General Information

GAUSSIAN is a general purpose computational chemistry software package initially released in 1970 by John Pople and his research group at Carnegie Mellon University as Gaussian 70. The name originates from Pople's use of Gaussian orbitals to speed up molecular electronic structure calculations as opposed to using Slater-type orbitals, a choice made to improve performance on the limited computing capacities of then-current computer hardware for Hartree–Fock calculations.

License Restrictions

• GAUSSIAN may only be used by users or groups holding a valid license.
• GAUSSIAN may only be used for academic and teaching purposes. Additionally, using the software for directly or indirectly engaging in competition with GAUSSIAN is strictly forbidden by the license conditions.
• All scientific articles based on the usage of GAUSSIAN must contain suitable citations.
• GAUSSIAN software installed on the HPC systems may only be used on these systems. It is strictly forbidden to copy any files or folders from the software installation folder.

Obtaining Access

The Insitut of Physics currently holds a site license of

• GAUSSIAN09 version C.01
• GAUSSIAN16 version C.02

According to the License Agreement, GAUSSIAN is restricted to users located at the Physics Insitute. Contact the team of IT-Physik to get access.

Running GAUSSIAN

Lmod modules

module spider gaussian

Setting resource limits

CPU

If you choose to advise GAUSSIAN to use a certain number of CPU cores via a Link-0 Line (e.g. line %NProcShared=8 ), then make sure that it matches the --cpus-per-task Sbatch setting.

Memory

If you choose to advise GAUSSIAN to make use of a certain amount of memory via a Link-0 Line (e.g. line %Mem=8GB), then make sure that is a bit less than what you requested via the --mem-per-cpu (times cpu cores) or --mem Sbatch setting, since GAUSSIAN itself also uses a bit of memory. The default value is 3GB.

Disk

It is recommended to define the maximum amount of diskspace the programm is supposed to use via the keyword MaxDisk (e.g. MaxDisk=32GB as part of the route section) as the default value is only 2GB.

Fallback

In order to prevent inefficient Jobs when the %NProcShared or %Mem Link-0-Lines are missing and in case the module is loaded within a Slurm script (recommendation!), the module will automatically deduce the number of CPU cores and available memory from Slurm variables and set the following environment variables accordingly.

Note that you may always override these values using %NProcShared or %mem Link-0-Lines, which have a higher priority.

Input File

GAUSSIAN is rather strict regarding the format of input files. Make sure empty lines are placed at all appropriate places, especially at the last line of the input file (which unfortunately is stripped by confluence in this example).

%NProcShared=4
%Mem=4GB
%chk=formal.chk
#P HF/6-31G(d) scf=verytight

test1 HF/6-31G(d) sp formaldehyde

0 1
C1
O2  1  r2
H3  1  r3  2  a3
H4  1  r4  2  a4  3  d4

r2=1.20
r3=1.0
r4=1.0
a3=120.
a4=120.
d4=180.

Notes on parallization and performance

General purpose sbatch template

#!/usr/bin/env bash
#SBATCH --job-name="g16"
#SBATCH --ntasks=1
# MAKE SURE THE NEXT LINE IS IN SYNC WITH INPUTFILE!
#SBATCH --cpus-per-task=4
# make sure all cores are on the same socket!
#SBATCH --cores-per-socket=4
#SBATCH --partition=epyc
#SBATCH --nodes=1
#SBATCH --mem-per-cpu=1G
#SBATCH --time=1-0

# The following two lines are important!
module purge
module load gaussian/g16

if [[ ! -f "$1" ]]; then
    echo "File $1 does not exist!"
    exit 1
fi

JOBFILE="$(basename $1)"

# Consider using /dev/shm for write-intensive Jobs like MPx
export GAUSS_SCRDIR=/tmp

echo - Calculation:\ \ \ \ Gaussian16 \($OMP_NUM_THREADS CPU\)
echo - Input File:\ \ \ \ \ $JOBFILE
echo - Host machine:\ \ \ $HOSTNAME
echo - I/O directory:\ \ $PWD
echo - SCF directory:\ \ $GAUSS_SCRDIR

JOBFILE_BASE=${JOBFILE%.*}

[[ -f $JOBFILE_BASE.rwf ]] && mv $JOBFILE_BASE.rwf $GAUSS_SCRDIR

timeout $((SLURM_JOB_END_TIME - $(date +%s) - 900)) g16 $JOBFILE $JOBFILE_BASE.out

[[ -f $GAUSS_SCRDIR/*.cub ]] && mv -av $GAUSS_SCRDIR/*.cub .
[[ -f $JOBFILE_BASE.chk ]] && formchk $JOBFILE_BASE.chk

sbatch g16.sl formaldehyde.inp

#!/usr/bin/env bash
#SBATCH --job-name="g09"
#SBATCH --ntasks=1
# MAKE SURE THE NEXT LINE IS IN SYNC WITH INPUTFILE!
#SBATCH --cpus-per-task=4
# make sure all cores are on the same socket!
#SBATCH --cores-per-socket=4
#SBATCH --partition=epyc
#SBATCH --nodes=1
#SBATCH --mem-per-cpu=1G
#SBATCH --time=1-0

# The following two lines are important!
module purge
module load gaussian/g09

if [[ ! -f "$1" ]]; then
    echo "File $1 does not exist!"
    exit 1
fi

JOBFILE="$(basename $1)"

# Consider using /dev/shm for write-intensive Jobs like MPx
export GAUSS_SCRDIR=/tmp

echo - Calculation:\ \ \ \ Gaussian09 \($OMP_NUM_THREADS CPU\)
echo - Input File:\ \ \ \ \ $JOBFILE
echo - Host machine:\ \ \ $HOSTNAME
echo - I/O directory:\ \ $PWD
echo - SCF directory:\ \ $GAUSS_SCRDIR

JOBFILE_BASE=${JOBFILE%.*}

[[ -f $JOBFILE_BASE.rwf ]] && mv $JOBFILE_BASE.rwf $GAUSS_SCRDIR

timeout $((SLURM_JOB_END_TIME - $(date +%s) - 900)) g09 $JOBFILE $JOBFILE_BASE.out

[[ -f $GAUSS_SCRDIR/*.cub ]] && mv -av $GAUSS_SCRDIR/*.cub .
[[ -f $JOBFILE_BASE.chk ]] && formchk $JOBFILE_BASE.chk

sbatch g09.sl formaldehyde.inp

Running Gaussview

Gaussview can be started from the login-nodes using the bash alias gv defined by the Lmod module. Note that Gaussview5 is available with Gaussian09, and Gaussview6 with Gaussian16.

Simplified queuing-script

For quick execution a simplified queuing-script g09q is provided. This script may be used for small calculations or teaching purposes as it makes some default assumptions regarding the requested memory (2G per CPU).

g09q 4 formaldehyde.inp

g16q 4 formaldehyde.inp

Support

If you have any problems with GAUSSIAN please contact the team of IT-Physik (preferred) or the HPC-Servicedesk.