CP2K 4.1 compile error with libint (with intel 2016 update 3, libint 1.1.4, elpa 2016.05.004, and libxc 3.0.0)
jian... at gmail.com
jian... at gmail.com
Mon Jan 2 03:12:36 UTC 2017
Dear all,
When I compile CP2K with intel 2016 update 3, libint 1.1.4, elpa
2016.05.004, and libxc 3.0.0
There is a error.
##############################################
/public/software/cp2k/cp2k-4.1/lib/my-x86-64-intel-libxc-libint-elpa/popt/libcp2kmain.a(hfx_libint_interface.o):
In function `evaluate_deriv_eri':
/public/software/cp2k/cp2k-4.1/src/hfx_libint_interface.F:1253: undefined
reference to `hfx_contraction_methods_mp_contract_'
/public/software/cp2k/cp2k-4.1/src/hfx_libint_interface.F:1277: undefined
reference to `hfx_contraction_methods_mp_contract_'
/public/software/cp2k/cp2k-4.1/lib/my-x86-64-intel-libxc-libint-elpa/popt/libcp2kmain.a(hfx_libint_interface.o):
In function `evaluate_eri':
/public/software/cp2k/cp2k-4.1/src/hfx_libint_interface.F:1948: undefined
reference to `hfx_contraction_methods_mp_contract_'
/public/software/cp2k/cp2k-4.1/lib/my-x86-64-intel-libxc-libint-elpa/popt/libcp2kmain.a(hfx_libint_interface.o):
In function `evaluate_deriv_eri':
/public/software/cp2k/cp2k-4.1/src/hfx_libint_interface.F:1253: undefined
reference to `hfx_contraction_methods_mp_contract_'
/public/software/cp2k/cp2k-4.1/src/hfx_libint_interface.F:1277: undefined
reference to `hfx_contraction_methods_mp_contract_'
/public/software/cp2k/cp2k-4.1/lib/my-x86-64-intel-libxc-libint-elpa/popt/libcp2kmain.a(hfx_libint_interface.o):
In function `evaluate_eri':
/public/software/cp2k/cp2k-4.1/src/hfx_libint_interface.F:1948: undefined
reference to `hfx_contraction_methods_mp_contract_'
make[3]: ***
[/public/software/cp2k/cp2k-4.1/exe/my-x86-64-intel-libxc-libint-elpa/cp2k_shell.popt]
Error 1
make[3]: *** Waiting for unfinished jobs....
/public/software/cp2k/cp2k-4.1/lib/my-x86-64-intel-libxc-libint-elpa/popt/libcp2kmain.a(hfx_libint_interface.o):
In function `evaluate_deriv_eri':
/public/software/cp2k/cp2k-4.1/src/hfx_libint_interface.F:1253: undefined
reference to `hfx_contraction_methods_mp_contract_'
/public/software/cp2k/cp2k-4.1/src/hfx_libint_interface.F:1277: undefined
reference to `hfx_contraction_methods_mp_contract_'
/public/software/cp2k/cp2k-4.1/lib/my-x86-64-intel-libxc-libint-elpa/popt/libcp2kmain.a(hfx_libint_interface.o):
In function `evaluate_eri':
/public/software/cp2k/cp2k-4.1/src/hfx_libint_interface.F:1948: undefined
reference to `hfx_contraction_methods_mp_contract_'
make[3]: ***
[/public/software/cp2k/cp2k-4.1/exe/my-x86-64-intel-libxc-libint-elpa/libcp2k_unittest.popt]
Error 1
make[3]: ***
[/public/software/cp2k/cp2k-4.1/exe/my-x86-64-intel-libxc-libint-elpa/cp2k.popt]
Error 1
make[2]: *** [all] Error 2
make[1]: *** [popt] Error 2
make: *** [all] Error 2
##############################################
the arch file is
##########################################################
# MPI parallel build
# Compiler: Intel Fortran version 2016update3
# MPI: Intel MPI 2016update3
# Math library: Intel MKL version 2016update3 (including FFTW interface)
# ScaLAPACK: From Intel MKL 2016update3
# libint: 1.1.4
# libxc: 3.0
# elpa: 2016.05.004
CC = icc
CPP =
FC = mpiifort
LD = mpiifort
AR = ar -r
LIBXC_DIR = /public/software/cp2k/libxc/300
LIBINT_DIR = /public/software/cp2k/libint/114
ELPA_LIB = /public/software/cp2k/elpa/201605004/lib
ELPA_INC =
/public/software/cp2k/elpa/201605004/include/elpa-2016.05.004/modules
CPPFLAGS =
DFLAGS = -D__MKL -D__parallel -D__SCALAPACK -D__FFTW3 -D__LIBXC -D__ELPA3
\
-D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5
-D__MAX_CONTR=4 \
-I$(LIBXC_DIR)/include
CFLAGS = $(DFLAGS)
MKLROOT =
/public/software/intel2016/compilers_and_libraries_2016.3.210/linux/mkl
FCFLAGS = $(DFLAGS) -O2 -g -traceback -fpp -free \
-I$(MKLROOT)/include -I$(MKLROOT)/include/fftw -I${ELPA_INC}
-I$(LIBINT_DIR)/include
FCFLAGS2 = $(DFLAGS) -O0 -g -traceback -fpp -free \
-I$(MKLROOT)/include -I$(MKLROOT)/include/fftw -I${ELPA_INC}
-I$(LIBINT_DIR)/include
LDFLAGS = $(FCFLAGS) -static-intel
LDFLAGS_C = $(FCFLAGS) -static-intel -nofor_main
LIBS = $(MKLROOT)/lib/intel64/libmkl_scalapack_lp64.a \
-Wl,--start-group $(MKLROOT)/lib/intel64/libmkl_intel_lp64.a \
$(MKLROOT)/lib/intel64/libmkl_sequential.a \
$(MKLROOT)/lib/intel64/libmkl_core.a \
$(MKLROOT)/lib/intel64/libmkl_blacs_intelmpi_lp64.a
-Wl,--end-group \
-lpthread -lm \
-L$(LIBXC_DIR)/lib -lxcf90 -lxc \
-L$(ELPA_LIB) -lelpa \
$(LIBINT_DIR)/lib/libderiv.a $(LIBINT_DIR)/lib/libint.a -lstdc++
# Required due to memory leak that occurs if high optimisations are used
mp2_optimize_ri_basis.o: mp2_optimize_ri_basis.F
$(FC) -c $(FCFLAGS2) $<
##########################################################
Could you give me some advice?
Thanks!
zj.
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