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OpenMX installation (library in cluster machine)
Date: 2025/02/26 16:58
Name: Amal

Dear Contributors,
I am trying to install openmx in cluster machine with a shared library. I set MKL, CC, FC and LIB as follows :
MKLROOT = /opt/intel/mkl

                                                             
CC = mpicc -O3 -fopenmp -march=native -I/opt/intel/mkl/include/fftw -I/opt/intel/mkl/\
include -I./elpa-2018.05.001

FC = mpif90 -O3 -march=native -fopenmp
                                                                 
LIB = -L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_intel_thre\
ad -lmkl_core -lmkl_blacs_openmpi_lp64 -lmpi -liomp5 -lpthread -lm -ldl -L/work/tftpb\
oot/ucgwb/root/usr/lib64 -losmcomp -lnsl

with the linking :

# LD_LIBRARY_PATH for dynamic linking                                               
export LD_LIBRARY_PATH = /work/tftpboot/ucgwb/root/opt/rh/gcc-toolset-10/root/usr/lib\
/gcc/x86_64-redhat-linux/10:$LD_LIBRARY_PATH

I have my lnsl and libosmcomp here :
/usr/lib64/libosmcomp.so.5.0.1
/work/tftpboot/ucgwb/root/usr/lib64/libnsl.so.2.0.0

However, I keep obtaining this error message :
/usr/bin/ld: cannot find -losmcomp
/usr/bin/ld: cannot find -lnsl
collect2: error: ld returned 1 exit status
make: *** [makefile:194: openmx] Error 1

I try to compile by :
mpicc -O3 -fopenmp -march=native -I/opt/intel/mkl/include/fftw -I/opt/intel/mkl/include -I./elpa-2018.05.001 -L~/local/lib64 -losmcomp -lnsl -o openmx openmx.o functions.o

still the error remains.

I am looking forward to your kind assistance regarding this.

Sincerely
Amal
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Re: OpenMX installation (library in cluster machine) ( No.1 )
Date: 2025/02/27 13:59
Name: Naoya Yamaguchi

Hi,

Please see https://www.openmx-square.org/forum/patio.cgi?mode=view&no=3341 .

Regards,
Naoya Yamaguchi
メンテ
Re: OpenMX installation (library in cluster machine) ( No.2 )
Date: 2025/02/27 15:57
Name: Amal

Dear Yamaguchi-sensei,
Thank you for your prompt response. I have followed the thread you suggested and modified the library as below :

MKLROOT = /opt/intel/oneapi/mkl/2025.0/
CC = mpiicx -O3 -xHOST -qopenmp -fcommon -Wno-error=implicit-function-declaration -Wno-error=implicit-int -I$(MKLROOT)/include/fftw
FC = mpiifx -O3 -xHOST -qopenmp
LIB= -L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lmkl_blacs_intelmpi_lp64 -liomp5 -lpthread -lifcore -lm -ldl

However, I received another error for the icx :

mpiicx -O3 -xHOST -qopenmp -fcommon -Wno-error=implicit-function-declaration -Wno-error=implicit-int -I/opt/intel/oneapi/mkl/2025.0/  /include/fftw -I./elpa-2018.05.001 -c openmx.c
/home/opt/intel/oneapi/mpi/2021.13/bin/mpiicx: line 552: icx: command not found
make: *** [makefile:198: openmx.o] Error 127

I wish you could assist me with this.

Regards,
Amal
メンテ
Re: OpenMX installation (library in cluster machine) ( No.3 )
Date: 2025/02/27 18:00
Name: Naoya Yamaguchi

Dear Amal,

From the message in the error `/home/opt/intel/oneapi/mpi/2021.13/bin/mpiicx:`, it appears that you are trying to use an existing oneAPI in your system instead of a newly installed oneAPI.

If you use an old oneAPI (2021.13), how about following the instruction for CC, FC, and LIB on p. 21 of https://www.openmx-square.org/Installation_OpenMX_WSL_EN.pdf ?
Please remove the line of `MKLROOT = /opt/intel/oneapi/mkl/2025.0/` if `MKLROOT` is set in your system.

Regards,
Naoya Yamaguchi
メンテ
Re: OpenMX installation (library in cluster machine) ( No.4 )
Date: 2025/02/27 18:51
Name: Amal

Dear Yamaguchi-sensei,
Thank you for your prompt response. I have followed the thread you suggested and modified the library as below :

MKLROOT = /opt/intel/oneapi/mkl/2025.0/
CC = mpiicx -O3 -xHOST -qopenmp -fcommon -Wno-error=implicit-function-declaration -Wno-error=implicit-int -I$(MKLROOT)/include/fftw
FC = mpiifx -O3 -xHOST -qopenmp
LIB= -L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lmkl_blacs_intelmpi_lp64 -liomp5 -lpthread -lifcore -lm -ldl

However, I received another error for the icx :

mpiicx -O3 -xHOST -qopenmp -fcommon -Wno-error=implicit-function-declaration -Wno-error=implicit-int -I/opt/intel/oneapi/mkl/2025.0/  /include/fftw -I./elpa-2018.05.001 -c openmx.c
/home/opt/intel/oneapi/mpi/2021.13/bin/mpiicx: line 552: icx: command not found
make: *** [makefile:198: openmx.o] Error 127

I wish you could assist me with this.

Regards,
Amal
メンテ
Re: OpenMX installation (library in cluster machine) ( No.5 )
Date: 2025/02/27 21:47
Name: Naoya Yamaguchi

Dear Amal,

You have replied with exactly the same information, but surely follow my instructions in No. 3 to try installing it.

Regards,
Naoya Yamaguchi
メンテ
Re: OpenMX installation (library in cluster machine) ( No.6 )
Date: 2025/03/02 20:01
Name: Amal

Dear Yamaguchi-sensei,
I am sorry for the inconvenience. I did not realize that I made another response.

I have made the change as you suggested by using this lib :
MKLROOT = /opt/intel/oneapi/mkl/2021.3.0/
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

However, the problem remains. The system can not find either icc nor icx, by this error :
mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/oneapi/mkl/2021.3.0//include -I/opt/intel/oneapi/mkl/2021.3.0//include/fftw -I./elpa-2018.05.001 -c openmx.c /opt/intel/compilers_and_libraries_2018.5.274/linux/mpi/intel64/bin/mpiicc: line 619: icc: command not found
make: *** [makefile:213: openmx.o] Error 127

I am currently trying to download the updated version of the compiler. However, I am not sure if it can solve my problem.
Therefore, I wish you could assist me any further regarding this matter.


Sincerely,
Amal
メンテ
Re: OpenMX installation (library in cluster machine) ( No.7 )
Date: 2025/03/03 13:51
Name: Naoya Yamaguchi

Dear Amal,

Installation of the latest Intel oneAPI is essentially the same as the procedure in pp.11--18 of https://www.openmx-square.org/Installation_OpenMX_WSL_EN.pdf .
If you have any problems with its installation, you can ask questions in the Intel community.

Regards,
Naoya Yamaguchi
メンテ
Re: OpenMX installation (library in cluster machine) ( No.8 )
Date: 2025/03/03 19:39
Name: Amal

Dear Yamaguchi-sensei,
Thank you very much for your response. I will explore any further about intel compiler by myself and ask in the community if it is needed.

Regards,
Amal
メンテ

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