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

[Giuseppe Mattioli]

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



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