From owner-chemistry@ccl.net Thu Mar 8 08:20:00 2007 From: "Orlin Blajiev Orlin.Blajiev : vub.ac.be" To: CCL Subject: CCL: JOB HAS EXHAUSTED ITS CPU ALLOTMENT Message-Id: <-33766-070308081049-23593-uA6x8AHIyhTggIoGkQQnkA/./server.ccl.net> X-Original-From: Orlin Blajiev Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Thu, 08 Mar 2007 14:10:11 +0100 MIME-Version: 1.0 Sent to CCL by: Orlin Blajiev [Orlin.Blajiev]^[vub.ac.be] Hi everyone, Could somebody let me know what the statement JOB HAS EXHAUSTED ITS CPU ALLOTMENT for Gamess means.? TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT =-708779934 ... END OF INTEGRAL TRANSFORMATION ... CPU TIME: STEP = 26041.81 , TOTAL = 42770.5 SECONDS ( 712.8 MIN) WALL CLOCK TIME: STEP = 27956.20 , TOTAL = 44753.4 SECONDS ( 745.9 MIN) CPU UTILIZATION: STEP = 93.15%, TOTAL = 95.57% **** JOB HAS EXHAUSTED ITS CPU ALLOTMENT **** 36000. 7 20 9 0 0 1 2 1 1 1 1 197271 1 4998 EXECUTION OF GAMESS TERMINATED ABNORMALLY AT 4:02:04 LT 8-MAR-2007 187297452 WORDS OF DYNAMIC MEMORY USED Best regards, Orlin -- ECASIA '07 will take place in Brussels > From 9th to 14th September 2007 http://www.ecasia07.be/ Orlin Blajiev Department of Metallurgy, Electrochemistry and Materials Science Faculty of Applied Science Vrije Universiteit Brussel Pleinlaan 2, B-1050 Brussels Belgium http://www.vub.ac.be/META/ tel.: 32-(0)2-6293538 fax : 32-(0)2-6293200 From owner-chemistry@ccl.net Thu Mar 8 09:41:00 2007 From: "Shobe, David David.Shobe[A]sud-chemie.com" To: CCL Subject: CCL: JOB HAS EXHAUSTED ITS CPU ALLOTMENT Message-Id: <-33767-070308093911-22355-HPX2Rwt9q5nYQeRkWcA16Q ~ server.ccl.net> X-Original-From: "Shobe, David" Content-class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Thu, 8 Mar 2007 15:38:51 +0100 MIME-Version: 1.0 Sent to CCL by: "Shobe, David" [David.Shobe a sud-chemie.com] It means there's a limit on how long the calculation can take, before it is forcefully terminated by the operating system. If GAMESS is running on your own computer, you can increase the time limit using the TIMLIM variable in the $SYSTEM portion of the input file. If your input file does not contain a $SYSTEM then insert a line: " $SYSTEM TIMLIM=10080 $END" If GAMESS is running on a public computer, the time limit may have been imposed by the administrators, in which case you're out of luck. Regards, --David Shobe Süd-Chemie, Inc. Attention to detial is essentail. -----Original Message----- > From: owner-chemistry!A!ccl.net [mailto:owner-chemistry!A!ccl.net] Sent: Thursday, March 08, 2007 8:10 AM To: Shobe, David Subject: CCL: JOB HAS EXHAUSTED ITS CPU ALLOTMENT Sent to CCL by: Orlin Blajiev [Orlin.Blajiev]^[vub.ac.be] Hi everyone, Could somebody let me know what the statement JOB HAS EXHAUSTED ITS CPU ALLOTMENT for Gamess means.? TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT =-708779934 ... END OF INTEGRAL TRANSFORMATION ... CPU TIME: STEP = 26041.81 , TOTAL = 42770.5 SECONDS ( 712.8 MIN) WALL CLOCK TIME: STEP = 27956.20 , TOTAL = 44753.4 SECONDS ( 745.9 MIN) CPU UTILIZATION: STEP = 93.15%, TOTAL = 95.57% **** JOB HAS EXHAUSTED ITS CPU ALLOTMENT **** 36000. 7 20 9 0 0 1 2 1 1 1 1 197271 1 4998 EXECUTION OF GAMESS TERMINATED ABNORMALLY AT 4:02:04 LT 8-MAR-2007 187297452 WORDS OF DYNAMIC MEMORY USED Best regards, Orlin -- ECASIA '07 will take place in Brussels > From 9th to 14th September 2007 http://www.ecasia07.be/ Orlin Blajiev Department of Metallurgy, Electrochemistry and Materials Science Faculty of Applied Science Vrije Universiteit Brussel Pleinlaan 2, B-1050 Brussels Belgium http://www.vub.ac.be/META/ tel.: 32-(0)2-6293538 fax : 32-(0)2-6293200http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtThis e-mail message may contain confidential and / or privileged information. If you are not an addressee or otherwise authorized to receive this message, you should not use, copy, disclose or take any action based on this e-mail or any information contained in the message. If you have received this material in error, please advise the sender immediately by reply e-mail and delete this message. Thank you. From owner-chemistry@ccl.net Thu Mar 8 11:21:00 2007 From: "Raphael A. Bauer raphael.bauer : charite.de" To: CCL Subject: CCL: Free Tool for conformer generation Message-Id: <-33768-070308041705-29583-1oayn+DcuXTPNn4vRaCnRg::server.ccl.net> X-Original-From: "Raphael A. Bauer" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Thu, 08 Mar 2007 10:17:13 +0100 MIME-Version: 1.0 Sent to CCL by: "Raphael A. Bauer" [raphael.bauer**charite.de] Raphael A. Bauer raphael.bauer{:}charite.de wrote: > I am wondering if anybody of you knows a tool for the generation of > conformers. Pretty much what Catalyst does. But - for my project I would ... Thanks for all your recommendations! I'll try to give you an update what I did actually within an month or so... Raphael From owner-chemistry@ccl.net Thu Mar 8 19:42:01 2007 From: "bejoly###nordnet.fr" To: CCL Subject: CCL: Stahl and French chemistry Message-Id: <-33769-070308171735-3836-tRlRr7LyhrposhgyEt+6Mg(!)server.ccl.net> X-Original-From: Content-Disposition: inline Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset="us-ascii" Date: Thu, 08 Mar 2007 22:28:04 +0100 MIME-Version: 1.0 Sent to CCL by: [bejoly _ nordnet.fr]

