<div dir="ltr">Hi everybody,<div><br></div><div>I'm having a bit of trouble installing cp2k 6.1 with libxc 4.2.3., but with a different error from the earlier post about a similar issue <a href="https://groups.google.com/forum/#!topic/cp2k/xjdw02dhUoo">https://groups.google.com/forum/#!topic/cp2k/xjdw02dhUoo</a>. I'm attempting to install this on a cluster (comet at sdsc), with an error message listed below. <span style="font-size:small;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline">I think I followed the instructions regarding libxc 4+ in the readme correctly, but I probably have made a mistake.. I've also tried compiling with both mpif90 and mpifort (and gfortran), but no luck with either.. Does anybody have any advice on how to proceed?</span></div><div>(my arch file is listed below the error message)</div><div><br></div><div>#############################################################################################################################################</div><div><br></div><div><div>/home/elambros/software/cp2k-6.1/cp2k/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]</div><div> USE xc_f03_lib_m, ONLY: xc_f03_func_end, &</div><div>-------^</div><div>/home/elambros/software/cp2k-6.1/cp2k/src/xc/xc_libxc_wrap.F(133): error #6406: Conflicting attributes or multiple declaration of name. [XC_F03_FUNC_INFO_T]</div><div> TYPE(xc_f03_func_info_t), INTENT(IN) :: xc_info</div><div>-----------^</div><div>/home/elambros/software/cp2k-6.1/cp2k/src/xc/xc_libxc_wrap.F(146): error #6406: Conflicting attributes or multiple declaration of name. [XC_F03_FUNC_REFERENCE_T]</div><div> TYPE(xc_f03_func_reference_t) :: xc_ref</div><div>-----------^</div><div>/home/elambros/software/cp2k-6.1/cp2k/src/xc/xc_libxc_wrap.F(280): error #6406: Conflicting attributes or multiple declaration of name. [XC_F03_FUNC_INFO_T]</div><div> TYPE(xc_f03_func_info_t) :: xc_info</div><div>-----------^</div><div>/home/elambros/software/cp2k-6.1/cp2k/src/xc/xc_libxc_wrap.F(281): error #6406: Conflicting attributes or multiple declaration of name. [XC_F03_FUNC_T]</div><div> TYPE(xc_f03_func_t) :: xc_func</div><div>-----------^</div><div>/home/elambros/software/cp2k-6.1/cp2k/src/xc/xc_libxc_wrap.F(321): error #6406: Conflicting attributes or multiple declaration of name. [XC_F03_FUNC_T]</div><div> TYPE(xc_f03_func_t), INTENT(INOUT) :: xc_func</div><div>-----------^</div><div>/home/elambros/software/cp2k-6.1/cp2k/src/xc/xc_libxc_wrap.F(322): error #6406: Conflicting attributes or multiple declaration of name. [XC_F03_FUNC_INFO_T]</div><div> TYPE(xc_f03_func_info_t), INTENT(IN) :: xc_info</div><div>-----------^</div><div>/home/elambros/software/cp2k-6.1/cp2k/src/xc/xc_libxc_wrap.F(31): error #6580: Name in only-list does not exist. [XC_F03_FUNC_END]</div><div> USE xc_f03_lib_m, ONLY: xc_f03_func_end, &</div><div>---------------------------^</div><div>/home/elambros/software/cp2k-6.1/cp2k/src/xc/xc_libxc_wrap.F(32): error #6580: Name in only-list does not exist. [XC_F03_FUNC_INIT]</div><div> xc_f03_func_init, &</div><div>------^</div><div>/home/elambros/software/cp2k-6.1/cp2k/src/xc/xc_libxc_wrap.F(33): error #6580: Name in only-list does not exist. [XC_F03_FUNC_SET_EXT_PARAMS]</div><div> xc_f03_func_set_ext_params, &</div><div>------^</div><div>/home/elambros/software/cp2k-6.1/cp2k/src/xc/xc_libxc_wrap.F(34): error #6580: Name in only-list does not exist. [XC_F03_FUNCTIONAL_GET_NUMBER]</div><div> xc_f03_functional_get_number, &</div><div>------^</div><div>/home/elambros/software/cp2k-6.1/cp2k/src/xc/xc_libxc_wrap.F(36): error #6580: Name in only-list does not exist. [XC_F03_GGA_EXC]</div><div> xc_f03_gga_exc, &</div><div>------^</div><div>/home/elambros/software/cp2k-6.1/cp2k/src/xc/xc_libxc_wrap.F(37): error #6580: Name in only-list does not exist. [XC_F03_GGA_EXC_VXC]</div><div> xc_f03_gga_exc_vxc, &</div><div>------^</div><div>/home/elambros/software/cp2k-6.1/cp2k/src/xc/xc_libxc_wrap.F(38): error #6580: Name in only-list does not exist. [XC_F03_GGA_FXC]</div><div> xc_f03_gga_fxc, &</div><div>------^</div><div>/home/elambros/software/cp2k-6.1/cp2k/src/xc/xc_libxc_wrap.F(39): error #6580: Name in only-list does not exist. [XC_F03_GGA_VXC]</div><div> xc_f03_gga_vxc, &</div><div>------^</div><div>/home/elambros/software/cp2k-6.1/cp2k/src/xc/xc_libxc_wrap.F(41): error #6580: Name in only-list does not exist. [XC_F03_FUNC_GET_INFO]</div><div> xc_f03_func_get_info, &</div><div>------^</div><div>/home/elambros/software/cp2k-6.1/cp2k/src/xc/xc_libxc_wrap.F(42): error #6580: Name in only-list does not exist. [XC_F03_FUNC_INFO_GET_FAMILY]</div><div> xc_f03_func_info_get_family, &</div><div>------^</div><div>/home/elambros/software/cp2k-6.1/cp2k/src/xc/xc_libxc_wrap.F(43): error #6580: Name in only-list does not exist. [XC_F03_FUNC_INFO_GET_KIND]</div><div> xc_f03_func_info_get_kind, &</div><div>------^</div><div>/home/elambros/software/cp2k-6.1/cp2k/src/xc/xc_libxc_wrap.F(44): error #6580: Name in only-list does not exist. [XC_F03_FUNC_INFO_GET_NAME]</div><div> xc_f03_func_info_get_name, &</div><div>------^</div><div>/home/elambros/software/cp2k-6.1/cp2k/src/xc/xc_libxc_wrap.F(45): error #6580: Name in only-list does not exist. [XC_F03_FUNC_INFO_GET_REFERENCES]</div><div> xc_f03_func_info_get_references, &</div><div>------^</div><div>/home/elambros/software/cp2k-6.1/cp2k/src/xc/xc_libxc_wrap.F(46): error #6580: Name in only-list does not exist. [XC_F03_FUNC_INFO_GET_FLAGS]</div><div> xc_f03_func_info_get_flags, &</div><div>------^</div><div>/home/elambros/software/cp2k-6.1/cp2k/src/xc/xc_libxc_wrap.F(47): error #6580: Name in only-list does not exist. [XC_F03_FUNC_INFO_GET_N_EXT_PARAMS]</div><div> xc_f03_func_info_get_n_ext_params, &</div><div>------^</div><div>/home/elambros/software/cp2k-6.1/cp2k/src/xc/xc_libxc_wrap.F(48): error #6580: Name in only-list does not exist. [XC_F03_FUNC_INFO_GET_EXT_PARAMS_DESCRIPTION]</div><div> xc_f03_func_info_get_ext_params_description, &</div><div>------^</div><div>/home/elambros/software/cp2k-6.1/cp2k/src/xc/xc_libxc_wrap.F(50): error #6580: Name in only-list does not exist. [XC_F03_FUNC_REFERENCE_GET_REF]</div><div> xc_f03_func_reference_get_ref, &</div><div>------^</div><div>/home/elambros/software/cp2k-6.1/cp2k/src/xc/xc_libxc_wrap.F(51): error #6580: Name in only-list does not exist. [XC_F03_FUNC_REFERENCE_GET_DOI]</div><div> xc_f03_func_reference_get_doi, &</div><div>------^</div><div>/home/elambros/software/cp2k-6.1/cp2k/src/xc/xc_libxc_wrap.F(53): error #6580: Name in only-list does not exist. [XC_F03_LDA]</div><div> xc_f03_lda, &</div><div>------^</div><div>/home/elambros/software/cp2k-6.1/cp2k/src/xc/xc_libxc_wrap.F(54): error #6580: Name in only-list does not exist. [XC_F03_LDA_EXC]</div><div> xc_f03_lda_exc, &</div><div>------^</div><div>/home/elambros/software/cp2k-6.1/cp2k/src/xc/xc_libxc_wrap.F(55): error #6580: Name in only-list does not exist. [XC_F03_LDA_EXC_VXC]</div><div> xc_f03_lda_exc_vxc, &</div><div>------^</div><div>/home/elambros/software/cp2k-6.1/cp2k/src/xc/xc_libxc_wrap.F(56): error #6580: Name in only-list does not exist. [XC_F03_LDA_FXC]</div><div> xc_f03_lda_fxc, &</div><div>------^</div><div>/home/elambros/software/cp2k-6.1/cp2k/src/xc/xc_libxc_wrap.F(57): error #6580: Name in only-list does not exist. [XC_F03_LDA_KXC]</div><div> xc_f03_lda_kxc, &</div><div>------^</div><div>/tmp/ifortDCSFmh.i90(407): catastrophic error: Too many errors, exiting</div></div><div>compilation aborted for xc_libxc_wrap.F90 (code 1)<br></div><div><br></div><div><br></div><div>############################################################################################################################################################</div><div><br></div><div><br></div><div>My arch was modified from the Linux-x86-64-gfortran.popt template included in the arch directory: </div><div><br></div><div><br></div><div><div>CC = gcc</div><div>CPP =</div><div>FC = mpif90</div><div>LD = mpif90</div><div>AR = ar -r</div><div><br></div><div><br></div><div>MPI_INC = $(GCC_DIR)/home/elambros/software/mpich-3.2.1/install_dir/include</div><div>MPI_LIB = $(GCC_DIR)/home/elambros/software/mpich-3.2.1/install_dir/lib</div><div>FFTW_INC = $(GCC_DIR)/opt/fftw/3.3.4/gnu/mvapich2_ib/include</div><div>FFTW_LIB = $(GCC_DIR)/opt/fftw/3.3.4/gnu/mvapich2_ib/lib</div><div>LIBINT_INC = $(GCC_DIR)/home/elambros/software/libint-1.1.4/objects/include</div><div>LIBINT_LIB = $(GCC_DIR)/home/elambros/software/libint-1.1.4/objects/lib</div><div>LIBXC_INC = $(GCC_DIR)/home/elambros/software/libxc-4.2.3/include</div><div>LIBXC_LIB = $(GCC_DIR)/home/elambros/software/libxc-4.2.3/lib</div><div>LIBXC_DIR = $(GCC_DIR)/home/elambros/software/libxc-4.2.3</div><div><br></div><div><br></div><div><br></div><div>DFLAGS = -D__F2008 -D__FFTW3 -D__LIBINT -D__MPI_VERSION=3\</div><div> -D__LIBINT_MAX_AM=7 -D__LIBDERIV_MAX_AM1=6 -D__MAX_CONTR=4\</div><div> -D__parallel -D__SCALAPACK -D__LIBXC</div><div>CPPFLAGS =</div><div>FCFLAGS = $(DFLAGS) -O2 -ffast-math -ffree-form -ffree-line-length-none\</div><div> -ftree-vectorize -funroll-loops -mtune=native -std=f2008\</div><div> -I$(FFTW_INC) -I$(LIBINT_INC) -I$(LIBXC_INC)</div><div><br></div><div><br></div><div>LDFLAGS = $(FCFLAGS) -L$(LIBINT_LIB) -L$(LIBXC_LIB) -static -c</div><div><br></div><div>LIBS = -L$(LIBXC_LIB) -lxcf03 -lxc</div><div>LIBS += $(GCC_DIR)/opt/scalapack/gnu/mvapich2_ib/lib/libscalapack.a\</div><div> $(GCC_DIR)/opt/lapack/gnu/lib/liblapack.a\</div><div> $(GCC_DIR)/opt/lapack/gnu/lib/libblas.a\</div><div> $(FFTW_LIB)/libfftw3.a\</div><div> $(LIBXC_LIB)/libxcf03.a\</div><div> $(LIBINT_LIB)/libderiv.a\</div><div> $(LIBINT_LIB)/libint.a\</div><div> -ldl</div></div><div>###########################################################################################</div><div><br></div><div><br></div><div><br></div><div><br></div><div>Thanks,<br>Teri</div><div><br></div><div><br></div><div><br></div></div>