[GE users] 'serial' gaussian03

Lengyel, Florian FLengyel at gc.cuny.edu
Wed Apr 6 23:28:50 BST 2005


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We use g03 in its single and parallelized versions with SGE on a
computational cluster at the CUNY Graduate Center. For the parallel version,
I've used (with slight modifications) one of the parallel execution
environments for mpi that come with the SGE. I may have to go over this
again with a pending upgrade to 6.03u, however.

FL

Florian Lengyel, Ph.D.
Assistant Director for Research Computing 
Department of Information Resources
Graduate School and University Center, CUNY
365 Fifth Avenue, Room 8311.04
New York, NY 10016-4309                             
Phone: (212) 817-7374                                   
FAX: (212) 817-1615                                      
Email: flengyel at gc.cuny.edu         

-----Original Message-----
From: Tom Kuppens [mailto:tom at hartree4.UGent.be] 
Sent: Wednesday, April 06, 2005 11:33 AM
To: users at gridengine.sunsource.net
Subject: [GE users] 'serial' gaussian03


Hi there,
         
I use guassian03 on a self-assembled beowulfy-like cluster. It's a 
heterogeneous environment with different processors.

I do not use the parallel linda approach because of the heterogeneous
'flavor' of my cluster. I distribute my jobs to the different CPU's, so 
that 1 CPU has 1 job at hand. To distribute my g03 jobs I created a tool    
that allows me to automate it (rather then do it by hand, like I used to  
do ...) based on proc/loadavg, availability etc.

Now I was wondering if it is also possible with SGE to do this in an easy
way, or does it only manage to parallelize calculations with linda.   
The number of Gaussian jobs I am discussing is around 200 ? 300 per
problem, so it is important that each job should not be submitted by hand.

As I am a SGE dummy; is it hard to install (for a simple chemist) and is 
there a lot of work needed on the slave nodes (like services, daemons, 
dependencies ...), where to start in the pile of documentation ...

I'm happy with my 'way of doing it' but I try to keep my horizon open if
other methods can be applied and how they work, and perhaps apply them
eventually ;-)
  
Thank you for your time,    
Tom Kuppens


Quantum Group Ghent
Department of Inorganic and Physical Chemistry WE06V
Ghent University
Krijgslaan 281 - S3, 9000 Ghent, Belgium
Tel  +32(0)9 264 4444
Fax  +32(0)9 264 4983
-- 
http://allserv.UGent.be/~tkuppens
----
 It seems to me, Golan, that the advance of civilization is nothing 
 but an exercise in the limiting of privacy.
    -- Janov Pelorat in Asimov's Foundation's Edge




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