[Pw_forum] davcio error in phonon restart

[Pietro Delugas]

Dear Claudio

probably your first calculation terminates regularly and, on exit, 
deletes  the .prd files.  You could try to run  the first calculation 
setting last_irrep = 3 and impose an earlier termination setting 
max_seconds to some lapse that it is just enough to compute the first 2 
irreps.

Other option: try to comment  the call to clean_pw_ph at line 135 of 
PHonon/PH/do_phonon, ( keep the label (100) and put there a CONTINUE ). 
Note that in this case the code should work only if you are computing 
phonons at one q point as it the case of your input.

  regards - Pietro


On 10/12/2017 16:23, Claudio Perottoni wrote:
>
> Dear all,
>
> After successfully running a phonon calculation restricted to the 
> first two irreducible representations and including Born effective 
> charges calculation I set a restart calculation aiming to timing 
> execution for continuing calculations on a grid. However the restart 
> calculation starts well, I am invariably having davcio errors, as 
> described below.
>
> Here is the first ph.x input file, running of which went well up to 
> completion,
>
>  &inputph
>   tr2_ph=1.0d-16,
>   prefix='0gpa',
>   ldisp=.true.,
>   nq1=1, nq2=1, nq3=1,
>   lqdir=.true.,
>   recover=.true.,
>   low_directory_check=.true.,
>   start_irr=1,
>   last_irr=2,
>   outdir='/scratch/files/',
>   fildyn='0gpa.dyn.xml'
>  /
>
> and here is the ph.x input file aiming to restart the calculation for 
> just the third irrep,
>
>  &inputph
>   tr2_ph=1.0d-16,
>   prefix='0gpa',
>   ldisp=.true.,
>   nq1=1, nq2=1, nq3=1,
>   lqdir=.true.,
>   recover=.true.,
>   low_directory_check=.true.,
>   start_irr=3,
>   last_irr=3,
>   outdir='/scratch/files/',
>   fildyn='0gpa.dyn.xml'
>  /
>
> After a while, the code complains about reading .prd files (these 
> files are present in the scratch forlder, but their sizes is 0 kB). 
> This is an excerpt from the final part of the output file:
>
> ...
>
>            atom    132   O
>       Ex  (       -2.70236        1.79240       -1.48478 )
>       Ey  (        1.35871       -1.59983        1.00027 )
>       Ez  (       -1.63036        1.25886       -2.41541 )
>
>
>      Representation #  3 mode #   3
>
>      Self-consistent Calculation
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      Error in routine davcio (25):
>      error while reading from file "/scratch/files/_ph0/0gpa.prd82"
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>      stopping ...
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      Error in routine davcio (25):
>      error while reading from file "/scratch/files/_ph0/0gpa.prd20"
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>      stopping ...
>
> The calculation is being running with MPI-enabled ph.x and the error 
> occurs no matter the number of processes is different of it is the 
> same as in the previous ph.x run. Every test was executed with a fresh 
> and unique temporary directory, whose files where copied from the 
> scratch folder as left after the successful ph.x run for the two first 
> irreps. I am using the master branch of QE from 
> https://github.com/QEF/q-e. Tests performed with earlier versions of 
> QE-6.2 gave the same error.
>
> I would be glad to hear any suggestion on how to proceed with the ph.x 
> restart calculation while avoiding these errors.
>
> Best regards,
>
> Claudio
>
> -- 
> *********************************************************************
> Claudio A. Perottoni
>
> Universidade de Caxias do Sul
> Rua Francisco Getulio Vargas, 1130
> 95070-560 Caxias do Sul - RS - Brazil
>
> http://www.researcherid.com/rid/B-8409-2008
> *********************************************************************
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