the corresponding compiler and linker options are as follows Recommended options for system linuxifc are: Compiler options: -O1 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include Linker Flags: $(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -lpthread -lm -ldl -liomp5 Preprocessor flags: '-DParallel' R_LIB (LAPACK+BLAS): -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core
Current settings: O Compiler options: -O1 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include L Linker Flags: $(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -lpthread -lm -ldl -liomp5 P Preprocessor flags '-DParallel' R R_LIBS (LAPACK+BLAS): -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core X LIBX options: -DLIBXC -I/opt/etsf/include LIBXC-LIBS: -L/opt/etsf/lib/ -lxcf03 -lxc On Sat, May 25, 2019 at 2:25 PM Indranil mal <indranil....@gmail.com> wrote: > After setting the compiler ifort and icc and setting the parallel config > as follows > Current settings: > > Parallel compiler : mpiifort > SCALAPACK_LIBS : -lmkl_scalapack_lp64 > -lmkl_blacs_intelmpi_lp64 > FFTW_OPT : -DFFTW3 -I/opt/fftw/include > FFTW_LIBS : -L/opt/fftw/lib64 -lfftw3 > FFTW_PLIBS : -lfftw3_mpi > ELPA_OPT : > ELPA_LIBS : > FPOPT(par.comp.options): -O1 -FR -mp1 -w -prec_div -pc80 -pad -ip > -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include > MPIRUN command : mpirun -np _NP_ -machinefile _HOSTS_ > _EXEC_ > > without installing ELPA and linked fftw3 of intel parallel studio > I got the error > > SRC_lapw0/compile.msg:inputpars.F(6): error #7013: This module file was > not generated by any release of this compiler. [XC_F03_LIB_M] > SRC_lapw0/compile.msg:inputpars.F(17): error #6457: This derived type name > has not been declared. [XC_F03_FUNC_T] > SRC_lapw0/compile.msg:inputpars.F(18): error #6457: This derived type name > has not been declared. [XC_F03_FUNC_INFO_T] > SRC_lapw0/compile.msg:inputpars.F(162): error #6404: This name does not > have a type, and must have an explicit type. [XC_FUNC] > SRC_lapw0/compile.msg:inputpars.F(162): error #6404: This name does not > have a type, and must have an explicit type. [XC_UNPOLARIZED] > SRC_lapw0/compile.msg:inputpars.F(163): error #6404: This name does not > have a type, and must have an explicit type. [XC_INFO] > SRC_lapw0/compile.msg:inputpars.F(163): error #6404: This name does not > have a type, and must have an explicit type. [XC_F03_FUNC_GET_INFO] > SRC_lapw0/compile.msg:inputpars.F(164): error #6404: This name does not > have a type, and must have an explicit type. [XC_F03_FUNC_INFO_GET_FAMILY] > SRC_lapw0/compile.msg:inputpars.F(164): error #6608: In a CASE statement, > the case-expr must be of type INTEGER, CHARACTER, or LOGICAL. > [XC_F03_FUNC_INFO_GET_FAMILY] > SRC_lapw0/compile.msg:inputpars.F(165): error #6404: This name does not > have a type, and must have an explicit type. [XC_FAMILY_MGGA] > SRC_lapw0/compile.msg:inputpars.F(165): error #6601: In a CASE statement, > the case-value must be a constant expression. [XC_FAMILY_MGGA] > SRC_lapw0/compile.msg:inputpars.F(165): error #6612: In a CASE statement, > the case-value must be of type INTEGER, CHARACTER, or LOGICAL. > [XC_FAMILY_MGGA] > SRC_lapw0/compile.msg:inputpars.F(165): error #6404: This name does not > have a type, and must have an explicit type. [XC_FAMILY_HYB_MGGA] > SRC_lapw0/compile.msg:inputpars.F(165): error #6601: In a CASE statement, > the case-value must be a constant