#!/bin/bash                                                                                                                                                                                         
#SBATCH --nodes=1                   # Number of nodes
#SBATCH --ntasks-per-node=1         # Number of tasks per node
#SBATCH --cpus-per-task=4           # Number of cores for each task (important to get all memory)
#SBATCH --hint=nomultithread        # Disable hyperthreading
#SBATCH --job-name=xtb_omp          # Jobname 
#SBATCH --output=%x.o%j             # Output file %x is the jobname, %j the jobid
#SBATCH --error=%x.o%j              # Error file
#SBATCH --time=10:00:00             # Expected runtime HH:MM:SS (max 100h)
##
## Please, refer to comments below for
## more information about these 4 last options.
##SBATCH --account=<account>@cpu           # To specify cpu accounting: <account> = echo $IDRPROJ
##SBATCH --partition=<partition>             # To specify partition (see IDRIS web site for more info)
##SBATCH --qos=qos_cpu-dev          # Uncomment for job requiring less than 2 hours
##SBATCH --qos=qos_cpu-t4           # Uncomment for job requiring more than 20 hours (up to 4 nodes)

# echo commands
set -x

# Cleans out the modules loaded in interactive and inherited by default
module purge

# Load needed modules
module load xtb/6.4.1

# go into the submission directory
cd ${SLURM_SUBMIT_DIR}

# number of OpenMP threads
export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
   
# Execute code
srun xtb struc.xyz -gfn2 -g h2o -T 4