DAMASK_EICMD/install/MarcMentat/2021.3.1/Mentat_bin/submit5.patch

33 lines
976 B
Diff
Raw Permalink Normal View History

2021-11-25 22:00:22 +05:30
---
+++
@@ -60,10 +61,10 @@ gpu=$3
if [ "$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
@@ -88,6 +89,7 @@ if [ "$srcfile" != "" -a "$srcfile" != "-" ]; then
srcfile="-u $srcfile -save y"
;;
runsaved)
+ srcfile=${srcfile%.*}".marc"
srcfile="-prog $srcfile"
;;
esac
@@ -183,7 +185,7 @@ rm -f $job.log
unset PYTHONHOME
unset PYTHONPATH
-"${DIR}/tools/run_marc" $slv -j $job -v n -b y $nprocds $nprocd \
+"${DIR}/tools/run_damask_mp" $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