[gpaw-users] Restarting an optimization run

[Nichols A. Romero]

I should add that this method is clearly not fault tolerant, is that what your are thinking of? For example, some node has an error in the middle of a force evaluation which brings down the whole code.

----- Original Message -----
> From: "Nichols A. Romero" <naromero at alcf.anl.gov>
> To: "Jens Jørgen Mortensen" <jensj at fysik.dtu.dk>
> Cc: gpaw-users at listserv.fysik.dtu.dk
> Sent: Wednesday, January 16, 2013 10:49:38 AM
> Subject: Re: [gpaw-users] Restarting an optimization run
> 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
> >
> > _______________________________________________
> > gpaw-users mailing list
> > gpaw-users at listserv.fysik.dtu.dk
> > https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
> 
> --
> 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
> 
> 
> _______________________________________________
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> gpaw-users at listserv.fysik.dtu.dk
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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