From ccchai@romance.kaist.ac.kr Tue Apr 2 08:20:19 1996 Received: from romance.kaist.ac.kr for ccchai@romance.kaist.ac.kr by www.ccl.net (8.7.1/950822.1) id HAA02714; Tue, 2 Apr 1996 07:56:50 -0500 (EST) Received: (from ccchai@localhost) by romance.kaist.ac.kr (8.6.12h2/8.6.9) id VAA27343; Tue, 2 Apr 1996 21:47:34 +0900 From: Chai Chong Chul Message-Id: <199604021247.VAA27343@romance.kaist.ac.kr> Subject: CCL:summary for Optimal Spec for Molecular Modelling To: rvn@genie.terra.co.il Date: Tue, 2 Apr 1996 21:47:34 +0900 (KST) Cc: chemistry@www.ccl.net X-Mailer: ELM [version 2.4 PL21-h4] MIME-Version: 1.0 Content-Type: text/plain; charset=iso-2022-kr Content-Transfer-Encoding: 7bit From Tom.Huff@owens-corning.com Mon Apr 1 22:08:31 1996 Return-Path: Tom.Huff@owens-corning.com Received: from ocfw.owens-corning.com (ocfw.owens-corning.com [204.240.213.18]) by romance.kaist.ac.kr (8.6.12h2/8.6.9) with ESMTP id WAA24538 for ; Mon, 1 Apr 1996 22:08:31 +0900 Received: (from smtp@localhost) by ocfw.owens-corning.com (8.6.10/8.6.10) id IAA04285 for ; Mon, 1 Apr 1996 08:06:53 -0500 Received: from tolwt(100.1.133.231) by ocfw via smap (V1.3) id sma004275; Mon Apr 1 08:06:26 1996 Received: by tolwt.owens-corning.com (1.37.109.16/16.2-WT4.0) id AA271204275; Mon, 1 Apr 1996 08:11:15 -0500 Date: Mon, 1 Apr 1996 8:06:00 -0500 From: "Tom.Huff" Message-Id: Subject: SGI Machines To: ccchai@romance.kaist.ac.kr Status: RO X400-Mts-Identifier: [ /P=OCF/A=COMPUSERVE/C=US/ ; c\wtccm1to\960401081026d ] X-Mailer: Worldtalk (4.0.2-p4)/STREAM We are in the process of obtaining some new workstations at Owens Corning and we are going with the configuration recommended by your SGI representative, that is Mips 10k chips, Solid IMPACT Graphics, 128 MB RAM and 4GB Hard Disk. The R4400 chips are older and slower than the R10000 chips. The standard Spec Integer and Floating Point benchmark tests have just changed so there is not a one to one comparison between the R4400 and R10000 chips. However, based upon my reading about the Spec benchmarks, I expect that the first R10000 chips will be 2 to 3 times faster than the fastest R4400 chips available. I have heard from SGI that they have seen speed ups in that range for some computational chemistry programs that they have run in their testing. The speed increase depends upon the specific type of modeling work that you are doing. We use Cerius 2 from MSI and are concerned about immediate compatibility. I have not yet been able to get a firm response from MSI with regard to compatibility with the IRIX 6.2 operating system which will be on the R10000 chips. I know compatibility testing has been performed. It is SGI's intent to have binary compatibility between IRIX 6.1 (current operating system) and IRIX 6.2 for all major programs. Since computational chemistry is a major market for SGI, I am sure they are doing the best they can to insure compatibility. The worst situation would be to wait for the next release of Cerius 2 which MSI has assured us will definitely be compatible with IRIX 6.2 I hope this helps. Tom Huff tom.huff@owens-corning.com From ross@cgl.ucsf.EDU Mon Apr 1 02:39:48 1996 Return-Path: ross@cgl.ucsf.EDU Received: from socrates.ucsf.EDU (ross@socrates.ucsf.EDU [128.218.27.3]) by romance.kaist.ac.kr (8.6.12h2/8.6.9) with ESMTP id CAA22058 for ; Mon, 1 Apr 1996 02:39:48 +0900 From: ross@cgl.ucsf.EDU Received: (from ross@localhost) by socrates.ucsf.EDU (8.7.3/GSC4.25) id JAA32343 for ccchai@romance.kaist.ac.kr; Sun, 31 Mar 1996 09:41:09 -0800 (PST) Date: Sun, 31 Mar 1996 09:41:09 -0800 (PST) Message-Id: <199603311741.JAA32343@socrates.ucsf.EDU> To: ccchai@romance.kaist.ac.kr Subject: Re: CCL:[Q] Optimal Spec for Molecular Modelling. Status: RO And they suggested new model with Mips R10k