[QE-developers] QE-ESM-RISM stack overflow

[大谷実]

Dear Jiri,

I can not understand what's going on from your error message. But recently, we have updated the code. Please download the latest version from the following link and execute the same calculation.
https://staff.aist.go.jp/minoru.otani/qe-6.1.0-715-g6f37a8aff.tgz

If you receive same error message, please give me your input file.

Best regards,
Minoru
--------------------------------------------------------------------------------------------------------
National Institute of Advanced Industrial Science and Technology
Research Centre for Computational Design of Advanced Functional Materials
E-mail : minoru.otani at aist.go.jp
---------------------------------------------------------------------------------------------------------

On Aug 3, 2020, at 19:36, Kaňka Jiří <kanka at ufe.cz> wrote:

Dear QE-ESM-RISM developers,

my model consists of 128 atoms (48 Au atoms in 4 layers simulating Au(111) surface + 4 adsorbed alkanethiols SC5H10COOH).
While smaller systems from the tutorial using RMM-DIIS were calculated smoothly with q-e-6.1 rism (q-e20180928),
the calculation of my larger system stopped during Laue-RISM calculation after 26 iterations with error message:

--------------------------------------------------------------------------
No OpenFabrics connection schemes reported that they were able to be
used on a specific port.  As such, the openib BTL (OpenFabrics
support) will be disabled for this port.

  Local host:           aman10
  Local device:         mlx4_0
  Local port:           2
  CPCs attempted:       rdmacm, udcm
--------------------------------------------------------------------------
[aman10.ics.muni.cz:48796] 31 more processes have sent help message help-mpi-btl-openib-cpc-base.txt / no cpcs for port
[aman10.ics.muni.cz:48796] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
forrtl: severe (174): SIGSEGV, segmentation fault occurred

This has not happeed with the Davidson diagonalization.  When RISM is switched off the ESM calcualation of my system is correctly completed even with  RMM-DIIS.

Best regards,

Jiri Kanka
Institute of Photonics and Electronics ASCR
Prague

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