Run large-scale CP2K simulations

[Eunice Oliveira]

Dear CP2K community,

Check out Inductiva.AI if you need to run large-scale simulations, manage compute-heavy tasks, and access cutting-edge cloud infrastructure; no queues, minimal setup.

Running your simulations is as simple as executing a short Python script, as shown below and detailed here. To adapt it for your own CP2K simulations, simply update the input_dir with the path to your CP2K input files and set the sim_config_filename accordingly.

You can also use the Inductiva Console to manage your simulations, monitor their progress in real time, and download the results. 

Happy simulations!