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<p>Dear Matthias,</p>
<p>Thank you for advice. This guide me towards localization of the
problem. <br>
</p>
<p>I have two testing system with the same atomic structure but
different functionals, namely common PBE and hybrid PBE0. Both
works in hybrid mode in CP2K v8 without changing <span
lang="EN-US">OMP_STACKSIZE. In new version of CP2K v2024.1 it
become very important to set </span><span lang="EN-US">OMP_STACKSIZE=44m.</span><span
lang="EN-US"></span> for PBE model. value below 44m will rise
segfault. But for PBE0 model there is no reasonable value to
finish calculations even 1024m rise segfault.</p>
<p>According to htop statistics I found that new 2024.1 version took
more SHM (amount of shared memory used by a task) per process --
approx 1.3 times more ~ 135 M.</p>
<p>At the same time in case of old v8 CP2K there is no influence of
<span lang="EN-US">OMP_STACKSIZE at all. Even very small values
doesn't rise error and calculations finished normally.</span></p>
<p><span lang="EN-US">Is there something related to OMP_STACKSIZE in
configuration of CP2K source code. Some kind of limit or -D
parameter?</span></p>
<p><span lang="EN-US">I found related unresolved issue in mailing
list:</span></p>
<p><span lang="EN-US"><a class="moz-txt-link-freetext" href="https://groups.google.com/g/cp2k/c/40Ods3HYW5g">https://groups.google.com/g/cp2k/c/40Ods3HYW5g</a></span></p>
<p><span lang="EN-US">I made some test with different cutoffs as
well and in new 2024.1 it always crashed in PBE0.</span></p>
<p><span lang="EN-US">Best regards,<br>
Eugene<br>
</span></p>
<div class="moz-cite-prefix">On 3/19/24 17:02, Krack Matthias wrote:<br>
</div>
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cite="mid:ZRAP278MB08278F9087D15079913994C1F42C2@ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM">
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<p class="MsoNormal"><span lang="DE-CH">HI Eugene</span></p>
<p class="MsoNormal"><span lang="DE-CH"> </span></p>
<p class="MsoNormal"><span lang="EN-US">If you haven’t tried
yet, you can set the environment variable OMP_STACKSIZE=64m.</span></p>
<p class="MsoNormal"><span lang="EN-US"> </span></p>
<p class="MsoNormal"><span lang="EN-US">HTH</span></p>
<p class="MsoNormal"><span lang="EN-US"> </span></p>
<p class="MsoNormal"><span lang="EN-US">Matthias</span></p>
<p class="MsoNormal"><span lang="EN-US"> </span></p>
<div id="mail-editor-reference-message-container">
<div>
<div>
<p class="MsoNormal">
<b><span>From: </span></b><span><a class="moz-txt-link-abbreviated" href="mailto:cp2k@googlegroups.com">cp2k@googlegroups.com</a>
<a class="moz-txt-link-rfc2396E" href="mailto:cp2k@googlegroups.com"><cp2k@googlegroups.com></a> on behalf of Eugene
<a class="moz-txt-link-rfc2396E" href="mailto:roginovicci@gmail.com"><roginovicci@gmail.com></a><br>
<b>Date: </b>Tuesday, 19 March 2024 at 13:43<br>
<b>To: </b>cp2k <a class="moz-txt-link-rfc2396E" href="mailto:cp2k@googlegroups.com"><cp2k@googlegroups.com></a><br>
<b>Subject: </b>[CP2K:20043] Hybrid MPI+OpenMP is
broken in v2024.1?</span></p>
</div>
<p class="MsoNormal">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:</p>
<div>
<p class="MsoNormal">1. linint 2.6.0 (options are
--enable-fortran --with-pic --enable-shared as
suggested in toolchain build script)</p>
</div>
<div>
<p class="MsoNormal">2. libxsmm-1.17 (with option
INTRINSICS=1)</p>
</div>
<div>
<p class="MsoNormal">3. libxc-6.1.0</p>
</div>
<div>
<p class="MsoNormal">4. dbcsr-2.6.0</p>
</div>
<div>
<p class="MsoNormal">5. Elpa </p>
</div>
<div>
<p class="MsoNormal"> </p>
</div>
<div>
<p class="MsoNormal">Everything was build with Intel
oneAPI 2023.0.0 compilator using MKL and intel MPI
libraries. <br>
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.</p>
</div>
<div>
<p class="MsoNormal"> </p>
</div>
<div>
<p class="MsoNormal">Any hints are very welcome,<br>
Eugene</p>
</div>
<div>
<p class="MsoNormal"> </p>
</div>
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