From chemistry-request@server.ccl.net Mon Feb 19 16:06:12 2001 Received: from web1902.mail.yahoo.com (web1902.mail.yahoo.com [128.11.23.51]) by server.ccl.net (8.11.0/8.11.0) with SMTP id f1JL6Bw02249 for ; Mon, 19 Feb 2001 16:06:12 -0500 Received: (qmail 23303 invoked by uid 60001); 19 Feb 2001 21:06:15 -0000 Message-ID: <20010219210615.23302.qmail@web1902.mail.yahoo.com> Received: from [165.91.170.183] by web1902.mail.yahoo.com; Mon, 19 Feb 2001 13:06:15 PST Date: Mon, 19 Feb 2001 13:06:15 -0800 (PST) From: Natarajan Sudarshan To: CHEMISTRY@ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hi, I am new user of babel. When i try to make babel using make command in dec alpha unix it gives a message unable to make addh.c, it says that there is no rule to make. I request u to help me fix that problem. ===== Natarajan Sudarshan __________________________________________________ Do You Yahoo!? Get personalized email addresses from Yahoo! Mail - only $35 a year! http://personal.mail.yahoo.com/ From chemistry-request@server.ccl.net Mon Feb 19 18:12:23 2001 Received: from ucidoor.unitedcatalysts.com ([208.23.162.2]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f1JNCNw02695 for ; Mon, 19 Feb 2001 18:12:23 -0500 Received: by ucidoor.unitedcatalysts.com; (8.8.8/1.3/10May95) id SAA27761; Mon, 19 Feb 2001 18:12:22 -0500 (EST) Received: from 10.1.0.50 by ucismtp02.unitedcatalysts.com (InterScan E-Mail VirusWall NT); Mon, 19 Feb 2001 18:11:21 -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 <0G9100OCA1M4N6@lvlmail.unitedcatalysts.com> for chemistry@ccl.net; Mon, 19 Feb 2001 18:08:28 -0500 (EST) Received: by lvlxch01.unitedcatalysts.com with Internet Mail Service (5.5.2650.21) id ; Mon, 19 Feb 2001 18:11:22 -0500 Content-return: allowed Date: Mon, 19 Feb 2001 18:11:21 -0500 From: "Shobe, Dave" Subject: RE: Summary: DFT and Koopmans' theorem To: chemistry@ccl.net Message-id: <157A51F55AAAD3119CD70008C7B1629DDAACB8@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 f1JNCNw02696 Perhaps Koopman's theorem energies are like Mulliken charges--they aren't accurate in themselves, but they do tend to correlate with more "physical" measures of ionizability (or nucleophilicity/electrophilicity) and atomic charge respectively. Is this a reasonable statement? [Hope I'm not starting a flame war about the different ways of defining atomic charges...] --David Shobe Süd-Chemie Inc. phone (502) 634-7409 fax (502) 634-7724 email dshobe@sud-chemieinc.com -----Original Message----- From: Alan.Shusterman@directory.Reed.EDU [mailto:Alan.Shusterman@directory.Reed.EDU] Sent: Monday, February 19, 2001 12:15 PM To: chemistry@ccl.net Subject: CCL:Summary: DFT and Koopmans' theorem --- You wrote: so what? Koopman's theorem is no theorem and does not hold for anything, at least not in a mathematical sense. For Hartree-Fock, it is sometimes a good approximation because of error compensation. it is no "theorem". --- end of quote --- This attitude is reasonable if one is wondering how best to calculate IP and EA. Koopmans does not give accurate IP and EA, a flaw that is built in to the "theorem". Complete dismissal of Koopmans' theorem does not make sense to me, however, given the large number of chemists who rely on it as a guide to chemical reactivity. Chemists who think about chemical reactivity in terms of MO energies (and Frontier MO properties) are relying on the notion that these energies indicate how easily a molecule can gain/lose an electron. If you like, you can tell them these energies indicate no such thing (an exaggeration, yes?), but what tools would you give them to use instead? Should the way they think about reactivity be limited to methods that give state-of-the-art numerical accuracy? -Alan ==== Alan Shusterman Department of Chemistry 3203 SE Woodstock Blvd Reed College Portland, OR 97202 503-771-1112, ext. 7699 -= 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 Feb 19 22:40:32 2001 Received: from lorica.ucc.usyd.edu.au (lorica.ucc.usyd.edu.au [129.78.64.15]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f1K3eUw03626 for ; Mon, 19 Feb 2001 22:40:31 -0500 Received: from alf.chem.usyd.edu.au (alf.chem.usyd.edu.au [129.78.76.34]) by lorica.ucc.usyd.edu.au (8.9.3/8.9.3) with SMTP id OAA04969 for ; Tue, 20 Feb 2001 14:40:29 +1100 (EST) Received: by alf.chem.usyd.edu.au (5.65v4.0/1.1.19.2/16Dec99-0159PM) id AA04892; Tue, 20 Feb 2001 14:40:31 +1100 Received: from equus.chem.usyd.edu.au(129.78.77.235) by alf.chem.usyd.edu.au via smap (V2.1) id xma014422; Tue, 20 Feb 01 14:40:20 +1100 Message-Id: <3.0.5.32.20010220133422.0097a350@mailhost> X-Sender: bacskay@mailhost X-Mailer: QUALCOMM Windows Eudora Pro Version 3.0.5 (32) Date: Tue, 20 Feb 2001 13:34:22 +1100 To: chemistry@ccl.net From: George Bacskay Subject: Re: Xeon computers Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" My sincere thanks to everyone who offered me help and advice on the relative merits of Xeon and other computers for intensive numerical calculations. The agreement was unanimous that for heavy numerical work xeons represent poor value for money in comparison with other PIII macines and especially when compared with AMD Athlon processors. The extra cache on the xeons apparently makes very little difference to the performance. Thanks and best regards, George Bacskay ***************************************************** Dr George Bacskay School of Chemistry University of Sydney NSW 2006 Australia tel : 61-2- 9351 3777 fax : 61-2- 9351 3329 email : bacskay@chem.usyd.edu.au web : http://www.chem.usyd.edu.au/staffgbb.htm ***************************************************** From chemistry-request@server.ccl.net Tue Feb 20 05:15:57 2001 Received: from web12605.mail.yahoo.com (web12605.mail.yahoo.com [216.136.173.228]) by server.ccl.net (8.11.0/8.11.0) with SMTP id f1KAFuw04927 for ; Tue, 20 Feb 2001 05:15:56 -0500 Message-ID: <20010220101559.58355.qmail@web12605.mail.yahoo.com> Received: from [130.83.244.130] by web12605.mail.yahoo.com; Tue, 20 Feb 2001 02:15:59 PST Date: Tue, 20 Feb 2001 02:15:59 -0800 (PST) From: zehra fatma can Subject: zwitterion, diradical To: chemistry@ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear All, Could someone explain me please, how I can measure the stability of the zwitter ions, diradicals and neutral form of same molecules by utilising the Gaussin98 packege. I would be very appriciated with your kindly responses and receiving messages will be summarised. Thank you in advance, Regards, Z.F.C. __________________________________________________ Do You Yahoo!? Get personalized email addresses from Yahoo! Mail - only $35 a year! http://personal.mail.yahoo.com/ From chemistry-request@server.ccl.net Tue Feb 20 10:43:52 2001 Received: from elin.scali.no (elin.scali.no [195.139.250.10]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f1KFhow07635 for ; Tue, 20 Feb 2001 10:43:51 -0500 Received: from scali.no (IDENT:ole@pc-4.scali.no [172.16.0.104]) by elin.scali.no (8.9.3/8.8.7) with ESMTP id OAA11377; Tue, 20 Feb 2001 14:36:33 +0100 Sender: ole@scali.no Message-ID: <3A9272E9.C48AAFA@scali.no> Date: Tue, 20 Feb 2001 14:36:41 +0100 From: "Ole W. Saastad" X-Mailer: Mozilla 4.72 [en] (X11; U; Linux 2.2.16-3 