<div dir="auto"><div><div>If Check-mixer has no content then something went very wrong -- it did not run a single cycle. Do cat *.error, at least one of the prior codes failed. Also look at *day file. You have to find the error code before we can say if it is an installation or user error </div><div><br></div><div data-smartmail="gmail_signature">---<br>Professor Laurence Marks (Laurie)<br><a href="http://www.numis.northwestern.edu" target="_blank" rel="noreferrer">www.numis.northwestern.edu</a><br><a href="https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en" target="_blank" rel="noreferrer">https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en</a><br>"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Jun 11, 2024, 18:43 Pranjal Nandi <<a href="mailto:pnandi@ub.edu" target="_blank" rel="noreferrer">pnandi@ub.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div lang="EN-IN" link="#467886" vlink="#96607D" style="word-wrap:break-word">
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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Aptos",sans-serif;color:black">Dear Laurence <u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Aptos",sans-serif;color:black"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Aptos",sans-serif;color:black">Check-mixing gave no output.
<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Aptos",sans-serif;color:black"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Aptos",sans-serif;color:black">The struct file is of TiC (<a href="https://ubarcelona-my.sharepoint.com/:u:/g/personal/pnandi_ub_edu/EbP00byMDupDup4si5M14T8Br58CxZJf9VgJW74lwCh6mA?e=UsGjSs" rel="noreferrer noreferrer" target="_blank">https://ubarcelona-my.sharepoint.com/:u:/g/personal/pnandi_ub_edu/EbP00byMDupDup4si5M14T8Br58CxZJf9VgJW74lwCh6mA?e=UsGjSs</a>)<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Aptos",sans-serif;color:black"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Aptos",sans-serif;color:black">Initialised using init_lapw -prec 1<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Aptos",sans-serif;color:black"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Aptos",sans-serif;color:black">Is there a way to check if the installation was done correctly?<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Aptos",sans-serif;color:black"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Aptos",sans-serif;color:black">While running run_lapw -ec 0.001, I am getting the following unexpected end to the SCF cycle. <u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Aptos",sans-serif;color:black"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Aptos",sans-serif;color:black"> LAPW0 END<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Aptos",sans-serif;color:black"> LAPW1 END<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Aptos",sans-serif;color:black"> LAPW2 END<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Aptos",sans-serif;color:black"> CORE END<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Aptos",sans-serif;color:black"> MIXER END<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Aptos",sans-serif;color:black">if: Expression Syntax.<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Aptos",sans-serif;color:black"><u></u> <u></u></span></p>
<p><span style="font-size:11.0pt;font-family:"Aptos",sans-serif;color:black">And after this, if I run the run_lapw -ec 0.001 -NI for 2-3 times individually, I am getting the following error. </span><u></u><u></u></p>
<p><u></u> <u></u></p>
<p><span style="font-size:11.0pt;font-family:"Aptos",sans-serif;color:black">LAPW0 END</span><u></u><u></u></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Aptos",sans-serif;color:black"> LAPW1 END<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Aptos",sans-serif;color:black"> LAPW2 END<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Aptos",sans-serif;color:black"> CORE END<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Aptos",sans-serif;color:black">forrtl: severe (174): SIGSEGV, segmentation fault occurred<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Aptos",sans-serif;color:black">Image PC Routine Line Source <u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Aptos",sans-serif;color:black">libpthread-2.28.s 000015348EA01C20 Unknown Unknown Unknown<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Aptos",sans-serif;color:black">libmkl_def.so.2 0000153482C32755 Unknown Unknown Unknown<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Aptos",sans-serif;color:black">libmkl_def.so.2 0000153482C39628 mkl_lapack_ps_def Unknown Unknown<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Aptos",sans-serif;color:black">libmkl_core.so.2 0000153485F07E3C