expression. [XC_FAMILY_HYB_MGGA] > SRC_lapw0/compile.msg:inputpars.F(165): error #6612: In a CASE statement, > the case-value must be of type INTEGER, CHARACTER, or LOGICAL. > [XC_FAMILY_HYB_MGGA] > SRC_lapw0/compile.msg:inputpars.F(174): error #6608: In a CASE statement, > the case-expr must be of type INTEGER, CHARACTER, or LOGICAL. > [XC_F03_FUNC_INFO_GET_FAMILY] > SRC_lapw0/compile.msg:inputpars.F(175): error #6601: In a CASE statement, > the case-value must be a constant expression. [XC_FAMILY_MGGA] > SRC_lapw0/compile.msg:inputpars.F(175): error #6612: In a CASE statement, > the case-value must be of type INTEGER, CHARACTER, or LOGICAL. > [XC_FAMILY_MGGA] > SRC_lapw0/compile.msg:inputpars.F(175): error #6601: In a CASE statement, > the case-value must be a constant expression. [XC_FAMILY_HYB_MGGA] > SRC_lapw0/compile.msg:inputpars.F(175): error #6612: In a CASE statement, > the case-value must be of type INTEGER, CHARACTER, or LOGICAL. > [XC_FAMILY_HYB_MGGA] > SRC_lapw0/compile.msg:inputpars.F(190): error #6608: In a CASE statement, > the case-expr must be of type INTEGER, CHARACTER, or LOGICAL. > [XC_F03_FUNC_INFO_GET_FAMILY] > SRC_lapw0/compile.msg:inputpars.F(191): error #6601: In a CASE statement, > the case-value must be a constant expression. [XC_FAMILY_MGGA] > SRC_lapw0/compile.msg:inputpars.F(191): error #6612: In a CASE statement, > the case-value must be of type INTEGER, CHARACTER, or LOGICAL. > [XC_FAMILY_MGGA] > SRC_lapw0/compile.msg:inputpars.F(191): error #6601: In a CASE statement, > the case-value must be a constant expression. [XC_FAMILY_HYB_MGGA] > SRC_lapw0/compile.msg:inputpars.F(191): error #6612: In a CASE statement, > the case-value must be of type INTEGER, CHARACTER, or LOGICAL. > [XC_FAMILY_HYB_MGGA] > SRC_lapw0/compile.msg:inputpars.F(196): error #6608: In a CASE statement, > the case-expr must be of type INTEGER, CHARACTER, or LOGICAL. > [XC_F03_FUNC_INFO_GET_FAMILY] > SRC_lapw0/compile.msg:inputpars.F(197): error #6601: In a CASE statement, > the case-value must be a constant expression. [XC_FAMILY_MGGA] > SRC_lapw0/compile.msg:inputpars.F(197): error #6612: In a CASE statement, > the case-value must be of type INTEGER, CHARACTER, or LOGICAL. > [XC_FAMILY_MGGA] > SRC_lapw0/compile.msg:inputpars.F(197): error #6601: In a CASE statement, > the case-value must be a constant expression. [XC_FAMILY_HYB_MGGA] > SRC_lapw0/compile.msg:inputpars.F(197): error #6612: In a CASE statement, > the case-value must be of type INTEGER, CHARACTER, or LOGICAL. > [XC_FAMILY_HYB_MGGA] > SRC_lapw0/compile.msg:/tmp/ifort1JKsyy.i(862): catastrophic error: Too > many errors, exiting > > SRC_lapw0/compile.msg:make[1]: *** [inputpars.o] Error 1 > SRC_lapw0/compile.msg:make: *** [para] Error 2 > SRC_lapw2/compile.msg:make[1]: *** [lapw2_mpi] Error 1 > SRC_lapw2/compile.msg:make: *** [rp] Error 2 > SRC_lapw2/compile.msg:make[1]: *** [lapw2c_mpi] Error 1 > SRC_lapw2/compile.msg:make: *** [cp] Error 2 > SRC_nlvdw/compile.msg:fft_modules.F(69): error #5102: Cannot open include > file 'fftw3-mpi.f03' > SRC_nlvdw/compile.msg:fft_modules.F(86): error #6404: This name does not > have a type, and must have an explicit type. [FFTW_MPI_LOCAL_SIZE_3D] > SRC_nlvdw/compile.msg:fft_modules.F(89): error #6404: This name does not > have a type, and must have an explicit type. [FFTW_ALLOC_COMPLEX] > SRC_nlvdw/compile.msg:fft_modules.F(120): error #6404: This name does not > have a type, and must have an explicit