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Run Your First Simulation

Step-by-step guide to run your first NWChem simulation on Inductiva.AI. Easily launch, monitor and analyse results.

This tutorial will show you how to run NWChem simulations using the Inductiva API.

We will cover the Single point Water SCF energy use case from the examples of the official NWChem documentation to help you get started with simulations.

Prerequisites

Copy the following input file exactly as shown:

 start h2o
 title "Water in 6-31g basis set"

 geometry units au
   O      0.00000000    0.00000000    0.00000000
   H      0.00000000    1.43042809   -1.10715266
   H      0.00000000   -1.43042809   -1.10715266
 end
 basis
   H library 6-31g
   O library 6-31g
 end
 task scf

Create a file named water_scf.nw and paste the above input into it.
Save this file inside a folder named SimulationFiles.

Once these steps are complete, you’ll be ready to send your simulation to the Cloud.

Running an NWChem Simulation

Here is the code required to run an NWChem simulation using the Inductiva API:

"""NWChem example"""
import inductiva

# Allocate cloud machine on Google Cloud Platform
cloud_machine = inductiva.resources.MachineGroup( \
    provider="GCP",
    machine_type="c2d-highcpu-16",
    spot=True)


# Initialize the Simulator
nwchem = inductiva.simulators.NWChem(\
    version="7.2.3")

# Run simulation
task = nwchem.run(input_dir="/Path/to/SimulationFiles",
    sim_config_filename="water_scf.nw",
    n_vcpus=8,
    on=cloud_machine)

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

task.download_outputs()

task.print_summary()

In this basic example, we're using a cloud machine (c2d-highcpu-16) equipped with 16 virtual CPUs. For larger or more compute-intensive simulations, consider adjusting the machine_type parameter to select a machine with more virtual CPUs and increased memory capacity. You can explore the full range of available machines here.

Note: Setting spot=True enables the use of spot machines, which are available at substantial discounts. However, your simulation may be interrupted if the cloud provider reclaims the machine.

To adapt this script for other NWChem simulations, replace input_dir with the path to your NWChem input files and set the sim_config_filename accordingly. Be sure to specify the NWChem version compatible with your input files.

When the simulation is complete, we terminate the machine, download the results and print a summary of the simulation as shown below.

Task status: Success

Timeline:
    Waiting for Input         at 21/04, 15:23:46      0.815 s
    In Queue                  at 21/04, 15:23:47      36.562 s
    Preparing to Compute      at 21/04, 15:24:23      3.109 s
    In Progress               at 21/04, 15:24:27      2.355 s
        └> 2.253 s         /opt/openmpi/4.1.6/bin/mpirun --use-hwthread-cpus --np 8 nwchem water_scf.nw
    Finalizing                at 21/04, 15:24:29      0.39 s
    Success                   at 21/04, 15:24:29

Data:
    Size of zipped output:    19.64 KB
    Size of unzipped output:  824.11 KB
    Number of output files:   10

Total estimated cost (US$): 0.01020 US$
    Estimated computation cost (US$): 0.00020 US$
    Task orchestration fee (US$): 0.010 US$

Note: A per-run orchestration fee (0.010 US$) applies to tasks run from 01 Dec 2025, in addition to the computation costs.
Learn more about costs at: https://inductiva.ai/guides/how-it-works/basics/how-much-does-it-cost

As you can see in the "In Progress" line, the part of the timeline that represents the actual execution of the simulation, the core computation time of this simulation was approximately 2 seconds.

Test Your Inductiva Setup

Test your Inductiva.AI setup by running a quick NWChem simulation in the cloud before scaling to larger quantum & molecular studies.

NWChem Benchmark - C240 6-31G Scaling on the Cloud

Explore NWChem performance benchmarks on the Inductiva.AI Cloud HPC platform. Compare scalability and cost efficiency across configurations.