Last modified: September 07 2020.
Contact: hpchelp [at] iitd.ac.in

GAUSSIAN 16


Login to the HPC


Method 1: Batch Job Submission:

Please read the given instructions carefully

Script (pbs_submit.sh) :

--------------------
#!/usr/bin/env bash
#PBS -N g16
#PBS -P cc
#PBS -m bea
#PBS -M $USER@iitd.ac.in
### Use mem only if you know about memory requirement
#PBS -l select=6:ncpus=4:mpiprocs=4:mem=32GB
#PBS -l walltime=00:30:00
#PBS -q standard
# Environment
echo "==============================="
echo $PBS_JOBID
cat $PBS_NODEFILE
echo "==============================="
cd $PBS_O_WORKDIR

module purge
module load apps/gaussian/16
##Specify the full  path where gaussian will put temporary files 
##(Always Use scratch location for it.)

export GAUSS_SCRDIR=/scratch/cc/vfaculty/skapil.vfaculty/gaussian16

WLIST="$(sort -u ${PBS_NODEFILE} | awk -v ORS=, '{print $1}' | sed 's/,$//')"

##If you know about how much memory required for your job,
##use mem is select statement & -m=""
##otherwise skip it.

##Input file need to be their from directory you submit the job
##Otherwise use full path for input file.

g16 -m="32gb" -p="$PBS_NTASKS" -w="$WLIST" test0397.com

Submit the batch job

qsub pbs_submit.sh

Method 2: Interactive job submission

qsub -I -q standard -P cc -N g16 -lselect=6:ncpus=4:mpiprocs=4 -lwalltime=00:30:00

You will land on the particular node. Please refer the meaning of below lines from the above bash script.

module load apps/gaussian/16
export GAUSS_SCRDIR=/scratch/cc/vfaculty/skapil.vfaculty/gaussian16
WLIST="$(sort -u ${PBS_NODEFILE} | awk -v ORS=, '{print $1}' | sed 's/,$//')"
g16 -m="32gb" -p="$PBS_NTASKS" -w="$WLIST" test0397.com