Dear Paolo, dear Michal,
Thank you so much for the indications, I see it is not a
straightforward task...
Patrizio
Paolo Giannozzi <[email protected]> ha scritto:
On Wed, Feb 3, 2021 at 11:56 AM <[email protected]> wrote:
Can you support me in understanding where or what I have to look at,
in order to deal with this issue, please?
This is unfortunately a non-trivial endeavour. You should first of all
figure out whether the problem occurs always or only under some
circumstances. If you manage to find a small model (with small cutoff,
cell, k-point grid) that still exhibits this problem, you may try to print
and compare partial results on Galileo and on some other machines. This
however requires the ability to compile QE and to figure out where to do
the needed changes. If there is a compiler (or library) bug, however, you
may discover, much to your disappointment, that changing a single line
makes the bug disappear.
Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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