Restart file

LS laksh... at gmail.com
Thu Apr 28 15:28:39 CEST 2011


Thank you very much. It works!

LS

On Apr 28, 4:36 am, hut... at pci.uzh.ch wrote:
> Hi
>
> if you set WALLTIME correctly, the program will end gracefully
> and the ADD_LAST keyword in the RESTART section should force
> a new restart file at this point.
>
> regards
>
> Juerg Hutter
>
> --------------------------------------------------------------
> Juerg Hutter                         Phone : ++41 44 635 4491
> Physical Chemistry Institute   FAX   : ++41 44 635 6838
> University of Zurich               E-mail:  hut... at pci.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zurich, Switzerland
> ---------------------------------------------------------------
>
> -----cp... at googlegroups.com wrote: -----
>
> To: cp2k <cp... at googlegroups.com>
> From: LS
> Sent by: cp... at googlegroups.com
> Date: 04/27/2011 05:09AM
> Subject: [CP2K:3221] Re: Restart file
>
> Hi!
>
> Thanks a lot for your reply. But I don't think I understand. I
> believed that adding
>  &PRINT
>  FORCE_LAST .TRUE.
>  &END PRINT
>
> within the MD subsection and
>
> &PRINT
> &RESTART
> ADD_LAST NUMERIC
> &END RESTART
> &END PRINT
>
> within the MOTION subsection will write down the restart file when the
> program stops due to the abrupt end of the program (due to end in wall
> time). But I don't see the restart file in my output. Could you please
> explain how I can obtain that?
>
> Thanks
> LS
>
> On Apr 25, 1:47 pm, Axel <akoh... at gmail.com> wrote:
>
> > check out this flag.
>
> >http://cp2k.berlios.de/manual/CP2K_INPUT/GLOBAL.html#desc_WALLTIME
>
> > however, you have to be careful to make sure that you have sufficient slack
> > time included that is needed for (parallel) startup and to finish whatever
> > submodule is executed until the wall time is checked inside of cp2k again.
>
> > other than that, it is usually easier to run in fixed length chunks and
> > then
> > estimate the wall time for that, plus a safety margin.
>
> > axel.
>
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