Prof. Dr. Ademir Camargo

The following commands will guide you compiling cmd 4.3 on Oracle Linux 8.7 (wsl) . This compilation was done on Galaxy Book 2 Pro with ifx (the new intel fortran compile), openmpi 4.1.1, and mkl library.

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>> sudo dnf upgrade

>> sudo dnf upgrade (execute it again to complete the upgrade system)

>> sudo dnf install git

>> sudo dnf install gcc.x86_64

>> sudo dnf install gcc-c++.x86_64

Download intel fortran compiler and mkl library from:

https://www.intel.com/content/www/us/en/developer/tools/oneapi/fortran-compiler-download.html?operatingsystem=linux&distribution-linux=offline

https://www.intel.com/content/www/us/en/developer/tools/oneapi/onemkl-download.html?operatingsystem=linux&linux-install=offline

>> cp /mnt/c/Users/ajc/Downloads/intel-fortran-compiler-2025.0.1.41_offline.sh ./

>> cp /mnt/c/Users/ajc/Downloads/intel-onemkl-2025.0.1.16_offline.sh ./

>> sudo ./intel-onemkl-2025.0.1.16_offline.sh

>> sudo ./intel-fortran-compiler-2025.0.1.41_offline.sh

>> sudo rm -rf /opt/intel/oneapi/mpi/ (To avoid conflict w/ openmpi)

>> echo 'source /opt/intel/oneapi/setvars.sh' >> .bashrc

>> source .bashrc (To setting the environment variable)

>> echo $MKLROOT

Answer: /opt/intel/oneapi/mkl/2025.0

>> cp /mnt/c/Users/ajc/Downloads/openmpi-4.1.7.tar.gz ./

>> tar xzvf openmpi-4.1.7.tar.gz

>> sudo dnf install make.x86_64

>> sudo dnf install subversion

>> ./configure --prefix=/usr/local FC=ifx F77=ifx

>> make

>> sudo make install

>> mpirun --version

mpirun (Open MPI) 4.1.7

Report bugs to http://www.open-mpi.org/community/help/

 

>> sudo vi /etc/ld.so.conf.d/openmpi.conf

write inside openmpi.conf file: /usr/local/lib

>> sudo ldconfig

>> git clone https://github.com/OpenCPMD/CPMD.git

>> cd CPMD

>> ./configure.sh LINUX-AMD64-INTEL-MPI

>> vi Makefile

Replace LFLAGS = -static-intel -mkl=sequential

by LFLAGS = -static-intel -qmkl=sequential

-mkl works but it is deprecated.

If you wish, you can remove the option -traditional in the flag CPP = fpp -P -traditional. This is a bad option for the ifx compiler.

>> make

>> echo 'export PATH=/home/ajc/CPMD/bin/:$PATH' >> .bashrc

>> source .bashrc

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3. Compiling cpmd-4.3 on Oracle Linux 9.5 on wsl (book 2 pro)

 

Install the Oracle Linux 9.5 on your laptop (e.g., galaxy book 2 pro) on wsl version 2.5.7 (Windows Subsystem for Linux):

>> vim .bashrc

# User specific aliases and functions

  PS1='\u@ol9.5\w >> ' (I like this prompt!!!:))

After installing, execute the following commands to update the oracle linux 9.5:

>> source .bashrc

>> sudo dnf upgrade

>> sudo dnf install git (to get later the cpmd program latest version)

>> sudo dnf groupinstall "Development Tools"

>> sudo dnf install gcc

>> sudo dnf install gcc-c++

>> sudo dnf install gcc-gfortran

>> ldconfig -p | grep libgfortran

        libgfortran.so.5 (libc6,x86-64) => /lib64/libgfortran.so.5

>> sudo dnf install make

>> cp /mnt/c/Users/ajc/Downloads/openmpi-5.0.7.tar.gz ./

>> tar -xzvf openmpi-5.0.7.tar.gz

>> cd openmpi-5.0.7

>> sudo dnf install -y hwloc.x86_64 hwloc-libs.x86_64

>> ./configure --prefix=/usr/local

>> make -j$(4) (Here, I'm using four processes for compilation)

>> su (To install as superuser)

# make install 

>> mpirun –version

mpirun (Open MPI) 5.0.7

 

Report bugs to https://www.open-mpi.org/community/help/

This message shows that openmpi is working fine.

>> sudo vi /etc/ld.so.conf.d/openmpi.conf

write inside openmpi.conf file: /usr/local/lib

>> sudo ldconfig

Now, install lapack-devel

>> sudo dnf search lapack-devel

Last metadata expiration check: 0:32:25 ago on Sun 01 Jun 2025 10:29:15 AM -03.

No matches found

So, we need to compile it manualy:

 

>> sudo dnf groupinstall "Development Tools" (if not installed)

>> sudo dnf install cmake gcc-gfortran       (if not installed)

 

>> mkdir ~/src && cd ~/src

>> wget https://github.com/Reference-LAPACK/lapack/archive/refs/tags/v3.10.1.tar.gz

>> tar -xzvf v3.10.1.tar.gz && cd lapack-3.10.1

>> mkdir build && cd build

 

>> cmake -DCMAKE_INSTALL_PREFIX=/usr/local -DBUILD_SHARED_LIBS=ON ..

>> make -j$(4) (We are using 4 process to compile)

>> sudo make install (This will place LAPACK in /usr/local/lib64)

 

>> sudo dnf install subversion

 

Now, we are ready to compile and install cpmd

 

>> git clone https://github.com/OpenCPMD/CPMD.git

>> cd CPMD

>> ./configure.sh LINUX-X86_64-GFORTRAN-MPI

>> vi Makefile

 

Change FFLAGS and LFLAGS options to

FFLAGS = -std=legacy -O2 -Wall -I${SRCDIR} -I${OBJDIR}

LFLAGS = -L/usr/local/lib64 -llapack -lblas

 

Here, I put the -llapack -lblas libraries into /usr/local/lib64 folder

 

>> make

This procedure was succefull to compile cmpd on Oracle Linux 9.5

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