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<div class="moz-cite-prefix">Dear Ecker Márquez,</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">I believe that 'libiomp5.so' is Intel's
version of the OMP library. At least on my system it is located in
the '/opt/intel/oneapi' directory.</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">Since you compiled WIEN2k with
gfortran, possibly this executable was compiled on another system
with ifort and the required libraries are not available on this
system?</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">You should probably recompile
'energyrbz' (run 'make' in $WIENROOT/SRC_trig and copy resulting
executables to $WIENROOT). Make sure the Makefile is up to date
'gfortran' is called and not 'ifort'. Alternatively, and probably
safer, recompile everything using siteconfig to make sure you have
consistent versions for all executables. Check the 'compile.msg'
logs in the SRC_* directories to make sure there were no errors.<br>
</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">Kind regards,</div>
<div class="moz-cite-prefix">Jan Doumont<br>
</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">On 04/09/2023 21:20, Marco Polo Jimenez
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CA++mMV47u6K_7aYpv_b9Wt29D1umWJQEpoTGOHy6LWjRQ7qUbQ@mail.gmail.com">
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<div dir="ltr"><span class="gmail-im">
<p dir="ltr"
style="line-height:1.38;text-align:justify;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:"Times New Roman",serif;color:rgb(0,0,0);background-color:transparent;font-weight:400;font-style:normal;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre-wrap">Dear Professor Peter Blaha and list members, </span></p>
<br>
<p dir="ltr"
style="line-height:1.38;text-align:justify;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:"Times New Roman",serif;color:rgb(0,0,0);background-color:transparent;font-weight:400;font-style:normal;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre-wrap">I am running WIEN2k version 23.2 on a machine with Ubuntu 22.04.3, 6.2.0-31-generic Linux Kernel, OpenMP and gfortran+openblas because according to the user guide (section 11.1.1) FFTW3, ELPA and LIBXC will most probably work only with gfortran and not with ifort. </span></p>
<br>
<p dir="ltr"
style="line-height:1.38;text-align:justify;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:"Times New Roman",serif;color:rgb(0,0,0);background-color:transparent;font-weight:400;font-style:normal;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre-wrap">When I installed WIEN2k there did not seem to be any errors and I was even able to make some of the trial calculations in the user guide. I have searched the mailing list, read the user guide and FAQ pages and I could not find any answer.</span></p>
<br>
<p dir="ltr"
style="line-height:1.38;text-align:justify;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:"Times New Roman",serif;color:rgb(0,0,0);background-color:transparent;font-weight:400;font-style:normal;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre-wrap">I want to use calLa_Pre to calculate the lattice parameter of a structure at a certain pressure. So after the volume optimization when I type calLa_Pre in the terminal I get the error "calLa_Pre: error while loading shared libraries: libiomp5.so: cannot open shared object file: No such file or directory". What would be your suggestions to solve this problem? </span></p>
<br>
<p dir="ltr"
style="line-height:1.38;text-align:justify;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:"Times New Roman",serif;color:rgb(0,0,0);background-color:transparent;font-weight:400;font-style:normal;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre-wrap">By the way, when I made the volume optimization (constant <a moz-do-not-send="true">a:b:c</a> ratio) at the start it appeared the message “Error in LAPW0” in </span><span style="font-size:11pt;font-family:"Times New Roman",serif;color:rgb(0,0,0);background-color:transparent;font-weight:700;font-style:normal;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre-wrap">lapw0.error </span><span style="font-size:11pt;font-family:"Times New Roman",serif;color:rgb(0,0,0);background-color:transparent;font-weight:400;font-style:normal;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre-wrap">file