type. [FFTW_FORWARD] > SRC_nlvdw/compile.msg:fft_modules.F(121): error #6404: This name does not > have a type, and must have an explicit type. [FFTW_ESTIMATE] > SRC_nlvdw/compile.msg:fft_modules.F(117): error #6404: This name does not > have a type, and must have an explicit type. [FFTW_MPI_PLAN_DFT_3D] > SRC_nlvdw/compile.msg:fft_modules.F(125): error #6404: This name does not > have a type, and must have an explicit type. [FFTW_BACKWARD] > SRC_nlvdw/compile.msg:fft_modules.F(133): error #6601: In a CASE > statement, the case-value must be a constant expression. [FFTW_FORWARD] > SRC_nlvdw/compile.msg:fft_modules.F(133): error #6612: In a CASE > statement, the case-value must be of type INTEGER, CHARACTER, or LOGICAL. > [FFTW_FORWARD] > SRC_nlvdw/compile.msg:fft_modules.F(133): error #6611: The case-value must > be of the same type as the case-expr. [FFTW_FORWARD] > SRC_nlvdw/compile.msg:fft_modules.F(135): error #6601: In a CASE > statement, the case-value must be a constant expression. [FFTW_BACKWARD] > SRC_nlvdw/compile.msg:fft_modules.F(135): error #6612: In a CASE > statement, the case-value must be of type INTEGER, CHARACTER, or LOGICAL. > [FFTW_BACKWARD] > SRC_nlvdw/compile.msg:fft_modules.F(135): error #6611: The case-value must > be of the same type as the case-expr. [FFTW_BACKWARD] > SRC_nlvdw/compile.msg:make[1]: *** [fft_modules.o] Error 1 > SRC_nlvdw/compile.msg:make: *** [para] Error 2 > SRC_nmr/compile.msg:make[1]: *** [nmr_mpi] Error 1 > SRC_nmr/compile.msg:make: *** [rp] Error 2 > SRC_nmr/compile.msg:make[1]: *** [nmrc_mpi] Error 1 > SRC_nmr/compile.msg:make: *** [cp] Error 2 > > please help > > > On Fri, May 24, 2019 at 5:44 PM Gavin Abo <gs...@crimson.ua.edu> wrote: > >> For WIEN2k 18.2 to disable parallel after siteconfig has been ran once, >> you can try: >> >> ./siteconfig >> P Configure Parallel Execution >> Shared Memory Architecture? (y/N) y >> Enter N / your_specific_command: N >> Do you ... intend to run finegrained parallel? ... (y/N) N >> >> To change parallel settings after siteconfig has been ran once with >> parallel enabled (with y to finegrained parallel): >> >> ./siteconfig >> O Compiling Options >> PO Parallel Options >> >> To run siteconfig to get the install prompts like for the first time, >> remove the WIEN2k_INSTALLDATE file in your WIEN2k install folder [ >> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18104.html >> ]. >> >> If you prefer to edit the siteconfig files in a text editor (after >> siteconfig has been ran once) before running siteconfig again, there are >> the files: >> >> WIEN2k_SYSTEM >> WIEN2k_OPTIONS >> WIEN2k_COMPILER >> WIEN2k_MPI >> parallel_options >> >> When I have to reinstall, install on other system with the same >> settings, or move to newer WIEN2k, I have found it convenient to keep >> the above files around. As long as there wasn't any changes between >> WIEN2k versions that affected those files, I could use the files. In >> particular the WIEN2k_OPTIONS file, where after siteconfig had been ran >> once, I replaced WIEN2k_OPTIONS (made with a set of working settings >> [1]) in my WIENROOT directory, then did for example: >> >> ./siteconfig >> O Compiling Options (to load the WIEN2k_OPTIONS) >> S Save and Quit (to save the WIEN2k_OPTIONS and have siteconfig >> automatically updated the Makefiles) >> R Compile/Recompile >> A Compile all programs >> >> [1] >> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17911.html >> >> On 