Setting up OpenMX

Please refer to the OpenMX website for detailed documentation. The installation options will depend on your system architecture and available libraries.

Using GNU libraries

I used the following script to build OpenMX using GNU libraries:

scripts/openmx_gnu.sh
#!/bin/bash
# this script is not compatible with Bourne shell (sh), use bash instead:
# bash openmx_gnu.sh
# tested on ubuntu 24.04

# exit upon any command failure
set -e

OPENMX_VER="4.0"
DOWNLOAD_URL="https://www.openmx-square.org/openmx${OPENMX_VER}.tar.gz"
INSTALL_DIR="${HOME}/openmx${OPENMX_VER}"
NUM_PROCS=$(nproc)

BUILD_DIR=/tmp/_build_$(date +'%Y%m%d%H%M%S')
CWD=${PWD}
mkdir ${BUILD_DIR} && cd $_

sudo apt update && sudo apt upgrade -y
sudo apt install --no-install-recommends -y \
  autoconf \
  build-essential \
  ca-certificates \
  gfortran \
  libblas3 \
  libopenblas-dev \
  libc6 \
  libfftw3-dev \
  libgcc-s1 \
  liblapack-dev \
  libopenmpi-dev \
  libscalapack-openmpi-dev \
  libelpa-dev \
  wget

if ! [ -f /usr/lib/x86_64-linux-gnu/libscalapack.so ] ; then
  if ! [ -h /usr/lib/x86_64-linux-gnu/libscalapack.so ] ; then
    sudo ln -s /usr/lib/x86_64-linux-gnu/libscalapack-openmpi.so /usr/lib/x86_64-linux-gnu/libscalapack.so
  fi
fi

wget ${DOWNLOAD_URL}
tar -xf openmx${OPENMX_VER}.tar.gz
rm openmx${OPENMX_VER}.tar.gz
cd openmx${OPENMX_VER}/source

# edit makefile
# to find specific paths try: apt search fftw3; dpkg -L libfftw3-dev; ompi_info

# CC = mpicc -O3 -ffast-math -fcommon -fopenmp
# FC = mpif90 -O3 -ffast-math -fallow-argument-mismatch -fopenmp
# LIB = -lfftw3 -lmpi -lmpi_mpifh -lscalapack -llapack -lblas -lgfortran
sed -i 's/^\s*CC\s*=.*/CC = mpicc -O3 -ffast-math -fcommon -fopenmp/' ${BUILD_DIR}/openmx${OPENMX_VER}/source/makefile
sed -i '/^\s*MKLROOT/d' ${BUILD_DIR}/openmx${OPENMX_VER}/source/makefile
sed -i 's/^\s*FC\s*=.*/FC = mpif90 -O3 -ffast-math -fallow-argument-mismatch -fopenmp/' ${BUILD_DIR}/openmx${OPENMX_VER}/source/makefile
sed -i 's/^\s*LIB\s*=.*/LIB = -lfftw3 -lmpi -lmpi_mpifh -lscalapack -llapack -lblas -lgfortran/' ${BUILD_DIR}/openmx${OPENMX_VER}/source/makefile

make all  # have issues with parallel make
make install

if [ ! -d ${INSTALL_DIR} ]; then
  mkdir -p ${INSTALL_DIR}
fi

cp -r ${BUILD_DIR}/openmx${OPENMX_VER}/* ${INSTALL_DIR}
rm -rf ${BUILD_DIR}

# run tests (calculations need to be launched from ${INSTALL_DIR}/work)
# cd ${INSTALL_DIR}/work
# mpirun -np ${NUM_PROCS} ./openmx -runtest -nt 1
cd ${CWD}

Using Intel libraries

Intel OneAPI libraries give better performance compared to GNU libraries.

scripts/openmx_intel.sh
#!/bin/bash
# this script is not compatible with Bourne shell (sh), use bash instead:
# bash openmx_intel.sh
# tested on ubuntu 24.04

# exit upon any command failure
set -e

OPENMX_VER="4.0"
DOWNLOAD_URL="https://www.openmx-square.org/openmx${OPENMX_VER}.tar.gz"
INSTALL_DIR="${HOME}/openmx${OPENMX_VER}"
NUM_PROCS=$(nproc)
ONEAPI_ROOT=/opt/intel-2025.3.1

BUILD_DIR=/tmp/_build_$(date +'%Y%m%d%H%M%S')
CWD=${PWD}
mkdir ${BUILD_DIR} && cd $_

# install oneapi deps
sudo apt update
sudo apt install -y --no-install-recommends \
  ca-certificates \
  gawk \
  g++ \
  gcc \
  gfortran \
  ncurses-term \
  wget

