[CP2K-user] CP2K 6.1 compile with libxc 4.2.3
ar26... at gmail.com
ar26... at gmail.com
Thu Feb 21 11:40:26 UTC 2019
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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