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Materials Modeling Laboratory, Basics

Sort out software licenses

  • For many computational software packages you need a license to be allowed to run them at the supercomputer facilities. In parallel with setting up your computer account, etc. make sure to talk to someone connected to the Materials Modeling Lab, and make sure you are “on the license” for any software you plan on using. We have a page that lists who is on what license.

Running your first batch job

If you have limited experience with supercomputers and batch jobs, please start with creating an account at NSC and run a simple test job there. How to do this is described here.

Make sure you have some basic understanding of the unix command line and bash scripting

Here is a good beginners guide:

Our example scripts given on this wiki follow a certain standard; this page gives an overview.

Configuring your environment

Before you can actually use computational codes, etc., you usually need to make some configurations. This configuration is different at different supercomputing centers, and even between systems at the same center. Please refer to the instructions for the systems relevant for you:

mml/basics.txt · Last modified: 2012-12-07 14:59 by rar