i686) X-Accept-Language: no, en MIME-Version: 1.0 To: beowulf@beowulf.org, CCL Subject: Athlon vs. PIII References: <002001c0972f$e4a9bc40$b658d29b@qo_ttf-p3> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit I have run a few tests to check the performance of Athlon vs. PIII. The Atlas (tuned BLAS libs) tests suggest very high performance for Athlon, however in real tests like Gaussian 98 there is little difference. Summary of performance Athlon vs. PIII - with Gaussian98 runs. pgf77 (cache size 512k) Athlon: 22 minutes 26.8 seconds. PIII: 17 minutes 57.3 seconds. pgf77 (cache size 64k) Athlon: 23 minutes 5.8 seconds. PIII: 17 minutes 56.3 seconds. -with Whetstone runs g77 (Compiled for Athlon) (See below) Athlon: Double Whetstone KIPS 602410 PIII: Double Whetstone KIPS 574713 g77 (Compiled for Pentium) Athlon: Double Whetstone KIPS 602410 PIII: Double Whetstone KIPS 581395 Detailed results: Compiled with pgf77. pgf77 -O2 -tp p6 -Munroll -Mvect=cachesize:524288 -c redund.f Cache size 512k. Included Blas code compiled. : ole@pgs1-11:g98-work; g98/g98 form.com model name : Pentium III (Coppermine) stepping : 3 cpu MHz : 799.665 cache size : 256 KB SCF Done: E(UB+HF-LYP) = -190.288331671 A.U. after 10 cycles Job cpu time: 0 days 0 hours 17 minutes 58.6 seconds. Job cpu time: 0 days 0 hours 17 minutes 57.3 seconds. : ole@pc-10:g98-work; g98/g98 form.com model name : AMD Athlon(tm) Processor stepping : 1 cpu MHz : 807.203 cache size : 64 KB SCF Done: E(UB+HF-LYP) = -190.288331671 A.U. after 10 cycles Job cpu time: 0 days 0 hours 22 minutes 29.0 seconds. Job cpu time: 0 days 0 hours 22 minutes 26.8 seconds. Athlon run PIII code almost as good as PIII. However, the cache size for Athlon is not 512k as PII but 64k. Compiled with pgf77. pgf77 -O2 -tp p6 -Munroll -Mvect=cachesize:65520 -c unfchk.f Cache size 64k. Included Blas code compiled. : ole@pgs1-11: g98-work; g98/g98 form.com model name : Pentium III (Coppermine) stepping : 3 cpu MHz : 799.665 cache size : 256 KB SCF Done: E(UB+HF-LYP) = -190.288331671 A.U. after 10 cycles Job cpu time: 0 days 0 hours 17 minutes 56.3 seconds. : ole@pc-10:g98-work; g98/g98 form.com model name : AMD Athlon(tm) Processor stepping : 1 cpu MHz : 807.203 cache size : 64 KB SCF Done: E(UB+HF-LYP) = -190.288331671 A.U. after 10 cycles Job cpu time: 0 days 0 hours 23 minutes 5.8 seconds. Whetstone benchmark: pc-10: model name : AMD Athlon(tm) Processor stepping : 1 cpu MHz : 807.203 cache size : 64 KB pgs1-11: model name : Pentium III (Coppermine) stepping : 3 cpu MHz : 799.665 cache size : 256 KB g77 -o whetstoned.exe -s -O3 -fomit-frame-pointer -Wall -mathlon -mcpu=athlon -march=athlon -malign-functions=4 -funroll-loops -fexpensive-optimizations -malign-double -fschedule-insns2 -mwide-multiply whetstoned.f ole@pc-10:f77;whetstoned.exe (Athlon) Benchmark #2 -- Double Precision Whetstone (A001) Double Whetstone KIPS 602410 ole@pc-10:f77; ole@pgs1-11:f77;whetstoned.exe (PIII) Double Whetstone KIPS 574713 ole@pgs1-11:f77; g77 -o whetstoned.exe -s -O3 -fomit-frame-pointer -Wall -mpentium -mcpu=pentium -march=pentium -malign-functions=4 -funroll-loops -fexpensive-optimizations -malign-double -fschedule-insns2 -mwide-multiply whetstoned.f : ole@pc-10:f77;whetstoned.exe (Athlon) Benchmark #2 -- Double Precision Whetstone (A001) Double Whetstone KIPS 602410 ole@pc-10:f77; ole@pgs1-11:f77;whetstoned.exe (PIII) Double Whetstone KIPS 581395 ole@pgs1-11:f77; gcc patched with patches from the web site: http://www.athlonlinux.org/ -- Ole W. Saastad, Dr.Scient. mailto:ole@scali.no Scali, Scalable Linux Systems http://www.scali.com Olaf Helsets Vei 6 tel: +47 22 62 89 68 (direct) P.O.Box 70 Bogerud fax: +47 22 62 89 51 N-0621 Oslo tel: +47 22 95 21 45 (home) NORWAY From chemistry-request@server.ccl.net Tue Feb 20 08:41:15 2001 Received: from alpha.luc.ac.be (alpha.luc.ac.be [193.190.2.30]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f1KDfEw06564 for ; Tue, 20 Feb 2001 08:41:15 -0500 Received: from sbg-ts (sbg-ts.luc.ac.be [193.190.1.15]) by alpha.luc.ac.be (8.9.3/8.9.3) with SMTP id OAA10112 for ; Tue, 20 Feb 2001 14:41:08 +0100 (MET) Date: Tue, 20 Feb 2001 14:41:08 +0100 (MET) Message-Id: <200102201341.OAA10112@alpha.luc.ac.be> X-Sender: skwasnie@mail.luc.ac.be X-Mailer: Windows Eudora Pro Version 2.1.2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@ccl.net From: sergiusz kwasniewski Subject: what about courses in secondary grade? hi, I would like to know if there are sites available on the net to add interesting facts and figures (and examples) about chemistry for courses in the second grade (i.e. high school I believe .. 12-18 years old) .. In order to attract more students in chemistry I think that a proper way of dealing with the courses is to make them as interesting as possible .. So that's why I've been surfing on the net .. without much success though .. Any suggestions are welcome !! Thanks in advance .. if there anyone is interested to have a summary I will gladly provide it !! Serge K. ___________________________________________________ Sergiusz Kwasniewski LUC SBG/TS Universitaire Campus Gebouw D 3590 Diepenbeek BELGIUM tel(direct): 032 (0)11/268315 fax : 032 (0)11/268301 email : sergiusz.kwasniewski@luc.ac.be http://www.luc.ac.be/Research/TheoChem ___________________________________________________ From chemistry-request@server.ccl.net Tue Feb 20 11:57:16 2001 Received: from mail-a.bcc.ac.uk (mail-a.bcc.ac.uk [144.82.100.21]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f1KGvGw08387 for ; Tue, 20 Feb 2001 11:57:16 -0500 Received: from ucl.ac.uk (actually host chlorine.chem.ucl.ac.uk) by mail-a.bcc.ac.uk with SMTP (Mailer) with ESMTP; Tue, 20 Feb 2001 16:57:01 +0000 Sender: mb@ucl.ac.uk Message-ID: <3A92A1C7.593C8138@ucl.ac.uk> Date: Tue, 20 Feb 2001 16:56:39 +0000 From: Michael Brunsteiner Organization: University College London X-Mailer: Mozilla 4.7C-SGI [en] (X11; I; IRIX64 6.5 IP30) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: Summary: Modelling of inorganic crystals Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit in the following you find the responses i received after posting the question: > i am looking for references for: >- model potentials and forcefield parameters for > (classical) modelling of inorganic salts >- (possibly review) articles about the derivation > and the theoretical background of such forcefields >- ways to get (transferable??) parameters via theoretical > calculations rather than empirical fitting many thanks to everybody who contributed !! cheers mic =============================================== Check out the gulp web pages: http://www.ch.ic.ac.uk/gale/Research/gulp.html Enjoy, brian Dr. Brian K. Peterson =============================================== Being at UCL, I'm sure you know the work of Richard Catlow, he has written several good reviews on classical modelling of inorganic materials. I recommend you look up 1) C. R. A. Catlow - Special Issue of J. Mater. Chem., 4, Page 793, 1994 This special issue also has a paper on derivation of interatomic potentials by Tim Bush and Julian Gale. 2) C. R. A. Catlow - Computational Materials Science, 2, Page 6, 1994. Also look up the work of Robin Grimes at Imperial College, Dept of Materials. 