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Error in compiling openmx3.9 Date: 2020/01/14 10:54 Name: Xiaoxiong   <wangxxzj@gmail.com> Dear OpenMX developers, I am trying to use mpiifort,mpiicc, intelmpi and mkl to compile openmx3.9, but failed in the link step, this is my setting and error information. My Settings: CC = mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/compilers_and_libraries_2018.1.148/linux/mkl/include/fftw FC = mpiifort -O3 -xHOST -ip -no-prec-div -qopenmp LIB= -L/opt/intel/compilers_and_libraries_2018.1.148/linux/mkl/lib/intel64 -mkl=parallel -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_blacs_openmpi_lp64 -lmkl_core -lpthread -lifcore -lmpi Error information: TRAN_Channel_Output.c(400): warning #303: explicit type is missing ("int" assumed) TRAN_Output_ChannelCube( ^ precision_macros.h(62): #warning: keyword redefined: PRECISION precision_macros.h(237): #warning: keyword redefined: PRECISION precision_macros.h(62): #warning: keyword redefined: PRECISION precision_macros.h(237): #warning: keyword redefined: PRECISION precision_macros.h(62): #warning: keyword redefined: PRECISION precision_macros.h(237): #warning: keyword redefined: PRECISION precision_macros.h(62): #warning: keyword redefined: PRECISION precision_macros.h(62): #warning: keyword redefined: PRECISION precision_macros.h(237): #warning: keyword redefined: PRECISION precision_macros.h(62): #warning: keyword redefined: PRECISION precision_macros.h(237): #warning: keyword redefined: PRECISION precision_macros.h(62): #warning: keyword redefined: PRECISION precision_macros.h(237): #warning: keyword redefined: PRECISION DFT.o: In function `Allocate_Free_Cluster_Col': DFT.c:(.text+0x7ba2): undefined reference to `numroc_' DFT.c:(.text+0x7bc7): undefined reference to `numroc_' DFT.c:(.text+0x7cf8): undefined reference to `descinit_' DFT.c:(.text+0x7d25): undefined reference to `descinit_' DFT.c:(.text+0x7d52): undefined reference to `descinit_' DFT.o: In function `Allocate_Free_Cluster_NonCol': DFT.c:(.text+0x843d): undefined reference to `numroc_' DFT.c:(.text+0x8462): undefined reference to `numroc_' DFT.c:(.text+0x85bc): undefined reference to `descinit_' DFT.c:(.text+0x85e8): undefined reference to `descinit_' DFT.c:(.text+0x8614): undefined reference to `descinit_' DFT.c:(.text+0x870c): undefined reference to `numroc_' DFT.c:(.text+0x8731): undefined reference to `numroc_' DFT.c:(.text+0x883b): undefined reference to `descinit_' DFT.c:(.text+0x8867): undefined reference to `descinit_' DFT.c:(.text+0x8893): undefined reference to `descinit_' DFT.o: In function `Allocate_Free_Band_Col': DFT.c:(.text+0x9a0e): undefined reference to `numroc_' DFT.c:(.text+0x9a33): undefined reference to `numroc_' DFT.c:(.text+0x9b63): undefined reference to `descinit_' DFT.c:(.text+0x9b8f): undefined reference to `descinit_' DFT.c:(.text+0x9bbb): undefined reference to `descinit_' DFT.o: In function `Allocate_Free_Band_NonCol': DFT.c:(.text+0xaf7e): undefined reference to `numroc_' DFT.c:(.text+0xafa3): undefined reference to `numroc_' DFT.c:(.text+0xb144): undefined reference to `descinit_' DFT.c:(.text+0xb171): undefined reference to `descinit_' DFT.c:(.text+0xb19e): undefined reference to `descinit_' DFT.c:(.text+0xb298): undefined reference to `numroc_' DFT.c:(.text+0xb2bd): undefined reference to `numroc_' DFT.c:(.text+0xb3e9): undefined reference to `descinit_' DFT.c:(.text+0xb416): undefined reference to `descinit_' DFT.c:(.text+0xb443): undefined reference to `descinit_' Cluster_DFT_Col.o: In function `Cluster_DFT_Col': Cluster_DFT_Col.c:(.text+0x15ce): undefined reference to `pdgemm_' Cluster_DFT_Col.c:(.text+0x16a9): undefined reference to `pdgemm_' Cluster_DFT_Col.c:(.text+0x18c3): undefined reference to `pdgemm_' Cluster_DFT_NonCol.o: In function `Cluster_DFT_NonCol': Cluster_DFT_NonCol.c:(.text+0x160f): undefined reference to `pdgemm_' Cluster_DFT_NonCol.c:(.text+0x16e4): undefined reference