<div dir="ltr"><div class="gmail_default" style="font-family:arial,sans-serif;font-size:small;color:#000000">That is what is needed, plus some hacking around with automake versions. Unless you are fluent in autoconf it is not a 5 minute job. </div></div><br><div class="gmail_quote gmail_quote_container"><div dir="ltr" class="gmail_attr">On Sun, Jan 5, 2025 at 12:39 PM Fecher, Gerhard <<a href="mailto:fecher@uni-mainz.de">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">maybe it is just enough to put ifx into the list of known Fortran compilers of configure<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">wien-bounces@zeus.theochem.tuwien.ac.at</a>] im Auftrag von Laurence Marks [<a href="mailto:laurence.marks@gmail.com" target="_blank">laurence.marks@gmail.com</a>]<br>
Gesendet: Sonntag, 5. Januar 2025 15:55<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>
That would be a fftw bug, I suggest reporting it to them.<br>
<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">www.numis.northwestern.edu</a><<a href="http://www.numis.northwestern.edu" rel="noreferrer" target="_blank">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 Sun, Jan 5, 2025, 08:44 Michael Fechtelkord via Wien <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a><mailto:<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>>> wrote:<br>
<br>
The problem seems to be that FFTW configure if using ifx as default Fortran compiler does not know how to link C and FORTRAN and then it uses default Fortran wrappers. Setting ifort as default, configure finds all links.<br>
<br>
I copy here the essential output for both ifort and ifx:<br>
<br>
<br>
ifx:<br>
<br>
checking for Fortran 77 libraries of ifx... -lm -loopopt=1 -L/opt/intel/oneapi/tbb/2021.13/env/../lib/intel64/gcc4.8 -L/opt/intel/oneapi/mpi/2021.13/lib -L/opt/intel/oneapi/mkl/2024.2/lib/<br>
-L/opt/intel/oneapi/dpl/2022.6/lib -L/opt/intel/oneapi/compiler/2024.2/lib -L/opt/intel/oneapi/compiler/2024.2/lib/clang/19/lib/x86_64-unknown-linux-gnu<br>
-L/usr/lib64/gcc/x86_64-suse-linux/13/ -L/usr/lib64/gcc/x86_64-suse-linux/13/../../../../lib64 -L/usr/lib64/gcc/x86_64-suse-linux/13/../../../../lib64/ -L/lib/../lib64 -L/lib/../lib64/ -L/usr/lib/../lib64<br>
-L/usr/lib/../lib64/ -L/opt/intel/oneapi/tbb/2021.13/env/../lib/intel64/gcc4.8/ -L/opt/intel/oneapi/mpi/2021.13/lib/ -L/opt/intel/oneapi/dpl/2022.6/lib/ -L/opt/intel/oneapi/compiler/2024.2/lib/<br>
-L/usr/lib64/gcc/x86_64-suse-linux/13/../../../../x86_64-suse-linux/lib/ -L/usr/lib64/gcc/x86_64-suse-linux/13/../../../ -L/lib64 -L/lib/ -L/usr/lib64<br>
-L/usr/lib -limf -lifport -lifcoremt -lsvml -lipgo -lirc -lpthread -lirc_s -ldl<br>
checking for dummy main to link with Fortran 77 libraries... unknown<br>
configure: WARNING: *** Couldn't figure out how to link C and Fortran; using default Fortran wrappers.<br>
checking for OpenMP flag of C compiler... -fopenmp<br>
checking whether a cycle counter is available... yes<br>
checking that generated files are newer than configure... done<br>
<br>
ifort:<br>
<br>
checking for Fortran 77 libraries of ifort... -L/opt/intel/oneapi/tbb/2021.13/env/../lib/intel64/gcc4.8 -L/opt/intel/oneapi/mpi/2021.13/lib -L/opt/intel/oneapi/mkl/2024.2/lib/<br>
-L/opt/intel/oneapi/dpl/2022.6/lib -L/opt/intel/oneapi/compiler/2024.2/lib -L/opt/intel/oneapi/compiler/2024.2/bin/../lib -L/opt/intel/oneapi/compiler/2024.2/bin/../opt/compiler/lib<br>
-L/usr/lib64/gcc/x86_64-suse-linux/13/ -L/usr/lib64/gcc/x86_64-suse-linux/13/../../../../lib64 -L/usr/lib64/gcc/x86_64-suse-linux/13/../../../../lib64/ -L/lib/../lib64 -L/lib/../lib64/ -L/usr/lib/../lib64<br>
-L/usr/lib/../lib64/ -L/opt/intel/oneapi/tbb/2021.13/env/../lib/intel64/gcc4.8/ -L/opt/intel/oneapi/mpi/2021.13/lib/ -L/opt/intel/oneapi/dpl/2022.6/lib/ -L/opt/intel/oneapi/compiler/2024.2/lib/<br>
