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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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. ... sp=sharing

Burak Ozdemir
University of Ostrava, Ostrava, Czech Republic

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Daniele Varsano
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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" 
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale

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