[phenixbb] automating setting up parallel refinement jobs

Kendall Nettles knettles at scripps.edu
Thu Feb 17 17:08:02 PST 2011

Hi Pavel, the time is not CPU time, its cut and pasting. Other responses to follow. 

On Feb 17, 2011, at 7:38 PM, Pavel Afonine wrote:

>  Hi Kendal,
> one day there will be a new keyword: strategy=auto
> which would do as much automatic decisions as possible.
>>   and expect to spend maybe 8 hours generating TLS groups
> I've never seen phenix.find_tls_groups running more than a few minutes 
> on one CPU for a huge structure (it takes seconds for small to medium 
> structures, and may take a minute for large ones).
>> I don't see a way to select different TLS groups. I really prefer to test different ones myself for comparison, at least to convince myself that the auto selection is superior. We see big differences from optimizing TLS group number. Right now I am asking TLSMD to generate all these tls files, copying them to my desktop, copying to parameter files. Help!
> I wrote phenix.find_tls_groups to avoid the tedium of doing this. If you 
> find a problem using phenix.find_tls_groups (as part of your systematic 
> tests) please let me know.
> Good luck!
> Pavel.
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