<!DOCTYPE html>
<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
</head>
<body text="#000000" bgcolor="#FFFFFF">
<p><i>I placed the print statement in the source code of
integrate_current.F</i></p>
<p> <br>
ind_at=0<br>
do iat=1,nat<br>
do iatm=1,mult(iat)<br>
<br>
ind_at=ind_at+1<br>
<br>
B_in_tot(:,:,ind_at)=(B_in_tot(:,:,ind_at)+transpose(B_in_tot(:,:,ind_at)))*0.5d0<br>
<br>
do ii=1,3<br>
shilding(ind_at)=shilding(ind_at)-B_in_tot(ii,ii,ind_at)/3.0d0<br>
shilding_oca(ind_at)=shilding_oca(ind_at)-B_in_oca(ii,ii,ind_at)/3.0d0<br>
enddo<br>
<br>
tmptens(:,:)=-B_in_tot(:,:,ind_at)
!!! PB (neg sign)<br>
<br>
<b> print *, 'The value of tmptens is ',
tmptens</b><br>
<br>
call
dgeev('N','V',3,tmptens,3,WR,WI,VL,3,VR,3,work,12,info)<br>
</p>
<p><i>But I see no output in the calculation:</i></p>
<p> EXECUTING: /usr/local/WIEN2k/nmr -case Analcime_NaAlSi2O6H2O
-mode integ -green <br>
<br>
** On entry to DGEBAL parameter number 3 had an illegal value<br>
** On entry to DGEHRD parameter number 2 had an illegal value<br>
** On entry to DORGHR parameter number 2 had an illegal value<br>
** On entry to DHSEQR parameter number 4 had an illegal value<br>
STOP DGEEV in integrate_current.f<br>
<br>
stop<br>
<br>
</p>
<p><i>Any ideas?</i></p>
<p><br>
</p>
<p>Regards,</p>
<p>Michael</p>
<p><br>
</p>
<div class="moz-cite-prefix">Am 31.10.2025 um 18:38 schrieb Peter
Blaha:<br>
</div>
<blockquote type="cite"
cite="mid:d8b1fe82-ea98-47d0-a181-03a980a236f5@tuwien.ac.at">print
*, tmpdens
<br>
<br>
just before the line call dgeev
<br>
<br>
It will give you 9 values on the screen (or stdout)
<br>
<br>
Am 31.10.2025 um 18:26 schrieb Michael Fechtelkord via Wien:
<br>
<blockquote type="cite">I have not used mpi in that run
<br>
<br>
<br>
It was already a sequential run.
<br>
<br>
<br>
How can I catch tmpdens array before it is erased?
<br>
<br>
Am 31.10.2025 um 18:11 schrieb Peter Blaha:
<br>
<blockquote type="cite">Hmm.
<br>
<br>
Then the next step is to print out the array tmpdens just
before the call to dgeev.
<br>
<br>
If this contains NaNs, then one has to search where they
come from.
<br>
<br>
PS: x_nmr -mode integ is fast, one could run it without mpi
and check if the same happens.
<br>
<br>
Am 31.10.2025 um 17:45 schrieb Michael Fechtelkord via Wien:
<br>
<blockquote type="cite">Thanks Gerhard for your remarks!
<br>
<br>
<br>
I now compiled WIEN2k completely without using intel things,
using gfortran, gcc (15.2.1), openblas with openmp and only
sequential runs (no mpi). The result of the calculation is
very similar to the one with MKL but contains much more
information:
<br>
<br>
EXECUTING: /usr/local/WIEN2k/nmr -case
Analcime_NaAlSi2O6H2O - mode integ -green
<br>
<br>
** On entry to DGEBAL parameter number 3 had an illegal
value
<br>
** On entry to DGEHRD parameter number 2 had an illegal
value
<br>
** On entry to DORGHR parameter number 2 had an illegal
value
<br>
** On entry to DHSEQR parameter number 4 had an illegal
value
<br>
STOP DGEEV in integrate_current.f
<br>
<br>
stop
<br>
<br>
<br>
Regards,
<br>
<br>
Michael
<br>
<br>
<br>
Am 30.10.2025 um 21:36 schrieb Fecher, Gerhard:
<br>
<blockquote type="cite">Both, dgeev and dgebal are lapack
routines,
<br>
Did you try to use the original routines from netlib.org ?
