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<p>The output below looks like it is from a *.error and
case.dayfile. While that is partially informative, it seems
insufficient. So I doubt anybody can help you with the given
information. I suggest you look further for additional error
messages.</p>
<p>Usually such an error is accompanied with a forrtl (if WIEN2k was
built with the Intel Fortran compiler with the -traceback setting)
or mpi error message. The MPI_COMM_WORLD error from mpirun and
forrtl: severe (174): SIGSEGV looks like an example of something
similar you might find for both at [
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01723.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01723.html</a>
].<br>
</p>
<p>If I recall correctly, those usually seemed to be in the standard
error output of the terminal if entering the command directly in
the terminal or standard output file if using a queue system.
Though, on rare occurrences, I think some error message appeared
in other files such as :parallel, .time*, .stdout*, .lapw1para.
Refer to reference [11] at [
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17970.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17970.html</a>
]. There are cases that happen less often were there are no error
messages. Check the output files such as the case.output* and
case.scf* files. There are sometimes messages like WARNINGS or
indicators of problematic data (NaN, ****). Also, don't forget
about the possibility of compiler issues (as I don't see a mention
of what compiler you used) [
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17288.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17288.html</a>
].<br>
</p>
<p>Since lapw1cpara is a symbolic link to the lapw1para_lapw script
file, you could also try turning on echo (-x) [or verbose (-v)] by
changing the first line temporarily in lapw1para_lapw for example
to [
<a class="moz-txt-link-freetext" href="https://docs.oracle.com/cd/E19683-01/816-0210/6m6nb7m71/index.html">https://docs.oracle.com/cd/E19683-01/816-0210/6m6nb7m71/index.html</a>
]:</p>
<p>#!/bin/csh -xf<br>
</p>
<p>Using that to help debug/troubleshoot is something I got from
mailing list archive: <br>
</p>
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17930.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17930.html</a><br>
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07734.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07734.html</a>
<p><br>
</p>
<div class="moz-cite-prefix">On 9/11/2018 9:10 AM, sandeep Kumar
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAG4N5ynt4wJxR6ki5suLU_8HewPMJFCZuotDDHcJAXFqaG7zbA@mail.gmail.com">
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<div>Dear Prof. Peter Blaha and WIEN2k Users,</div>
<div><br>
</div>
<div>
<div>I got an error when I was trying to calculate the
NMR chemical shift of all atoms in NaCaPO4. The scf
finished nicely (in parallel mode), </div>
<div>but when I did "x_nmr_lapw -p " (after "x_nmr_lapw
-mode in1 -focus O"), I got errors. Howver, nmr_q0
was created and I got an errors in LAPW1. The error
was below:</div>
</div>
<div><br>
</div>
<div>
<div>** Error in Parallel LAPW1</div>
<div>** LAPW1 STOPPED at Tue Sep 11 16:52:39 IDT 2018</div>
<div>** check ERROR FILES!</div>
<div> Error in LAPW1</div>
</div>
<div><br>
</div>
<div>and the output details are:</div>
<div><br>
</div>
<div>klist .... ready</div>
<div><br>
</div>
<div>nmr: klists .... done</div>
<div><br>
</div>
<div>cd ./nmr_q0 ... x lapw1 -nmr -c -p -scratch ./</div>
<div> starting parallel lapw1 at Tue Sep 11 08:28:54 IDT
2018</div>
<div>-> starting parallel LAPW1 jobs at Tue Sep 11
08:28:54 IDT 2018</div>
<div>running LAPW1 in parallel mode (using .machines)</div>
<div>6 number_of_parallel_jobs</div>
<div>[1] 659</div>
<div>[2] 711</div>
<div>[3] 787</div>
<div>[4] 863</div>
<div>[5] 976</div>
<div>[6] 1051</div>
<div> exciton10(1) 13730.809u 51.902s 4:03:10.73
94.46% 0+0k 0+0io 0pf+0w</div>
<div> exciton10(1) 13665.578u 70.931s 8:16:25.69
46.12% 0+0k 0+0io 0pf+0w</div>
<div> exciton10(1) 4.504u 15.270s 2:27.88 13.37%
0+0k 0+0io 0pf+0w</div>
<div> exciton10(1) 13839.711u 66.818s 8:22:41.08
46.11% 0+0k 0+0io 0pf+0w</div>
<div> exciton10(1) 13835.693u 70.164s 8:23:41.55
46.01% 0+0k 0+0io 0pf+0w</div>
<div> exciton10(1) 13437.276u 54.243s 6:43:58.23
55.66% 0+0k 0+0io 0pf+0w</div>
<div> Summary of lapw1para:</div>
<div> exciton10 k=6 user=68513.6
wallclock=2294.88</div>
<div>** LAPW1 crashed!</div>
<div>1.164u 2.922s 8:24:14.40 0.0% 0+0k 27024+1952io
235pf+0w</div>
<div>error: command
/home/qnt/sandeep/CODES/WIEN2k_18.1_libxc/lapw1cpara -c
lapw1.def failed</div>
<div><br>
</div>
<div>stop error</div>
<div><br>
</div>
<div><br>
</div>
<div>Please suggest me what should I do in this case. I
would be thankful to you.</div>
<div><br>
</div>
<div>Thanks</div>
<div><br>
</div>
<div>Sandeep</div>
<div><br>
</div>
<div><br>
</div>
-- <br>
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<div>
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<div>Dr. Sandeep Kumar (Postdoctoral Research
Fellow)<br>
Institute for Nanotechnology & Advanced
Materials, </div>
<div>Department of Chemistry,<br>
Bar-Ilan University, Ramat-Gan 52900, Israel<br>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
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