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

[Krack Matthias]

HI Eugene

If you haven’t tried yet, you can set the environment variable OMP_STACKSIZE=64m.

HTH

Matthias

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Eugene <roginovicci at gmail.com>
Date: Tuesday, 19 March 2024 at 13:43
To: cp2k <cp2k at googlegroups.com>
Subject: [CP2K:20043] Hybrid MPI+OpenMP is broken in v2024.1?
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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