Or any other precompiled versions found in the linux
distributions instead of mkl ?
<br>
<br>
Ciao
<br>
Gerhard
<br>
<br>
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
<br>
"I think the problem, to be quite honest with you,
<br>
is that you have never actually known what the question
is."
<br>
<br>
====================================
<br>
Dr. Gerhard H. Fecher
<br>
Institut of Physics
<br>
Johannes Gutenberg - University
<br>
55099 Mainz
<br>
________________________________________
<br>
Von: Wien [<a class="moz-txt-link-abbreviated" href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a>] im
Auftrag von Michael Fechtelkord via Wien
[<a class="moz-txt-link-abbreviated" href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a>]
<br>
Gesendet: Donnerstag, 30. Oktober 2025 18:52
<br>
An: A Mailing list for WIEN2k users
<br>
Cc: Michael Fechtelkord
<br>
Betreff: Re: [Wien] Error in MKL 2024.2 during NMR
integration
<br>
<br>
Thanks Peter for your help!
<br>
<br>
<br>
I tried both I changed it from 12 to 24 and also to 100.
The error
<br>
remains and recompiled the nmr module of WIEN2k. Intel
oneMKL ERROR:
<br>
Parameter 3 was incorrect on entry to DGEBAL. But the
referring to DGEEV
<br>
is now missing (INFO of DGEEV in integrate_current.f -1
<br>
DGEEV in integrate_current.f) does not show up anymore.
<br>
<br>
<br>
Best regards,
<br>
<br>
Michael
<br>
<br>
Am 30.10.2025 um 17:16 schrieb Peter Blaha:
<br>
<blockquote type="cite">Just a short analysis:
<br>
<br>
in integrate_current.f some 3x3 matrix is set up and
diagonalized in
<br>
dgeev.
<br>
<br>
I guess Intel may violate the dimensions of the WORK
vector (some
<br>
empty working space for this subroutine), which in the
doku has a
<br>
value of 4*N, i.e. 12
<br>
This is what we supply.
<br>
I remember that we had some problems with some mkl
diagonalization in
<br>
lapwso at some point, which we fixed by larger
work-arrays than
<br>
"necessary".
<br>
<br>
So if you want to try to fix it, I'd change 2 lines in
<br>
integrate_current.f:
<br>
<br>
<br>
real*8 ::
WR(3),WI(3),VL(3,3),VR(3,3),work(12)
<br>
and
<br>
call
<br>
dgeev('N','V',3,tmptens,3,WR,WI,VL,3,VR,3,work,12,info)
<br>
<br>
to
<br>
real*8 ::
WR(3),WI(3),VL(3,3),VR(3,3),work(24)
<br>
and
<br>
call
<br>
dgeev('N','V',3,tmptens,3,WR,WI,VL,3,VR,3,work,24,info)
<br>
<br>
24 is just a guess. Since this is tiny anyway, you can
also put 100 or
<br>
so.
<br>
<br>
Regards
<br>
Peter
<br>
<br>
Am 30.10.2025 um 14:46 schrieb Michael Fechtelkord via
Wien:
<br>
<blockquote type="cite">The origin of the problem is in
integrate_current.f
<br>
<br>
<br>
calling DGEEV .. and it happens currently only for the
nmr
<br>
calculation of analcime.. (currently using MKL 2025.3
and ifx, gcc
<br>
15.2.1)
<br>
<br>
<br>
Regards,
<br>
<br>
Michael
<br>
<br>
<br>
EXECUTING: mpirun -np 4 -machinefile
.machine_nmrinteg
<br>
/usr/local/ WIEN2k/nmr_mpi -case Analcime_NaAlSi2O6H2O
-mode integ
<br>
-green
<br>
<br>
<br>
Intel oneMKL ERROR: Parameter 3 was incorrect on entry
to DGEBAL.
<br>
<br>
..
<br>
<br>
Intel oneMKL ERROR: Parameter 3 was incorrect on entry
to DGEBAL.
