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<p>Dear all,</p>
<p><br>
</p>
<p>thanks for all the input concerning the new ifx compiler. The
change of $omp simd" with "$omp parallel do" proposed by Laurence
Marks did remove all the segmentation violation errors. As you can
see I compiled the whole code with</p>
<p> -L/usr/local/lib64 -lfftw3 -lfftw3_omp -O3 -xAVX2 -FR -mp1 -w
-prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume
buffered_io -I/opt/intel/oneapi/mkl/2025.0/include -DFFTW3
-DFFTW_OMP -I/usr/local/include -qopenmp
-L/opt/intel/oneapi/mkl/2025.0/lib/ -lpthread -lm -ldl -liomp5</p>
<p>However I still get an error for the 3ddens module, linking fftw.
(see below). This does not happen when using ifort. C compiler is
gcc 13.2<br>
</p>
<p>--------------------------<br>
</p>
<p>ifx -o ./3ddens modules.o fft_modules.o 3ddens.o setfft2.o
stern.o rotdef.o rotato.o rotat.o charge.o calculate_neighbours.o
ylm.o radial.o sum.o interp.o gener.o vnorm.o latgen.o rotate.o
reduc.o write_xsf.o write_stm.o primitive_cell.o read_struct.o
atom_sphere_dens.o -L/usr/local/lib64 -lfftw3 -lfftw3_omp -O3
-xAVX2 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
-assume buffered_io -I/opt/intel/oneapi/mkl/2025.0/include -DFFTW3
-DFFTW_OMP -I/usr/local/include -qopenmp
-L/opt/intel/oneapi/mkl/2025.0/lib/ -lpthread -lm -ldl -liomp5</p>
<p><br>
</p>
/usr/lib64/gcc/x86_64-suse-linux/13/../../../../x86_64-suse-linux/bin/ld:
3ddens.o: in function `MAIN__':<br>
ifxim7AOm.i:(.text+0x4fe9): undefined reference to
`dfftw_init_threads_'<br>
/usr/lib64/gcc/x86_64-suse-linux/13/../../../../x86_64-suse-linux/bin/ld:
ifxim7AOm.i:(.text+0x5004): undefined reference to
`dfftw_plan_with_nthreads_'<br>
<p>make: *** [Makefile:65: 3ddens] Fehler 1</p>
<p>--------------------------------<br>
</p>
<p>I compiled fftw 3.3.10 using the following configure parameters
(as root):</p>
<p>FC=ifx F77=ifx CC=gcc MPICC=mpigcc CFLAGS="-O3 -march=native
-mavx2" MCFLAGS="-O3 -march=native -mavx2" FCFLAGS="-O3 -xAVX2"\<br>
./configure --prefix=/usr/local/ --enable-shared --enable-mpi
--enable-openmp --enable-threads --enable-avx --enable-avx2<br>
</p>
<p><br>
</p>
<p>Compilation of the libraries and check showed no errors.</p>
<p><br>
</p>
<p>Best regards,</p>
<p>Michael<br>
</p>
<div class="moz-cite-prefix">Am 30.12.2024 um 19:38 schrieb Laurence
Marks:<br>
</div>
<blockquote type="cite"
cite="mid:CANkSMZAxU1aLSA8uX+RoyoEfusQiRB-DGSFbsfESTB4+_Ej2-w@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<div dir="ltr">
<div dir="ltr">
<div class="gmail_default"
style="font-family:arial,sans-serif;font-size:small;color:#000000">At
what level of optimization? Once I replaced the "$omp simd"
with "$omp parallel do" charge.f compiled fine with -O0-3
and with/without -qopenmp.</div>
<div class="gmail_default"
style="font-family:arial,sans-serif;font-size:small;color:#000000"><br>
</div>
<div class="gmail_default"
style="font-family:arial,sans-serif;font-size:small;color:#000000">-c
-xAVX2 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML
-traceback -assume buffered_io -O3 (-qopenmp)</div>
<div class="gmail_default"
style="font-family:arial,sans-serif;font-size:small;color:#000000"><br>
</div>
<div class="gmail_default"
style="font-family:arial,sans-serif;font-size:small;color:#000000">N.B.,
simpler is probably to just comment out the $omp simd
completely, as it is not central to any time-sensitive code,
charge.f is intended to be accurate and well-conditioned
instead.</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Mon, Dec 30, 2024 at
12:24 PM Fecher, Gerhard <<a
href="mailto:fecher@uni-mainz.de" target="_blank"
moz-do-not-send="true" class="moz-txt-link-freetext">fecher@uni-mainz.de</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">I
don't have troubles with charge.f, see my next mail<br>
I just have to cook and eat my dinner first<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
href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at"
target="_blank" moz-do-not-send="true"