mkl_lapack_dgeev Unknown Unknown<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Aptos",sans-serif;color:black">libmkl_intel_lp64 000015348D6D5F2D mkl_lapack__dgeev Unknown Unknown<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Aptos",sans-serif;color:black">mixer 000000000048087A ispositive_ 121 ModeBracket.f<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Aptos",sans-serif;color:black">mixer 000000000047FF95 modebracket_ 34 ModeBracket.f<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Aptos",sans-serif;color:black">mixer 000000000044FC53 modeswitch_ 73 ModeSwitch.f<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Aptos",sans-serif;color:black">mixer 0000000000462462 qmix9_ 904 qmix9.f<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Aptos",sans-serif;color:black">mixer 000000000041BCEE MAIN__ 1565 mixer.F<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Aptos",sans-serif;color:black">mixer 0000000000404BDD Unknown Unknown Unknown<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Aptos",sans-serif;color:black"><a href="http://libc-2.28.so" rel="noreferrer noreferrer" target="_blank">libc-2.28.so</a> 00001534852C9493 __libc_start_main Unknown Unknown<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Aptos",sans-serif;color:black">mixer 0000000000404AFE Unknown Unknown Unknown<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Aptos",sans-serif;color:black">forrtl: severe (174): SIGSEGV, segmentation fault occurred<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Aptos",sans-serif;color:black">Image PC Routine Line Source <u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Aptos",sans-serif;color:black">libpthread-2.28.s 000015348EA01C20 Unknown Unknown Unknown<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Aptos",sans-serif;color:black">libiomp5.so 000015348E0F6271 Unknown Unknown Unknown<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Aptos",sans-serif;color:black">libiomp5.so 000015348E0FEA76 Unknown Unknown Unknown<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Aptos",sans-serif;color:black"><a href="http://ld-2.28.so" rel="noreferrer noreferrer" target="_blank">ld-2.28.so</a> 000015348EC1EC96 Unknown Unknown Unknown<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Aptos",sans-serif;color:black"><a href="http://libc-2.28.so" rel="noreferrer noreferrer" target="_blank">libc-2.28.so</a> 00001534852DFB0C Unknown Unknown Unknown<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Aptos",sans-serif;color:black"><a href="http://libc-2.28.so" rel="noreferrer noreferrer" target="_blank">libc-2.28.so</a> 00001534852DFC40 on_exit Unknown Unknown<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Aptos",sans-serif;color:black">mixer 000000000049028A Unknown Unknown Unknown<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Aptos",sans-serif;color:black">mixer 0000000000404549 Unknown Unknown Unknown<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Aptos",sans-serif;color:black">libpthread-2.28.s 000015348EA01C20 Unknown Unknown Unknown<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Aptos",sans-serif;color:black">libmkl_def.so.2 0000153482C32755 Unknown Unknown Unknown<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Aptos",sans-serif;color:black">libmkl_def.so.2 0000153482C39628 mkl_lapack_ps_def Unknown Unknown<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Aptos",sans-serif;color:black">libmkl_core.so.2 0000153485F07E3C mkl_lapack_dgeev Unknown Unknown<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Aptos",sans-serif;color:black">libmkl_intel_lp64 000015348D6D5F2D mkl_lapack__dgeev Unknown Unknown<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Aptos",sans-serif;color:black">mixer 000000000048087A ispositive_ 121 ModeBracket.f<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Aptos",sans-serif;color:black">mixer 000000000047FF95 modebracket_ 34 ModeBracket.f<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Aptos",sans-serif;color:black">mixer 000000000044FC53 modeswitch_ 73 ModeSwitch.f<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Aptos",sans-serif;color:black">mixer 0000000000462462 qmix9_ 904 qmix9.f<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Aptos",sans-serif;color:black">mixer 000000000041BCEE MAIN__ 1565 mixer.F<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Aptos",sans-serif;color:black">mixer 0000000000404BDD Unknown Unknown Unknown<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Aptos",sans-serif;color:black"><a href="http://libc-2.28.so" rel="noreferrer noreferrer" target="_blank">libc-2.28.so</a> 00001534852C9493 __libc_start_main Unknown Unknown<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Aptos",sans-serif;color:black">mixer 0000000000404AFE Unknown Unknown Unknown<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Aptos",sans-serif;color:black"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Aptos",sans-serif;color:black">> stop error<u></u><u></u></span></p>