-L/usr/lib64/gcc/x86_64-suse-linux/13/../../../../x86_64-suse-linux/lib/ -L/usr/lib64/gcc/x86_64-suse-linux/13/../../../ -L/lib64 -L/lib/ -L/usr/lib64<br>
-L/usr/lib -limf -lm -lifport -lifcoremt -lsvml -lipgo -lirc -lpthread -lirc_s -ldl<br>
checking for dummy main to link with Fortran 77 libraries... none<br>
checking for Fortran 77 name-mangling scheme... lower case, underscore, no extra underscore<br>
checking for OpenMP flag of C compiler... -fopenmp<br>
checking for Win32 threads... no<br>
checking for the pthreads library -lpthreads... no<br>
checking whether pthreads work without any flags... yes<br>
checking for joinable pthread attribute... PTHREAD_CREATE_JOINABLE<br>
checking if more special flags are required for pthreads... no<br>
checking whether a cycle counter is available... yes<br>
checking that generated files are newer than configure... done<br>
<br>
Best regards,<br>
<br>
Michael<br>
<br>
<br>
<br>
Am 05.01.2025 um 12:33 schrieb Michael Fechtelkord via Wien:<br>
LAPW0 works in my ifx compilation (currently 2024.2 because it still contains ifort, gcc is 13.2). When I run the following configure for fftw3 and compile:<br>
<br>
FC=ifort F77=ifort CC=gcc CFLAGS="-O3 -march=native -mavx2" FCFLAGS="-O3 -xAVX2 -diag-disable=10448"\<br>
./configure --prefix=/usr/local/ --enable-shared --enable-mpi --enable-openmp --enable-threads --enable-avx --enable-avx2<br>
<br>
<br>
there is no compilation error for 3ddens. Do I change to<br>
<br>
FC=ifx F77=ifx CC=gcc CFLAGS="-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>
<br>
I got the error for 3ddens in compilation:<br>
<br>
<br>
/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>
<br>
make: *** [Makefile:65: 3ddens] Fehler 1<br>
<br>
FFTW uses also a fortran part, except you switch it of with<br>
<br>
--disable-fortran: Disables inclusion of legacy-Fortran wrapper routines (see<br>
Chapter 8 [Calling FFTW from Legacy Fortran], page 87) in the standard FFTW<br>
libraries. These wrapper routines increase the library size by only a negligible amount,<br>
so they are included by default as long as the configure script finds a Fortran<br>
compiler on your system. (To specify a particular Fortran compiler foo, pass F77=foo<br>
to configure.)<br>
<br>
<br>
So it is possible that the problem is due to different wrappers when I specify ifort or ifx as particular Fortran compiler.<br>
<br>
<br>
Best regards,<br>
<br>
Michael<br>
<br>
<br>
<br>
<br>
Am 05.01.2025 um 09:49 schrieb Fecher, Gerhard:<br>
Sorry, ifort was a typo, fftw3 is pure C++ library and does not need any Fortran compiler<br>
I used for fftw3 both the old icc and the new icx, without observing any remarkable difference during run-time..<br>
(I iused icx (instead of gcc) already since the 2023 OneAPI without problems)<br>
For ifx (or ifort) the Fortran wrappers for fftw are in the OneAPI include directories<br>
(for gnu you probably may need the switch --with-g77-wrappers in configure)<br>
<br>
I wonder why in your case 3ddens fails, but lapw0 succeeds (does it ?)<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">wien-bounces@zeus.theochem.tuwien.ac.at</a><mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>>] im Auftrag von Michael Fechtelkord via Wien [<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a><mailto:<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>>]<br>
Gesendet: Samstag, 4. Januar 2025 19:49<br>
An: A Mailing list for WIEN2k users<br>
Cc: Michael Fechtelkord<br>
Betreff: Re: [Wien] ifort classic compiler now discontinued in one-api 2025.0 online repositories<br>
<br>
Dear Gerhard,<br>
<br>
<br>
thanks for all your hints, they showed no difference. The link error<br>
