nwchem
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.
Info
Module Name
nwchem
Last Updated On
08/29/2023
Support Level
Secondary Support
Software Access Level
Open Access
Home Page
Documentation
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.
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
Agate Modules
Default
Other Modules
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
Mangi Modules
Default
6.5_ompi_1.7.2
Other Modules
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
Mesabi Modules
Default
Other Modules
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