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
<[email protected] <mailto:[email protected]>> 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:
[email protected] <mailto:[email protected]>
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:
[email protected] <mailto:[email protected]>
Phone: +33 7 621 605 15
_______________________________________________
users mailing list
[email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________
users mailing list
[email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
