showing example for existing VASP input dirs

CADES/VASP_OneJob_Parallel_Runs/vasp_batched.pbs

@@ -25,33 +25,33 @@ 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)								        #
-# 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
+# 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 this test we'll make them
 for rundir in ${vrundirs[@]}
 do
     cp -r Fe-bcc $rundir
 done
 
-vrdlent=${#vrundirs[@]}
+#here we split up the nodefile amongst the jobs
+vrdlen=${#vrundirs[@]}
 for vrun in $(seq 1 $vrdlen)
 do
-    rundir=$vrundirs[$vrun]
+    rundir=${vrundirs[$vrun]}
     start=$(expr 1 + $(expr $(($vrun-1)) \* $CORES_PER_RUN ))
     end=$(expr $vrun \* $CORES_PER_RUN) 
     echo "$start $end"