第一原理分子動力学プログラム STATE Senri Wiki

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

• Numerical Materials Simulator

   CC = mpicc -O3 -xHOST -ip -no-prec-div -qopenmp
   FC = mpif90 -O3 -xHOST -ip -no-prec-div -qopenmp 
   LIB= -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_blacs_sgimpt_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.