NWChem

Overview

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 High-performance Computational Chemistry group 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. The suite utilizes parallel-programming tools developed by PNNL staff. Most of the tool and scalable algorithm development has been funded by the High Performance Computing and Communications Initiative (HPCCI) grand-challenge software program.

NWChem version 4.6 is available on the Origin and Altix machines.

Restrictions on Use

There are no restrictions on the use of the executable software for most CSAR users, however you will need to contact a member of the CSAR frontline team in order to be added to the access control list for the code. Any users of the CSAR service from for-profit organisations may be subject to further licence conditions, or may have to arrange a licence with the suppliers in order to use the software.

Set Up Procedure

Once you have been added to the access control list you will be able to access NWChem using the module command, thus: module load nwchem

Running the Code

NWChem is an MPI code and should therefore be launched using the mpirun command on the Altix and Origins. For example to run the nwchem code with 16 processors you would set the number of processors to 16 in the options to the bsub command and then add the following to your batch script (where ... represent any additional arguments you would pass to nwchem)

Further Information

Futher information is available

• On the NWChem Website