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

[IORI, Federico]

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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