Installing OpenMX on Ubuntu 18.04.5 LTS

There is a first-principles calculation software called OpenMX. First-principles calculation is a framework for calculating electronic states from the position information of solids. According to the density functional theory, many-body electronic states can be obtained in principle. However, in actual calculations, various approximations are applied, so some people may not call it first-principles calculation (especially those in the field of chemistry). Anyway, I will call it first-principles calculation software here.

When I tried to install this software on Ubuntu 18.04.5 LTS, I was surprised, so I would like to write it here to share the solution. First of all, please note that the makefile example in the Japanese manual is incorrect for gfortran.

[Note] It fell when I made two parallels with mpirun, so it may still be wrong. If anyone knows, we would appreciate it if you could cooperate.

I'll prepare VirtualBox and keep a record of my work when I installed OpenMX on a clean Ubuntu 18.04.5 LTS. The following is the command executed in the terminal.

sudo apt-key add GPG-PUB-KEY-INTEL-SW-PRODUCTS-2019.PUB
sudo sh -c 'echo deb all main > /etc/apt/sources.list.d/intel-mkl.list'
sudo apt-get update
sudo apt-get install intel-mkl-2020.0-088
sudo apt install gfortran
sudo apt install emacs
sudo apt install openmpi-doc openmpi-bin libopenmpi-dev
echo "source /opt/intel/mkl/bin/ intel64" | cat >> ~/.bashrc
sudo apt install libfftw3-3 libfftw3-dev libfftw3-doc
tar -xvf openmx3.9.tar.gz 
cp ./patch3.9.2.tar.gz openmx3.9/source/
cd openmx3.9/source
tar zxvf patch3.9.2.tar.gz
mv ../work/

What did you do?

--Installing MKL --Install gfortran --Install emacs --Installing openmpi --Installing FFTW3 --Download OpenMX --Patch OpenMX

is. Next, play with the Makefile.

emacs makefile &


MKLROOT = /opt/intel/mkl
CC = mpicc -O3  -fopenmp 
FC = mpif90 -O3  -fopenmp
LIB = -lgfortran -lmpi_mpifh -L${MKLROOT}/lib/intel64 -Wl,--no-as-needed -lmkl_scalapack_lp64 -lmkl_gf_lp64 -lmkl_gnu_thread -lmkl_core -lmkl_blacs_intelmpi_lp64 -lgomp -lpthread -lm -ldl -lfftw3

It's OK if you do it. Since make is not installed at this point,

sudo apt install make

To do. And

make all

To do. With this make, something interesting happens that is unique to Ubuntu. In the middle,

 `sqrt'An undefined reference to

It throws an error like this and falls. Looking at where it fell,

mpicc  -O3  -fopenmp  -I./elpa-2018.05.001 -g   gcube2oned.c   -o gcube2oned

It is. The error that sqrt is not defined occurs when the math library is not linked. So, you can add the -lm option, but in the case of Ubuntu, for some reason you will get the same error if you do not add -lm at the end. Therefore,

mpicc  -O3  -fopenmp  -I./elpa-2018.05.001 -g   gcube2oned.c   -o gcube2oned -lm
make all

Let's say. Now you can compile this part properly with -lm and continue with make all.


make install

To do.

To check the operation

cd ../work
mpirun -np 1 openmx Methane.dat -nt 1 > met.std
cat met.std 


The calculation was normally finished.

It will be okay if there is.

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