From chemistry-request@ccl.net Wed Mar 23 09:05:21 2005 Received: from oceanite.ens-lyon.fr (oceanite.ens-lyon.fr [140.77.1.22]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j2NE5EP5012879 for ; Wed, 23 Mar 2005 09:05:14 -0500 Received: from localhost (oceanite.ens-lyon.fr [127.0.0.1]) by oceanite.ens-lyon.fr (Postfix) with ESMTP id A849A3208E3 for ; Wed, 23 Mar 2005 13:29:12 +0100 (CET) Received: from oceanite.ens-lyon.fr ([127.0.0.1]) by localhost (oceanite [127.0.0.1]) (amavisd-new, port 10024) with ESMTP id 15399-10 for ; Wed, 23 Mar 2005 13:29:12 +0100 (CET) Received: from [140.77.2.67] (mambo.ens-lyon.fr [140.77.2.67]) by oceanite.ens-lyon.fr (Postfix) with ESMTP id 878493208BB for ; Wed, 23 Mar 2005 13:29:12 +0100 (CET) Message-ID: <424162D4.3080201 ^^^ ens-lyon.fr> Date: Wed, 23 Mar 2005 13:36:36 +0100 From: Paul Fleurat-Lessard Reply-To: Paul.Fleurat-Lessard ^^^ ens-lyon.fr User-Agent: Mozilla/5.0 (X11; U; Linux i686; en-US; rv:1.8a4) Gecko/20040927 X-Accept-Language: fr-fr, en-us, en MIME-Version: 1.0 To: CHEMISTRY ^^^ ccl.net Subject: Queuing systems Content-Type: text/plain; charset=ISO-8859-1; format=flowed X-Virus-Scanned: by amavisd-new-20030616-p10 (Debian) at ens-lyon.fr X-Spam-Status: No, score=0.0 required=5.0 tests=none autolearn=failed version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id j2NE5LP5012883 Dear CCLers, We are using linux clusters (36 and 16 nodes) and for now PBS as a queuing system. However, we are many users with different needs and right now it appears that we should benefit from a 'fair share' queuing system. Which system do you use for this ? Thanks in advance, Paul. -- Fleurat-Lessard Paul, Lecturer e-mail: Paul.Fleurat-Lessard ^^^ ens-lyon.fr Laboratoire de Chimie Ecole Normale Supirieure de Lyon Tel: + 33 (0)4 72 72 81 54 46, Allie d'Italie Fax: + 33 (0)4 72 72 88 60 69364 Lyon Cedex 07 Si vous ne pouvez expliquer un concept ` un enfant de six ans, c'est que vous ne le comprenez pas complhtement. Albert Einstein From chemistry-request@ccl.net Wed Mar 23 17:38:50 2005 Received: from iris.inc.bme.hu (iris.inc.bme.hu [152.66.63.5]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j2NMcm9E002085 for ; Wed, 23 Mar 2005 17:38:48 -0500 Received: from dino (helo=localhost) by iris.inc.bme.hu with local-esmtp (Exim 3.36 #1 (Debian)) id 1DEDVO-0003GZ-00; Wed, 23 Mar 2005 22:35:10 +0100 Date: Wed, 23 Mar 2005 22:35:10 +0100 (CET) From: Szieberth Denes To: Paul Fleurat-Lessard cc: CHEMISTRY |a| ccl.net Subject: Re: CCL:Queuing systems In-Reply-To: <424162D4.3080201 |a| ens-lyon.fr> Message-ID: References: <424162D4.3080201 |a| ens-lyon.fr> MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII; format=flowed X-Spam-Status: No, score=0.0 required=5.0 tests=none autolearn=failed version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net On Wed, 23 Mar 2005, Paul Fleurat-Lessard wrote: > We are using linux clusters (36 and 16 nodes) and for now PBS as a queuing > system. However, we are many users with different needs and right now it > appears that we should benefit from a 'fair share' queuing system. > Which system do you use for this ? Try Sun Grid Engine. Quite easily configurable, has a nice GUI, available in source code and precompiled binaries, easy to install, usage statistics are readily available to create priority policies... cheers, dino Deparment of Inorganic Chemistry Budapest University of Technology and Economics From chemistry-request@ccl.net Wed Mar 23 12:29:55 2005 Received: from casbah.it.northwestern.edu (casbah.it.northwestern.edu [129.105.16.52]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j2NHTpwK022226 for ; Wed, 23 Mar 2005 12:29:51 -0500 Received: (from mailnull@localhost) by casbah.it.northwestern.edu (8.12.10/8.12.10) id j2NG4rhe013797 for ; Wed, 23 Mar 2005 10:04:53 -0600 (CST) Received: from chief.chem-eng.northwestern.edu (chief.chem-eng.northwestern.edu [129.105.205.171]) by casbah.it.northwestern.edu via smap (V2.0) id xma013088; Wed, 23 Mar 05 10:04:35 -0600 Subject: optimization