#!/bin/sh
# GPU runscript

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

# Load GCC, CUDA and MKL
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

mpirun -np 1 /scratch/joha4087/programs/lammps/lammps_7net_gpunodes/lammps_sevenn/build_a100/lmp -in $INFILE > $OUTFILE
