CP2K 6.1 compile with libxc 4.2.3

Eleftherios Lambros elam... at ucsd.edu
Sat Jul 7 09:59:53 UTC 2018
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Hi everybody,

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
https://groups.google.com/forum/#!topic/cp2k/xjdw02dhUoo. I'm attempting to
install this on a cluster (comet at sdsc), with an error message listed
below. 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?
(my arch file is listed below the error message)

#############################################################################################################################################

/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]
   USE xc_f03_lib_m, ONLY: xc_f03_func_end, &
-------^
/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]
      TYPE(xc_f03_func_info_t), INTENT(IN)               :: xc_info
-----------^
/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]
      TYPE(xc_f03_func_reference_t)                      :: xc_ref
-----------^
/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]
      TYPE(xc_f03_func_info_t)                           :: xc_info
-----------^
/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]
      TYPE(xc_f03_func_t)                                :: xc_func
-----------^
/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]
      TYPE(xc_f03_func_t), INTENT(INOUT)                 :: xc_func
-----------^
/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]
      TYPE(xc_f03_func_info_t), INTENT(IN)               :: xc_info
-----------^
/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]
   USE xc_f03_lib_m, ONLY: xc_f03_func_end, &
---------------------------^
/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]
      xc_f03_func_init, &
------^
/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]
      xc_f03_func_set_ext_params, &
------^
/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]
      xc_f03_functional_get_number, &
------^
/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]
      xc_f03_gga_exc, &
------^
/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]
      xc_f03_gga_exc_vxc, &
------^
/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]
      xc_f03_gga_fxc, &
------^
/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]
      xc_f03_gga_vxc, &
------^
/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]
      xc_f03_func_get_info, &
------^
/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]
      xc_f03_func_info_get_family, &
------^
/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]
      xc_f03_func_info_get_kind, &
------^
/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]
      xc_f03_func_info_get_name, &
------^
/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]
      xc_f03_func_info_get_references, &
------^
/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]
      xc_f03_func_info_get_flags, &
------^
/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]
      xc_f03_func_info_get_n_ext_params, &
------^
/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]
      xc_f03_func_info_get_ext_params_description, &
------^
/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]
      xc_f03_func_reference_get_ref, &
------^
/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]
      xc_f03_func_reference_get_doi, &
------^
/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]
      xc_f03_lda, &
------^
/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]
      xc_f03_lda_exc, &
------^
/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]
      xc_f03_lda_exc_vxc, &
------^
/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]
      xc_f03_lda_fxc, &
------^
/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]
      xc_f03_lda_kxc, &
------^
/tmp/ifortDCSFmh.i90(407): catastrophic error: Too many errors, exiting
compilation aborted for xc_libxc_wrap.F90 (code 1)


############################################################################################################################################################


My arch  was modified from the Linux-x86-64-gfortran.popt template included
in the arch directory:


CC          = gcc
CPP         =
FC          = mpif90
LD          = mpif90
AR          = ar -r


MPI_INC    =
$(GCC_DIR)/home/elambros/software/mpich-3.2.1/install_dir/include
MPI_LIB    = $(GCC_DIR)/home/elambros/software/mpich-3.2.1/install_dir/lib
FFTW_INC   = $(GCC_DIR)/opt/fftw/3.3.4/gnu/mvapich2_ib/include
FFTW_LIB   = $(GCC_DIR)/opt/fftw/3.3.4/gnu/mvapich2_ib/lib
LIBINT_INC = $(GCC_DIR)/home/elambros/software/libint-1.1.4/objects/include
LIBINT_LIB = $(GCC_DIR)/home/elambros/software/libint-1.1.4/objects/lib
LIBXC_INC  = $(GCC_DIR)/home/elambros/software/libxc-4.2.3/include
LIBXC_LIB  = $(GCC_DIR)/home/elambros/software/libxc-4.2.3/lib
LIBXC_DIR  = $(GCC_DIR)/home/elambros/software/libxc-4.2.3



DFLAGS      = -D__F2008 -D__FFTW3 -D__LIBINT -D__MPI_VERSION=3\
              -D__LIBINT_MAX_AM=7 -D__LIBDERIV_MAX_AM1=6 -D__MAX_CONTR=4\
              -D__parallel -D__SCALAPACK -D__LIBXC
CPPFLAGS    =
FCFLAGS     = $(DFLAGS) -O2 -ffast-math -ffree-form -ffree-line-length-none\
              -ftree-vectorize -funroll-loops -mtune=native -std=f2008\
              -I$(FFTW_INC) -I$(LIBINT_INC) -I$(LIBXC_INC)


LDFLAGS     = $(FCFLAGS) -L$(LIBINT_LIB) -L$(LIBXC_LIB) -static -c

LIBS        = -L$(LIBXC_LIB) -lxcf03 -lxc
LIBS        += $(GCC_DIR)/opt/scalapack/gnu/mvapich2_ib/lib/libscalapack.a\
              $(GCC_DIR)/opt/lapack/gnu/lib/liblapack.a\
              $(GCC_DIR)/opt/lapack/gnu/lib/libblas.a\
              $(FFTW_LIB)/libfftw3.a\
              $(LIBXC_LIB)/libxcf03.a\
              $(LIBINT_LIB)/libderiv.a\
              $(LIBINT_LIB)/libint.a\
              -ldl
###########################################################################################




Thanks,
Teri
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