[phenixbb] automating setting up parallel refinement jobs

Pavel Afonine pafonine at lbl.gov
Thu Feb 17 16:39:16 PST 2011

  Hi Kendall,

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!

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