<p><u></u> <u></u></p>
<p><u></u> <u></u></p>
<p><u></u> <u></u></p>
<p><span style="color:black">They dayfile is as the following. </span><u></u><u></u></p>
<p><u></u> <u></u></p>
<p><span style="color:black"> start (Mon Jun 10 18:06:16 CEST 2024) with lapw0 (40/99 to go)</span><u></u><u></u></p>
<p class="MsoNormal"><span style="color:black"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="color:black"> cycle 1 (Mon Jun 10 18:06:16 CEST 2024) (40/99 to go)<u></u><u></u></span></p>
<p class="MsoNormal"><span style="color:black"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="color:black">> lapw0 (18:06:16) 2.245u 0.088s 0:00.55 421.8% 0+0k 0+0io 0pf+0w<u></u><u></u></span></p>
<p class="MsoNormal"><span style="color:black">> lapw1 (18:06:16) 15.769u 0.892s 0:04.19 397.3% 0+0k 0+0io 0pf+0w<u></u><u></u></span></p>
<p class="MsoNormal"><span style="color:black">> lapw2 (18:06:21) 4.391u 0.372s 0:01.22 390.1% 0+0k 0+0io 0pf+0w<u></u><u></u></span></p>
<p class="MsoNormal"><span style="color:black">> lcore (18:06:22) 0.015u 0.020s 0:00.03 100.0% 0+0k 0+0io 0pf+0w<u></u><u></u></span></p>
<p class="MsoNormal"><span style="color:black">> mixer (18:06:23)<u></u><u></u></span></p>
<p class="MsoNormal"><span style="color:black">Intel MKL ERROR: Parameter 3 was incorrect on entry to DGEBAL.<u></u><u></u></span></p>
<p class="MsoNormal"><span style="color:black">0.331u 0.043s 0:00.08 462.5% 0+0k 0+0io 0pf+0w<u></u><u></u></span></p>
<p class="MsoNormal"><span style="color:black">error: command /gpfs/data/fs71973/pranjal222/src/wien2k/mixer mixer.def failed<u></u><u></u></span></p>
<p class="MsoNormal"><span style="color:black"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="color:black">> stop error<u></u><u></u></span></p>
<p class="MsoNormal"><span style="color:black">Calculating TiC in /home/fs71973/pranjal222/WIEN2k/TiC<u></u><u></u></span></p>
<p class="MsoNormal"><span style="color:black">on l50.vsc.xcat with PID 3206379<u></u><u></u></span></p>
<p class="MsoNormal"><span style="color:black">using WIEN2k_23.2 (Release 9/3/2022) in /gpfs/data/fs71973/pranjal222/src/wien2k<u></u><u></u></span></p>
<p class="MsoNormal"><span style="color:black"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="color:black"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="color:black"> start (Mon Jun 10 18:06:16 CEST 2024) with lapw0 (40/99 to go)<u></u><u></u></span></p>
<p class="MsoNormal"><span style="color:black"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="color:black"> cycle 1 (Mon Jun 10 18:06:16 CEST 2024) (40/99 to go)<u></u><u></u></span></p>
<p class="MsoNormal"><span style="color:black"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="color:black">> lapw0 (18:06:16) 2.245u 0.088s 0:00.55 421.8% 0+0k 0+0io 0pf+0w<u></u><u></u></span></p>
<p class="MsoNormal"><span style="color:black">> lapw1 (18:06:16) 15.769u 0.892s 0:04.19 397.3% 0+0k 0+0io 0pf+0w<u></u><u></u></span></p>
<p class="MsoNormal"><span style="color:black">> lapw2 (18:06:21) 4.391u 0.372s 0:01.22 390.1% 0+0k 0+0io 0pf+0w<u></u><u></u></span></p>
<p class="MsoNormal"><span style="color:black">> lcore (18:06:22) 0.015u 0.020s 0:00.03 100.0% 0+0k 0+0io 0pf+0w<u></u><u></u></span></p>
<p class="MsoNormal"><span style="color:black">> mixer (18:06:23)<u></u><u></u></span></p>
<p class="MsoNormal"><span style="color:black">Intel MKL ERROR: Parameter 3 was incorrect on entry to DGEBAL.<u></u><u></u></span></p>
<p class="MsoNormal"><span style="color:black">0.331u 0.043s 0:00.08 462.5% 0+0k 0+0io 0pf+0w<u></u><u></u></span></p>
<p class="MsoNormal"><span style="color:black">error: command /gpfs/data/fs71973/pranjal222/src/wien2k/mixer mixer.def failed<u></u><u></u></span></p>
<p class="MsoNormal"><span style="color:black"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="color:black">> stop error<u></u><u></u></span></p>
<p><u></u> <u></u></p>
<p><u></u> <u></u></p>
<p><u></u> <u></u></p>
<p>I am absolutely lost at this stage and have no clue how to fix it. <u></u><u></u></p>
<p><u></u> <u></u></p>
<p><span style="color:black">Strangely, I also dont see any stdout. I only see dayfile. What could be the reason?</span><u></u><u></u></p>
<p><u></u> <u></u></p>
<p>It would be very helpful if someone can kindly help me. <u></u><u></u></p>
<p><u></u> <u></u></p>
<p>Regards,<u></u><u></u></p>
<p class="MsoNormal">Pranjal <u></u><u></u></p>
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