Editing Pablo Picasso

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== User details ==

The scratch directory to use is /scratch/usergroup/username (/gpfs/scratch/usergroup/username is available but jobs will run slower)

usergroup is usually the first six characters of your username. 
This can be easily checked by ls'ing the /scratch directory

== Queues ==

% '''mnsubmit <job_script>'''

submits a “job script” to the queue system (see below a script example).

% '''mnq'''

shows all the jobs submitted.

% '''mncancel <job_id>'''

remove his/her job from the queue system, canceling the execution of the processes, if they were
already running.

% '''checkjob <job_id>'''

obtains detailed information about a specific job, including the assigned nodes and the possible
reasons preventing the job from running.

% '''mnstart <job_id>'''

shows information about the estimated time for the specified job to be executed.

== Available Programs ==

[http://aliga.iciq.es/wiki/index.php/NWCHEM NWChem]

[http://aliga.iciq.es/wiki/index.php/DL_POLY_2 DLPOLY 2]

 DLPOLY 
 Scale fine up to 64-128 CPUs in big systems.

== Submission script ==
 
 #!/bin/bash
 # @ job_name      = job
 # @ initialdir    = .
 # @ output        = OUTPUT/mpi_%j.out
 # @ error         = OUTPUT/mpi_%j.err
 # @ total_tasks   = 64
 # @ wall_clock_limit = 12:00:00
 
 srun  /gpfs/apps/NWCHEM/bin/LINUX64_POWERPC/nwchem job.nw >& job.out