<div dir="ltr">Dear all,<div>When I compile CP2K with intel 2016 update 3, libint 1.1.4, elpa 2016.05.004, and libxc 3.0.0</div><div>There is a error.</div><div>##############################<wbr>################</div><div><div>/public/software/cp2k/cp2k-4.<wbr>1/lib/my-x86-64-intel-libxc-<wbr>libint-elpa/popt/libcp2kmain.<wbr>a(hfx_libint_interface.o): In function `evaluate_deriv_eri':</div><div>/public/software/cp2k/cp2k-4.<wbr>1/src/hfx_libint_interface.F:<wbr>1253: undefined reference to `hfx_contraction_methods_mp_<wbr>contract_'</div><div>/public/software/cp2k/cp2k-4.<wbr>1/src/hfx_libint_interface.F:<wbr>1277: undefined reference to `hfx_contraction_methods_mp_<wbr>contract_'</div><div>/public/software/cp2k/cp2k-4.<wbr>1/lib/my-x86-64-intel-libxc-<wbr>libint-elpa/popt/libcp2kmain.<wbr>a(hfx_libint_interface.o): In function `evaluate_eri':</div><div>/public/software/cp2k/cp2k-4.<wbr>1/src/hfx_libint_interface.F:<wbr>1948: undefined reference to `hfx_contraction_methods_mp_<wbr>contract_'</div><div>/public/software/cp2k/cp2k-4.<wbr>1/lib/my-x86-64-intel-libxc-<wbr>libint-elpa/popt/libcp2kmain.<wbr>a(hfx_libint_interface.o): In function `evaluate_deriv_eri':</div><div>/public/software/cp2k/cp2k-4.<wbr>1/src/hfx_libint_interface.F:<wbr>1253: undefined reference to `hfx_contraction_methods_mp_<wbr>contract_'</div><div>/public/software/cp2k/cp2k-4.<wbr>1/src/hfx_libint_interface.F:<wbr>1277: undefined reference to `hfx_contraction_methods_mp_<wbr>contract_'</div><div>/public/software/cp2k/cp2k-4.<wbr>1/lib/my-x86-64-intel-libxc-<wbr>libint-elpa/popt/libcp2kmain.<wbr>a(hfx_libint_interface.o): In function `evaluate_eri':</div><div>/public/software/cp2k/cp2k-4.<wbr>1/src/hfx_libint_interface.F:<wbr>1948: undefined reference to `hfx_contraction_methods_mp_<wbr>contract_'</div><div>make[3]: *** [/public/software/cp2k/cp2k-4.<wbr>1/exe/my-x86-64-intel-libxc-<wbr>libint-elpa/cp2k_shell.popt] Error 1</div><div>make[3]: *** Waiting for unfinished jobs....</div><div>/public/software/cp2k/cp2k-4.<wbr>1/lib/my-x86-64-intel-libxc-<wbr>libint-elpa/popt/libcp2kmain.<wbr>a(hfx_libint_interface.o): In function `evaluate_deriv_eri':</div><div>/public/software/cp2k/cp2k-4.<wbr>1/src/hfx_libint_interface.F:<wbr>1253: undefined reference to `hfx_contraction_methods_mp_<wbr>contract_'</div><div>/public/software/cp2k/cp2k-4.<wbr>1/src/hfx_libint_interface.F:<wbr>1277: undefined reference to `hfx_contraction_methods_mp_<wbr>contract_'</div><div>/public/software/cp2k/cp2k-4.<wbr>1/lib/my-x86-64-intel-libxc-<wbr>libint-elpa/popt/libcp2kmain.<wbr>a(hfx_libint_interface.o): In function `evaluate_eri':</div><div>/public/software/cp2k/cp2k-4.<wbr>1/src/hfx_libint_interface.F:<wbr>1948: undefined reference to `hfx_contraction_methods_mp_<wbr>contract_'</div><div>make[3]: *** [/public/software/cp2k/cp2k-4.<wbr>1/exe/my-x86-64-intel-libxc-<wbr>libint-elpa/libcp2k_unittest.<wbr>popt] Error 1</div><div>make[3]: *** [/public/software/cp2k/cp2k-4.