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Wien2k offers the default
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R_LIB (LAPACK+BLAS): -lmkl_intel_lp64 -lmkl_intel_thread
-lmkl_core</div>
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I specified, based on the MKL link line tool, <a
href="https://www.intel.com/content/www/us/en/developer/tools/oneapi/onemkl-link-line-advisor.html"
id="LPlnk992238" moz-do-not-send="true"
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https://www.intel.com/content/www/us/en/developer/tools/oneapi/onemkl-link-line-advisor.html</a>
:</div>
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$(MKLROOT)/lib/intel64/libmkl_blas95_lp64.a
$(MKLROOT)/lib/intel64/libmkl_lapack95_lp64.a
-L$(MKLROOT)/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64
-lmkl_intel_thread -lmkl_core -lmkl_blacs_intelmpi_lp64 -liomp5
-lpthread -lm -ldl</div>
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I put there scalapack also, intel_mpi and all other stuff, to be
on the right side of the barricade. So you say the Wien2k
installer finds everythink rergarding MKL ? I may try later...</div>
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<p>-------------------------------------------------------------------------------<br>
</p>
<p>siteconfig offers by default not only the R_LIB you mention
above, but also</p>
<p> Linker Flags: $(FOPT)
-L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -lpthread -lm -ldl -liomp5<br>
</p>
<p>Together, this complies with Intels link-advisor.<br>
</p>
scalapack,blacks, ... should only be in the RP-LIBS (not R_LIBS)
and are also put in by default properly (with the exception that the
default blacks lib will be for intelmpi and will not work with
openmpi.
<p>PS: The mpi-version is only really useful, if you also
install/link with ELPA. <br>
</p>
<p><br>
</p>
<p>So as I said before: with ifort (oneAPI) and intelmpi everything
should compile out of the box except:</p>
<p>FFTW-path</p>
<p>LIBXC-path</p>
<p>ELPA-path</p>
<p>The disadvantage is, the the usual "precompiled" Linux versions
of FFTW or LIBXC are for gfortran and will not work together with
ifort. Thus one has to download, compile and install these
packages themself (see Gavin Abo's recent post)</p>
<p>----------------------------------------------------------<br>
</p>
<p>Basically the same is true for gfortran, there is not much to
define in siteconfig. But most "default Linux installations" will
not have installed all necessary packages and libraries and one
must do it in extra presteps, either as root (then the libraries
would be in their proper default places) or as user (then you have
to specify in siteconfig where these libraries are (see again the
recent post)).</p>
<p> ---------------------------------------------------------</p>
<p>For these reasons we offer/recommend to check your Linux
installation with</p>
<p>check_minimal_software_requirements.sh</p>
<p>before running siteconfig.</p>
<p><br>
</p>
<p>Best regards<br>
</p>
<p>Peter Blaha<br>
</p>
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Miro<br>
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<pre class="moz-signature" cols="72">--
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Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: <a class="moz-txt-link-abbreviated" href="mailto:peter.blaha@tuwien.ac.at">peter.blaha@tuwien.ac.at</a>
WWW: <a class="moz-txt-link-freetext" href="http://www.imc.tuwien.ac.at">http://www.imc.tuwien.ac.at</a> WIEN2k: <a class="moz-txt-link-freetext" href="http://www.wien2k.at">http://www.wien2k.at</a>
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