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

[Katalin Gaal-Nagy]

Dear all,

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 bcause of



...
      Representation # 62 mode #  62

      Self-consistent Calculation

       iter #   1 total cpu time :    61.8 secs   av.it.:   3.0
       thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.819E-11

       iter #   2 total cpu time :    62.0 secs   av.it.:  16.0
       thresh= 0.286E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.134E-11

       iter #   3 total cpu time :    62.1 secs   av.it.:  17.0
       thresh= 0.116E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.122E-12

       iter #   4 total cpu time :    62.3 secs   av.it.:  17.0
       thresh= 0.349E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.989E-14
  IOS = 38


%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
      from davcio : error #        99
      i/o error in davcio

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

      stopping ...





I tried a restart and got




...
      Representation # 62 mode #  62

      Self-consistent Calculation


%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
      from broyden : error #         4
      factorization

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

      stopping ...




Since ph.x recognized correctly that the first 61 representations have 
already been calculated, I don't think that it is a restart problem. I 
don't think neither that there is a problem with the input, since
I did similar calculations without any problems using the same PS and 
parameters for a slightly different configuration of the molecule.

What I found in the archive is, that the first error is due to some 
in/out, maybe diskspace, network, or whatever. The second due to the 
matrix factorization, maybe due to reading a corrupt file.

My question is now:
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?

Any hint is welcome!

All the best,
Katalin




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, >>>>>>>             Katalin Gaal-Nagy              <<<<<<< ,
,                      Phys.Dept./INFM                       ,
,                    University of Milan                     ,
,                      Via Celoria 16                        ,
,                     +39 02 50317377                        ,
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, >>>>>>> katalin.gaal-nagy at physik.uni-regensburg.de <<<<<<< ,
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, >>>>>>>   Don't dream your life, live your dream   <<<<<<< ,
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