[gpaw-users] Restarting an optimization run

[Nichols A. Romero]

JJ,

I deal with it by not allowing it to happen.
http://en.pastebin.ca/2303447

Basically, I use the requested scheduler time (PBS, LSF, or whatever) and use that as a parameter to an observer.


----- Original Message -----
> From: "Jens Jørgen Mortensen" <jensj at fysik.dtu.dk>
> To: gpaw-users at listserv.fysik.dtu.dk
> Sent: Wednesday, January 16, 2013 10:34:27 AM
> Subject: [gpaw-users] Restarting an optimization run
> Hi!
> 
> I'd like to know how people continue optimization runs with GPAW that
> are killed in the middle of a force-calculation.
> 
> Do you have some if-else magic in your script to handle both the first
> run and a continuation run or do just edit the first script to start
> from the last image in the trajectory file form the previous run?
> 
> Do you worry about not repeating the force-calculation for the last
> image in the trajectory file you continue from? If yes, how?
> 
> Jens Jørgen
> 
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-- 
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