3) R W Grimes, D J Binks, and A B Lidiard Phil. Mag. A, 72[3] (1995) 651-668 4) D J Binks, and R W Grimes, J. Am. Ceram. Soc. 76[9] (1993) 2370-72 5) G Busker, A Chroneos, R W Grimes, and I-W Chen, J. Am. Ceram. Soc. 82[6] (1999) 1553-59 Dr. Shyam Vyas CChem MRSC, DIC =============================================== Not exactly what you want, but we recently wrote a review on parameterization of organometallic force fields, it was promised to come out this month in Coord.Chem.Rev. Likewise, a simpler chapter giving a recipe for creating your own coordination force fields will appear in a Marcel-Dekker book edited by Tom Cundari, also due out this month... You could also look around on my home page (http://compchem.dfh.dk/PeO/) for examples and ideas. Best, Per-Ola Norrby =============================================== You might want to look at: Winkler, B. An introduction to "Computational Crystallography" Z. Kristallogr. 214 (1999) 506-527. Victor Milman =============================================== Here are some recent papers reporting on modelling studies of molecular salts: J. Phys.: Cond. Matter 11 (20) 3967 (1999) Comput. Mater. Sci. 17, 230 (2000) J. Phys. Chem. B 103, 6774 (1999) It is somewhat striking to me that those studies rely on simple additive vdW + coulombic potentials, notwithstanding the presumably high polarizability of the anion. However I have no experience in this field. You might check for papers by Millie, Brenner and coworkers who are much experienced in the development of model potential from molecular wavefunctions. They confirmed to me the relevance of explicit polarization in such systems. The approach of Mooij et al. in J. Phys. Chem. A 103, 9872 (1999) looks attractive to me also for salts, although it is reported to methanol. It starts from ab initio calculations on clusters. Didier Mathieu =============================================== =================================================================== Try not to have a good time ... This is supposed to be educational. -- Charles Schulz ------------------------------------------------------------------- Michael Brunsteiner Centre for Theoretical and Computational Chemistry University College London mailto:m.brunsteiner@ucl.ac.uk http://www.ucl.ac.uk/~uccambr/ ------------------------------------------------------------------- From chemistry-request@server.ccl.net Tue Feb 20 05:32:23 2001 Received: from mail1.uniroma1.it (mail1.uniroma1.it [151.100.4.5]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f1KAWMw04974 for ; Tue, 20 Feb 2001 05:32:22 -0500 Received: from chilastre2 ([151.100.52.105]) by mail1.uniroma1.it (Lotus Domino Release 5.0.6a) with SMTP id 2001022011314898:82191 ; Tue, 20 Feb 2001 11:31:48 +0100 Message-Id: <3.0.5.32.20010220113625.007e23f0@mail.uniroma1.it> X-Sender: molbeam@mail.uniroma1.it (Unverified) X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.5 (32) Date: Tue, 20 Feb 2001 11:36:25 +0100 From: molbeam Subject: 01.06.03 Molecular Beams Symposium, Roma, Italy Dear Collegue, enclosed you will find the second Announcement of the XIX International Molecular Beam Conference. Best Regards, The organizing committee XIX INTERNATIONAL SYMPOSIUM ON MOLECULAR BEAMS June 3-8, 2001 Universita "La Sapienza", Rome, Italy http://molbeam.chem.uniroma1.it/molbeam/ 2nd Announcement Call for registration and contributed papers Deadlines Registration: February 28 th , 2001 Payment: February 28 th , 2001 Abstracts: February 28 th , 2001 Please, to register at the Symposium fill in the enclosed Registration Form (that can also be downloaded from the Symposium Web site) and send it by fax to the Meridiano Viaggi e Turismo Srl, together with a copy of the payment receipt. Chair: Prof. ssa Anna Giardini Dipartimento di Chimica Università "La Sapienza" P. le A. Moro 5 00185 Roma, Italy Phone: (+ 39) (06) 49913984 Fax: (+ 39) (06) 49913984/490324 Email: anna.giardini@uniroma1.it Local Organizing Committee A. Giardini-Guidoni, M. Becucci, B. Brunetti, R. Camilloni, W. Caminati, S. Piccirillo, A. Paladini, M. Satta, D. Scuderi, M. Speranza, G. Stefani, D. Stranges, P. Tosi, F. Vecchiocattivi. SCIENTIFIC PROGRAM Following the tradition of the Molecular Beams meetings devoted to widespread applications of molecular beams coupled with electrons, lasers and synchrotron radiation, the symposium will be focused on dynamics of collisions, properties of clusters and methods of diagnostics. The organizers of the Molecular Beams 2001 will make all possible efforts to facilitate discussions and the establishing of contacts. Leading scientists will be invited to give lectures reviewing the latest achievements in their field of research. TOPICS - Atomic and Molecular Spectroscopy - Elementary Processes in Gas Phase - Structure and Dynamics of Clusters - Beam Surface Processing and Diagnostic - Synchrotron Radiation coupled with Molecular Beams Preliminary List of Invited Speakers A. Aguilar-Navarro (Universitat de Barcelona) V. Aquilanti (Università di Perugia) D. Bassi (Università di Trento) K. Bergmann (University of Kaiserslautern) P. Brechignac (Université de Paris-Sud, Orsay) M. Brouart (Oxford University) W. Caminati (Università di Bologna) M. Costes (Université de Bordeaux I) O. Dutuit (Université de Paris-Sud, Orsay) J. M. Dyke (University of Southampton) U. Even (Tel Aviv University) G. Gerber (University of Wuerzburg) D. Gerlich (Technische Universitaet, Chemnitz) P. L. Houston (Cornell University) F. Huisken (Max-Planck-Institut, Gottingen) S. K. Kim (Seul National University) T. N. Kitsopoulos (University of Crete) J.-M. Mestdagh (CEN-Saclay) K. Muller-Dethlefs (York University) A. Orr Ewing (University of Bristol) D. Pratt (University of Pittsburgh) A. Stolow (NRC, Ottawa) S. Stolte (Vrije University) T. Suzuki (IMS, Okazaki) 2 2 Page 3 4 PRELIMINARY PROGRAM =================== Sunday 3 June 16.00-19.30 Registration at "Aula Magna" of University La Sapienza 19.30-21.30 Welcome Cocktail at "Aula Magna" of University La Sapienza Monday 4 June 9.00-13.00 Sessions 13.00-14.30 Lunch at Aula Magna Terrace 14.30-16.00 Poster Session 16.00-18.40 Sessions Tuesday 5 June 9.00-13.00 Sessions 13.00-14.30 Lunch at Aula Magna Terrace 14.30-16.00 Poster Session 16.00-18.40 Sessions Wednesday 6 June 9.00-13.00 Sessions 13.00-14.30 Lunch at Aula Magna Terrace 14.30-16.00 Poster Session 16.00-18.40 Sessions Thursday 7 June 9.00-13.00 Sessions 14.30-18.00 Excursion 19.30 Social Dinner Friday 8 June 9.00-13.00 Sessions 13.00-14.30 Lunch at Aula Magna Terrace 14.30-16.00 Poster Session 16.00-18.40 Sessions 18.40 Departure 3 3 Page 4 5 ABSTRACTS AND POSTERS ===================== About 30 (20 minutes) oral presentations of Hot Topics will be selected from the submitted abstracts. Papers being contributed will be presented in four poster sessions. The abstracts should be submitted by E-mail as attached files to molbeam@ uniroma1. it. They should be typed in Microsoft Word format (Version 97 or 2000, for Mac or PC). The abstract dimension must be 15 cm wide by 23 cm long (i. e., A4 size with top, left and right margins of 3 cm and bottom of 3.7 cm), and composed by a maximum of 3 pages (maximum of 5 pages for the Invited). Use Times or Times