restart

Run-time issues concerning Yambo that are not covered in the above forums.

Moderators: Daniele Varsano, andrea marini, Conor Hogan, myrta gruning

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kazemoor
Posts: 37
Joined: Tue Jun 22, 2010 6:27 am

restart

Post by kazemoor » Mon Sep 20, 2010 8:17 am

Dear All
Could yambo continue from restart like espresso ? if yes , how?
I use p6 machines that the running time is 24 hours and for GW calculation I need more time, but with this limitation , I couldn't do GW.
Best
Ali Kazempour, Isfahan Univ. Of Tech. ,Iran

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myrta gruning
Posts: 305
Joined: Tue Mar 17, 2009 11:38 am
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Re: restart

Post by myrta gruning » Mon Sep 20, 2010 9:05 am

Dear Ali

Could yambo continue from restart like espresso ? if yes , how?


Yes, it can for some part and it is automatic:
During those calculations beside the SAVE directory you will have a RESTART directory. If the calculation ends the RESTART folder is deleted, if instead does not, the RESTART calculation stays. If you relaunch yambo, it checks whether there is a RESTART directory and in case restart the calculation from where it was stopped.

I use p6 machines that the running time is 24 hours and for GW calculation I need more time, but with this limitation , I couldn't do GW.

Specifically about GW, the restart is just for the calculation of the screening, while there is no restart for the actual calculation of the QP corrections (as far as I know). Though for this part is very rare that the correction on a single DFT state takes more than 24h (at least never happened to me), so you may divide your job to calculate groups of QP corrections so that the job lasts less than 24h.

I hope this is clear. Let me know if you have any doubt.

Regards,
Myrta
Dr Myrta Grüning
Atomistic Simulation Centre
Queen's University Belfast - Northern Ireland

http://www.researcherid.com/rid/B-1515-2009

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