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Student Date: 2017/12/14 05:46 Name: Amirhossein Bayani Hello, I tried to install OpenMX 3.8 on ubuntu 16.04 64bit. I used these options: CC = mpicc -openmp -O3 -I/usr/local/include FC = mpif90 -openmp -O3 -I/usr/local/include LIB= -L/usr/local/lib -fftw3 -llapack -lblas -lg2c -static and "make install", after compiling some lines I got these errors at the end: gcc: error: openmx.o: No such file or directory gcc: error: openmx_common.o: No such file or directory gcc: error: Input_std.o: No such file or directory gcc: error: Inputtools.o: No such file or directory gcc: error: init.o: No such file or directory gcc: error: LU_inverse.o: No such file or directory gcc: error: ReLU_inverse.o: No such file or directory gcc: error: truncation.o: No such file or directory gcc: error: readfile.o: No such file or directory gcc: error: FT_PAO.o: No such file or directory gcc: error: FT_NLP.o: No such file or directory gcc: error: FT_ProExpn_VNA.o: No such file or directory gcc: error: FT_VNA.o: No such file or directory gcc: error: FT_ProductPAO.o: No such file or directory gcc: error: Hamiltonian_Cluster.o: No such file or directory gcc: error: Hamiltonian_Cluster_Hs.o: No such file or directory gcc: error: Overlap_Cluster.o: No such file or directory gcc: error: Hamiltonian_Band.o: No such file or directory gcc: error: Overlap_Band.o: No such file or directory gcc: error: Hamiltonian_Cluster_NC.o: No such file or directory gcc: error: Hamiltonian_Band_NC.o: No such file or directory gcc: error: Hamiltonian_Cluster_SO.o: No such file or directory gcc: error: Get_OneD_HS_Col.o: No such file or directory gcc: error: SetPara_DFT.o: No such file or directory gcc: error: XC_Ceperly_Alder.o: No such file or directory gcc: error: XC_CA_LSDA.o: No such file or directory gcc: error: XC_PW92C.o: No such file or directory gcc: error: XC_PBE.o: No such file or directory gcc: error: XC_EX.o: No such file or directory gcc: error: DFT.o: No such file or directory gcc: error: Mixing_DM.o: No such file or directory gcc: error: Mixing_H.o: No such file or directory gcc: error: Force.o: No such file or directory gcc: error: Stress.o: No such file or directory gcc: error: Poisson.o: No such file or directory gcc: error: Poisson_ESM.o: No such file or directory gcc: error: Cluster_DFT.o: No such file or directory gcc: error: Cluster_DFT_ScaLAPACK.o: No such file or directory gcc: error: Cluster_DFT_Dosout.o: No such file or directory gcc: error: Cluster_DFT_ON2.o: No such file or directory gcc: error: Band_DFT_Col.o: No such file or directory gcc: error: Band_DFT_Col_ScaLAPACK.o: No such file or directory gcc: error: Band_DFT_NonCol.o: No such file or directory gcc: error: Band_DFT_kpath.o: No such file or directory gcc: error: Band_DFT_MO.o: No such file or directory gcc: error: Unfolding_Bands.o: No such file or directory gcc: error: Band_DFT_Dosout.o: No such file or directory gcc: error: Set_Density_Grid.o: No such file or directory gcc: error: Set_Orbitals_Grid.o: No such file or directory gcc: error: Set_Aden_Grid.o: No such file or directory gcc: error: Gauss_Legendre.o: No such file or directory gcc: error: zero_cfrac.o: No such file or directory gcc: error: xyz2spherical.o: No such file or directory gcc: error: AngularF.o: No such file or directory gcc: error: RadialF.o: No such file or directory gcc: error: Dr_RadialF.o: No such file or directory gcc: error: PhiF.o: No such file or directory gcc: error: VNAF.o: No such file or directory gcc: error: Dr_VNAF.o: No such file or directory gcc: error: VH_AtomF.o: No such file or directory gcc: error: Dr_VH_AtomF.o: No such file or directory gcc: error: RF_BesselF.o: No such file or directory gcc: error: QuickSort.o: No such file or directory gcc: