From chemistry-request@server.ccl.net Mon Dec 10 12:04:49 2001 Received: from ucidoor.unitedcatalysts.com ([208.23.162.2]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id fBAH4mi10361 for ; Mon, 10 Dec 2001 12:04:49 -0500 Received: by ucidoor.unitedcatalysts.com; (8.8.8/1.3/10May95) id MAA17046; Mon, 10 Dec 2001 12:04:34 -0500 (EST) Received: from 10.1.0.50 by ucismtp02.unitedcatalysts.com (InterScan E-Mail VirusWall NT); Mon, 10 Dec 2001 12:04:29 -0500 (Eastern Standard Time) Received: from lvlxch01.unitedcatalysts.com ([10.16.100.88]) by lvlmail.unitedcatalysts.com (PMDF V6.0-24 #41777) with ESMTP id <0GO5001MV0IUEX@lvlmail.unitedcatalysts.com> for chemistry@ccl.net; Mon, 10 Dec 2001 11:59:18 -0500 (EST) Received: by lvlxch01.unitedcatalysts.com with Internet Mail Service (5.5.2650.21) id ; Mon, 10 Dec 2001 12:03:35 -0500 Content-return: allowed Date: Mon, 10 Dec 2001 12:03:34 -0500 From: "Shobe, Dave" Subject: 3 body problems To: "'CCL'" Message-id: <157A51F55AAAD3119CD70008C7B1629D01C15786@lvlxch01.unitedcatalysts.com> MIME-version: 1.0 X-Mailer: Internet Mail Service (5.5.2650.21) Content-type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id fBAH4ni10362 Maybe someone here knows this. It is well known that the Schrödinger equation has only been analytically solved for two-body problems: H, He+, Li++, ... My question (which may sound like hair splitting to some, but is actually a profound question) is: whether the 3-body problems He and (H2)+ are unsolved because people have not been clever enough to find the solution, or if they are unsolved because they CAN'T be solved using the usual functions (logarithms, sines, cosines, etc.) Just as certain integrals can't be expressed, and one has to make up new functions like the Bessel functions to "solve" the integration problem. --David Shobe Süd-Chemie Inc. phone (502) 634-7409 fax (502) 634-7724 email dshobe@sud-chemieinc.com Don't bother flaming me: I'm behind a firewall. From chemistry-request@server.ccl.net Mon Dec 10 12:07:19 2001 Received: from marcos.networkcs.com ([137.66.16.1]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id fBAH7Ji10484 for ; Mon, 10 Dec 2001 12:07:19 -0500 Received: from us.msp.networkcs.com (us.networkcs.com [137.66.12.15]) by marcos.networkcs.com (8.9.3/8.9.3) with ESMTP id LAA36121; Mon, 10 Dec 2001 11:07:04 -0600 (CST) (envelope-from rbw@networkcs.com) Received: (from rbw@localhost) by us.msp.networkcs.com (8.9.2/8.9.2) id LAA40981; Mon, 10 Dec 2001 11:07:04 -0600 (CST) (envelope-from rbw) Date: Mon, 10 Dec 2001 11:07:04 -0600 (CST) From: Richard Walsh Message-Id: <200112101707.LAA40981@us.msp.networkcs.com> To: chem@oxygen.chem.nthu.edu.tw, chemistry@ccl.net Subject: Re: CCL:Gaussian 98 benchmark for PC systems In-Reply-To: <20011208232215.A10603@OXYGEN.chem.nthu.edu.tw> Jen-Shiang Kenny wrote: >Dear Listers, > > We have got the information from Gaussian Inc. that distributing the >modified version of makefile or the instructions is violation to the licence >agreement. > What about a simple description of how to do it without any lines directly copied from the file? That is your intellectual property which I assume that you are free to distribute? Regards, Richard Walsh #--------------------------------------------------- # # Richard Walsh # Project Manager, Cluster Computing, Computational # Chemistry and Finance # netASPx, Inc. # 1200 Washington Ave. So. # Minneapolis, MN 55415 # VOX: 612-337-3467 # FAX: 612-337-3400 # EMAIL: rbw@networkcs.com, richard.walsh@netaspx.com # #--------------------------------------------------- # "What you can do, or dream you can, begin it; # Boldness has genius, power, and magic in it." # -Goethe #--------------------------------------------------- # "Without mystery, there can be no authority." # -Charles DeGaulle #--------------------------------------------------- # "Why waste time learning when ignornace is # instantaneous?" -Thomas Hobbes #--------------------------------------------------- From chemistry-request@server.ccl.net