laksh... at gmail.com
Wed Apr 27 05:09:01 CEST 2011
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.
> 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
> estimate the wall time for that, plus a safety margin.
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