[Wien] ifort classic compiler now discontinued in one-api 2025.0 online repositories
Gavin Abo
gabo13279 at gmail.com
Tue Dec 31 04:47:36 CET 2024
The lapw0 undefined reference to `rholm_' error and the lapw5 call to
RTBIS error in your post below are known bugs in WIEN2k 24.1.
Prof. Blaha provided the fixes for them in the post at:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg23511.html
Or I made WIEN2k 24.1 patch files for them that you may use which are at:
https://github.com/gsabo/WIEN2k-Patches/tree/master/24.1
I did use all four patches (SearchZ.patch, angle.patch, atom_read.patch,
and x_lapw.patch) when I compiled with ifx.
Best Regards,
Gavin
WIEN2k user
On 12/30/2024 12:15 PM, Fecher, Gerhard wrote:
> Dear Laurence, it was -O2, see below.
>
> Dear Laurence, Peter, dear all
> for me it seems that there are only two or three smaller issues when using ifx
> and there should be no need to switch off optimization.
>
> There is no need to install the complete OneAPI package (base + hpc toolkits),
> therefore I installed only the latest Intel cpp and fortran essentials 2025.0.1.27
> (these include the MKL (both) and the MPI (fortran) libraries)
> ... and I did read the compiler manual at least partially.
>
> I unpacked and used the downloaded Wien2k_24.1 (downloaded 09 July 2024) for the tests
>
> Before compiling, I cleaned the SRC directories with the clean_SRC script from the ncm Version (with the rm lines commented/removed)
> to avoid a little bit that old stuff sneaks in at least partially (see also remarks below).
>
> siteconfig was used with entries in the OPTION file as given below,
> - the only part that had problems with ifx was lapw5 independent on the optimization settings (-O0, -O, -O2)
> - it is interesting to note that dstart gave troubles when using -O0 ???
>
> A test on a system that I use regularly was running,
> however, lapw0 did not run when compiled with -qopenmp and setting a number of threads
> (OMP_NUM_THREADS or omp_global:) other than 1
> I did not yet find the reason for the "Speicherschutzverletzung", seems not to be related to compiler switches.
>
> The (not very systematic) timing behaviour of a complete scf run
> (19 cycles to convergence) was determined for
> k-points: 364, aus (23 23 23)
> R-MT*K-MAX: 9.0
> on a machine with 2 x Xeon(R) E5-2697 v4 (2x18=36 cores, Hyperthreading off) and OpenSuse Leap 15.5
> W2k 23.2 OneAPI 2023.1 (ifort)
> time [m:s]
> cores omp=1 omp=4
> 8 10:50 7:10
> 16 10:10 7:16
> W2k 24.1 OneAPI 2023.1 (ifort); (with LIBXC)
> 16 13:37 9:20
> W2k 24.1 OneAPI 2025.0 (ifx)
> omp=1 omp=4 (lapw0 without omp)
> 8 14:43 13:23
> 16 14:50 13:00
>
> cores is the # of cores used for k-parallel
> Obviously Wien2k 24.1 was already slower than 23.2 with ifort
> I have to search for the reason.
> A test with Wien2k 23.1 showed that it is not needed to use more then 12 cores for k-parallel
> for the present case using up to 72 cores on Xeon Platinum CPUs.
>
> Hints:
> - make sure that you use the correct libraries using ldd (e.g.: ldd lapw0)
> should be the same as in OPTIONS and LD_LIBRARY_PATH
> - siteconfig is setting the MKL_TARGET_ARCH to "nicht"
> note that the latest OneAPI does not support 32 bit anymore and "intel64" is obsolete
> (somehow siteconfig does not recognize the link in the MKL lib directory ??)
> - the switch -xHost works only on Intel CPUs; for AMD EPYC one may use -xAVX or -xAVX2 for example
> note (-xAVX2 overrides -xHost)
> - there should be no need to recompile own libraries, those created with ifort and/or icc should be compatible
> - "-fp-model=strict" may be replaced by "-fp-model=precise" (I did not test it up to now)
>
> Remarks:
> - "-standard-semantics" is used to test the compatibility with fortran standards
> it may be used as "-standard-semantics stand f90" to test compatibility with the Fortran 90 standard
> in case it does not, compilation will stop with an error message.
> it does not influence optimizations or other behaviour of ifx or icx.
> This is very helpful to find obsolete language features.
> - the directory SRC_lapw0 contains an executable lapw0_mpi from 30.6.2022, that is copied into the Wien2k directory
> this is confusing as I did not ask siteconfig to produce any mpi version.
> - parallel make (e.g. make -j 8 ...) is much faster
>
> **** Error when compiling dstart with -O0:
> /ld: atom_read.o: in function `rholm_.t94p.t95p': ifxe5kO5x.i:(.text+0x27):undefined reference to `rholm_'
> **** vanishes when using -O1 or -O2
>
> **** Error when compiling lapw5 (independent on optimisation i.e. -O switch)
> SearchZ.F: REAL version extracted
> ifx -free -O2 -fp-model=strict -DINTEL_VML -traceback -assume buffered_io -I/home/fecher/intel_2025/oneapi/mkl/2025.0 -c SearchZ_tmp_.F
> #0 0x0000564b13047b41
> ...
> #20 0x0000564b1316a704
> #21 0x0000145992bb424d __libc_start_main + 239
> #22 0x0000564b12dc519e
> SearchZ_tmp_.F(114): error #5623: **Internal compiler error: internal abort** 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.
> callRTBIS(RHOSTM,X1,X2,XACC,CTarget,ISTM,RT)
> ---------------------------^
> compilation aborted for SearchZ_tmp_.F (code 3)
> **** did not vanish with other optimization switches(-O0, -O1, -xHost, -xAVX2)
>
> copies from WIEN2k_OPTIONS
> current:FOPT:-free -O2 -xHost -fp-model=strict -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)
> current:FPOPT:-O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include
> current:OMP_SWITCH:-qopenmp
> current:OMP_SWITCHP:-qopenmp
> current:LDFLAGS:$(FOPT) -L$(MKLROOT)/lib -lpthread -lm -ldl -liomp5
> current:DPARALLEL:'-DParallel'
> current:R_LIBS:-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core
> current:RP_LIBS:$(R_LIBS)
> current:FFTWROOT:/usr/
> current:FFTW_VERSION:FFTW3
> current:FFTW_LIB:lib64
> current:FFTW_LIBNAME:fftw3
> current:LIBXCROOT:
> current:LIBXC_FORTRAN:
> current:LIBXC_LIBNAME:
> current:LIBXC_LIBDNAME:
> current:SCALAPACKROOT:
> current:SCALAPACK_LIBNAME:
> current:BLACSROOT:
> current:BLACS_LIBNAME:
> current:ELPAROOT:
> current:ELPA_VERSION:
> current:ELPA_LIB:
> current:ELPA_LIBNAME:
> current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_
> current:CORES_PER_NODE:1
> current:MKL_TARGET_ARCH:
>
>
> 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
> ________________________________________
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