<div dir="ltr">Wien2k does not "require" libraries -- your environment does. The message "libfftw3.so.3 cannot open.."<span class="gmail_default" style="font-family:verdana,sans-serif;color:rgb(0,0,0)"> is because of how you have things setup. Thus this is something you have to resolve, sorry.</span><div><span class="gmail_default" style="font-family:verdana,sans-serif;color:rgb(0,0,0)"><br></span></div><div><span class="gmail_default" style="font-family:verdana,sans-serif;color:rgb(0,0,0)">With respect to the other problem, I expect that lapw1 (or lapw0) failed; sometimes run_lapw keeps going and only fails with lapw2. Please first check if those work, i.e. do "cat *.error".</span></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, May 20, 2021 at 11:55 AM Xudong Huai <<a href="mailto:xhuai@g.clemson.edu">xhuai@g.clemson.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>Thanks for your reply. I apologize for this missing information.</div><div>I thought these modules should be loaded automatically when installed properly, that's why I assumed that there is a problem with the additional library.</div><div><br></div><div>As for the first problem, if the modules are not loaded manually: </div><div><br></div><div>
<p class="MsoNormal" style="text-align:left;margin:0cm;font-size:10.5pt" align="left"><span style="font-family:monospace"><span style="font-size:9pt" lang="EN-US">next is dstart<span></span></span></span></p><span style="font-family:monospace">
</span><p class="MsoNormal" style="text-align:left;margin:0cm;font-size:10.5pt" align="left"><span style="font-family:monospace"><span style="font-size:9pt" lang="EN-US">><span> </span>dstart<span>
</span>-p > & .mist<span>
</span>(15:18:36)<span> </span><span style="color:red">\n stop error \n</span><span></span></span></span></p><span style="font-family:monospace">
</span><p class="MsoNormal" style="text-align:left;margin:0cm;font-size:10.5pt" align="left"><span style="font-family:monospace"><span style="font-size:9pt" lang="EN-US">[xhuai@node1643
TiC_Test_20]$<span></span></span></span></p><span style="font-family:monospace">
</span><p class="MsoNormal" style="text-align:left;margin:0cm;font-size:10.5pt" align="left"><span style="font-family:monospace"><span style="font-size:9pt" lang="EN-US">[xhuai@node1643
TiC_Test_20]$ <span style="background:none 0% 0% repeat scroll yellow">run_lapw</span><span></span></span></span></p><span style="font-family:monospace">
</span><p class="MsoNormal" style="text-align:left;margin:0cm;font-size:10.5pt" align="left"><span style="font-family:monospace"><span style="font-size:9pt" lang="EN-US">/zfs/trangroup/WIEN2k/lapw0:
error while loading shared libraries: libfftw3.so.3: cannot open shared object
file: No such file or directory<span></span></span></span></p><span style="font-family:monospace">
</span><p class="MsoNormal" style="text-align:left;margin:0cm;font-size:10.5pt" align="left"><span style="font-family:monospace"><span style="font-size:9pt" lang="EN-US">grep: *scf1*: No
such file or directory<span></span></span></span></p><span style="font-family:monospace">
</span><p class="MsoNormal" style="text-align:left;margin:0cm;font-size:10.5pt" align="left"><span style="font-family:monospace"><span style="font-size:9pt" lang="EN-US">grep: lapw2*.error:
No such file or directory<span></span></span></span></p><span style="font-family:monospace">
</span><p class="MsoNormal" style="text-align:left;margin:0cm;font-size:10.5pt" align="left"><span style="font-family:monospace"><span style="font-size:9pt" lang="EN-US"><span> </span></span></span></p><span style="font-family:monospace">
