[QE-users] [QE-GPU] Phonon calculation freezing without explanation

[Owens, Jonathan (GE Vernova, US)]

Hello,

QE Version: 7.0-GPU

I am trying to run a phonon calculation on a ~192 atom system. The calculation stops, without explanation, after the lines:

     Representation   573      1 modes -  To be done

     Representation   574      1 modes -  To be done

     Representation   575      1 modes -  To be done

     Representation   576      1 modes -  To be done

I’ve waited up to a few hours, but nothing more ever seems to happen, including disk I/O.

I had tried the same calculation for a similar, but different system and the same thing happened. I also found this previous post (https://lists.quantum-espresso.org/pipermail/users/2020-February/044022.html) but there didn’t seem to be a resolution to Sayan’s problem.

Here are some links to the various input/output files:


  *   PW input: pw.in<https://github.com/jonathan-owens/qe-help/blob/fb852892247df2dc407d2c9462a206a4e928ac40/pw.in>
  *   PW output: pw.out<https://github.com/jonathan-owens/qe-help/blob/fb852892247df2dc407d2c9462a206a4e928ac40/pw.out>
  *   PH input: ph.in<https://github.com/jonathan-owens/qe-help/blob/fb852892247df2dc407d2c9462a206a4e928ac40/ph.in>
  *   PH output: ph.out<https://github.com/jonathan-owens/qe-help/blob/fb852892247df2dc407d2c9462a206a4e928ac40/ph.out>

Thank you for any help you can provide!

Jon Owens, PhD (he/him)
Lead Scientist – Material Chemistry and Physics
GE Vernova Advanced Research Center

M +1 518 703 1441
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