[Wien] Intels Oneapi 2024: Compiler bug ?

[Michael Fechtelkord]

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 <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, 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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