[Pw_forum] davcio error in phonon restart

[Claudio Perottoni]

Dear Pietro,

Thank you very much for your help. I am already running ph.x with 
do_phonon.f90 edited at line 135 as you suggested!!

Best regards,

Claudio


Em 10-Dec-17 17:55, Pietro Delugas escreveu:
>
> 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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-- 
*********************************************************************
Cláudio A. Perottoni

Universidade de Caxias do Sul
Rua Francisco Getúlio Vargas, 1130
95070-560 Caxias do Sul - RS - Brazil

http://www.researcherid.com/rid/B-8409-2008
*********************************************************************



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