#!/bin/bash
#SBATCH --time=620:00:0
## need GCORES '-c8' in pathdata file for this to work
#SBATCH -N10
#SBATCH --tasks-per-node 1
#SBATCH --exclusive
##SBATCH -n24
#SBATCH -J water21
#SBATCH -p CLUSTER

# next line is to prevent xtb SEGV in larger systems mutithread
export OMP_STACKSIZE=4G

echo $SLURM_NTASKS > nodes.info
srun hostname >> nodes.info
echo $USER >> nodes.info
pwd >> nodes.info

cd $SLURM_SUBMIT_DIR/

/sharedscratch/wales/PATHSAMPLE.gfortran/PATHSAMPLE > output