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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.

Prepare a Gaussian input file with an appropriate filename, here 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.

To submit this job, load Gaussian then run the provided script, named subg16. This job uses one compute node with 128 processor cores:

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module load gaussian16
subg16 myjob -N 1 -n 128

View job status:

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squeue -u myusername

View results in the file for Gaussian output, here named myjob.log. Only the first and last few lines appear 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/bell/myusername/gaussian/Gau-7781.inp -scrdir=/scratch/bell/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:
bell-a012.rcac.purdue.edu
bell-a012.rcac.purdue.edu
bell-a012.rcac.purdue.edu
bell-a012.rcac.purdue.edu
bell-a012.rcac.purdue.edu
bell-a012.rcac.purdue.edu
bell-a012.rcac.purdue.edu
bell-a012.rcac.purdue.edu

Examples of Gaussian SLURM Job Submissions

Submit job using 128 processor cores on a single node:

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subg16 myjob  -N 1 -n 128 -t 200:00:00 -A myqueuename

Submit job using 128 processor cores on each of 2 nodes:

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subg16 myjob -N 2 --ntasks-per-node=128 -t 200:00:00 -A myqueuename

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

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#!/bin/bash 

#SBATCH -A myqueuename  # Queue name(use 'slist' command to find queues' name)
#SBATCH --nodes=1       # Total # of nodes 
#SBATCH --ntasks=64     # Total # of MPI tasks
#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

For more information about Gaussian:

Back to the Specific Applications section