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Gaussian

Gaussian is a computational chemistry software package which works on electronic structure. This section illustrates how to submit a small Gaussian job to a Slurm queue. This Gaussian example runs the Fletcher-Powell multivariable optimization.

Gaussian Input File

Prepare a Gaussian input file with an appropriate filename. In this example, the file is named myjob.com.

The final blank line is necessary.

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#P TEST OPT=FP STO-3G OPTCYC=2

STO-3G FLETCHER-POWELL OPTIMIZATION OF WATER

0 1
O
H 1 R
H 1 R 2 A
R 0.96
A 104.

Submit the Job

To submit this job, load Gaussian and then run the provided script, named subg16.

This job uses one compute node with 16 processor cores.

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module load gaussian16
subg16 myjob -N 1 -n 16 --gres=gpu:1

View Job Status

View job status with:

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squeue -u myusername

View Results

View results in the Gaussian output file. In this example, the output file is named myjob.log.

Only the first and last few lines are shown here:

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 Entering Gaussian System, Link 0=/apps/cent7/gaussian/g16-A.03/g16-haswell/g16/g16
 Initial command:
 /apps/cent7/gaussian/g16-A.03/g16-haswell/g16/l1.exe /scratch/gilbreth/myusername/gaussian/Gau-7781.inp -scrdir=/scratch/gilbreth/myusername/gaussian/
 Entering Link 1 = /apps/cent7/gaussian/g16-A.03/g16-haswell/g16/l1.exe PID=      7782.

 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016,
            Gaussian, Inc.  All Rights Reserved.

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 Job cpu time:       0 days  0 hours  3 minutes 28.2 seconds.
 Elapsed time:       0 days  0 hours  0 minutes 12.9 seconds.
 File lengths (MBytes):  RWF=     17 Int=      0 D2E=      0 Chk=      2 Scr=      2
 Normal termination of Gaussian 16 at Tue May  1 17:12:00 2018.
real 13.85
user 202.05
sys 6.12
Machine:
gilbreth-a012.rcac.purdue.edu
gilbreth-a012.rcac.purdue.edu
gilbreth-a012.rcac.purdue.edu
gilbreth-a012.rcac.purdue.edu
gilbreth-a012.rcac.purdue.edu
gilbreth-a012.rcac.purdue.edu
gilbreth-a012.rcac.purdue.edu
gilbreth-a012.rcac.purdue.edu

Examples of Gaussian SLURM Job Submissions

Submit a job using 16 processor cores on a single node:

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subg16 myjob -N 1 -n 16 --gres=gpu:1 -t 24:00:00 -A standby

Submit a job using 16 processor cores on each of 2 nodes:

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subg16 myjob -N 2 --ntasks-per-node=16 --gres=gpu:2 -t 24:00:00 -A standby

Bash Job Submission Script

To submit a bash job, a sample submit script looks like this:

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#!/bin/bash
#SBATCH -A myqueuename     # Queue name; use the 'slist' command to find queue names
#SBATCH --nodes=1          # Total number of nodes
#SBATCH --ntasks=64        # Total number of MPI tasks
#SBATCH --gpus-per-node=1  # Total number of GPUs
#SBATCH --time=1:00:00     # Total run time limit (hh:mm:ss)
#SBATCH -J myjobname       # Job name
#SBATCH -o myjob.o%j       # Name of stdout output file
#SBATCH -e myjob.e%j       # Name of stderr error file

module load gaussian16

g16 < myjob.com

Additional Resources

Back to the Running Jobs section