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<p style="margin-top:0; margin-bottom:0">Dear Gavin</p>
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<p style="margin-top:0; margin-bottom:0">- Compilation with the option -assume buffered_io did not solve the problem.</p>
<p style="margin-top:0; margin-bottom:0">- By using the file <strong><a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16589/get_nloat.f">get_nloat.f</a></strong> provided by Eamon McDermott, the nloat message disappeared but a new error
appeared after lapwso end</p>
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<pre>L2main - QTL-B Error<br><br><a href="http://susi.theochem.tuwien.ac.at/reg_user/faq/qtlb.html" class="OWAAutoLink" id="LPlnk580365" previewremoved="true"></a>Thus I conclude that it is because of compilation issue related to Intel FC 2018 update 1.<br><br>Still working on it and looking for your help.<br><br>Osama<br></pre>
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In some cases (mostly when the spheres are extremely small or you have heavy elements) it may even happen, that during the (first or later) scf-cycle LAPW2 stops with ...</div>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" color="#000000" face="Calibri, sans-serif"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Gavin Abo <gsabo@crimson.ua.edu><br>
<b>Sent:</b> Saturday, January 13, 2018 7:04:36 PM<br>
<b>To:</b> wien@zeus.theochem.tuwien.ac.at<br>
<b>Subject:</b> Re: [Wien] Lapwso crashes with Intel 2018 update 1</font>
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<p>It does look like that might be caused by the Intel compiler version (2018 update 1) that you are using.</p>
<p><br>
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<p>Have you tried compiling with -assume nobuffered_io [ <a class="x_moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16802.html">
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16802.html</a> ]?</p>
<p><br>
</p>
<p>increase nloat in module -> This likely means the nloat value of the MODULE param block in SRC_lapwso/modules.F. However, that comment might be old such that I don't recommend changing the value by hand, because it looks like the code in get_nloat.f now
automatically adjusts the nloat value for you. <br>
</p>
<p><br>
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<p>Have you tried Eamon's workaround fix for get_nloat.f [ <a class="x_moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16589.html">
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16589.html</a> ]?<br>
</p>
<br>
<div class="x_moz-cite-prefix">On 1/12/2018 11:12 PM, Osama Yassin wrote:<br>
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<p style="margin-top:0; margin-bottom:0">Dear Gavin Abo<br>
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</p>
<p style="margin-top:0; margin-bottom:0">- I have installed Intel Compiler 2108 update 1. Then Wien2k 17.1 was complied successfully (serial and parallel).</p>
<p style="margin-top:0; margin-bottom:0">- Normal SCF cycles completed successfully using SCAN meta-GGA or PBE-GGA.</p>
<p style="margin-top:0; margin-bottom:0">- SOC was initiated from the command line using initiso_lapw. The case.inso is</p>
<p style="margin-top:0; margin-bottom:0"> </p>
<div>WFFIL<br>
4 0 0 llmax,ipr,kpot<br>
-10 1.5 Emin, Emax<br>
0 0 1 h,k,l (direction of magnetization)<br>
0 number of atoms with RLO<br>
0 0 number of atoms without SO, atomnumbers</div>
<p style="margin-top:0; margin-bottom:0">- the case.in1 is:</p>
<p style="margin-top:0; margin-bottom:0"> </p>
<div>WFFIL EF=.61137685760000000019 (WFFIL, WFPRI, ENFIL, SUPWF) <br>
7.00 11 4 ELPA pxq hm (R-MT*K-MAX,MAX L IN<br>
0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) <br>
1 0.30 0.0000 CONT 1 <br>
1 -3.77 0.0001 STOP 1 <br>
2 0.30 0.0010 CONT 1 <br>
0 0.30 0.0000 CONT 1 <br>
K-VECTORS FROM UNIT:4 -9.0 5.0 19 emin / de (emax=Ef+de) / nband</div>
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<div>- The lapwso crashes <br>
</div>
<div>
<pre>> stop error
[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeso_$loop
increase nloat in module (atpar --- lo part) 53 52
[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeso_$loop
[2] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeso_$loop
TOO MANY BANDS:</pre>
- changing the number of bands does not succeed.</div>
<div><br>
</div>
<div>- On another run I get this: Here i used mBJ+soc. Previously this case was successful with intel 2017.</div>
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<pre>lapwso 00000000004043AA Unknown Unknown Unknown
libc-2.24.so 00001460B54A0431 __libc_start_main Unknown Unknown
lapwso 00000000004044AE Unknown Unknown Unknown
lapwso 000000000042043E MAIN__ 591 lapwso.F
lapwso 0000000000414D18 hmsec_ 231 hmsec.F
lapwso 000000000040DDE7 abclm_ 187 abclm.F
lapwso 0000000000421B94 lomain_ 55 lomain.F
libpthread-2.24.s 00001460B611D5D0 Unknown Unknown Unknown
lapwso 000000000044490D Unknown Unknown Unknown
Image PC Routine Line Source
forrtl: severe (174): SIGSEGV, segmentation fault occurred
TOO MANY KJS:
- What does increase nloat in module .....
best wishes
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