[QE-users] Cannot restart pw.x for BOMD calculation

[Abhirup Patra]

Thank you very much. This is very helpful. I will try with 6.6 then.

Best,
Abhirup
----------------------------------------------------------------------------------------------
Abhirup Patra
Postdoctoral Research Fellow
Department of Chemistry
University of Pennsylvania


On Mon, Dec 7, 2020 at 11:33 AM Giuseppe Mattioli <
giuseppe.mattioli at ism.cnr.it> wrote:

>
> Dear Abhirup
> AFAIK, you can restart a pw.x calculation only if the previous run has
> a clean exit. If you need more time than that allowed by queues, then
> you should use the max_seconds option (with a max_seconds slightly
> lower than the expected queue walltime, because the code must have the
> time to finish what it is doing and to save all files for restart) to
> induce a clean exit of the code. Maybe this has been changed in the
> latest 6.6 version, but even in this case I do not know whether a
> "broken" BOMD calculation can be restarted or not.
> HTH
> Giuseppe
>
> Quoting Abhirup Patra <abhirupp at sas.upenn.edu>:
>
> > Dear Users and Developers,
> >
> > I am trying to restart a BOMD calculation with QE-6.4.1 for metal which
> was
> > stopped initially due to walltime. I am using the "restart" tag and the
> > same input as the initial run, however, I am getting the following error
> -
> >
> >
> > Program aborted. Backtrace:
> > PARSE_ERR
> > 81 runParser
> >
> > Is there anything else I should be doing? Does wall time exceed
> considered
> > as a "proper stop" for BOMD?
> >
> > Best,
> > Abhirup
> >
> >
> ----------------------------------------------------------------------------------------------
> > Abhirup Patra
> > Postdoctoral Research Fellow
> > Department of Chemistry
> > University of Pennsylvania
>
>
>
> GIUSEPPE MATTIOLI
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> E-mail: <giuseppe.mattioli at ism.cnr.it>
>
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