Installation

Below how to compile OpenMX is described. We are supposed to use the latest version of OpenMX (3.9).

Prep

Let us suppose we going to put the source code in ${HOME}/OpenMX/src. First, create the source directory by typing

$ mkdir -p ~/OpenMX/src

in the home directory. Then move to the directory as:

$ cd ~/OpenMX/src

Download

In the source directory type

$ wget http://t-ozaki.issp.u-tokyo.ac.jp/openmx3.9.tar.gz

and extract it by typing

$ tar zxvf openmx3.9.tar.gz

We also download the patch (if available, depending on the version) as:

$ wget http://www.openmx-square.org/bugfixed/20Feb11/patch3.9.2.tar.gz

Applying the patch

Go to the source directory as:

$ cd openmx3.9/source

and apply the patch (extract the patch file) as:

$ tar zxvf ../../tar zxvf ../../patch3.9.2.tar.gz

For the patch for openmx3.9:

$ mv kpoint.in ../work

See README.txt for the detailed description and instruction Note that the path to patch depends on where you download the patch file.

Editing makefile

Go to the source directory and set the compiler and options in makefile as follows:

  • "smith" cluster
     CC = mpiicc -O3 -xHOST -qopenmp -ip -no-prec-div -I$(MKLROOT)/include/fftw -axCOMMON-AVX512,CORE-AVX512,CORE-AVX2,CORE-AVX-I,AVX
     FC = mpiifort -O3 -xHOST -qopenmp -ip -no-prec-div -axCOMMON-AVX512,CORE-AVX512,CORE-AVX2,CORE-AVX-I,AVX
     LIB= -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 -mkl=parallel -lifcore

Make

In the source directory (source/) type

 $ make

Testing

In the work/ directory, type

 $ mpirun -np 4 ../source/openmx --runtest

or in other directory do the same. In the latter case, make sure that input_example is copied from the "work" directory.

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