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

NWChem

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