i-pi with slurm

[dfipi]

Hi all,

I'm wondering if its possible to use a SLURM queue system with i-pi (for the driver code).

Thanks

David

[Michele Ceriotti]

Sure. You just have to be a bit careful with the setup, depending on the network topology on the cluster. 

There is a bit of a discussion in the manual. Often you need to dynamically adjust the settings of i-PI from 

the SLURM script, e.g. change <address> field to reflect the IP of the node i-pi runs on, and change 

accordingly the input of the driver code to connect to it