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yambo-code / yambo

This is the official GPL repository of the yambo code
http://www.yambo-code.eu/
GNU General Public License v2.0
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Tutorials error on Leonardo #142

Open andreamarini opened 1 month ago

andreamarini commented 1 month ago

Leonardo@CINECA.

module load profile/chem-phys
module load yambo/5.2.2--intel-oneapi-mpi--2021.10.0--oneapi--2023.2.0

h-BN tutorial

At the setup it gives

 <---> [02.01] Unit cells
[ERROR] STOP signal received while in[02.01] Unit cells
[ERROR] Null determinant. Inversion failed.
nicspalla commented 1 month ago

I've tried workaround:

  1. Starting from the PW inputs and recreating the databases works.
  2. Recompiling with gcc and openblas, it works directly from the SAVE available in the tutorial.

There must be an issue related to MKL. In the meantime, try using my module, which you can load like this:

module use /leonardo/pub/userexternal/nspallan/spack-0.21.0-05/modules module load yambo/5.2.2--openmpi--4.1.6--gcc--12.2.0-omp