[Wien] wien2k 17.1 installation error on compiling lapw0

[Gavin Abo]

This may be because libxc was compiled with a different compiler (like 
gfortran) instead of with ifort, refer to the post at:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15222.html

Note: Instead of libxc 3.0.0, if you prefer to use the newer version of 
libxc (4.0.3) [ http://octopus-code.org/wiki/Libxc:download ], refer to: 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16924.html

On 1/19/2018 6:52 PM, tong wei wrote:
> Dear All:
>  I am installing wien2k 17.1 on a machine of intel E5 cpu with 
> centos6.7-64bit, fortran compiler intel composer_xe_2011_sp1.11.339 
> (ifort 12.1.5) and MKL libraries.
>  I seems all others modules were compiled successfully except 
> SRC_lapw0.    lapw0 was not generated. Please help.
> Here is the error message from compile.msg. The error happened on 
> compiling "inputpars.F".
> ==================
> ......
> ......
> mpif90 -O1 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I/opt/intel/composer_xe_2011_sp1.11.339/mkl/include -DLIBXC -I/usr/local/libxc-4.0.3/include  -DFFTW3 -I/usr/local/fftw3_intel12_mpich/include  -DParallel -c inputpars.F
> inputpars.F(6): error #7013: This module file was not generated by any release of this compiler.   [XC_F03_LIB_M]
>       use xc_f03_lib_m
> ----------^
> inputpars.F(17): error #6457: This derived type name has not been declared.   [XC_F03_FUNC_T]
>       TYPE(xc_f03_func_t) :: xc_func
> -----------^
> inputpars.F(18): error #6457: This derived type name has not been declared.   [XC_F03_FUNC_INFO_T]
>       TYPE(xc_f03_func_info_t) :: xc_info
> -----------^
> inputpars.F(162): error #6404: This name does not have a type, and must have an explicit type.   [XC_FUNC]
>           call xc_f03_func_init(xc_func,id_func_x,XC_UNPOLARIZED)
> ........
> ........
> /tmp/ifortySaxfQ.i(842): catastrophic error: Too many errors, exiting
> compilation aborted for inputpars.F (code 1)
> make[1]: *** [inputpars.o] 错误 1
> make[1]: Leaving directory `/usr/local/WIEN2k_17.1/SRC_lapw0'
> make: *** [para] 错误 2
> ====================
>
> My configuration:
> SYSTEm: LI   Linux (Intel ifort compiler (12.0 or later)+mkl+intelmpi))
> compilers: ifort, icc
> compiler and linker options:
> 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/$(MKL_TARGET_ARCH) -pthread
>   P   Preprocessor flags       '-DParallel'
>   R   R_LIBS (LAPACK+BLAS):    -lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread
>   X   LIBX options:            -DLIBXC -I/usr/local/libxc-3.0.0/include
>       LIBXC-LIBS:              -L/usr/local/libxc-3.0.0/lib -lxcf03 -lxc
>  Summary of parallel settings :
>          Parallel compiler      : mpif90 (***from mpich3.1 compiled by 
> ifort 12.1.5 20120612****)
>          SCALAPACK_LIBS         : -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64
>          FFTW_OPT               : -DFFTW3 -I/usr/local/fftw3_intel12_mpich/include 
>
>          FFTW_LIBS              : -L/usr/local/fftw3_intel12_mpich/lib -lfftw3
>          FFTW_PLIBS             : -lfftw3_mpi
>          ELPA_OPT               : -DELPA -I/usr/local/elpa-2015.11/include/elpa-2015.11.001/elpa 
>
>                     -I/usr/local/elpa-2015.11/include/elpa-2015.11.001/modules
>          ELPA_LIBS              : -lelpa -L/usr/local/elpa-2015.11/lib -Wl,-rpath=/usr/local/elpa-2015.11/lib
>          FPOPT(par.comp.options): -O1 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include
>          MPIRUN command         : mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_
> ------------------------------------------------------------------------
> weitongwei at hotmail.com
>
>
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