Gaussian job examples

To see which versions are available; type the following command after logged into the machine in question:

module avail Gaussian

To use Gaussian, type

module load Gaussian/<version>

specifying one of the available versions.

Please inspect runscript examples carefully before submitting jobs!

To run this example(s) create a directory, step into it, create the input file and submit the script with:

$ sbatch fram_g16.sh

Example for Gaussian on Fram

  • Run script example (fram_g16.sh):

#!/bin/bash -l
################### Gaussian Job Batch Script Example ###################
# Section for defining queue-system variables:
#-------------------------------------
# SLURM-section
#SBATCH --account=nnXXXXk
#SBATCH --nodes=4 --ntasks-per-node=32
#SBATCH --time=1-20:30:00
######################################
# Section for defining job variables and settings:
#-------------------------------------

input=water # Name of input without extention
extention=com # We use the same naming scheme as the software default

module load Gaussian/g16_B.01

# This one is important; setting the heap-size for the job to 20GB:
export GAUSS_LFLAGS2="--LindaOptions -s 20000000"
#Creating the gaussian temp dir:
export GAUSS_SCRDIR=/cluster/work/users/$USER/$SLURM_JOB_ID
mkdir -p $GAUSS_SCRDIR

# Creating aliases:
submitdir=$SLURM_SUBMIT_DIR
tempdir=$GAUSS_SCRDIR

# split large temporary files into smaller parts:
lfs setstripe –c 8 $tempdir

# Moving files to scratch:
cd $submitdir
cp $input.com $tempdir
cd $tempdir

# Running program, pay attention to command name:

time g16.ib $input.com > g16_$input.out

# Cleaning up and moving files back to home/submitdir:

cp g16_$input.out $submitdir
cp $input.chk $submitdir

exit 0
  • Water input example (water.com):

chk=water
%mem=500MB
#p b3lyp/cc-pVDZ opt

              Water optimizing example

0 1
O
H 1 0.96
H 1 0.96 2 109.471221

Running Gaussian on Saga

No script examples are ready yet due to non-ready setup for Gaussian on Saga.

  • Water input example (water.com):

chk=water
%mem=500MB
#p b3lyp/cc-pVDZ opt

              Water optimizing example

0 1
O
H 1 0.96
H 1 0.96 2 109.471221