第一原理分子動力学プログラム STATE Senri Wiki

Preliminaries †

In this section, how to obtain code and pseudopotentials, compile the program and prepare the environment are described briefly.

Obtaining the code †

STATE is not (yet) in the public domain and please ask developers for the latest version of the code (5.6.5 or later).

Compiling the code †

In this tutorial, we put source code, pseudopotentials, and data in the following directories

• ${HOME}/STATE/src
• ${HOME}/STATE/gncpp
• ${HOME}/STATE/outs

and we are going to use the version 5.6.6 of STATE (state-5.6.6.tgz).
copy the source code in the source directory (STATE/src) as

$ cp /source/directory/state-5.6.6.tgz .

where ">" indicates the command prompt.
Untar the source code

$ tar zxf state-5.6.6.tgz

and get the source directory state-5.6.6/ in the current directory. Then change directory

$ cd state-5.6.6/src

and prepare Makefile (copy or make symbolic link to an appropriate hader file for Makefile)

$ ln -s ../arch/make.arch.intel_smith make.arc

After editing "make.arch" as appropriate, type make

$ make

to get the executable ("STATE").
Further, to generate utility programs, go to the utility directory

$ cd ../util

Edit "make.inc" according to your environment and type make

$ make

then the programs are installed in the util/bin directory.

Setting up the environment †

It is better to set a path to the utility programs. To do so, edit the .bashrc in the home directory and add the following line

PATH=${PATH}:${HOME}/STATE/src/state-5.6.6/util/bin

and type

$ source ~/.bashrc