#!/bin/bash -x 

#SBATCH --account=<projet>
#SBATCH --partition=std
#SBATCH --job-name=RunMDEspresso
#SBATCH --output=slurm-%x.%N.%j.out 
#SBATCH --error=slurm-%x.%N.%j.err 
#SBATCH --nodes=1
#SBATCH --ntasks=8              # 8 processeurs (à adapter)
#SBATCH --ntasks-per-node=8     # 8 taches (à adapter)
#SBATCH --cpus-per-task=1
#SBATCH --time=2-00:00:00

# Display SLURM environment variables
env | grep -i slurm

# Change directory to the submission directory
cd "$SLURM_SUBMIT_DIR"

# Create a temporary directory for the job
WORKDIR="$SCRATCHDIR/job.$SLURM_JOB_ID.$USER"
mkdir -p "$WORKDIR"

# Load necessary modules
module purge
module load mdespresso/gcc-11.2.0/4.2.2

# Disable the PMI library of MPI
unset I_MPI_PMI_LIBRARY

# Copy all files from the submission directory to the working directory
cp "$SLURM_SUBMIT_DIR"/* "$WORKDIR"

# Change to the working directory
cd "$WORKDIR"

echo "Starting at $(date)"

# Use the specified number of tasks with mpirun
mpirun -n $SLURM_NTASKS pypresso input.py > calcul.out

echo "Finished at $(date)"

# Create an output directory
OUTDIR="$SLURM_SUBMIT_DIR/outdir.$SLURM_JOB_ID"
mkdir -p "$OUTDIR"

# Move all files to the output directory (including sub-directories and hidden files)
cp -rf "$WORKDIR"/. "$OUTDIR"