DAMASK_EICMD/install/MarcMentat/2021.3.1/Mentat_bin/submit4.patch

42 lines
1.1 KiB
Diff

---
+++
@@ -4,7 +4,8 @@
# Normal exit status is 0.
#
-DIR=/nethome/f.roters/temp/msc/Marc2021.3.1/marc2021.3.1
+DIR=%INSTALLDIR%/marc2021.3.1
+
if test $MARCDIR1
then
DIR=$MARCDIR1
@@ -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_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