Standalone programs and scripts
DIRAC provides several standalone executable codes and scripts which are either useful for us and perhaps also useful for you.
Script for submitting DIRAC for a specified queue system.
The current version supports few batch systems, like PBS, LoadLeveler, and Grid Engine.
For example, save PBS as the default batch system, 1 node with 2 CPU's (these are necessary parameters):
pamq.py --config --qsys=pbs --nodes=1 --pnodes=2
Submit and run DIRAC on 2 nodes in the 'express' queue (for 12 minutes). One assumes that the queue system and number of CPU's per node are saved in the configuration file:
pamq.py --nodes=2 --time=00:12:00 --queue=express --pam_args="-noarch Mg.mol fsccd_IH.inp"
Only prepare script, do not sumbit
For help, type
Serves for calculating spectroscopic parameters of diatomic molecules.