[phenixbb] weight optimization in refinement

Alexei Gorelik alexei.gorelik at mail.mcgill.ca
Fri Nov 22 11:33:57 PST 2019

What I meant is, phenix.refine seems to run a number of optimization threads (usually 10-14) independent of the number of cores specified (for example, 4 or 8). If i specify 8 cores, is there a way to force it to run 8 weight optimizations?

On Nov 22, 2019 1:24 PM, Pavel Afonine <pafonine at lbl.gov> wrote:
Hi Alexei,

Is there a setting to control the number of parallel weight optimization threads in phenix.refine?

nproc parameter controls number of CPUs to be used in weight optimization.

Also, is there a way to force phenix.refine to perform global real-space refinement (rsrg)?

No. There is some built-in logic, phenix.refine does it when these conditions are met and it can un-do the result if it is not an improvement.

Is there particular need to do this in your context?


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://phenix-online.org/pipermail/phenixbb/attachments/20191122/8956f07e/attachment.htm>

More information about the phenixbb mailing list