#!/bin/bash
#SBATCH --account=hpc_p_szpunar
#SBATCH --job-name=lmp_vaspml_test
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=8
#SBATCH --time=00:10:00
#SBATCH --mem-per-cpu=2G
#SBATCH --output=lammps_test.out
#SBATCH --error=lammps_test.err

# Load appropriate module for LAMMPS + VASPML
module purge
module load StdEnv/2023 2023/x86-64-v3/MPI/intel2023/impi2021/lammps-vaspml/29

# Set Intel MPI fabric explicitly to avoid OFI errors
export I_MPI_FABRICS=shm:ofi
export FI_PROVIDER=tcp
export I_MPI_DEBUG=5        # Optional: Helps debug MPI issues if any

# Run lammps-vaspml

#mpirun vasp_std 

# Run LAMMPS
srun lmp_mpi -in ln.lj