[QE-users] Problem in Convergence of ph.out in phonon calculations

[Natalie Holzwarth]

I don't have an answer, but we have seen the same error message which is
associated with an intermittent segmentation fault which we think may be
associated with the interaction of QE and openmpi 3.1.0 and openmpi 3.1.1
compiled with the intel 2018 compiler on our Red Hat  RHEL6u9  cluster.
The error happens less frequently when we use openmpi 2.1.0.   In our case
the error channel prints the following:

forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line        Source

ph.x               0000000000D99A1D  for__signal_handl     Unknown  Unknown
libpthread-2.12.s  0000003271E0F7E0  Unknown               Unknown  Unknown
mca_btl_vader.so   00002AB74BBB99A7  Unknown               Unknown  Unknown
libopen-pal.so.40  00002AB738AD3A54  opal_progress         Unknown  Unknown
libmpi.so.40.10.1  00002AB7384DBC04  ompi_request_defa     Unknown  Unknown
libmpi.so.40.10.1  00002AB7385384C5  ompi_coll_base_ba     Unknown  Unknown
libmpi.so.40.10.1  00002AB7384F26F1  MPI_Barrier           Unknown  Unknown
libmpi_mpifh.so.4  00002AB73826D013  MPI_Barrier_f08       Unknown  Unknown
ph.x               0000000000BA9E0E  Unknown               Unknown  Unknown
ph.x               0000000000B9835B  Unknown               Unknown  Unknown
ph.x               000000000057FE26  Unknown               Unknown  Unknown
ph.x               00000000004BE229  Unknown               Unknown  Unknown
ph.x               00000000004A0F10  Unknown               Unknown  Unknown
ph.x               0000000000415A65  Unknown               Unknown  Unknown
ph.x               000000000040EE73  Unknown               Unknown  Unknown
ph.x               000000000040EDDE  Unknown               Unknown  Unknown
libc-2.12.so       000000327161ED1D  __libc_start_main     Unknown  Unknown
ph.x               000000000040ECE9  Unknown               Unknown  Unknown
--------------------------------------------------------------------------
mpirun detected that one or more processes exited with non-zero status,
thus causing
the job to be terminated. The first process to do so was:

  Process name: [[24484,1],12]
  Exit code:    174
--------------------------------------------------------------------------
It seems to be a big mystery.    Sincerely, Natalie Holzwarth


N. A. W. Holzwarth                                       email:
natalie at wfu.edu
Department of Physics                                  web:
http://www.wfu.edu/~natalie
Wake Forest University                                 phone:
1-336-758-5510
Winston-Salem, NC 27109 USA                     office: Rm. 300 Olin
Physical Lab


On Sun, Aug 12, 2018 at 3:06 PM Sina Malakpour <sina.malakpour at gmail.com>
wrote:

> Dear all,
>
> Recently, I am working on linear response method implemented in QE to do
> the phonon calculations for a structure. I apply different isotropic strain
> to the optimized structure and then I run the phonon computations through
> these steps:
>
> 1. scf run
> 2. ph run
> 3. q2r run
>
> For all strains, the scf run is ok, but for some strains, after ph run I
> get this message at the end of the output file:
>
> -------------------------------------------------------
> Primary job  terminated normally, but 1 process returned
> a non-zero exit code.. Per user-direction, the job has been aborted.
> -------------------------------------------------------
> --------------------------------------------------------------------------
> mpirun detected that one or more processes exited with non-zero status,
> thus causing
> the job to be terminated. The first process to do so was:
>
>   Process name: [[47696,1],6]
>   Exit code:    28
> --------------------------------------------------------------------------
>
> and So, the file of force constants would not be generated. I really
> appreciate it if you guide me through this and let me know what to do to
> fix the problme?
>
> Thanks,
> Sina
>
> Sina Malakpour Estalaki
> PhD student
> Department of Aerospace and Mechanical Engineering
> University of Notre Dame
> Notre Dame, IN, US
>
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> users mailing list
> users at lists.quantum-espresso.org
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