[gpaw-users] [alcf-support #66989] Printing Final Energy of an Optimization

[Ask Hjorth Larsen]

Hi Glen

On Tue, 15 Mar 2011, Nichols A. Romero wrote:

> Glen,
>
> Thanks for sending this to support :^)
>
> I don't know off hand. I recommend asking this to the gpaw-users
> mailing list. Include the relevant portion of your submission
> script.
>
> I am going to close this ticket.
>
> ----- Original Message -----
>> User info for gferguson at anl.gov
>> =================================
>> Username: gafergus
>> Full Name: Glen Ferguson
>> Projects: Mat_Design_alcc,materialsdesign
>> ('*' denotes INCITE projects)
>> =================================
>>
>>
>> One more question before I learn how to restart a job. Is it possible
>> to get the final energy of an optimization to print? I'm reading the
>> ase.optimize.optmize class and the the ase.optimize.bfgs class but I
>> can't find a variable or function that would allow the final energy to
>> be printed. I could use the atoms.get_potential_energy() function but
>> it looks like this would recalculate the energy which is a waste of
>> processor time. Is there an easy why to do this?
>>
>> Thanks,
>> Glen Ferguson
>> Material Science Division
>> Argonne National Lab
>
> -- 
> Nichols A. Romero, Ph.D.
> Argonne Leadership Computing Facility
> Argonne National Laboratory
> Building 240 Room 2-127
> 9700 South Cass Avenue
> Argonne, IL 60490
> (630) 252-3441
>
> _______________________________________________
> gpaw-users mailing list
> gpaw-users at listserv.fysik.dtu.dk
> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
>

The forces should be cached from the previous call, so get_forces() should 
not trigger a recalculation unless the atoms have been moved since the 
last step.  (It could be that some optimizer misbehaves and moves the 
atoms after the last force evaluation, thus eliminating the cached forces, 
but if so it should be considered a bug.)

Regards
Ask