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Dear Gavin,</div>
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I just corrected errors inside some files (manually), after compiling with ./siteconfig</div>
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I did not get any errors</div>
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<br>
</div>
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Then I started the calculation of Na, and the "inicialize" went fine</div>
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then I put "run" in the terminal and I got the message;</div>
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<br>
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no Na.clmsum(_old) file found, which is necessary for lapw0</div>
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<br>
</div>
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So I could not run Na</div>
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<br>
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Saludos</div>
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<br>
</div>
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Pablo</div>
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I sent this message to the wrong address<br>
<b>Para:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at><br>
<span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt;"><br>
</span></div>
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Dear Gavin,</div>
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Thank for your answer, but I still have the problem;</div>
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<br>
</div>
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after </div>
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run ./siteconfig_lapw</div>
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I selected Compiler options and I typed -O0 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include</div>
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the Compile/Recompile and All</div>
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</div>
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the outcome is as follow</div>
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</div>
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inside:</div>
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<br>
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SRC_dstart</div>
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make[1]: se entra en el directorio '/home/pablo/Descargas/WIEN2k/SRC_dstart'</div>
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mpiifx -O0 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I(MKLROOT)/include -DParallel -c module.F</div>
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/bin/sh: -c: línea 1: error sintáctico cerca del elemento inesperado `('</div>
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<br>
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SRC_hf</div>
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make[1]: se entra en el directorio '/home/pablo/Descargas/WIEN2k/SRC_hf'</div>
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modules.F: COMPLEX version extracted</div>
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mpiifx -O0 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I-DFFTW3 -I/home/pablo/Descargas/fftw/include (MKLROOT)/include -DParallel -c modules_tmp_.F</div>
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/bin/sh: -c: línea 1: error sintáctico cerca del elemento inesperado `('</div>
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/bin/sh: -c: línea 1: `mpiifx -O0 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I-DFFTW3 -I/home/pablo/Descargas/fftw/include (MKLROOT)/include -DParal</div>
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lel -c modules_tmp_.F'</div>
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<br>
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the same with </div>
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<br>
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SRC_lapw1</div>
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<br>
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SRC_lapw2</div>
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SRC_lapwso</div>
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SRC_nlvdw</div>
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<br>
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------------------</div>
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Saludos</div>
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<br>
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Pablo</div>
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<br>
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-----------------------</div>
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<br>
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<b>De:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> en nombre de Gavin Abo <gabo13279@gmail.com></div>
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<b>Enviado:</b> viernes, 3 de octubre de 2025 12:19 p. m.<br>
<b>Para:</b> wien@zeus.theochem.tuwien.ac.at <wien@zeus.theochem.tuwien.ac.at><br>
<b>Asunto:</b> Re: [Wien] Compiling error</div>
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<div style="direction: ltr;"> </div>
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<p style="direction: ltr; margin-top: 0px; margin-bottom: 0px;">The <span style="color: rgb(0, 0, 255);">
$</span> looks like it is missing in your compile options, where you have:</p>
<p style="direction: ltr; margin-top: 0px; margin-bottom: 0px;"><br>
</p>
<p style="direction: ltr; margin-top: 0px; margin-bottom: 0px;"><span style="color: rgb(255, 0, 0);">-I(MKLROOT)/include</span></p>
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</p>
<p style="direction: ltr; margin-top: 0px; margin-bottom: 0px;">It should be:</p>
<p style="direction: ltr; margin-top: 0px; margin-bottom: 0px;"><br>
</p>
<p style="direction: ltr; margin-top: 0px; margin-bottom: 0px;">-I<span style="color: rgb(0, 0, 255);">$</span>(MKLROOT)/include</p>
<p style="direction: ltr; margin-top: 0px; margin-bottom: 0px;"><br>
</p>
<p style="direction: ltr; margin-top: 0px; margin-bottom: 0px;">Kind Regards,</p>
<p style="direction: ltr; margin-top: 0px; margin-bottom: 0px;">Gavin</p>
<p style="direction: ltr; margin-top: 0px; margin-bottom: 0px;">WIEN2k user</p>
<p style="direction: ltr; margin-top: 0px; margin-bottom: 0px;"><br>
</p>
<div style="direction: ltr;">On 10/3/2025 12:09 PM, delamora wrote:</div>
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I just updated my OS I moved to fedora 42</div>
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I installed intel compiler suite 2025.2.1</div>
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I applied the patches <a data-auth="NotApplicable" class="x_x_x_x_moz-txt-link-freetext x_x_x_OWAAutoLink" id="OWAe2f9974f-3305-e79e-e0a7-947b05e84221" href="https://github.com/gsabo/WIEN2k-Patches/tree/master/24.1">
https://github.com/gsabo/WIEN2k-Patches/tree/master/24.1</a></div>
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<br>
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after finish ./siteconfig_lapaw</div>
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<br>
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I got this message in SRC_dstart/compile.msg</div>
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<br>
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FORT=mpiifx FFLAGS=' -O0 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io
<span style="color: rgb(255, 0, 0);">-I(MKLROOT)/include</span> '-DParallel''</div>
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make[1]: se entra en el directorio '/home/pablo/Descargas/WIEN2k/SRC_dstart'</div>
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mpiifx -O0 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io
<span style="color: rgb(255, 0, 0);">-I(MKLROOT)/include</span> -DParallel -c module.F</div>
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/bin/sh: -c: línea 1: error sintáctico cerca del elemento inesperado `('</div>
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/bin/sh: -c: línea 1: `mpiifx -O0 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io
<span style="color: rgb(255, 0, 0);">-I(MKLROOT)/include</span> -DParallel -c module.F'</div>
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make[1]: *** [Makefile:139: module.o] Error 2</div>
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make[1]: se sale del directorio '/home/pablo/Descargas/WIEN2k/SRC_dstart'</div>
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make: *** [Makefile:93: para] Error 2</div>
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<br>
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Saludos</div>
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<br>
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Pablo</div>
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