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Gaussian 16 User Guide

There is an issue with Gaussian where it runs multiple threads, effectively utilising all available resources on the host. For this reason, please ensure Gaussian is submitted with the BSUB -x directive set in your job script, giving you exclusive access to the allocated host. 

Submit script

A basic job script would look like the following  script - called gaussian.bsub:

  • This one uses a node exclusively (the preferred option).  It might take longer to get started because it has to wait for a node to be free
  • in order to run in parallel within the node, the line %nprocshared=8 must be included in the Gaussian input file, where the number is up to the maximum cores available on the node

 

#!/bin/sh

#BSUB -q long-eth
#BSUB -x
#BSUB -R 'span[ptile=24]'

#BSUB -R "rusage[mem=25600]"

#BSUB -M 25600

#BSUB -oo Gauss.%J.out
#BSUB -eo Gauss.%J.err
#BSUB -J Gaussian16
. /etc/profile

module add gaussian/16B01

g16 gauss_opt.inp

  • This one runs across 8 slots - you can change that up to 24 slots
  • for this more limited parallel run %nprocshared must equal BSUB -n value

 

#!/bin/sh
#BSUB -q long-eth

#BSUB -n 8

#BSUB -R 'span[ptile=24]'

#BSUB -R "rusage[mem=25600]"

#BSUB -M 25600

#BSUB -J Gauss16

#BSUB -oo Gauss.%J.out
#BSUB -eo Gauss.%J.err

#BSUB -N

. /etc/profile

 

module add gaussian/16B01

 

g16 filename.inp


This can then be submitted as follows:

bsub < gaussian.bsub

Gaussian module file

-------------------------------------------------------------------
/gpfs/software/mod/rules/che/gaussian/16B01:

module-whatis   "Gaussian 16 B01"

set             root            /gpfs/software/gaussian/16-b01

setenv         g16root /gpfs/software/gaussian/16-b01
setenv         GAUSS_SCRDIR /local/
setenv         GAUSS_EXEDIR /gpfs/software/gaussian/16-b01/g16/bsd:/gpfs/softw
are/gaussian/16-b01/g16/local:/gpfs/software/gaussian/16-b01/g16/extras:/gpfs/so
ftware/gaussian/16-b01/g16
setenv         GAUSS_ARCHDIR /gpfs/software/gaussian/16-b01/g16/arch
setenv         GAUSS_LEXEDIR /gpfs/software/gaussian/16-b01/g16/linda-exe
setenv         GV_DIR /gpfs/software/gaussian/16-b01/gv
setenv         _DSM_BARRIER SHM
setenv         PGI_TERM trace,abort
setenv         G16BASIS /gpfs/software/gaussian/16-b01/g16/basis
setenv         GAUSS_BSDDIR /gpfs/software/gaussian/16-b01/g16/bsd
append-path     PATH /gpfs/software/gaussian/16-b01/g16/bsd:/gpfs/software/gaus
sian/16-b01/g16/local:/gpfs/software/gaussian/16-b01/g16/extras:/gpfs/software/g
aussian/16-b01/g16:/gpfs/software/gaussian/16-b01/gv
prepend-path     LD_LIBRARY_PATH /gpfs/software/gaussian/16-b01/g16/bsd:/gpfs/so
ftware/gaussian/16-b01/g16/local:/gpfs/software/gaussian/16-b01/g16/extras:/gpfs
/software/gaussian/16-b01/g16
append-path     LD_LIBRARY_PATH /gpfs/software/gaussian/16-b01/gv/lib

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Using Gaussview

You will need to set the X display to your local machine. This is dependent on your PC - see Connecting to hpc.uea.ac.uk

If you connect from a linux machine you need to connect to HPC using ssh -Y <your userid>@hpc.uea.ac.uk.

Start an Xinteractive session, add the gaussview module, then start gaussview.

[cc@login00 ~/UserJobs/gaussian]$ Xinteractive -x
Job <49536> is submitted to queue <interactive>.
<<waiting for dispatch >>
<<starting on e0033>>
[cc@e0033 ~]$ module add gaussview
[cc@e0033 ~]$ gview

If you are using a windows pc, you will need to use Xming, log in with putty and X11 forwarding set . Start an Xinteractive session, add the gaussview module, then start gaussview.

[cc@login00 ~/UserJobs/gaussian]$ Xinteractive -x
Job <49536> is submitted to queue <interactive>.
<<waiting for dispatch>>
<<starting on e0033>>
[cc@e0033 ~]$ module add gaussview
[cc@e0033 ~]$ gview -soft