[QE-users] pw.x stuck.

[Giuseppe Mattioli]

Dear Hud (please sign always with full name and scientific affiliation  
the posts to this forum, we appreciate it)
It is impossible to help you if you don't post the input of your  
calculation and the relevant part of your output (where does the code  
stop?). Is there any system error like a segfault printed, e.g., in a  
nohup.out file? It is primarily important to look into such kind of  
information, in order to see if the error is reproducible on different  
machines/architectures or by using different compilers/libraries.
HTH
Giuseppe

Quoting "H1 at GMAIL" <hudwahab at gmail.com>:

> Hello
> I run on 6.1-serial. My pw.x scf runs ok with small size systems 2  
> atoms, but nothing happens when scaled to 4x4 or 32 atoms. I let it  
> run for more than an hour and don't expect that the calculation  
> takes that long.
>
> From the troubleshooting in User Guide I see it might be a  
> floating-point error causing endless NaNs - how to handle for such  
> exceptions?
>
> As I can't provide the error output, I am not sure what details you  
> need to troubleshoot, but let me know if something is missing
>
> Cheers, Hud
> Dept. Chemical Engineering
> University of Wyoming



GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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