<div dir="ltr">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 </div>