Atomsk

The Swiss-army knife of atomic simulations

Tutorial: Install and Run Atomsk

In this first tutorial you will learn how to install Atomsk on your computer, and how to run it.

1. GNU/Linux systems

Atomsk is available for GNU/Linux systems in 32-bits and 64-bits versions. If you are not sure if your system is 32 or 64-bits, then use the 32-bits version, it should run everywhere. The binaries are compiled statically, which means that they already include LAPACK, so you do not have to worry about installing LAPACK or any other library: the binaries should work out-of-the-box.

First, download Atomsk from the Web site: http://atomsk.univ-lille1.fr/dl.php

Second, unpack it by doing a right-click on the file, and choosing "Extract here". Alternatively you can use the command-line:

tar -xzvf atomsk_b0.xx_Linux-xxx.tar.gz

Third, enter the directory named "atomsk_bX.xx_Linux". Open a terminal and run the installation script. Beware that you will need root rights to install it:

sudo bash install.sh

That will install Atomsk in the folder /usr/local/bin so that every user can run it from any working directory.

If you do not have root access to your computer, e.g. on a distant cluster, you may set up your user environment to run Atomsk from your home directory.

Then, when Atomsk is installed, you may run it from any working directory. For instance, if you wish to create a unit cell of fcc aluminium, the command should look like the following:

atomsk --create fcc 4.02 Al aluminium.xsf

2. Microsoft® Windows® systems

First, download the Microsoft® Windows® version of Atomsk from the Web site: http://atomsk.univ-lille1.fr/dl.php

Second, unzip the archive by doing a right-click on the file, and choosing "Extract here".

Third, enter the directory named "atomsk_b0.xx_Windows" and run the installation setup. That will install Atomsk in the folder "C:\Program Files (x86)\Atomsk\" by default (or the folder "C:\Program Files\Atomsk\" if you are running a 32-bits version of Windows®).

WARNING: you should not run Atomsk from the Windows® menu! If you just click on Atomsk from the Windows® menu, then Atomsk will run in interactive mode, where only a limited set of commands can be used (see documentation).

To run Atomsk, go to the Windows menu, click Accessories, and open Windows® Power Shell. Once in the shell, you can run Atomsk by entering its full path, and your arguments. For instance, if you wish to create a unit cell of fcc aluminium, the command should look like the following (the actual path to Atomsk may depend on your version of Windows® and on the options you chose during installation):

& "C:\Program Files (x86)\Atomsk\atomsk.exe" --create fcc 4.02 Al aluminium.xsf