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Dear Community, </div>
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Hello. </div>
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I started using a supercomputer recently and installed the WIEN2K 23.2. </div>
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While running run_lapw -ec 0.001, I am getting the following unexpected end to the SCF cycle. </div>
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LAPW0 END</div>
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LAPW1 END</div>
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LAPW2 END</div>
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CORE END</div>
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MIXER END</div>
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if: Expression Syntax.</div>
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<p><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">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></p>
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</span></p>
<p style="line-height: normal; margin: 0px;"><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">LAPW0 END</span></p>
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LAPW1 END</div>
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LAPW2 END</div>
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CORE END</div>
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forrtl: severe (174): SIGSEGV, segmentation fault occurred</div>
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Image PC Routine Line Source </div>
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libpthread-2.28.s 000015348EA01C20 Unknown Unknown Unknown</div>
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libmkl_def.so.2 0000153482C32755 Unknown Unknown Unknown</div>
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libmkl_def.so.2 0000153482C39628 mkl_lapack_ps_def Unknown Unknown</div>
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libmkl_core.so.2 0000153485F07E3C mkl_lapack_dgeev Unknown Unknown</div>
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libmkl_intel_lp64 000015348D6D5F2D mkl_lapack__dgeev Unknown Unknown</div>
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mixer 000000000048087A ispositive_ 121 ModeBracket.f</div>
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mixer 000000000047FF95 modebracket_ 34 ModeBracket.f</div>
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mixer 000000000044FC53 modeswitch_ 73 ModeSwitch.f</div>
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mixer 0000000000462462 qmix9_ 904 qmix9.f</div>
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mixer 000000000041BCEE MAIN__ 1565 mixer.F</div>
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mixer 0000000000404BDD Unknown Unknown Unknown</div>
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libc-2.28.so 00001534852C9493 __libc_start_main Unknown Unknown</div>
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mixer 0000000000404AFE Unknown Unknown Unknown</div>
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forrtl: severe (174): SIGSEGV, segmentation fault occurred</div>
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Image PC Routine Line Source </div>
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libpthread-2.28.s 000015348EA01C20 Unknown Unknown Unknown</div>
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libiomp5.so 000015348E0F6271 Unknown Unknown Unknown</div>
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libiomp5.so 000015348E0FEA76 Unknown Unknown Unknown</div>
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ld-2.28.so 000015348EC1EC96 Unknown Unknown Unknown</div>
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libc-2.28.so 00001534852DFB0C Unknown Unknown Unknown</div>
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libc-2.28.so 00001534852DFC40 on_exit Unknown Unknown</div>
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mixer 000000000049028A Unknown Unknown Unknown</div>
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mixer 0000000000404549 Unknown Unknown Unknown</div>
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libpthread-2.28.s 000015348EA01C20 Unknown Unknown Unknown</div>
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libmkl_def.so.2 0000153482C32755 Unknown Unknown Unknown</div>
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libmkl_def.so.2 0000153482C39628 mkl_lapack_ps_def Unknown Unknown</div>
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libmkl_core.so.2 0000153485F07E3C mkl_lapack_dgeev Unknown Unknown</div>
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libmkl_intel_lp64 000015348D6D5F2D mkl_lapack__dgeev Unknown Unknown</div>
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mixer 000000000048087A ispositive_ 121 ModeBracket.f</div>
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mixer 000000000047FF95 modebracket_ 34 ModeBracket.f</div>
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mixer 000000000044FC53 modeswitch_ 73 ModeSwitch.f</div>
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mixer 0000000000462462 qmix9_ 904 qmix9.f</div>
