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installatin openmx3.9 with intel-fortran compilers Date: 2021/02/11 09:55 Name: mani Dear all, I am trying to install openmx3.9 with the following environment on mint20 using Intel Compilers and MKL Library: MKLROOT = /opt/intel/mkl CC = mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw FC = mpiifort -O3 -xHOST -ip -no-prec-div -qopenmp LIB= -L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lmkl_blacs_openmpi_lp64 -lmpi_usempif08 -lmpi_usempi_ignore_tkr -lmpi_mpifh -liomp5 -lpthread -lm -ldl and after executing the make all command, encounter some warnings and error: 1. TRAN_DFT_NC.c(399): warning #266: function "numroc_" declared implicitly na_rows = numroc_(&n, &nblk, &my_prow, &ZERO, &np_rows); ^ 2. mpiifort -O3 -xHOST -ip -no-prec-div -qopenmp -I./elpa-2018.05.001 -c ./elpa-2018.05.001/elpa1_compute_real.F90 precision_macros.h(62): #warning: keyword redefined: PRECISION 3. -ldl -lm -o openmx ld: cannot find -lmpi_usempif08 ld: cannot find -lmpi_usempi_ignore_tkr ld: cannot find -lmpi_mpifh make: *** [makefile:181: openmx] Error 1 Thank you all in advance, Mani

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Re: installatin openmx3.9 with intel-fortran compilers ( No.1 ) Date: 2021/02/11 23:10 Name: Naoya Yamaguchi Hi, Please try it again with LIB= -L$(MKLROOT)/lib/intel64/ -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 -mkl=parallel -lifcore Regards, Naoya Yamaguchi Re: installatin openmx3.9 with intel-fortran compilers ( No.2 ) Date: 2021/02/12 00:04 Name: mani Dear Naoya Yamaguchi, Thank you for your reply. change enviroment with the " LIB= -L$(MKLROOT)/lib/intel64/ -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 -mkl=parallel -lifcore " and then make and still see the same error. Regards, Mani Re: installatin openmx3.9 with intel-fortran compilers ( No.3 ) Date: 2021/02/12 16:28 Name: Naoya Yamaguchi Dear Mani, Did you install the Intel MKL? If not, please install it before the installation of OpenMX. And please also show the error messages, because the name of libraries I told are different from the default. Regards, Naoya Yamaguchi Re: installatin openmx3.9 with intel-fortran compilers ( No.4 ) Date: 2021/02/12 23:42 Name: mani Dear Naoya Yamaguchi, Intel MKL libs were installed along with parallel studio xe 2020, I did not install them separately. The ouptput of the make command is as follows : mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c openmx.c mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c openmx_common.c mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c Input_std.c mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c Inputtools.c mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c init.c mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c LU_inverse.c mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c ReLU_inverse.c mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c truncation.c mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c readfile.c mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c FT_PAO.c mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c FT_NLP.c mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c FT_ProExpn_VNA.c mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c FT_VNA.c mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c FT_ProductPAO.c mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c Hamiltonian_Cluster.c mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c Hamiltonian_Cluster_Hs.c mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c Hamiltonian_Cluster_NC_Hs2.c mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c Hamiltonian_Band_NC_Hs2.c mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c Overlap_Cluster_NC_Ss2.c mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c Overlap_Band_NC_Ss2.c mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c Overlap_Cluster.c mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c Overlap_Cluster_Ss.c mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c Set_ContMat_Cluster_LNO.c mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c Hamiltonian_Band.c mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c Matrix_Band_LNO.c mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c Overlap_Band.c mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c Hamiltonian_Cluster_NC.c mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c Hamiltonian_Band_NC.c mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c Hamiltonian_Cluster_SO.c mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c Get_OneD_HS_Col.c mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c SetPara_DFT.c mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c XC_Ceperly_Alder.c mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c XC_CA_LSDA.c mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c