From chemistry-request@ccl.net Fri Feb 18 05:46:34 2005 Received: from oceanite.ens-lyon.fr (oceanite.ens-lyon.fr [140.77.1.22]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id j1IAkX8P017008 for ; Fri, 18 Feb 2005 05:46:33 -0500 Received: from localhost (oceanite.ens-lyon.fr [127.0.0.1]) by oceanite.ens-lyon.fr (Postfix) with ESMTP id 65590320596; Fri, 18 Feb 2005 10:14:53 +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 02637-03; Fri, 18 Feb 2005 10:14:53 +0100 (CET) Received: from fugue (fugue.ens-lyon.fr [140.77.2.112]) by oceanite.ens-lyon.fr (Postfix) with ESMTP id 1EDE53204B1; Fri, 18 Feb 2005 10:14:52 +0100 (CET) Date: Fri, 18 Feb 2005 10:21:11 +0100 (CET) From: Christian Melkonian X-X-Sender: To: Bryan Putnam Cc: Subject: Re: CCL:g03 on an IA32 platform running RH Enterprise In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Virus-Scanned: by amavisd-new-20030616-p10 (Debian) at ens-lyon.fr X-Spam-Status: No, hits=3.0 required=7.5 tests=NO_RDNS2 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hello, Sorry for my English. I've compiled G03-B.05 with success on a RH Entreprise in a cluster of Athlon with IFC and PGF 5.0. How ? I've just changed the "!=" by "==" in the bsd/mdutil.c (I found this clue with Google, not by Gaussian) where the message appears. Why ? Because the same version on Pentium with Mandrake works very well with IFC. But one consequence is : It's very very slow (???) and sometimes it doesn't work properly... Christian On Thu, 17 Feb 2005, Bryan Putnam wrote: > Dear all, > > I realize that Gaussian, Inc. officially supports only SuSE or Red Hat > Linux on IA32 platforms. However, has anyone had any success in building > an IA32 (i386, 32-bit) version of g03-C.02 (or any earlier version of g03) > on a 32-bit system running Red Hat Enterprise? I was however able to get > an IA64 (AMD64) version to work correctly on an Opteron64 running RHE. > > I was able to get an IA32 version of g03-C.02 to build and run correctly > on a Debian system, but on a RH Enterprise system, we get the error > message: > > Erroneous write during file extend. write -1 instead of 4096 > Probably out of disk space. > Write error in NtrExt1 > > I've tried lots of ideas, using pgi-5.1-4, pgi-5.1-6, pgi-5.2-4, tried > linking statically, turned off optimization, etc., but no success > > Any ideas appreciated! > Thanks, > Bryan > > Bryan F. Putnam > Rosen Center for Advanced Computing > Information Technology at Purdue (ITaP) > Young Hall 519 > Ph 765-496-8225 Fax 765-494-0566 > bfp _()_ purdue.edu > > > > -= 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 _()_ ccl.net > > Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST _()_ 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 _()_ nd.edu (read about it on CCL Home Page) > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > > > > > > From chemistry-request@ccl.net Fri Feb 18 07:55:22 2005 Received: from hermes2.cf.ac.uk (hermes2.cf.ac.uk [131.251.0.113]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id j1ICtK8P024541 for ; Fri, 18 Feb 2005 07:55:20 -0500 Received: from maincf2p.cf.ac.uk ([131.251.7.125]) by hermes2.cf.ac.uk with esmtp (Exim 4.34) id 1D26FJ-0007Sb-AE for chemistry !v! ccl.net; Fri, 18 Feb 2005 11:24:29 +0000 Received: from [192.168.229.1] (molpro4.chem.cf.ac.uk [131.251.123.4]) by MAINCF2P.CF.AC.UK; Fri, 18 Feb 2005 11:24:22 +0000 Message-ID: <4215D03B.3030000 !v! Cardiff.ac.uk> Date: Fri, 18 Feb 2005 11:23:39 +0000 From: Peter Knowles User-Agent: Mozilla Thunderbird 1.0 (Windows/20041206) X-Accept-Language: en-us, en MIME-Version: 1.0 To: molpro !v! molpro.net Subject: Molpro Workshop Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit X-Spam-Status: No, hits=4.0 required=7.5 tests=IMPRONONCABLE_1,NO_RDNS2 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Molpro Workshop 5th - 6th April 2005, Imperial College London The EPSRC National Service for Computational Chemistry Software will be holding a two-day training workshop on the software package Molpro. The workshop will be held in the Chemistry Department at Imperial College London, United Kingdom on the 5th and 6th April 2005 and will be given by Professor Peter Knowles (Cardiff University) and Professor Hans-Joachim Werner (University of Stuttgart). The Molpro package for first-principles electronic