NWChem

Policy

NWChem is available to users at HPC2N as long as an acknowledgement to NWChem is included with all publicized results that are obtained either in part or in full using the software, NWChem.

General

NWChem is a computational chemistry package that is designed to run on high-performance parallel supercomputers as well as conventional workstation clusters.

Description

NWChem is a computational chemistry package that is 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 at the Department of Energy's EMSL. Most of the implementation has been funded by the EMSL Construction Project.

Important note

As of NWChem 6.0 all LANL basis sets ECP data are located in LANL2DZ_ECP only since they are all the same.

Availability

At HPC2N we have NWChem available as a module on Akka and Abisko. 

Usage at HPC2N

To use the nwchem module, add it to your environment:

module add nwchem

Use module avail to see available version. Loading nwchem will also load the required compiler and MPI library.

To run the program, create an input file and start the program as follows:

mpirun nwchem input_fil

Additional info

Documentation is available on the NWChem homepage. There you will find various information, among other things a User Manual [PDF]. 

Citation

The recommended citation for NWChem is

M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong, "NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010)

It can also be found here.