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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 as of 17th Aug 2018. Previously installed 2012 & 2016 versions no longer work.
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
To access the software you must first load the modulefile:
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 #$ -S /bin/bash #$ -cwd # Job will run from the current directory #$ -V # Job will inherit current environment settings 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 eight threads:
#!/bin/bash #$ -S /bin/bash -cwd -V #$ -pe smp.pe 8 export OMP_NUM_THREADS=$NSLOTS MOPAC2016.exe mydataset
MOPAC2016 on GPUs
Unfortunately the 32 bit version cannot take advantage of GPUS. The 64 bit version which can is incompatible with the CSF.
Further info
Updates
7 Aug 2017 – Version 2016-64bit-17.210 installed.