error: Nonlocal_RadialF.o: No such file or directory gcc: error: KumoF.o: No such file or directory gcc: error: Dr_KumoF.o: No such file or directory gcc: error: Mulliken_Charge.o: No such file or directory gcc: error: Occupation_Number_LDA_U.o: No such file or directory gcc: error: Eff_Hub_Pot.o: No such file or directory gcc: error: EulerAngle_Spin.o: No such file or directory gcc: error: Smoothing_Func.o: No such file or directory gcc: error: Orbital_Moment.o: No such file or directory gcc: error: Pot_NeutralAtom.o: No such file or directory gcc: error: Simple_Mixing_DM.o: No such file or directory gcc: error: DIIS_Mixing_DM.o: No such file or directory gcc: error: ADIIS_Mixing_DM.o: No such file or directory gcc: error: GR_Pulay_DM.o: No such file or directory gcc: error: Kerker_Mixing_Rhok.o: No such file or directory gcc: error: DIIS_Mixing_Rhok.o: No such file or directory gcc: error: Total_Energy.o: No such file or directory gcc: error: Contract_Hamiltonian.o: No such file or directory gcc: error: Contract_iHNL.o: No such file or directory gcc: error: Cont_Matrix0.o: No such file or directory gcc: error: Cont_Matrix1.o: No such file or directory gcc: error: Cont_Matrix2.o: No such file or directory gcc: error: Cont_Matrix3.o: No such file or directory gcc: error: Cont_Matrix4.o: No such file or directory gcc: error: Opt_Contraction.o: No such file or directory gcc: error: Initial_CntCoes.o: No such file or directory gcc: error: Initial_CntCoes2.o: No such file or directory gcc: error: Set_XC_Grid.o: No such file or directory gcc: error: Get_Orbitals.o: No such file or directory gcc: error: Get_dOrbitals.o: No such file or directory gcc: error: Get_Cnt_Orbitals.o: No such file or directory gcc: error: Get_Cnt_dOrbitals.o: No such file or directory gcc: error: Gaunt.o: No such file or directory gcc: error: Find_CGrids.o: No such file or directory gcc: error: MD_pac.o: No such file or directory gcc: error: RestartFileDFT.o: No such file or directory gcc: error: Output_CompTime.o: No such file or directory gcc: error: Merge_LogFile.o: No such file or directory gcc: error: Make_FracCoord.o: No such file or directory gcc: error: Make_InputFile_with_FinalCoord.o: No such file or directory gcc: error: Output_Energy_Decomposition.o: No such file or directory gcc: error: Divide_Conquer.o: No such file or directory gcc: error: Krylov.o: No such file or directory gcc: error: EC.o: No such file or directory gcc: error: Divide_Conquer_Dosout.o: No such file or directory gcc: error: Eigen_lapack.o: No such file or directory gcc: error: Eigen_lapack2.o: No such file or directory gcc: error: Eigen_lapack3.o: No such file or directory gcc: error: EigenBand_lapack.o: No such file or directory gcc: error: Eigen_PReHH.o: No such file or directory gcc: error: BroadCast_ReMatrix.o: No such file or directory gcc: error: Eigen_PHH.o: No such file or directory gcc: error: BroadCast_ComplexMatrix.o: No such file or directory gcc: error: lapack_dstedc1.o: No such file or directory gcc: error: lapack_dstedc2.o: No such file or directory gcc: error: lapack_dstedc3.o: No such file or directory gcc: error: lapack_dstegr1.o: No such file or directory gcc: error: lapack_dstegr2.o: No such file or directory gcc: error: lapack_dstegr3.o: No such file or directory gcc: error: lapack_dstevx1.o: No such file or directory gcc: error: lapack_dstevx2.o: No such file or directory gcc: error: lapack_dstevx3.o: No such file or directory gcc: error: lapack_dstevx4.o: No such file or directory gcc: error: lapack_dstevx5.o: No such file or directory gcc: error: lapack_dsteqr1.o: No such file or directory gcc: error: Nonlocal_Basis.o: No such file or directory gcc: error: Set_OLP_Kin.o: No such file or directory gcc: error: Set_Nonlocal.o: No such file or directory