class="moz-txt-link-freetext">wien-bounces@zeus.theochem.tuwien.ac.at</a>]
im Auftrag von Laurence Marks [<a
href="mailto:laurence.marks@gmail.com" target="_blank"
moz-do-not-send="true" class="moz-txt-link-freetext">laurence.marks@gmail.com</a>]<br>
Gesendet: Montag, 30. Dezember 2024 19:09<br>
An: A Mailing list for WIEN2k users<br>
Betreff: Re: [Wien] ifort classic compiler now discontinued
in one-api 2025.0 online repositories<br>
<br>
Probably better to include a space after:<br>
sed 's/ simd / parallel do /' charge.f_old > charge.f<br>
N.B., I have not checked the accuracy. While dnrm2 is very
accurate, Intel's ddot is not for whatever reason.<br>
___<br>
Emeritus Professor Laurence Marks (Laurie)<br>
Department of Materials Science and Engineering,
Northwestern University<br>
<a href="http://www.numis.northwestern.edu" rel="noreferrer"
target="_blank" moz-do-not-send="true">www.numis.northwestern.edu</a><<a
href="http://www.numis.northwestern.edu" rel="noreferrer"
target="_blank" moz-do-not-send="true"
class="moz-txt-link-freetext">http://www.numis.northwestern.edu</a>><br>
"Research is to see what everybody else has seen, and to
think what nobody else has thought" Albert Szent-Györgyi<br>
<br>
On Mon, Dec 30, 2024, 11:38 Laurence Marks <<a
href="mailto:laurence.marks@gmail.com" target="_blank"
moz-do-not-send="true" class="moz-txt-link-freetext">laurence.marks@gmail.com</a><mailto:<a
href="mailto:laurence.marks@gmail.com" target="_blank"
moz-do-not-send="true" class="moz-txt-link-freetext">laurence.marks@gmail.com</a>>>
wrote:<br>
Try this:<br>
<br>
cd $WIENROOT/SRC_Globals<br>
cp charge.f charge.f_old<br>
sed 's/ simd / parallel do/' charge.f_old > charge.f<br>
<br>
At least with my version of ifx (ifx (IFORT) 2021.1 Beta
20201113) the "$omp simd" lines fail even without -qopenmp.
However, when they are converted to a straight parallel do
they work fine. There are some pages noting issues if you
search for "ifx omp simd".<br>
<br>
On Fri, Dec 27, 2024 at 11:49 AM Laurence Marks <<a
href="mailto:laurence.marks@gmail.com" target="_blank"
moz-do-not-send="true" class="moz-txt-link-freetext">laurence.marks@gmail.com</a><mailto:<a
href="mailto:laurence.marks@gmail.com" target="_blank"
moz-do-not-send="true" class="moz-txt-link-freetext">laurence.marks@gmail.com</a>>>
wrote:<br>
I will send a few variants of charge.f next week. The
cleanest solution is probably to add to relevant routines
something like<br>
#ifdef _IFX<br>
$NOOPTOMIZE<br>
#endif<br>
<br>
I don't have access at the moment to the ifx docu to
determine what the right directives are.<br>
<br>
---<br>
Emeritus Professor Laurence Marks (Laurie)<br>
<a href="http://www.numis.northwestern.edu" rel="noreferrer"
target="_blank" moz-do-not-send="true">www.numis.northwestern.edu</a><<a
href="http://www.numis.northwestern.edu" rel="noreferrer"
target="_blank" moz-do-not-send="true"
class="moz-txt-link-freetext">http://www.numis.northwestern.edu</a>><br>
<a
href="https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en"
rel="noreferrer" target="_blank" moz-do-not-send="true">https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en</a><br>
"Research is to see what everybody else has seen, and to
think what nobody else has thought" Albert Szent-Györgyi<br>
<br>
On Fri, Dec 27, 2024, 16:04 Gavin Abo <<a
href="mailto:gabo13279@gmail.com" target="_blank"
moz-do-not-send="true" class="moz-txt-link-freetext">gabo13279@gmail.com</a><mailto:<a
href="mailto:gabo13279@gmail.com" target="_blank"
moz-do-not-send="true" class="moz-txt-link-freetext">gabo13279@gmail.com</a>>>
wrote:<br>
<br>
The problem I've encountered with using -standard-semantics
is that only lapw0 and lapw1 don't compile with unreferenced
errors (e.g., libxc). Currently, a work around seems to be
to recompile lapw0 and lapw1 with -O0 without
-standard-semantics.<br>
<br>
I tried removing -pad but the segmentation error still
happens:<br>
<br>
username@computername:~/WIEN2k/SRC_dstart$ grep 'OPT ='
Makefile<br>
FOPT = -O -FR -mp1 -w -prec_div -pc80 -ip -DINTEL_VML