New Roman 14 pts fonts for the title (lower case, bold, centered), 12 pts for the author's names (lower case, bold, centered), 12 pts for the affiliation (centered). The text (12 pts) must be justified with a line spacing of 12 or 18 pts, and may contain inserted graphics. References should be typed in 10 pts in the Angewandte Chemie style. The attached abstract file must be identified as follows: NAMEinitials#. doc , where # is the number of the abstract if you submit more than one. The available area for the Posters is 100 cm high by 80 cm wide. HOW TO GET TO ROME ================== All paths lead to Rome! By Air > From Roma Fiumicino International Airport take a train to Roma Termini Central Station (non stop service) or a local train to Roma Tiburtina Station. From Roma Tiburtina you may take the Metropolitana (underground) to reach Termini Station (few stops). REGISTRATION FEE ================= Full fee: 350 EURO (678,000 It. Lira) before 28/02/2001 380 EURO (736,000 It. Lira) after this date Student fee: 150 EURO (290,000 It. Lira) before 28/02/2001 180 EURO (349,000 It. Lira) after this date Accompanying Person fee: 150 EURO (290,000 It. Lira) before 28/02/2001 The Conference Fee includes Book of Abstracts, Social Dinner, half-day Tour, coffee breaks, four lunches. ACCOMODATION ============ We advice participants interested in hotel accommodation to make reservation as soon as possible because of the high number of tourists coming to Rome during spring or summer. If you have any problem in booking the hotels suggested in the application form, please contact the Tourist Office: Tel. : +39 06 36004399 Fax : +39 06 4819316 E-mail : editoria@ apt-roma. it Web site : http://www.romaturismo.com/webcomune SOCIAL EVENTS ============= Welcome Cocktail will take place on Sunday 3 June at 19.30 in the Aula Magna of University "La Sapienza". A guided tour of Musei Capitolini, Foro Romano, and Palatino is planned on Thursday 7 June in the afternoon. The Conference Dinner will take place on Thursday 7 June at 19.30 in the prestigious "Sala della Protomoteca" at Campidoglio where the Town Council meetings are kept. =============================================================================== REGISTRATION FORM ================= XIX International Symposium on Molecular Beams June 4-8, 2001-ROMA, ITALY REGISTRATION FORM TO BE RETURNED before May 7, 2001 Registrations received after this date will not be included in the list of participants ________________________________________________________________________ Last Name First Name Degree: ________________________________________________________________________ Institution ________________________________________________________________________ Department ________________________________________________________________________ Address ________________________________________________________________________ City State/Country Zip ________________________________________________________________________ Office Telephone Number(s) Fax Number ________________________________________________________________________ E-mail REGISTRATION FEES Full fees: __ 350 EURO before 28/02/2001 __ 380 EURO after this date Student fees: __ 150 EURO before 28/02/2001 __ 180 EURO after this date (Students have to give evidence of University Registration with the Registration Form) Accompanying person: __ 150 EURO WELCOME COCKTAIL, CONFERENCE DINNER, AND HALF-DAY TOUR ARE INCLUDED IN THE CONFERENCE FEE __ Payment by enclosed International check (please enclose copy and send original by mail) Payable to "Meridiano Viaggi e Turismo s. r. l." __ Payment by bank transfer (please enclose copy) To: BANCA DI ROMA - Agenzia n. 201 (Via XX Settembre, 52/B-00100 Roma) Account no: 1771/30 Code ABI:03002 Code CAB:05002 __ Charge to the following Credit Card: Card number: ___________________________ __MasterCard __Visa Expiration date _________________________ Card holder's signature___________________ Date__________________________________ Only Registration Forms accompanied with payment can be processed MAIL TO: ======= Claudia Costantino PH: +39-06-4464434-4456299 Meridiano Viaggi e Turismo s.r.l. FAX +39-06-4451891 Via Mentana, 2b 00185 Rome, Italy e-mail c.costantino@meridiano.it Payment may be made by check, MasterCard/Visa or bank transfer. All completed Registration Forms will be acknowledged by mail or fax. Cancellations must be received in writing. A 24 EURO cancellation fee will be deducted for the administrative costs involved. ==================================================== XIX International Symposium on Molecular Beams June 4-8, 2001 -ROMA, ITALY HOTEL RESERVATION FORM To be returned with full prepayment ________________________________________________________________________ Last Name First Name Degree Sex ________________________________________________________________________ Institution ________________________________________________________________________ Department ________________________________________________________________________ Address ________________________________________________________________________ City State/Country Zip ________________________________________________________________________ Office Telephone Number(s) Fax Number ________________________________________________________________________ E-mail Deadline for reservation: March 2 nd , 2001 (after this date all requests will be subject to availability) ---------------------------------------------------------------------- Hotel Artdecò 4**** Located near the Congress venue (Via Palestro, 19 Ph.+39-06-4457588 Fax +39-06-4441483) __ Double room for single use: EURO 168 __ Double room: EURO 200 __ Singleroom: EURO ---------------------------------------------------------------------- Hotel Archimede 3*** S. Located near the Congress venue. (Via dei Mille 19 Ph. +39-06-4452378 Fax +39-06-4441377) Hotel Siracusa 3*** S. Located near the Congress venue (Via Marsala, 50 Ph.+39-06-491177 Fax + 39-06-4441377) __ Double room for single use: EURO 104 __ Double room: EURO 110 __ Single room: EURO 82 ---------------------------------------------------------------------- Hotel Lazio 3*** Located near the Congress venue. (Via Vicenza, 8 Ph. +39-06-4456214 Fax +39-06-4441377) Hotel Eton 3*** Located near the Congress venue (Via Volturno, 22 Ph.+39-06-474941 Fax + 39-06-4817272) Hotel Reatina 2** S. Located near the Congress venue (Via S. Martino della Battaglia) __ Double room for single use: EURO 76 __ Double room: EURO 82 __ Single room: EURO 64 ---------------------------------------------------------------------- Hotel Dei Mille 2** Located near the Congress venue. (Via dei Mille 7/ B Ph.