[QE-users] forrtl: severe (71): integer divide by zero - zhpev_drv.f90 in QE 6.3 and QE 6.4

[IORI, Federico]

On Mon, Mar 4, 2019 at 9:30 AM Pietro Davide Delugas <pdelugas at sissa.it>
wrote:

> Hi Federico
>
> have  you been working with 6.3 stable version or with the develop
> version(s) ?
>

6.3 stable version always


> does the error occur with this system or also with other systems ?
>

For the moment  it occurs with the same system CuFeO2 but in different
geometry : periodic supercell ans slabs

For the "simple" bulk system I do not get any error. The problems starts
when I increase the size of my system. But this error does not come from
memory problem, does it ?


> what MPI library are you using ?
>

INTEL MPIRUN that comes along with the MKL and INTEL compiler release 2018$


> have you tried to compile using the ELPA library ?
>

Nope.

>
> sorry for replying with more questions  and no answer
>

Don't worry. I really appreciate the effort.

Other doubt: could I come from the PS Libray pseudo ?
At the beginning I was using the PS libs pseudo compiled by me. Then I
switch to the same ones but uploaded on the QE website.


Pietro
>


Thanks again!

>
>
>
> On 03/01/2019 04:58 PM, IORI, Federico wrote:
>
> Hi everybody.
> I am working with QE 6.3 and from today also testing QE 6.4 on a CuFeO2
> supercell (4x4x1, large system)
> Recently (since some weeks) I found randomly but very often this error
> poping up after the 1st - 2nd scf iterations after the initialization of
> the wfc.
>
> forrtl: severe (71): integer divide by zero
> Image              PC                Routine            Line        Source
> pw.x               0000000000CFE59E  Unknown               Unknown  Unknown
> libpthread-2.22.s  00007FFFEFCA5C10  Unknown               Unknown  Unknown
> libmkl_scalapack_  00007FFFF790512D  pzhbrdb_              Unknown  Unknown
> libmkl_scalapack_  00007FFFF781765C  pzherdb_              Unknown  Unknown
> libmkl_scalapack_  00007FFFF77842B9  mkl_pzheevd0_         Unknown  Unknown
> libmkl_scalapack_  00007FFFF7782984  mkl_pzheevdm_         Unknown  Unknown
> libmkl_scalapack_  00007FFFF778191C  pzheevd_              Unknown  Unknown
> pw.x               0000000000B8E667  zhpev_module_mp_p        1566
> zhpev_drv.f90
> pw.x               0000000000B59CD3  pcdiaghg_                 339
> cdiaghg.f90
> pw.x               0000000000A8B37A  pcegterg_                 957
> cegterg.f90
> pw.x               0000000000659331  diag_bands_               497
> c_bands.f90
> pw.x               00000000006569FB  c_bands_                  101
> c_bands.f90
> pw.x               000000000040CAF1  electrons_scf_            566
> electrons.f90
> pw.x               0000000000409C04  electrons_                152
> electrons.f90
> pw.x               00000000005765BA  run_pwscf_                133
> run_pwscf.f90
> pw.x               00000000004077B5  MAIN__                     98
> pwscf.f90
> pw.x               000000000040761E  Unknown               Unknown  Unknown
> libc-2.22.so       00007FFFEF613725  __libc_start_main     Unknown
> Unknown
> pw.x               0000000000407529  Unknown               Unknown
> Unknown
>
> Both QE versions are compiled with INTEL 2018 on a Xeon Gold 6128 based
> cluster linking MKL libraries
> The error is reproduced on all the different nodes of the cluster.
>
> I check that the zhpev_drv.f90 routine, where the error seems to come
> from,  is in the LAXlib  part, but I don't have still any idea about the
> why and the how.
> I am not convinced it is related to memory problem.
>
> Is there anyone who can give me some hints?
>
> In attachment the pw.in and pw.out for sake of completeness.
>
> Thanks so much.
> Federico
>
> --
> Federico IORI
>
> Computational material scientist
>
> Paris-Saclay Research Center
>
> 1 chemin de la Porte des Loges
> <https://www.google.com/maps/place/Air+Liquide/@48.8297381,2.2016685,11.75z/data=%214m5%213m4%211s0x47e67e61a4fbbdc7:0xca3bea9e80059880%218m2%213d48.7630415%214d2.1333045> Les
> Loges en Josas – 78354 Jouy en Josas cedex Mail:
> federico.iori at airliquide.com
>
> Phone: +33 7 621 605 15
>
>
>
>
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-- 
Federico IORI

Computational material scientist

Paris-Saclay Research Center

1 chemin de la Porte des Loges
<https://www.google.com/maps/place/Air+Liquide/@48.8297381,2.2016685,11.75z/data=!4m5!3m4!1s0x47e67e61a4fbbdc7:0xca3bea9e80059880!8m2!3d48.7630415!4d2.1333045>
Les Loges en Josas – 78354 Jouy en Josas cedex
Mail: federico.iori at airliquide.com

Phone: +33 7 621 605 15
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