#!/bin/bash
#SBATCH --job-name=lammps-v100
#SBATCH --partition=gpu-8v100-16g-hs
#SBATCH --nodes=1
#SBATCH --ntasks=4
#SBATCH --cpus-per-task=1
#SBATCH --gres=gpu:v100-16g:4
#SBATCH --output=%j.out

module load lammps/22Jul2025_update6-v100-kokkos || exit $?
export OMP_NUM_THREADS=1 MKL_NUM_THREADS=1 OMPI_MCA_coll_hcoll_enable=0
cd "$SLURM_SUBMIT_DIR"
mpirun -np "$SLURM_NTASKS" lmp -k on g "$SLURM_GPUS_ON_NODE" -sf kk -pk kokkos neigh half newton on gpu/aware on -in in.lammps