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Ok! Good to hear that the first thing worked. Using icx should not be a problem (if that is just the Intel C-compiler rebranded). Regarding OpenMolcas, this looks like the porting step did not work properly. I would start this from a fresh
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<p>Ok! Good to hear that the first thing worked. Using icx should not be a problem (if that is just the Intel C-compiler rebranded).</p>
<p>Regarding OpenMolcas, this looks like the porting step did not work properly. I would start this from a fresh source, or delete all '*.[aox]' files.</p>
<p>We do provide binary releases with OpenMolcas. That may be an easier starting point ...<br>
<a class="moz-txt-link-freetext" href="https://urldefense.com/v3/__https://gitlab.com/columbus-program-system/columbus/-/releases__;!!KGKeukY!1Euadb0PxvegtTBbuYp0O5176o4i8cAXreSVPYfXL6LMp9fyjJ2RL6ddbjR9izcoFIYmv_wCeWPU4BrZDvBXL8ESO7c$">https://gitlab.com/columbus-program-system/columbus/-/releases</a></p>
<p>-Felix<br>
</p>
<div class="moz-cite-prefix">On 13/03/2024 18:27, Satyam Srivastava wrote:<br>
</div>
<blockquote type="cite" cite="mid:CAGE83Q2r4gcG+icO5yTo93VcUaO5=9QcCNrOVK8GPs3kJhDZzw@mail.gmail.com">
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<span style="font-size:12.0pt; color:black">** THIS MESSAGE ORIGINATED OUTSIDE LOUGHBOROUGH UNIVERSITY **</span>
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<div dir="ltr">Dear Prof. Rene:
<div><br>
</div>
<div>I have made two changes in compiler from icc to icx in machine.cfg/linux64.ifc (<b>CDEF=icx -c -DFLUSH -DINT64 -DEXTNAME -I$(SPEC)</b>) and
<b>FORTRAN=ifort -c -nowarn -qmkl=sequential. </b>The installation works fine now with some warning. I have run runtests program to check the output. Everything works fine in standard and grad installation. The log files are attached herewith. </div>
<div><br>
</div>
<div>Now, I have installed the integrated COLUMBUS-OPENMOLCAS. By executing command :<b> ./install.automatic -p linux64.ifc openmolcas</b></div>
<div><b><br>
</b></div>
<div>The openmolcas build successfully (see the attached log file). While running the runtest file for MOLCAS, the HF-RASSCF-AQCC_CASPT2 test is failing in trans program. </div>
<div><b>The run.error file : end of scfpq</b></div>
<b>end of cidrt<br>
bummer (fatal):dummy link_it should never be called0<br>
bummer. </b>
<div><b><br>
</b></div>
<div>I have also attached the install.config file. Kindly suggest to me what to do here. I guess there is some problem in linking MOLCAS and COLUMBUS.</div>
<div><br>
</div>
<div>with regards</div>
<div>Satyam <br>
<div><br>
</div>
<div><br>
</div>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Wed, Mar 13, 2024 at 5:18 PM Rene F. K. Spada <<a href="mailto:rfkspada@gmail.com" moz-do-not-send="true" class="moz-txt-link-freetext">rfkspada@gmail.com</a>> wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div dir="ltr">Hi Satyam,
<div><br>
</div>
<div>I see two options that you may solve your problem. </div>
<div><br>
</div>
<div>i) Install an older version of intel oneAPI. I use the 2021.1.1 version and it works fine. I believe you can switch between versions using environment modules.</div>
<div><br>
</div>
<div>ii) I am not sure if this second option is advisable, but you may edit the file machine.cfg/linux64.ifc (please make a backup of it first). From your install.log.standard file, you are having troubles with the definition of the CDEF variable. You can
try to change it to use icx instead of icc and change the flags accordingly. However I have no experience on this and I am not aware if icx was already tested to compile Columbus.</div>
<div><br>
</div>
<div>Best,</div>
<div><br>
</div>
<div>Rene</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">Em qua., 13 de mar. de 2024 às 02:43, Satyam Srivastava via Columbus <<a href="mailto:columbus@lists.osc.edu" target="_blank" moz-do-not-send="true" class="moz-txt-link-freetext">columbus@lists.osc.edu</a>> escreveu:<br>
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<div style="font-size:1px;color:rgb(255,255,255);line-height:1px;height:0px;max-height:0px;opacity:0;overflow:hidden;display:none">
Dear Columbus Developer: I am trying to build the serial version of columbus (downloaded from the git lab). Compiling with intel one api tool kit that is mainly ifort and icx compiler. I am getting error in installing standard package. The
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<div dir="ltr">Dear Columbus Developer:
<div><br>
</div>
<div>I am trying to build the serial version of columbus (downloaded from the git lab). Compiling with intel one api tool kit that is mainly ifort and icx compiler. I am getting error in installing standard package. The error is as following : <b>gmake: icc:
No such file or directory<br>
gmake: *** [/home/satyam/Software/COLUMBUS/columbus/Columbus/makefile:210: colib.a] Error 127</b></div>
<div><b><br>
</b></div>
<div>As the recent Intel compiler has removed the standard icc to icx, kindly help in installing columbus from the source. </div>
<div><br>
</div>
<div>with regards</div>
<div>Satyam Ravi<br clear="all">
<div><br>
</div>
<span class="gmail_signature_prefix">-- </span><br>
<div dir="ltr" class="gmail_signature">
<div dir="ltr">
<div dir="ltr">Satyam Ravi
<div>Assistant Professor </div>
<div>VIT Bhopal University, Bhopal</div>
</div>
</div>
</div>
</div>
</div>
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</div>
<span class="gmail_signature_prefix">-- </span><br>
<div dir="ltr" class="gmail_signature">
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<div dir="ltr">
<div>
<div style="text-align:center"><b><i style="font-family:garamond,serif"><span style="color:rgb(0,0,153)">Rene Felipe Keidel Spada</span><br>
<span style="color:rgb(0,0,153)">Físico por Formação</span>, <span style="color:rgb(0,0,153)">
Humano por Natureza</span><br>
</i></b></div>
<div style="text-align:center"><font face="garamond, serif" color="#000099"><b><i><u>Instituto Tecnológico de Aeronáutica</u></i></b></font></div>
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<span class="gmail_signature_prefix">-- </span><br>
<div dir="ltr" class="gmail_signature">
<div dir="ltr">
<div>
<div dir="ltr">Satyam Ravi
<div>Research Associate - I</div>
<div>School of Chemical Sciences</div>
<div>Indian Association for the Cultivation of Science Kolkata</div>
<div>Kolkata, West Bengal, India</div>
</div>
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