[CP2K-user] Help of Installation with LibXC

[Ke Zhou]

Dear all,

I am trying to install cp2k with libxc as the guides on 
https://www.cp2k.org/howto:compile#k_libxc_optional_wider_choice_of_xc_functionals
.

I have added all the flags as suggestions, but it still cannot work that 
show error when running cp2k as follow. 

 *******************************************************************************
 *   ___                                                                   
    *
 *  /   \                                                                   
   *
 * [ABORT]                                                                 
    *
 *  \___/        In order to use libxc you need to download and install it 
    *
 *    |                                                                     
   *
 *  O/|                                                                     
   *
 * /| |                                                                     
   *
 * / \                                                       
xc/xc_libxc.F:189 *
 *******************************************************************************

The version of cp2k and libxc is 6.1.0 and 4.0.4, respectively.

Can anyone give me some suggestions?

Best,
Justin 


This is my make file *Linux-x86-64-gfortran_mkl_elpa.popt*


include 
/home/xuzp/WORK/ZHOUKE/PACAKGE/EXEs/plumed-2.3.8/lib/plumed/src/lib/Plumed.inc
EXTERNAL_OBJECTS=$(PLUMED_STATIC_DEPENDENCIES)
#
ELPA_LIB = /apps/lib/elpa/2017.05.002/e5/gnu/lib
ELPA_INC = /apps/lib/elpa/2017.05.002/e5/gnu/include/elpa-2017.05.002/

FFTW3_PATH=/apps/lib/fftw/3.3.5/gnu
LIBXSMM  = /apps/lib/libxsmm/1.9.0/e/gnu
LIBXC_PATH    = /apps/lib/libxc/4.0.4/e5/gnu
LIBINT_PATH   = /apps/lib/libint/1.1.4/e5/gnu/lib
INTEL_MKL_LIB=/apps/intel/compilers/2018/u1/compilers_and_libraries_2018.1.163/linux/mkl/lib/intel64
#LIBELPA  = /apps/lib/elpa/2017.05.002/e5/gnu

#
CC       = cc
CPP      =
FC       = mpif90
LD       = mpif90
AR       = ar -r
CPPFLAGS = 
DFLAGS   = -D__parallel -D__SCALAPACK -D__LIBINT -D__LIBXC -D__FFTW3 
 -D__ELPA=201705 -D__PLUMED2 
FCFLAGS  = -O3 -ffast-math -funroll-loops -ftree-vectorize -march=native 
-ffree-form  $(DFLAGS)  -g -I${FFTW3_PATH}/include -I${ELPA_INC}/modules 
-I${ELPA_INC}/elpa -I$(LIBXC_PATH)/include
LDFLAGS  = $(FCFLAGS) -L$(LIBINT_PATH)  -L${FFTW3_PATH}/lib 
 -L$(INTEL_MKL_LIB) -L$(LIBXC_PATH)/lib -L/usr/lib64/
LIBS     =  \
  -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 -lmkl_gf_lp64 
-lmkl_gnu_thread -lmkl_core -liomp5 -lpthread \
  -lderiv -lint -lfftw3 -L$(LIBXC_PATH)/lib -lxcf03 -lxc  -L$(ELPA_LIB) 
-lelpa  -lz -ldl -lstdc++ 

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