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

[Nichols A. Romero]

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