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

[Pietro Delugas]

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
>
> _______________________________________________
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