XC_PW92C.c mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c XC_PBE.c mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c XC_EX.c mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c DFT.c DFT.c(2406): warning #266: function "numroc_" declared implicitly na_rows = numroc_(&n, &nblk, &my_prow, &ZERO, &np_rows); ^ DFT.c(2409): warning #266: function "Csys2blacs_handle" declared implicitly bhandle2 = Csys2blacs_handle(MPI_CommWD2[myworld2]); ^ DFT.c(2411): warning #266: function "Cblacs_gridinit" declared implicitly Cblacs_gridinit(&ictxt2, "Row", np_rows, np_cols); ^ DFT.c(2420): warning #266: function "descinit_" declared implicitly descinit_(descS, &n, &n, &nblk, &nblk, &ZERO, &ZERO, &ictxt2, &na_rows, &info); ^ DFT.c(2578): warning #266: function "Cfree_blacs_system_handle" declared implicitly Cfree_blacs_system_handle(bhandle2); ^ DFT.c(2579): warning #266: function "Cblacs_gridexit" declared implicitly Cblacs_gridexit(ictxt2); ^ DFT.c(2789): warning #266: function "numroc_" declared implicitly na_rows = numroc_(&n, &nblk, &my_prow, &ZERO, &np_rows); ^ DFT.c(2792): warning #266: function "Csys2blacs_handle" declared implicitly bhandle2 = Csys2blacs_handle(MPI_CommWD2[myworld2]); ^ DFT.c(2794): warning #266: function "Cblacs_gridinit" declared implicitly Cblacs_gridinit(&ictxt2, "Row", np_rows, np_cols); ^ DFT.c(2810): warning #266: function "descinit_" declared implicitly descinit_(descS, &n, &n, &nblk, &nblk, &ZERO, &ZERO, &ictxt2, &na_rows, &info); ^ DFT.c(3005): warning #266: function "Cfree_blacs_system_handle" declared implicitly Cfree_blacs_system_handle(bhandle2); ^ DFT.c(3006): warning #266: function "Cblacs_gridexit" declared implicitly Cblacs_gridexit(ictxt2); ^ DFT.c(3182): warning #266: function "numroc_" declared implicitly na_rows = numroc_(&n, &nblk, &my_prow, &ZERO, &np_rows); ^ DFT.c(3185): warning #266: function "Csys2blacs_handle" declared implicitly bhandle1 = Csys2blacs_handle(MPI_CommWD1[myworld1]); ^ DFT.c(3188): warning #266: function "Cblacs_gridinit" declared implicitly Cblacs_gridinit(&ictxt1, "Row", np_rows, np_cols); ^ DFT.c(3196): warning #266: function "descinit_" declared implicitly descinit_(descS, &n, &n, &nblk, &nblk, &ZERO, &ZERO, &ictxt1, &na_rows, &info); ^ DFT.c(3286): warning #266: function "Cfree_blacs_system_handle" declared implicitly Cfree_blacs_system_handle(bhandle1); ^ DFT.c(3287): warning #266: function "Cblacs_gridexit" declared implicitly Cblacs_gridexit(ictxt1); ^ DFT.c(3365): warning #266: function "numroc_" declared implicitly na_rows = numroc_(&n, &nblk, &my_prow, &ZERO, &np_rows); ^ DFT.c(3368): warning #266: function "Csys2blacs_handle" declared implicitly bhandle1 = Csys2blacs_handle(mpi_comm_level1); ^ DFT.c(3371): warning #266: function "Cblacs_gridinit" declared implicitly Cblacs_gridinit(&ictxt1, "Row", np_rows, np_cols); ^ DFT.c(3384): warning #266: function "descinit_" declared implicitly descinit_(descS, &n, &n, &nblk, &nblk, &ZERO, &ZERO, &ictxt1, &na_rows, &info); ^ DFT.c(3489): warning #266: function "Cfree_blacs_system_handle" declared implicitly Cfree_blacs_system_handle(bhandle1); ^ DFT.c(3490): warning #266: function "Cblacs_gridexit" declared implicitly Cblacs_gridexit(ictxt1); ^ mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c Mixing_DM.c mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c Mixing_H.c Mixing_H.c(2940): warning #266: function "dgetrf_" declared implicitly F77_NAME(dgetrf,DGETRF)( &M, &N, A, &LDA, IPIV, &INFO); ^ Mixing_H.c(2941): warning #266: function "dgetri_" declared implicitly F77_NAME(dgetri,DGETRI)( &N, A, &LDA, IPIV, WORK, &LWORK, &INFO); ^ mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c Mixing_V.c Mixing_V.c(313): warning #266: function "dgemm_" declared implicitly F77_NAME(dgemm,DGEMM)( "T","N", &M, &N, &K, ^ Mixing_V.c(417): warning #266: function "omp_get_thread_num" declared implicitly OMPID = omp_get_thread_num(); ^ Mixing_V.c(418): warning #266: function "omp_get_num_threads" declared implicitly Nthrds = omp_get_num_threads(); ^ Mixing_V.c(493): warning #266: function "omp_get_thread_num" declared implicitly OMPID = omp_get_thread_num(); ^ Mixing_V.c(494): warning #266: function "omp_get_num_threads" declared implicitly Nthrds = omp_get_num_threads(); ^ Mixing_V.c(1267): warning #266: function "dgetrf_" declared implicitly F77_NAME(dgetrf,DGETRF)( &M, &N, A, &LDA, IPIV, &INFO); ^ Mixing_V.c(1268): warning #266: function "dgetri_" declared implicitly F77_NAME(dgetri,DGETRI)( &N, A, &LDA, IPIV, WORK, &LWORK, &INFO); ^ mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c Force.c Force.c(8684): warning #266: function "strcmp" declared implicitly if ((strcmp(Core_Hole_Orbital,"s")==0) && l==0 && mul==0) { ^ Force.c(9558): warning #266: function "strcmp" declared implicitly if ((strcmp(Core_Hole_Orbital,"s")==0) && l==0 && mul==0) { ^ mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c Stress.c mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c Poisson.c mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c Poisson_ESM.c mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -I./elpa-2018.05.001 -c Cluster_DFT_Col.c Cluster_DFT_Col.c(254): warning #266: function "solve_evp_real_" declared implicitly F77_NAME(solve_evp_real,SOLVE_EVP_REAL)(&n, &n, Cs, &na_rows, &ko[0][1], Ss, &na_rows, &nblk, &mpi_comm_rows_int, &mpi_comm_cols_int); ^ ************************************** mpiifort -O3 -xHOST -ip -no-prec-div -qopenmp -I./elpa-2018.05.001 -c ./elpa-2018.05.001/complex.F90 mpiifort -O3 -xHOST -ip -no-prec-div -qopenmp -I./elpa-2018.05.001 -c ./elpa-2018.05.001/mod_single_hh_trafo_real.F90 mpiifort -O3 -xHOST -ip -no-prec-div -qopenmp -I./elpa-2018.05.001 -c ./elpa-2018.05.001/mod_compute_hh_trafo_real.F90 precision_macros.h(62): #warning: keyword redefined: PRECISION mpiifort -O3 -xHOST -ip -no-prec-div -qopenmp -I./elpa-2018.05.001 -c ./elpa-2018.05.001/mod_compute_hh_trafo_complex.F90 precision_macros.h(237): #warning: keyword redefined: PRECISION mpiifort -O3 -xHOST -ip -no-prec-div -qopenmp -I./elpa-2018.05.001 -c ./elpa-2018.05.001/elpa2_compute_real.F90 precision_macros.h(62): #warning: keyword redefined: PRECISION mpiifort -O3 -xHOST -ip -no-prec-div -qopenmp -I./elpa-2018.05.001 -c ./elpa-2018.05.001/elpa2_compute_complex.F90 precision_macros.h(237): #warning: keyword redefined: PRECISION mpiifort -O3 -xHOST -ip -no-prec-div -qopenmp -I./elpa-2018.05.001 -c ./elpa-2018.05.001/elpa_solve_evp_real_2stage_double_impl.F90 precision_macros.h(62): #warning: keyword redefined: PRECISION mpiifort -O3 -xHOST -ip -no-prec-div -qopenmp -I./elpa-2018.05.001 -c ./elpa-2018.05.001/elpa_solve_evp_complex_2stage_double_impl.F90 precision_macros.h(237): #warning: keyword redefined: PRECISION mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw -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 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/opt/intel/mkl/lib/intel64/ -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 -mkl=parallel -lifcore -lm -o openmx ld: warning: libfabric.so.1, needed by /opt/intel/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib/release/libmpi.so, not found (try using -rpath or -rpath-link) ld: /opt/intel/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib/release/libmpi.so: undefined reference to `fi_tostr@FABRIC_1.0' ld: /opt/intel/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib/release/libmpi.so: undefined reference to `fi_dupinfo@FABRIC_1.1' ld: /opt/intel/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib/release/libmpi.so: undefined reference to `fi_strerror@FABRIC_1.0' ld: /opt/intel/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib/release/libmpi.so: undefined reference to `fi_getinfo@FABRIC_1.1' ld: /opt/intel/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib/release/libmpi.so: undefined reference to `fi_freeinfo@FABRIC_1.1' ld: /opt/intel/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib/release/libmpi.so: undefined reference to `fi_fabric@FABRIC_1.1' make: *** [makefile:182: openmx] Error 1 Thank you for your reply. Regards, Mani Re: installatin openmx3.9 with intel-fortran compilers ( No.5 ) Date: 2021/02/13 02:54 Name: Naoya Yamaguchi Dear Mani, Please install or reinstall "libfabric.so.1", since it is required by "libmpi.so" as the error message says. Although I don't know about Linux Mint, there should be some ways: for example, https://packages.debian.org/en/buster/libfabric1 in Debian. Regards, Naoya Yamaguchi Re: installatin openmx3.9 with intel-fortran compilers ( No.6 ) Date: 2021/02/13 03:17 Name: Naoya Yamaguchi Dear Mani, Or, if it exists, please try to add "-lfabric". Regards, Naoya Yamaguchi Re: installatin openmx3.9 with intel-fortran compilers ( No.7 ) Date: 2021/02/13 08:25 Name: mani Dear Naoya Yamaguchi, OK! It seems it is working now. Thank you so much for your response and attention. Best Regards, Mani Re: installatin openmx3.9 with intel-fortran compilers ( No.8 ) Date: 2021/03/01 20:37 Name: mehdi  <m.vejdanih@basu.ac.ir> Hi everybody, I want to install openmx 3.9 on Ubuntu 12.04 within laptop dell corei5 intell. What is appropriate settings for makefile? Best regards Re: installatin openmx3.9 with intel-fortran compilers ( No.9 ) Date: 2021/03/02 03:37 Name: Naoya Yamaguchi Hi, Basically, you can use a similar makefile shown in http://www.openmx-square.org/forum/patio.cgi?mode=view&no=2643 And, you need to install appropriate libraries such as ScaLAPACK in advance, and add the libraries into "LIB". Regards, Naoya Yamaguchi Re: installatin openmx3.9 with intel-fortran compilers ( No.10 ) Date: 2021/03/02 23:07 Name: mehdi  <m.vejdanih@basu.ac.ir> Thank you dear Naoya

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