+39-06-490230 Fax +39-06-491121) __ Double room for single use: EURO 68 __ Double room: EURO 72 __ Single room: EURO 59 ---------------------------------------------------------------------- Check in: ______________ Check out: _______________( No. of nights ________) Rates are per room, per night, include breakfast and city taxes Half double rooms available on request. Please suggest sharing person____________________________ Rooms will be assigned on a first-come basis according to availability of hotels listed above. In case of lack of availability in the hotel chosen an alternative will be given. __ Payment by enclosed International check Payable to "Meridiano Viaggi e Turismo s. r. l." __ Payment by bank transfer (please enclose copy) To: BANCA DI ROMA - Agenzia n. 201 (Via XX Settembre, 52/ B - 00100 Roma) Account no: 1771/ 30 Code ABI: 03002 Code CAB: 05002 __ Charge to the following Credit Card: Card number ___________________________ __ MasterCard __ Visa Expiration date _________________________ Card holder's signature____________________________________ Date__________________________________ Only Hotel Reservation Forms accompanied with payment can be processed MAIL TO: ======= Claudia Costantino PH: +39-06-4464434-4456299 Meridiano Viaggi e Turismo s.r.l. FAX +39-06-4451891 Via Mentana, 2b 00185 Rome, Italy e-mail c. costantino@meridiano.it Only completed reservation forms will be acknowledged by mail or fax. Cancellations must be received in writing and will be subject to the following deductions from prepayment: - before March 2 nd , a handling fee of EURO 14 will be charged - after March 2 nd and before April 30 th , 1 night deposit will be charged - after April 30 th no refund will be made 7 From chemistry-request@server.ccl.net Tue Feb 20 10:59:13 2001 Received: from ccl.net (ccl.net [192.148.249.4]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f1KFxDw07811 for ; Tue, 20 Feb 2001 10:59:13 -0500 Received: from paladin.ccl.net (paladin.ccl.net [192.148.249.56]) by ccl.net (8.9.3/8.9.3/OSC 2.0) with ESMTP id KAA26888; Tue, 20 Feb 2001 10:59:03 -0500 (EST) Date: Tue, 20 Feb 2001 10:59:03 -0500 From: Troy Baer To: "Ole W. Saastad" cc: beowulf@beowulf.org, CCL Subject: Re: Athlon vs. PIII In-Reply-To: <3A9272E9.C48AAFA@scali.no> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Tue, 20 Feb 2001, Ole W. Saastad wrote: > I have run a few tests to check the performance of > Athlon vs. PIII. > The Atlas (tuned BLAS libs) tests suggest very high > performance for Athlon, however in real tests like > Gaussian 98 there is little difference. > > > Summary of performance Athlon vs. PIII > > - with Gaussian98 runs. > > pgf77 (cache size 512k) > Athlon: 22 minutes 26.8 seconds. > PIII: 17 minutes 57.3 seconds. > > pgf77 (cache size 64k) > Athlon: 23 minutes 5.8 seconds. > PIII: 17 minutes 56.3 seconds. [snip] > Compiled with pgf77. > > pgf77 -O2 -tp p6 -Munroll -Mvect=cachesize:524288 -c redund.f ^^^^^^ > Cache size 512k. > Included Blas code compiled. Compiling with "-tp p6" is arguably the wrong thing to do on an Athlon, if that's what you did. Try either compiling with "-tp athlon" on the Athlon or leaving out the -tp flag altogether (the compiler is supposed to figure out what processor it's on if it's not specified). Also, enabling prefetching (-Mvect=prefetch) may improve performance by 10-15% on both the Pentium III and the Athlon. --Troy -- Troy Baer email: troy@ccl.net Science & Technology Support phone: 614-292-9701 Ohio Supercomputer Center web: http://oscinfo.ccl.net From chemistry-request@server.ccl.net Tue Feb 20 12:21:32 2001 Received: from dual.fqspl.com.pl (dual.fqspl.com.pl [212.244.147.6]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f1KHLNw08684 for ; Tue, 20 Feb 2001 12:21:24 -0500 Received: from victor (victor.fqspl.com.pl [10.10.10.5]) by dual.fqspl.com.pl (8.11.1/8.11.1) with SMTP id f1KIVnn08446; Tue, 20 Feb 2001 19:31:49 +0100 Message-ID: <00d001c09b60$f1a2d500$050a0a0a@fqspl.com.pl> From: "Victor Anisimov" To: "Ole W. Saastad" , , "CCL" References: <002001c0972f$e4a9bc40$b658d29b@qo_ttf-p3> <3A9272E9.C48AAFA@scali.no> Subject: Re: CCL:Athlon vs. PIII Date: Tue, 20 Feb 2001 18:17:03 +0100 X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.00.2314.1300 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2314.1300 Dear Dr. Saastad, > model name : Pentium III (Coppermine) > cache size : 256 KB > model name : AMD Athlon(tm) Processor > cache size : 64 KB Great work. However with such a drastical difference in cache size these tests have very little sense. What you have measured should be qualified as cache misses but not Athlon CPU speed. With kind regards, Victor. ========================================================================== Victor Anisimov, PhD, Senior Software Researcher - Computational Chemist FQS Poland, ul. Starowislna 13-15, 31-038 Krakow, Poland Email: victor@fqspl.com.pl Tel.(+48 12) 429-4345 Fax(+48 12) 429-6124 ========================================================================== ----- Original Message ----- From: Ole W. Saastad To: ; CCL Sent: Tuesday, February 20, 2001 2:36 PM Subject: CCL:Athlon vs. PIII > > I have run a few tests to check the performance of > Athlon vs. PIII. > The Atlas (tuned BLAS libs) tests suggest very high > performance for Athlon, however in real tests like > Gaussian 98 there is little difference. > > > Summary of performance Athlon vs. PIII > > - with Gaussian98 runs. > > pgf77 (cache size 512k) > Athlon: 22 minutes 26.8 seconds. > PIII: 17 minutes 57.3 seconds. > > pgf77 (cache size 64k) > Athlon: 23 minutes 5.8 seconds. > PIII: 17 minutes 56.3 seconds. > > > -with Whetstone runs > > g77 (Compiled for Athlon) (See below) > Athlon: Double Whetstone KIPS 602410 > PIII: Double Whetstone KIPS 574713 > > g77 (Compiled for Pentium) > Athlon: Double Whetstone KIPS 602410 > PIII: Double Whetstone KIPS 581395 > > > Detailed results: > > Compiled with pgf77. > > pgf77 -O2 -tp p6 -Munroll -Mvect=cachesize:524288 -c redund.f > Cache size 512k. > Included Blas code compiled. > > : ole@pgs1-11:g98-work; g98/g98 form.com > model name : Pentium III (Coppermine) > stepping : 3 > cpu MHz : 799.665 > cache size : 256 KB > > > SCF Done: E(UB+HF-LYP) = -190.288331671 A.U. after 10 cycles > Job cpu time: 0 days 0 hours 17 minutes 58.6 seconds. > Job cpu time: 0 days 0 hours 17 minutes 57.3 seconds. > > > : ole@pc-10:g98-work; g98/g98 form.com > model name : AMD Athlon(tm) Processor > stepping : 1 > cpu MHz : 807.203 > cache size : 64 KB > > > SCF Done: E(UB+HF-LYP) = -190.288331671 A.U. after 10 cycles > Job cpu time: 0 days 0 hours 22 minutes 29.0 seconds. > Job cpu time: 0 days 0 hours 22 minutes 26.8 seconds. > > > Athlon run PIII code almost as good as PIII. However, the cache > size for Athlon is not 512k as PII but 64k. > > > Compiled with pgf77. > > pgf77 -O2 -tp p6 -Munroll -Mvect=cachesize:65520 -c unfchk.f > Cache size 64k. > Included Blas code compiled. > > > : ole@pgs1-11: g98-work; g98/g98 form.com > model name : Pentium III (Coppermine) > stepping : 3 > cpu MHz : 799.665 > cache size : 256 KB > > SCF Done: E(UB+HF-LYP) = -190.288331671 A.U. after 10 cycles > Job cpu time: 0 days 0 hours 17 minutes 56.3 seconds. > > > : ole@pc-10:g98-work; g98/g98 form.com > model name : AMD Athlon(tm) Processor > stepping : 1 > cpu MHz : 807.203 > cache size : 64 KB > > SCF Done: E(UB+HF-LYP) = -190.288331671 A.U. after 10 cycles > Job cpu time: 0 days 0 hours 23 minutes 5.8 seconds. > > > > Whetstone benchmark: > > pc-10: > model name : AMD Athlon(tm) Processor > stepping : 1 > cpu MHz : 807.203 > cache size : 64 KB > > pgs1-11: > model name : Pentium III (Coppermine) > stepping : 3 > cpu MHz : 799.665 > cache size : 256 KB > > > > g77 -o whetstoned.exe -s -O3 -fomit-frame-pointer -Wall -mathlon > -mcpu=athlon -march=athlon -malign-functions=4 -funroll-loops > -fexpensive-optimizations -malign-double -fschedule-insns2 > -mwide-multiply whetstoned.f > > > ole@pc-10:f77;whetstoned.exe (Athlon) > > Benchmark #2 -- Double Precision Whetstone (A001) > Double Whetstone KIPS 602410 > ole@pc-10:f77; > > > ole@pgs1-11:f77;whetstoned.exe (PIII) > Double Whetstone KIPS 574713 > ole@pgs1-11:f77; > > > g77 -o whetstoned.exe -s -O3 -fomit-frame-pointer -Wall -mpentium > -mcpu=pentium -march=pentium -malign-functions=4 -funroll-loops > -fexpensive-optimizations -malign-double -fschedule-insns2 > -mwide-multiply whetstoned.f > > : ole@pc-10:f77;whetstoned.exe (Athlon) > > Benchmark #2 -- Double Precision Whetstone (A001) > Double Whetstone KIPS 602410 > ole@pc-10:f77; > > ole@pgs1-11:f77;whetstoned.exe (PIII) > Double Whetstone KIPS 581395 > ole@pgs1-11:f77; > > > gcc patched with patches from the web site: > > http://www.athlonlinux.org/ > > > > > -- > Ole W. Saastad, Dr.Scient. mailto:ole@scali.no > Scali, Scalable Linux Systems http://www.scali.com > > Olaf Helsets Vei 6 tel: +47 22 62 89 68 (direct) > P.O.Box 70 Bogerud fax: +47 22 62 89 51 > N-0621 Oslo tel: +47 22 95 21 45 (home) > NORWAY > > -= 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 Tue Feb 20 13:11:57 2001 Received: from cs.utk.edu (CS.UTK.EDU [128.169.94.1]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f1KIBuw09278 for ; Tue, 20 Feb 2001 13:11:57 -0500 Received: from myri.com (marvin@localhost) by cs.utk.edu with ESMTP (cf v2.9s-UTK) id NAA19926; Tue, 20 Feb 2001 13:11:27 -0500 (EST) Received: from myri.com (128.169.251.182 -> NCHM07A54.RMT.UTK.EDU) by cs.utk.edu (smtpshim v1.0); Tue, 20 Feb 2001 13:11:28 -0500 Sender: pgeoffra@cs.utk.edu Message-ID: <3A92B34F.843D04F6@myri.com> Date: Tue, 20 Feb 2001 13:11:27 -0500 From: Patrick Geoffray Organization: Myricom Inc. X-Mailer: Mozilla 4.76 [en] (X11; U; Linux 2.2.14 i686) X-Accept-Language: fr-FR MIME-Version: 1.0 To: Luc Vereecken CC: beowulf@beowulf.org, CCL Subject: Re: Athlon vs. PIII References: <3A9272E9.C48AAFA@scali.no> <3.0.6.32.20010220184450.007ded50@arrhenius.chem.kuleuven.ac.be> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Luc Vereecken wrote: > As far as my G98 tests go, running the -tp p6 version on an athlon is about > as fast as the -tp athlon. Same for the the -Mvect=prefetch flag. I never > managed to get Atlas compiled into G98 ? I use the pgf blas/lapack now due > to compilation problems and lack of time to look into it. Hi Luc, the Blas library in LAPACK is a reference implementation. It is not optimized and sucks big time : it's just a model of the functions performed by the library. The performance of ATLAS is much (MUCH) better. I would advise you to find the time to look into it :-)) Cheers. -- Patrick Geoffray --------------------------------------------------------------- | Myricom Inc | University of Tennessee - CS Dept | | 325 N Santa Anita Ave. | Suite 203, 1122 Volunteer Blvd. | | Arcadia, CA 91006 | Knoxville, TN 37996-3450 | | (626) 821-5555 | Tel/Fax : (865) 974-0482 | --------------------------------------------------------------- From chemistry-request@server.ccl.net Tue Feb 20 14:27:31 2001 Received: from mail1.panix.com (mail1.panix.com [166.84.0.212]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f1KJRVw10560 for ; Tue, 20 Feb 2001 14:27:31 -0500 Received: from panix3.panix.com (panix3.panix.com [166.84.0.228]) by mail1.panix.com (Postfix) with ESMTP id A2B3248862 for ; Tue, 20 Feb 2001 14:27:33 -0500 (EST) Received: (from kynn@localhost) by panix3.panix.com (8.8.8/8.7.1/PanixN1.0) id OAA06023; Tue, 20 Feb 2001 14:27:33 -0500 (EST) Date: Tue, 20 Feb 2001 14:27:33 -0500 (EST) Message-Id: <200102201927.OAA06023@panix3.panix.com> X-Authentication-Warning: panix3.panix.com: kynn set sender to kynn@panix.com using -f From: To: chemistry@ccl.net Subject: Second virial coefficient from simulations? I would like to estimate the second virial coefficient for a simple polymer computer model I've devised. The analytic calculation is hard to do because the potential energy function for the system includes an implicit term coming from the SHAKE algorithm that enforces the length constraints. The system now models a single chain in vacuo. If someone knows how one computes the the second virial from simulation data, (or else where I can read how to do it), please let me know. Regards, KJ From chemistry-request@server.ccl.net Tue Feb 20 10:44:58 2001 Received: from rzcomm1.rz.tu-bs.de (root@rzcomm1.rz.tu-bs.de [134.169.9.107]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f1KFiww07655 for ; Tue, 20 Feb 2001 10:44:58 -0500 Received: from tu-bs.de (pc1.org-chem.nat.tu-bs.de [134.169.19.154]) by rzcomm1.rz.tu-bs.de (8.9.3 (PHNE_21697)/8.9.3) with ESMTP id QAA14880; Tue, 20 Feb 2001 16:45:00 +0100 (MET) Message-ID: <3A929174.BE86AB59@tu-bs.de> Date: Tue, 20 Feb 2001 16:47:00 +0100 From: Joerg Grunenberg X-Mailer: Mozilla 4.7 [de] (WinNT; I) X-Accept-Language: de MIME-Version: 1.0 CC: chemistry@ccl.net, "Shobe, Dave" Subject: Re: CCL:Summary: DFT and Koopmans' theorem References: <157A51F55AAAD3119CD70008C7B1629DDAACB8@lvlxch01.unitedcatalysts.com> Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit I think that is the point. There may be a correlation, but that does not mean automatically that there is a causal link between them. A correlation between experimental and theoretical vertical electron detachments (SCIENCE,291, No.5505, p. 859) is nice, but it is no proof of the existence of molecular orbitals, which can then be used to show aromaticity... Jörg -- Dr. Jörg Grunenberg, Org. Chemie, Hagenring 30, 38106 Braunschweig email: Joerg.Grunenberg@tu-bs.de phone: +49 531 391 5252 URL: http://www.tu-bs.de/institute/org-chem/grunenberg/grunenberg.html > Perhaps Koopman's theorem energies are like Mulliken charges--they aren't > accurate in themselves, but they do tend to correlate with more "physical" > measures of ionizability (or nucleophilicity/electrophilicity) and atomic > charge respectively. > Is this a reasonable statement? [Hope I'm not starting a flame war about > the different ways of defining atomic charges...] > --David Shobe > Süd-Chemie Inc. > phone (502) 634-7409 > fax (502) 634-7724 > email dshobe@sud-chemieinc.com > > > > > -----Original Message----- > From: Alan.Shusterman@directory.Reed.EDU > [mailto:Alan.Shusterman@directory.Reed.EDU] > Sent: Monday, February 19, 2001 12:15 PM > To: chemistry@ccl.net > Subject: CCL:Summary: DFT and Koopmans' theorem > > --- You wrote: > > so what? Koopman's theorem is no theorem and does not hold for anything, at > least not in a mathematical sense. For Hartree-Fock, it is sometimes a good > approximation because of error compensation. it is no "theorem". > > --- end of quote --- > > This attitude is reasonable if one is wondering how best to calculate IP and > EA. Koopmans does not give accurate IP and EA, a flaw that is built in to > the "theorem". > > Complete dismissal of Koopmans' theorem does not make sense to me, however, > given the large number of chemists who rely on it as a guide to chemical > reactivity. Chemists who think about chemical reactivity in terms of