Standalone programs and scripts

DIRAC provides several standalone executable codes and scripts which are either useful for us and perhaps also useful for you.

pamq.py

This is 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

pamq.py --nosub

For help, type

pamq.py -h

twofit.x

This standalone executable serves for calculating spectroscopic parameters of diatomic molecules.

gpu_test.x

You can compile it only on the computer which is provided at least with GPU and appropriate CUDA library. In addition, the CULA library is welcome to enjoy further functionalities.