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<p>Installed the version 18.0.0 of ifort and it is now working.</p>
<p>Thank you very much.</p>
<p>Best regards,<br />Rui Costa.</p>
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<td style="font-family: 'Trebuchet MS',Helvetica,sans-serif;"><span style="font-size: 14px; font-weight: bold;">Rui Mário Costa</span><br /> <a style="color: #3973ab; text-decoration: none;" href="mailto:up201100341@fc.up.pt">up201100341@fc.up.pt</a> <br />
<p style="margin: 6px 0 10px;">Estudante<br /> </p>
FACULDADE DE CIÊNCIAS DA UNIVERSIDADE DO PORTO<br /> Rua do Campo Alegre, s/n, 4169-007 Porto, Portugal<br /> <a style="color: #3973ab; text-decoration: none;" href="http://www.fc.up.pt">www.fc.up.pt</a></td>
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<p>A 2017-10-04 16:35, Gavin Abo escreveu:</p>
<blockquote type="cite" style="padding: 0 0.4em; border-left: #1010ff 2px solid; margin: 0"><!-- html ignored --> <!-- head ignored --><!-- meta ignored -->
<p>Try a different ifort compiler version or a different compiler (such as gfortran). That error is likely to be caused by a bug in the version of the compiler that you are using:</p>
<p><span style="font-family: 'Times New Roman';"><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14923.html" target="_blank" rel="noopener noreferrer">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14923.html</a></span></p>
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15459.html" target="_blank" rel="noopener noreferrer">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15459.html</a><br /> <br />
<div class="moz-cite-prefix">On 10/4/2017 7:09 AM, Rui Mario da Silva Costa wrote:</div>
<blockquote type="cite" style="padding: 0 0.4em; border-left: #1010ff 2px solid; margin: 0">
<p>Dear WIEN2k users,</p>
<p>I am trying to do an AFM GGA+U simulation on GdMnO3, for this I created a supercell to define the up and down spins and every time I run the simulation with U, it crashes in the first cycle with the message "forrtl: severe (39): error during read, unit 9, file (...)/case.vectorup" and the .dayfile says "LAPWDM crashed".</p>
<p>I tried doing the simulations in serial and parallel mode but both give the same error and without the "-orb" option the simulation runs fine. Also, if I try to do a ferromagnetic simulation in the original structure (i.e., no supercell) with U, the simulation runs fine as well.</p>
<p>I am running WIEN2k_14.2 and have the 2016.3.210 ifort version.</p>
<p><strong>1) Output error</strong></p>
<p>forrtl: severe (39): error during read, unit 9, file /home/meu-pc/WIEN2k/GdMnO3_AFM/./GdMnO3_AFM.vectorup_1<br /> Image PC Routine Line Source <br /> lapwdmc 000000000042D1F3 Unknown Unknown Unknown<br /> lapwdmc 000000000044A634 Unknown Unknown Unknown<br /> lapwdmc 000000000040F170 l2main_ 141 l2main_tmp.f<br /> lapwdmc 00000000004146CC MAIN__ 267 lapwdm.f<br /> lapwdmc 0000000000402F1E Unknown Unknown Unknown<br /> libc.so.6 00002B216F519F45 Unknown Unknown Unknown<br /> lapwdmc 0000000000402E29 Unknown Unknown Unknown</p>
<p><span>forrtl: severe (39): error during read, unit 9, file /home/meu-pc/WIEN2k/GdMnO3_AFM/./GdMnO3_AFM.vectorup_2<br /> </span>(...)</p>