Mon Dec 10 12:58:30 2001 Received: from hqmailgwi1.aspentech.com ([208.201.88.4]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id fBAHwUi11852 for ; Mon, 10 Dec 2001 12:58:30 -0500 Received: by hqmailgwi1.aspentech.com with Internet Mail Service (5.5.2653.19) id ; Mon, 10 Dec 2001 12:55:59 -0500 Message-ID: <04F5C10E686CD51188F90008C7A4E9CCA8B6A4@cadbury.aspentech.com> From: Paul Mathias To: "'chemistry@ccl.net'" Subject: Application of Computational Chemistry to Property Prediction Date: Mon, 10 Dec 2001 12:58:14 -0500 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2653.19) Content-Type: text/plain; charset="iso-8859-1" I am interested in learning about experiences in the use of computational chemistry for the prediction of physical properties. By physical properties, I mean thermodynamic properties (e.g., density, heat capacity), transport properties (e.g., viscosity, thermal conductivity, diffusion coefficients) and phase equilibria (e.g., vapor pressure, vapor-liquid-solid equilibria). I am especially interested in learning about "chemical-engineering" uses of property prediction, i.e., where the properties are used for process and chemical-plant design. I will post a summary of the responses I get. Thanks, Paul Mathias Paul M. Mathias Aspen Technology, Inc. Ten Canal Park Cambridge, MA 02141-2201 mailto:Paul.Mathias@AspenTech.com http://www.AspenTech.com From chemistry-request@server.ccl.net Mon Dec 10 12:14:40 2001 Received: from relay.uni-heidelberg.de ([129.206.100.212]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id fBAHEdi10820 for ; Mon, 10 Dec 2001 12:14:40 -0500 Received: from fubini.pci.uni-heidelberg.de (fubini.pci.uni-heidelberg.de [129.206.21.240]) by relay.uni-heidelberg.de (8.10.2+Sun/8.10.2) with ESMTP id fBAHEKa05466; Mon, 10 Dec 2001 18:14:20 +0100 (MET) Received: from euklid (euklid.pci.uni-heidelberg.de [129.206.21.104]) by fubini.pci.uni-heidelberg.de (8.11.0/8.11.0/SuSE Linux 8.11.0-0.4) with SMTP id fBAHEEd07651; Mon, 10 Dec 2001 18:14:15 +0100 X-Authentication-Warning: fubini.pci.uni-heidelberg.de: Host euklid.pci.uni-heidelberg.de [129.206.21.104] claimed to be euklid Content-Type: text/plain; charset="iso-8859-1" From: Bernd Schubert To: chemistry@ccl.net Subject: Summary: CCL:G98 Basis set warning -- chkbasis keyword Date: Mon, 10 Dec 2001 18:14:14 +0100 X-Mailer: KMail [version 1.2] References: <01120711332400.09987@euklid> In-Reply-To: <01120711332400.09987@euklid> Cc: cbuth@fubini.pci.uni-heidelberg.de, help@gaussian.com MIME-Version: 1.0 Message-Id: <01121018141400.08197@euklid> Content-Transfer-Encoding: 8bit A few days before I wondered about a very strange behavior of G98 when I use G98A7 and the keyword "chkbasis". Well, though I still think it's a strange behavior of G98, it was my input error which caused the problem. I had specified "gen" and "chkbasis" but without giving any proper input for "gen". Normally "gen" without any input for it causes a abort of G98, but the combination of "gen" and "chkbasis" causes the usage of a completely different basis set (wherever this basis set comes from ?!). "Chkbasis" without "gen" works fine! Thanks again to Jim Hess from Gaussian Inc. who helped me to solve this problem. Bernd --------------------------------------------- My original question: > Hi, > > a few days before I tried to use the keyword chkbasis for the very first > time using G98A7. But when I checked if the same basis set has read in, as > I have used in the previous calculation, the output showed me that the > basis set had terribly enlarged -- 145 basis functions for my molecule from > the original DZP basis set (from > http://www.emsl.pnl.gov:2080/forms/basisform.html) had increased to 491 > basis functions for the same molecule. > Of course, the calculation took much more time than it should have using > the DZP basis set (I stopped it after 5h and used the original basis set > again -- calculation time about 10 min) > > Since I didn't find anything in the archives about this