 Workshop on Stahl and french chemistry in the late eighteenth cent= ury

 We organize a workshop on the relation between the ea= rly 18th century =0D chemists in Europe and Stahl, at the Twelfth Congress of the =0D International Society for Eighteenth-Century Studies (SIEDS) that will =0D be held in Montpellier (France) from July 8th to 15th, 2007.

Histori= ans of chemistry often introduce bonds between Stahl’s Chemistry =0D and the French 18th century Chemistry only through the deformed =0D reception of Phlogistic doctrines in the second half of the century. =0D This approach does not seem very satisfactory: first because it reduces =0D stahlian Chemistry to a particular aspect, second and foremost, because =0D it neglects the exchanges which seem to have existed between Stahl and =0D the early French 18th century chemists. For example, there are =0D similarities between Homberg’s Sulphur principle and Phlogistic; or = =0D between stahlian Chemistry and Geoffroy’s doctrine of affinities. We = =0D thus propose to the historians of Chemistry who work over these authors =0D or this period to confront their points of view and to exchange their =0D information in order to make clearer the part of Stahl in the History of = =0D Chemistry of this time when 18th century European chemical thought was =0D forming.

If you are interested by this workshop, you may subscribe at= http://www.congreslumieres= 2007.org or send a mail to:

=0D =0D

bernard.j= oly:+:nordnet.fr

=0D =0D

r= emi.franckowiak:+:univ-lille1.fr

=0D =0D

Bernard Joly
professeur de philosophie et d'his= toire des sciences à kl'universit=E9 de Lille3

R=E9mi Franckowiak
maître de conf=E9rences d'histoire de la= chimie à l'universit=E9 de Lille1