BSE fail

You can post here problems arising when using the release 4.5 of Yambo. Issues as parallelization strategy, performance issues and other technical aspects realted to the new release.

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burkzdemir
Posts: 56
Joined: Tue Sep 09, 2014 7:57 pm

BSE fail

Post by burkzdemir » Thu Jan 07, 2021 10:04 pm

Dear developers,

I am trying to run BSE calculation but it fails without error. You can find my files from link below.

https://drive.google.com/file/d/1v_TKlO ... sp=sharing

Regards,
Burak Ozdemir
Post-doc,
University of Ostrava, Ostrava, Czech Republic

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Daniele Varsano
Posts: 2604
Joined: Tue Mar 17, 2009 2:23 pm
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Re: BSE fail

Post by Daniele Varsano » Fri Jan 08, 2021 10:29 am

Dear Burak,
you have a very small excitonic matrix (dim=288) and you are using 64cpu without specifying the parallel strategy.
Yambo turns out the default as reported in the LOG:

Code: Select all

Response_T_space parallel ENVIRONMENT is incomplete. Switching to defaults
My suggestion is to use a fewer number of cpu and specify explicitly the parallel strategy, something like with 8 cpu:

Code: Select all

BS_CPU= "8 1 1"                     # [PARALLEL] CPUs for each role
BS_ROLEs= "k eh t" 
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/

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