chips, Solid IMPACT GraphicsCards, 128M RAM, and 4G Hard DISK. unless you are using high-end graphics, the solid impact may be overkill - I would ask the providers of your graphics programs. E.g. if most of what you look at is wire frame models of molecules, fast texture mapping (the solid impact feature) is wasted. But, because we have extra money , We are considering to buy another machine, which is Mips R4400 chips, Solid IMPACT GRAPHICS Cards, 128M RAM, and 4G Hard DISK. If you expect to do much scientific calculation (as opposed to mainly graphics), the R4400 is a waste compared to r10000. An r8000 is 1/2 the speed of a C90 processor for molecular mechanics, I expect an r4400/250MHz would be about 1/2 the speed of the r8000, and the r10000 might be as much as twice the r8000. See the benchmarks on http://www.amber.ucsf.edu/amber/ Bill Ross >>> That's All... Have you any other Information ? Good Luck!!! -- ____________________________________________________________________________ ___ ___ | | // A I S T Chong Chul Chai(e-mail:ccchai@muse.kaist.ac.kr) | |-// 1 9 9 5 Department of Chemistry and Center for Molecular Science. | |-\\ Korea Adv. Inst. of Sci. & Tech., Tel: 042-869-2853. | | \\ 373-1, Kusungdong, Yusungku, Taejon, 305-701 Korea. --- --- alcohol in ara,csqueen,kids bbs http://muse.kaist.ac.kr/~ccchai ============================================================================ From jkl@ccl.net Tue Apr 2 10:20:19 1996 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.7.1/950822.1) id JAA05649; Tue, 2 Apr 1996 09:32:31 -0500 (EST) Received: from krakow.ccl.net for jkl@ccl.net by bedrock.ccl.net (8.7.1/950822.1) id JAA27164; Tue, 2 Apr 1996 09:32:31 -0500 (EST) From: Jan Labanowski Received: for jkl@ccl.net by krakow.ccl.net (8.6.10/920428.1525) id JAA05376; Tue, 2 Apr 1996 09:32:28 -0500 Date: Tue, 2 Apr 1996 09:32:28 -0500 Message-Id: <199604021432.JAA05376@krakow.ccl.net> To: chemistry@www.ccl.net Subject: ChemPhysLet ToC via e-mail FREE Cc: jkl@ccl.net Dear members of the CCL-list, Elsevier Science is pleased to announce a free e-mail alerting service for Chemical Physics Letters (CPLETT). If you would like to receive advance notice of the contents of CPLETT please follow the instructions below. If you have any colleagues who you think may wish to receive this information, please feel free to send this e-mail message on to them. ------------------------------------------------------------------------ The instructions for subscribing to the service are as follows: To subscribe to this service send an e-mail message to chemphys-e@elsevier.nl with the words subscribe cplett-c in the subject line of the message (do not put any other text in the subject line). ------------------------------------------------------------------------- It would be a great help if new subscribers could put their name, e-mail and postal addresses and fax number in the body of the subscribe message. Contact person: James Carne e-mail: j.carne@elsevier.nl fax: +31 20 485 2845 Elsevier Science Chemistry & Chemical Engineering Department P.O. Box 330 1000 AH Amsterdam The Netherlands From owner-chemistry@ccl.net Tue Apr 2 18:20:26 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id RAA14537; Tue, 2 Apr 1996 17:56:20 -0500 (EST) Received: from www.hyper.com for polowin@hyper.hyper.com by bedrock.ccl.net (8.7.1/950822.1) id RAA08757; Tue, 2 Apr 1996 17:56:17 -0500 (EST) Received: from hyper.hyper.com (hyper.hyper.com [204.50.97.9]) by www.hyper.com (8.6.12/8.6.12) with SMTP id RAA00274; Tue, 2 Apr 1996 17:56:27 -0500 Received: by hyper.hyper.com (920330.SGI/920502.SGI) for @www.hyper.com:crawford.ra@pg.com id AA20656; Tue, 2 Apr 96 17:56:22 -0500 Date: Tue, 2 Apr 96 17:56:22 -0500 From: polowin@hyper.hyper.com (Joel