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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