<div dir="ltr">Dear all,<div><br></div><div>I am trying to install cp2k with libxc as the guides on <a href="https://www.cp2k.org/howto:compile#k_libxc_optional_wider_choice_of_xc_functionals">https://www.cp2k.org/howto:compile#k_libxc_optional_wider_choice_of_xc_functionals</a>.</div><div><br></div><div>I have added all the flags as suggestions, but it still cannot work that show error when running cp2k as follow. </div><div><br></div><div><div> *******************************************************************************</div><div> *   ___                                                                       *</div><div> *  /   \                                                                      *</div><div> * [ABORT]                                                                     *</div><div> *  \___/        In order to use libxc you need to download and install it     *</div><div> *    |                                                                        *</div><div> *  O/|                                                                        *</div><div> * /| |                                                                        *</div><div> * / \                                                       xc/xc_libxc.F:189 *</div><div> *******************************************************************************</div></div><div><br></div><div>The version of cp2k and libxc is 6.1.0 and 4.0.4, respectively.</div><div><br></div><div>Can anyone give me some suggestions?</div><div><br></div><div>Best,</div><div>Justin </div><div><br></div><div><br></div><div>This is my make file <i>Linux-x86-64-gfortran_mkl_elpa.popt</i></div><div><br></div><div><br></div><div><div>include /home/xuzp/WORK/ZHOUKE/PACAKGE/EXEs/plumed-2.3.8/lib/plumed/src/lib/Plumed.inc</div><div>EXTERNAL_OBJECTS=$(PLUMED_STATIC_DEPENDENCIES)</div><div>#</div><div>ELPA_LIB = /apps/lib/elpa/2017.05.002/e5/gnu/lib</div><div>ELPA_INC = /apps/lib/elpa/2017.05.002/e5/gnu/include/elpa-2017.05.002/</div><div><br></div><div>FFTW3_PATH=/apps/lib/fftw/3.3.5/gnu</div><div>LIBXSMM  = /apps/lib/libxsmm/1.9.0/e/gnu</div><div>LIBXC_PATH    = /apps/lib/libxc/4.0.4/e5/gnu</div><div>LIBINT_PATH   = /apps/lib/libint/1.1.4/e5/gnu/lib</div><div>INTEL_MKL_LIB=/apps/intel/compilers/2018/u1/compilers_and_libraries_2018.1.163/linux/mkl/lib/intel64</div><div>#LIBELPA  = /apps/lib/elpa/2017.05.002/e5/gnu</div><div><br></div><div>#</div><div>CC       = cc</div><div>CPP      =</div><div>FC       = mpif90</div><div>LD       = mpif90</div><div>AR       = ar -r</div><div>CPPFLAGS = </div><div>DFLAGS   = -D__parallel -D__SCALAPACK -D__LIBINT -D__LIBXC -D__FFTW3  -D__ELPA=201705 -D__PLUMED2 </div><div>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</div><div>LDFLAGS  = $(FCFLAGS) -L$(LIBINT_PATH)  -L${FFTW3_PATH}/lib  -L$(INTEL_MKL_LIB) -L$(LIBXC_PATH)/lib -L/usr/lib64/</div><div>LIBS     =  \</div><div>  -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 -lmkl_gf_lp64 -lmkl_gnu_thread -lmkl_core -liomp5 -lpthread \</div><div>  -lderiv -lint -lfftw3 -L$(LIBXC_PATH)/lib -lxcf03 -lxc  -L$(ELPA_LIB) -lelpa  -lz -ldl -lstdc++ </div></div><div><br></div></div>