Polowin) Message-Id: <9604022256.AA20656@hyper.hyper.com> To: chemistry@ccl.net, Subject: Re: CCL:Calcium Basis Sets Hi, Ray. > Recently, I began some structural calculations on calcium complexes. > So far, I have only found 3 RHF basis sets which allow me to have Ca as an > atom -- PM3 (parameterized by Spartan), STO-3G, and 3-21G(*). The > calculations which I am doing require a bit more precision than these basis > sets allow, but I cannot find any other basis sets which are parameterized > for Calcium. If anyone can help, it will be greatly appreciated. HyperChem includes Ca parameters for ZINDO/1. Release 4.5, with _ab initio_ calculations, has Ca parameters in basis sets STO-2G and -2G* through STO-6G and -6G*; the references for these basis sets are Hehre, Stewart and Pople, _J. Chem. Phys._ *51*, 2657 (1969); Collins, Schleyer, Binkley, and Pople, _J. Chem. Phys._ *64*, 5142 (1976); and Stewart, _J. Chem. Phys._ *52*, 431 (1970). Joel ------------ Joel Polowin, Ph.D. Manager, Scientific Support Email to: polowin@hyper.com Hypercube Inc, 419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040 Info requests to: info@hyper.com Support questions to: support@hyper.com Email group: Send "subscribe hyperchem" to hyperchem-request@hyper.com WWW: http://www.hyper.com/ From owner-chemistry@ccl.net Tue Apr 2 22:20:25 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id VAA17393; Tue, 2 Apr 1996 21:29:28 -0500 (EST) Received: from ce.ifisicam.unam.mx.ifisicam.unam.mx for ramon@ce.ifisicam.unam.mx by bedrock.ccl.net (8.7.1/950822.1) id VAA10643; Tue, 2 Apr 1996 21:29:26 -0500 (EST) Message-Id: <199604030229.VAA10643@bedrock.ccl.net> Received: by ce.ifisicam.unam.mx (1.38.193.3/16.2) id AA05442; Tue, 2 Apr 96 20:25:55 -0600 From: Ramon Garduno Subject: SGI: THANK YOU ALL! To: chemistry@ccl.net (POST MSG's) Date: Tue, 2 Apr 96 20:25:55 CST Mailer: Elm [revision: 70.85] Dear CCLers, I am very grateful to those who answered to my question regarding the installation of software different to that of sgi updates. Special thanks to Omar G. Stradella from sgi.com who provided the key for this to work. I hope that enclosing the main answer will help others who have a cdrom unit in one sgi machine and want to install third party software in another sgi machine that does not have a cdrom unit. 1) Delete line containing "/CDROM" in both /etc/xtab and /etc/fstab in host with cdrom unit. 2) Delete line containing "/CDROM/" in /etc/exports in host with cdrom unit. 3) Insert cdrom with software in host with cdrom unit. 4) Make sure that the CDROM is installed with "df; ls /CDROM". These instructions will let you know if the cdrom unit is recognized. 5) Now, that the CDROM is recognized, add a line with "/CDROM" in /etc/exports 6) Execute "exportfs -a" in host with cdrom unit. DO NOT TRY TO INSTALL THE DCROM WITH MOUNT, this will screw up the procedure!!! 7) In sgi machine without cdrom unit, mount hots:/CDROM into /CDROM via NFS mount manager. 8) Umount /CDROM, and mount /CDROM as root in sgi machine without cdrom. 9) Now "ls /CDROM", and you will be able to see the archives in the cdrom with software. 10) Follow instructions to install software. Cheers, P.S. For those concerned, I have no quarrel with BIOSYM/MSI or SGI Inc., my question was simply technical. -- ____________________________________________________________________________ Dr. Ramon Garduno-Juarez Research Professor in Biophysics INSTITUTO DE FISICA | EMAIL: ramon@ce.ifisicam.unam.mx UNIVERSIDAD NAL. AUTONOMA DE MEXICO | rgard@redvax1.dgsca.unam.mx Laboratorio de Cuernavaca | VOICE: (73)175388 Apdo. Postal 48-3 | (73)111611 62251 Cuernavaca, Morelos | FAX: (73)111603 MEXICO | (73)173077 ___________________________________ EOF _____________________________________