You will run calculations on the Cray/SGI Origin 2000. Courtesy to other users requires us to submit calculations to a queue. Two scripts have been written to permit the creation of job files that will contain the necessary instructions to the machine regarding run time, memory requirements and number of processors. You can use the default values in the scripts. The scripts are:
Run_DISCOVER for MD simulations using the DISCOVER program
Run_NVT_LJ for MC simulations using the NVT_LJ program
These can be downloaded here into you directories by using the “Save as…” command under the File menu option of your browser. The syntax for use is
Ø run_DISCOVER name
This creates the file name.job. The job file is submitted to the batch queue using the command.
Ø qsub name.job
Similarly for the MC simulations you will use:
Ø run_NVT_LJ name
This creates the file name.job. The job file is submitted to the batch queue using the command.
Ø qsub name.job