NCI Help

Page tree

On this page

Usage

To use Molpro, load the Molpro module with the command

$ module load molpro/2019.2

See here for more information about modules.

Here is an example of running a molpro input deck under the PBS queueing system. The jobscript is called molpro_job.sh and will run an input deck on 12 processors requiring 48Gb of memory, and 100Gb of scratch area for integrals and temporary files.

#!/bin/bash

#PBS -l ncpus=12
#PBS -l walltime=24:00:00
#PBS -l mem=48Gb
#PBS -l jobfs=200gb
#PBS -l software=molpro
#PBS -l wd

# Load module, always specify version number.
module load molpro/2019.2

# Must include `#PBS -l storage=scratch/ab12+gdata/yz98` if the job
# needs access to `/scratch/ab12/` and `/g/data/yz98/`. Details on:
# https://opus.nci.org.au/display/Help/PBS+Directives+Explained

molpro -n $PBS_NCPUS -o output input.inp

To submit the job to the PBS queueing system, issue the command

$ qsub molpro_job.sh

There is no limit to the number of processors that can be requested but always choose the best number of processors appropriate for your job (this knowledge will come with experience). 

The memory card in molpro corresponds to per core and the way the program distributes data, needs to be multiplied by the number of processors to give the total amount of memory to request. 

 Therefore, the memory specification corresponding to a full-node (48 processors) of Gadi is:

  •  memory,500,M