From chemistry-request@server.ccl.net Mon Dec 21 03:31:17 1998 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id DAA07710 for ; Mon, 21 Dec 1998 03:31:16 -0500 Received: from org.chem.msu.su (org.chem.msu.su [158.250.32.94]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id DAA08925 Mon, 21 Dec 1998 03:27:10 -0500 (EST) Received: (from serge@localhost) by org.chem.msu.su (8.8.8/8.8.8) id LAA14207 for chemistry@www.ccl.net; Mon, 21 Dec 1998 11:26:39 +0300 (MSK) (envelope-from serge) Date: Mon, 21 Dec 1998 11:26:39 +0300 (MSK) From: "Serge A. Pisarev" Message-Id: <199812210826.LAA14207@org.chem.msu.su> To: chemistry@www.ccl.net Subject: TWO questions Lines: 33 MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCLers! Is there anybody who could help me: 1) When using the AIMPAC package compiled under Windows 95 EXT94B crashes in bond critical points search, when fifth bond path is tracing in the single run. The crash is accompanied with the message: - DOMAIN error Does anybody else encounter this problem? Is the crash caused by the program or by the compiler? (I used Digital Visual FORTRAN 5) 2) Where could I find the solutions (if any analytical) and/or their properties or anything about the solving the 2D Schroedinger equation in polar coordinate system (r,phi) with strongly anharmonic in r, independend of phi potential, e.g. n U(r)= SUM V[j] * r**(2*j) j=1 Thank you in advance. Wish you Merry Christmas, Happy New Year and all the best! Serge ---- Serge Pisarev QSAR and Computational Organic Chemistry Group, Moscow State University, Moscow, Russia. email: serge@org.chem.msu.su From chemistry-request@server.ccl.net Mon Dec 21 08:12:19 1998 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id IAA07899 for ; Mon, 21 Dec 1998 08:12:14 -0500 Received: from sumh1.rdg.ac.uk (pp@sumh1.rdg.ac.uk [134.225.16.4]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id IAA09696 Mon, 21 Dec 1998 08:08:27 -0500 (EST) Received: from rubens by sumh1.rdg.ac.uk; Mon, 21 Dec 1998 13:08:22 +0000 Sender: ssr97lrc@reading.ac.uk Message-ID: <367E49DD.41C6@rdg.ac.uk> Date: Mon, 21 Dec 1998 13:15:09 +0000 From: "l.r.cooper" Organization: pedal X-Mailer: Mozilla 3.01SGoldC-SGI (X11; I; IRIX 6.3 IP32) MIME-Version: 1.0 To: CHEMISTRY@www.ccl.net CC: Piercarlo.Fantucci@unimi.it Subject: 'Easy' Gromos Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit dear CCL, does anyone know where i can get a copy of easy gromos? i will of course summarise. thanks in advance & merry christmas. -- Ad Astra Per Aspera Lee ======================================================= \Mr. Lee R. Cooper Bsc(Hons) MSc, Parallel, Emergent\\\\ \\& Distributed Architechture Laboratory, Dept. of\\\\\\\ \\\Computer Science, University of Reading, Whiteknights\\ \\\\PoBox 225, Reading, Berkshire. RG6 6AY (UK)\\\\\\\\\\\\ \\\\\Tel +44 (0)118 987 5123 x7645 (0915-1700)Fax\\\\\\\\\\\ \\\\\\Tel +44 (0)118 931 8188 x7817 (1900-2300)0118 975 1994\ =============================================================== From chemistry-request@server.ccl.net Mon Dec 21 15:07:07 1998 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id PAA07980 for ; Mon, 21 Dec 1998 15:07:07 -0500 Received: from euch6o.chem.emory.edu (euch6o.chem.emory.edu [170.140.39.144]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id PAA14244 Mon, 21 Dec 1998 15:03:14 -0500 (EST) Received: from emory.edu (localhost [127.0.0.1]) by euch6o.chem.emory.edu (950413.SGI.8.6.12/950213.SGI.AUTOCF) via ESMTP id OAA11069 for ; Mon, 21 Dec 1998 14:57:47 -0500 Sender: cornett@emory.edu Message-ID: <367EA83B.B2073B80@emory.edu> Date: Mon, 21 Dec 1998 14:57:47 -0500 From: Ben Cornett X-Mailer: Mozilla 4.06 [en] (X11; I; IRIX64 6.4 IP30) MIME-Version: 1.0 To: CCL Subject: Re: CCL:Re: CCL:G:Linux vs Windows 95 vs Windows NT References: Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Ruth Tanner wrote: > If I want to convince my > supervisor that Unix is the way to go, I need some stats about running > time and efficiency (specifically regarding Gaussian 98) that show that > Unix is the preferred platform. > Dear Ruth, I would be surprised if Gaussian runtimes differed very much between the two OSes. If they do, I expect it would be mainly dependent on the quality of the different compilers used, rather than OS performances. However, as D. Mariano. A. Vera points out, it's nice not to have your machine crash during a calculation :-) Likely as not you have seen this, but there is a nice paper by Nicklaus et al in J. Chem. Inf. Comput. Sci, 38(5)893-905 1998, which discusses Gaussian calculations on linux-based PCs. Please post a summary if you hear from anyone who has done a fair benchmark comparing G runtimes under windows and linux. Thanks. Best, Ben Cornett Emory University Atlanta, GA US