[Wien] System configuration
Indranil mal
indranil.mal at gmail.com
Sat May 25 11:00:06 CEST 2019
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/$(MKL_TARGET_ARCH)
-lpthread -lm -ldl -liomp5
P Preprocessor flags '-DParallel'
R R_LIBS (LAPACK+BLAS): -lmkl_intel_lp64 -lmkl_intel_thread
-lmkl_core
X LIBX options: -DLIBXC -I/opt/etsf/include
LIBXC-LIBS: -L/opt/etsf/lib/ -lxcf03 -lxc
On Sat, May 25, 2019 at 2:25 PM Indranil mal <indranil.mal at gmail.com> wrote:
> After setting the compiler ifort and icc and setting the parallel config
> as follows
> Current settings:
>
> Parallel compiler : mpiifort
> SCALAPACK_LIBS : -lmkl_scalapack_lp64
> -lmkl_blacs_intelmpi_lp64
> FFTW_OPT : -DFFTW3 -I/opt/fftw/include
> FFTW_LIBS : -L/opt/fftw/lib64 -lfftw3
> FFTW_PLIBS : -lfftw3_mpi
> ELPA_OPT :
> ELPA_LIBS :
> FPOPT(par.comp.options): -O1 -FR -mp1 -w -prec_div -pc80 -pad -ip
> -DINTEL_VML -traceback -assume buffered_io -I$(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 <gsabo at 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
>> >>> ...
>> _______________________________________________
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>>
>
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