#!/bin/sh

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

source /scratch/joha4087/programs/lammps/lammps_7net_gpunodes/source_lammps7net
module load intel/oneapi/mkl
module load cuda/v12.2

export OMP_NUM_THREADS=4

# GPU LAMMPS with KOKKOS
mpirun -np 1 /scratch/joha4087/programs/lammps/lammps_mace_gpunodes/lammps/build-batchgpu/lmp -k on g 1 -sf kk -in $INFILE > $OUTFILE
