NWChem

Contents

In this guide, we will walk you through setting up and running NWChem simulations, a powerful and versatile computational chemistry software built into the Inductiva API.

We will cover:

  • Configuring NWChem for molecular and materials simulations.

  • Example code to help you get started with simulations.

NWChem#

NWChem is designed to perform large-scale simulations on modern HPC architectures, making it suitable for investigating complex chemical phenomena. Its modular architecture allows for ongoing enhancements, making it a widely trusted tool for high-accuracy computational chemistry in both isolated molecules and extended material systems.

Developed by the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, NWChem offers a range of quantum mechanical methods such as Density Functional Theory (DFT), Hartree-Fock, and post-Hartree-Fock approaches.

Example Code#

In this example, we run a simple quantum mechanical simulation using NWChem:

"""NWChem example."""
import inductiva

# Instantiate machine group
machine_group = inductiva.resources.MachineGroup("c2-standard-4")
machine_group.start()

input_dir = inductiva.utils.download_from_url(
    "https://storage.googleapis.com/inductiva-api-demo-files/"
    "nwchem-input-example.zip",
    unzip=True)

nwchem = inductiva.simulators.NWChem()

task = nwchem.run(input_dir=input_dir,
                  sim_config_filename="h2o_sp_scf.nw",
                  n_vcpus=1,
                  on=machine_group)

task.wait()
task.download_outputs()

machine_group.terminate()
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