steps in qst3 calculation From: Jim Pfaendtner To: chemistry {} ccl.net Content-Type: text/plain Message-Id: <1111593877.2407.7.camel {} chief.chem-eng.northwestern.edu> Mime-Version: 1.0 X-Mailer: Ximian Evolution 1.4.5 (1.4.5-9) Date: Wed, 23 Mar 2005 10:04:37 -0600 Content-Transfer-Encoding: 7bit X-Spam-Status: No, score=0.0 required=5.0 tests=none autolearn=failed version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net Hi, I'm using G03 to optimize to a TS using QST3. It seems that after 100 optimization steps/cycles the calculation always crashes. I have used opt(qst3,maxcycle=XXX) and changed XXX from 200 to 800 with no luck. Every time I get 100 cycles, no more. I haven't had any luck restarting the calculations, either, with QST3. I've tried opt(restart,.....) and geom=allcheck guess=read. Does anyone know how I can fix this? Thanks, Jim From chemistry-request@ccl.net Wed Mar 23 15:41:56 2005 Received: from stvsfimr002.ggr.co.uk (stvsfimr002.gsk.com [193.128.25.230]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j2NKfoPH029323 for ; Wed, 23 Mar 2005 15:41:50 -0500 Received: from stvsasmtp03.ggr.co.uk ([147.184.2.37]) by stvsfimr002.ggr.co.uk with ESMTP id j2NGYJLP026562 for ; Wed, 23 Mar 2005 16:34:19 GMT Received: from ukz992.wmservice.corpnet1.com (ukz992.ggr.co.uk [147.184.3.53]) by stvsasmtp03.ggr.co.uk (Switch-3.1.7/Switch-3.1.7) with ESMTP id j2NGrhPd009046 for ; Wed, 23 Mar 2005 16:53:43 GMT Received: from 147.184.2.6 by ukz1128.wmservice.corpnet1.com with ESMTP (Tumbleweed Email Firewall SMTP Relay (Email Firewall v6.1.0)); Wed, 23 Mar 2005 16:53:35 -0000 X-Server-Uuid: 8569484E-99B3-4820-97E7-AFFCA955B137 Received: from stvsnim001.sb.com (stvsnim001.sb.com [147.184.5.110]) by stvsasmtp01.ggr.co.uk (Switch-3.1.7/Switch-3.1.7) with ESMTP id j2NGrZRA010661 for ; Wed, 23 Mar 2005 16:53:35 GMT In-Reply-To: To: chemistry {} ccl.net Subject: UK QSAR and ChemoInformatics Spring Meeting MIME-Version: 1.0 X-Mailer: Lotus Notes Release 6.0 September 26, 2002 Message-ID: From: iain.m.mclay {} gsk.com Date: Wed, 23 Mar 2005 16:52:13 +0000 X-MIMETrack: Serialize by Router on STVSNIM001/Servers/GSK(Release 5.0.10 |March 22, 2002) at 23/03/2005 16:53:35, Serialize complete at 23/03/2005 16:53:35 X-WSS-ID: 6E5F40852OS120594-01-01 Content-Type: multipart/alternative; boundary="=_alternative 005CCB7380256FCD_=" X-Spam-Status: No, score=0.5 required=5.0 tests=FORGED_RCVD_HELO,HTML_10_20, HTML_MESSAGE,NO_REAL_NAME autolearn=no version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net This is a multipart message in MIME format. --=_alternative 005CCB7380256FCD_= Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit The deadline for registration to the UKQSAR and Chemoinformatics group meeting is 25th March. The event will be hosted by IDBS and the University of Surrey and will take place the 14th April 2005 in Guildford. There is a great programme lined up, including talks > from Alex Tropsha, Joanna Jaworska, Peter Willett and Lowell Hall. For full details of the event, including how to register, follow this link: http://www.ukqsar2005.com/ In addition, on the 13th April there will be an opportunity to learn more about IDBS's new Drug Discovery Technologies. Follow the same link to learn more. As usual, posters will be an important part of the meeting, so please present your recent work to the rest of the Group (a check box for poster presentations is included on the online booking form). If you have any queries relating to the event please contact the organisers: Beth Thomas and Melanie Strangwick, IDBS +44 (0) 1483 595 010 ukqsar {} idbs.com http://www.idbs.com Iain McLay GlaxoSmithKline Medicines Research Centre Computational and Structural Sciences Stevenage Hertfordshire, UK SG1 2NY Tel +44(0)1438 763772 Fax +44(0)1438 764918 e-mail: iml67644 {} gsk.com --=_alternative 005CCB7380256FCD_= Content-Type: text/html; charset=us-ascii Content-Transfer-Encoding: 7bit
The deadline for registration to the UKQSAR and Chemoinformatics group meeting is 25th March.  

