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.doum...@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
>
> _______________________________________________
> Wien mailing list
> Wien@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
_______________________________________________
Wien mailing list
Wien@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
_______________________________________________
Wien mailing list
Wien@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.fechtelk...@ruhr-uni-bochum.de
Web
Page:https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/
_______________________________________________
Wien mailing list
Wien@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
