[CP2K-user] [CP2K:17893] 2022.2 works for a gcc build, but errors out with an Intel build

[Krack Matthias (PSI)]

Hi Jerry

Try to set
export OMP_STACKSIZE=16M
export I_MPI_DEBUG=5
before you run the test with the Intel binary.

Best

Matthias

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of jerryt... at gmail.com <jerrytanoury at gmail.com>
Date: Tuesday, 18 October 2022 at 13:21
To: cp2k <cp2k at googlegroups.com>
Subject: [CP2K:17893] 2022.2 works for a gcc build, but errors out with an Intel build
Dear Forum,
First, thank you for you patience as I try to stand up an optimized build of 2022.2 with Intel compilers and MKL.  I have build the latest code successfully.  I now want to compare the performance between my currently running gcc/mkl build and an all-intel build.  Using the same input file and structure file, the gcc job ran to completion, and was very efficient.  However, my intel build gave the attached error message.  I have also attached the input and files.

The intel build used Intel 2021.3.

Thank you for your help.

Best regards,
Jerry
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