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

[IORI, Federico]

On Sat, Mar 2, 2019 at 11:33 PM Ye Luo <xw111luoye at gmail.com> wrote:

> 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
>

It is a trick when you want to simulate an spin polarized system.  I have
two Iron species with different spin. I just change the label with Cr in
order to visualise different colors. :D


>
> 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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>
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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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