[QE-users] Regarding Relaxing atomic positions with version 6.8

[Vahid Askarpour]

Hi Konda,

I have had the same issue with the latest QE. I found that by running QE (under slurm) with the following command always avoids the cholesky issue:

srun pw.x -npools $SLURM_NTASKS < relax.in > relax.out

Don’t ask why because I do not know.

Cheers,
Vahid

Vahid Askarpour
Department of physics and atmospheric science
Dalhousie University
Halifax, NS
CANADA

On Aug 25, 2021, at 7:09 AM, Kondaiah Samudrala <konda.physics at gmail.com<mailto:konda.physics at gmail.com>> wrote:

CAUTION: The Sender of this email is not from within Dalhousie.
Dear Paolo,

This is happening for the past two months for every input structure with new intel compilers(2020). If I use internal lapack and blas, then the same input is running without any errors. But the computational time is very high while using internal lapack and blas.
If need I can share the inputs with you personally for the test run(PS: this work is going to publication). I am very confident about my input structure but somehow diagonalization process is having some issues (I am not a developer but frequent use. If I am wrong consider my apologies). Kindly help me in this regard

with Regards
Konda

Dr. Samudrala Appalakondaiah
Postdoctoral Researcher
Department of Physics,
University of Seoul, Seoul 02504
South Korea
Phone no : +821028514541
Google Scholar ID: https://scholar.google.co.in/citations?user=d8_gVLwAAAAJ&hl=en
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