Atlas

Atlas Server

Atlas is out group's current major server. You can run RMG/ARC/Gaussian/Orca there, we'll soon install Molpro.

For specific directions regarding uing Atlas, see the secured Wiki page we created:

https://www.hep.technion.ac.il/DokuWiki/doku.php/danagroup:start

(you'll need your Atlas login credentials view/edit this secured content)

One important thing to note: You are requested not to install any software on Atlas, we use a single repo for ARC.

Running ARC on Atlas

We run ARC on the head node, since unlike other servers, only the head of Atlas can submit jobs. This means we don't submit ARC as a job, but simply run it on the login terminal.

A possible concern is that ARC may take hours/days to run, and once your terminal closes (or your PC restarts/shuts down) ARC will terminate, beating the purpose of running independently on a server. The solution is to use a tool called screen, which keeps your terminal alive even if you close it (i.e., you can later resume it).

The basic commands are:

screen -S <name>

will start the screen tool. Replace <name> with an actual run name, e.g., x1001, so you can restore a specific process later on.

Now run whatever you want within the screen session (e.g., type arce and then arc in a folder with an ARC input file to execute ARC). You can later safely close that terminal window, and ARC will continue running.

To resume a screen process, type:

screen -r <partial name>

where <partial name> is the run name you entered or a unique part of it.

To see a list of all screen sessions, type:

screen -ls

There are additional advanced commands (e.g., open several split screen processes within a single terminal), you can find a more advanced list of commands here.