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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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Page: [1]

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
メンテ
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
メンテ
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
メンテ
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

メンテ
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
メンテ
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
メンテ
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
メンテ
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
メンテ
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
メンテ

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