NWChem

Software name: 
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 Abisko and Kebnekaise.

Usage at HPC2N 

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

module spider nwchem

to see which versions are available, as well as how to load the module and the needed prerequisites.

Note that while the case does not matter when you use "ml spider", it is necessary to match the case when loading the modules.

You can read more about loading modules on our Accessing software with Lmod page and our Using modules (Lmod) page.

Setup and running

To run the program, create an input file and start the program in your submit file as follows (remember to load the nwchem module and its prerequisites as well):

srun nwchem input_file

You can find some information about how to create submit files here.

Additional info 

Documentation is available on the NWChem homepage. There you will find various information, among other things a User Manual in HTML and the same User Manual as a [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.

Updated: 2017-11-22, 19:57