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Error in installing openmx with intel mpi compiler and mkl
Date: 2019/12/17 16:33
Name: Chen

Dear developers,

Sorry for bothering. I need your help to install openmx. I got following errors when I was installing the program with intel mpi compiler and mkl libs.

icc: error #10236: File not found: 'elpa1.o'
icc: error #10236: File not found: 'solve_evp_real.o'
icc: error #10236: File not found: 'solve_evp_complex.o'
icc: error #10236: File not found: 'mod_precision.o'
icc: error #10236: File not found: 'elpa_utilities.o'
icc: error #10236: File not found: 'elpa1_compute_real.o'
icc: error #10236: File not found: 'elpa1_compute_complex.o'
icc: error #10236: File not found: 'aligned_mem.o'
icc: error #10236: File not found: 'elpa2_determine_workload.o'
icc: error #10236: File not found: 'mod_redist_band_real.o'
icc: error #10236: File not found: 'mod_redist_band_complex.o'
icc: error #10236: File not found: 'mod_pack_unpack_cpu_real.o'
icc: error #10236: File not found: 'mod_pack_unpack_cpu_complex.o'
icc: error #10236: File not found: 'real.o'
icc: error #10236: File not found: 'complex.o'
icc: error #10236: File not found: 'mod_single_hh_trafo_real.o'
icc: error #10236: File not found: 'mod_compute_hh_trafo_real.o'
icc: error #10236: File not found: 'mod_compute_hh_trafo_complex.o'
icc: error #10236: File not found: 'elpa2_compute_real.o'
icc: error #10236: File not found: 'elpa2_compute_complex.o'
icc: error #10236: File not found: 'elpa_solve_evp_real_2stage_double_impl.o'
icc: error #10236: File not found: 'elpa_solve_evp_complex_2stage_double_impl.o'

The makefile contains following settings:

CC = /opt/intel/impi/5.0.3.048/bin64/mpiicc -O3 -openmp -I/opt/intel/composer_xe_2015.2.164/mkl/include/fftw -I/opt/intel/composer_xe_2015.2.164/mkl/include
FC = /opt/intel/impi/5.0.3.048/bin64/mpif90 -O3 -openmp -I/opt/intel/composer_xe_2015.2.164/mkl/include/fftw -I/opt/intel/composer_xe_2015.2.164/mkl/include

IFORTROOT = /opt/intel/composer_xe_2015.2.164
MKLROOT = $(IFORTROOT)/mkl
MKL_PATH=$(MKLROOT)/lib/intel64
LIB= -Wl,--start-group $(MKL_PATH)/libmkl_intel_lp64.a $(MKL_PATH)/libmkl_core.a $(MKL_PATH)/libmkl_intel_thread.a -Wl,--end-group $(IFORTROOT)/compiler/lib/intel64/libiomp5.a $(IFORTROOT)/compiler/lib/intel64/libintlc.so.5 -lpthread -limf -lm -lifcore -L/opt/intel/composer_xe_2015.2.164/mkl/interfaces/fftw3xf/libfftw3xf_intel.a -L/opt/intel/impi/5.0.3.048/lib64/libmpi.a

I tried openmx, but failed either with different errors.

Any suggestion will be appreciated.

Best regards,

Chen
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Re: Error in installing openmx with intel mpi compiler and mkl ( No.1 )
Date: 2019/12/17 16:38
Name: Chen

Sorry for forgetting to mention that I am trying to install openmx3.9.
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Re: Error in installing openmx with intel mpi compiler and mkl ( No.2 )
Date: 2019/12/17 20:21
Name: T. Ozaki

Hi,

The page 10 in the following PDF file may help you:
http://www.openmx-square.org/tech_notes/OpenMX-Compile.pdf

Regards,

TO
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Re: Error in installing openmx with intel mpi compiler and mkl ( No.3 )
Date: 2019/12/19 10:03
Name: Chen

Dear Prof. Ozaki,

Many thanks for the response. The errors are gone when I change mpif90 to mpiifort. The compilation finished without any error or warning. However, I got errors when I run openmx, which are related to mpi.

