[QE-users] pp.x does not seem to finish

[Marcelo Albuquerque]

Hi, Thanh-Nam Huynh and Pietro.

I agree with what Pietro wrote.
But, please correct me if I'm wrong, I think that in a workstation like
yours you should set  OMP_NUM_THREADS=1, and run QE programs (compiled in
parallel) as, for example,
mpirun -np 40 pw.x -inp pw.in > pw.out


Best wishes,

*       Marcelo Albuquerque*

*          Ph.D. Student*

*       Physics Institute*

*Universidade Federal Fluminense (UFF)*
*       Niterói/RJ - Brazil*



On Wed, Oct 21, 2020 at 7:01 AM <users-request at lists.quantum-espresso.org>
wrote:

> Hi
>
> no it shouldn't take that long.
>
> According to the output you should be?? running on 5120 processors, !!!!
>
> that would indeed be a terrific workstation :-).
>
> the openmp version of the code is a little bit tricky, if the number of
> available threads is not specified it tries to as many as it finds, in
> your case 128. Most of the time is spent in switching between threads.
>
> You should specify the number of actually available threads in the
> OMP_NUM_THREADS envinronment variable.
>
> just type the command
>
> export OMP_NUM_THREADS=<num of available threads>
>
> as for the number of avaiable threads it should be something so as to 40
> time the number of thread is less than 128.
>
> Also be aware that the executable has a very intensive use of the cpu so
> check whether 128 is the actual number of physical cores or it is
> multiplied because of hyperthreading, in that case instead of 128 use
> the actual number of physical cores.
>
> best wishes
>
> Pietro
>
>
> On 20/10/20 13:13, Thanh-Nam Huynh wrote:
> > Dear colleagues,
> >
> > I ran a pp.x job in a workstation using 40 processors to get the
> > potential of a surface slab a month ago. Despite that all the
> > processors are running at 100%, the output file stops at these lines,
> > and nothing has changed during this month.
> >
> > Writing data to file? LaO_9layer_15vac.pot
> >
> > Reading data from file? LaO_9layer_15vac.pot
> >
> >
> > Since I am a newbie with QE, I do not know whether pp.x requires such
> > a long time or there is some problem with my input file. Therefore, I
> > attach here the input and output files of my computation. Can you have
> > a look and give me some advice?
> >
> > I really appreciate your help.
> > --
> > *Huynh Thanh-Nam*
> > Department of Materials Science and Engineering, Chungnam National
> > University
> > Yuseong-gu, Daejeon 34134, Korea
> > Tel: (+82) 010 5719 1521
> >
> > _______________________________________________
> > Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> > users mailing list users at lists.quantum-espresso.org
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