<wbr>1/exe/my-x86-64-intel-libxc-<wbr>libint-elpa/cp2k.popt] Error 1</div><div>make[2]: *** [all] Error 2</div><div>make[1]: *** [popt] Error 2</div><div>make: *** [all] Error 2</div></div><div>##############################<wbr>################<br></div><div><br></div><div>the arch file is </div><div>##############################<wbr>############################</div><div><div># MPI parallel build </div><div># Compiler: Intel Fortran version 2016update3</div><div># MPI: Intel MPI 2016update3</div><div># Math library: Intel MKL version 2016update3 (including FFTW interface)</div><div># ScaLAPACK: From Intel MKL 2016update3</div><div># libint: 1.1.4</div><div># libxc: 3.0</div><div># elpa: 2016.05.004</div><div>CC       = icc</div><div>CPP      =</div><div>FC       = mpiifort</div><div>LD       = mpiifort</div><div>AR       = ar -r</div><div><br></div><div>LIBXC_DIR = /public/software/cp2k/libxc/<wbr>300</div><div>LIBINT_DIR = /public/software/cp2k/libint/<wbr>114</div><div>ELPA_LIB = /public/software/cp2k/elpa/<wbr>201605004/lib</div><div>ELPA_INC = /public/software/cp2k/elpa/<wbr>201605004/include/elpa-2016.<wbr>05.004/modules</div><div><br></div><div>CPPFLAGS =</div><div>DFLAGS   = -D__MKL -D__parallel -D__SCALAPACK -D__FFTW3 -D__LIBXC -D__ELPA3 \</div><div>           -D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__MAX_CONTR=4 \</div><div>           -I$(LIBXC_DIR)/include</div><div>CFLAGS   = $(DFLAGS)</div><div>MKLROOT = /public/software/intel2016/<wbr>compilers_and_libraries_2016.<wbr>3.210/linux/mkl</div><div>FCFLAGS  = $(DFLAGS) -O2 -g -traceback -fpp -free \</div><div>           -I$(MKLROOT)/include -I$(MKLROOT)/include/fftw -I${ELPA_INC} -I$(LIBINT_DIR)/include</div><div>FCFLAGS2  = $(DFLAGS) -O0 -g -traceback -fpp -free \</div><div>           -I$(MKLROOT)/include -I$(MKLROOT)/include/fftw -I${ELPA_INC} -I$(LIBINT_DIR)/include</div><div>LDFLAGS  = $(FCFLAGS) -static-intel</div><div>LDFLAGS_C = $(FCFLAGS) -static-intel -nofor_main</div><div>LIBS     = $(MKLROOT)/lib/intel64/libmkl_<wbr>scalapack_lp64.a \</div><div>         -Wl,--start-group  $(MKLROOT)/lib/intel64/<wbr>libmkl_intel_lp64.a \</div><div>         $(MKLROOT)/lib/intel64/<wbr>libmkl_sequential.a \</div><div>         $(MKLROOT)/lib/intel64/<wbr>libmkl_core.a \</div><div>         $(MKLROOT)/lib/intel64/<wbr>libmkl_blacs_intelmpi_lp64.a -Wl,--end-group \</div><div>         -lpthread -lm \</div><div>         -L$(LIBXC_DIR)/lib -lxcf90 -lxc \</div><div>         -L$(ELPA_LIB) -lelpa \</div><div>         $(LIBINT_DIR)/lib/libderiv.a $(LIBINT_DIR)/lib/libint.a -lstdc++</div><div><br></div><div># Required due to memory leak that occurs if high optimisations are used</div><div>mp2_optimize_ri_basis.o: mp2_optimize_ri_basis.F</div><div>        $(FC) -c $(FCFLAGS2) $<</div></div><div>##############################<wbr>############################<br></div><div><br></div><div>Could you give me some advice?</div><div>Thanks!</div><div>zj.</div></div>