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

[Pietro Delugas]

ok

if you are using 6.3 so the problem should  not be related to any recent 
changes in QE.

for the MPI library info could you just type

mpirun --version

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 <mailto: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 <http://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 theLAXlib  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 <http://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 <mailto: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 <mailto:federico.iori at airliquide.com>
>
> Phone: +33 7 621 605 15
>
>
>
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