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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/

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)

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:
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,
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Re: Compilation Error: openmx 3.9 ( No.1 )
Date: 2021/03/02 21:05
Name: Naoya Yamaguchi


If you use the Intel MPI 2019, you may find solution from

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.


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