gcc: error: Set_ProExpn_VNA.o: No such file or directory gcc: error: Set_Hamiltonian.o: No such file or directory gcc: error: Set_Vpot.o: No such file or directory gcc: error: Voronoi_Charge.o: No such file or directory gcc: error: Voronoi_Orbital_Moment.o: No such file or directory gcc: error: Fuzzy_Weight.o: No such file or directory gcc: error: dampingF.o: No such file or directory gcc: error: deri_dampingF.o: No such file or directory gcc: error: Spherical_Bessel.o: No such file or directory gcc: error: iterout.o: No such file or directory gcc: error: iterout_md.o: No such file or directory gcc: error: Allocate_Arrays.o: No such file or directory gcc: error: Free_Arrays.o: No such file or directory gcc: error: Init_List_YOUSO.o: No such file or directory gcc: error: outputfile1.o: No such file or directory gcc: error: malloc_multidimarray.o: No such file or directory gcc: error: PrintMemory.o: No such file or directory gcc: error: PrintMemory_Fix.o: No such file or directory gcc: error: dtime.o: No such file or directory gcc: error: OutData.o: No such file or directory gcc: error: OutData_Binary.o: No such file or directory gcc: error: init_alloc_first.o: No such file or directory gcc: error: File_CntCoes.o: No such file or directory gcc: error: SCF2File.o: No such file or directory gcc: error: mimic_sse.o: No such file or directory gcc: error: Make_Comm_Worlds.o: No such file or directory gcc: error: Set_Allocate_Atom2CPU.o: No such file or directory gcc: error: Cutoff.o: No such file or directory gcc: error: Generating_MP_Special_Kpt.o: No such file or directory gcc: error: Maketest.o: No such file or directory gcc: error: Runtest.o: No such file or directory gcc: error: Memory_Leak_test.o: No such file or directory gcc: error: Force_test.o: No such file or directory gcc: error: Stress_test.o: No such file or directory gcc: error: Show_DFT_DATA.o: No such file or directory gcc: error: Generate_Wannier.o: No such file or directory gcc: error: TRAN_Allocate.o: No such file or directory gcc: error: TRAN_DFT.o: No such file or directory gcc: error: TRAN_DFT_Dosout.o: No such file or directory gcc: error: TRAN_Apply_Bias2e.o: No such file or directory gcc: error: TRAN_Deallocate_Electrode_Grid.o: No such file or directory gcc: error: TRAN_Deallocate_RestartFile.o: No such file or directory gcc: error: TRAN_RestartFile.o: No such file or directory gcc: error: TRAN_Calc_CentGreen.o: No such file or directory gcc: error: TRAN_Input_std.o: No such file or directory gcc: error: TRAN_Set_CentOverlap.o: No such file or directory gcc: error: TRAN_Calc_CentGreenLesser.o: No such file or directory gcc: error: TRAN_Input_std_Atoms.o: No such file or directory gcc: error: TRAN_Set_Electrode_Grid.o: No such file or directory gcc: error: TRAN_Calc_GridBound.o: No such file or directory gcc: error: TRAN_Set_IntegPath.o: No such file or directory gcc: error: TRAN_Output_HKS.o: No such file or directory gcc: error: TRAN_Set_MP.o: No such file or directory gcc: error: TRAN_Calc_SelfEnergy.o: No such file or directory gcc: error: TRAN_Output_Trans_HS.o: No such file or directory gcc: error: TRAN_Calc_Hopping_G.o: No such file or directory gcc: error: TRAN_Calc_SurfGreen.o: No such file or directory gcc: error: TRAN_Set_SurfOverlap.o: No such file or directory gcc: error: TRAN_Add_Density_Lead.o: No such file or directory gcc: error: TRAN_Add_ADensity_Lead.o: No such file or directory gcc: error: TRAN_Set_Value.o: No such file or directory gcc: error: TRAN_Poisson.o: No such file or directory gcc: error: TRAN_adjust_Ngrid.o: No such file or directory gcc: error: TRAN_Print.o: No such file or directory gcc: error: TRAN_Print_Grid.o: No such file or directory gcc: error: Lapack_LU_inverse.o: No such file or directory gcc: error: TRAN_Distribute_Node.o: No such file or directory gcc: error: TRAN_Output_HKS_Write_Grid.o: No such file or directory gcc: error: TRAN_Credit.o: No such file or directory gcc: error: TRAN_Check_Region_Lead.o: No such file or directory gcc: error: TRAN_Check_Region.o: No such file or directory gcc: error: TRAN_Check_Input.o: No such file or directory gcc: error: DFTDvdW_init.o: No such file or directory gcc: error: DFTD3vdW_init.o: No such file or directory gcc: error: neb.o: No such file or directory gcc: error: neb_run.o: No such file or directory gcc: error: neb_check.o: No such file or directory gcc: error: cellopt.o: No such file or directory gcc: error: TRAN_Allocate_NC.o: No such file or directory gcc: error: TRAN_DFT_NC.o: No such file or directory gcc: error: TRAN_Set_CentOverlap_NC.o: No such file or directory gcc: error: TRAN_Set_SurfOverlap_NC.o: No such file or directory gcc: error: TRAN_Calc_OneTransmission.o: No such file or directory gcc: error: TRAN_Main_Analysis.o: No such file or directory gcc: error: TRAN_Main_Analysis_NC.o: No such file or directory gcc: error: MTRAN_EigenChannel.o: No such file or directory gcc: error: TRAN_Channel_Functions.o: No such file or directory gcc: error: TRAN_Channel_Output.o: No such file or directory gcc: error: TRAN_Calc_CurrentDensity.o: No such file or directory gcc: error: TRAN_CDen_Main.o: No such file or directory gcc: error: elpa1.o: No such file or directory gcc: error: solve_evp_real.o: No such file or directory gcc: error: solve_evp_complex.o: No such file or directory gcc: error: NBO_Cluster.o: No such file or directory gcc: error: NBO_Krylov.o: No such file or directory gcc: error: unrecognized command line option ‘-fftw3’ makefile:253: recipe for target 'openmx' failed make: *** [openmx] Error 1 Please help me how can I fix it? Thanks

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Re: Student ( No.1 ) Date: 2017/12/14 06:04 Name: Amirhossein Bayani I have changed the lines to: CC = mpicc -fopenmp -O3 -I/usr/local/include FC = mpif90 -fopenmp -O3 -I/usr/local/include LIB= -L/usr/local/lib -fftw3 -llapack -lblas -lg2c -static and now I got this error: gcc: error: unrecognized command line option ‘-fftw3’ makefile:253: recipe for target 'openmx' failed make: *** [openmx] Error 1 Re: Student ( No.2 ) Date: 2017/12/14 09:55 Name: Chi-Cheng Lee  <cclee.physics@gmail.com> I think -fftw3 should be -lfftw3, otherwise you need to install FFTW package first, or you need to provide the path for the FFTW package using -L/.../... in case it is not in the default path. Re: Student ( No.3 ) Date: 2017/12/14 12:10 Name: Yung-Ting Lee  <ytlee@issp.u-tokyo.ac.jp> The Linux OS of desktop computer that I used is Ubuntu 16.04. The makefile for OpenMX-3.8.3: -------------------------------------------- CC = mpicc -O3 -ffast-math -fopenmp -I/usr/local/include -I/home/ytl/mpi/openmpi-2.0.2/ompi/include FC = mpif90 -O3 -ffast-math -fopenmp -I/home/ytl/mpi/openmpi-2.0.2/ompi/include LIB= -L/usr/local/lib -lfftw3 -L/home/ytl/mpi/openmpi-2.0.2/ompi -lmpi -lmpi_mpifh -L/home/ytl/LAPACK/lapack-3.7.0 -llapack -lrefblas -lgfortran -------------------------------------------- The packages I installed are gfortran, fftw-3.3.6-pl1, LAPACK-3.7.0, openmpi-2.0.2 on Ubuntu 16.04 for your reference. Best regards, Yung-Ting Lee. Re: Student ( No.4 ) Date: 2017/12/15 01:17 Name: Amirhossein Bayani Dear Yung-Ting Lee: Thank you so much for your help. I have just changed the -lrefblas to -lblas and it was completely compiled. Without this change I got an error due to unknown -lrefblas. Re: Student ( No.5 ) Date: 2017/12/15 13:14 Name: Yung-Ting Lee  <ytlee@issp.u-tokyo.ac.jp> Dear Amirhossein Bayani, It's my pleasure. You're welcome. Best regards, YT Lee.

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