Installation problem in Ubuntu 24.04.1 LTS

Top Page > Browsing

Installation problem in Ubuntu 24.04.1 LTS

Date: 2024/12/25 19:31
Name: Md Aktar Hoosain <aktarbinmotiur@kgpian.iitkgp.ac.in>: Hi openmx community,
I am new in openmx trying to install in my Ubuntu 24.04.1 LTS system but getting this error
/usr/bin/ld: Cluster_DFT_Optical_ScaLAPACK.o:/home/saikat/software/openmx3.9/source/exx_interface_openmx.h:10: multiple definition of `g_exx'; openmx.o:(.bss+0x462a0): first defined here
/usr/bin/ld: Cluster_DFT_Optical_ScaLAPACK.o:/home/saikat/software/openmx3.9/source/openmx_common.h:118: multiple definition of `MPI_COMM_WORLD1'; openmx.o:(.bss+0x462a8): first defined here
collect2: error: ld returned 1 exit status
make: *** [makefile:226: openmx] Error 1

I am using the makefile
MKLROOT = /opt/intel/oneapi/mkl/2025.0

CC = mpicc -O3 -ffast-math -fopenmp -I/usr/local/include -I${MKLROOT}/include
FC = mpif90 -O3 -ffast-math -fopenmp -I${MKLROOT}/include
LIB = -L/usr/local/lib -lfftw3 \
-L${MKLROOT}/lib/intel64 \
-lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_gnu_thread \
-lmkl_core -lmkl_blacs_intelmpi_lp64 \
-lpthread -lm -ldl -lgfortran
I would be very if any can help to solve this issue.

Page: [1]

Re: Installation problem in Ubuntu 24.04.1 LTS ( No.1 )

Date: 2024/12/25 23:12
Name: Naoya Yamaguchi

Hi,

You can refer to the Ubuntu part of https://www.openmx-square.org/Installation_OpenMX_WSL_EN.pdf .
The content is a bit dated, but you can generally follow the instructions above.

Regards,
Naoya Yamaguchi

Re: Installation problem in Ubuntu 24.04.1 LTS ( No.2 )

Date: 2024/12/26 23:27
Name: Md Aktar Hoosain <aktarbinmotiur@kgpian.iitkgp.ac.in>

Dear Naoya,

Thank you for your prompt reply. I have followed the steps mentioned in the documentation you referenced. I have installed the following Intel compilers:
intel-oneapi-base-toolkit-2025.0.1.46_offline.sh
intel-oneapi-hpc-toolkit-2025.0.1.47_offline.sh

My makefile is configured as follows:
MKLROOT = /opt/intel/oneapi/mkl/2025.0/
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, I am encountering the following error during compilation:
mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/oneapi/mkl/2025.0//include -I/opt/intel/oneapi/mkl/2025.0//include/fftw -I./elpa-2018.05.001 -c openmx.c
/opt/intel/oneapi/mpi/2021.14/bin/mpiicx: 1: eval: icc: not found
make: *** [makefile:227: openmx.o] Error 127
It seems that the compiler icc is not being found during the build process. Could you please advise me on how to resolve this issue?

Thank you for your time and consideration. I would greatly appreciate your help.

Best regards,
Aktar

Re: Installation problem in Ubuntu 24.04.1 LTS ( No.3 )

Date: 2024/12/27 13:27
Name: Naoya Yamaguchi

Dear Aktar,

I had forgotten that that was old information.

Please follow No.6 of the following thread.
https://www.openmx-square.org/forum/patio.cgi?mode=view&no=3214

Regards,
Naoya Yamaguchi

Re: Installation problem in Ubuntu 24.04.1 LTS ( No.4 )

Date: 2024/12/27 14:21
Name: Md Aktar Hoosain <aktarbinmotiur@kgpian.iitkgp.ac.in>

Dear Naoya,

Thank you for your helpful suggestions; I will try those steps.

In the meantime, I also attempted compiling OpenMX using different libraries, including LAPACK, ScaLAPACK, and OpenMPI, following the procedure outlined in https://sites.google.com/site/ytl821/home/codes document. The compilation was successful.

However, when running a test with the example input file Cr2.dat, I encountered the following error:
[saikat:50217] *** Process received signal ***
[saikat:50217] Signal: Segmentation fault (11)
[saikat:50217] Signal code: Address not mapped (1)
[saikat:50217] Failing at address: (nil)
[saikat:50217] [ 0] /lib/x86_64-linux-gnu/libc.so.6(+0x45320)[0x76a71d045320]
[saikat:50217] [ 1] /lib/x86_64-linux-gnu/libc.so.6(setvbuf+0x21)[0x76a71d088561]
Could you please analyze this issue and provide suggestions for resolving it?

Thank you for your time and assistance.

Best regards,
Aktar

Re: Installation problem in Ubuntu 24.04.1 LTS ( No.5 )

Date: 2024/12/27 17:16
Name: Naoya Yamaguchi

Dear Aktar,

Its runtime errors are often caused by improper use of the MPI library. For example, you may be using a different version of `mpirun` or `mpiexec` than the MPI library you compiled.
If there is no special use, it is safe to use oneAPI.

Regards,
Naoya Yamaguchi

Re: Installation problem in Ubuntu 24.04.1 LTS ( No.6 )

Date: 2024/12/29 00:42
Name: Md Aktar Hoosain <aktarbinmotiur@kgpian.iitkgp.ac.in>

Dear Naoya,

Thank you for your time and assistance. I have successfully compiled the program using latest Intel oneAPI, and the test runs are now completing successfully.

Best regards,
Aktar

Page: [1]