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CP2K
Available Versions:
version 2025.1

CP2K is a model designed for atomistic and molecular simulations of solid-state, liquid, molecular, and biological systems. It targets massively parallel and linear scaling electronic structure methods and state-of-the-art ab-initio molecular dynamics (AIMD) simulations.

With Inductiva, you can speed up your CP2K simulations by sending them to Cloud machines with hundreds of cores or to top-tier Cloud GPUs.

How to Run CP2K on the Cloud

Running your CP2K simulations on the Cloud is easy. All you need is to create a short Python script that points Inductiva to the simulation artifacts you have on your computer, and we will take it from there.

On the right, we show how to use the Inductiva API to send a CP2K simulation to a 180 vCPU machine (c3d-highcpu-180) hosted on Google Cloud (GCP).

You can copy paste this Python script and adapt it to your own case. Your simulation will start right away, without waiting in a queue.

                            """ CP2K example."""
import inductiva

# Allocate Google cloud machine
cloud_machine = inductiva.resources.MachineGroup( \
    provider="GCP",
    machine_type="c3d-highcpu-180")

# Initialize the Simulator
cp2k = inductiva.simulators.CP2K( \
    version="2025.1")

# Run simulation with config files in the input directory
task = cp2k.run( \
    input_dir="/Path/to/My/cp2k/Files",
    sim_config_filename="my_config_file.inp",
    on=cloud_machine)

# Wait for the simulation to finish and download the results
task.wait()
cloud_machine.terminate()

task.download_outputs()

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