special 'feature', > I just wanted to inform you about it -- and perhaps the people from > Gaussian Inc. can give a statement about it. -- Bernd Schubert Physikalisch Chemisches Institut Abt. Theoretische Chemie INF 229, 69120 Heidelberg Tel.: 06221/54-5210 e-mail: bernd.schubert@tc.pci.uni-heidelberg.de -------------------------------------------------- Jim Hess' answer: Dear Mr. Schubert, Although I can't be certain without seeing your input, is it possible that you specified both "chkbasis" and the basis set with either a basis-set keyword or "gen"? That would be the most likely cause of the behavior you see. I can't think of any other reason for this at the moment. This is not a bug that was reported for rev A7. If you don't think that you've double-specified the basis set, you can do a calculation with "chkbasis guess=only gfinput", and fairly quickly you will be able to see what basis set Gaussian is using. Regards, Jim Hess P.S. If you'd like to send your input files (the original calculation and the one using chkbasis), I'll take a look at them and see if I can figure out the reason for this behavior. ++++++++++++++++++++++++++ James Hess, Ph.D. Customer Support Scientist Gaussian, Inc. e-mail: help@gaussian.com ++++++++++++++++++++++++++ ------------------------------------------------ From chemistry-request@server.ccl.net Mon Dec 10 13:21:59 2001 Received: from pharma.ethz.ch ([130.60.204.15]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id fBAILxi12251 for ; Mon, 10 Dec 2001 13:21:59 -0500 Received: from pharma.ethz.ch (unkel.ethz.ch [129.132.117.164]) by pharma.ethz.ch (8.9.2/8.9.2) with ESMTP id TAA18675; Mon, 10 Dec 2001 19:38:59 +0100 (CET) Message-ID: <3C14FD62.5EB024B9@pharma.ethz.ch> Date: Mon, 10 Dec 2001 10:22:26 -0800 From: "C. Klein" X-Mailer: Mozilla 4.78 [en] (Windows NT 5.0; U) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: CCL:Gaussian 98 benchmark for PC systems Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Richard Walsh's suggestion sounds very reasonable to me. Gaussian98 may be a nice program (once you have it running) but the company's policy, translated to the automobile business, appears to be: "OK, we'll sell you the car (program), but you have to produce the proper key (makefile) yourself.. if you copy the key from someone, we'll sue you ... maybe we can give you the key for the trunk.". Rather strange way of doing business. Regards, Chris Klein >Dear Listers, > > We have got the information from Gaussian Inc. that distributing the >modified version of makefile or the instructions is violation to the licence >agreement. > What about a simple description of how to do it without any lines directly copied from the file? That is your intellectual property which I assume that you are free to distribute? Regards, Richard Walsh From chemistry-request@server.ccl.net Mon Dec 10 14:05:19 2001 Received: from ned1.sims.nrc.ca ([132.246.108.2]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id fBAJ5Ji13006 for ; Mon, 10 Dec 2001 14:05:19 -0500 Received: from localhost (ps@localhost) by ned1.sims.nrc.ca (8.8.8/8.8.8) with ESMTP id OAA06811; Mon, 10 Dec 2001 14:04:47 -0500 (EST) Date: Mon, 10 Dec 2001 14:04:47 -0500 From: Serguei Patchkovskii Reply-To: Serguei.Patchkovskii@nrc.ca To: Richard Walsh cc: chem@oxygen.chem.nthu.edu.tw, chemistry@ccl.net Subject: Re: CCL:Gaussian 98 benchmark for PC systems In-Reply-To: <200112101707.LAA40981@us.msp.networkcs.com> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Mon, 10 Dec 2001, Richard Walsh wrote: > Jen-Shiang Kenny wrote: > > >Dear Listers, > > > > We have got the information from Gaussian Inc. that distributing the > >modified version of makefile or the instructions is violation to the licence > >agreement. > > > > What about a simple description of how to do it without > any lines directly copied from the file? That is your > intellectual property which I assume that you are free > to distribute? I draw your attention to the following paragraph of the Gaussian licence