[Pw_forum] Ab-initio MD calculations wont stop after reaching nstep

[Paolo Giannozzi]

I vaguely remember that some MD calculations were not stopping as expected.
I think this was fixed in more recent versions of QE.

Paolo

On Sat, Jun 11, 2016 at 8:52 PM, Hooman Yaghoobnejad Asl <hynr8 at mst.edu> wrote:
> Greetings,
>
> I've started an AIMD calculation (e.g. using pw.x and not cp.x) and set the
> total number of steps to 2000 in the $control Namelist. However the
> calculation wont stop after reaching the nstep limit. Can anyone please
> provide a reason for that? any help is greatly appreciated. a copy of the
> input and the summary of steps are attached. I'm using PWSCF v.5.2.0.
>
> P.S. I had to restart the run three times to continue from the interrupted
> previous runs.
> --
> Hooman Yaghoobnejad
> Ph.D. Department of Chemistry
> Missouri University of Science and Technology
> Rolla, MO 65401
> USA
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum



-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222