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

[Laurence Marks]

Probably better to include a space after:
sed 's/ simd / parallel do /' charge.f_old > charge.f
N.B., I have not checked the accuracy. While dnrm2 is very accurate,
Intel's ddot is not for whatever reason.
___
Emeritus Professor Laurence Marks (Laurie)
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Mon, Dec 30, 2024, 11:38 Laurence Marks <laurence.marks at gmail.com> wrote:

> 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
>>> Wien at 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
>>>
>>
>
> --
> 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
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20241230/61ffaeb3/attachment.htm>