5/23/2019 11:21 PM, Pavel Ondračka wrote: >> > Right, as was written in the previous email, the provided config is a >> > weird mix of ifort and gfortran options, also at some point in >> > siteconfig you did chose that you want parallel build which now fails. >> > >> >> SRC_dstart/compile.msg:make: *** [para] Error 2 >> > All the errors which I have seen up to now are from building parallel >> > mpi programs. It is likely that the serial stuff still built fine. >> > BTW Even after fixing the flags (using for example instruction in the >> > Gavins email) you will still miss the mpi libraries, therefore it will >> > not help much. Unfortunately, I don't know how to disable the parallel >> > build after it has been enabled (and in general the siteconfig is not >> > very good at clearing completely already set options), so you just have >> > to ignore the errors for now and hope that the rest is fine (or clean >> > your Wien2k folder, start from scratch with fresh gfortran config, and >> > when it asks you about finegrained parallel just say no). >> > >> > The more important thing is, after using the new compile flags I have >> > suggested in an earlier email, together with -lopenblas instead of the >> > -lapack -lblas flags for the linker (and optionally with the provided >> > patch), is the lapw1 faster? >> > >> > Best regards >> > Pavel >> > >> > On Thu, 2019-05-23 at 20:18 -0600, Gavin Abo wrote: >> >> The -mp1, -pad, -traceback, and so on look like ifort specific >> >> compiler flags . >> >> If you are using gfortran, compiler flags for gfortran need to be >> >> used for the Compiling Options in siteconfig. A good starting >> >> pointing is to use the "Recommended options" by siteconfig for >> >> linuxgfortran, which is seen in the post [1], before you start >> >> customizing it with your own flags. For example, gfortan has >> >> -fbacktrace [2] instead of the -trackback that ifort has [3]. >> >> [1] >> >> >> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17903.html >> >> [2] https://gcc.gnu.org/onlinedocs/gfortran/Option-Summary.html >> >> [3] >> >> >> https://software.intel.com/en-us/fortran-compiler-developer-guide-and-reference-traceback >> >> >> >> On 5/23/2019 12:37 PM, Indranil mal wrote: >> >>> I did the patching but after compiling I am getting the >> >>> SRC_dstart/compile.msg:gfortran: error: buffered_io: No such file >> >>> or directory >> >>> SRC_dstart/compile.msg:gfortran: error: unrecognized command line >> >>> option ‘-mp1’ >> >>> SRC_dstart/compile.msg:gfortran: error: unrecognized command line >> >>> option ‘-prec_div’; did you mean ‘-mrecip’? >> >>> SRC_dstart/compile.msg:gfortran: error: unrecognized command line >> >>> option ‘-pc80’; did you mean ‘-mpc80’? >> >>> SRC_dstart/compile.msg:gfortran: error: unrecognized command line >> >>> option ‘-pad’ >> >>> SRC_dstart/compile.msg:gfortran: error: unrecognized command line >> >>> option ‘-ip’; did you mean ‘-p’? >> >>> SRC_dstart/compile.msg:gfortran: error: unrecognized command line >> >>> option ‘-traceback’ >> >>> SRC_dstart/compile.msg:gfortran: error: unrecognized command line >> >>> option ‘-assume’; did you mean ‘-msse’? >> >>> SRC_dstart/compile.msg:make[1]: *** [module.o] Error 1 >> >>> SRC_dstart/compile.msg:make: *** [para] Error 2 >> >>> ... >> _______________________________________________ >> 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 >> >
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