Segmentation fault.

You can find here problems arising when using old releases of Yambo (< 5.0). Issues as parallelization strategy, performance issues and other technical aspects.

Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, andrea marini, Daniele Varsano, Conor Hogan

Locked
plasmon
Posts: 39
Joined: Thu Aug 23, 2018 9:18 am
Location: Fudan University, Shanghai, China
Contact:

Segmentation fault.

Post by plasmon » Sun Oct 25, 2020 10:17 am

Dear Developers,

Recently we are using yambo 4.5.3 to calculate GW bandgap for two-dimensional materials, and met a 'Segmentation Error' in the process of initiation, as follows. I have attached the in file here. Could you please tell me how to fix this problem? Thank you very much!

Best regards,
Hao

<---> [01] CPU structure, Files & I/O Directories
<---> [02] CORE Variables Setup
<---> [02.01] Unit cells
<---> [02.02] Symmetries
<---> [02.03] RL shells
<---> [02.04] K-grid lattice
<---> Grid dimensions : 6 6 6
<---> [02.05] Energies [ev] & Occupations
<---> [03] Transferred momenta grid
<---> [04] Bare local and non-local Exchange-Correlation
<01s> [WF-HF/Rho] Performing Wave-Functions I/O from ./SAVE
<01s> [FFT-HF/Rho] Mesh size: 44 44 44
<15s> EXS |# | [002%] 13s(E) 08m-53s(X)Segmentation fault (core dumped)
You do not have the required permissions to view the files attached to this post.
Dr. Hao Zhang
Department of Optical Science and Engineering, Fudan University,Shanghai 200433, China
http://homepage.fudan.edu.cn/zhanghao/

User avatar
Daniele Varsano
Posts: 3773
Joined: Tue Mar 17, 2009 2:23 pm
Contact:

Re: Segmentation fault.

Post by Daniele Varsano » Mon Oct 26, 2020 7:23 am

Dear Dr. Hao Zhang,
the code crash when starting a Hartree Fock calculation and I also notice a very bad ortho-normalization of your states. A possibility could be a problem in the linear algebra libraries which are not compatible with the rest of the compilation, but this is just a hypothesis.
Could you please try to recompile the code by scratch adding this line in the configure command:

Code: Select all

--enable-int-linalg 
and report here if the problem persists?

Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/

plasmon
Posts: 39
Joined: Thu Aug 23, 2018 9:18 am
Location: Fudan University, Shanghai, China
Contact:

Re: Segmentation fault.

Post by plasmon » Wed Oct 28, 2020 2:01 am

Thank you very much! It works.
Daniele Varsano wrote: Mon Oct 26, 2020 7:23 am Dear Dr. Hao Zhang,
the code crash when starting a Hartree Fock calculation and I also notice a very bad ortho-normalization of your states. A possibility could be a problem in the linear algebra libraries which are not compatible with the rest of the compilation, but this is just a hypothesis.
Could you please try to recompile the code by scratch adding this line in the configure command:

Code: Select all

--enable-int-linalg 
and report here if the problem persists?

Best,
Daniele
Dr. Hao Zhang
Department of Optical Science and Engineering, Fudan University,Shanghai 200433, China
http://homepage.fudan.edu.cn/zhanghao/

Locked