKDIR}"; exit 1; }
 rm -rf "${SCRATCHDIR}"
 </code>

faq/chimie/orca.1592986994.txt.gz · Dernière modification : 2020/08/25 15:58 (modification externe)

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