NWChem

Software Summary

Mesabi

Default Module:

Other Modules Available:

6.3_pmpi_8.01, 6.5_ompi_1.7.2, 6.5_pmpi_8.01, 6.6_ompi_1.8.5, 6.8_impi_2018

Last Updated On:

Tuesday, August 29, 2023

Mesabi K40

Default Module:

Other Modules Available:

Last Updated On:

Mangi

Default Module:

6.5_ompi_1.7.2

Other Modules Available:

6.3_pmpi_8.01, 6.5_ompi_1.7.2, 6.5_pmpi_8.01, 6.6_ompi_1.8.5, 6.8_impi_2018

Last Updated On:

Tuesday, August 29, 2023

Mangi v100

Default Module:

Other Modules Available:

Last Updated On:

NICE

Default Module:

Other Versions Available:

Last Updated On:

Tuesday, August 29, 2023

Support Level:

Secondary Support

Software Access Level:

Open Access

Home Page:

Link

Software Categories:

Material Science

Electronic Structure

Molecular Modeling and Simulation

Software Description

NWChem provides many methods to compute the properties of molecular and periodic systems by using standard quantum mechanical descriptions of the electronic wave function or density. In addition, NWChem has the capability to perform classical molecular dynamics and free energy simulations. These approaches may be combined to perform mixed quantum-mechanics and molecular-mechanics simulations.

Software Documentation

Software Documentation Tabs

General Linux

To run this software interactively in a Linux environment run the commands:

module load nwchem
nwchem input.nw

NWChem stores calculations to local files, so it is strongly recommended that you use scratch space to improve performance. To specify scratch space for NWChem, add the following line to the beginning of your input.nw file:

scratch_dir /scratch.global/USERNAME/NWCHEM_DIR

where USERNAME is your MSI username and NWCHEM_DIR is the directory you have created to store NWChem output.

Additional Information