Re: CCL:Gaussian/Gamess distributed computing

Chemviz (chemviz.ncsa.uiuc.edu) does distribute gamess runs on a distributed set of resources using condor technology.
A distributed computational chemistry grid system is designed and tested in GridChem ( see www.gridchem.org) and a virtual organization is being created
for this and a first version of this is expected to be released in first quarter 05.

Sudhakar.

At 03:57 AM 11/4/2004, Tom Kuppens wrote:

Hi there,

I'm curious if there are people working in a distributed computing
environment with Gaussian98/03 or Gamess...

I've created a system that allows me to automaticaly schedule and
distribute gaussian jobs (in the near future also gamess jobs) over a
heterogenous group of linux machines. So each job is distributed to a
single node. I do a lot of geometry optimizations (eg an average of 250
gaussian jobs per molecule - B3LYP/6-31G*). Parallellisation with Linda
gives bad efficiency compared to distribution of the problems to single
nodes. Parallel Gaussian however is great when using very large basis sets
(cc-pVTZ etc) on relatively large problems.

I am really interested if there are others who do the same, or if this
can be done by large/small GNU/commercial packages.

Also, is there someone who knows if Gaussian is run in a "Grid"
infrastructure somewhere?

Thanks,

Tom Kuppens

Research group Quantumchemistry
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/
----
 Life would be so much easier if we only had the source code.
    -- Anonymous




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Sudhakar Pamidighantam, Ph. D.
NCSA
ph:333-5831 e-mail:sudhakar..at..ncsa.edu