but that did not stop the calculation, at the end the message had disappeared and there were not more hints about an error in </span><span style="font-size:11pt;font-family:"Times New Roman",serif;color:rgb(0,0,0);background-color:transparent;font-weight:700;font-style:normal;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre-wrap">case.dayfile</span><span style="font-size:11pt;font-family:"Times New Roman",serif;color:rgb(0,0,0);background-color:transparent;font-weight:400;font-style:normal;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre-wrap"> or </span><span style="font-size:11pt;font-family:"Times New Roman",serif;color:rgb(0,0,0);background-color:transparent;font-weight:700;font-style:normal;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre-wrap">STDOUT</span><span style="font-size:11pt;font-family:"Times New Roman",serif;color:rgb(0,0,0);background-color:transparent;font-weight:400;font-style:normal;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre-wrap"> files. In fact I could even plot the curve of energy versus volume.</span></p>
<br>
<p dir="ltr"
style="line-height:1.38;text-align:justify;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:"Times New Roman",serif;color:rgb(0,0,0);background-color:transparent;font-weight:400;font-style:normal;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre-wrap">I also want to calculate the band structure and DOS with a hybrid functional and when I ran the hybrid calculation something similar happened but this time with the file </span><span style="font-size:11pt;font-family:"Times New Roman",serif;color:rgb(0,0,0);background-color:transparent;font-weight:700;font-style:normal;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre-wrap">hf.error</span><span style="font-size:11pt;font-family:"Times New Roman",serif;color:rgb(0,0,0);background-color:transparent;font-weight:400;font-style:normal;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre-wrap"> in which appeared the message “** Error in Parallel HF”, also in </span><span style="font-size:11pt;font-family:"Times New Roman",serif;color:rgb(0,0,0);background-color:transparent;font-weight:700;font-style:normal;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre-wrap">hf_1.error</span><span style="font-size:11pt;font-family:"Times New Roman",serif;color:rgb(0,0,0);background-color:transparent;font-weight:400;font-style:normal;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre-wrap"> and </span><span style="font-size:11pt;font-family:"Times New Roman",serif;color:rgb(0,0,0);background-color:transparent;font-weight:700;font-style:normal;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre-wrap">hf_2.error </span><span style="font-size:11pt;font-family:"Times New Roman",serif;color:rgb(0,0,0);background-color:transparent;font-weight:400;font-style:normal;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre-wrap">files appeared “error in hf” but that did not stop the job and again does not seem to me to be any other hint of an error in </span><span style="font-size:11pt;font-family:"Times New Roman",serif;color:rgb(0,0,0);background-color:transparent;font-weight:700;font-style:normal;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre-wrap">case.dayfile</span><span style="font-size:11pt;font-family:"Times New Roman",serif;color:rgb(0,0,0);background-color:transparent;font-weight:400;font-style:normal;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre-wrap"> or </span><span style="font-size:11pt;font-family:"Times New Roman",serif;color:rgb(0,0,0);background-color:transparent;font-weight:700;font-style:normal;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre-wrap">STDOUT</span><span style="font-size:11pt;font-family:"Times New Roman",serif;color:rgb(0,0,0);background-color:transparent;font-weight:400;font-style:normal;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre-wrap"> files. Of course all the error messages disappeared when the calculation finished and also I can plot the band structure and DOS without problem. Are these important errors that should make me think about recompiling WIEN2k or could they be just ignored? </span></p>
<br>
<p dir="ltr"