</span><p class="MsoNormal" style="text-align:left;margin:0cm;font-size:10.5pt" align="left"><span style="font-family:monospace"><span style="font-size:9pt" lang="EN-US">><span> </span>stop error</span></span></p><p class="MsoNormal" style="text-align:left;margin:0cm;font-size:10.5pt;font-family:等线" align="left"><br></p><p class="MsoNormal" style="text-align:left;margin:0cm;font-size:10.5pt;font-family:等线" align="left"><br></p><p class="MsoNormal" style="text-align:left;margin:0cm;font-size:10.5pt;font-family:等线" align="left">After the modules are loaded:</p><p class="MsoNormal" style="text-align:left;margin:0cm;font-size:10.5pt;font-family:等线" align="left"><br></p><p class="MsoNormal" style="text-align:left;margin:0cm;font-size:10.5pt;font-family:等线" align="left">
</p><p class="MsoNormal" style="text-align:left;margin:0cm;font-size:10.5pt" align="left"><span style="font-family:monospace"><span lang="EN-US">next is
dstart<span></span></span></span></p><span style="font-family:monospace">
</span><p class="MsoNormal" style="text-align:left;margin:0cm;font-size:10.5pt" align="left"><span style="font-family:monospace"><span lang="EN-US">><span> </span>dstart<span>
</span>-p > & .mist<span>
</span>(23:47:32)<span style="color:red"> running dstart in single mode</span><span></span></span></span></p><span style="font-family:monospace">
</span><p class="MsoNormal" style="text-align:left;margin:0cm;font-size:10.5pt" align="left"><span style="font-family:monospace"><span lang="EN-US">STOP
DSTART ENDS<span></span></span></span></p><span style="font-family:monospace">
</span><p class="MsoNormal" style="text-align:left;margin:0cm;font-size:10.5pt" align="left"><span style="font-family:monospace"><span lang="EN-US">3.320u
0.021s 0:00.36 927.7%<span> </span>0+0k 59320+392io
4pf+0w<span></span></span></span></p><span style="font-family:monospace">
</span><p class="MsoNormal" style="text-align:left;margin:0cm;font-size:10.5pt" align="left"><span style="font-family:monospace"><span lang="EN-US"><span> </span></span></span></p><span style="font-family:monospace">
</span><p class="MsoNormal" style="text-align:left;margin:0cm;font-size:10.5pt" align="left"><span style="font-family:monospace"><span lang="EN-US">----->
check in<span> </span>TiC_Test_24.outputd<span> </span>if gmax > gmin, normalization<span></span></span></span></p><span style="font-family:monospace">
</span><p class="MsoNormal" style="text-align:left;margin:0cm;font-size:10.5pt" align="left"><span style="font-family:monospace"><span lang="EN-US">xhuai:
Command not found.<span></span></span></span></p><span style="font-family:monospace">
</span><p class="MsoNormal" style="text-align:left;margin:0cm;font-size:10.5pt" align="left"><span style="font-family:monospace"><span lang="EN-US">----->
new TiC_Test_24.in0 generated<span></span></span></span></p><span style="font-family:monospace">
</span><p class="MsoNormal" style="text-align:left;margin:0cm;font-size:10.5pt" align="left"><span style="font-family:monospace"><span lang="EN-US">----->
do you want to perform a spinpolarized calculation ? (n/y)<span></span></span></span></p><span style="font-family:monospace">
</span><p class="MsoNormal" style="text-align:left;margin:0cm;font-size:10.5pt" align="left"><span style="font-family:monospace"><span style="background:none 0% 0% repeat scroll yellow" lang="EN-US">n</span><span lang="EN-US"><span></span></span></span></p><span style="font-family:monospace">
</span><p class="MsoNormal" style="text-align:left;margin:0cm;font-size:10.5pt" align="left"><span style="font-family:monospace"><span lang="EN-US"><span> </span>init_lapw finished ok</span></span></p><p class="MsoNormal" style="text-align:left;margin:0cm;font-size:10.5pt" align="left"><span style="font-family:monospace"><span lang="EN-US"><br></span></span></p><p class="MsoNormal" style="text-align:left;margin:0cm;font-size:10.5pt;font-family:等线" align="left">The second problem is, after the init_lapw finished,</p><p class="MsoNormal" style="text-align:left;margin:0cm;font-size:10.5pt;font-family:等线" align="left"><br></p><p class="MsoNormal" style="text-align:left;margin:0cm;font-size:10.5pt;font-family:等线" align="left">
</p><p class="MsoNormal" style="text-align:left;margin:0cm;font-size:10.5pt" align="left"><span style="font-family:monospace"><span lang="EN-US">[xhuai@node1657
