[Wien] How to perform scf cycles in a queueing system and with parallel execution

[Peter Blaha]

See www.wien2k.at/reg_users/faq   (examples for pbs and loadleveler; but 
SGE is very similar).

Hofer, Werner schrieb:
> Maybe someone has gone through the routine already and can help. We run 
> Wien2k on an Intel cluster under a sun gridengine. Every job has to be 
> submitted.
>  
> How would we set up a script/environment for such a case? The main 
> problem seems to be the self-consistency cycle, since everything else 
> can be done via the web interface.
>  
> Thanks for your help, Mario
>  
>  
> Mario Gattobigio
> Surface Science Research Centre
> University of Liverpool                                
> email:m.gattobigio at liverpool.ac.uk
> Liverpool L69 3BX                              
> 
> 
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                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WWW: 
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