第一原理分子動力学プログラム STATE Senri Wiki

Setting up Atomsk on smith †

In this tutorial, Atomsk is supposed to be installed into the local directory of user, say ~/usr/local.

First, create a directory in which Atomsk is installed:

 $ mkdir -p ~/local/src

and go to the source directory

 $ cd ~/local/src

Then copy the source code by executing

 $ git clone https://github.com/pierrehirel/atomsk/

or (for a revised version)

 $ git clone https://github.com/ikuhamada/atomsk.git

Go to the source directory

 $ cd atomsk/src

Edit makefile.ifort and add the following lines anywhere after "export"

 INSTPATH=~
 CONFPATH=~/.config

Then type

 $ make -f Makefile.ifort atomsk

and

 $ make -f Makefile.ifort install

Finally add the command search path in ~/.bashrc as

 PATH=${PATH}:~/local/bin

and type

 $ source ~/.bashrc

If you type

 $ which atomsk

and get

 ~/local/bin/atomsk

you are all set!