singleAtomSubmits

# computation for single atom energy correction 

perNode=24   #Core numbers per node, need to be change for different HPC system

cur_dir=`pwd`

runNum=0

for file in `find -name job.sh`
 do
   
   path=`dirname $file`
   
   runNum=`echo ${runNum}+1 | bc`

   cd $path
   
   myTask='vasp.5.2.12'
   sed -i "s/NPAR.*$/NPAR=1/" INCAR


   echo "#!/bin/sh" > job.sh
   
   echo "yhrun -N 1 -n $perNode $myTask" >> job.sh
   echo "cp *.out old.out.1" >> job.sh
   echo "cp OSZICAR old.OSZICAR.1" >> job.sh
   echo "yhrun -N 1 -n $perNode $myTask" >> job.sh
   echo "cp *.out old.out.2" >> job.sh
   echo "cp OSZICAR old.OSZICAR.2" >> job.sh
   echo "yhrun -N 1 -n $perNode $myTask" >> job.sh 


   chmod a+x job.sh
   yhbatch  -p bigdata  -N 1 job.sh
   
   cd $cur_dir

done

if [ $runNum -eq 0 ]
then
  echo "No task or task has been finished"
fi