-traceback -assume buffered_io -I$(MKLROOT)/include
$(OMP_SWITCH)<br>
FPOPT = -O -FR -mp1 -w -prec_div -pc80 -ip -DINTEL_VML
-traceback -assume buffered_io -I$(MKLROOT)/include
$(OMP_SWITCHP) $(OMP_SWITCHP)<br>
username@computername:~/WIEN2k/SRC_dstart$ make<br>
...<br>
make dstart FORT=ifx FFLAGS=' -O -FR -mp1 -w -prec_div -pc80
-ip -DINTEL_VML -traceback -assume buffered_io
-I/opt/intel/oneapi/mkl/2025.0/include -qopenmp '<br>
make[1]: Entering directory
'/home/username/WIEN2k/SRC_dstart'<br>
...<br>
ifx -O -FR -mp1 -w -prec_div -pc80 -ip -DINTEL_VML
-traceback -assume buffered_io
-I/opt/intel/oneapi/mkl/2025.0/include -qopenmp -c
charge.f<br>
#0 0x0000615e21717b41<br>
#1 0x0000615e2177c457<br>
#2 0x0000615e2177c585<br>
#3 0x0000071d83e45320<br>
#4 0x0000615e2089cba0<br>
#5 0x0000615e22ab0f28<br>
#6 0x0000615e21089b27<br>
#7 0x0000615e2108966c<br>
#8 0x0000615e2125b59a<br>
#9 0x0000615e20fc7253<br>
#10 0x0000615e20e7e752<br>
#11 0x0000615e20c0baac<br>
#12 0x0000615e20c0ac9d<br>
#13 0x0000615e20c0abf1<br>
#14 0x0000615e20febfe2<br>
#15 0x0000615e20bb0c1c<br>
#16 0x0000615e208f2e94<br>
#17 0x0000615e208f2cb9<br>
#18 0x0000615e20869241<br>
#19 0x0000615e20868f71<br>
#20 0x0000615e2097f34a<br>
#21 0x0000615e2097f121<br>
#22 0x0000615e20e9c8a9<br>
#23 0x0000615e216b4cfa<br>
#24 0x0000615e216b2a37<br>
#25 0x0000615e2165e64b<br>
#26 0x0000615e2183a704<br>
#27 0x0000071d83e2a1ca<br>
#28 0x0000071d83e2a28b __libc_start_main + 139<br>
#29 0x0000615e2149519e<br>
<br>
charge.f: error #5633: **Internal compiler error:
segmentation violation signal raised** Please report this
error along with the circumstances in which it occurred in a
Software Problem Report. Note: File and line given may not
be explicit cause of this error.<br>
compilation aborted for charge.f (code 3)<br>
<br>
...<br>
<br>
Gavin<br>
<br>
__________________<br>
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<br>
<br>
--<br>
Emeritus Professor Laurence Marks (Laurie)<br>
Northwestern University<br>
Webpage<<a href="http://www.numis.northwestern.edu"
rel="noreferrer" target="_blank" moz-do-not-send="true"
class="moz-txt-link-freetext">http://www.numis.northwestern.edu</a>>
and Google Scholar link<<a
href="http://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en"
rel="noreferrer" target="_blank" moz-do-not-send="true">http://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en</a>><br>
"Research is to see what everybody else has seen, and to
think what nobody else has thought", Albert Szent-Györgyi<br>
_______________________________________________<br>
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</blockquote>
</div>
<div><br clear="all">
</div>
<div><br>
</div>
<span class="gmail_signature_prefix">-- </span><br>
<div dir="ltr" class="gmail_signature">
<div dir="ltr">Emeritus Professor Laurence Marks (Laurie)
<div>Northwestern University<br>
<div><a href="http://www.numis.northwestern.edu"
target="_blank" moz-do-not-send="true">Webpage</a> and <a
href="http://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en"
target="_blank" moz-do-not-send="true">Google Scholar
link</a></div>
<div>"Research is to see what everybody else has seen, and
to think what nobody else has thought", Albert
Szent-Györgyi</div>
</div>
</div>
</div>
</div>
<br>
<fieldset class="moz-mime-attachment-header"></fieldset>
<pre wrap="" class="moz-quote-pre">_______________________________________________
Wien mailing list
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href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a>
<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>
SEARCH the MAILING-LIST at: <a class="moz-txt-link-freetext"
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</pre>
</blockquote>
<pre class="moz-signature" cols="72">--
Dr. Michael Fechtelkord
Institut für Geologie, Mineralogie und Geophysik
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 moz-txt-link-freetext"
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>
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