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<div>Will you help me now how to locate the
"libmpi_usempif08.so.40"</div>
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<p>The libmpi_usempif08.so.40 seems to be a Open MPI file based on
the webpage at:<br>
</p>
<p><a class="moz-txt-link-freetext" href="https://superuser.com/questions/1500931/error-in-linking-libmpi-so">https://superuser.com/questions/1500931/error-in-linking-libmpi-so</a><br>
</p>
<p>It looks like Shared Memory Open MPI might have got linked in
when you compiled which is mentioned at:<br>
</p>
<p><a class="moz-txt-link-freetext" href="http://www.serc.iisc.ac.in/message-passing-toolkit-cray/">http://www.serc.iisc.ac.in/message-passing-toolkit-cray/</a><br>
</p>
<p>That seems problematic since you have
"current:BLACS_LIBNAME:libmkl_blacs_intelmpi_lp64" for linking
Intel MPI instead of Open MPI in your compile options that you
showed at:<br>
</p>
<p>[1]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21245.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21245.html</a><br>
</p>
<p>As was hinted at in<br>
</p>
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21247.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21247.html</a><br>
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21237.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21237.html</a><br>
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21065.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21065.html</a><br>
<p>you should not mix different MPI such Intel MPI and Open MPI
together.</p>
<p>At
<a class="moz-txt-link-freetext" href="http://www.serc.iisc.ac.in/software/programming-environment-cray/">http://www.serc.iisc.ac.in/software/programming-environment-cray/</a>
it has:</p>
<p><i>Report Problems to:</i><i><br>
</i><i>If you encounter any problem in using this software please
report to SERC helpdesk at the email
<a class="moz-txt-link-abbreviated" href="mailto:addresshelpdesk.serc@auto.iisc.ac.in">addresshelpdesk.serc@auto.iisc.ac.in</a> or contact System
Administrators in #103, SERC.</i><br>
</p>
<p>So you will probably have to communicate with your SERC HELPDESK
or System Administrators about the problem since at [1] as I see
"compilers_and_libraries_2019.5.281" in your compiler options
where version 19 [3] seems to mismatch with the version 17 of
17.0.4.196 shown at:<br>
</p>
<p>[2] <a class="moz-txt-link-freetext" href="http://www.serc.iisc.ac.in/intel-mkl/">http://www.serc.iisc.ac.in/intel-mkl/</a></p>
<p>That might indicate that the documentation on the above website
is out of date and that you have have to contact the SERC HELPDESK
to get it updated with the new information.</p>
<p>[3]
<a class="moz-txt-link-freetext" href="https://software.intel.com/content/www/us/en/develop/articles/intel-compiler-and-composer-update-version-numbers-to-compiler-version-number-mapping.html">https://software.intel.com/content/www/us/en/develop/articles/intel-compiler-and-composer-update-version-numbers-to-compiler-version-number-mapping.html</a></p>
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<div>I would like to know, Is there any relation to the
mentioned error and OMP_SWITCH.</div>
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<p>I do not see any relation as Open MPI and Openmp are different.<br>
</p>
<p>Open MPI is used for mpi:</p>
<p><a class="moz-txt-link-freetext" href="https://www.open-mpi.org/">https://www.open-mpi.org/</a><br>
</p>
<p>Openmp (OMP_SWITCH:-qopenmp) is used for multithreading:<br>
</p>
<p><a class="moz-txt-link-freetext" href="https://software.intel.com/content/www/us/en/develop/documentation/fortran-compiler-oneapi-dev-guide-and-reference/top/compiler-reference/compiler-options/compiler-option-details/offload-compilation-options-openmp-options-and-parallel-processing-options/qopenmp-qopenmp.html">https://software.intel.com/content/www/us/en/develop/documentation/fortran-compiler-oneapi-dev-guide-and-reference/top/compiler-reference/compiler-options/compiler-option-details/offload-compilation-options-openmp-options-and-parallel-processing-options/qopenmp-qopenmp.html</a><br>
</p>
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<div>Do you suggest that I must install wien2k by loading the
cray-mpich module instead of the intel module.?</div>
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<p>I have no experience with the cray compilers/libraries with
WIEN2k, so I have no advice to give on that. If I were using that
hpc, I would probably try using for WIEN2k the Intel MPI by using
load PrgEnv-intel and unload cray-libsci as mentioned at [2] as
well as module load intel mentioned at:<br>
</p>
<p><a class="moz-txt-link-freetext" href="http://www.serc.iisc.ac.in/compiler-environment-cray/">http://www.serc.iisc.ac.in/compiler-environment-cray/</a><br>
</p>
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