Resume optimization

[meena]

I had put a job for optimization  on putty (ATK) with a  walltime of  240 hrs (10 days).. If the structure is not optimized within 10 days  then it will start from the beginning. Is there any way in which we can resume the optimization from the point it had stopped..

Thanks & Regards
 

[asanchez]

The best solution is to use the checkpoint file:

http://quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.checkpointhandler.html

By default it saves to the computer's temp folder (as stated in the manual entry). The exact name of the file is in the standard output IIRC. It's good practice to specify a checkpoint file location yourself for long runs. This post might be of help as well:

http://quantumwise.com/forum/index.php?topic=3434.msg15719#msg15719

If you don't have the checkpoint file anymore for whatever reason, you can get the latest structure that was printed in the standard output and use those coordinates as a starting point.

Hope this helps

[Anders Blom]

Also see the aptly named tutorial "Restarting stopped calculations"
http://quantumwise.com/publications/tutorials/item/502-restarting-stopped-calculations