style="line-height:1.38;text-align:justify;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:"Times New Roman",serif;color:rgb(0,0,0);background-color:transparent;font-weight:400;font-style:normal;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre-wrap">On the other hand, when I try to run the same hybrid calculation but including SOC interaction, then it appears the next error in </span><span style="font-size:11pt;font-family:"Times New Roman",serif;color:rgb(0,0,0);background-color:transparent;font-weight:700;font-style:normal;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre-wrap">STDOUT</span><span style="font-size:11pt;font-family:"Times New Roman",serif;color:rgb(0,0,0);background-color:transparent;font-weight:400;font-style:normal;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre-wrap"> file:</span></p>
<br>
</span>
<p class="MsoNormal">/home/hybriquantum12b/programas/WIEN2k-23.2/energyrbz:
error
while loading shared libraries: libiomp5.so: cannot open
shared object file: No
such file or directory<span></span></p>
<p class="MsoNormal">0.000u 0.000s 0:00.00 0.0% 0+0k
0+0io 0pf+0w<span></span></p>
<p class="MsoNormal">Error: command
/home/hybriquantum12b/programas/WIEN2k-23.2/energyrbz
energirbz.def failed<span></span></p>
<p class="MsoNormal">ENERGYRBZ END<span></span></p>
<p class="MsoNormal">At line 48 of file fermi_tmp.F (unit = 30,
file = ‘insb_yswc_soc.energyhfso_rbz’)<span></span></p>
<p class="MsoNormal">Fortran runtime error : End of file<span></span></p>
<p class="MsoNormal"><span> </span></p>
<p class="MsoNormal">Error termination. Backtrace:<span></span></p>
<p class="MsoNormal">#0 0x149530623ad0 in ???<span></span></p>
<p class="MsoNormal">#1 0x149530624649 in ???<span></span></p>
<p class="MsoNormal">#2 0x1495306257f in ???<span></span></p>
<p class="MsoNormal">#3 0x1495308784ab in ???<span></span></p>
<p class="MsoNormal">#4 0x149530878a82 in ???<span></span></p>
<p class="MsoNormal">#5 0x149530875c08 in ???<span></span></p>
<p class="MsoNormal">#6 0x1495308799e8 in ???<span></span></p>
<p class="MsoNormal">#7 0x14953087b135 in ???<span></span></p>
<p class="MsoNormal">#8 0x560c14877216 in ???<span></span></p>
<p class="MsoNormal">#9 0x560c148a2c81 in ???<span></span></p>
<p class="MsoNormal">#10 0x560c148486ce in ???<span></span></p>
<p class="MsoNormal">#11 0x149530229d8f in
__libc_start_call_main<span></span></p>
<p class="MsoNormal"> at
../sysdeps/nptl/libc_start_call_main.h:58<span></span></p>
<p class="MsoNormal">#12 0x149530229e3f in
__libc_start_main_impl<span></span></p>
<p class="MsoNormal"> at ../csu/libc-start.c:392<span></span></p>
<p class="MsoNormal">#13 0x560c148486f4 in ???<span></span></p>
<p class="MsoNormal">#14 0xffffffffffffffff in ???<span></span></p>
<p class="MsoNormal"><span> </span></p>
<p class="MsoNormal">> stop error</p>
<p class="MsoNormal"><br>
</p>
<span class="gmail-im">
<p dir="ltr"
style="line-height:1.38;text-align:justify;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:"Times New Roman",serif;color:rgb(0,0,0);background-color:transparent;font-weight:400;font-style:normal;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre-wrap">As libiomp5.so is part of OpenMP then I tried to run again the calculation but not in parallel (k-point parallelization) and in that case, although the error “energyrbz: error while loading shared libraries: libiomp5.so: cannot open shared object file: No such file or directory” continued appearing (one time for every cycle), the calculation did not stop. What can I do? Thanks in advance.</span></p>
<br>
<p dir="ltr"
style="line-height:1.38;text-align:justify;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:"Times New Roman",serif;color:rgb(0,0,0);background-color:transparent;font-weight:400;font-style:normal;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre-wrap">Best regards,</span></p>
<p dir="ltr"
style="line-height:1.38;text-align:justify;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:"Times New Roman",serif;color:rgb(0,0,0);background-color:transparent;font-weight:400;font-style:normal;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre-wrap">Ecker Márquez</span></p>
</span></div>
<br>
<fieldset class="moz-mime-attachment-header"></fieldset>
<pre class="moz-quote-pre" wrap="">_______________________________________________
Wien mailing list
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SEARCH the MAILING-LIST at: <a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a>
</pre>
</blockquote>
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