[Pw_forum] ph.x - from broyden : error ...

[Katalin Gaal-Nagy]

Dear Paolo,

thanks for your answer!
I will see what I can do by changing something in the routine.

All the best,
Katalin



On Wed, 14 Nov 2007, Paolo Giannozzi wrote:

>
> On Nov 14, 2007, at 13:25 , Katalin Gaal-Nagy wrote:
>
>> once again a question about a crashed phonon job...
>> It happened to me as it happened to Marcel Mohr (30/10/2007), that a
>> phonon calculation crashed and the recover did not work ... well,
>> that's
>> the question.
>>
>> In my case the original calculation ended because of
>>       from davcio : error #        99
>>       i/o error in davcio
>
> it looks like the disk is full or, worse, faulty...
>
>> Do I have to restart the calculation from scratch or is there some
>> way to
>> recover it avoiding this error? Maybe it would be enough to restart
>> the
>> calculation of Representation 62 from scratch by deleting/editing some
>> files in the tmp_dir?
>
> the way restart is currently implemented makes it very hard to deal
> with a case like yours. First of all, files with information on the
> status
> of the calculation are unformatted; second, the overall logic is
> complicated
> and one is never sure what has been already done and what hasn't.
> Until the day somebody with enough good will and knowledge will
> need to restart long phonon runs in a reliable way, the phonon restart
> procedure will stay the way it is, i.e., adventurous.
>
> In my opinion, your best chance is to modify the routine
> PH/phq_recover.f90 so that the code restarts from the
> beginning of the current mode (the one where the code
> crashed). I vaguely remember that there was a potential
> problem with some pieces of the dynamical matrix (dyn0
> and the like) but I don't remember exactly what it was.
>
> Paolo
> ---
> Paolo Giannozzi, Dept of Physics, University of Udine
> via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
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