QM/MM with GROMACS + CP2K: Setup

Instructions for connecting to ARCHER2

Please try to complete the following setup tasks ahead of the lesson.

Get a SAFE account

First you need to register for a SAFE account - SAFE is our online administration system. Please ensure you use the same email address that you used to register for the course.

https://safe.epcc.ed.ac.uk

If you have an existing SAFE account for ARCHER or Tier2 systems, then use your existing SAFE login credentials to log in, rather than creating a new account.

Set up a password-protected SSH key

Instructions for setting up a password-protected SSH key for ARCHER2 can be found in the ARCHER2 documentations:

https://docs.archer2.ac.uk/quick-start/quickstart-users/#generating-and-adding-an-ssh-key-pair

Request your ARCHER2 login account.

You will need to request an account for project ta025. Instructions for requesting your ARCHER2 login account can be found here:

https://docs.archer2.ac.uk/quick-start/quickstart-users/#request-an-archer2-login-account

You will receive an email once your account request has been approved and the account has been set up - there may be a delay.

You can then retrieve the initial password:

https://docs.archer2.ac.uk/quick-start/quickstart-users/#collecting-your-archer2-password

and get logged on

https://docs.archer2.ac.uk/quick-start/quickstart-users/#login-to-archer2

Note that when you first log on you will be immediately prompted to change your “ldap password” – this is asking you to enter your temporary ARCHER2 password again.

Problems

If you have any issues, please contact the ARCHER2 service desk, support@archer2.ac.uk, and mention that you are an attendee on the QM/MM with GROMACS + CP2K course and are using the Training Project ta025.