TiC_Test_24]$ <span style="background:none 0% 0% repeat scroll yellow">run_lapw</span><span></span></span></span></p><span style="font-family:monospace">
</span><p class="MsoNormal" style="text-align:left;margin:0cm;font-size:10.5pt" align="left"><span style="font-family:monospace"><span lang="EN-US">STOP<span> </span>LAPW0 END<span></span></span></span></p><span style="font-family:monospace">
</span><p class="MsoNormal" style="text-align:left;margin:0cm;font-size:10.5pt" align="left"><span style="font-family:monospace"><span lang="EN-US">STOP<span> </span>LAPW1 END<span></span></span></span></p><span style="font-family:monospace">
</span><p class="MsoNormal" style="text-align:left;margin:0cm;font-size:10.5pt" align="left"><span style="font-family:monospace"><span lang="EN-US">STOP
LAPW2 - Error. Check file lapw2.error<span></span></span></span></p><span style="font-family:monospace">
</span><p class="MsoNormal" style="text-align:left;margin:0cm;font-size:10.5pt" align="left"><span style="font-family:monospace"><span lang="EN-US"><span> </span></span></span></p><span style="font-family:monospace">
</span><p class="MsoNormal" style="text-align:left;margin:0cm;font-size:10.5pt" align="left"><span style="font-family:monospace"><span lang="EN-US">><span> </span>stop error<span></span></span></span></p><span style="font-family:monospace">
</span><p class="MsoNormal" style="text-align:left;margin:0cm;font-size:10.5pt" align="left"><span style="font-family:monospace"><span lang="EN-US">[xhuai@node1657
TiC_Test_24]$ <span style="background:none 0% 0% repeat scroll yellow">module list</span><span></span></span></span></p><span style="font-family:monospace">
</span><p class="MsoNormal" style="text-align:left;margin:0cm;font-size:10.5pt" align="left"><span style="font-family:monospace"><span lang="EN-US"><span> </span></span></span></p><span style="font-family:monospace">
</span><p class="MsoNormal" style="text-align:left;margin:0cm;font-size:10.5pt" align="left"><span style="font-family:monospace"><span lang="EN-US">Currently
Loaded Modules:<span></span></span></span></p><span style="font-family:monospace">
</span><p class="MsoNormal" style="text-align:left;margin:0cm;font-size:10.5pt" align="left"><span style="font-family:monospace"><span lang="EN-US"><span> </span>1) openblas/0.3.10-gcc/8.3.1<span> </span>2) fftw/3.3.8-gcc/8.3.1-nompi<span></span></span></span></p><span style="font-family:monospace">
</span><p class="MsoNormal" style="text-align:left;margin:0cm;font-size:10.5pt" align="left"><span style="font-family:monospace"><span lang="EN-US"><span> </span></span></span></p><span style="font-family:monospace">
</span><p class="MsoNormal" style="text-align:left;margin:0cm;font-size:10.5pt" align="left"><span style="font-family:monospace"><span lang="EN-US"><span> </span></span></span></p><span style="font-family:monospace">
</span><p class="MsoNormal" style="text-align:left;margin:0cm;font-size:10.5pt" align="left"><span style="font-family:monospace"><span lang="EN-US"><span> </span></span></span></p><span style="font-family:monospace">
</span><p class="MsoNormal" style="text-align:left;margin:0cm;font-size:10.5pt" align="left"><span style="font-family:monospace"><span lang="EN-US">[xhuai@node1657
TiC_Test_24]$ <span style="background:none 0% 0% repeat scroll yellow">cat
lapw2.error</span><span></span></span></span></p><span style="font-family:monospace">
</span><p class="MsoNormal" style="text-align:left;margin:0cm;font-size:10.5pt" align="left"><span style="font-family:monospace"><span lang="EN-US"><span> </span><span style="color:red">'LAPW2' - can't open
unit: 15<span></span></span></span></span></p><span style="font-family:monospace">
</span><p class="MsoNormal" style="text-align:left;margin:0cm;font-size:10.5pt" align="left"><span style="font-family:monospace"><span style="color:red" lang="EN-US"><span> </span>'LAPW2' - <span> </span>filename: TiC_Test_24.tmp<span></span></span></span></p><span style="font-family:monospace">
