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<p class="MsoNormal"><span style="font-size:11.0pt">On a recently compiled copy of version 24.1 (with all patches applied) using Intel ifx version 2025.30, I attempted to set up a calculation but encountered very strange issues with nn where it gave nonsensical
distances between atoms. On an older computer where ifort was used to compile WIEN2k 24.1, the same cif worked fine in cif2struct, setrmt, nn, etc. <o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">I tracked it down to a compiler flag issue related to using the -O3 optimization flag. Using -O instead of -O3 solved the problem, and now everything behaves as expected.
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">For what it is worth, my successful compiler flags are (the system has a Ryzen 9950x, hence the march=znver5 flag):<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">(for regular execution) -O -march=znver5 -traceback -assume buffered_io -FR -I$(MKLROOT)/include -ipo -fp-model=precise<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">(for parallel execution, linked to ELPA) -O -march=znver5 -traceback -assume buffered_io -FR -I$(MKLROOT)/include -ipo -fp-model=precise -static -fc=ifx<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Hopefully, this message can save someone a few hours of troubleshooting down the line.
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:none"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Daniel Straus<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Assistant Professor<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Department of Chemistry<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Tulane University<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">5088 Percival Stern Hall<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">6400 Freret Street<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">New Orleans, LA 70118<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">(504) 862-3585<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><a href="http://straus.tulane.edu/"><span style="color:#0563C1">http://straus.tulane.edu/</span></a><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> </span><span style="font-size:11.0pt"><o:p></o:p></span></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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