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mixer 000000000041BCEE MAIN__ 1565 mixer.F</div>
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mixer 0000000000404BDD Unknown Unknown Unknown</div>
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libc-2.28.so 00001534852C9493 __libc_start_main Unknown Unknown</div>
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mixer 0000000000404AFE Unknown Unknown Unknown</div>
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> stop error</div>
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<p><br>
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<p><span style="color: rgb(0, 0, 0);">They dayfile is as the following. </span></p>
<p><span style="color: rgb(0, 0, 0);"><br>
</span></p>
<p style="line-height: normal; margin: 0px;"><span style="color: rgb(0, 0, 0);"> start (Mon Jun 10 18:06:16 CEST 2024) with lapw0 (40/99 to go)</span></p>
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<div style="line-height: normal; margin: 0px; color: rgb(0, 0, 0);"> cycle 1 (Mon Jun 10 18:06:16 CEST 2024) (40/99 to go)</div>
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<br>
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<div style="line-height: normal; margin: 0px; color: rgb(0, 0, 0);">> lapw0 (18:06:16) 2.245u 0.088s 0:00.55 421.8% 0+0k 0+0io 0pf+0w</div>
<div style="line-height: normal; margin: 0px; color: rgb(0, 0, 0);">> lapw1 (18:06:16) 15.769u 0.892s 0:04.19 397.3% 0+0k 0+0io 0pf+0w</div>
<div style="line-height: normal; margin: 0px; color: rgb(0, 0, 0);">> lapw2 (18:06:21) 4.391u 0.372s 0:01.22 390.1% 0+0k 0+0io 0pf+0w</div>
<div style="line-height: normal; margin: 0px; color: rgb(0, 0, 0);">> lcore (18:06:22) 0.015u 0.020s 0:00.03 100.0% 0+0k 0+0io 0pf+0w</div>
<div style="line-height: normal; margin: 0px; color: rgb(0, 0, 0);">> mixer (18:06:23)</div>
<div style="line-height: normal; margin: 0px; color: rgb(0, 0, 0);">Intel MKL ERROR: Parameter 3 was incorrect on entry to DGEBAL.</div>
<div style="line-height: normal; margin: 0px; color: rgb(0, 0, 0);">0.331u 0.043s 0:00.08 462.5% 0+0k 0+0io 0pf+0w</div>
<div style="line-height: normal; margin: 0px; color: rgb(0, 0, 0);">error: command /gpfs/data/fs71973/pranjal222/src/wien2k/mixer mixer.def failed</div>
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<br>
</div>
<div style="line-height: normal; margin: 0px; color: rgb(0, 0, 0);">> stop error</div>
<div style="line-height: normal; margin: 0px; color: rgb(0, 0, 0);">Calculating TiC in /home/fs71973/pranjal222/WIEN2k/TiC</div>
<div style="line-height: normal; margin: 0px; color: rgb(0, 0, 0);">on l50.vsc.xcat with PID 3206379</div>
<div style="line-height: normal; margin: 0px; color: rgb(0, 0, 0);">using WIEN2k_23.2 (Release 9/3/2022) in /gpfs/data/fs71973/pranjal222/src/wien2k</div>
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<div style="line-height: normal; margin: 0px; color: rgb(0, 0, 0);"> start (Mon Jun 10 18:06:16 CEST 2024) with lapw0 (40/99 to go)</div>
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<br>
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<div style="line-height: normal; margin: 0px; color: rgb(0, 0, 0);"> cycle 1 (Mon Jun 10 18:06:16 CEST 2024) (40/99 to go)</div>
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<br>
</div>
<div style="line-height: normal; margin: 0px; color: rgb(0, 0, 0);">> lapw0 (18:06:16) 2.245u 0.088s 0:00.55 421.8% 0+0k 0+0io 0pf+0w</div>
<div style="line-height: normal; margin: 0px; color: rgb(0, 0, 0);">> lapw1 (18:06:16) 15.769u 0.892s 0:04.19 397.3% 0+0k 0+0io 0pf+0w</div>
<div style="line-height: normal; margin: 0px; color: rgb(0, 0, 0);">> lapw2 (18:06:21) 4.391u 0.372s 0:01.22 390.1% 0+0k 0+0io 0pf+0w</div>
<div style="line-height: normal; margin: 0px; color: rgb(0, 0, 0);">> lcore (18:06:22) 0.015u 0.020s 0:00.03 100.0% 0+0k 0+0io 0pf+0w</div>
<div style="line-height: normal; margin: 0px; color: rgb(0, 0, 0);">> mixer (18:06:23)</div>
<div style="line-height: normal; margin: 0px; color: rgb(0, 0, 0);">Intel MKL ERROR: Parameter 3 was incorrect on entry to DGEBAL.</div>
<div style="line-height: normal; margin: 0px; color: rgb(0, 0, 0);">0.331u 0.043s 0:00.08 462.5% 0+0k 0+0io 0pf+0w</div>
<div style="line-height: normal; margin: 0px; color: rgb(0, 0, 0);">error: command /gpfs/data/fs71973/pranjal222/src/wien2k/mixer mixer.def failed</div>
<div style="line-height: normal; margin: 0px; min-height: 24px; color: rgb(0, 0, 0);">
<br>
</div>
<div style="line-height: normal; margin: 0px; color: rgb(0, 0, 0);">> stop error</div>
<p><br>
</p>
<p><br>
</p>
<p><br>
</p>
<p>I am absolutely lost at this stage and have no clue how to fix it. </p>
<p><br>
</p>
<p><span style="color: rgb(0, 0, 0);">Strangely, I also dont see any stdout. I only see dayfile. What could be the reason?</span></p>
<p><br>
</p>
<p>It would be very helpful if someone can kindly help me. </p>
<p><br>
</p>
<p>Regards,</p>
<p>Pranjal </p>
<p><span style="font-family: "Calibri Light", sans-serif; font-size: 12pt;"> </span></p>
<p><span style="font-family: "Calibri Light", sans-serif; font-size: 12pt;">_____________________________________________________</span></p>
<p> </p>
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