[Pw_forum] davcio error in phonon restart

[Claudio Perottoni]

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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