[Wien] ifort classic compiler now discontinued in one-api 2025.0 online repositories

Sun Jan 5 19:58:51 CET 2025

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.

On Sun, Jan 5, 2025 at 12:39 PM Fecher, Gerhard <fecher at uni-mainz.de> wrote:

> maybe it is just enough to put ifx into the list of known Fortran
> compilers of configure
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> ====================================
> Dr. Gerhard H. Fecher
> Institut of Physics
> Johannes Gutenberg - University
> 55099 Mainz
> ________________________________________
> Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von
> Laurence Marks [laurence.marks at gmail.com]
> Gesendet: Sonntag, 5. Januar 2025 15:55
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] ifort classic compiler now discontinued in one-api
> 2025.0 online repositories
>
> That would be a fftw bug, I suggest reporting it to them.
>
> ___
> Emeritus Professor Laurence Marks (Laurie)
> Department of Materials Science and Engineering, Northwestern University
> www.numis.northwestern.edu<http://www.numis.northwestern.edu>
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought" Albert Szent-Györgyi
>
> On Sun, Jan 5, 2025, 08:44 Michael Fechtelkord via Wien <
> wien at zeus.theochem.tuwien.ac.at<mailto:wien at zeus.theochem.tuwien.ac.at>>
> wrote:
>
> 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.
>
> I copy here the essential output for both ifort and ifx:
>
>
> ifx:
>
> 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/
> -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
> -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
> -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/
> -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
> -L/usr/lib -limf -lifport -lifcoremt -lsvml -lipgo -lirc -lpthread -lirc_s
> -ldl
> checking for dummy main to link with Fortran 77 libraries... unknown
> configure: WARNING: *** Couldn't figure out how to link C and Fortran;
> using default Fortran wrappers.
> checking for OpenMP flag of C compiler... -fopenmp
> checking whether a cycle counter is available... yes
> checking that generated files are newer than configure... done
>
> ifort:
>
> 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/
> -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
> -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
> -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/
> -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
> -L/usr/lib -limf -lm -lifport -lifcoremt -lsvml -lipgo -lirc -lpthread
> -lirc_s -ldl
> checking for dummy main to link with Fortran 77 libraries... none
> checking for Fortran 77 name-mangling scheme... lower case, underscore, no
> extra underscore
> checking for OpenMP flag of C compiler... -fopenmp
> checking for Win32 threads... no
> checking for the pthreads library -lpthreads... no
> checking whether pthreads work without any flags... yes
> checking for joinable pthread attribute... PTHREAD_CREATE_JOINABLE
> checking if more special flags are required for pthreads... no
> checking whether a cycle counter is available... yes
> checking that generated files are newer than configure... done
>
> Best regards,
>
> Michael
>
>
>
> Am 05.01.2025 um 12:33 schrieb Michael Fechtelkord via Wien:
> 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:
>
> FC=ifort F77=ifort CC=gcc CFLAGS="-O3 -march=native -mavx2" FCFLAGS="-O3
> -xAVX2 -diag-disable=10448"\
>   ./configure --prefix=/usr/local/ --enable-shared --enable-mpi
> --enable-openmp --enable-threads --enable-avx --enable-avx2
>
>
> there is no compilation error for 3ddens. Do I change to
>
> FC=ifx F77=ifx CC=gcc CFLAGS="-O3 -march=native -mavx2" FCFLAGS="-O3
> -xAVX2"\
>   ./configure --prefix=/usr/local/ --enable-shared --enable-mpi
> --enable-openmp --enable-threads --enable-avx --enable-avx2
>
> I got the error for 3ddens in compilation:
>
>
> /usr/lib64/gcc/x86_64-suse-linux/13/../../../../x86_64-suse-linux/bin/ld:
> 3ddens.o: in function `MAIN__':
> ifxim7AOm.i:(.text+0x4fe9): undefined reference to `dfftw_init_threads_'
> /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_'
>
> make: *** [Makefile:65: 3ddens] Fehler 1
>
> FFTW uses also a fortran part, except you switch it of with
>
> --disable-fortran: Disables inclusion of legacy-Fortran wrapper routines
> (see
> Chapter 8 [Calling FFTW from Legacy Fortran], page 87) in the standard FFTW
> libraries. These wrapper routines increase the library size by only a
> negligible amount,
> so they are included by default as long as the configure script finds a
> Fortran
> compiler on your system. (To specify a particular Fortran compiler foo,
> pass F77=foo
> to configure.)
>
>
> So it is possible that the problem is due to different wrappers when I
> specify ifort or ifx as particular Fortran compiler.
>
>
> Best regards,
