NWChem 6.8

NWChem is an ab initio computational chemistry software package which also includes quantum chemical and molecular dynamics functionality. It was designed to run on high-performance parallel supercomputers as well as conventional workstation clusters. It aims to be scalable both in its ability to treat large problems efficiently, and in its usage of available parallel computing resources. NWChem has been developed by the Molecular Sciences Software group of the Theory, Modelling & Simulation program of the Environmental Molecular Sciences Laboratory (EMSL) at the Pacific Northwest National Laboratory (PNNL). Most of the implementation has been funded by the EMSL Construction Project.

Accessing the software

To load the module:

$ module load NWChem/6.8-release-iomkl-2018a

An example command to include in your job script:

$ mpirun nwchem <nwchem-input-file>

Note that mpirun should be used all of the time with nwchem because nwchem is compiled as a parallel code.

Accessing Previous Versions

A previous version of this application is recorded below:

Known Problems & Limitations

None.

Other Information

The Support Level for this software is An.

Visit the NWChem website for more information about this application.


Last modified: 12 April 2018