Gaussian is a quantum chemistry program produced by Gaussian, Inc. Gaussian 16 Rev. A.03 is now available on all the HPC clusters.

All Gaussian 16 jobs shall be submitted through PBS Pro job scheduler to the batch queues. You can submit serial, shared memory parallel and Linda parallel jobs to different queues. You need not to specify the path for scratch folders/files in your input file, the scratch folders/files will be generated in /hpctmp2/g16scratch for each Gaussian job.

Serial jobs: serial jobs shall be submitted to serial queue, the jobs submission script can be similar like this:

#!/bin/bash

#PBS -P my_prog
#PBS -j oe
#PBS -N my_job

#PBS -q serial
#PBS -l select=1:ncpus=1:mem=2GB

cd $PBS_O_WORKDIR;   

g16 < serial_job1.com > serial_job1.log

Shared Memory Parallel Jobs: shared memory parallel jobs are dispatched to one compute node using multiple processor cores within that node. Jobs can be submitted to parallel8, parallel12 and parallel24 queues. Use the following job submission script as a template for your job submission:

#!/bin/bash

#PBS -P my_prog
#PBS -j oe
#PBS -N my_job

#PBS -q parallel12
#PBS -l select=1:ncpus=12:mem=20GB
#PBS -l walltime=720:00:00

cd $PBS_O_WORKDIR;   

g16 < parallel_job1.com > parallel_job1.log

The following parallel directive shall be included in the Gaussian input files:

%NProcShared=N

(N equals to 8, 12 and 24 for jobs submitted to parallel8, parallel12 and parallel24 respectively)

Linda Parallel Jobs: Gaussian Linda parallel jobs are dispatched to multiple compute nodes using multiple processor cores within that node. Jobs can be submitted to parallel8, parallel12 and parallel24 queues. Use the following job submission script as a template for your script:

#!/bin/bash  

#PBS -P my_prog
#PBS -j oe
#PBS -N my_job
#PBS -q parallel24
#PBS –l nodes=2:ppn=24
cd  $PBS_O_WORKDIR

WLIST="$(sort -u ${PBS_NODEFILE} | awk -v ORS=, '{print $1}' | sed 's/,$//')"
g16 -m="45GB" -p="12" -w="${WLIST}" -s="ssh" < g16.input > g16.output

The following directive will NOT be necessary and shall NOT be included in the Link 0 command in the Gaussian input files:

%NProcShared=24
%NProcLinda=2
%Mem=45GB