Hi Federico
have you been working with 6.3 stable version or with the develop
version(s) ?
does the error occur with this system or also with other systems ?
what MPI library are you using ?
have you tried to compile using the ELPA library ?
sorry for replying with more questions and no answer
Pietro
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:
[email protected] <mailto:[email protected]>
Phone: +33 7 621 605 15
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