agreement (as posted at: http://www.hpcvl.org/faqs/g98license.html): 5.GAUSSIAN retains all ownership rights in the Software delivered to LICENSEE, and LICENSEE recognizes and agrees that it does not acquire by this Agreement any ownership rights, including copyright rights, in the Software delivered to LICENSEE by GAUSSIAN. Further, LICENSEE recognizes and agrees that it will have no ownership rights, including copyright rights, in any of the modifications made to the Software by LICENSEE, or in the Software as modified by LICENSEE, and that all such rights will belong exclusively to GAUSSIAN. LICENSEE hereby assigns and transfers to GAUSSIAN, for all uses and purposes whatsoever throughout the world, all right, title and interest in and to any and all derivative computer programs now or hereafter created by LICENSEE pursuant to or in connection with the license granted herein (the "Derivative Works"), including, but not limited to, all rights of copyright, both domestic and foreign, and any and all other proprietary rights in such Derivative Works, subject only to a license back to LICENSEE to use such Derivative Works in accordance with this Agreement. LICENSEE further agrees to execute any and all other documents that GAUSSIAN may reasonably require in furtherance of the immediately preceding assignment and transfer. ... that is, all the work you might do with respect to Gaussian, including any source code changes or additions, and any changes to the compilation environment (including Makefiles), belong to Gaussian, Inc. Moreover, if Gaussian, Inc. decides to terminate your licence agreement, paragrath (7) of the agreement requires you to destroy all and any source code, which you might have derived from Gaussian. Moreover, by paragrath (6), you are not allowed to disclose any of the changes you made, or performance data (and, by paragrath (15), doing so may lead to the termination of your licence, and the forced destruction of all and any changes you might have made to the source code). Taken literally, this licence prevents you from even -posting- Gaussian output to this list (or from providing it as a supplementary information in a scientific publication), for two reasons: a) it discloses performance data, and b) the output may prove to be of use to one of Gaussian, Inc. competitors. Serguei --- Dr. Serguei Patchkovskii Tel: +1-(613)-991-2719 Fax: +1-(613)-947-2838 E-mail: Serguei.Patchkovskii@nrc.ca Research Council Officer Theory and Computation Group Steacie Institute for Molecular Sciences National Research Council Canada Room 2158, 100 Sussex Drive Ottawa, Ontario K1A 0R6 Canada From chemistry-request@server.ccl.net Mon Dec 10 15:13:35 2001 Received: from uucp0.ash.ops.us.uu.net ([198.5.241.21]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id fBAKDZi14361 for ; Mon, 10 Dec 2001 15:13:35 -0500 Received: from uucp0.ash.ops.us.uu.net by uucp0.ash.ops.us.uu.net with SMTP (peer crosschecked as: uucp0.ash.ops.us.uu.net [198.5.241.21]) id QQlsvo24292 for ; Mon, 10 Dec 2001 20:13:15 GMT Received: from m10.UUCP by uucp0.ash.ops.us.uu.net with UUCP/RMAIL ; Mon, 10 Dec 2001 20:13:15 +0000 Received: from svega.gaussian.com by m10.gaussian.com; Mon, 10 Dec 2001 15:02:47 -0500 Received: (from frisch@localhost) by svega.gaussian.com (980427.SGI.8.8.8/980728.SGI.AUTOCF) id PAA99052 for chemistry@ccl.net; Mon, 10 Dec 2001 15:03:25 -0500 (EST) From: frisch@gaussian.com (Mike Frisch) Message-Id: <200112102003.PAA99052@svega.gaussian.com> Subject: Gaussian 98 makefile policy To: chemistry@ccl.net Date: Mon, 10 Dec 2001 15:03:25 -0500 (EST) In-Reply-To: <3C14FD62.5EB024B9@pharma.ethz.ch> from "C. Klein" at Dec 10, 2001 10:22:26 am X-Mailer: ELM [version 2.4 PL25] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit C. Klein writes: > > Richard Walsh's suggestion sounds very reasonable to me. Gaussian98 may > be a nice program (once you have it running) but the company's policy, > translated to the automobile business, appears to be: > > "OK, we'll sell