#!/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=job          # 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/g16-revC01

# Use JOBSCRATCH as temporary directory for job files ( erased at the end of job! )
# Instead, you can use a subdirectory of $SCRATCH to keep the temporary files needed to restart jobs
# If you want to keep chk and/or rwf file, you can also specify the link0 commands
export GAUSS_SCRDIR=$JOBSCRATCH

# Run of Gaussian on 40 cores (-c="0-39" and --cpus-per-task=40)
# asking for 140GB of memory (-m=140GB) : maximum is 4GB per core reserved.
g16 -c="0-39" -m=140GB < job.com
## If you run with less than 40 cores please use instead
## g16 -c=$(g16_cpu_list) -m=<0.8*number of cores*4>GB