cp2K build problems

[Marco]

Hello,

This may not help but many times it is recommended to consult the Intel MKL 
Link Line Advisor when linking Intel MKL libraries (ScaLAPACK, BLACS, FFTW3)

https://software.intel.com/en-us/articles/intel-mkl-link-line-advisor

I always have a much easier time compiling the CP2K code with 
gfortran+Intel_MKL+Intel_MPI than with Intel's ifort compiler.

>From the link line advisor, you may need to use something like the 
following in your LIBS section:

LIBS   =   $(MKLROOT)/lib/intel64/libmkl_scalapack_lp64.a -Wl,--start-group 
$(MKLROOT)/lib/intel64/libmkl_gf_lp64.a 
$(MKLROOT)/lib/intel64/libmkl_core.a 
$(MKLROOT)/lib/intel64/libmkl_sequential.a -Wl,--end-group 
$(MKLROOT)/lib/intel64/libmkl_blacs_intelmpi_lp64.a -lpthread -lm

Best regards,
Marco


On Monday, January 26, 2015 at 3:57:27 PM UTC-5, Wadud Miah wrote:
>
> Hello, 
>
> I am getting the following compilation error using the following 
> configuration:
>
> intel/13.1.3.192
> intelmpi/4.1.1.036
>
> mpiifort -c -O3 -D__INTEL -D__parallel -D__SCALAPACK -D__LIBINT -D__LIBXC2 
> -D__FFTW3  -D__ELPA 
> -I/apps/developers/compilers/intel/12.1.5.339/1/default/mkl/include/fftw/include 
> -I/nobackup/durmwa/elpa-2014.06/include 
> -I/nobackup/durmwa/libint-1.1.4-inst/include 
> -I/nobackup/durmwa/libxc-2.2.1-inst/include acc_event.f90
> /nobackup/durmwa/cp2k-2.6.0/src/base/machine_posix.f90(254): error #5082: 
> Syntax error, found END-OF-STATEMENT when expecting one of: ) :: , :
>     istat = unlink(TRIM(TARGET)
> -------------------------------^
> /nobackup/durmwa/cp2k-2.6.0/src/base/machine_posix.f90(258): error #5082: 
> Syntax error, found END-OF-STATEMENT when expecting one of: ) :: , :
>     istat = rename(TRIM(source)
> -------------------------------^
> /nobackup/durmwa/cp2k-2.6.0/src/base/machine_posix.f90(329): error #5082: 
> Syntax error, found END-OF-STATEMENT when expecting one of: ) :: , :
>     ierror = chdir(TRIM(dir)
> ----------------------------^
> /nobackup/durmwa/cp2k-2.6.0/src/base/machine_posix.f90(258): error #6631: 
> A non-optional actual argument must be present when invoking a procedure 
> with an explicit interface.   [DEST]
>     istat = rename(TRIM(source)
> ------------^
> compilation aborted for machine_internal.f90 (code 1)
> make[3]: *** [machine_internal.o] Error 1
> make[3]: *** Waiting for unfinished jobs....
>
> make[2]: *** [all] Error 2
> make[1]: *** [popt] Error 2
> make: *** [all] Error 2
>
> I have also tried with gfortran 4.8.1, but I still get the same problem. 
> Below is my makefile:
>
> #
> ELPA_LIB = /nobackup/durmwa/elpa-2014.06/lib
> ELPA_INC = /nobackup/durmwa/elpa-2014.06/include
> LIBINT_LIB = /nobackup/durmwa/libint-1.1.4-inst/lib
> LIBINT_INC = /nobackup/durmwa/libint-1.1.4-inst/include
> LIBXC_LIB = /nobackup/durmwa/libxc-2.2.1-inst/lib
> LIBXC_INC = /nobackup/durmwa/libxc-2.2.1-inst/include
>
> INTEL_MKL_LIB = 
> /apps/developers/compilers/intel/12.1.5.339/1/default/mkl/lib/intel64
> FFTW3_PATH = 
> /apps/developers/compilers/intel/12.1.5.339/1/default/mkl/include/fftw
> #
> CC       = cc
> CPP      = cpp
> FC       = mpiifort
> LD       = mpiifort
> AR       = ar -r
> CPPFLAGS = 
> DFLAGS   = -D__INTEL -D__parallel -D__SCALAPACK -D__LIBINT -D__LIBXC2 
> -D__FFTW3  -D__ELPA
> FCFLAGS  = -O3 $(DFLAGS) -I${FFTW3_PATH}/include -I${ELPA_INC} 
> -I$(LIBINT_INC) -I$(LIBXC_INC)
> LDFLAGS  = $(FCFLAGS) -L$(LIBINT_LIB)  -L${FFTW3_PATH}/lib64  
> -L$(INTEL_MKL_LIB) -L$(LIBXC_LIB) -L$(ELPA_LIB)
> LIBS     =  -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 
> -lmkl_intel_lp64 -lmkl_sequential -lmkl_core \
>             -lderiv -lint -lfftw3 -lxc -lelpa
>
> Any help will be greatly appreciated. 
>
> Regards,
>
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