DAMASK_EICMD/install/MarcMentat/2020/Mentat_bin/submit4.patch

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2021-07-14 13:43:08 +05:30
---
+++
@@ -59,10 +60,10 @@
if [ "$slv" != "" -a "$slv" != "marc" -a "$slv" != "datfit" ]; then
slv="-iam sfm"
fi
-if [ "$slv" == "marc" ]; then
+if [ "$slv" = "marc" ]; then
slv=""
fi
-if [ "$slv" == "datfit" ]; then
+if [ "$slv" = "datfit" ]; then
slv="-iam datfit"
fi
@@ -87,6 +88,7 @@
srcfile="-u $srcfile -save y"
;;
runsaved)
+ srcfile=${srcfile%.*}".marc"
srcfile="-prog $srcfile"
;;
esac
@@ -181,7 +183,7 @@
unset PYTHONHOME
unset PYTHONPATH
-"${DIR}/tools/run_marc" $slv -j $job -v n -b y $nprocds $nprocd \
+"${DIR}/tools/run_damask_hmp" $slv -j $job -v n -b y $nprocds $nprocd \
$srcfile $restart $postfile $viewfactorsfile $hostfile \
$compat $copy_datfile $copy_postfile $scr_dir $dcoup \
$assem_recov_nthread $nthread $nsolver $mode $gpu > /dev/null 2>&1