#!/bin/bash
#SBATCH --job-name=g16
#SBATCH --nodes=2
#SBATCH --cpus-per-task=20
#SBATCH --output=g16-%j.out
#SBATCH --partition=general
### Of the batch options, it is only recommnded to change "--job-name", "--nodes", and
### "--output". Any other modifications may result in an error.
### It is only recommneded to change the input file in the Gaussian command. If needed
### more g16 options can be added.
### If using the job composer, you will need to upload your input files to the job
### script's folder. You can do this by clicking on "edit files" and then uploading
### your com file.
#Load Gaussian module
module load Gaussian/g16
#Gaussian scratch directory.
export GAUSS_SCRDIR=/home/$USER/.gaustmp/$SLURM_JOBID
mkdir -p $GAUSS_SCRDIR
#Stop OpenMP from interfering with Gaussian's thread mechanism.
export OMP_NUM_THREADS=1
#Prepare node list for Linda
for n in `scontrol show hostname | sort -u`; do
echo ${n}
done | paste -s -d, > snodes.$SLURM_JOBID
#Run Gaussian. It is recommended to only change the input file here. If needed you can
#raise the memory up to 60GB, but doing so may result in an error.
g16 -m=40gb -p=${SLURM_CPUS_PER_TASK} -w=`cat snodes.$SLURM_JOBID` your_file_name.com
#Clean up nodes list
rm snodes.$SLURM_JOBID