>
> Michael
>
>
>
>
> Am 05.01.2025 um 09:49 schrieb Fecher, Gerhard:
> Sorry, ifort was a typo,  fftw3 is pure C++ library and does not need any
> Fortran compiler
> I used for fftw3 both the old icc and the new icx, without observing any
> remarkable difference during run-time..
> (I iused icx (instead of gcc) already since the 2023 OneAPI without
> problems)
> For ifx (or ifort)   the Fortran wrappers for fftw are in the OneAPI
> include directories
> (for gnu you probably may need the switch --with-g77-wrappers in configure)
>
> I wonder why in your case 3ddens fails, but lapw0 succeeds (does it ?)
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> ====================================
> Dr. Gerhard H. Fecher
> Institut of Physics
> Johannes Gutenberg - University
> 55099 Mainz
> ________________________________________
> Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at<mailto:
> wien-bounces at zeus.theochem.tuwien.ac.at>] im Auftrag von Michael
> Fechtelkord via Wien [wien at zeus.theochem.tuwien.ac.at<mailto:
> wien at zeus.theochem.tuwien.ac.at>]
> Gesendet: Samstag, 4. Januar 2025 19:49
> An: A Mailing list for WIEN2k users
> Cc: Michael Fechtelkord
> Betreff: Re: [Wien] ifort classic compiler now discontinued in one-api
> 2025.0 online repositories
>
>    Dear Gerhard,
>
>
> thanks for all your hints, they showed no difference. The link error
> still occurred. But I saw that you used ifort, instead of ifx for
> compiling the fftw3 libraries. And that makes the difference.
>
> When I compile the fftw libraries with ifx and gcc the link error occurs
> for 3ddens. When I compile fftw3 with ifort and gcc, no error occurs in
> compilation of 3ddens.
>
> I have no idea where the difference is.
>
> In the 2025 oneapi version ifort and icc do not exist any longer and
> people cannot use it to compile the fftw3 library. So we have now to
> find out what ifort does different compared to ifx when it compiles the
> fftw3 code concerning intel threading.
>
>
> Thanks again for your help and happy new year!
>
>
> Best regards,
>
> Michael
>
>
> Am 31.12.2024 um 17:42 schrieb Fecher, Gerhard:
> Dear Michael,
> as I reported before all routines were successfully compiled using
> current:FOPT:-free  -O2 -xHost -fp-model=strict -DINTEL_VML -traceback
> -assume buffered_io -I$(MKLROOT)
> or
> current:FOPT:-free -w -O3 -xHost -fp-model=precise -DINTEL_VML -traceback
> -assume buffered_io -I$(MKLROOT)
>
> the only remaining problem (after updated some routines according to
> Preter and Gavin) that remained is tthat
>      lapw0 does not run (produces a segmentation fault) when setting
> OMP_NUM_THREADS other than 1,  however setting of MKL_NUM_THREADS works
> (this still remains when using the update of charge.f as suggested by
> Laurence)
>
> In my case  3ddens has no problems with fftw3
> 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
> I also suggest to start with less optimization switches when making fftw3
> I guess you better use  only one of --enable-openmp --enable-threads and
> you should check that make uses intel threading
> maybe your configure is not complete and you need also to set a correct LD
> I compiled it with ifort and icc
> I used at least something like
>      configure --prefix=/myhomepath/lib/FFTW3 \
>      CC=icc CFLAGS="-O3 -xHost -diag-disable=10441" \
>      --enable-shared --enable-openmp
> and for mpi in addition:
>     MPICC=mpiicc  --enable-mpi  LDFLAGS=-L/path/to/mpi/libs
> CPPFLAGS=-I/path/to/mpi/include ...’
>
> check the available configuration switches using configure --help=short
> If making different optimized versions, you can also give a version
> --comand-suffix=SUFFIX
>
> for lapw0 you can check wether you use the correct fftw3 using: ldd lapw0
> is it the one you intended to be used ? Check also your LD_LIBRARY_PATH
>
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> ====================================
> Dr. Gerhard H. Fecher
> Institut of Physics
> Johannes Gutenberg - University
> 55099 Mainz
>
> --
> Dr. Michael Fechtelkord
>
> Institut für Geologie, Mineralogie und Geophysik
> Ruhr-Universität Bochum
> Universitätsstr. 150<
> https://www.google.com/maps/search/Universit%C3%A4tsstr.+150?entry=gmail&source=g
> >
> D-44780 Bochum
>
> Phone: +49 (234) 32-24380
> Fax:  +49 (234) 32-04380
> Email: Michael.Fechtelkord at ruhr-uni-bochum.de<mailto:
> Michael.Fechtelkord at ruhr-uni-bochum.de>
> Web Page:
> https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/
>
>
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-- 
Emeritus Professor Laurence Marks (Laurie)
Northwestern University
Webpage <http://www.numis.northwestern.edu> and Google Scholar link
<http://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en>
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
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