echo "==========================================================="
echo "========================GAUSSIAN==========================="
echo "==========================================================="
echo ""
echo "This is a GAUSSIAN submission script"
echo "The input file must exist in the current working directory"
echo ""



read -p "Enter the input filename(without .com): " input
echo ""
echo "For nodes=x; enter the x value"
read -p "For ex. (nodes=node5; enter node5) or (nodes=1; enter 1): " node
echo ""
echo "For ppn=y; enter the y value "
read -p "For ex. ppn=64; enter 64  : " ppn
echo ""
echo "The generated submission script is $input.sh"
echo ""
echo '#!/bin/bash -l' > $input.sh
echo "#PBS -N $input" >> $input.sh
echo "#PBS -l nodes=$node:ppn=$ppn,walltime=9999:00:00" >> $input.sh
echo '#PBS -j oe' >> $input.sh

echo '#****************************************' >> $input.sh
echo 'cd $PBS_O_WORKDIR' >> $input.sh

echo 'echo "================================="' >> $input.sh
echo 'echo "Job started on $(hostname)"' >> $input.sh
echo 'echo "================================="' >> $input.sh



echo " source /apps/compilers/intel/oneapi/setvars.sh" >> $input.sh

echo "export g09root=/apps/gaussian_new" >> $input.sh
echo 'export GAUSS_EXEDIR=$g09root/g09' >> $input.sh
echo 'export GAUSS_SCRDIR=/lscratch/$USER/$PBS_JOBID' >> $input.sh


echo 'mkdir -p $GAUSS_SCRDIR' >> $input.sh

echo 'echo "Scratch: $GAUSS_SCRDIR"' >> $input.sh
echo 'echo "GAUSS_EXEDIR: $GAUSS_EXEDIR"' >> $input.sh

echo '#****************  Submit the GAUSSIAN job **********************************' >> $input.sh
echo '$GAUSS_EXEDIR/g09' "$input.com" >> $input.sh
echo 'rm -rf $GAUSS_SCRDIR' >> $input.sh

echo 'echo "================================="' >> $input.sh
echo 'echo "Job finished"' >> $input.sh
echo 'echo "================================="' >> $input.sh

echo '#****************************************' >> $input.sh
qsub $input.sh