you the car (program), but you have to produce the > proper key (makefile) yourself.. if you copy the key from someone, we'll > sue you ... maybe we can give you the key for the trunk.". Rather > strange way of doing business. > This is not a fair statement of our policy. We provide source code, which few other vendors do, and makefiles for supported platforms and compilers. We have a careful testing procedure to help ensure that the program is fully and correctly functional with the supported configurations. People can do what they want locally to make things run on on other systems, but passing around makefiles for unsupported platforms which have not been subject to careful testing is not helpful to users and also technical support more difficult for us. We originally started to forbid this after a number of problems occurred with people unknowingly using unreliable and incorrect versions. In this particular case, where there is a carefully tested and supported version (makefile and compiler), I think most users are much better off using it. To pursue your analogy, we're not saying you can't use the car, we're saying that we'll show you the blueprints to help you fix your car, but you can't start building your own inferior copies and selling or giving them to people. I do agree that this is a strange way of doing business. The normal way of doing business, which is what most of our competitors do, would be to not license the source code at all and hence not be subject to criticism of the terms of the source license. Michael Frisch Gaussian, Inc. From chemistry-request@server.ccl.net Mon Dec 10 15:13:55 2001 Received: from zimail1.unizh.ch ([130.60.128.11]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id fBAKDti14374 for ; Mon, 10 Dec 2001 15:13:55 -0500 Received: from zisgi.unizh.ch (zisgi.unizh.ch [130.60.68.15]) by zimail1.unizh.ch (8.12.1/8.12.1/smMTA-12) with ESMTP id fBAKDcci011824; Mon, 10 Dec 2001 21:13:38 +0100 (MET) From: "Dr. Peter Burger" Received: [(chburger@localhost) by zisgi.unizh.ch (SGI-8.9.3/SMI-IRIX6.2/USAR_MAIL_V2) id VAA08666; Mon, 10 Dec 2001 21:13:38 +0100 (MET)] Message-Id: <200112102013.VAA08666@zisgi.unizh.ch> Subject: Re: CCL:Gaussian 98 benchmark for PC systems To: rbw@networkcs.com (Richard Walsh) Date: Mon, 10 Dec 2001 21:13:38 +0100 (CET) Cc: CHEMISTRY@ccl.net In-Reply-To: <200112101707.LAA40981@us.msp.networkcs.com> from "Richard Walsh" at Dec 10, 1 11:07:04 am X-Mailer: ELM [version 2.4 PL25 PGP2] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit I agree with Richard but does Gaussian do that as well? - I find it ridiculous anyways. Peter > > > Jen-Shiang Kenny wrote: > > >Dear Listers, > > > > We have got the information from Gaussian Inc. that distributing the > >modified version of makefile or the instructions is violation to the licence > >agreement. > > > > What about a simple description of how to do it without > any lines directly copied from the file? That is your > intellectual property which I assume that you are free > to distribute? > > Regards, > > Richard Walsh > #--------------------------------------------------- > # > # Richard Walsh > # Project Manager, Cluster Computing, Computational > # Chemistry and Finance > # netASPx, Inc. > # 1200 Washington Ave. So. > # Minneapolis, MN 55415 > # VOX: 612-337-3467 > # FAX: 612-337-3400 > # EMAIL: rbw@networkcs.com, richard.walsh@netaspx.com > # > #--------------------------------------------------- > # "What you can do, or dream you can, begin it; > # Boldness has genius, power, and magic in it." > # -Goethe > #--------------------------------------------------- > # "Without mystery, there can be no authority." > # -Charles DeGaulle > #--------------------------------------------------- > # "Why waste time learning when ignornace is > # instantaneous?" -Thomas Hobbes > #--------------------------------------------------- > > > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > > From chemistry-request@server.ccl.net Mon Dec 10 18:39:16 2001 Received: