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

[Paolo Giannozzi]

On Thu, Oct 22, 2020 at 10:17 AM Thanh-Nam Huynh <namhuynh090595 at gmail.com>
wrote:


> When I set OMP_NUM_THREADS=64 and ran
> mpirun -np 2 ...
> in the output, the first lines were printed out twice.
>
Meanwhile, when I set OMP_NUM_THREADS=1 and ran
> mpirun -np 40 ...
> every line was printed out 40 times in the output file.
>

your executable is compiled for serial execution (that is: no MPI). You are
running N independent copies of the same executable, one copy per processor.

Paolo

>      Self-consistent Calculation
>
>      iteration #  1     ecut=    50.00 Ry     beta= 0.30
>      Davidson diagonalization with overlap
>
>      total cpu time spent up to now is     1934.7 secs
>
>      Self-consistent Calculation
>
>      iteration #  1     ecut=    50.00 Ry     beta= 0.30
>      Davidson diagonalization with overlap
>
>      total cpu time spent up to now is     2017.0 secs
>
>      Self-consistent Calculation
>
>      iteration #  1     ecut=    50.00 Ry     beta= 0.30
>      Davidson diagonalization with overlap
>
>      total cpu time spent up to now is     2027.3 secs
>
>      Self-consistent Calculation
>
>      iteration #  1     ecut=    50.00 Ry     beta= 0.30
>      Davidson diagonalization with overlap
>
>      total cpu time spent up to now is     2062.5 secs
>
>      Self-consistent Calculation
>
>      iteration #  1     ecut=    50.00 Ry     beta= 0.30
>      Davidson diagonalization with overlap
>
>      total cpu time spent up to now is     2062.5 secs
>
>      Self-consistent Calculation
>
>      iteration #  1     ecut=    50.00 Ry     beta= 0.30
>      Davidson diagonalization with overlap
>
>      total cpu time spent up to now is     2069.4 secs
>
>      Self-consistent Calculation
>
>      iteration #  1     ecut=    50.00 Ry     beta= 0.30
>      Davidson diagonalization with overlap
>
>      total cpu time spent up to now is     2070.5 secs
>
>      Self-consistent Calculation
>
>      iteration #  1     ecut=    50.00 Ry     beta= 0.30
>      Davidson diagonalization with overlap
>
>      total cpu time spent up to now is     2089.3 secs
>
> I am not sure whether it affects the calculation time (I think it may),
> but it is really annoying. Do you have any idea about this problem and how
> to solve it? Thank you very much!
> --
> *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
> https://lists.quantum-espresso.org/mailman/listinfo/users



-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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