Dear Michael, as I reported before all routines were successfully compiled using current:FOPT:-free -O2 -xHost -fp-model=strict -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT) or current:FOPT:-free -w -O3 -xHost -fp-model=precise -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)
the only remaining problem (after updated some routines according to Preter and Gavin) that remained is tthat lapw0 does not run (produces a segmentation fault) when setting OMP_NUM_THREADS other than 1, however setting of MKL_NUM_THREADS works (this still remains when using the update of charge.f as suggested by Laurence) In my case 3ddens has no problems with fftw3 I suggest to use a local directory for it in your home directory, I had problems at runtime with fftw3 from the OpenSuse repositories installed in /usr/lib64 I also suggest to start with less optimization switches when making fftw3 I guess you better use only one of --enable-openmp --enable-threads and you should check that make uses intel threading maybe your configure is not complete and you need also to set a correct LD I compiled it with ifort and icc I used at least something like configure --prefix=/myhomepath/lib/FFTW3 \ CC=icc CFLAGS="-O3 -xHost -diag-disable=10441" \ --enable-shared --enable-openmp and for mpi in addition: MPICC=mpiicc --enable-mpi LDFLAGS=-L/path/to/mpi/libs CPPFLAGS=-I/path/to/mpi/include ...’ check the available configuration switches using configure --help=short If making different optimized versions, you can also give a version --comand-suffix=SUFFIX for lapw0 you can check wether you use the correct fftw3 using: ldd lapw0 is it the one you intended to be used ? Check also your LD_LIBRARY_PATH 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-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Michael Fechtelkord via Wien [wien@zeus.theochem.tuwien.ac.at] Gesendet: Dienstag, 31. Dezember 2024 13:05 An: A Mailing list for WIEN2k users Cc: Michael Fechtelkord Betreff: Re: [Wien] ifort classic compiler now discontinued in one-api 2025.0 online repositories Dear all, thanks for all the input concerning the new ifx compiler. The change of $omp simd" with "$omp parallel do" proposed by Laurence Marks did remove all the segmentation violation errors. As you can see I compiled the whole code with -L/usr/local/lib64 -lfftw3 -lfftw3_omp -O3 -xAVX2 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I/opt/intel/oneapi/mkl/2025.0/include -DFFTW3 -DFFTW_OMP -I/usr/local/include -qopenmp -L/opt/intel/oneapi/mkl/2025.0/lib/ -lpthread -lm -ldl -liomp5 However I still get an error for the 3ddens module, linking fftw. (see below). This does not happen when using ifort. C compiler is gcc 13.2 -------------------------- ifx -o ./3ddens modules.o fft_modules.o 3ddens.o setfft2.o stern.o rotdef.o rotato.o rotat.o charge.o calculate_neighbours.o ylm.o radial.o sum.o interp.o gener.o vnorm.o latgen.o rotate.o reduc.o write_xsf.o write_stm.o primitive_cell.o read_struct.o atom_sphere_dens.o -L/usr/local/lib64 -lfftw3 -lfftw3_omp -O3 -xAVX2 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I/opt/intel/oneapi/mkl/2025.0/include -DFFTW3 -DFFTW_OMP -I/usr/local/include -qopenmp -L/opt/intel/oneapi/mkl/2025.0/lib/ -lpthread -lm -ldl -liomp5 /usr/lib64/gcc/x86_64-suse-linux/13/../../../../x86_64-suse-linux/bin/ld: 3ddens.o: in function `MAIN__': ifxim7AOm.i:(.text+0x4fe9): undefined reference to `dfftw_init_threads_' /usr/lib64/gcc/x86_64-suse-linux/13/../../../../x86_64-suse-linux/bin/ld: ifxim7AOm.i:(.text+0x5004): undefined reference to `dfftw_plan_with_nthreads_' make: *** [Makefile:65: 3ddens] Fehler 1 -------------------------------- I compiled fftw 3.3.10 using the following configure parameters (as root): FC=ifx F77=ifx CC=gcc MPICC=mpigcc CFLAGS="-O3 -march=native -mavx2" MCFLAGS="-O3 -march=native -mavx2" FCFLAGS="-O3 -xAVX2"\ ./configure --prefix=/usr/local/ --enable-shared --enable-mpi --enable-openmp --enable-threads --enable-avx --enable-avx2 Compilation of the libraries and check showed no errors. Best regards, Michael Am 30.12.2024 um 19:38 schrieb Laurence Marks: At what level of optimization? Once I replaced the "$omp simd" with "$omp parallel do" charge.f compiled fine with -O0-3 and with/without -qopenmp. -c -xAVX2 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -O3 (-qopenmp) N.B., simpler is probably to just comment out the $omp simd completely, as it is not central to any time-sensitive code, charge.f is intended to be accurate and well-conditioned instead. On Mon, Dec 30, 2024 at 12:24 PM Fecher, Gerhard <fec...@uni-mainz.de<mailto:fec...@uni-mainz.de>> wrote: 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-boun...@zeus.theochem.tuwien.ac.at<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>] im Auftrag von Laurence Marks [laurence.ma...@gmail.com<mailto:laurence.ma...@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><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.ma...@gmail.com<mailto:laurence.ma...@gmail.com><mailto:laurence.ma...@gmail.com<mailto:laurence.ma...@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.ma...@gmail.com<mailto:laurence.ma...@gmail.com><mailto:laurence.ma...@gmail.com<mailto:laurence.ma...@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 $NOOPTOMIZE #endif I don't have access at the moment to the ifx docu to determine what the right directives are. --- Emeritus Professor Laurence Marks (Laurie) www.numis.northwestern.edu<http://www.numis.northwestern.edu><http://www.numis.northwestern.edu> https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi On Fri, Dec 27, 2024, 16:04 Gavin Abo <gabo13...@gmail.com<mailto:gabo13...@gmail.com><mailto:gabo13...@gmail.com<mailto:gabo13...@gmail.com>>> wrote: The problem I've encountered with using -standard-semantics is that only lapw0 and lapw1 don't compile with unreferenced errors (e.g., libxc). Currently, a work around seems to be to recompile lapw0 and lapw1 with -O0 without -standard-semantics. I tried removing -pad but the segmentation error still happens: username@computername:~/WIEN2k/SRC_dstart$ 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) $(OMP_SWITCHP) username@computername:~/WIEN2k/SRC_dstart$ 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 __________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at><mailto:Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- 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 _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- 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 _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- Dr. Michael Fechtelkord Institut für Geologie, Mineralogie und Geophysik Ruhr-Universität Bochum Universitätsstr. 150 D-44780 Bochum Phone: +49 (234) 32-24380 Fax: +49 (234) 32-04380 Email: michael.fechtelk...@ruhr-uni-bochum.de<mailto:michael.fechtelk...@ruhr-uni-bochum.de> Web Page: https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/ _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
