Softwares

ORCA

Usage:

In your $HOME/bin folder in jupiter there should already be a job script that you can use directly on yout .inp files.

In your .inp it should be specified both the nprocs and maxcore keywords, i.e. for a h2o_opt.inp file:

! HF def2-svp Opt 

%pal
nprocs 8 
end

%maxcore 2000

*xyzfile h2o.xyz 0 1 

Any doubts on the input please check the orca input library.

To submit this job, run:

$ job h2o.inp 1 8

Where the 1 means how many machines you're using and 8 means the number of procs. Or more generally:

$ job file.inp $nmachines $nprocs

Use the default values and you'll be fine (1 machine and 8 procs).

Checking a job status

$ qstat 

Or if you want information only on your submitted jobs:

$ qstat -u $USER

Where $USER is your cluster username.

These command just prints the queue usage without some information that is useful for debugging some failed jobs. To receive more information (for instance on the node your job is running) run:

$ qstat -as