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

[Laurence Marks]

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>
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
> $NOOPTOMIZE
> #endif
>
> I don't have access at the moment to the ifx docu to determine what the
> right directives are.
>
> ---
> Emeritus Professor Laurence Marks (Laurie)
> www.numis.northwestern.edu
> https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought" Albert Szent-Györgyi
>
> On Fri, Dec 27, 2024, 16:04 Gavin Abo <gabo13279 at gmail.com> wrote:
>
>> The problem I've encountered with using -standard-semantics is that only
>> lapw0 and lapw1 don't compile with unreferenced errors (e.g., libxc).
>> Currently, a work around seems to be to recompile lapw0 and lapw1 with -O0
>> without -standard-semantics.
>>
>> I tried removing -pad but the segmentation error still happens:
>>
>> username at computername:~/WIEN2k/SRC_dstart$ 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
>>
>> __________________
>>
>> Wien mailing list
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>> 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
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