Batch systems for the
Vienna Quantum Chemistry Group

Instructions for using the batch systems:

At ITC:

1. To submit a job, you must be logged in adler machine.

2. You can submit your job from the home directory. 

3. You should not have more than 7 simultaneous jobs running and/or submitted.

4. Long jobs (> 10 min) or several sequential short jobs must run only via batch system. Occasional short jobs can run directly without to be submitted to the batch system.

5. The system contains three types of machines (see description below). Each type can be specified in the submission script, by changing the lines 
   #PB -l nodes=PIV-3GHz-2GB
   #PB -l nodes=AMD-1.7GHz-0.8GB
   #PB -l nodes=EM64T
   Change PB to PBS to select one particular type of machine.

6. Very long jobs (> 1 week) should be submitted to Schroedinger clusters. 
   

At Schrödinger:

1. To submit a job, you must be logged in at Schrödinger cluster:
   ssh username@erwin.univie.ac.at

2. At Schrödinger you can use the general cluster or our exclusive sub-cluster. You can access the exclusive sub-cluster by typing:
   . /usr/local/bin/switch_to_fs1
   You return to the general Schrödinger cluster by typing:
   . /usr/local/bin/switch_to_fs2

3. At the exclusive sub-cluster, you should not have more than 4 simultaneous jobs running and/or submitted.

4. Long jobs (> 10 min) or several sequential short jobs must run only via batch system. Occasional short jobs can run directly without to be submitted to the batch system.

5. You can transfer your files from or to Schrödinger by secure FTP:
   sftp username@erwin.univie.ac.at

Useful commands:

See Complete documentation.

Shell scripts:

Description of the node-machines:

At ITC:

At Schrödinger:

Exclusive sub-cluster: 16 PIV 3 GHz nodes. 

Contact:

Daniel Tunega: daniel.tunega@itc.univie.ac.at

About this homepage: mario.barbatti@univie.ac.at

Last update: June 2006.