from kafka.net.nih.gov ([165.112.130.10]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id fBANdGi19912 for ; Mon, 10 Dec 2001 18:39:16 -0500 Received: from I.T.S.ME ([129.43.27.170]) by kafka.net.nih.gov (8.11.3/8.10.1) with ESMTP id fBANd2K18982; Mon, 10 Dec 2001 18:39:02 -0500 (EST) Date: Mon, 10 Dec 2001 18:37:10 -0500 (Eastern Standard Time) From: "M. Nicklaus" To: chemistry@ccl.net cc: mn1@helix.nih.gov Subject: Re: CCL:Gaussian 98 makefile policy In-Reply-To: <200112102003.PAA99052@svega.gaussian.com> Message-ID: X-X-Sender: mn1@helix.nih.gov MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Mon, 10 Dec 2001, Mike Frisch wrote: > This is not a fair statement of our policy. We provide source code, which > few other vendors do, and makefiles for supported platforms and compilers. > We have a careful testing procedure to help ensure that the program is > fully and correctly functional with the supported configurations. To satisfy both sides: Why not work closely together with this particular user, who seems to have done a lot of the work already, and go through the testing and validation procedure for this compiler/makefile/hardware combination to produce an official version that can be released to the user community as an alternative to the standard compilation? I am sure that many people who are trying out alternative makefiles would be happy to run the necessary test jobs and evaluation procedures to produce the official Gaussian "blessing" in collaboration with Gaussian, Inc., and if clearly told how to do so (we've offered this in the past...). Marc ------------------------------------------------------------------------ Marc C. Nicklaus, Ph.D. NIH/NCI at Frederick E-mail: mn1@helix.nih.gov Bldg 376, Rm 207 Phone: (301) 846-5903 376 Boyles Street Fax: (301) 846-6033 FREDERICK, MD 21702 USA Head, Computer-Aided Drug Design MiniCore Facility Laboratory of Medicinal Chemistry, Center for Cancer Research, National Cancer Institute at Frederick, National Institutes of Health http://rex.nci.nih.gov/RESEARCH/basic/medchem/mcnbio.htm ------------------------------------------------------------------------ From chemistry-request@server.ccl.net Mon Dec 10 17:06:28 2001 Received: from marcos.networkcs.com ([137.66.16.1]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id fBAM6Ri16841 for ; Mon, 10 Dec 2001 17:06:27 -0500 Received: from us.msp.networkcs.com (us.networkcs.com [137.66.12.15]) by marcos.networkcs.com (8.9.3/8.9.3) with ESMTP id QAA38161; Mon, 10 Dec 2001 16:06:12 -0600 (CST) (envelope-from rbw@networkcs.com) Received: (from rbw@localhost) by us.msp.networkcs.com (8.9.2/8.9.2) id QAA46439; Mon, 10 Dec 2001 16:06:11 -0600 (CST) (envelope-from rbw) Date: Mon, 10 Dec 2001 16:06:11 -0600 (CST) From: Richard Walsh Message-Id: <200112102206.QAA46439@us.msp.networkcs.com> To: chemistry@ccl.net, frisch@gaussian.com Subject: Re: CCL:Gaussian 98 makefile policy In-Reply-To: <200112102003.PAA99052@svega.gaussian.com> Michael Frish writes: >To pursue your analogy, we're not saying you can't use the car, we're saying >that we'll show you the blueprints to help you fix your car, but you can't >start building your own inferior copies and selling or giving them to people. Mike, Your points about the issues of support are fair, but the above does not extend to the issue here. This is a NEW blue print--granted designed with the help of yours--to "fix" (extend/improve) the performance of the same model. You can't be suggesting that new blueprints are only improvements when in the position of the original authors, but become inferior as soon as they are given others? What say you for this case--if no one asks for your support on someone elses blueprints? There would seem to be a benefit to Gaussian unless there are variables that must remain hidden from the user community. We have just purchased another site license for the product and continue to like using it. Regards, rbw #--------------------------------------------------- # # Richard Walsh # Project