Re: MacOS installation error, OpenMX-3.9 ( No.2 ) Date: 2022/03/09 19:26 Name: Thomas Auckland Hi, thanks for the quick reply. It seems to have compiled all of the files but seems to have become stuck with the openmx file itself. Thomas@Thomass-MacBook-Air source % make openmx mpicc -O3 -Xpreprocessor -fopenmp -I/usr/local/Cellar/libomp/13.0.1/include -Wno-error=implicit-function-declaration -Dnosse -I/usr/local/Cellar/fftw/3.3.10/include -I./elpa-2018.05.001 openmx.o openmx_common.o Input_std.o Inputtools.o init.o LU_inverse.o ReLU_inverse.o truncation.o readfile.o FT_PAO.o FT_NLP.o FT_ProExpn_VNA.o FT_VNA.o FT_ProductPAO.o Hamiltonian_Cluster.o Hamiltonian_Cluster_Hs.o Hamiltonian_Cluster_NC_Hs2.o Hamiltonian_Band_NC_Hs2.o Overlap_Cluster_NC_Ss2.o Overlap_Band_NC_Ss2.o Overlap_Cluster.o Overlap_Cluster_Ss.o Set_ContMat_Cluster_LNO.o Hamiltonian_Band.o Matrix_Band_LNO.o Overlap_Band.o Hamiltonian_Cluster_NC.o Hamiltonian_Band_NC.o Hamiltonian_Cluster_SO.o Get_OneD_HS_Col.o SetPara_DFT.o XC_Ceperly_Alder.o XC_CA_LSDA.o XC_PW92C.o XC_PBE.o XC_EX.o DFT.o Mixing_DM.o Mixing_H.o Mixing_V.o Force.o Stress.o Poisson.o Poisson_ESM.o Cluster_DFT_Col.o Cluster_DFT_NonCol.o Cluster_DFT_Dosout.o Cluster_DFT_ON2.o Cluster_DFT_LNO.o Band_DFT_Col.o Band_DFT_NonCol.o Band_DFT_NonCol_GB.o Band_DFT_kpath.o Band_DFT_kpath_LNO.o Band_DFT_MO.o Unfolding_Bands.o Band_DFT_Dosout.o Set_Density_Grid.o Set_Orbitals_Grid.o Set_Aden_Grid.o Gauss_Legendre.o zero_cfrac.o xyz2spherical.o AngularF.o RadialF.o Dr_RadialF.o PhiF.o VNAF.o Dr_VNAF.o VH_AtomF.o Dr_VH_AtomF.o RF_BesselF.o QuickSort.o Nonlocal_RadialF.o KumoF.o Dr_KumoF.o Mulliken_Charge.o Occupation_Number_LDA_U.o Eff_Hub_Pot.o Coulomb_Interaction.o EulerAngle_Spin.o Smoothing_Func.o Orbital_Moment.o Pot_NeutralAtom.o Simple_Mixing_DM.o DIIS_Mixing_DM.o ADIIS_Mixing_DM.o GR_Pulay_DM.o Kerker_Mixing_Rhok.o DIIS_Mixing_Rhok.o Total_Energy.o Contract_Hamiltonian.o Contract_iHNL.o Cont_Matrix0.o Cont_Matrix1.o Cont_Matrix2.o Cont_Matrix3.o Cont_Matrix4.o Opt_Contraction.o Initial_CntCoes.o Initial_CntCoes2.o Set_XC_Grid.o Set_XC_NL1_Grid.o Get_Orbitals.o Get_dOrbitals.o Get_Cnt_Orbitals.o Get_Cnt_dOrbitals.o Gaunt.o Find_CGrids.o MD_pac.o RestartFileDFT.o Output_CompTime.o Merge_LogFile.o Make_FracCoord.o Make_InputFile_with_FinalCoord.o Output_Energy_Decomposition.o Divide_Conquer.o Divide_Conquer_LNO.o Krylov.o Divide_Conquer_Dosout.o EGAC_DFT.o LNO.o Eigen_lapack.o Eigen_lapack2.o Eigen_lapack3.o EigenBand_lapack.o Eigen_PReHH.o BroadCast_ReMatrix.o Eigen_PHH.o BroadCast_ComplexMatrix.o lapack_dstedc1.o lapack_dstedc2.o lapack_dstedc3.o lapack_dstegr1.o lapack_dstegr2.o lapack_dstegr3.o lapack_dstevx1.o lapack_dstevx2.o lapack_dstevx3.o lapack_dstevx4.o lapack_dstevx5.o lapack_dsteqr1.o Nonlocal_Basis.o Set_OLP_Kin.o Set_Nonlocal.o Set_ProExpn_VNA.o Set_CoreHoleMatrix.o Set_OLP_p.o Set_Hamiltonian.o Set_Vpot.o Voronoi_Charge.o Voronoi_Orbital_Moment.o Fuzzy_Weight.o dampingF.o deri_dampingF.o Spherical_Bessel.o iterout.o iterout_md.o Allocate_Arrays.o Free_Arrays.o Init_List_YOUSO.o outputfile1.o malloc_multidimarray.o PrintMemory.o PrintMemory_Fix.o dtime.o OutData.o OutData_Binary.o init_alloc_first.o File_CntCoes.o SCF2File.o mimic_sse.o Make_Comm_Worlds.o Set_Allocate_Atom2CPU.o Cutoff.o Generating_MP_Special_Kpt.o Maketest.o Runtest.o Memory_Leak_test.o Force_test.o Stress_test.o Show_DFT_DATA.o Generate_Wannier.o TRAN_Allocate.o TRAN_DFT.o TRAN_DFT_Dosout.o TRAN_Apply_Bias2e.o TRAN_Deallocate_Electrode_Grid.o TRAN_Deallocate_RestartFile.o TRAN_RestartFile.o TRAN_Calc_CentGreen.o TRAN_Input_std.o