<br>
INFO of DGEEV in integrate_current.f -1
<br>
DGEEV in integrate_current.f
<br>
<br>
===================================================================================
<br>
<br>
= BAD TERMINATION OF ONE OF YOUR APPLICATION
PROCESSES
<br>
= RANK 1 PID 3335 RUNNING AT localhost
<br>
= KILLED BY SIGNAL: 9 (Killed)
<br>
===================================================================================
<br>
<br>
<br>
<br>
Am 24.09.2025 um 11:59 schrieb Peter Blaha:
<br>
<blockquote type="cite">Hard to help.
<br>
The subroutine dgebal is not called directly by the
nmr program of
<br>
wien2k.
<br>
<br>
<br>
<br>
Am 23.09.2025 um 17:07 schrieb Michael Fechtelkord
via Wien:
<br>
<blockquote type="cite">Hello all,
<br>
<br>
<br>
I experienced an error during executing integratin
of the NMR
<br>
Current due to the Intel MKL library. I use ifort
2024.2, MKL
<br>
2024.2, gcc 15 15.2 and LINUX Kernel 6.16.7-1 for
open Suse
<br>
Tumbleweed. Integration was done in sequential
mode. Parallel still
<br>
does not work because of the glibc error.
<br>
<br>
<br>
EXECUTING: /usr/local/WIEN2k/nmr -case
Analcime_NaAlSi2O6H2O -
<br>
mode integ -green
<br>
<br>
<br>
Intel oneMKL ERROR: Parameter 3 was incorrect on
entry to DGEBAL.
<br>
forrtl: severe (174): SIGSEGV, segmentation fault
occurred
<br>
forrtl: severe (174): SIGSEGV, segmentation fault
occurred
<br>
<br>
stop error
<br>
<br>
<br>
Has someone an idea how to fix it?
<br>
<br>
<br>
Best regards,
<br>
<br>
Michael
<br>
<br>
<br>
<br>
</blockquote>
</blockquote>
</blockquote>
</blockquote>
-- <br>
Dr. Michael Fechtelkord
<br>
<br>
Institut für Geowissenschaften
<br>
Ruhr-Universität Bochum
<br>
Universitätsstr. 150
<br>
D-44780 Bochum
<br>
<br>
Phone: +49 (234) 32-24380
<br>
Fax: +49 (234) 32-04380
<br>
Email: <a class="moz-txt-link-abbreviated" href="mailto:Michael.Fechtelkord@ruhr-uni-bochum.de">Michael.Fechtelkord@ruhr-uni-bochum.de</a>
<br>
Web Page:
<br>
<a class="moz-txt-link-freetext" href="https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/">https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/</a>
fechtelkord/
<br>
<br>
_______________________________________________
<br>
Wien mailing list
<br>
<a class="moz-txt-link-abbreviated" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a>
<br>
<a class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>
<br>
SEARCH the MAILING-LIST at: <a class="moz-txt-link-freetext" href="http://www.mail-archive.com/">http://www.mail-archive.com/</a>
<a class="moz-txt-link-abbreviated" href="mailto:wien@zeus.theochem.tuwien.ac.at/index.html">wien@zeus.theochem.tuwien.ac.at/index.html</a>
<br>
_______________________________________________
<br>
Wien mailing list
<br>
<a class="moz-txt-link-abbreviated" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a>
<br>
<a class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>
<br>
SEARCH the MAILING-LIST at: <a class="moz-txt-link-freetext" href="http://www.mail-archive.com/">http://www.mail-archive.com/</a>
<a class="moz-txt-link-abbreviated" href="mailto:wien@zeus.theochem.tuwien.ac.at/index.html">wien@zeus.theochem.tuwien.ac.at/index.html</a>
<br>
</blockquote>
<br>
</blockquote>
<br>
</blockquote>
</blockquote>
<br>
</blockquote>
<pre class="moz-signature" cols="72">--
Dr. Michael Fechtelkord
Institut für Geowissenschaften
Ruhr-Universität Bochum
Universitätsstr. 150
D-44780 Bochum
Phone: +49 (234) 32-24380
Fax: +49 (234) 32-04380
Email: <a class="moz-txt-link-abbreviated" href="mailto:Michael.Fechtelkord@ruhr-uni-bochum.de">Michael.Fechtelkord@ruhr-uni-bochum.de</a>
Web Page: <a class="moz-txt-link-freetext" href="https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/">https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/</a>
</pre>
</body>
</html>