Manager, Cluster Computing, Computational # Chemistry and Finance # netASPx, Inc. # 1200 Washington Ave. So. # Minneapolis, MN 55415 # VOX: 612-337-3467 # FAX: 612-337-3400 # EMAIL: rbw@networkcs.com, richard.walsh@netaspx.com # #--------------------------------------------------- # "What you can do, or dream you can, begin it; # Boldness has genius, power, and magic in it." # -Goethe #--------------------------------------------------- # "Without mystery, there can be no authority." # -Charles DeGaulle #--------------------------------------------------- # "Why waste time learning when ignornace is # instantaneous?" -Thomas Hobbes #--------------------------------------------------- From chemistry-request@server.ccl.net Mon Dec 10 17:36:15 2001 Received: from uucp0.ash.ops.us.uu.net ([198.5.241.21]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id fBAMaFi17388 for ; Mon, 10 Dec 2001 17:36:15 -0500 Received: from uucp0.ash.ops.us.uu.net by uucp0.ash.ops.us.uu.net with SMTP (peer crosschecked as: uucp0.ash.ops.us.uu.net [198.5.241.21]) id QQlsvy15338; Mon, 10 Dec 2001 22:35:59 GMT Received: from m10.UUCP by uucp0.ash.ops.us.uu.net with UUCP/RMAIL ; Mon, 10 Dec 2001 22:35:59 +0000 Received: from svega.gaussian.com by m10.gaussian.com; Mon, 10 Dec 2001 17:35:25 -0500 Received: (from frisch@localhost) by svega.gaussian.com (980427.SGI.8.8.8/980728.SGI.AUTOCF) id RAA54325; Mon, 10 Dec 2001 17:36:05 -0500 (EST) From: frisch@gaussian.com (Mike Frisch) Message-Id: <200112102236.RAA54325@svega.gaussian.com> Subject: Re: CCL:Gaussian 98 makefile policy To: uunet!networkcs.com!rbw@uunet.uu.net (Richard Walsh) Date: Mon, 10 Dec 2001 17:36:05 -0500 (EST) Cc: uunet!ccl.net!chemistry@uunet.uu.net, uunet!gaussian.com!frisch@uunet.uu.net In-Reply-To: <200112102206.QAA46439@us.msp.networkcs.com> from "Richard Walsh" at Dec 10, 2001 04:06:11 pm X-Mailer: ELM [version 2.4 PL25] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Richard Walsh writes: > > Michael Frisch writes: > > >To pursue your analogy, we're not saying you can't use the car, we're saying > >that we'll show you the blueprints to help you fix your car, but you can't > >start building your own inferior copies and selling or giving them to people. > > Mike, > > Your points about the issues of support are fair, but the above does not > extend to the issue here. This is a NEW blue print--granted designed with > the help of yours--to "fix" (extend/improve) the performance of the same > model. > > You can't be suggesting that new blueprints are only improvements when > in the position of the original authors, but become inferior as soon > as they are given others? > I'm suggesting that without proper testing, one should reserve judgement. As is typical for such things, in this case, there isn't even a claim made that the entire test suite has been run, or that the answers have been carefully checked. It would be extremely unusual for a build with a new compiler to work on the whole test suite the first time, without a single routine needing reduced optimization due to compiler problems. > What say you for this case--if no one asks for your support on someone > elses blueprints? There would seem to be a benefit to Gaussian unless > there are variables that must remain hidden from the user community. > In the past, we have received all the complaints and blame when things don't work, regardless of where the problem originates, so I don't think things work the way you suggest in practice. The original motivation for the restrictions in the license was that computer vendors would give people "improved" makefiles which increased performance at the expense of wrong answers, and then we got the complaints that our software didn't work. Mike From chemistry-request@server.ccl.net Mon Dec 10 21:21:56 2001 Received: from front1.chartermi.net ([24.213.60.123]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id fBB2Lui26427 for ; Mon, 10 Dec 2001 21:21:56 -0500 Received: from [24.247.80.10] (HELO Hppav) by front1.chartermi.net (CommuniGate Pro SMTP 3.5b2) with SMTP id 37842904; Mon, 10 Dec 2001 21:21:41 -0500 Message-ID: <001201c181ea$9173cba0$0201a8c0@Hppav> From: "Jim Kress" To: "Richard Walsh" , , References: <200112102206.QAA46439@us.msp.networkcs.com> Subject: Re: CCL:Gaussian 98 makefile policy Date: Mon, 10 Dec 2001 21:21:38 -0500 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.50.4522.1200 X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4522.1200 > What say you for this case--if no one asks for your support on someone > elses blueprints? There would seem to be a benefit to Gaussian unless > there are variables that must remain hidden from the user community. > Wonderful idea in theory but does not work in practice. People may claim they will never ask for support but the reality is that they (or others) will ignore their promise in the face of pressing, unanticipated future needs. Having been in a software support organization for several years I can appreciate Gaussian's reluctance to encourage uncontrolled modification of their product and the support requirements that will arise from changes outside the ken of Gaussian. They have enough problems supporting their paying customers who use the software Gaussian purports to understand. They don't need the additional burden of trying to support capricious software changes that occur outside their ability to control. Jim ----- Original Message ----- From: "Richard Walsh" To: ; Sent: Monday, December 10, 2001 5:06 PM Subject: CCL:Gaussian 98 makefile policy > > Michael Frish writes: > > >To pursue your analogy, we're not saying you can't use the car, we're saying > >that we'll show you the blueprints to help you fix your car, but you can't > >start building your own inferior copies and selling or giving them to people. > > Mike, > > Your points about the issues of support are fair, but the above does not > extend to the issue here. This is a NEW blue print--granted designed with > the help of yours--to "fix" (extend/improve) the performance of the same > model. > > You can't be suggesting that new blueprints are only improvements when > in the position of the original authors, but become inferior as soon > as they are given others? > > What say you for this case--if no one asks for your support on someone > elses blueprints? There would seem to be a benefit to Gaussian unless > there are variables that must remain hidden from the user community. > > We have just purchased another site license for the product and continue > to like using it. > > Regards, > > rbw > #--------------------------------------------------- > # > # Richard Walsh > # Project Manager, Cluster Computing, Computational > # Chemistry and Finance > # netASPx, Inc. > # 1200 Washington Ave. So. > # Minneapolis, MN 55415 > # VOX: 612-337-3467 > # FAX: 612-337-3400 > # EMAIL: rbw@networkcs.com, richard.walsh@netaspx.com > # > #--------------------------------------------------- > # "What you can do, or dream you can, begin it; > # Boldness has genius, power, and magic in it." > # -Goethe > #--------------------------------------------------- > # "Without mystery, there can be no authority." > # -Charles DeGaulle > #--------------------------------------------------- > # "Why waste time learning when ignornace is > # instantaneous?" -Thomas Hobbes > #--------------------------------------------------- > > > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > From chemistry-request@server.ccl.net Mon Dec 10 22:15:22 2001 Received: from webmail20.sohu.com ([61.135.132.105]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id fBB3FJi28321 for ; Mon, 10 Dec 2001 22:15:21 -0500 Received: from qxmcl ([211.68.8.218]) by webmail20.sohu.com with Microsoft SMTPSVC(5.5.1877.537.53); Tue, 11 Dec 2001 10:48:34 +0800 Message-ID: <000e01c181f1$b5774ac0$da0844d3@domain> From: "ch" To: Subject: help for Tinker Date: Tue, 11 Dec 2001 11:12:23 +0800 MIME-Version: 1.0 Content-Type: multipart/alternative; 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