Problem in compiling CP2K 4.01 with LIBXC

Hans Pabst hf.p... at gmail.com
Wed Apr 5 05:09:51 UTC 2017
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Dear David,

Maybe your Fortran compiler is unhappy (it still misses punch cards quite a 
bit), and wants more attention (-free). Can you try with *-free*, which is 
similar to GFortran's *-ffree-form* flag.

Hans


Am Dienstag, 4. April 2017 20:23:48 UTC+2 schrieb David T:
>
> Dear all
>
> I managed to have CP2K compiled with mkl, fftw3, xsmm, elap and libint. I 
> would like to add also libxc but somethin is going wrong.
> Indeed, as soon as I add the libxc option, the compiler complains 
> producing several errors (at the bottom of the post)
>
> If anyone can help or give me any advice in what I am doing wrong it would 
> be extremely helpful.
> (I tried with libxc 2.2.2 and 3.0 but nothing changed)
>
> Many thanks
> Davide
>
> I am compiling V4.01 svn:17462  and I am using ifort version 15.0.3
>
> this is my arch file:
> #Define the correct path for the different variables
> MKL=/ichec/packages/intel/2015.u3/composer_xe_2015.3.187/mkl
> FFTW=/ichec/packages/fftw/intel_threads/3.3.4
> XSMM=/ichec/home/users/davide/lib/xsmm-1.8-7
> LIBINT=/ichec/home/users/davide/lib/libint-1.1.4/build
> ELPA=/ichec/home/users/davide/lib/elpa-2016.05.004/build
>
> ELPA_INC=/ichec/home/users/davide/lib/elpa-2016.05.004/build/include/elpa-2016.05.004/modules
> LIBXC=/ichec/home/users/davide/lib/libxc-2.2.2/installed
> #Define the compilers
> CC       = mpiicc
> CPP      = /lib/cpp
> FC       = mpiifort
> FC_fixed = mpiifort
> LD       = mpiifort
> AR       = /usr/bin/ar -r
> #Modify the flags as reqired
> DFLAGS   = -D__INTEL_COMPILER -D__MKL -D__FFTSG -D__parallel -D__BLACS 
> -D__SCALAPACK -D__FFTW3 -D__LIBXSMM -D__LIBINT -D__ELPA3 -D__LIBXC 
> CPPFLAGS = -C $(DFLAGS) -P -traditional -I$(FFTW)/include/ 
> -I$(XSMM)/include -I$(ELPA_INC) -I$(LIBXC)/include
> FCFLAGS  = -O2 -pc64 -unroll -heap-arrays 64 -I$(FFTW)/include 
> -I$(XSMM)/include -openmp -openmp-threadprivate=compat -I$(ELPA_INC) 
> -I$(LIBXC)/include
> #verify if the path to the libraries is correct
> LDFLAGS  = $(FCFLAGS) -L$(MKL)/lib/intel64 -L$(FFTW)/lib -L$(XSMM)/lib 
> -L$(LIBINT)/lib
> LDFLAGS_C  = $(LDFLAGS) -nofor_main 
> #What Libraries 
> LIBS     = -mkl -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 
> -lmkl_intel_lp64 \
>            -lmkl_intel_thread -lmkl_core -lm -lpthread  -lfftw3  
> -lfftw3_threads -lxsmmf -lxsmm -lxsmmext  \
>            -lderiv -lint -lstdc++ -L$(ELPA)/lib -lelpa -L$(LIBXC)/lib 
> -lxcf90 -lxc 
> #Not sure what this does but it works with and without
> OBJECTS_ARCHITECTURE = machine_intel.o
>
>
>
> Here the long list of errors that I cannot understand.
>
>
> mpiifort -c -O2 -pc64 -unroll -heap-arrays 64 
> -I/ichec/packages/fftw/intel_threads/3.3.4/include 
> -I/ichec/home/users/davide/lib/xsmm-1.8-7/include -openmp 
> -openmp-threadprivate=compat 
> -I/ichec/home/users/davide/lib/elpa-2016.05.004/build/include/elpa-2016.05.004/modules 
> -I/ichec/home/users/davide/lib/libxc-2.2.2/installed/include 
> xc_libxc_wrap.f90 
> xc_libxc_wrap.f90(26): error #5082: Syntax error, found '/' when expecting 
> one of: <LABEL> <END-OF-STATEMENT> ; BLOCK PROGRAM BLOCKDATA MODULE INTEGER 
> REAL COMPLEX ...
> /*
> ^
> xc_libxc_wrap.f90(27): error #5082: Syntax error, found INTEGER_CONSTANT 
> '2012' when expecting one of: ( % [ . = =>
>  Copyright (C) 2012 M.A.L. Marques, M. Oliveira
> ---------------^
> xc_libxc_wrap.f90(27): error #5082: Syntax error, found END-OF-STATEMENT 
> when expecting one of: , ]
>  Copyright (C) 2012 M.A.L. Marques, M. Oliveira
> -----------------------------------------------^
> xc_libxc_wrap.f90(29): error #5082: Syntax error, found IDENTIFIER 
> 'PROGRAM' when expecting one of: ( % [ : . = =>
>  This program is free software; you can redistribute it and/or modify
> ------^
> xc_libxc_wrap.f90(29): error #5082: Syntax error, found IDENTIFIER 'CAN' 
> when expecting one of: ( % [ : . = =>
>  This program is free software; you can redistribute it and/or modify
> ------------------------------------^
> xc_libxc_wrap.f90(30): error #5082: Syntax error, found IDENTIFIER 'UNDER' 
> when expecting one of: ( % [ : . = =>
>  it under the terms of the GNU Lesser General Public License as published 
> by
> ----^
> xc_libxc_wrap.f90(31): error #5082: Syntax error, found IDENTIFIER 'FREE' 
> when expecting one of: ( % [ : . = =>
>  the Free Software Foundation; either version 3 of the License, or
> -----^