still occurred. But I saw that you used ifort, instead of ifx for<br>
compiling the fftw3 libraries. And that makes the difference.<br>
<br>
When I compile the fftw libraries with ifx and gcc the link error occurs<br>
for 3ddens. When I compile fftw3 with ifort and gcc, no error occurs in<br>
compilation of 3ddens.<br>
<br>
I have no idea where the difference is.<br>
<br>
In the 2025 oneapi version ifort and icc do not exist any longer and<br>
people cannot use it to compile the fftw3 library. So we have now to<br>
find out what ifort does different compared to ifx when it compiles the<br>
fftw3 code concerning intel threading.<br>
<br>
<br>
Thanks again for your help and happy new year!<br>
<br>
<br>
Best regards,<br>
<br>
Michael<br>
<br>
<br>
Am 31.12.2024 um 17:42 schrieb Fecher, Gerhard:<br>
Dear Michael,<br>
as I reported before all routines were successfully compiled using<br>
current:FOPT:-free -O2 -xHost -fp-model=strict -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)<br>
or<br>
current:FOPT:-free -w -O3 -xHost -fp-model=precise -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)<br>
<br>
the only remaining problem (after updated some routines according to Preter and Gavin) that remained is tthat<br>
lapw0 does not run (produces a segmentation fault) when setting OMP_NUM_THREADS other than 1, however setting of MKL_NUM_THREADS works<br>
(this still remains when using the update of charge.f as suggested by Laurence)<br>
<br>
In my case 3ddens has no problems with fftw3<br>
I suggest to use a local directory for it in your home directory, I had problems at runtime with fftw3 from the OpenSuse repositories installed in /usr/lib64<br>
I also suggest to start with less optimization switches when making fftw3<br>
I guess you better use only one of --enable-openmp --enable-threads and you should check that make uses intel threading<br>
maybe your configure is not complete and you need also to set a correct LD<br>
I compiled it with ifort and icc<br>
I used at least something like<br>
configure --prefix=/myhomepath/lib/FFTW3 \<br>
CC=icc CFLAGS="-O3 -xHost -diag-disable=10441" \<br>
--enable-shared --enable-openmp<br>
and for mpi in addition:<br>
MPICC=mpiicc --enable-mpi LDFLAGS=-L/path/to/mpi/libs CPPFLAGS=-I/path/to/mpi/include ...’<br>
<br>
check the available configuration switches using configure --help=short<br>
If making different optimized versions, you can also give a version --comand-suffix=SUFFIX<br>
<br>
for lapw0 you can check wether you use the correct fftw3 using: ldd lapw0<br>
is it the one you intended to be used ? Check also your LD_LIBRARY_PATH<br>
<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>
--<br>
Dr. Michael Fechtelkord<br>
<br>
Institut für Geologie, Mineralogie und Geophysik<br>
Ruhr-Universität Bochum<br>
Universitätsstr. 150<<a href="https://www.google.com/maps/search/Universit%C3%A4tsstr.+150?entry=gmail&source=g" rel="noreferrer" target="_blank">https://www.google.com/maps/search/Universit%C3%A4tsstr.+150?entry=gmail&source=g</a>><br>
D-44780 Bochum<br>
<br>
Phone: +49 (234) 32-24380<br>
Fax: +49 (234) 32-04380<br>
Email: <a href="mailto:Michael.Fechtelkord@ruhr-uni-bochum.de" target="_blank">Michael.Fechtelkord@ruhr-uni-bochum.de</a><mailto:<a href="mailto:Michael.Fechtelkord@ruhr-uni-bochum.de" target="_blank">Michael.Fechtelkord@ruhr-uni-bochum.de</a>><br>
Web Page: <a href="https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/" rel="noreferrer" target="_blank">https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/</a><br>
<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">Webpage</a> and <a href="http://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en" target="_blank">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>