structure computation (http://www.molpro.net) is oriented towards accurate and efficient description of electron correlation effects. It has particular strengths in the areas of strong static correlation (multireference methods), and also low-scaling methods for large molecules (local correlation), and these areas will be addressed in the workshop. The workshop is suitable for those with some knowledge of quantum chemistry, but no previous experience with Molpro is required. The workshop will consist of 50% lectures and 50% practical sessions. Topics to be covered include * Overview of Molpro, its capabilities, and how to control it. * Geometry, basis-sets, Hartree-Fock and Kohn-Sham calculations. * Overview of single-reference correlation methods for closed-shell and high-spin open-shell molecules * Basis sets for correlation, extrapolation and counterpoise techniques, application to structure and thermochemistry * Static correlation and excited states: the MCSCF method * Multireference methods for dynamic correlation: MRCI and CASPT2 * Local correlation methods * Case studies and Q&A Further information about the workshop can be found at the NSCCS web site, http://www.nsccs.ac.uk . Although the workshop is intended for users and potential users of the UK NSCCS service, a number of places for non-UK researchers are available now, and further places might be released after the 11 March registration closing date, according to demand. From chemistry-request@ccl.net Fri Feb 18 12:04:23 2005 Received: from web51310.mail.yahoo.com (web51310.mail.yahoo.com [206.190.38.176]) by server.ccl.net (8.12.8/8.12.8) with SMTP id j1IH4K8P006286 for ; Fri, 18 Feb 2005 12:04:20 -0500 Received: (qmail 29354 invoked by uid 60001); 18 Feb 2005 17:04:19 -0000 Comment: DomainKeys? See http://antispam.yahoo.com/domainkeys DomainKey-Signature: a=rsa-sha1; q=dns; c=nofws; s=s1024; d=yahoo.com; b=twKCn3ljKYTlXbEO6zaPrvgaXw+iTero01MkP941OI0zHmsjVkgSrtiCO85LDrySTEOaPiHmh45MAaa3OKeIJcAGb85VSIojWgKN3E9RqS/bjKHxdUY8ae6fTWGLEXErNxAnf+lVv/C+9iWlKLYRAy/yZUmmpKUKzXQhDaMHZ8g= ; Message-ID: <20050218170419.29352.qmail-.at.-web51310.mail.yahoo.com> Received: from [206.111.112.115] by web51310.mail.yahoo.com via HTTP; Fri, 18 Feb 2005 09:04:18 PST Date: Fri, 18 Feb 2005 09:04:18 -0800 (PST) From: Sengen Sun Subject: CCL: more references on orbitals and reality To: chemistry-.at.-ccl.net In-Reply-To: <200501180209.j0I29dk8005132-.at.-electra.cc.umanitoba.ca> MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Two recent science papers may be interesting to several people who asked me for references on this subject a few weeks ago. 1. A. J. Leggett "The Quantum Measurement Problem" Science 2005, 307, 871 2. J. Dunningham, A. Rau, K. Burnett; "From Pedigree Cats to Fluffy-Bunnies" Science 2005, 307, 872. Can human ever understand Schroedinger's cat that can exists in the two states of alive and dead in the same time? There have been enough bizarre arguments. We got to be realistic so that humans can understand. Also check the following web site on BADER's "Speaking out to a wall of silence": http://www.scientific-computing.com/scwmayjun03profile_richardbader.html You can see how hard it is to pursue vigorous and realistic science against the main stream of the misled community. Sengen __________________________________ Do you Yahoo!? Yahoo! Mail - Find what you need with new enhanced search. http://info.mail.yahoo.com/mail_250 From chemistry-request@ccl.net Fri Feb 18 18:46:10 2005 Received: from server.ccl.net (t157 [127.0.0.1]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id j1INkA8P021772 for ; Fri, 18 Feb 2005 18:46:10 -0500 Received: (from apache@localhost) by server.ccl.net (8.12.8/8.12.8/Submit) id j1INkAc2021770 for chemistry :a: ccl.net; Fri, 18 Feb 2005 18:46:10 -0500 Date: Fri, 18 Feb 2005 18:46:10 -0500 Message-Id: <200502182346.j1INkAc2021770 :a: server.ccl.net> X-Authentication-Warning: server.ccl.net: apache set sender to chemistry-request :a: ccl.net using -f From: "Asif, , Rahaman" To: chemistry :a: ccl.net X-Web-Message-Number: 050218184441-21719 Subject: W:Free conformational search/analysis software X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hi, Could you please tell me if there is free software for conformational search/analysis? Thank you in advance, Asif