#!/bin/sh
#BSUB -J $$PROJECT_NAME$$
#BSUB -o %J.out
#BSUB -e %J.err
#BSUB -W 120:00
#BSUB -q BatchXL
#BSUB -n 32
#BSUB -R "span[hosts=1]"
export OMP_NUM_THREADS=1

if [ ! -f ./seq ];  then echo "01" > seq ; fi
export seq=`cat seq`
awk 'BEGIN{printf "%2.2d\n",ENVIRON["seq"]+1}' > seq

# Check if -1.restart exists:
if [ -f $$PROJECT_NAME$$-1.restart ]; then
    INFILE=$$PROJECT_NAME$$-1.restart
else 
    INFILE=$$INPUT_FILE$$
fi


OUTFILE=local-${INFILE}.${seq}.out

source /home/joha4087/programs/cp2k_easy/source_cp2k_gcc_openmpi_by_jonas
mpirun -np 32 /home/joha4087/programs/cp2k_easy/cp2k-2025.1/exe/local/cp2k.popt $INFILE > $OUTFILE
