[phenixbb] Output for den optimization runs

Jeff Headd jjheadd at lbl.gov
Mon Jan 9 14:37:57 PST 2012


Hi Francis,

At the moment the only way to change the starting temperature is to do
so in the 'tardy' scope. This would look like:

refinement {
  tardy {
    start_temperature_kelvin = 2500
    final_temperature_kelvin = 300
  }

Adding DEN-specific control is on my to-do-list.

Jeff

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 ?
>
> F
>
> 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.
>>
>> Jeff
>>
>> 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.
>>>
>>> Thanks!
>>>
>>> F
>>>
>>> ---------------------------------------------
>>> Francis E. Reyes M.Sc.
>>> 215 UCB
>>> University of Colorado at Boulder
>>>
>>>
>>>
>>>
>>>
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