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<p class="MsoNormal"><span style="font-size:11.0pt">Hi Gavin,<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">On top of Pablo’s observation, I also encounter the compilation error with oneAPI.
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="p1"><span style="font-size:11.0pt;font-family:"Aptos",sans-serif">We have recently installed Intel oneAPI 2025 (</span><span class="s1">version 2025.2.1)</span><span style="font-size:11.0pt;font-family:"Aptos",sans-serif">on our Ubuntu system (version
22.04).</span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">I downloaded WIEN_24.1 version (without applying the patch if any) and followed the installation guide you posted.<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">1/ <o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">If I used the default optimization option -O,
<o:p></o:p></span></p>
<p class="p1"><span class="s1">-O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include</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 got the error from the test compilation of lapw1<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">…<o:p></o:p></span></p>
<p class="p1"><span class="s1">ifx -O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I/apps/intel/oneapi/mkl/2025.2/include -qopenmp -c charge.f</span></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">#0 0x00000000033b6f87 (/apps/intel/oneapi/compiler/2025.2/bin/compiler/xfortcom+0x33b6f87)</span></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">#1 0x00000000033b70b5 (/apps/intel/oneapi/compiler/2025.2/bin/compiler/xfortcom+0x33b70b5)</span></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">#2 0x000015191a78b520 (/lib/x86_64-linux-gnu/libc.so.6+0x42520)</span></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">#3 0x0000000002cd3e2f (/apps/intel/oneapi/compiler/2025.2/bin/compiler/xfortcom+0x2cd3e2f)</span></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">#4 0x00000000047f9899 (/apps/intel/oneapi/compiler/2025.2/bin/compiler/xfortcom+0x47f9899)</span></p>
<p class="p1"><span class="s1">#21 0x00000000024ee6e1 (/apps/intel/oneapi/compiler/2025.2/bin/compiler/xfortcom+0x24ee6e1)</span></p>
<p class="p1"><span class="s1">…<o:p></o:p></span></p>
<p class="p1"><span class="s1">#25 0x0000000003295ef5 (/apps/intel/oneapi/compiler/2025.2/bin/compiler/xfortcom+0x3295ef5)</span></p>
<p class="p1"><span class="s1">#26 0x0000000003476d9a (/apps/intel/oneapi/compiler/2025.2/bin/compiler/xfortcom+0x3476d9a)</span></p>
<p class="p1"><span class="s1">#27 0x000015191a772d90 (/lib/x86_64-linux-gnu/libc.so.6+0x29d90)</span></p>
<p class="p1"><span class="s1">#28 0x000015191a772e40 __libc_start_main (/lib/x86_64-linux-gnu/libc.so.6+0x29e40)</span></p>
<p class="p1"><span class="s1">#29 0x00000000030d09ee (/apps/intel/oneapi/compiler/2025.2/bin/compiler/xfortcom+0x30d09ee)</span></p>
<p class="p2"><o:p> </o:p></p>
<p class="p1"><span class="s1">charge.f: error #5633: **Internal compiler error: segmentation violation signal raised** Please report this error along with the circumstances in which it occurred in a Software Problem Report.</span><span class="apple-converted-space">
</span><span class="s1">Note: File and line given may not be explicit cause of this error.</span></p>
<p class="p1"><span class="s1">compilation aborted for charge.f (code 3)</span></p>
<p class="p1"><span class="s1">make[1]: *** [Makefile:264: charge.o] Error 3</span></p>
<p class="p1"><span class="s1">make[1]: Leaving directory '/home/jxzhu/wien2k.24.1/SRC_lapw1'</span></p>
<p class="p1"><span class="s1">make: *** [Makefile:170: real] Error 2</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">(There is the same kind of error in other folders like LAPW2.<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">2/<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">If I turned off the optimization completely by using -O0,<o:p></o:p></span></p>
<p class="p1"><span class="s1">-O0 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include</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">the whole program was almost compiled through except that for dstart, there is a linked error
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="p1"><span class="s1">ifx -o dstart module.o W2kinit.o</span><span class="apple-converted-space">
</span><span class="s1">atom_read.o</span><span class="apple-converted-space"> </span>
<span class="s1">atom_write.o atom_superpos.o charge.o cputim.o cub_xc_back.o deter.o dstart.o errclr.o errflg.o getfft.o gpoint.o gtfnam.o init.o integrn.o inter_superpos.o inter_write.o kapp.o kdelta.o ifflim.o make_inter.o make_neigh_list.o make_spheres.o
normal.o old_dstart.o outerr.o pot_start.o pot_diff.o recpr.o rgen.o rotate.o rotdef.o setn.o somm1.o somm2.o stern.o somm.o sortag.o suml.o sumfac.o SymmRot.o W2kutils.o ylm.o AtomsParsE.o kappE.o DstartFitE.o kappM.o -O0 -FR -mp1 -w -prec_div -pc80 -pad
-ip -DINTEL_VML -traceback -assume buffered_io -I/apps/intel/oneapi/mkl/2025.2/include -qopenmp</span><span class="apple-converted-space">
</span><span class="s1">-L/apps/intel/oneapi/mkl/2025.2/lib/intel64 -lpthread -lm -ldl -liomp5 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core</span><span class="apple-converted-space"> </span></p>
<p class="p1"><span class="s1">ld: atom_read.o: in function `rholm_.t94p.t95p':</span></p>
<p class="p1"><span class="s1">ifxecpPNq.i:(.text+0x27): undefined reference to `rholm_'</span></p>
<p class="p1"><span class="s1">make[1]: *** [Makefile:99: dstart] Error 1</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">3/ In addition, although I have already set the environment variable MKL_TARGET_ARCH (intel64), the setup script seems not pick intel64 at all.<o:p></o:p></span></p>
<p class="p1"><span class="s1">You have the following mkl libraries in /apps/intel/oneapi/mkl/2025.2/lib/not :</span></p>
<p class="p1"><span class="s1">find: ‘/apps/intel/oneapi/mkl/2025.2/lib/not’: No such file or directory</span></p>
<p class="p1"><span class="s1">MKL_TARGET_ARCH was set to not</span></p>
<p class="p1"><span class="s1">The default options shown on the next screen should be ok</span></p>
<p class="p1"><span class="s1">Hit Enter to continue</span><span class="apple-converted-space"> </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">4/ Choice of LI and LS makes no difference.<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">Suggestion/help is appreciated.<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">Best,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Jianxin<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
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<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
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