Subject: Queueing systems for Comp Chem

From: Brian Salter-Duke <[email-masked]>
Date: Sat, 9 Nov 2002 17:02:34 +0930

For years, I and other quantum chemists, plus probably all computational 
chemists, have been using one of the queueing systems to submit jobs to 
run in an orderly fashion on our machines. I have used NQS for example.
These systems seem to be losing support. I have had NQS not compiling on
one system and earlier this year it looked as if the guy who supports it
had dropped off the planet. I have not checked more recently. These 
systems are also large and contain many features we do not use.

So earlier this year I started to write my own queueing system. I call
it SQS - Simple Queueing System. It has developed considerably and the
latest version - 2.2 - is now on SourceForge - http://sqs.sourceforge.net
for details on my web pages. It can be downloaded from the project page - 
https://sourceforge.net/projects/sqs/

It runs jobs on a single machine, although this of course can be the
master host for a job that is shared over other processors. The job
submitted handles that. It allows more than one queue. Jobs submitted to
the queue can be listed (like qstat in NQS), deleted, even if running,
held or released. Non-running jobs can be moved from one queue to
another. The system works by a set of queue files that are globally
readable and writable, and a daemon, called qseek, which each user runs.
qseek is started automatically, if not running, when jobs are submitted
to the queue or held jobs are released. The user rarely has to start it
manually, although routines are available to start and stop qseek. The
whole is a set of about a dozen perl scripts, none of which, apart from
the install script, is longer than 130 lines of perl. It does not allow
the setting of priorities on jobs in the queue, although the next release 
to sourceforge will. It does not allow jobs to be submitted to run on 
remote machines, although this is being considered. The install script 
is also in perl and has just grown with the system. I have written man 
pages for all the scripts and there are web pages avaqilable on sourceforge.

Please give it a go. My programming skills are not brilliant and I am
sure the code can be improved. It may of course also contain bugs. It is
sometimes difficult to find bugs that arise only in ways you yourself do
not use the system and subconsciously one can run code in a way that
does not cover all options. It would be nice to have a small team
working to improve this system. SQS is released under the GNU GPL.
 
Regards, Brian.
-- 
            Brian Salter-Duke (Brian Duke) [email-masked]  
  Honorary Fellow in Chemistry, NT University, Darwin, NT 0909, Australia.
             Post: Box 1028, Humpty Doo, NT 0836, Australia.
Phone 08-89881600.  Fax 08-89881302.  http://www.octa4.net.au/linden/brian/