[QE-users] Problems with DFT + U Calculations: Fatal error in PMPI_Bcast

[Paolo Giannozzi]

>From the FAQ: "Mysterious, unpredictable, erratic errors in parallel
execution are almost always coming from bugs in the compiler or/and in the
MPI libraries and sometimes even from flaky hardware."
If the error is not reproducible on a different machine, the above
statement applies. I couldn't reproduce any errors - apart from lack of
convergence - but your job takes too much time for extensive testing

Paolo

On Wed, Oct 24, 2018 at 2:56 PM arini kar <arini.kar at gmail.com> wrote:

> Dear Sir,
>
> The error arises in the middle during any scf iteration. In some of the
> calculations, the error arises during the last scf calculation while in
> some other it arises in the middle of the run.
>
> Is it due to some issues with parallelization? If so then what would be
> the appropriate parallelization? I am currently using the default
> parallelization.
>
> Regards
> Arini Kar
> M.Sc.-Ph.D.
> IIT Bombay
> India
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-- 
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
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