From tp@elptrs7.rug.ac.be Fri Nov 29 05:49:58 1996 Received: from elptrs7.rug.ac.be for tp@elptrs7.rug.ac.be by www.ccl.net (8.8.3/950822.1) id FAA16478; Fri, 29 Nov 1996 05:06:33 -0500 (EST) Received: from localhost by elptrs7.rug.ac.be (AIX 4.1/UCB 5.64/4.03) id AA16356; Fri, 29 Nov 1996 11:07:42 +0100 Date: Fri, 29 Nov 1996 11:07:42 +0100 (NFT) From: "Park, Tae-Yun" To: Computational Chemistry List Subject: Parallel computation Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear all, Sorry if this message is out of topic in this mailing list, but I decided to ask help through CCL since I think many people in Computational Chemistry usually carry out a lot of heavy numerical calculation with computers. Recently I need to perform a kind of optimization calculation programed by myself in Fortran and C. So far, an IBM RS/6000(43P) station has been used for my calculation, but today I found that, with only this computer, it would be almost impossible to get the result of my recent program in a reasonable time, since the amount of calculation is so huge. In my lab., there are many workstations like 43P available, which are fully networked each other. My question is the following: Is there any way (by software or shell programming) that I can use all the CPUs of independent but networked stations simultaneously(in a parallel way) for my calculation to enhance the speed of the calculation? Any advice/suggestion/information/help will be greatly appreciated. Thanks a lot in advance. Sincerely, Park, TAE-YUN Ph.D. student =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= State University of Ghent Laboratorium voor Petrochemische Techniek Krijgslaan 281, Blok S5 9000 Gent, Belgium TEL:+(32)-0(9)-264-4527 FAX:+(32)-0(9)-264-4999 e-mail: tp@elptrs7.rug.ac.be =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= From HEELISP@DELTA.newi.ac.uk Fri Nov 29 12:50:03 1996 Received: from dylan.newi.ac.uk for HEELISP@DELTA.newi.ac.uk by www.ccl.net (8.8.3/950822.1) id LAA17973; Fri, 29 Nov 1996 11:52:58 -0500 (EST) Received: by dylan.newi.ac.uk (5.57/25-eef) id AA04066; Fri, 29 Nov 96 16:51:30 GMT Message-Id: <9611291651.AA04066@dylan.newi.ac.uk> Sender: From: "Paul Heelis, Research" Organization: North East Wales Institute To: chemistry@www.ccl.net Date: Fri, 29 Nov 1996 16:55:11 GMT Subject: tautomers X-Confirm-Reading-To: "Paul Heelis, Research" X-Pmrqc: 1 Return-Receipt-To: "Paul Heelis, Research" Priority: normal X-Mailer: Pegasus Mail/Windows (v1.20-pr2) Dear All, I am trying to compute the most stable tautomeric form (a keto -iminol). I have heard it said, that in general, heats of formation are not much good as the tautomers have very close values. Does anyone know where I could find a reference stating the above/or discussing it. Thanks in advance Paul Heelis Dr. P.Heelis Reader in Chemistry Faculty of Science and Technology North East Wales Institute Mold Rd Wrexham Ll11 2AW UK From dsmith@CTCnet.Net Fri Nov 29 13:50:14 1996 Received: from home.CTCnet.Net for dsmith@CTCnet.Net by www.ccl.net (8.8.3/950822.1) id NAA18234; Fri, 29 Nov 1996 13:06:35 -0500 (EST) Received: from fock by home.CTCnet.Net (SMI-8.6/SMI-SVR4) id NAA29572; Fri, 29 Nov 1996 13:04:11 -0500 Date: Fri, 29 Nov 1996 13:04:11 -0500 Message-Id: <199611291804.NAA29572@home.CTCnet.Net> X-Sender: dsmith@pop.dasgroup.com X-Mailer: Windows Eudora Version 1.4.4 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: CHEMISTRY@www.ccl.net From: dsmith@CTCnet.Net (Douglas A. Smith Ph.D.) Subject: polymer journals for computational work What (specifically) polymer journals are read by and published in by scientists and engineers doing computational work on polymeric systems? Please give as much detail as you like, and send directly to me. I will summarize for the net. Doug -- Dr. Douglas A. Smith, President and CEO | voice: (814) 255-7859 The DASGroup, Inc. | fax: (814) 255-3517 1732 Lyter Drive, 2nd Floor | email: dsmith@dasgroup.com Johnstown, PA 15905 | WWW: http://www.dasgroup.com Contract R&D specialists in modeling, simulation, synthesis and risk assessment for chemistry, materials science, and biotechnology.