The event will be hosted by IDBS
and the University of Surrey and will take place the 14th April
2005 in Guildford. There is a great programme lined up, including talks
> from Alex Tropsha, Joanna Jaworska, Peter Willett and Lowell Hall.

For full details of the event, including how to register, follow this link:
http://www.ukqsar2005.com/

In addition, on the 13th April there will be an opportunity to learn more about IDBS's new Drug Discovery Technologies. Follow the same link to learn more.

As usual, posters will be an important part of the meeting, so please
present your recent work to the rest of the Group (a check box for poster
presentations is included on the online booking form).

If you have any queries relating to the event please contact the
organisers:

Beth Thomas and Melanie Strangwick, IDBS
+44 (0) 1483 595 010
ukqsar {} idbs.com
http://www.idbs.com



Iain McLay
GlaxoSmithKline Medicines Research Centre
Computational and Structural Sciences
Stevenage
Hertfordshire, UK
SG1 2NY

Tel +44(0)1438 763772
Fax +44(0)1438 764918
e-mail: iml67644 {} gsk.com --=_alternative 005CCB7380256FCD_=-- From chemistry-request@ccl.net Wed Mar 23 13:07:24 2005 Received: from cicero1.cybercity.dk (cicero1.cybercity.dk [212.242.40.4]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j2NI7IhI023789 for ; Wed, 23 Mar 2005 13:07:18 -0500 Received: from user3.cybercity.dk (user3.cybercity.dk [212.242.41.36]) by cicero1.cybercity.dk (Postfix) with ESMTP id 09FBB7E4561 for ; Wed, 23 Mar 2005 17:10:17 +0100 (CET) Received: from [192.168.100.12] (port2051.ds1-khk.adsl.cybercity.dk [212.242.211.98]) by user3.cybercity.dk (Postfix) with ESMTP id 91E8393C83 for ; Wed, 23 Mar 2005 17:10:16 +0100 (CET) Message-ID: <4241951D.3070306 {} geisshirt.dk> Date: Wed, 23 Mar 2005 17:11:09 +0100 From: Kenneth Geisshirt User-Agent: Mozilla Thunderbird 0.9 (X11/20041127) X-Accept-Language: en-us, en MIME-Version: 1.0 To: CHEMISTRY {} ccl.net Subject: Re: CCL:Queuing systems References: <424162D4.3080201 {} ens-lyon.fr> In-Reply-To: <424162D4.3080201 {} ens-lyon.fr> X-Enigmail-Version: 0.89.0.0 X-Enigmail-Supports: pgp-inline, pgp-mime Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit X-Spam-Status: No, score=0.0 required=5.0 tests=none autolearn=failed version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net Paul Fleurat-Lessard wrote: > Dear CCLers, > > We are using linux clusters (36 and 16 nodes) and for now PBS as a > queuing system. However, we are many users with different needs and > right now it appears that we should benefit from a 'fair share' queuing > system. > Which system do you use for this ? Take a look at Torque and maybe Maui as scheduler. /kneth