How do I set up and run a NWChem batch job?

Please note: The FAQ pages at the HPCVL website are continuously being revised. Some pages might pertain to an older configuration of the system. Please let us know if you encounter problems or inaccuracies, and we will correct the entries.

Production jobs are submitted on the SunFire systems via the GridEngine, which is a load-balancing software. To obtain details, read our GridEngine FAQ . For an NWChem batch job, this means that rather than issuing the command in the previous section directly, you wrap it into a GridEngine batch script.

For an example for such a batch script please click here. This script needs to be altered by explicitly replacing the entries enclosed in 's. We suggest you use it as a template for all your NWChem runs. For details, consult our GridEngine FAQ . Also note that there is no need in this script to redirect the standard output via the > operator. Instead, you define where the output goes to the GridEngine via the "#$ -o" command. The script is submitted to the GridEngine by typing

qsub batch_file_name

The advantage to submit jobs via a load balancing software is that the software will automatically find the resources required and put the job onto a set of processors that have a low load. This will help executing the job faster. Production jobs on our clustermust be submitted using GridEngine from the normal login node (sfnode0), and executed under GE's control on the other (production) nodes hpcvl0-hpcvl9, without any need for you to log in.