# install oneapi
pkgs=(
    "https://registrationcenter-download.intel.com/akdlm/IRC_NAS/233a8b7a-ec95-4e51-bc5f-9dcd4f0d1dc3/intel-onetbb-2022.3.1.402_offline.sh"
    "https://registrationcenter-download.intel.com/akdlm/IRC_NAS/0d61d48a-4fe8-4cb2-bd9d-94d2c19c6227/intel-dpcpp-cpp-compiler-2025.3.2.26_offline.sh"
    "https://registrationcenter-download.intel.com/akdlm/IRC_NAS/3e53d136-2870-4836-adb1-892b558fa34a/intel-fortran-compiler-2025.3.2.25_offline.sh"
    "https://registrationcenter-download.intel.com/akdlm/IRC_NAS/c477188f-0ba1-4213-8945-22f16ebc8ecb/intel-oneccl-2021.17.2.6_offline.sh"
    "https://registrationcenter-download.intel.com/akdlm/IRC_NAS/6a17080f-f0de-41b9-b587-52f92512c59a/intel-onemkl-2025.3.1.11_offline.sh"
)

for pkg in "${pkgs[@]}"; do
    wget $pkg
    sudo sh ./$( basename $pkg ) -a --silent --eula accept --install-dir $ONEAPI_ROOT
    rm -f $( basename $pkg )
done

source ${ONEAPI_ROOT}/setvars.sh

wget ${DOWNLOAD_URL}
tar -xf openmx${OPENMX_VER}.tar.gz
rm openmx${OPENMX_VER}.tar.gz
cd openmx${OPENMX_VER}/source

# edit the makefile
# MKLROOT = /opt/intel-2025.3.1/mkl/2025.3
# CC = mpiicx -O3 -qopenmp -fcommon -Wno-error=implicit-function-declaration -ipo  -I${MKLROOT}/include/fftw -I${MKLROOT}/include
# FC = mpiifx -O3 -qopenmp -ipo
# 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

sed -i "s|^[[:space:]]*MKLROOT[[:space:]]*=.*|MKLROOT = ${ONEAPI_ROOT}/mkl/2025.3|" "${BUILD_DIR}/openmx${OPENMX_VER}/source/makefile"
sed -i 's|^[[:space:]]*CC[[:space:]]*=.*|CC = mpiicx -O3 -qopenmp -fcommon -Wno-error=implicit-function-declaration -ipo -I${MKLROOT}/include/fftw -I${MKLROOT}/include|' "${BUILD_DIR}/openmx${OPENMX_VER}/source/makefile"
sed -i 's|^[[:space:]]*FC[[:space:]]*=.*|FC = mpiifx -O3 -qopenmp -ipo|' "${BUILD_DIR}/openmx${OPENMX_VER}/source/makefile"
sed -i 's|^[[:space:]]*LIB[[:space:]]*=.*|LIB = -L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lifcore -lmkl_blacs_intelmpi_lp64 -liomp5 -lpthread -lm -ldl|' "${BUILD_DIR}/openmx${OPENMX_VER}/source/makefile"

make all
make install

if [ ! -d ${INSTALL_DIR} ]; then
  mkdir -p ${INSTALL_DIR}
fi

cd ${CWD}
cp -r ${BUILD_DIR}/openmx${OPENMX_VER}/* ${INSTALL_DIR}
rm -rf ${BUILD_DIR}

# run tests (calculations need to be launched from ${INSTALL_DIR}/work)
# cd ${INSTALL_DIR}/work
# source ${ONEAPI_ROOT}/setvars.sh
# mpirun -np ${NUM_PROCS} ./openmx -runtest -nt 1

Verify installation

You can verify your installation by running the included tests:

cd openmx4.0/work
# specify number of OpenMP threads with `-nt` flag
mpirun -np 4 ./openmx -runtest -nt 1

Optionally you may add the openmx4.0/work to the PATH via ~/.bashrc.

export PATH="${INSTALL_DIR}/openmx4.0/work:$PATH"

You may compare CPU times with other machines.

Example PBS script

Here is a sample PBS job script for NUS HPC cluster:

scripts/job.pbs
#!/bin/bash
#PBS -q parallel12
#PBS -l select=2:ncpus=12:mpiprocs=12:mem=45GB
#PBS -j eo
#PBS -N openmx-test
source /etc/profile.d/rec_modules.sh
module load oneapi_2025.3.1
cd $PBS_O_WORKDIR;
np=$( cat ${PBS_NODEFILE} | wc -l );
mpirun -np $np -f ${PBS_NODEFILE} openmx input.txt > output.txt

Input files, Jupyter notebooks, and other source files used in this tutorial can be found in my GitHub repository: pranabdas/openmx.

References

Read through the OpenMX manual for various details.
OpenMX viewer can help you choose certain parameters for the input file e.g., basis configuration. You may also consult this reference table.
SeeK-path tool can help you build the k-path.
The work directory under OpenMX installation contains lots of examples for your reference.

Using GNU libraries​

Using Intel libraries​

Verify installation​

Example PBS script​

References​

Using GNU libraries

Using Intel libraries

Verify installation

Example PBS script

References