<p><span>forrtl: severe (39): error during read, unit 9, file /home/meu-pc/WIEN2k/GdMnO3_AFM/./GdMnO3_AFM.vectorup_3<br /> (...)</span></p>
<p><span>forrtl: severe (39): error during read, unit 9, file /home/meu-pc/WIEN2k/GdMnO3_AFM/./GdMnO3_AFM.vectorup_4<br /> (...)</span></p>
<p><span>forrtl: severe (39): error during read, unit 9, file /home/meu-pc/WIEN2k/GdMnO3_AFM/./GdMnO3_AFM.vectorup_5<br /> (...)</span></p>
<p><strong>2) .dayfile</strong></p>
<p>start (Wed Oct 4 11:46:56 WEST 2017) with lapw0 (40/99 to go)<br /> cycle 1 (Wed Oct 4 11:46:56 WEST 2017) (40/99 to go)<br /> (...)<br /> > lapw2 -dn -p -c -orb (11:53:37) running LAPW2 in parallel mode<br /> localhost 11.0u 0.4s 0:11.86 97.2% 0+0k 8+80808io 0pf+0w<br /> localhost 10.9u 0.4s 0:11.45 99.3% 0+0k 0+70680io 0pf+0w<br /> localhost 11.0u 0.3s 0:11.94 95.3% 0+0k 0+70680io 0pf+0w<br /> localhost 10.9u 0.4s 0:11.55 98.6% 0+0k 0+70680io 0pf+0w<br /> localhost 5.1u 0.1s 0:05.28 99.2% 0+0k 8+70680io 0pf+0w<br /> Summary of lapw2para:<br /> localhost user=48.9 wallclock=52.08<br /> 52.1u 1.9s 0:21.79 248.3% 0+0k 24+436080io 0pf+0w<br /> > lapwdm -up -p -c (11:53:59) running LAPWDM in parallel mode<br /> ** LAPWDM crashed!<br /> 0.0u 0.0s 0:06.37 1.8% 0+0k 0+880io 0pf+0w<br /> error: command /home/meu-pc/Programs/WIEN2k/WIEN2k_14.2/lapwdmcpara -up -c uplapwdm.def failed</p>
<p>> stop error</p>
<p><strong>3) uplapwdm_x.error files, x=1,2,3,4,5</strong></p>
<p>Error in LAPW2DM</p>
<p><strong>4) uplapwdm.error file</strong></p>
<p>** Error in Parallel LAPWDM</p>
<p><strong>5) ls -alsrt *vector*</strong></p>
<p>165624 -rw-r--r-- 1 meu-pc <span>meu</span>-pc 169595850 Oct 4 11:05 GdMnO3_AFM.vectorup<br /> 165628 -rw-r--r-- 1 <span>meu</span>-pc <span>meu</span>-pc 169596218 Oct 4 11:11 GdMnO3_AFM.vectordn<br /> 36824 -rw-r--r-- 1 meu-pc meu-pc 37705040 Oct 4 11:49 GdMnO3_AFM.vectorup_2<br /> 36824 -rw-r--r-- 1 meu-pc meu-pc 37705040 Oct 4 11:49 GdMnO3_AFM.vectorup_4<br /> 36700 -rw-r--r-- 1 meu-pc meu-pc 37580076 Oct 4 11:49 GdMnO3_AFM.vectorup_1<br /> 36672 -rw-r--r-- 1 meu-pc meu-pc 37551036 Oct 4 11:49 GdMnO3_AFM.vectorup_3<br /> 18548 -rw-r--r-- 1 meu-pc meu-pc 18989834 Oct 4 11:50 GdMnO3_AFM.vectorup_5<br /> 36824 -rw-r--r-- 1 meu-pc meu-pc 37704960 Oct 4 11:52 GdMnO3_AFM.vectordn_4<br /> 36652 -rw-r--r-- 1 meu-pc meu-pc 37530544 Oct 4 11:52 GdMnO3_AFM.vectordn_1<br /> 36672 -rw-r--r-- 1 meu-pc meu-pc 37551036 Oct 4 11:52 GdMnO3_AFM.vectordn_3<br /> 36824 -rw-r--r-- 1 meu-pc meu-pc 37704960 Oct 4 11:52 GdMnO3_AFM.vectordn_2<br /> 18548 -rw-r--r-- 1 meu-pc meu-pc 18989834 Oct 4 11:53 GdMnO3_AFM.vectordn_5</p>
<p>I found that the 14.2 WIEN2k version gave an error in LAPW2DM and that it has a patch (<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12595.html" target="_blank" rel="noopener noreferrer">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12595.html</a>) but that was for simulations with spin-orbit, which mine do not have. Does this have anything to do with my error, if not, what can I do to fix this?</p>
<p>Thank you for your help.</p>
<p>Best regards,<br /> Rui Costa.</p>
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