[Wien] ifort classic compiler now discontinued in one-api 2025.0 online repositories
Michael Fechtelkord
Michael.Fechtelkord at ruhr-uni-bochum.de
Tue Dec 31 13:05:05 CET 2024
Dear all,
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
-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
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
--------------------------
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
/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
--------------------------------
I compiled fftw 3.3.10 using the following configure parameters (as root):
FC=ifx F77=ifx CC=gcc MPICC=mpigcc CFLAGS="-O3 -march=native -mavx2"
MCFLAGS="-O3 -march=native -mavx2" FCFLAGS="-O3 -xAVX2"\
./configure --prefix=/usr/local/ --enable-shared --enable-mpi
--enable-openmp --enable-threads --enable-avx --enable-avx2
Compilation of the libraries and check showed no errors.
Best regards,
Michael
Am 30.12.2024 um 19:38 schrieb Laurence Marks:
> 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.
>
> -c -xAVX2 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
> -assume buffered_io -O3 (-qopenmp)
>
> 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.
>
> On Mon, Dec 30, 2024 at 12:24 PM Fecher, Gerhard <fecher at uni-mainz.de>
> wrote:
>
> I don't have troubles with charge.f, see my next mail
> I just have to cook and eat my dinner first
>
> 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: Montag, 30. Dezember 2024 19:09
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] ifort classic compiler now discontinued in
> one-api 2025.0 online repositories
>
> Probably better to include a space after:
> sed 's/ simd / parallel do /' charge.f_old > charge.f
> N.B., I have not checked the accuracy. While dnrm2 is very
> accurate, Intel's ddot is not for whatever reason.
> ___
> Emeritus Professor Laurence Marks (Laurie)
> Department of Materials Science and Engineering, Northwestern
> University
> www.numis.northwestern.edu
> <http://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 Mon, Dec 30, 2024, 11:38 Laurence Marks
> <laurence.marks at gmail.com<mailto:laurence.marks at gmail.com>> wrote:
> Try this:
>
> cd $WIENROOT/SRC_Globals
> cp charge.f charge.f_old
> sed 's/ simd / parallel do/' charge.f_old > charge.f
>
> At least with my version of ifx (ifx (IFORT) 2021.1 Beta 20201113)
> the "$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".
>
> On Fri, Dec 27, 2024 at 11:49 AM Laurence Marks
> <laurence.marks at gmail.com<mailto:laurence.marks at gmail.com>> wrote:
> I will send a few variants of charge.f next week. The cleanest
> solution is probably to add to relevant routines something like
> #ifdef _IFX
> $NOOPTOMIZE
> #endif
>
> I don't have access at the moment to the ifx docu to determine
> what the right directives are.
>
> ---
> Emeritus Professor Laurence Marks (Laurie)
> www.numis.northwestern.edu
> <http://www.numis.northwestern.edu><http://www.numis.northwestern.edu>
> https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en
> <https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en>
> "Research is to see what everybody else has seen, and to think
> what nobody else has thought" Albert Szent-Györgyi
>
> On Fri, Dec 27, 2024, 16:04 Gavin Abo
> <gabo13279 at gmail.com<mailto:gabo13279 at gmail.com>> wrote:
>
> The problem I've encountered with using -standard-semantics is
> that only lapw0 and lapw1 don't compile with unreferenced errors
> (e.g., libxc). Currently, a work around seems to be to recompile
> lapw0 and lapw1 with -O0 without -standard-semantics.
>
> I tried removing -pad but the segmentation error still happens:
>
> username at computername:~/WIEN2k/SRC_dstart$ grep 'OPT =' Makefile
> FOPT = -O -FR -mp1 -w -prec_div -pc80 -ip -DINTEL_VML -traceback
> -assume buffered_io -I$(MKLROOT)/include $(OMP_SWITCH)
> FPOPT = -O -FR -mp1 -w -prec_div -pc80 -ip -DINTEL_VML -traceback
> -assume buffered_io -I$(MKLROOT)/include $(OMP_SWITCHP) $(OMP_SWITCHP)
> username at computername:~/WIEN2k/SRC_dstart$ make
> ...
> 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 '
> make[1]: Entering directory '/home/username/WIEN2k/SRC_dstart'
> ...
> 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
> #0 0x0000615e21717b41
> #1 0x0000615e2177c457
> #2 0x0000615e2177c585
> #3 0x0000071d83e45320
> #4 0x0000615e2089cba0
> #5 0x0000615e22ab0f28
> #6 0x0000615e21089b27
> #7 0x0000615e2108966c
> #8 0x0000615e2125b59a
> #9 0x0000615e20fc7253
> #10 0x0000615e20e7e752
> #11 0x0000615e20c0baac
> #12 0x0000615e20c0ac9d
> #13 0x0000615e20c0abf1
> #14 0x0000615e20febfe2
> #15 0x0000615e20bb0c1c
> #16 0x0000615e208f2e94
> #17 0x0000615e208f2cb9
> #18 0x0000615e20869241
> #19 0x0000615e20868f71
> #20 0x0000615e2097f34a
> #21 0x0000615e2097f121
> #22 0x0000615e20e9c8a9
> #23 0x0000615e216b4cfa
> #24 0x0000615e216b2a37
> #25 0x0000615e2165e64b
> #26 0x0000615e2183a704
> #27 0x0000071d83e2a1ca
> #28 0x0000071d83e2a28b __libc_start_main + 139
> #29 0x0000615e2149519e
>
> 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.
> compilation aborted for charge.f (code 3)
>
> ...
>
> Gavin
>
> __________________
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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
> <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
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>
>
> --
> 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
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
--
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:Michael.Fechtelkord at ruhr-uni-bochum.de
Web Page:https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/
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