#!/usr/bin/bash

ulimit -s unlimited

export FILES_PATH="../../mlff/MLFF_e05-12/"
#export FILES_PATH="/srv/data/transition_states/mlff/MLFF_e05-12/ML_FFN ML_FF"

runvasp="mpirun -np 4 vasp_gam"

drct=$(pwd)

stepmax=2

#c initialize RNG
aaa=$(echo "RANDOM_SEED =         817605623                0                0" )

#c loop over integration points
for p in 1 2 3 4 5 6 7
do

  cd $drct

  if ! test -d $p
  then
    mkdir $p
  fi

  cp POSCAR.${p}_init ${p}/POSCAR
  cp ICONST INCAR.init $p

  cd $p

  ln -s $FILES_PATH/ML_FFN ML_FF
  cp $FILES_PATH/KPOINTS .
  cp $FILES_PATH/POTCAR .

  step=1

  while [ $step -le $stepmax ]
  do
    cp POSCAR POSCAR.$step
    cp INCAR.init INCAR
    echo $aaa >> INCAR

    $runvasp

    #c extract seed of RNG from the last step
    aaa=$(grep RANDOM_SEED REPORT|tail -1 )

    #c save important output files 
    cp REPORT report.$step
    cp vasprun.xml vasprun.xml.$step

    cp CONTCAR POSCAR

    let step+=1
  done

done
