[Pw_forum] A "relax" input runs on CPU (pw.x) but not on CPU-GPU (pw-gpu.x)

[Reza Behjatmanesh-Ardakani]

 Dear Uses,
I have sent this error to the QE-GPU forum nearly 2 weeks ago; however, I didn't receive any reply. Maybe in QE forum one can help, so I repeat here:


 I parepared an input for relaxation of carbon nanotube that
 is in periodic form only in one-dimension with carbon
 monoxide in it.
 While it runs with pw.x, it encounter with error by pw-gpu.
 Both programs are on the same machine, but in different
 directory ( pw.x is in espresso-5.0.3, pw-gpu is in
 espresso-503).
 I installed the patch files on both programs. I used MPICH
 and ifort (comoserxe 2013 update 2) for both.
 I compiled pw-gpu.x without magma, as I saw some errors
 such as cdiaghg error related to it.
 I used core-i7 and GTX-660Ti, all for test. I used pw-gpu.x
 on this system to run 1*1*3 supercell of carbon nanotube
 without any problem.
 The only difference of this new input with its pure form
 comes back to the presence of CO inside it and vacuum in x
 and y direction.
 My GPU has only 2G and my system has 8G (the system is only
 for test). 
 I attached both input and outputs (output of pw-gpu.x comes
 with error before starting diagonalization step, but the
 output of pw.x has no problem. 
 However, I canceled the pw.x when I ensured that everything
 is ok due to its high cpu-time on core-i7).
 
 
 I will thank if anybody can help.
 
 With the Best Regards
 
 Reza Behjatmanesh-Ardakani
 Associate Professor of Physical Chemistry  
 
Address:
    Department of Chemistry,
    School of Science,
    Payame Noor University (PNU),
    Ardakan,
    Yazd,
    Iran.
 
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