#!/bin/sh
#BSUB -J $$PROJECT_NAME$$
#BSUB -o %J.out
#BSUB -e %J.err
#BSUB -W 120:00
#BSUB -q BatchXL
#BSUB -n 16
#BSUB -R "span[hosts=1]"

INFILE=$$INPUT_FILE$$
OUTFILE=$$PROJECT_NAME$$.out

source /home/joha4087/programs/cp2k_easy/source_cp2k_gcc_openmpi_by_jonas
module load intel/oneapi/mkl

export OMP_NUM_THREADS=16

/home/chdr3860/programs/lammps_mace_cpu/lammps/build/lmp -in $INFILE > $OUTFILE 