第一原理分子動力学プログラム STATE Senri Wiki

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* Setting up Atomsk on smith [#a7438fe3]

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)
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!