Dear wien2k community,
I am trying to check the convergence of problem with respect to Emax and the
problem fails starting Emax~=8.5 (strained InP, 2 atoms in elementary cell)
with segfault for lapwso.
WIEN2k version is 23.2. Intel OneAPI 21 (ifort (IFORT) 2021.11.0 20231010).
The problem occurs in memory allocation, mostly in line 836 of hmsec.F,
sometimes in lines 843 or 1185 of same file, deallocation of work arrays. lwork
is really small and I have plenty of memory on my system.
The issue seems to have something with the OMP parallelization. The segfault
occurs only when the code is run with 6 threads or more. Since I have two Xeon
E5-2697 v3 on this machine, I would love to use at least 8 threads.
Maybe someone has suggestions how to trace/fix this issue?
Thank you in advance.
Sincerely yours,
Mikhail Nestoklon
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