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

Pietro Delugas pdelugas at sissa.it
Mon Mar 4 10:38:30 CET 2019


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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