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

[Michael Fechtelkord]

Hello all,


thanks Gavin for your efforts concerning the ifx compiler and the 
complete compilation of the code.


The compilation of the code with ifx is much faster, but the compiled 
WIEN2k code is much faster when compiled with ifort 2021.13.1.

I have run a NMR calculation of KAlF4 with ifx and ifort compiled code 
and the ifort compiled code takes half of the time of the ifx compiled 
code (16 minutes vs. 28 minutes).

This is due to the fact that the handling of complex data is still 
better done with ifort compiled code. I read a few postings concerning 
this fact and I think this is still valid for the current version of ifx.


https://community.intel.com/t5/Intel-Fortran-Compiler/IFX-vs-IFORT-performance-difference/m-p/1472018#M165800


Happy Christmas to all!

Michael


Am 21.12.2024 um 18:02 schrieb Gavin Abo:
>
> Thanks for the hint about using -O0 when using ifx 2025.0.4.
>
> I compiled WIEN2k 24.1 with it, and it built without errors.  I was 
> even able to compile elpa with it.
>
> I documented the steps I used should others be interested in them and 
> put them in a file that should be at:
>
> https://github.com/gsabo/WIEN2k-Docs/blob/main/WIEN2k24.1_Ubuntu22.04_Install_with_OneAPI(ifx).pdf
>
> The TiC example also ran fine.  Screenshots of it are in another file 
> here:
>
> https://github.com/gsabo/WIEN2k-Docs/blob/main/WIEN2k24.1%20TiC%20Example(ifx).pdf
>
> Gavin
> WIEN2k user
> On 10/30/2024 7:03 AM, Michael Fechtelkord via Wien wrote:
>>
>> I just compiled the WIEN2k code with ifx (2025.0.0) again, regarding 
>> Peter's recommendations .. and only a few errors remain now (all 
>> compiled without optimisation using -O0 flag) :
>>
>>
>> SRC_3ddens/compile.msg:make: *** [Makefile:65: 3ddens] Fehler 1
>> SRC_reformat/compile.msg:reformat.c:3:1: Fehler: Rückgabetyp ist auf 
>> »int« voreingestellt [-Wimplicit-int]
>> SRC_reformat/compile.msg:make: *** [Makefile:40: reformat.o] Fehler 1
>>
>> SRC_3ddens
>> 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 -O0 -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/14/../../../../x86_64-suse-linux/bin/ld: 
>> 3ddens.o: in function `dfftw_init_threads_.t1225p':
>> ifx24sU4Q.i:(.text+0xf797): undefined reference to `dfftw_init_threads_'
>> /usr/lib64/gcc/x86_64-suse-linux/14/../../../../x86_64-suse-linux/bin/ld: 
>> 3ddens.o: in function `dfftw_plan_with_nthreads_.t1230p':
>> ifx24sU4Q.i:(.text+0xf7b7): undefined reference to 
>> `dfftw_plan_with_nthreads_'
>> make: *** [Makefile:65: 3ddens] Fehler 1
>>
>> SRC_reformat
>> rm -f reformat.o
>> cc -c  reformat.c
>> reformat.c:3:1: Fehler: Rückgabetyp ist auf »int« voreingestellt 
>> [-Wimplicit-int]
>>     3 | main(argc,argv)
>>       | ^~~~
>> make: *** [Makefile:40: reformat.o] Fehler 1
>>
>>
>> Best regards,
>>
>> Michael
>>
>> -- 
>> 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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-- 
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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