MO > energies (and Frontier MO properties) are relying on the notion that these > energies indicate how easily a molecule can gain/lose an electron. If you > like, you can tell them these energies indicate no such thing (an > exaggeration, yes?), but what tools would you give them to use instead? > Should the way they think about reactivity be limited to methods that give > state-of-the-art numerical accuracy? > > -Alan > > ==== > > Alan Shusterman > > Department of Chemistry > > 3203 SE Woodstock Blvd > > Reed College > > Portland, OR 97202 > > 503-771-1112, ext. 7699 > > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > -- archive search | Gopher: gopher.ccl.net 70 Ftp: ftp.ccl.net | WWW: > http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > -= 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 Tue Feb 20 11:10:54 2001 Received: from web9613.mail.yahoo.com (web9613.mail.yahoo.com [216.136.131.12]) by server.ccl.net (8.11.0/8.11.0) with SMTP id f1KGAsw07901 for ; Tue, 20 Feb 2001 11:10:54 -0500 Message-ID: <20010220161057.16610.qmail@web9613.mail.yahoo.com> Received: from [161.142.10.11] by web9613.mail.yahoo.com; Tue, 20 Feb 2001 08:10:57 PST Date: Tue, 20 Feb 2001 08:10:57 -0800 (PST) From: sohail qamar Subject: Amber6 INFO *Parallel Computing* To: chemistry@ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii ANY FRIEND WHO HAS COMPILED AMBER6 ON SUN IN PARALLEL. ANY SUGGESTIONS! THANKS. SOHAIL. (Pakistan) UNIVERSITY SAINS MALAYSIA. __________________________________________________ Do You Yahoo!? Get personalized email addresses from Yahoo! Mail - only $35 a year! http://personal.mail.yahoo.com/ From chemistry-request@server.ccl.net Tue Feb 20 10:48:44 2001 Received: from mrelay.inscc.utah.edu (mrelay.inscc.utah.edu [155.101.3.60]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f1KFmiw07721 for ; Tue, 20 Feb 2001 10:48:44 -0500 Received: from mail.inscc.utah.edu (mail.inscc.utah.edu [155.101.3.59]) by mrelay.inscc.utah.edu (8.9.2/8.9.2) with ESMTP id IAA08440; Tue, 20 Feb 2001 08:49:04 -0700 (MST) Received: from chpc.utah.edu (brian@loki.chpc.utah.edu [155.101.16.46]) by mail.inscc.utah.edu with ESMTP id IAA05917; Tue, 20 Feb 2001 08:43:06 -0700 (MST) Sender: brian@chpc.utah.edu Message-ID: <3A929209.A17CCC4A@chpc.utah.edu> Date: Tue, 20 Feb 2001 08:49:29 -0700 From: Brian Haymore Organization: Center for High Performance Computing, University of Utah X-Mailer: Mozilla 4.76 [en] (X11; U; Linux 2.4.1 i686) X-Accept-Language: en MIME-Version: 1.0 To: "Ole W. Saastad" CC: beowulf@beowulf.org, CCL Subject: Re: Athlon vs. PIII References: <002001c0972f$e4a9bc40$b658d29b@qo_ttf-p3> <3A9272E9.C48AAFA@scali.no> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Ole, Your results on Gaussian are interesting in that I see just the opposite. With Atlas we see about a 20-30% performance gain with the athlon over the Piii line. "Ole W. Saastad" wrote: > > I have run a few tests to check the performance of > Athlon vs. PIII. > The Atlas (tuned BLAS libs) tests suggest very high > performance for Athlon, however in real tests like > Gaussian 98 there is little difference. > > Summary of performance Athlon vs. PIII > > - with Gaussian98 runs. > > pgf77 (cache size 512k) > Athlon: 22 minutes 26.8 seconds. > PIII: 17 minutes 57.3 seconds. > > pgf77 (cache size 64k) > Athlon: 23 minutes 5.8 seconds. > PIII: 17 minutes 56.3 seconds. > > -with Whetstone runs > > g77 (Compiled for Athlon) (See below) > Athlon: Double Whetstone KIPS 602410 > PIII: Double Whetstone KIPS 574713 > > g77 (Compiled for Pentium) > Athlon: Double Whetstone KIPS 602410 > PIII: Double Whetstone KIPS 581395 > > Detailed results: > > Compiled with pgf77. > > pgf77 -O2 -tp p6 -Munroll -Mvect=cachesize:524288 -c redund.f > Cache size 512k. > Included Blas code compiled. > > : ole@pgs1-11:g98-work; g98/g98 form.com > model name : Pentium III (Coppermine) > stepping : 3 > cpu MHz : 799.665 > cache size : 256 KB > > SCF Done: E(UB+HF-LYP) = -190.288331671 A.U. after 10 cycles > Job cpu time: 0 days 0 hours 17 minutes 58.6 seconds. > Job cpu time: 0 days 0 hours 17 minutes 57.3 seconds. > > : ole@pc-10:g98-work; g98/g98 form.com > model name : AMD Athlon(tm) Processor > stepping : 1 > cpu MHz : 807.203 > cache size : 64 KB > > SCF Done: E(UB+HF-LYP) = -190.288331671 A.U. after 10 cycles > Job cpu time: 0 days 0 hours 22 minutes 29.0 seconds. > Job cpu time: 0 days 0 hours 22 minutes 26.8 seconds. > > Athlon run PIII code almost as good as PIII. However, the cache > size for Athlon is not 512k as PII but 64k. > > Compiled with pgf77. > > pgf77 -O2 -tp p6 -Munroll -Mvect=cachesize:65520 -c unfchk.f > Cache size 64k. > Included Blas code compiled. > > : ole@pgs1-11: g98-work; g98/g98 form.com > model name : Pentium III (Coppermine) > stepping : 3 > cpu MHz : 799.665 > cache size : 256 KB > > SCF Done: E(UB+HF-LYP) = -190.288331671 A.U. after 10 cycles > Job cpu time: 0 days 0 hours 17 minutes 56.3 seconds. > > : ole@pc-10:g98-work; g98/g98 form.com > model name : AMD Athlon(tm) Processor > stepping : 1 > cpu MHz : 807.203 > cache size : 64 KB > > SCF Done: E(UB+HF-LYP) = -190.288331671 A.U. after 10 cycles > Job cpu time: 0 days 0 hours 23 minutes 5.8 seconds. > > Whetstone benchmark: > > pc-10: > model name : AMD Athlon(tm) Processor > stepping : 1 > cpu MHz : 807.203 > cache size : 64 KB > > pgs1-11: > model name : Pentium III (Coppermine) > stepping : 3 > cpu MHz : 799.665 > cache size : 256 KB > > g77 -o whetstoned.exe -s -O3 -fomit-frame-pointer -Wall -mathlon > -mcpu=athlon -march=athlon -malign-functions=4 -funroll-loops > -fexpensive-optimizations -malign-double -fschedule-insns2 > -mwide-multiply whetstoned.f > > ole@pc-10:f77;whetstoned.exe (Athlon) > > Benchmark #2 -- Double Precision Whetstone (A001) > Double Whetstone KIPS 602410 > ole@pc-10:f77; > > ole@pgs1-11:f77;whetstoned.exe (PIII) > Double Whetstone KIPS 574713 > ole@pgs1-11:f77; > > g77 -o whetstoned.exe -s -O3 -fomit-frame-pointer -Wall -mpentium > -mcpu=pentium -march=pentium -malign-functions=4 -funroll-loops > -fexpensive-optimizations -malign-double -fschedule-insns2 > -mwide-multiply whetstoned.f > > : ole@pc-10:f77;whetstoned.exe (Athlon) > > Benchmark #2 -- Double Precision Whetstone (A001) > Double Whetstone KIPS 602410 > ole@pc-10:f77; > > ole@pgs1-11:f77;whetstoned.exe (PIII) > Double Whetstone KIPS 581395 > ole@pgs1-11:f77; > > gcc patched with patches from the web site: > > http://www.athlonlinux.org/ > > -- > Ole W. Saastad, Dr.Scient. mailto:ole@scali.no > Scali, Scalable Linux Systems http://www.scali.com > > Olaf Helsets Vei 6 tel: +47 22 62 89 68 (direct) > P.O.Box 70 Bogerud fax: +47 22 62 89 51 > N-0621 Oslo tel: +47 22 95 21 45 (home) > NORWAY > > _______________________________________________ > Beowulf mailing list, Beowulf@beowulf.org > To change your subscription (digest mode or unsubscribe) visit http://www.beowulf.org/mailman/listinfo/beowulf -- Brian D. Haymore University of Utah Center for High Performance Computing 155 South 1452 East RM 405 Salt Lake City, Ut 84112-0190 Email: brian@chpc.utah.edu - Phone: (801) 585-1755 - Fax: (801) 585-5366 From chemistry-request@server.ccl.net Tue Feb 20 12:38:48 2001 Received: from mailserv.chem.kuleuven.ac.be (IDENT:qmailr@zuid.chem.kuleuven.ac.be [134.58.38.253]) by server.ccl.net (8.11.0/8.11.0) with SMTP id f1KHclw08853 for ; Tue, 20 Feb 2001 12:38:47 -0500 Received: (qmail 16051 invoked from network); 20 Feb 2001 17:38:45 -0000 Received: from pcjp6.chem.kuleuven.ac.be (HELO pcjp6) (134.58.38.27) by zuid.chem.kuleuven.ac.be with SMTP; 20 Feb 2001 17:38:45 -0000 Message-Id: <3.0.6.32.20010220184450.007ded50@arrhenius.chem.kuleuven.ac.be> X-Sender: luc@arrhenius.chem.kuleuven.ac.be X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.6 (32) Date: Tue, 20 Feb 2001 18:44:50 +0100 To: beowulf@beowulf.org, CCL From: Luc Vereecken Subject: Re: Athlon vs. PIII In-Reply-To: References: <3A9272E9.C48AAFA@scali.no> Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" >On Tue, 20 Feb 2001, Ole W. Saastad wrote: >> I have run a few tests to check the performance of >> Athlon vs. PIII. >> The Atlas (tuned BLAS libs) tests suggest very high >> performance for Athlon, however in real tests like >> Gaussian 98 there is little difference. >> >> >> Summary of performance Athlon vs. PIII >> >> - with Gaussian98 runs. >> >> pgf77 (cache size 512k) >> Athlon: 22 minutes 26.8 seconds. >> PIII: 17 minutes 57.3 seconds. >> >> pgf77 (cache size 64k) >> Athlon: 23 minutes 5.8 seconds. >> PIII: 17 minutes 56.3 seconds. >[snip] >> Compiled with pgf77. >> >> pgf77 -O2 -tp p6 -Munroll -Mvect=cachesize:524288 -c redund.f > ^^^^^^ >> Cache size 512k. >> Included Blas code compiled. >At 10:59 20/02/01 -0500, Troy Baer wrote: >Compiling with "-tp p6" is arguably the wrong thing to do on an Athlon, if >that's what you did. Try either compiling with "-tp athlon" on the Athlon >or leaving out the -tp flag altogether (the compiler is supposed to figure >out what processor it's on if it's not specified). > >Also, enabling prefetching (-Mvect=prefetch) may improve performance by >10-15% on both the Pentium III and the Athlon. As far as my G98 tests go, running the -tp p6 version on an athlon is about as fast as the -tp athlon. Same for the the -Mvect=prefetch flag. I never managed to get Atlas compiled into G98 ? I use the pgf blas/lapack now due to compilation problems and lack of time to look into it. Luc Vereecken From chemistry-request@server.ccl.net Tue Feb 20 14:55:39 2001 Received: from mail.chem.tamu.edu (mail.chem.tamu.edu [165.91.176.8]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f1KJtdw11050 for ; Tue, 20 Feb 2001 14:55:39 -0500 Received: from mail.chem.tamu.edu ([165.91.177.32]) by mail.chem.tamu.edu (Post.Office MTA v3.5.3 release 223 ID# 0-64333U1000L100S0V35) with ESMTP id edu for ; Tue, 20 Feb 2001 14:07:16 -0600 Sender: yubo@ccl.net Message-ID: <3A9277B0.331C07F4@mail.chem.tamu.edu> Date: Tue, 20 Feb 2001 13:57:05 +0000 From: Yubo Fan Organization: Chemistry Department, Texas A&M University X-Mailer: Mozilla 4.7C-SGI [en] (X11; I; IRIX64 6.5 IP28) X-Accept-Language: zh-CN, en MIME-Version: 1.0 To: CHEMISTRY@ccl.net Subject: Ortep for SGI Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi, everyone, I downloaded ORTEP for SGI from CCL. But I cannot compile it correctly. I put these source files in a directory named Ortep. Then I typed "make" and pressed enter key. The following message was given by system. cc-1174 cc: WARNING File = ortep.c, Line = 125 The variable "p" was declared but never referenced. char *p; ^ cc-1136 cc: ERROR File = ortep.c, Line = 199 Too many arguments in function call. doublebuffer(1); ^ cc-1116 cc: WARNING File = ortep.c, Line = 281 Non-void function "redraw_scene" (declared at line 234) should return a value. } ^ cc-1116 cc: WARNING File = ortep.c, Line = 340 Non-void function "saveas_postscript" (declared at line 283) should return a value. } ^ cc-1116 cc: WARNING File = ortep.c, Line = 370 Non-void function "bbox_ortep" (declared at line 343) should return a value. } ^ 1 error detected in the compilation of "ortep.c". *** Error code 2 (bu21) I don't know how to solve this problem. Any help? Thank you in advance Yubo -- ============================================================ Yubo Fan Email: yubofan@mail.chem.tamu.edu Department of Chemistry Tel: 1-979-845-7222 Texas A&M University College Station, TX 77843 ============================================================ From chemistry-request@server.ccl.net Tue Feb 20 17:37:38 2001 Received: from mail.laposte.net ([160.92.113.39]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f1KMbcw12069 for ; Tue, 20 Feb 2001 17:37:38 -0500 Received: from nouveaupc (193.251.52.202) by mail.laposte.net (5.1.052) id 39F9967500217E0D; Tue, 20 Feb 2001 23:35:27 +0100 From: "Alexandre Hocquet" To: "Shobe, Dave" , Subject: Koopmans' theorem : a flame war Date: Tue, 20 Feb 2001 23:36:26 +0100 Message-ID: MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 8bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook IMO, Build 9.0.2416 (9.0.2910.0) In-Reply-To: <157A51F55AAAD3119CD70008C7B1629DDAACB8@lvlxch01.unitedcatalysts.com> X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2314.1300 Importance: Normal Perhaps it would be interesting to know when and how Koopmans theorem has been thus baptized, instead of something like "Koopmans approximation" ? Aparently, the original paper is : Koopmans, T. Uber die Zuordnung von Wellenfunktionen and Eigenwerten zu den Einzelnen Elektronen eines Atoms. Physica, 1, 104 (1933) Any historical insight, anyone ? Alexandre Hocquet Laboratoire de Physicochimie Biomoléculaire et Cellulaire UPRESA CNRS 7033 Case courrier 138, 4 Place Jussieu, F-75252 Paris Cedex 05, France. Enseignement : hocquet@univ-mlv.fr Recherche : hocquet@lpbc.jussieu.fr Personnel : alexandre.hocquet@laposte.net fax : 33 1 44 27 75 60 From chemistry-request@server.ccl.net Tue Feb 20 19:15:51 2001 Received: from cranc02.cra.canon.com (gatekeeper.cis.canon.com [205.227.186.66]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f1L0Fpw12635 for ; Tue, 20 Feb 2001 19:15:51 -0500 Received: by cranc02.cra.canon.com with Internet Mail Service (5.5.2653.19) id ; Tue, 20 Feb 2001 16:15:56 -0800 Message-ID: <3FD2BCBD9153D41192B100C04F1FD832067DF5@cranc02.cra.canon.com> From: "Thoms, Travis" To: "Computational Chemistry List (E-mail)" Subject: Call for papers; OPTOSouthWest 2001 Date: Tue, 20 Feb 2001 16:15:55 -0800 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2653.19) Content-Type: text/plain; charset="iso-8859-1" Greetings all: The SPIE is sponsoring a regional conference in Tucson, Arizona on September 17th and 18th of this year. As a member of the program committee for the integrated optics and micro-optics symposium of this conference, I would invite anyone whom is interested to contact me for a full version of the call to papers. Of interest to those on the CCL is the theoretical modeling topic encompassed by the subject: Theory and Modelling: * Numerical tools for design and modeling * Nonlinear optical phenomena, IO-devices, MEMS * Photonic crystals; propagation in microstructures etc. For more information regarding this or other aspects of the conference, please contact me. We look forward to your participation! Travis Thoms Research Associate Canon R&D Center Americas. inc. Telephone: 1-408-468-2864 Facsimile:1-408-468-2810 tthoms@cra.canon.com