[Wien] ifort classic compiler now discontinued in one-api 2025.0 online repositories
Gavin Abo
gabo13279 at gmail.com
Tue Dec 31 06:01:18 CET 2024
It worked when I used:
username at computername:~$ cd $WIENROOT/SRC_dstart
username at computername:~/WIEN2k/SRC_dstart$ cp charge.f charge.f_old
username at computername:~/WIEN2k/SRC_dstart$ sed 's/ simd / parallel do /'
charge.f_old > charge.f
username at computername:~/WIEN2k/SRC_dstart$ make
username at computername:~/WIEN2k/SRC_dstart$ cp dstart ../dstart
I first compiled it having the flag -standard-semantics in the Makefile
for FOPT and FPOPT. Then, I compiled it again with "make" but after a
"make clean" without that flag in the FOPT and FPOPT lines of the
Makefile. In both cases, it compiled successfully.
The later case used the default SRC_dstart Intel compiler options
produced by the WIEN2k 24.1 siteconfig:
-O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume
buffered_io -I$(MKLROOT)/include $(OMP_SWITCH)
When the above line of compiler flags was used, the following shows the
terminal output of the successful build (i.e., no link errors):
...
ifx -o dstart module.o W2kinit.o atom_read.o atom_write.o
atom_superpos.o charge.o cputim.o cub_xc_back.o deter.o dstart.o
errclr.o errflg.o getfft.o gpoint.o gtfnam.o init.o integrn.o
inter_superpos.o inter_write.o kapp.o kdelta.o ifflim.o make_inter.o
make_neigh_list.o make_spheres.o normal.o old_dstart.o outerr.o
pot_start.o pot_diff.o recpr.o rgen.o rotate.o rotdef.o setn.o somm1.o
somm2.o stern.o somm.o sortag.o suml.o sumfac.o SymmRot.o W2kutils.o
ylm.o AtomsParsE.o kappE.o DstartFitE.o kappM.o -O -FR -mp1 -w -prec_div
-pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io
-I/opt/intel/oneapi/mkl/2025.0/include -qopenmp
-L/opt/intel/oneapi/mkl/2025.0/lib/ -lpthread -lm -ldl -liomp5
-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core
make[1]: Leaving directory '/home/username/WIEN2k/SRC_dstart'
The parallel dstart_mpi also compiled successfully in both cases with
that "parallel do" change when I used "make para".
Thanks,
Gavin
WIEN2k user
On 12/30/2024 11:09 AM, Laurence Marks wrote:
> 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>
> 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
> $NOOPTOMIZE
> #endif
>
> I don't have access at the moment to the ifx docu to determine
> what the right directives are.
>
> ---
> Emeritus Professor Laurence Marks (Laurie)
> www.numis.northwestern.edu <http://www.numis.northwestern.edu>
> https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en
> <https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en>
> "Research is to see what everybody else has seen, and to think
> what nobody else has thought" Albert Szent-Györgyi
>
> On Fri, Dec 27, 2024, 16:04 Gavin Abo <gabo13279 at gmail.com> wrote:
>
> The problem I've encountered with using
> -standard-semantics is that only lapw0 and lapw1 don't
> compile with unreferenced errors (e.g., libxc).
> Currently, a work around seems to be to recompile lapw0
> and lapw1 with -O0 without -standard-semantics.
>
> I tried removing -pad but the segmentation error still
> happens:
>
> username at computername:~/WIEN2k/SRC_dstart$ 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
>
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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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