[QE-users] Turbo_eels.x crashing for bulk MoS2

[Timrov Iurii]

Dear Elie,


I have tried to run your test using the latest development version of QE on Gitlab and it works fine. I run it on my workstation with 4 cores. In your case you have this:


Parallel version (MPI & OpenMP), running on      48 processor cores
Number of MPI processes:                24
Threads/MPI process:                     2


So please try to do the following:

  1.  Run the calculation using the latest development version of QE with 48 cores and 48 MPI processes (i.e. Threads/MPI process = 1)
  2.  If the above test is successful, then try to run with the latest development version of QE with 48 cores and 24 MPI processes (i.e. Threads/MPI process = 2)

Please report what you obtain.

HTH

Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
________________________________
From: Elio Physics <elio-physics at live.com>
Sent: Friday, June 30, 2023 6:26:17 PM
To: Timrov Iurii; Quantum Espresso users Forum
Subject: Re: Turbo_eels.x crashing for bulk MoS2

Thank you for your time. Please let me know if you find anything.

I will try QE-7.2 as well.

Regards
________________________________
From: Timrov Iurii <iurii.timrov at epfl.ch>
Sent: Friday, June 30, 2023 2:16 PM
To: Elio Physics <elio-physics at live.com>; Quantum Espresso users Forum <users at lists.quantum-espresso.org>
Subject: Re: Turbo_eels.x crashing for bulk MoS2


Ok thanks! Please try also QE v7.2 just to be sure.


Greetings,

Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
________________________________
From: Elio Physics <elio-physics at live.com>
Sent: Friday, June 30, 2023 6:12:46 PM
To: Quantum Espresso users Forum; Timrov Iurii
Subject: Re: Turbo_eels.x crashing for bulk MoS2

Dear Iurri,

Thanks for your quick reply. I am using QE-7.1. I am not sure it is related to the version of QE. In any case, I will send through a shared folder the input and output files. Maybe, there is something I missed.

regards

________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Timrov Iurii via users <users at lists.quantum-espresso.org>
Sent: Friday, June 30, 2023 12:05 PM
To: Quantum Espresso users Forum <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] Turbo_eels.x crashing for bulk MoS2


Dear Elie,


Which version of Quantum ESPRESSO are you using? Please try the latest one v7.2. If the problem is still there, please report the input and output files (via a shared folder, not attachment).


Cheers,

Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Elio Physics <Elio-Physics at live.com>
Sent: Friday, June 30, 2023 3:59:37 PM
To: Quantum Espresso users Forum
Subject: [QE-users] Turbo_eels.x crashing for bulk MoS2

Dear all,

I am trying to run the turbo_eels.x executable for bulk MoS2. In the scf caluclation , I have included the van der Waals corrections as vdw_corr='DFT-D'. However the EE;LS calculation crashes with a segmentation fault error:

forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line        Source
turbo_eels.x       0000000001007713  Unknown               Unknown  Unknown
libpthread-2.19.s  00007FFFE4CF0870  Unknown               Unknown  Unknown
turbo_eels.x       0000000000A41549  london_module_mp_         291  mm_dispersion.f90
turbo_eels.x       000000000069F071  summary_                  266  summary.f90
turbo_eels.x       00000000005B5F0D  init_run_                  75  init_run.f90
turbo_eels.x       000000000045B329  lr_run_nscf_               73  lr_run_nscf.f90
turbo_eels.x       000000000040B920  MAIN__                     92  lr_eels_main.f90
turbo_eels.x       000000000040B822  Unknown               Unknown  Unknown
libc-2.19.so       00007FFFE426FB25  __libc_start_main     Unknown  Unknown
turbo_eels.x       000000000040B729  Unknown               Unknown  Unknown

which signals an error related to the dispersion flag. I am sure I have run some of these calculations in the past and I did not have any problem.

Any help is appreciated

Thanks in advance

Elie Moujaes
Federal university of Rondonia
Porto velho
Brazil
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