</span><p class="MsoNormal" style="text-align:left;margin:0cm;font-size:10.5pt;font-family:等线" align="left"><span style="color:red" lang="EN-US"><span style="font-family:monospace">'LAPW2' -<span>
</span>status: scratch<span> </span>form:
unformatted</span></span></p><p class="MsoNormal" style="text-align:left;margin:0cm;font-size:10.5pt;font-family:等线" align="left"><br></p><p class="MsoNormal" style="text-align:left;margin:0cm;font-size:10.5pt;font-family:等线" align="left">Please let me know if any other information is needed.<br></p><p class="MsoNormal" style="text-align:left;margin:0cm;font-size:10.5pt;font-family:等线" align="left"><span style="color:red" lang="EN-US"><span style="font-family:monospace"></span><span></span></span></p>
<p class="MsoNormal" style="text-align:left;margin:0cm;font-size:10.5pt;font-family:等线" align="left"><br><span lang="EN-US"><span></span></span></p>
<p class="MsoNormal" style="text-align:left;margin:0cm;font-size:10.5pt;font-family:等线" align="left"><span style="font-size:9pt;font-family:"Times New Roman",serif" lang="EN-US"><span></span></span></p>
</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, May 20, 2021 at 12:26 PM Laurence Marks <<a href="mailto:laurence.marks@gmail.com" target="_blank">laurence.marks@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif;color:rgb(0,0,0)">You have not provided enough information for anyone to do more than make a wild guess!</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:rgb(0,0,0)"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:rgb(0,0,0)">If there are issues with libraries, that is an issue with either or both what you have in LD_LIBRARY_PATH and the modules. There is no magic about Wien2k that is needed beyond standard -- which does not answer anything.</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:rgb(0,0,0)"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:rgb(0,0,0)">If it is library, please provide the error message and/or use ldd to look at the executables.</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, May 20, 2021 at 11:18 AM Xudong Huai <<a href="mailto:xhuai@g.clemson.edu" target="_blank">xhuai@g.clemson.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div><font size="2">Dear Wien2k developers,</font></div><div><font size="2"><br></font>
</div><div><font size="2">I am running wien2k version 19.1 on a supercomputer with operating system Cent OS8, fortran compiler gfortran (we also have ifort).</font></div><div><font size="2"><br></font></div><div><font size="2">The purpose of my calculations is to use the TiC example to check if WIEN2k is installed, compiled, and configured properly.<br></font></div><div><br></div><font size="2">While running the TiC example, there are two things happened. <br>First, we need to load modules manually ("module load fftw/3.3.8-gcc/8.3.1-nompi" and "module load openblas/0.3.10-gcc/8.3.1") otherwise we cannot finish "init_lapw".<br></font><div><font size="2">Second, after we finish "init_lapw" error appears when running LAPW2.<br></font></div><div><br></div><div><font size="2">We think that the problem should be related to improper installation, and we found that additional libraries are required. So we would like to ask what is the proper additional library for our system?</font></div><div><font size="2"><br></font></div><div><font size="2">Thank you for reading my question, any suggestion is appreciated,</font></div><div><font size="2">Xudong Huai<br></font></div></div>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr">Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu/" target="_blank">www.numis.northwestern.edu</a><div>"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert <span style="font-family:Arial,Helvetica,sans-serif;font-size:12.8px">Szent-</span><span style="font-family:Arial,Helvetica,sans-serif;font-size:small;color:rgb(34,34,34)">Györgyi</span></div></div></div>