[CP2K-user] CP2K 6.1 compile with libxc 4.2.3
ar26... at gmail.com
ar26... at gmail.com
Thu Feb 21 15:25:08 UTC 2019
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.
El jueves, 21 de febrero de 2019, 12:40:26 (UTC+1), ar2... at gmail.com
escribió:
>
>
> 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="\"
> titan1.hpc.uni-rostock.de\"" -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
>
>
>
> El domingo, 8 de julio de 2018, 10:48:15 (UTC+2), ela... at ucsd.edu
> escribió:
>>
>> Hi Yingchun
>>
>> 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!
>>
>> Thanks,
>> Teri
>>
>
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