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

[Fecher, Gerhard]

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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--
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