clearer example for existing directories

CADES/VASP_OneJob_Parallel_Runs/vasp_batched.pbs

@@ -25,28 +25,39 @@ declare -a vrundirs
 
 #here we duplicate the example num runs amount
 #you could also use a construct like
-for vrun in $(seq 1 $NUM_RUNS)
+#########################################################################################################
+# for vrun in $(seq 1 $NUM_RUNS)								        #
+# do												        #
+#     rundir=(`printf "Fe-bcc-%0.2d" $vrun`)							        #
+#     cp -r Fe-bcc $rundir									        #
+#     vrundirs[$vrun]=$rundir									        #
+#     start=$(expr 1 + $(expr $(($vrun-1)) \* $CORES_PER_RUN ))					        #
+#     end=$(expr $vrun \* $CORES_PER_RUN) 							        #
+#     echo "$start $end"									        #
+#     awk -v start=$start -v end=$end 'NR >= start && NR <= end'  pbs_nodefile > ${rundir}/pbs_nodefile #
+# done												        #
+#########################################################################################################
+
+# you could also use a construct like below if you had vaspdir1 etc. inside the PBS_O_WORKDIR you submitted from
+
+vrundirs=(vaspdir1 vaspdir2 vaspdir3 vaspdir4 vaspdir5 vaspdir6 vaspdir7 vaspdir8)
+
+#in this case we'll make them
+for rundir in ${vrundirs[@]}
 do
-    rundir=(`printf "Fe-bcc-%0.2d" $vrun`)
     cp -r Fe-bcc $rundir
-    vrundirs[$vrun]=$rundir
+done
+
+vrdlent=${#vrundirs[@]}
+for vrun in $(seq 1 $vrdlen)
+do
+    rundir=$vrundirs[$vrun]
     start=$(expr 1 + $(expr $(($vrun-1)) \* $CORES_PER_RUN ))
     end=$(expr $vrun \* $CORES_PER_RUN) 
     echo "$start $end"
     awk -v start=$start -v end=$end 'NR >= start && NR <= end'  pbs_nodefile > ${rundir}/pbs_nodefile
 done
 
-#you could also use a construct like below if you had vaspdir1 etc. inside the PBS_O_WORKDIR you submitted from
-# vrundirs=(vaspdir1 vaspdir2 vaspdir3)
-# for vrun in $(seq 1 $NUM_RUNS)
-# do
-#     rundir=$vrundirs[$vrun]
-#     start=$(expr 1 + $(expr $(($vrun-1)) \* $CORES_PER_RUN ))
-#     end=$(expr $vrun \* $CORES_PER_RUN) 
-#     echo "$start $end"
-#     awk -v start=$start -v end=$end 'NR >= start && NR <= end'  pbs_nodefile > ${rundir}/pbs_nodefile
-# done
-
 #VASP runs including significant communication especially for SCALAPACK run
 #slower than they should.  Refrain from using more than ~1 cpu per atom
 #past 64 or 128 cores LSCALAPACK=.FALSE.