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

Laurence Marks laurence.marks at gmail.com
Mon Dec 30 19:38:45 CET 2024 

At what level of optimization? Once I replaced the "$omp simd" with "$omp
parallel do" charge.f compiled fine with -O0-3 and with/without -qopenmp.

-c -xAVX2 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
-assume buffered_io -O3 (-qopenmp)

N.B., simpler is probably to just comment out the $omp simd completely, as
it is not central to any time-sensitive code, charge.f is intended to be
accurate and well-conditioned instead.

On Mon, Dec 30, 2024 at 12:24 PM Fecher, Gerhard <fecher at uni-mainz.de>
wrote:

> I don't have troubles with charge.f, see my next mail
> I just have to cook and eat my dinner first
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> ====================================
> Dr. Gerhard H. Fecher
> Institut of Physics
> Johannes Gutenberg - University
> 55099 Mainz
> ________________________________________
> Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von
> Laurence Marks [laurence.marks at gmail.com]
> Gesendet: Montag, 30. Dezember 2024 19:09
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] ifort classic compiler now discontinued in one-api
> 2025.0 online repositories
>
> 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<http://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
> <mailto: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
> <mailto: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
> $NOOPTOMIZE
> #endif
>
> I don't have access at the moment to the ifx docu to determine what the
> right directives are.
>
> ---
> Emeritus Professor Laurence Marks (Laurie)
> www.numis.northwestern.edu<http://www.numis.northwestern.edu>
> https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought" Albert Szent-Györgyi
>
> On Fri, Dec 27, 2024, 16:04 Gavin Abo <gabo13279 at gmail.com<mailto:
> gabo13279 at gmail.com>> wrote:
>
> The problem I've encountered with using -standard-semantics is that only
> lapw0 and lapw1 don't compile with unreferenced errors (e.g., libxc).
> Currently, a work around seems to be to recompile lapw0 and lapw1 with -O0
> without -standard-semantics.
>
> I tried removing -pad but the segmentation error still happens:
>
> username at computername:~/WIEN2k/SRC_dstart$ 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
>
> __________________
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> SEARCH the MAILING-LIST at:
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>
> --
> 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
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
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>


-- 
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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