#!/bin/bash
#SBATCH --job-name=orca
#SBATCH --output=%x.o%j
#SBATCH --error=%x.e%j
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=16
#SBATCH --mem=16G
#SBATCH --time=0-01:00:00
#SBATCH --partition=cpu
#SBATCH --qos=cpu
#SBATCH --account=<account>

test -n "$SLURM_JOB_NAME" || exit

module load gnu7/7.3.0
module load openmpi3/3.1.4
module load orca/4.2.1

   JOB_NAME="$SLURM_JOB_NAME"
     JOB_ID="$SLURM_JOB_ID"
 SUBMIT_DIR="$SLURM_SUBMIT_DIR"
WORKING_DIR="${SUBMIT_DIR}/${JOB_NAME}.d${JOB_ID}"
STORAGE_DIR="${SUBMIT_DIR}/${JOB_NAME}.d${JOB_ID}"

mkdir -p "$WORKING_DIR"
sed -r -e "s/PAL[0-9]+/PAL${SLURM_NTASKS}/" "${SUBMIT_DIR}/par-inp.inp" > "$WORKING_DIR/par-inp.inp"
cd "$WORKING_DIR"

$(which orca) par-inp.inp