<div dir="ltr">Hi All,<br><br>I have trying to compile CP2K with intel MKL 2016, LIBINIT 1.1.4, LIBXC 3.0, FFTW 3.3.4 and ELPA 2016.05.03 but I am getting the below errors:<br>/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/lib/Linux-x86-64-intel-host/popt/libcp2kmain.a(hfx_libint_wrapper.o): In function `hfx_libint_wrapper_mp_terminate_libint_':<br>/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/src/hfx_libint_wrapper.F:181: undefined reference to `free_libint'<br>/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/lib/Linux-x86-64-intel-host/popt/libcp2kmain.a(hfx_libint_wrapper.o): In function `hfx_libint_wrapper_mp_terminate_libderiv_':<br>/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/src/hfx_libint_wrapper.F:191: undefined reference to `free_libderiv'<br>/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/lib/Linux-x86-64-intel-host/popt/libcp2kmain.a(hfx_libint_wrapper.o): In function `hfx_libint_wrapper_mp_initialize_libderiv_':<br>/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/src/hfx_libint_wrapper.F:160: undefined reference to `init_libderiv_base'<br>/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/src/hfx_libint_wrapper.F:164: undefined reference to `libderiv1_storage_required'<br>/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/src/hfx_libint_wrapper.F:169: undefined reference to `init_libderiv1'<br>/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/lib/Linux-x86-64-intel-host/popt/libcp2kmain.a(hfx_libint_wrapper.o): In function `hfx_libint_wrapper_mp_initialize_libint_':<br>/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/src/hfx_libint_wrapper.F:128: undefined reference to `init_libint_base'<br>/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/src/hfx_libint_wrapper.F:132: undefined reference to `libint_storage_required'<br>/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/src/hfx_libint_wrapper.F:136: undefined reference to `init_libint'<br>/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/lib/Linux-x86-64-intel-host/popt/libcp2kfm.a(cp_fm_diag.o): In function `cp_fm_diag_mp_cp_fm_power_':<br>/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/src/fm/cp_fm_diag.F:971: undefined reference to `elpa2_mp_solve_evp_real_2stage_'<br>/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/lib/Linux-x86-64-intel-host/popt/libcp2kfm.a(cp_fm_diag.o): In function `cp_fm_diag_mp_cp_fm_elpa_':<br>/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/src/fm/cp_fm_diag.F:971: undefined reference to `elpa2_mp_solve_evp_real_2stage_'<br>/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/lib/Linux-x86-64-intel-host/popt/libcp2kmain.a(hfx_libint_wrapper.o): In function `hfx_libint_wrapper_mp_terminate_libint_':<br>/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/src/hfx_libint_wrapper.F:181: undefined reference to `free_libint'<br>/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/lib/Linux-x86-64-intel-host/popt/libcp2kmain.a(hfx_libint_wrapper.o): In function `hfx_libint_wrapper_mp_terminate_libderiv_':<br>/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/src/hfx_libint_wrapper.F:191: undefined reference to `free_libderiv'<br>/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/lib/Linux-x86-64-intel-host/popt/libcp2kmain.a(hfx_libint_wrapper.o): In function `hfx_libint_wrapper_mp_initialize_libderiv_':<br>/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/src/hfx_libint_wrapper.F:160: undefined reference to `init_libderiv_base'<br>/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/src/hfx_libint_wrapper.F:164: undefined reference to `libderiv1_storage_required'<br>/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/src/hfx_libint_wrapper.F:169: undefined reference to `init_libderiv1'<br>/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/lib/Linux-x86-64-intel-host/popt/libcp2kmain.a(hfx_libint_wrapper.o): In function `hfx_libint_wrapper_mp_initialize_libint_':<br>/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/src/hfx_libint_wrapper.F:128: undefined reference to `init_libint_base'<br>/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/src/hfx_libint_wrapper.F:132: undefined reference to `libint_storage_required'<br>/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/src/hfx_libint_wrapper.F:136: undefined reference to `init_libint'<br>/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/lib/Linux-x86-64-intel-host/popt/libcp2kmain.a(hfx_libint_wrapper.o): In function `hfx_libint_wrapper_mp_terminate_libint_':<br>/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/src/hfx_libint_wrapper.F:181: undefined reference to `free_libint'<br>/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/lib/Linux-x86-64-intel-host/popt/libcp2kmain.a(hfx_libint_wrapper.o): In function `hfx_libint_wrapper_mp_terminate_libderiv_':<br>/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/src/hfx_libint_wrapper.F:191: undefined reference to `free_libderiv'<br>/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/lib/Linux-x86-64-intel-host/popt/libcp2kmain.a(hfx_libint_wrapper.o): In function `hfx_libint_wrapper_mp_initialize_libderiv_':<br>/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/src/hfx_libint_wrapper.F:160: undefined reference to `init_libderiv_base'<br>/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/src/hfx_libint_wrapper.F:164: undefined reference to `libderiv1_storage_required'<br>/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/src/hfx_libint_wrapper.F:169: undefined reference to `init_libderiv1'<br>/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/lib/Linux-x86-64-intel-host/popt/libcp2kmain.a(hfx_libint_wrapper.o): In function `hfx_libint_wrapper_mp_initialize_libint_':<br>/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/src/hfx_libint_wrapper.F:128: undefined reference to `init_libint_base'<br>/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/src/hfx_libint_wrapper.F:132: undefined reference to `libint_storage_required'<br>/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/src/hfx_libint_wrapper.F:136: undefined reference to `init_libint'<br>make[3]: *** [/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/exe/Linux-x86-64-intel-host/cp2k_shell.popt] Error 1<br>make[3]: *** Waiting for unfinished jobs....<br>/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/lib/Linux-x86-64-intel-host/popt/libcp2kfm.a(cp_fm_diag.o): In function `cp_fm_diag_mp_cp_fm_power_':<br>/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/src/fm/cp_fm_diag.F:971: undefined reference to `elpa2_mp_solve_evp_real_2stage_'<br>/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/lib/Linux-x86-64-intel-host/popt/libcp2kfm.a(cp_fm_diag.o): In function `cp_fm_diag_mp_cp_fm_elpa_':<br>/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/src/fm/cp_fm_diag.F:971: undefined reference to `elpa2_mp_solve_evp_real_2stage_'<br>/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/lib/Linux-x86-64-intel-host/popt/libcp2kfm.a(cp_fm_diag.o): In function `cp_fm_diag_mp_cp_fm_power_':<br>/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/src/fm/cp_fm_diag.F:971: undefined reference to `elpa2_mp_solve_evp_real_2stage_'<br>/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/lib/Linux-x86-64-intel-host/popt/libcp2kfm.a(cp_fm_diag.o): In function `cp_fm_diag_mp_cp_fm_elpa_':<br>/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/src/fm/cp_fm_diag.F:971: undefined reference to `elpa2_mp_solve_evp_real_2stage_'<br>make[3]: *** [/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/exe/Linux-x86-64-intel-host/cp2k.popt] Error 1<br>make[3]: *** [/home/aniruddha.dive/CP2K/CP2K_INTEL/cp2k-4.1/exe/Linux-x86-64-intel-host/libcp2k_unittest.popt] Error 1<br><br>Here is my .popt arch file:<br>CC       = icc<br>CPP      =<br>FC       = mpiifort<br>LD       = mpiifort<br>AR       = ar -r<br><br>LIBXC_DIR = /home/aniruddha.dive/CP2K/LIBXC/install<br>LIBINT_DIR = /opt/apps/libint/1.1.4_2017-1-4<br>ELPA_LIB = /opt/apps/elpa/2016.05.003/lib<br>ELPA_INC = /opt/apps/elpa/2016.05.003/include/elpa_openmp-2016.05.003<br><br>CPPFLAGS =<br>DFLAGS   = -D__MKL -D__parallel -D__SCALAPACK -D__FFTW3 -D__LIBXC -D__ELPA3 \<br>           -D__LIBINT \<br>           -I$(LIBXC_DIR)/include<br>CFLAGS   = $(DFLAGS)<br>MKLROOT = /opt/apps/intel/xe_2016_update3/compilers_and_libraries_2016.3.210/linux/mkl<br>FCFLAGS  = $(DFLAGS) -O2 -g -traceback -fpp -free \<br>           -I$(MKLROOT)/include -I$(MKLROOT)/include/fftw -I$(ELPA_INC)/modules -I$(ELPA_INC)/elpa<br>FCFLAGS2 = $(DFLAGS) -O0 -g -traceback -fpp -free \<br>           -I$(MKLROOT)/include -I$(MKLROOT)/include/fftw -I$(ELPA_INC)/modules -I$(ELPA_INC)/elpa<br>LDFLAGS  = $(FCFLAGS) -static-intel<br>LDFLAGS_C = $(FCFLAGS) -static-intel -nofor_main<br>LIBS    += $(MKLROOT)/lib/intel64/libmkl_scalapack_lp64.a \<br>         -Wl,--start-group  $(MKLROOT)/lib/intel64/libmkl_intel_lp64.a \<br>         $(MKLROOT)/lib/intel64/libmkl_sequential.a \<br>         $(MKLROOT)/lib/intel64/libmkl_core.a \<br>         $(MKLROOT)/lib/intel64/libmkl_blacs_intelmpi_lp64.a -Wl,--end-group \<br>         -lpthread -lm \<br>         -L$(LIBXC_DIR)/lib -lxcf90 -lxc \<br>         -L$(LIBINT_DIR)/lib/libderiv.a -L$(LIBINT_DIR)/lib/libint.a -lstdc++ \<br>         -L/opt/apps/elpa/2016.05.003/lib/libelpa_openmp.la -L/opt/apps/elpa/2016.05.003/lib/libelpa_openmp.a \<br>         -L/opt/apps/elpa/2016.05.003/lib/libelpa_openmp.so -L/opt/apps/elpa/2016.05.003/lib/libelpa_openmp.so.4 -L/opt/apps/elpa/2016.05.003/lib/libelpa_openmp.so.4.2.0<br><br># Required due to memory leak that occurs if high optimisations are used<br>mp2_optimize_ri_basis.o: mp2_optimize_ri_basis.F<br>         $(FC) -c $(FCFLAGS2) $<<br><br>hfx_contraction_methods.o: hfx_contraction_methods.F<br>         $(FC) -c $(FCFLAGS2) $<<br><br>Kindly let me know where am I going wrong.<br><br>Regards,<br>Aniruddha M Dive<br>PhD Candidate<br>Washington State University<br></div>