[Wien] Compiling error with oneAPI

[Gavin Abo]

The patches at

https://github.com/gsabo/WIEN2k-Patches/tree/master/24.1

must be applied first in order to compile WIEN2k 24.1 with ifx with high 
optimization (default -O). If you don't apply them, you will get those 
compiler errors.

The full set of steps that worked for me for Ubuntu 24.04.3 LTS might 
help guide you with the installation which should be at:

https://github.com/gsabo/WIEN2k-Docs/blob/main/WIEN2k24.1_Ubuntu22.04_Install_with_OneAPI(ifx).pdf

Kind Regards,
Gavin
WIEN2k user

On 10/21/2025 9:05 PM, Zhu, Jianxin via Wien wrote:
>
> Hi Gavin,
>
> On top of Pablo’s observation, I also encounter the compilation error 
> with oneAPI.
>
> We have recently installed Intel oneAPI 2025 (version 2025.2.1)on our 
> Ubuntu system (version 22.04).
>
> I downloaded WIEN_24.1 version (without applying the patch if any) and 
> followed the installation guide you posted.
>
> 1/
>
> If I used the default optimization option -O,
>
> -O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume 
> buffered_io -I$(MKLROOT)/include
>
> I got the error from the test compilation of lapw1
>
> …
>
> ifx -O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback 
> -assume buffered_io -I/apps/intel/oneapi/mkl/2025.2/include -qopenmp 
> -c charge.f
>
> #0 0x00000000033b6f87 
> (/apps/intel/oneapi/compiler/2025.2/bin/compiler/xfortcom+0x33b6f87)
>
> #1 0x00000000033b70b5 
> (/apps/intel/oneapi/compiler/2025.2/bin/compiler/xfortcom+0x33b70b5)
>
> #2 0x000015191a78b520 (/lib/x86_64-linux-gnu/libc.so.6+0x42520)
>
> #3 0x0000000002cd3e2f 
> (/apps/intel/oneapi/compiler/2025.2/bin/compiler/xfortcom+0x2cd3e2f)
>
> #4 0x00000000047f9899 
> (/apps/intel/oneapi/compiler/2025.2/bin/compiler/xfortcom+0x47f9899)
>
> #21 0x00000000024ee6e1 
> (/apps/intel/oneapi/compiler/2025.2/bin/compiler/xfortcom+0x24ee6e1)
>
> …
>
> #25 0x0000000003295ef5 
> (/apps/intel/oneapi/compiler/2025.2/bin/compiler/xfortcom+0x3295ef5)
>
> #26 0x0000000003476d9a 
> (/apps/intel/oneapi/compiler/2025.2/bin/compiler/xfortcom+0x3476d9a)
>
> #27 0x000015191a772d90 (/lib/x86_64-linux-gnu/libc.so.6+0x29d90)
>
> #28 0x000015191a772e40 __libc_start_main 
> (/lib/x86_64-linux-gnu/libc.so.6+0x29e40)
>
> #29 0x00000000030d09ee 
> (/apps/intel/oneapi/compiler/2025.2/bin/compiler/xfortcom+0x30d09ee)
>
> charge.f: error #5633: **Internal compiler error: segmentation 
> violation signal raised** Please report this error along with the 
> circumstances in which it occurred in a Software Problem Report.Note: 
> File and line given may not be explicit cause of this error.
>
> compilation aborted for charge.f (code 3)
>
> make[1]: *** [Makefile:264: charge.o] Error 3
>
> make[1]: Leaving directory '/home/jxzhu/wien2k.24.1/SRC_lapw1'
>
> make: *** [Makefile:170: real] Error 2
>
> (There is the same kind of error in other folders like LAPW2.
>
> 2/
>
> If I turned off the optimization completely by using -O0,
>
> -O0 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback 
> -assume buffered_io -I$(MKLROOT)/include
>
> the whole program was almost compiled through except that for dstart, 
> there is a linked error
>
> ifx -o dstart module.o W2kinit.oatom_read.oatom_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 -O0 -FR -mp1 -w 
> -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io 
> -I/apps/intel/oneapi/mkl/2025.2/include 
> -qopenmp-L/apps/intel/oneapi/mkl/2025.2/lib/intel64 -lpthread -lm -ldl 
> -liomp5 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core
>
> ld: atom_read.o: in function `rholm_.t94p.t95p':
>
> ifxecpPNq.i:(.text+0x27): undefined reference to `rholm_'
>
> make[1]: *** [Makefile:99: dstart] Error 1
>
> 3/ In addition, although I have already set the environment variable 
> MKL_TARGET_ARCH (intel64), the setup script seems not pick intel64 at all.
>
> You have the following mkl libraries in 
> /apps/intel/oneapi/mkl/2025.2/lib/not :
>
> find: ‘/apps/intel/oneapi/mkl/2025.2/lib/not’: No such file or directory
>
> MKL_TARGET_ARCH was set to not
>
> The default options shown on the next screen should be ok
>
> Hit Enter to continue
>
> 4/ Choice of LI and LS makes no difference.
>
> Suggestion/help is appreciated.
>
> Best,
>
> Jianxin
>
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