Computational Cluster Programs

How to Run NWChem on ATS-Hosted Clusters

You can use any text editor to make the appropriate input files for NWChem.

How to Run NWChem in Batch

To Run NWChem from the UCLA Grid Portal

(instructions are pending -- 09Jun2009)

To Run NWChem from the Cluster Login Node using the Queue Scripts

The easiest way to run NWChem in batch from the login node is to use the queue scripts. See Running a Batch Job on an ATS-Hosted Cluster for a discussion of the queue scripts and how they are used.

The following queue scripts are available for NWChem:

nwchem.q

Asks you whether you want to run in parallel or serial.

nwchem.q.parallel

Runs in parallel.

nwchem.q.serial

Runs in serial.

To Run NWChem from the Cluster Login Node Using SGE Comands

See Running a Batch Job on an ATS-Hosted Cluster for guidelines to follow to create the required SGE command file. Alternatively, you could create an SGE command file with one of the queue scripts listed above. After saving the command file, you can modify it if necessary. See Commonly-Used SGE Commands for a list of the most commonly used SGE commands.

How to Run NWChem Interactively

NWChem is not available interactively.