#!/bin/bash
#SBATCH --nodes=1                # Number of Nodes
#SBATCH --ntasks-per-node=1      # Number of MPI tasks per node
#SBATCH --cpus-per-task=40       # Number of OpenMP threads
#SBATCH --hint=nomultithread     # Disable hyperthreading
#SBATCH --job-name=gaussian_test # Jobname
#SBATCH --output=%x.o%j          # Output file %x is the jobname, %j the jobid
#SBATCH --error=%x.o%j           # Error file
#SBATCH --time=20:00:00          # Runtime limit 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 20h (only one node)

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

# Load the module
module load gaussian/g09-revD01

# Use JOBSCRATCH as temporary directory (most efficient IOs but erased at the end of job! )
# If you wish to keep the checkpoint file, just add to your input file:
#    %chk=input.chk 
# replacing "input" with the name of your job
export GAUSS_SCRDIR=$JOBSCRATCH

g09 < input.com