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WSL installation error of OpenMX3.9
Date: 2022/04/06 00:07
Name: Lingzhi Zhang

Dear OpenMX Community,

I'm trying to install OpenMX3.9 in WSL. My system is Ubuntu 20.04.

My makefile is below.

CC = mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I${MKLROOT}/include -I${MKLROOT}/include/fftw
FC = mpiifort -O3 -xHOST -ip -no-prec-div -qopenmp
LIB= -L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lifcore -lmkl_blacs_intelmpi_lp64 -liomp5 -lpthread -lm -ldl

*****(ignored part)

LIBELPADIR = ./elpa-2018.05.001

OBJS += mod_precision.o elpa_utilities.o\
elpa1_compute_real.o elpa1_compute_complex.o\
aligned_mem.o elpa2_determine_workload.o\
mod_redist_band_real.o mod_redist_band_complex.o\
mod_pack_unpack_cpu_real.o mod_pack_unpack_cpu_complex.o\
real.o complex.o\
mod_single_hh_trafo_real.o mod_compute_hh_trafo_real.o mod_compute_hh_trafo_complex.o\
elpa2_compute_real.o elpa2_compute_complex.o \
elpa_solve_evp_real_2stage_double_impl.o elpa_solve_evp_complex_2stage_double_impl.o\

CC += -I$(LIBELPADIR)
FC += -I$(LIBELPADIR)



The compiling of C++ part is normal. But when compiling the fortran part, errors occcured. The error informatin is below

mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/mnt/f/Code/Software/intel/oneapi/mkl/2022.0.2/include -I/mnt/f/Code/Software/intel/oneapi/mkl/2022.0.2/include/fftw -I./elpa-2018.05.001 -c jx.c
./elpa-2018.05.001/elpa_solve_evp_real_2stage_double_impl.F90(67): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [ELPA2_COMPUTE_REAL]
use elpa2_compute_real
-------^
./elpa-2018.05.001/elpa_solve_evp_real_2stage_double_impl.F90(466): error #6632: Keyword arguments are invalid without an explicit interface. [SUCCESS]
nrThreads, success=success, kernel=kernel)
------------------^
./elpa-2018.05.001/elpa_solve_evp_real_2stage_double_impl.F90(466): error #6632: Keyword arguments are invalid without an explicit interface. [KERNEL]
nrThreads, success=success, kernel=kernel)
-----------------------------------^
compilation aborted for ./elpa-2018.05.001/elpa_solve_evp_real_2stage_double_impl.F90 (code 1)
make: *** [makefile:1022: elpa_solve_evp_real_2stage_double_impl.o] Error 1
make: *** Waiting for unfinished jobs....
jx.c(85): warning #266: function "read_scfout" declared implicitly
read_scfout(argv);


I'm not very familiar with fortran. I guess that the error 7002 was the key problem. But I have checked the source folder and found the Module elpa2_compute_real exits in the folder elpa-2018.05.001 which was added in LIBELPADIR above.

^
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Re: WSL installation error of OpenMX3.9 ( No.1 )
Date: 2022/04/06 01:32
Name: Naoya Yamaguchi

Hi,

You can get a deb file of the OpenMX from
https://github.com/Ncmexp2717/OpenMX-deb

If you use it, you can skip editing `makefile`.
Please see the detail in the above URL.
Through the deb file, `openmx` is installed on `/usr/local/bin`.
Therefore, you can run it with a `openmx` command as follows.
$ openmx Methane.dat
or
$ mpiexec -n 2 openmx Methane.dat -nt 1

Regards,
Naoya Yamaguchi
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Re: WSL installation error of OpenMX3.9 ( No.2 )
Date: 2022/04/06 11:01
Name: Lingzhi Zhang  <lingzhi@foxmail.com>

Dear Naoya Yamaguchi,

Thanks very much for your answering. Now it's ok to run OpenMX.

With best regards
Lingzhi Zhang
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