to `pdgemm_' Cluster_DFT_NonCol.o:Cluster_DFT_NonCol.c:(.text+0x17b6): more undefined references to `pdgemm_' follow Cluster_DFT_NonCol.o: In function `Cluster_DFT_NonCol': Cluster_DFT_NonCol.c:(.text+0x2236): undefined reference to `pzgemm_' Band_DFT_Col.o: In function `Band_DFT_Col': Band_DFT_Col.c:(.text+0x19ea): undefined reference to `pzgemm_' Band_DFT_Col.c:(.text+0x1b47): undefined reference to `pzgemm_' Band_DFT_Col.c:(.text+0x4a6c): undefined reference to `pzgemm_' Band_DFT_Col.c:(.text+0x4bd1): undefined reference to `pzgemm_' Band_DFT_Col.o:Band_DFT_Col.c:(.text+0x4f29): more undefined references to `pzgemm_' follow TRAN_DFT.o: In function `TRAN_DFT': TRAN_DFT.c:(.text+0xd71): undefined reference to `numroc_' TRAN_DFT.c:(.text+0xd9e): undefined reference to `numroc_' TRAN_DFT.c:(.text+0xec6): undefined reference to `descinit_' TRAN_DFT.c:(.text+0xf03): undefined reference to `descinit_' TRAN_DFT.c:(.text+0xf40): undefined reference to `descinit_' TRAN_DFT_NC.o: In function `TRAN_DFT_NC': TRAN_DFT_NC.c:(.text+0xc4f): undefined reference to `numroc_' TRAN_DFT_NC.c:(.text+0xc7c): undefined reference to `numroc_' TRAN_DFT_NC.c:(.text+0xe0d): undefined reference to `descinit_' TRAN_DFT_NC.c:(.text+0xe4a): undefined reference to `descinit_' TRAN_DFT_NC.c:(.text+0xe87): undefined reference to `descinit_' TRAN_DFT_NC.c:(.text+0xf91): undefined reference to `numroc_' TRAN_DFT_NC.c:(.text+0xfbe): undefined reference to `numroc_' TRAN_DFT_NC.c:(.text+0x10e6): undefined reference to `descinit_' TRAN_DFT_NC.c:(.text+0x1123): undefined reference to `descinit_' TRAN_DFT_NC.c:(.text+0x1160): undefined reference to `descinit_' Band_DFT_Col_Optical_ScaLAPACK.o: In function `Band_DFT_Col_Optical_ScaLAPACK': Band_DFT_Col_Optical_ScaLAPACK.c:(.text+0xe5e): undefined reference to `numroc_' Band_DFT_Col_Optical_ScaLAPACK.c:(.text+0xe8b): undefined reference to `numroc_' Band_DFT_Col_Optical_ScaLAPACK.c:(.text+0xfb8): undefined reference to `descinit_' Band_DFT_Col_Optical_ScaLAPACK.c:(.text+0x117e): undefined reference to `numroc_' Band_DFT_Col_Optical_ScaLAPACK.c:(.text+0x11ab): undefined reference to `numroc_' Band_DFT_Col_Optical_ScaLAPACK.c:(.text+0x12d8): undefined reference to `descinit_' Band_DFT_Col_Optical_ScaLAPACK.c:(.text+0x130c): undefined reference to `descinit_' Band_DFT_Col_Optical_ScaLAPACK.c:(.text+0x1340): undefined reference to `descinit_' Band_DFT_Col_Optical_ScaLAPACK.c:(.text+0x38ac): undefined reference to `pzgemm_' Band_DFT_Col_Optical_ScaLAPACK.c:(.text+0x3a11): undefined reference to `pzgemm_' Band_DFT_Col_Optical_ScaLAPACK.c:(.text+0x688c): undefined reference to `pzgemm_' Band_DFT_Col_Optical_ScaLAPACK.c:(.text+0x69f4): undefined reference to `pzgemm_' Band_DFT_Col_Optical_ScaLAPACK.c:(.text+0x7164): undefined reference to `pzgemm_' Band_DFT_Col_Optical_ScaLAPACK.o:Band_DFT_Col_Optical_ScaLAPACK.c:(.text+0x7e70): more undefined references to `pzgemm_' follow Cluster_DFT_Optical_ScaLAPACK.o: In function `Cluster_collinear_Optical': /home/nj/Program/openmx3.9/source/Cluster_DFT_Optical_ScaLAPACK.c:543: undefined reference to `pdgemm_' /home/nj/Program/openmx3.9/source/Cluster_DFT_Optical_ScaLAPACK.c:552: undefined reference to `pdgemm_' /home/nj/Program/openmx3.9/source/Cluster_DFT_Optical_ScaLAPACK.c:590: undefined reference to `pdgemm_' /opt/intel/compilers_and_libraries_2018.1.148/linux/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.so: undefined reference to `ompi_mpi_comm_null' /opt/intel/compilers_and_libraries_2018.1.148/linux/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.so: undefined reference to `MPI_Comm_f2c' /opt/intel/compilers_and_libraries_2018.1.148/linux/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.so: undefined reference to `ompi_mpi_double' /opt/intel/compilers_and_libraries_2018.1.148/linux/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.so: undefined reference to `ompi_mpi_dblcplex' /opt/intel/compilers_and_libraries_2018.1.148/linux/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.so: undefined reference to `ompi_mpi_packed' /opt/intel/compilers_and_libraries_2018.1.148/linux/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.so: undefined reference to `ompi_mpi_op_max' /opt/intel/compilers_and_libraries_2018.1.148/linux/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.so: undefined reference to `ompi_mpi_op_maxloc' /opt/intel/compilers_and_libraries_2018.1.148/linux/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.so: undefined reference to `ompi_mpi_op_min' /opt/intel/compilers_and_libraries_2018.1.148/linux/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.so: undefined reference to `ompi_mpi_byte' /opt/intel/compilers_and_libraries_2018.1.148/linux/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.so: undefined reference to `ompi_mpi_comm_world' /opt/intel/compilers_and_libraries_2018.1.148/linux/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.so: undefined reference to `ompi_mpi_float' /opt/intel/compilers_and_libraries_2018.1.148/linux/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.so: undefined reference to `ompi_request_null' /opt/intel/compilers_and_libraries_2018.1.148/linux/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.so: undefined reference to `ompi_mpi_cplex' /opt/intel/compilers_and_libraries_2018.1.148/linux/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.so: undefined reference to `ompi_mpi_unsigned_short' /opt/intel/compilers_and_libraries_2018.1.148/linux/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.so: undefined reference to `MPI_Comm_c2f' /opt/intel/compilers_and_libraries_2018.1.148/linux/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.so: undefined reference to `ompi_mpi_double_int' /opt/intel/compilers_and_libraries_2018.1.148/linux/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.so: undefined reference to `ompi_mpi_int' /opt/intel/compilers_and_libraries_2018.1.148/linux/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.so: undefined reference to `ompi_mpi_long_long_int' /opt/intel/compilers_and_libraries_2018.1.148/linux/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.so: undefined reference to `ompi_mpi_integer' /opt/intel/compilers_and_libraries_2018.1.148/linux/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.so: undefined reference to `ompi_mpi_dblprec' /opt/intel/compilers_and_libraries_2018.1.148/linux/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.so: undefined reference to `MPI_Type_f2c' /opt/intel/compilers_and_libraries_2018.1.148/linux/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.so: undefined reference to `MPI_Op_f2c' /opt/intel/compilers_and_libraries_2018.1.148/linux/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.so: undefined reference to `ompi_mpi_ub' /opt/intel/compilers_and_libraries_2018.1.148/linux/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.so: undefined reference to `ompi_mpi_op_sum' /opt/intel/compilers_and_libraries_2018.1.148/linux/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.so: undefined reference to `MPI_Op_c2f' /opt/intel/compilers_and_libraries_2018.1.148/linux/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.so: undefined reference to `ompi_mpi_real' /opt/intel/compilers_and_libraries_2018.1.148/linux/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.so: undefined reference to `MPI_Type_c2f' make: *** [openmx] Error 1 Any help will be appreciated. Thanks Best regards, Xiaoxiong

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Re: Error in compiling openmx3.9 ( No.1 ) Date: 2020/01/14 11:50 Name: Naoya Yamaguchi Hi, Can you try to add "-lmkl_scalapack_lp64"? Regards, Naoya Yamaguchi Re: Error in compiling openmx3.9 ( No.2 ) Date: 2020/01/18 16:31 Name: Xiaoxiong  <wangxxzj@gmail.com> Dear Naoya Yamaguchi, Thanks for your advice. Regards, Xiaoxiong

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