[CP2K-user] [CP2K:20043] Hybrid MPI+OpenMP is broken in v2024.1?

[Eugene]

Hi, I've finally compiled CP2K v2024.1 using cmake build system (which was 
a long story accompanied with cmake modules fixing). Anyway I have two 
nodes for testing based on xeon 2011 v4 processors (-march=broadwell) 
running on Almalinux 9. I have the following library compiled and installed:
1. linint 2.6.0 (options are  --enable-fortran  --with-pic  --enable-shared 
as suggested in toolchain build script)
2. libxsmm-1.17 (with option INTRINSICS=1)
3. libxc-6.1.0
4. dbcsr-2.6.0
5. Elpa 

Everything was build with Intel oneAPI 2023.0.0 compilator using MKL and 
intel MPI libraries. 
The compiled binary cp2k.psmp works quite well in MPI mode 
(OMP_NUM_THREADS=1), but hybrid mode filed to run properly. A can see the 
general MPI processe do fire up OMP threads as necessary at the beginning, 
the calculations run and make initialization unless "SCF WAVEFUNCTION 
OPTIMIZATION" starts. There is no debug information except message 
about Segmentation fault which rise termination of mpi process on child 
node. I spent hours to localize the problem but I'm pretty sure this is not 
due to node configuration since old v8.2 version do works in hybrid mode 
even being compiled with older intel compilator.

Any hints are very welcome,
Eugene

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