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 04:12:36 CET 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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