From chemistry-request%!at!%ccl.net Thu Nov 4 23:54:23 2004 Received: from mail.ncsa.uiuc.edu (mail.ncsa.uiuc.edu [141.142.2.28]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id iA54sLsE022126 for ; Thu, 4 Nov 2004 23:54:21 -0500 X-Envelope-From: spamidig..at..ncsa.uiuc.edu Received: from vasantam.ncsa.uiuc.edu (12-221-104-133.client.insightBB.com [12.221.104.133]) by mail.ncsa.uiuc.edu (8.11.7/8.11.7) with ESMTP id iA555mH27947; Thu, 4 Nov 2004 23:05:48 -0600 Message-Id: <6.0.0.22.2.20041104230153.0218c848..at..ncsa.uiuc.edu> X-Sender: spamidig..at..ncsa.uiuc.edu (Unverified) X-Mailer: QUALCOMM Windows Eudora Version 6.0.0.22 Date: Thu, 04 Nov 2004 23:05:56 -0600 To: Tom Kuppens , CHEMISTRY..at..ccl.net From: Sudhakar Pamidighantam Subject: Re: CCL:Gaussian/Gamess distributed computing In-Reply-To: References: Mime-Version: 1.0 Content-Type: multipart/alternative; boundary="=====================_1485886==.ALT" X-NCSA-MailScanner-Information: Please contact the help..at..ncsa.uiuc.edu for more information X-NCSA-MailScanner: Found to be clean X-Spam-Status: No, hits=2.6 required=7.5 tests=HTML_MESSAGE,RCVD_IN_DYNABLOCK, RCVD_IN_SORBS autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net --=====================_1485886==.ALT Content-Type: text/plain; charset="us-ascii"; format=flowed 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 > > > > >-= This is automatically added to each message by the mailing script =- >To send e-mail to subscribers of CCL put the string CCL: on your Subject: line >and send your message to: CHEMISTRY..at..ccl.net > >Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST..at..ccl.net >HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs > >If your mail is bouncing from CCL.NET domain send it to the maintainer: >Jan Labanowski, jlabanow..at..nd.edu (read about it on CCL Home Page) >-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ Sudhakar Pamidighantam, Ph. D. NCSA ph:333-5831 e-mail:sudhakar..at..ncsa.edu --=====================_1485886==.ALT Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable 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 --=====================_1485886==.ALT--