[Wien] Intels Oneapi 2024: Compiler bug ?
Laurence Marks
laurence.marks at gmail.com
Fri Jan 26 15:10:29 CET 2024
I have rarely seen -O3 help, I only use -O2
You may want to use -xHost, if you have only one type of cpu. Safer.
--
Professor Laurence Marks (Laurie)
Northwestern University
www.numis.northwestern.edu
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, Jan 26, 2024, 22:06 Michael Fechtelkord via Wien <
wien at zeus.theochem.tuwien.ac.at> wrote:
> Hello all,
>
>
> I tried also to use ifx .. it works for elpa, mpich, fftw and libxc, but
> the compilation of WIEN2k has too many errors. With the classic compiler
> ifort the compilation works fine and also the workaround for SRC_wplot does
> resolve the compilation error.
>
> Elpa recommends flags for certain cpu structures using AVX512, AVX2 etc
> and uses -O3 instead.
>
>
> I was wondering if using "-O3 -xAVX2" in the compiler flags brings better
> performance of the WIEN2k code or if its counterproductive and I should
> stay with the recommendations?
>
>
> Best regards,
>
> Michael
>
>
> Am 25.01.2024 um 23:54 schrieb Laurence Marks:
>
> From what I can see, ifx is not ready, too much is missing. I suggest
> sticking with ifoft.
>
> ---
> Professor Laurence Marks (Laurie)
> www.numis.northwestern.edu
> 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, Jan 26, 2024, 07:21 Jan Doumont <jan.doumont at tuwien.ac.at> wrote:
>
>> Dear Peter,
>>
>> Interestingly, I get the same error when using IFORT with the newest
>> oneapi...
>>
>> ifort -O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
>> -assume buffered_io -I/opt/intel/oneapi/mkl/2024.0/include
>> -DHAVE_PTR_ALLOC_GENERICS -Ilib -free -gen-interface nosource
>> -traceback -g -I../SRC_w2w/lib -I../SRC_w2w/lib -c modules.f
>> -olib/modules.o -module lib
>> ifort: remark #10448: Intel(R) Fortran Compiler Classic (ifort) is now
>> deprecated and will be discontinued late 2024. Intel recommends that
>> customers transition now to using the LLVM-based Intel(R) Fortran
>> Compiler (ifx) for continued Windows* and Linux* support, new language
>> support, new language features, and optimizations. Use
>> '-diag-disable=10448' to disable this message.
>> modules.f(195): error #6911: The syntax of this substring is invalid.
>> [CART]
>> inw%grid%len = (/ ( sqrt(sum( inw%grid%Cart(:,i)**2 )), i=1,3 ) /)
>> ----------------------------------------------^
>> compilation aborted for modules.f (code 1)
>> make: *** [Makefile:140: lib/modules.o] Error 1
>>
>> However, I found the following workaround works with both ifort and ifx
>> on oneapi 2024:
>>
>> do i=1,3
>> inw%grid%len(i) = sqrt(sum(inw%grid%cart(:,i)**2 ))
>> end do
>>
>> i.e. to replace the implicit loop by an explicit one.
>>
>> BW
>> Jan Doumont
>>
>> On 25/01/2024 19:52, Jan Doumont wrote:
>> > Dear Peter,
>> >
>> > I could compile wien2k 23.2 with no issues using gfortran 13.2.1 (the
>> > version supplied with Fedora 39). I double checked the compile.msg of
>> > SRC_wplot and there are no errors.
>> >
>> > Best Wishes
>> >
>> > Jan Doumont
>> >
>> >
>> >
>> > On 25/01/2024 19:00, Peter Blaha wrote:
>> >> Dear users,
>> >>
>> >> Maybe there is a Fortran expert who knows if this syntax is correct
>> >> or not.
>> >>
>> >> A user reported recently a compilation problem using the most
>> >> recent ifort (or ifx, which will become soon the new fortran
>> >> compiler) (oneapi-2024.0) in SRC_wplot:
>> >>
>> >> ifx -O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
>> >> -assume buffered_io -I/home/aarav/intel/mkl/2024.0/include
>> >> -DHAVE_PTR_ALLOC_GENERICS -Ilib -free -gen-interface nosource
>> >> -traceback -g -I../SRC_w2w/lib -I../SRC_w2w/lib -c modules.f
>> >> -olib/modules.o -module lib
>> >> modules.f(195): error #6911: The syntax of this substring is invalid.
>> >> [CART]
>> >> inw%grid%len = (/( sqrt(sum( inw%grid%Cart(:,i)**2 )), i=1,3 )/)
>> >> ---------------------------------------------^
>> >>
>> >> So the error is in line 195 of SRC_wplot/modules.f.
>> >>
>> >> It appear ONLY with the most recent oneapi 2024.0, not with older
>> >> versions nor with gfortran-12.
>> >>
>> >> Thus the question is: Is this a compiler bug or is this due to a very
>> >> new fortran-standard which this version enforces ?
>> >> Has anybody an even newer gfortran (higher than version 12) and can
>> >> test it with this compiler ?
>> >>
>> >> Best regards
>> >> Peter Blaha
>> >
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> --
> 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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