#!/bin/bash

poscar=0

while [ $poscar -lt 50 ]
do
	./MakeSlab-Temperature-MSRPBE.py > Slab.out

	p=`grep 'Potential' Slab.out | awk '{print $9}'`
	k=`grep 'Kinetic'   Slab.out | awk '{print $10}'`

	P=`echo "scale=0; $p / 1" | bc`		# consider only the integer part
	K=`echo "scale=0; $k / 1" | bc`		#

	echo -n	"Potential: ${P} K, Kinetic: ${K} K	"

	if [[ $K -gt 150 && $K -lt 190 ]]
	then
		if [[ $P -gt 150 && $P -lt 190 ]]
		then
		let poscar++
		echo -n "... accepted"
		mkdir "$poscar"

		echo "Au-111-, 170K surface equilibration"        > "$poscar"/POSCAR
		echo "1.000000000"                               >> "$poscar"/POSCAR
		echo "`grep -A4 Supercell Slab.out | tail -n 3`" >> "$poscar"/POSCAR
		echo "   Au"					 >> "$poscar"/POSCAR
		echo "   36"                                     >> "$poscar"/POSCAR
		echo "Selective dynamics"                        >> "$poscar"/POSCAR
		echo "Cartesian"                                 >> "$poscar"/POSCAR
		for i in {1..27}
		do
			echo "`grep -A 37 'Coordinates with temperature' Slab.out | tail -n+3 | head -n$i | tail -n1` T T T" >> "$poscar"/POSCAR
		done
		for i in {28..36}
		do 
                        echo "`grep -A 37 'Coordinates with temperature' Slab.out | tail -n+3 | head -n$i | tail -n1` F F F" >> "$poscar"/POSCAR
		done
		
		echo ""                                                                 >> "$poscar"/POSCAR
		echo "`grep -A 37 'Velocities' Slab.out | tail -n+3`"                   >> "$poscar"/POSCAR

		echo "$poscar $K $P" >> check.dat

		echo ""

		cd $poscar

		../Genlammps_AIMD.py
		~/lammps-16Mar18/src/lmp_mpi -in ../sim.lmp > kkk

		cd ..

		else
			echo -en "... rejected\r"
		fi
	else
		echo -en "... rejected\r"
	fi
done	
rm Slab.out