[CP2K-user] [CP2K:20430] My ifort classic built of v2024.1 gives segfaults with TC-LRC + ADMM.

[Krack Matthias]

Hi Martin

It seems that you are using the default OMP_STACKSIZE. I suggest to increase that value to at least 16M or more, e.g. by using “export OMP_STACKSIZE=64M”.
CP2K v2024.1 uses much more OpenMP constructs than v9.1 which causes that need for a larger OMP_STACKSIZE.

HTH

Matthias

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Martin Konôpka <konopka2010 at gmail.com>
Date: Tuesday, 9 July 2024 at 16:28
To: cp2k <cp2k at googlegroups.com>
Subject: [CP2K:20430] My ifort classic built of v2024.1 gives segfaults with TC-LRC + ADMM.
Dear CP2K experts,

I compiled CP2K 2024.1 with Intel OneAPI tools, using the CP2K toolchain. (I acknowledge that the toolchain is now quite easily usable compared to those some years ago. I prefer to use the toolchain for it provides flexibility.)  Resulting executable cp2k.popt passed successfully a test with the PBE functional. However, it crashed upon a segmentation fault when I used PBE0 with the TC-LRC and ADMM techniques. The same input file (an oxygen atom) was processed cleanly on the same machine using CP2K 9.1 installed through the OS package manager . For each of the tests I cautiously set the environments so that v9.1 used the "factory" tools (installed with the ubuntu apt tool) and v2024.1 used the Intel tools from /opt/intel/oneapi.

I would be grateful for your advices on what should I do in a different way.
Some additional information:

OS: lubuntu 22.04, quite a standard installation
256 GB RAM in the machine

I attach:
* a file with my command to the toolchain
* the arch file local.psmp
* output from the command ldd /dalsie/cp2k-2024.1/exe/local/cp2k.popt
* cp2k.inp
* cp2k.out_v9.1
* cp2k.out_v2024.1
* stderr_v2024.1

If more info is needed from my side, just let me know. Thanks.

Best regards
Martin Konôpka.
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