TRAN_Set_CentOverlap.o TRAN_Calc_CentGreenLesser.o TRAN_Input_std_Atoms.o TRAN_Set_Electrode_Grid.o TRAN_Calc_GridBound.o TRAN_Set_IntegPath.o TRAN_Output_HKS.o TRAN_Set_MP.o TRAN_Calc_SelfEnergy.o TRAN_Output_Trans_HS.o TRAN_Calc_Hopping_G.o TRAN_Calc_SurfGreen.o TRAN_Set_SurfOverlap.o TRAN_Add_Density_Lead.o TRAN_Add_ADensity_Lead.o TRAN_Set_Value.o TRAN_Poisson.o TRAN_adjust_Ngrid.o TRAN_Print.o TRAN_Print_Grid.o Lapack_LU_inverse.o TRAN_Distribute_Node.o TRAN_Output_HKS_Write_Grid.o TRAN_Credit.o TRAN_Check_Region_Lead.o TRAN_Check_Region.o TRAN_Check_Input.o DFTDvdW_init.o DFTD3vdW_init.o neb.o neb_run.o neb_check.o TRAN_Allocate_NC.o TRAN_DFT_NC.o TRAN_Set_CentOverlap_NC.o TRAN_Set_SurfOverlap_NC.o TRAN_Calc_OneTransmission.o TRAN_Main_Analysis.o TRAN_Main_Analysis_NC.o MTRAN_EigenChannel.o TRAN_Channel_Functions.o TRAN_Channel_Output.o TRAN_Calc_CurrentDensity.o TRAN_CDen_Main.o elpa1.o solve_evp_real.o solve_evp_complex.o NBO_Cluster.o NBO_Krylov.o Population_Analysis_Wannier.o Population_Analysis_Wannier2.o NabraMatrixElements.o Set_dOrbitals_Grid.o Calc_optical.o Band_DFT_NonCol_Optical.o Cluster_DFT_Optical.o Band_DFT_Col_Optical_ScaLAPACK.o Cluster_DFT_Optical_ScaLAPACK.o mod_precision.o elpa_utilities.o elpa1_compute_real.o elpa1_compute_complex.o aligned_mem.o elpa2_determine_workload.o mod_redist_band_real.o mod_redist_band_complex.o mod_pack_unpack_cpu_real.o mod_pack_unpack_cpu_complex.o real.o complex.o mod_single_hh_trafo_real.o mod_compute_hh_trafo_real.o mod_compute_hh_trafo_complex.o elpa2_compute_real.o elpa2_compute_complex.o elpa_solve_evp_real_2stage_double_impl.o elpa_solve_evp_complex_2stage_double_impl.o -L/usr/local/Cellar/scalapack/2.1.0_3/lib -lscalapack -llapack -lblas -L/usr/local/Cellar/fftw/3.3.10/lib -lfftw3 -lmpi_mpifh -L/usr/local/Cellar/llvm/13.0.1_1/lib -lomp -lpthread -L/usr/local/Cellar/gcc/11.2.0_3/lib/gcc/11 -L/usr/local/bin -lgfortran -lm -o openmx ld: warning: object file (elpa1.o) was built for newer macOS version (12.2) than being linked (12.0) ld: warning: could not create compact unwind for _resort_ev.4: does not use RBP or RSP based frame ld: warning: could not create compact unwind for _global_gather.2: does not use RBP or RSP based frame ld: warning: could not create compact unwind for ___elpa1_MOD_merge_systems: does not use RBP or RSP based frame ld: warning: could not create compact unwind for ___elpa1_MOD_solve_tridi: does not use RBP or RSP based frame ld: warning: could not create compact unwind for ___elpa1_MOD_trans_ev_complex: does not use RBP or RSP based frame ld: warning: could not create compact unwind for ___elpa1_MOD_trans_ev_real: does not use RBP or RSP based frame ld: warning: could not create compact unwind for ___elpa1_MOD_cholesky_complex: does not use RBP or RSP based frame ld: warning: could not create compact unwind for _elpa_reduce_add_vectors_: does not use RBP or RSP based frame ld: warning: could not create compact unwind for ___elpa1_MOD_tridiag_complex: does not use RBP or RSP based frame ld: warning: could not create compact unwind for ___elpa1_MOD_tridiag_real: does not use RBP or RSP based frame ld: warning: object file (solve_evp_real.o) was built for newer macOS version (12.2) than being linked (12.0) ld: warning: object file (solve_evp_complex.o) was built for newer macOS version (12.2) than being linked (12.0) ld: warning: could not create compact unwind for _solve_evp_complex_: does not use RBP or RSP based frame ld: warning: object file (mod_precision.o) was built for newer macOS version (12.2) than being linked (12.0) ld: warning: object file (elpa_utilities.o) was built for newer macOS version (12.2) than being linked (12.0) ld: warning: object file (elpa1_compute_real.o) was built for newer macOS version (12.2) than being linked (12.0) ld: warning: could not create compact unwind for ___elpa1_compute_real_MOD_solve_tridi_single_problem_double_impl: does not use RBP or RSP based frame ld: warning: could not create compact unwind for ___elpa1_compute_real_MOD_merge_systems_double._omp_fn.0: does not use RBP or RSP based frame ld: warning: could not create compact unwind for _resort_ev_double.4: does not use RBP or RSP based frame ld: warning: could not create compact unwind for _global_gather_double.2: does not use RBP or RSP based frame ld: warning: could not create compact unwind for ___elpa1_compute_real_MOD_merge_systems_double: does not use RBP or RSP based frame ld: warning: could not create compact unwind for ___elpa1_compute_real_MOD_solve_tridi_single_problem_double: does not use RBP or RSP based frame ld: warning: could not create compact unwind for ___elpa1_compute_real_MOD_elpa_reduce_add_vectors_real_double._omp_fn.0: does not use RBP or RSP based frame ld: warning: could not create compact unwind for ___elpa1_compute_real_MOD_solve_tridi_double_impl: does not use RBP or RSP based frame ld: warning: could not create compact unwind for ___elpa1_compute_real_MOD_solve_tridi_double: does not use RBP or RSP based frame ld: warning: object file (elpa1_compute_complex.o) was built for newer macOS version (12.2) than being linked (12.0) ld: warning: could not create compact unwind for ___elpa1_compute_complex_MOD_elpa_reduce_add_vectors_complex_double._omp_fn.0: does not use RBP or RSP based frame ld: warning: object file (aligned_mem.o) was built for newer macOS version (12.2) than being linked (12.0) ld: warning: object file (elpa2_determine_workload.o) was built for newer macOS version (12.2) than being linked (12.0) ld: warning: object file (mod_redist_band_real.o) was built for newer macOS version (12.2) than being linked (12.0) ld: warning: could not create compact unwind for ___redist_real_MOD_redist_band_real_double: does not use RBP or RSP based frame ld: warning: object file (mod_redist_band_complex.o) was built for newer macOS version (12.2) than being linked (12.0) ld: warning: could not create compact unwind for ___redist_complex_MOD_redist_band_complex_double: does not use RBP or RSP based frame ld: warning: object file (mod_pack_unpack_cpu_real.o) was built for newer macOS version (12.2) than being linked (12.0) ld: warning: object file (mod_pack_unpack_cpu_complex.o) was built for newer macOS version (12.2) than being linked (12.0) ld: warning: object file (real.o) was built for newer macOS version (12.2) than being linked (12.0) ld: warning: object file (complex.o) was built for newer macOS version (12.2) than being linked (12.0) ld: warning: object file (mod_single_hh_trafo_real.o) was built for newer macOS version (12.2) than being linked (12.0) ld: warning: object file (mod_compute_hh_trafo_real.o) was built for newer macOS version (12.2) than being linked (12.0) ld: warning: object file (mod_compute_hh_trafo_complex.o) was built for newer macOS version (12.2) than being linked (12.0) ld: warning: object file (elpa2_compute_complex.o) was built for newer macOS version (12.2) than being linked (12.0) ld: warning: could not create compact unwind for ___elpa2_compute_complex_MOD_trans_ev_tridi_to_band_complex_double._omp_fn.5: register 3 saved somewhere other than in frame ld: warning: could not create compact unwind for ___elpa2_compute_complex_MOD_trans_ev_tridi_to_band_complex_double._omp_fn.8: