[QE-users] forrtl: severe (71): integer divide by zero - zhpev_drv.f90 in QE 6.3 and QE 6.4
IORI, Federico
federico.iori at airliquide.com
Mon Mar 4 10:52:26 CET 2019
>
>
>
>
>
Sorry..shame on me!
Here it is
Intel(R) MPI Library for Linux* OS, Version 2018 Update 3 Build 20180411
(id: 18329)
> that should print out the name and the version of the MPI library you are
> using.
>
> Pietro
>
>
> On 04/03/19 10:12, IORI, Federico wrote:
>
>
>
> 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
>
>
>
> _______________________________________________
> users mailing listusers at lists.quantum-espresso.orghttps://lists.quantum-espresso.org/mailman/listinfo/users
>
> _______________________________________________
> users mailing list
> users at lists.quantum-espresso.org
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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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