[Wien] Compiling error with oneAPI

[Zhu, Jianxin]

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.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 -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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