<div dir="ltr"><div>Well, I solved the problem, but I had to use libxc-4.2.3 instead libxc-4.3.3, it looks that this version is not compatible with cp2k-6.1. </div><div> </div> El jueves, 21 de febrero de 2019, 12:40:26 (UTC+1), ar2...@gmail.com escribió:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr"> <div>Hi, I have exactly the same problem, but your suggestion doesn't seems to work for me. I compiled both programs with the same Intel 2017.4.056 compiler but I still get the same error. This is the configuration script to install libxc: module load intel/2017.4.056 ./configure --prefix=/users/ar612/programs/intel/2017.4.056/libxc/4.3.3 --enable-shared CFLAGS='-fPIC' CXX="mpiicpc" CC="mpiicc" FC="mpiifort" And this is my arch file for cp2k. I'm using a template of a previous installation in my cluster: CC = mpiicc -qopenmp CXX = mpiicpc -qopenmp CPP = FC = mpiifort -qopenmp LD = mpiifort -qopenmp AR = ar -r export OMP_STACKSIZE="50M" LIBXC_DIR = $(HOME)/programs/intel/2017.4.056/libxc/4.3.3 LIBINT_DIR = /cluster/libraries/libint/intel/1.1.6 LIBXSMM_DIR = /cluster/libraries/libxsmm/intel/1.8.1 ELPA_DIR = /cluster/libraries/elpa/intel/2017.05.003 MKL_DIR = /cluster/compiler/intel/mkl MPI_DIR = /cluster/compiler/intel/compilers_and_libraries_2017.4.196/linux/mpi CPPFLAGS = DFLAGS = -D__MKL -D__FFTW3 -D__ELPA=201705 -D__LIBINT -D__LIBXC -D__parallel \ -D__SCALAPACK -D__BLACS -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 \ -D__LIBXSMM CFLAGS = $(DFLAGS) FCFLAGS = $(DFLAGS) -O2 -g -traceback -fpp -free -no-ipo \ -I$(MKL_DIR)/include -I$(MKL_DIR)/include/fftw -I$(LIBINT_DIR)/include \ -I$(LIBXC_DIR)/include -I$(LIBXSMM_DIR)/include -I$(ELPA_DIR)/include/elpa_openmp-2017.05.003/elpa \ -I$(ELPA_DIR)/include/elpa_openmp-2017.05.003/modules LDFLAGS = $(FCFLAGS) -L$(ELPA_DIR) -static-intel LDFLAGS_C = $(FCFLAGS) -L$(ELPA_DIR) -static-intel -nofor_main LIBS = -L$(ELPA_DIR)/lib -lelpa_openmp \ $(MKL_DIR)/lib/intel64/libmkl_scalapack_lp64.a \ $(MKL_DIR)/lib/intel64/libfftw3xf_intel.a \ -Wl,--start-group $(MKL_DIR)/lib/intel64/libmkl_intel_lp64.a \ $(MKL_DIR)/lib/intel64/libmkl_sequential.a \ $(MKL_DIR)/lib/intel64/libmkl_core.a \ $(MKL_DIR)/lib/intel64/libmkl_blacs_intelmpi_lp64.a -Wl,--end-group \ -lpthread -lm -ldl \ $(LIBINT_DIR)/lib/libderiv.a $(LIBINT_DIR)/lib/libint.a -lstdc++ \ $(LIBXC_DIR)/lib/libxcf03.a $(LIBXC_DIR)/lib/libxc.a \ $(LIBXSMM_DIR)/lib/libxsmm.a $(LIBXSMM_DIR)/lib/libxsmmf.a # Required due to memory leak that occurs if high optimisations are used mp2_optimize_ri_basis.o: mp2_optimize_ri_basis.F ../../../tools/build_utils/fypp -n $< $*.F90 $(FC) -c $(FCFLAGS2) $< # $(MKL_DIR)/lib/intel64/libmkl_intel_thread.a In both cases I'm using Intel fortran compiler mpiifort of the same version (unless there I'm messing some detail) and these are the errors I get: mpiifort -qopenmp -c -D__MKL -D__FFTW3 -D__ELPA=201705 -D__LIBINT -D__LIBXC -D__parallel -D__SCALAPACK -D__BLACS -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__LIBXSMM -O2 -g -traceback -fpp -free -no-ipo -I/cluster/compiler/intel/mkl/include -I/cluster/compiler/intel/mkl/include/fftw -I/cluster/libraries/libint/intel/1.1.6/include -I/users/ar612/programs/intel/2017.4.056/libxc/4.3.3/include -I/cluster/libraries/libxsmm/intel/1.8.1/include -I/cluster/libraries/elpa/intel/2017.05.003/include/elpa_openmp-2017.05.003/elpa -I/cluster/libraries/elpa/intel/2017.05.003/include/elpa_openmp-2017.05.003/modules -D__COMPILE_ARCH="\"intel_mkl_blas_init_xsmm_xc_elpa\"" -D__COMPILE_DATE="\"Do 21. Feb 12:22:07 CET 2019\"" -D__COMPILE_HOST="\"<a href="http://titan1.hpc.uni-rostock.de" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Ftitan1.hpc.uni-rostock.de\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFuqBPL_vh9ldfS31OT2eHGxt5nGg';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Ftitan1.hpc.uni-rostock.de\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFuqBPL_vh9ldfS31OT2eHGxt5nGg';return true;">titan1.hpc.uni-rostock.de</a>\"" -D__COMPILE_REVISION="\"svn:18464\"" -D__DATA_DIR="\"/users/ar612/programs/intel/2017.4.056/cp2k/6.1.0/data\"" -D__SHORT_FILE__="\"common/bibliography.F\"" -I'/users/ar612/programs/intel/2017.4.056/cp2k/6.1.0/src/common/' bibliography.F90 /users/ar612/programs/intel/2017.4.056/cp2k/6.1.0/src/xc/xc_libxc_wrap.F(31): error #7013: This module file was not generated by any release of this compiler. [XC_F03_LIB_M] USE xc_f03_lib_m, ONLY: xc_f03_func_end, & -------^ /users/ar612/programs/intel/2017.4.056/cp2k/6.1.0/src/xc/xc_libxc_wrap.F(133): error #6406: Conflicting attributes or multiple declaration of name. [XC_F03_FUNC_INFO_T] TYPE(xc_f03_func_info_t), INTENT(IN) :: xc_info -----------^ /users/ar612/programs/intel/2017.4.056/cp2k/6.1.0/src/xc/xc_libxc_wrap.F(146): error #6406: Conflicting attributes or multiple declaration of name. [XC_F03_FUNC_REFERENCE_T] TYPE(xc_f03_func_reference_t) :: xc_ref -----------^ /users/ar612/programs/intel/2017.4.056/cp2k/6.1.0/src/xc/xc_libxc_wrap.F(280): error #6406: Conflicting attributes or multiple declaration of name. [XC_F03_FUNC_INFO_T] TYPE(xc_f03_func_info_t) :: xc_info -----------^ /users/ar612/programs/intel/2017.4.056/cp2k/6.1.0/src/xc/xc_libxc_wrap.F(281): error #6406: Conflicting attributes or multiple declaration of name. [XC_F03_FUNC_T] TYPE(xc_f03_func_t) :: xc_func -----------^ /users/ar612/programs/intel/2017.4.056/cp2k/6.1.0/src/xc/xc_libxc_wrap.F(321): error #6406: Conflicting attributes or multiple declaration of name. [XC_F03_FUNC_T] TYPE(xc_f03_func_t), INTENT(INOUT) :: xc_func -----------^ /users/ar612/programs/intel/2017.4.056/cp2k/6.1.0/src/xc/xc_libxc_wrap.F(322): error #6406: Conflicting attributes or multiple declaration of name. [XC_F03_FUNC_INFO_T] TYPE(xc_f03_func_info_t), INTENT(IN) :: xc_info -----------^ /users/ar612/programs/intel/2017.4.056/cp2k/6.1.0/src/xc/xc_libxc_wrap.F(31): error #6580: Name in only-list does not exist. [XC_F03_FUNC_END] USE xc_f03_lib_m, ONLY: xc_f03_func_end, & ---------------------------^ /users/ar612/programs/intel/2017.4.056/cp2k/6.1.0/src/xc/xc_libxc_wrap.F(32): error #6580: Name in only-list does not exist. [XC_F03_FUNC_INIT] xc_f03_func_init, & ------^ Any kind of suggestion will be welcome. Regards, Alejandro </div><div> </div><div> </div> El domingo, 8 de julio de 2018, 10:48:15 (UTC+2), <a>ela...@ucsd.edu</a> escribió:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hi Yingchun<div> </div><div>Thanks for the help! I tried that but it didn't seem to fix the error.. I did find the problem though! I think the issue was that I did not compile my libxc library with the same fortran compiler as CP2K. When I switched my libxc fortan compiler to mpifort and re-compiled libxc, the CP2K compilation worked!</div><div> Thanks,</div><div>Teri</div></div></blockquote></div></blockquote></div>