[Pw_forum] Relax - Killed

Giuseppe Mattioli giuseppe.mattioli at ism.cnr.it
Tue Oct 31 14:16:43 CET 2017

Dear Nkosinathi Malaza (please sign always your posts with name and  
scientific affiliation)

It is very likely that your calculation crashed because you ran out of  
RAM. I can't say more without seeing your input file. In recent QE  
versions there is a rough estimate of the memory requirements of pw.x  
calculations. You find it before the first scf step, something like  

       Estimated max dynamical RAM per process >     252.38MB

      Estimated total allocated dynamical RAM >    9085.67MB

In my experience it is usually a bit on the side of overestimation. If  
your machine has more RAM than this your calculation should not crash  
because of memory shortage.


Quoting Nkosinathi Malaza <nuttymalaza at gmail.com>:

> Dear users,
> I've tried to relax a system of about 350 atoms on a computer with 96G of
> RAM, the calculation does not run I get the error below. I've tried to
> lower the number of k-points, but still I get the same error. Please assist
> with this problem.
>   total cpu time spent up to now is     1297.7 secs
>     Self-consistent Calculation
>     iteration #  1     ecut=    70.00 Ry     beta=0.30
>     Davidson diagonalization with overlap
> --------------------------------------------------------------------------
> mpirun noticed that process rank 4 with PID 36487 on node avx1-1 exited on
> signal 9 (Killed).
> --------------------------------------------------------------------------
> Thank you

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