mopac
Overview
MOPAC is a semiempirical quantum chemistry software package for the prediction of chemical properties and modeling of chemical reactions.
Version 2016-18.08 is available.
Restrictions on use
All users must agree to abide by the MOPAC End User Agreement.
MOPAC is for academic, not for profit use only.
All users must cite their use of the software in publications. The correct citation to use is given at the start of the output file of every job.
You must be in the mopac group to access it. Please email its-ri-team@manchester.ac.uk to be added to the group.
Set up procedure
We now recommend loading modulefiles within your jobscript so that you have a full record of how the job was run. See the example jobscript below for how to do this. Alternatively, you may load modulefiles on the login node and let the job inherit these settings.
To load the modulefile use this command:
module load apps/binapps/mopac/2016-64bit-18.08
Running the application
Please do not run MOPAC on the login node. Jobs should be submitted to the compute nodes via batch.
Serial batch job submission
Make sure you have the modulefile loaded then create a batch submission script, for example:
#!/bin/bash --login #$ -cwd # Job will run from the current directory module load apps/binapps/mopac/2016-64bit-18.08 MOPAC2016.exe mydataset
where mydataset is replaced with the name of your .mop, .arc, or .dat without the suffix.
Submit the jobscript using:
qsub scriptname
where scriptname is the name of your jobscript.
Parallel batch job submission
MOPAC2016 can run in threaded mode; see the documentation. E.g. for four threads:
#!/bin/bash --login #$ -pe smp.pe 4 module load apps/binapps/mopac/2016-64bit-18.08 export OMP_NUM_THREADS=$NSLOTS MOPAC2016.exe mydataset
where mydataset is replaced with the name of your .mop, .arc, or .dat without the suffix.
Submit the jobscript using:
qsub scriptname
where
Serial (1-core) Interactive Jobs
To schedule a serial interactive job run the following command on the login node (not in a jobscript):
qrsh -l short
This will log you in to a compute node where you can run Mopac in an interactive manner. Please note you will still need to use the module command to set up applications as usual. Interactive sessions are limited to 1 hour.
Parallel (multi-core) Interactive Jobs
To schedule a multi-core interactive job run the following command on the login node:
qrsh -l short -pe smp.pe 2
#
# Number of cores
You will be logged in to a compute node where you can run Mopac in an interactive manner and will have access to 2 CPU cores (in this example) and 4GB per core. You should ensure any applications you run use only the number of cores reserved for you. Please note you will still need to use the module command to set up applications as usual as well setting the following variable export OMP_NUM_THREADS=$NSLOTS . Interactive sessions are limited to 1 hour.