register 3 saved somewhere other than in frame ld: warning: object file (elpa2_compute_real.o) was built for newer macOS version (12.2) than being linked (12.0) ld: warning: could not create compact unwind for ___elpa2_compute_real_MOD_wy_gen_double: does not use RBP or RSP based frame ld: warning: could not create compact unwind for ___elpa2_compute_real_MOD_trans_ev_tridi_to_band_real_double._omp_fn.5: register 3 saved somewhere other than in frame ld: warning: could not create compact unwind for ___elpa2_compute_real_MOD_trans_ev_tridi_to_band_real_double._omp_fn.8: register 3 saved somewhere other than in frame ld: warning: could not create compact unwind for ___elpa2_compute_real_MOD_tridiag_band_real_double._omp_fn.0: does not use RBP or RSP based frame ld: warning: could not create compact unwind for ___elpa2_compute_real_MOD_bandred_real_double._omp_fn.0: does not use RBP or RSP based frame ld: warning: could not create compact unwind for ___elpa2_compute_real_MOD_band_band_real_double: does not use RBP or RSP based frame ld: warning: could not create compact unwind for ___elpa2_compute_real_MOD_trans_ev_tridi_to_band_real_double: does not use RBP or RSP based frame ld: warning: could not create compact unwind for ___elpa2_compute_real_MOD_tridiag_band_real_double: does not use RBP or RSP based frame ld: warning: could not create compact unwind for ___elpa2_compute_real_MOD_bandred_real_double: does not use RBP or RSP based frame ld: warning: could not create compact unwind for ___elpa2_compute_complex_MOD_tridiag_band_complex_double._omp_fn.0: does not use RBP or RSP based frame ld: warning: could not create compact unwind for ___elpa2_compute_complex_MOD_herm_matrix_allreduce_double: does not use RBP or RSP based frame ld: warning: could not create compact unwind for ___elpa2_compute_complex_MOD_bandred_complex_double._omp_fn.0: does not use RBP or RSP based frame ld: warning: could not create compact unwind for ___elpa2_compute_complex_MOD_trans_ev_tridi_to_band_complex_double: does not use RBP or RSP based frame ld: warning: could not create compact unwind for ___elpa2_compute_complex_MOD_tridiag_band_complex_double: does not use RBP or RSP based frame ld: warning: could not create compact unwind for ___elpa2_compute_complex_MOD_bandred_complex_double: does not use RBP or RSP based frame ld: warning: object file (elpa_solve_evp_real_2stage_double_impl.o) was built for newer macOS version (12.2) than being linked (12.0) ld: warning: object file (elpa_solve_evp_complex_2stage_double_impl.o) was built for newer macOS version (12.2) than being linked (12.0) ld: warning: could not create compact unwind for _elpa_solve_evp_complex_2stage_double_impl_: does not use RBP or RSP based frame Undefined symbols for architecture x86_64: "_Spherical_Bessel2", referenced from: _.omp_outlined..6 in Set_ProExpn_VNA.o _.omp_outlined..15 in Set_ProExpn_VNA.o _.omp_outlined..16 in Set_ProExpn_VNA.o ld: symbol(s) not found for architecture x86_64 clang: error: linker command failed with exit code 1 (use -v to see invocation) make: *** [openmx] Error 1 I also tried to do this on an M1 mac and it resulted in a similar error. Undefined symbols for architecture arm64: "_Spherical_Bessel2", referenced from: _.omp_outlined..6 in Set_ProExpn_VNA.o _.omp_outlined..15 in Set_ProExpn_VNA.o _.omp_outlined..16 in Set_ProExpn_VNA.o ld: symbol(s) not found for architecture arm64 clang: error: linker command failed with exit code 1 (use -v to see invocation) make: *** [openmx] Error 1 Any help would be appreciated cheers, Thomas