PMPI_Comm_size(124): MPI_Comm_size(comm=0x5b, size=0x1323c94) failed
PMPI_Comm_size(78).: Invalid communicator
Fatal error in PMPI_Comm_size: Invalid communicator, error stack:
PMPI_Comm_size(124): MPI_Comm_size(comm=0x5b, size=0x1323c94) failed
PMPI_Comm_size(78).: Invalid communicator
...

I added -I/opt/intel/impi/5.0.3.048/include64 to CC and FC. But, it didn't help. The settings of my makefile are following.

CC = /opt/intel/impi/5.0.3.048/bin64/mpiicc -O3 -openmp -I/opt/intel/composer_xe_2015.2.164/mkl/include/fftw -I/opt/intel/composer_xe_2015.2.164/mkl/include -I/opt/intel/impi/5.0.3.048/include64
FC = /opt/intel/impi/5.0.3.048/bin64/mpiifort -O3 -openmp -I/opt/intel/composer_xe_2015.2.164/mkl/include/fftw -I/opt/intel/composer_xe_2015.2.164/mkl/include -I/opt/intel/impi/5.0.3.048/include64

IFORTROOT = /opt/intel/composer_xe_2015.2.164
MKLROOT = $(IFORTROOT)/mkl
MKL_PATH=$(MKLROOT)/lib/intel64
LIB= -L/opt/intel/composer_xe_2015.2.164/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_core -lmkl_intel_thread -lmkl_scalapack_lp64 -lmkl_blacs_lp64 -L/opt/intel/composer_xe_2015.2.164/compiler/lib/intel64/ -liomp5 -lpthread -limf -lifcore -lm -L/opt/intel/composer_xe_2015.2.164/compiler/lib/intel64/libintlc.so.5 -L/opt/intel/composer_xe_2015.2.164/mkl/interfaces/fftw3xf/ -lfftw3xf_intel -L/opt/intel/impi/5.0.3.048/lib64/ -lmpi

I didn't find any lib looks like *mpi_f77* or *mpi_f90* under /opt/intel/composer_xe_2015.2.164/compiler/lib/intel64/ or /opt/intel/impi/5.0.3.048/lib64/.

Any suggestion will be appreciated.

Best regards,

Chen


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Re: Error in installing openmx with intel mpi compiler and mkl ( No.4 )
Date: 2019/12/19 10:54
Name: T. Ozaki

Hi,

This may happen when different MPI implementations are mixed up for the compilation
and linking, and seems to be discussed at many places:

https://stackoverflow.com/questions/33176592/pmpi-comm-rank-invalid-communicator
http://oldsite.berkeleygw.org/?q=node/388
https://software.intel.com/en-us/forums/intel-clusters-and-hpc-technology/topic/611013

I hope it will help you.

Regards,

TO
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Re: Error in installing openmx with intel mpi compiler and mkl ( No.5 )
Date: 2020/01/13 18:07
Name: Chen

Dear Prof. Ozaki,

Many thanks for your reply. I eventually got openmx installed. Tests are the same as my old calculations. The key settings in my makefile using the latest intel mkl and mpi are following.

CC = mpiicc -O3 -qopenmp -I/opt/intel/compilers_and_libraries_2020.0.166/linux/mkl/include -I/opt/intel/compilers_and_libraries_2020.0.166/linux/mkl/include/fftw
FC = mpiifort -O3 -qopenmp -I/opt/intel/compilers_and_libraries_2020.0.166/linux/mkl/include/fftw


LIB= -L/opt/intel/compilers_and_libraries_2020.0.166/linux/mkl/lib/intel64 -lmkl_blacs_intelmpi_lp64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_core -lmkl_intel_thread -lpthread -lifcore -L/opt/intel/compilers_and_libraries_2020.0.166/linux/compiler/lib/intel64 -liomp5 -L/opt/intel/compilers_and_libraries_2020.0.166/linux/mkl/interfaces/fftw3xf -lfftw3xf_intel

Hope this will help others.

Best regards,

M. Chen
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