[Wien] System configuration
Indranil mal
indranil.mal at gmail.com
Sat May 25 10:55:47 CEST 2019
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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