[phenixbb] Output for den optimization runs
jjheadd at lbl.gov
Mon Jan 9 14:37:57 PST 2012
At the moment the only way to change the starting temperature is to do
so in the 'tardy' scope. This would look like:
start_temperature_kelvin = 2500
final_temperature_kelvin = 300
Adding DEN-specific control is on my to-do-list.
On Mon, Jan 9, 2012 at 2:23 PM, Francis E Reyes
<Francis.Reyes at colorado.edu> wrote:
> Is there an option to specify the starting torsion simulated annealing temperature when den.optimize=True ?
> On Jan 9, 2012, at 10:45 AM, Jeff Headd wrote:
>> Hi Francis,
>> Each DEN optimization step outputs a lot of information, so at present
>> the code suppresses that information and only a summary will be
>> printed at the conclusion of optimization.
>> I can add an option for verbose output, though if the job is running
>> on multiple cores the logs would need to be written after all jobs
>> have completed for the output to be readable.
>> On Mon, Jan 9, 2012 at 9:39 AM, Francis E Reyes
>> <Francis.Reyes at colorado.edu> wrote:
>>> Is there a refine.log for each den (gamma, weight) optimization? I can't seem to find one anywhere and I'm curious to see how it's doing.
>>> Francis E. Reyes M.Sc.
>>> 215 UCB
>>> University of Colorado at Boulder
>>> phenixbb mailing list
>>> phenixbb at phenix-online.org
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