Yambo Community Forum

Dear All,

I am trying to perform GW computations for a molecule adsorbed on a bilayer material. The system is sufficiently large to be treated like a finite system (i.e. k-sampling 1 1 1).

I have however a problem, my computation gets stuck at the step which computes the Chi and then crushes. It is probably related to a memory issue I think.

I am attaching the inputs and the logs files. I am using Yambo 5.0.4

Do you have any suggestion?

Best,

Davide Romanin

Dar Davide,

it seems the problem arise in the linear algebra to obtain the X, you can try to recompile the code using parallel linear algebra (SCALAPACK) (--enable-par-linalg ).

Best,
Daniele

Dear Daniele,

I did it like you suggested:

make clean

./configure --enable-par-linalg

Then I recompiled and no errors appeared.

Anyway, I still have this:

<14m-25s> P1-r4i6n29: [LA] SERIAL linear algebra


Si I assume it didn't go through?

Davide

Dear Davide,
you should inspect your config.log file and see if the scalapack libraries are correctly linked. This is also reported in the config/setup file or in the header of your report file (indicated as SLK).

Best,
Daniele