#!/bin/sh
# GPU runscript
INFILE=$$INPUT_FILE$$
OUTFILE=$$PROJECT_NAME$$.out

source /home/joha4087/anaconda3/etc/profile.d/conda.sh
conda activate atk_grace

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_grace/lammps/build_a100/lmp -in $INFILE > $OUTFILE
