GW calculations stops at dipoles

Concerns issues with computing quasiparticle corrections to the DFT eigenvalues - i.e., the self-energy within the GW approximation (-g n), or considering the Hartree-Fock exchange only (-x)

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

burkzdemir
Posts: 91
Joined: Tue Sep 09, 2014 7:57 pm

Re: GW calculations stops at dipoles

Post by burkzdemir » Thu Feb 03, 2022 1:02 pm

Thank you! This is just a test run so I will converge the results with respect to parameters such as response block size. QE is running on multiple nodes w/o a problem, but Yambo is not. I compiled both by using the same environment. Here are the modules I loaded.

module load gcc/10.3.0
module load lapack/3.8.0_gcc81
module load fftw3/3.3.5
module load intel/mpi/2021.3.0
module load intel/2021.3.0
module load intel/mkl/64/2020.0.166
module load scalapack/intelmpi/2.0.2

Burak
Burak Ozdemir
Post-doc,
University of Nantes, France

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Daniele Varsano
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Re: GW calculations stops at dipoles

Post by Daniele Varsano » Thu Feb 03, 2022 1:36 pm

Dear Burak,

yambo is not aware to the number of nodes but only to the number of cpus so I do not know how to help you.
Pay attention to the fact you are loading mixed gnu and intel libraries, be sure you using mkl (intel) and not lapack (gcc) anyway this is not the reason of your problem, and probably now you are using internal linear algebra.
Can you check if all dipole files have been written in the SAVE directory?
Can you also try to parallalelize over k points only?

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/

burkzdemir
Posts: 91
Joined: Tue Sep 09, 2014 7:57 pm

Re: GW calculations stops at dipoles

Post by burkzdemir » Sat Feb 05, 2022 9:59 pm

Dear Daniele,

I solved the problem by running Yambo inside scratch directory.

Best,
Burak
Burak Ozdemir
Post-doc,
University of Nantes, France

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