[CP2K:3221] Re: Restart file

hut... at pci.uzh.ch hut... at pci.uzh.ch
Thu Apr 28 09:36:16 UTC 2011


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.


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


Thanks a lot for your reply. But I don't think I understand. I
believed that adding

within the MD subsection and


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?


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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