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Compilation Error: openmx 3.9 Date: 2021/02/12 22:06 Name: Renato Dear OpenMx developers, I am trying to install openmx3.9 using Intel Compilers and MKL Library: Currently Loaded Modules: 1) intel/19.0.3.199 I am setting: MKLROOT = /opt/intel/compilers_and_libraries_2019.3.199/linux/mkl CC = mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/compilers_and_libraries_2019.3.199/linux/mkl/include/fftw FC = mpiifort -O3 -xHOST -ip -no-prec-div -qopenmp LIB= -L/opt/intel/compilers_and_libraries_2019.3.199/linux/mkl/lib/intel64/ -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 -mkl=parallel -liomp5 -lpthread -lm -ldl -lifcore By executing the "make all" command, I have encountered some warnings: 1) TRAN_Channel_Output.c(400): warning #303: explicit type is missing ("int" assumed) TRAN_Output_ChannelCube( ^ 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 mpiifort -O3 -xHOST -ip -no-prec-div -qopenmp -I./elpa-2018.05.001 -c ./elpa-2018.05.001/elpa1_compute_complex.F90 ^[[Bprecision_macros.h(237): #warning: keyword redefined: PRECISION .... The code "openmx" seems to be properly compiled: cp example_mpi_spawn ../work/example_mpi_spawn mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/compilers_and_libraries_2019.3.199/linux/mkl/include/fftw -I./elpa-2018.05.001 -g gcube2oned.c -o gcube2oned cp openmx DosMain jx analysis_example esp polB calB Z2FH bandgnu13 bin2txt cube2xsf intensity_map md2axsf tp kSpin BandDispersion ADenBand FermiLoop GridCalc MulPOnly MulPCalc example_mpi_spawn gcube2oned ../work/ However, if try to run the a test calculation as: % mpirun -np 1 ./openmx Methane.dat > met.std & I get an error: [1] 1475587 [3447863@aguia4:/scratch/3447863/teste/openmx3.9/work]$ Abort(1094543) on node 0 (rank 0 in comm 0): Fatal error in PMPI_Init: Other MPI error, error stack: MPIR_Init_thread(649)......: MPID_Init(863).............: MPIDI_NM_mpi_init_hook(705): OFI addrinfo() failed (ofi_init.h:705:MPIDI_NM_mpi_init_hook:No data available) Please, what must I change in the parameters CC, FC, and LIB to fix the problem? Thank you all in advance, Renato

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Re: Compilation Error: openmx 3.9 ( No.1 ) Date: 2021/03/02 21:05 Name: Naoya Yamaguchi Hi, If you use the Intel MPI 2019, you may find solution from https://community.intel.com/t5/Intel-oneAPI-HPC-Toolkit/New-MPI-error-with-Intel-2019-1-unable-to-run-MPI-hello-world/td-p/1158382 Regards, Naoya Yamaguchi Re: Compilation Error: openmx 3.9 ( No.2 ) Date: 2021/03/04 11:47 Name: Renato Dear Naoya Yamaguchi, Thank you very much for your response. I appreciate your attention and support. Indeed, with the link you sent I could solve my problem. Regards, Renato

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