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

[Ye Luo]

Did you really want to use the same PP for both Fe and Cr?
ATOMIC_SPECIES
Fe  55.845 Fe.pbe-spn-kjpaw_psl.1.0.0.UPF
Cr  55.845 Fe.pbe-spn-kjpaw_psl.1.0.0.UPF
Cu  63.546 Cu.pbe-spn-kjpaw_psl.1.0.0.UPF
O   15.9994   O.pbe-n-kjpaw_psl.1.0.0.UPF

Ye
===================
Ye Luo, Ph.D.
Computational Science Division & Leadership Computing Facility
Argonne National Laboratory


IORI, Federico <federico.iori at airliquide.com> 于2019年3月2日周六 上午1:44写道：

> 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=!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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