> xc_libxc_wrap.f90(31): error #5082: Syntax error, found IDENTIFIER 
> 'VERSION' when expecting one of: ( % [ : . = =>
>  the Free Software Foundation; either version 3 of the License, or
> --------------------------------------^
> xc_libxc_wrap.f90(32): error #5082: Syntax error, found '(' when expecting 
> one of: <LABEL> <END-OF-STATEMENT> ; BLOCK PROGRAM BLOCKDATA MODULE INTEGER 
> REAL COMPLEX ...
>  (at your option) any later version.
> -^
> xc_libxc_wrap.f90(34): error #5082: Syntax error, found IDENTIFIER 
> 'PROGRAM' when expecting one of: ( % [ : . = =>
>  This program is distributed in the hope that it will be useful,
> ------^
> xc_libxc_wrap.f90(35): error #5082: Syntax error, found IDENTIFIER 
> 'WITHOUT' when expecting one of: ( % [ : . = =>
>  but WITHOUT ANY WARRANTY; without even the implied warranty of
> -----^
> xc_libxc_wrap.f90(35): error #5082: Syntax error, found IDENTIFIER 'EVEN' 
> when expecting one of: ( % [ : . = =>
>  but WITHOUT ANY WARRANTY; without even the implied warranty of
> -----------------------------------^
> xc_libxc_wrap.f90(36): error #5082: Syntax error, found IDENTIFIER 'OR' 
> when expecting one of: ( % [ : . = =>
>  MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
> -----------------^
> xc_libxc_wrap.f90(37): error #5082: Syntax error, found IDENTIFIER 
> 'LESSER' when expecting one of: ( % [ : . = =>
>  GNU Lesser General Public License for more details.
> -----^
> xc_libxc_wrap.f90(39): error #5082: Syntax error, found IDENTIFIER 
> 'SHOULD' when expecting one of: ( % [ : . = =>
>  You should have received a copy of the GNU Lesser General Public License
> -----^
> xc_libxc_wrap.f90(40): error #5082: Syntax error, found IDENTIFIER 'WITH' 
> when expecting one of: ( % [ : . = =>
>  along with this program; if not, write to the Free Software
> -------^
> xc_libxc_wrap.f90(40): error #5082: Syntax error, found IDENTIFIER 'NOT' 
> when expecting one of: (
>  along with this program; if not, write to the Free Software
> -----------------------------^
> xc_libxc_wrap.f90(41): error #5082: Syntax error, found ',' when expecting 
> one of: ( % [ : . = =>
>  Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA  02110-1301  USA
> -----------^
> xc_libxc_wrap.f90(42): error #5082: Syntax error, found '*' when expecting 
> one of: <LABEL> <END-OF-STATEMENT> ; BLOCK PROGRAM BLOCKDATA MODULE INTEGER 
> REAL COMPLEX ...
> */
> ^
> xc_libxc_wrap.f90(26): error #6274: This statement must not appear in the 
> specification part of a module.
> /*
> ^
> xc_libxc_wrap.f90(51): error #6236: A specification statement cannot 
> appear in the executable section.
>   USE libxc_funcs_m,                   ONLY: XC_GGA_C_N12,&
> --^
> xc_libxc_wrap.f90(84): error #6236: A specification statement cannot 
> appear in the executable section.
>   USE kinds,                           ONLY: dp
> --^
> xc_libxc_wrap.f90(85): error #6236: A specification statement cannot 
> appear in the executable section.
>   USE xc_f90_lib_m,                    ONLY: xc_f90_func_end,&
> --^
> xc_libxc_wrap.f90(162): error #6236: A specification statement cannot 
> appear in the executable section.
>   USE base_hooks,                      ONLY: cp__a,&
> --^
> xc_libxc_wrap.f90(181): error #6236: A specification statement cannot 
> appear in the executable section.
>    IMPLICIT NONE
> ---^
> xc_libxc_wrap.f90(182): error #6236: A specification statement cannot 
> appear in the executable section.
>    PRIVATE
> ---^
> xc_libxc_wrap.f90(184): error #6236: A specification statement cannot 
> appear in the executable section.
>    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'xc_libxc_wrap'
> ---^
> xc_libxc_wrap.f90(186): error #6236: A specification statement cannot 
> appear in the executable section.
>    CHARACTER(LEN=*), PARAMETER, PUBLIC :: libxc_version = "2.2.2"
> ---^
> xc_libxc_wrap.f90(188): error #6236: A specification statement cannot 
> appear in the executable section.
>    PUBLIC :: xc_f90_pointer_t
> ---^
> xc_libxc_wrap.f90(189): error #6236: A specification statement cannot 
> appear in the executable section.
>    PUBLIC :: xc_f90_func_init, xc_f90_func_end
> ---^
> xc_libxc_wrap.f90(667): catastrophic error: Too many errors, exiting
> compilation aborted for xc_libxc_wrap.f90 (code 1)
> make[3]: *** [xc_libxc_wrap.o] Error 1
> make[3]: *** Waiting for unfinished jobs....
> make[2]: *** [all] Error 2
> make[1]: *** [tmp] Error 2
> make: *** [all] Error 2
>
>
>
>
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