From chemistry-request@server.ccl.net Tue May 9 04:20:09 2000 Received: from alpha.luc.ac.be (alpha.luc.ac.be [193.190.2.30]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id EAA03350 for ; Tue, 9 May 2000 04:20:08 -0400 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 KAA00226 for ; Tue, 9 May 2000 10:20:00 +0200 (MET DST) Date: Tue, 9 May 2000 10:20:00 +0200 (MET DST) Message-Id: <200005090820.KAA00226@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: happy end on g98 basisset retrieval Hi, thanks for all the help ! for some mysterious reason I've been starting my jobs with %scr instead of %chk in the most recent jobs .. this seemed to make the difference. It's funny that you don't really notice such small things that you thought you knew how to write them, without help >from others .. so thanks again ! Serge ___________________________________________________ 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 May 9 10:36:11 2000 Received: from listproc.appstate.edu (root@listproc.appstate.edu [152.10.1.57]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA05646 for ; Tue, 9 May 2000 10:36:11 -0400 Received: from spd3.appstate.edu (SYSTEM@spd3.appstate.edu [152.10.1.29]) by listproc.appstate.edu (8.8.7/8.8.7) with ESMTP id JAA07556 for ; Tue, 9 May 2000 09:14:27 -0400 Received: from dft ("port 1207"@dft.chem.appstate.edu [152.10.25.20]) by conrad.appstate.edu (PMDF V5.2-32 #26327) with SMTP id <01JP6YOYUOM6HMBT30@conrad.appstate.edu> for CHEMISTRY@ccl.net; Tue, 9 May 2000 10:35:52 EST Date: Tue, 09 May 2000 10:36:03 -0400 From: Steve Williams Subject: estimate FP operations in Comp Chem (summary) X-Sender: willsd@pop.appstate.edu To: CHEMISTRY@ccl.net Cc: jkerk@arnold.chem.uoa.gr Message-id: <3.0.32.20000509103603.00a99ac0@pop.appstate.edu> MIME-version: 1.0 X-Mailer: Windows Eudora Pro Version 3.0 (32) Content-type: text/plain; charset="us-ascii" I apologize to those select ccl readers who have been waiting for this summary with bated breath; it is late but it is here: Original question: > I'd like to invite the CCL community to help me make an estimate, somewhat > related to the "birth of computational chemistry" thread recently on CCL. > > How many moles of floating point operations have been devoted to > computational chemistry? > > As an example, a 1 teraflop machine, running for 5 years, nonstop, will > have done something on the order of 1E20 floating point operations, or > about 1/6000 of a mole. > > Since teraflop machines are new (all much younger than 5 years), and > certainly not devoted exclusively to computational chemistry, I suspect > that in the entire history of computational chemistry we have not (total in > the world) quite used a mole of operations. > > I invite anyone who wishes to make their own estimates of total global > comp. chem. FP operations, and I'll summarize. I am giving a talk next > month and thought this might be an amusing statistic to use. Replies: i suspect it may be several moles, and following conventional wisdom on the rate of progress of computer hardware, as much will be computed in the next 2 years as in all of history before. the new super computers are almost scarry, a cray T3E maxed out can do over 2.4 GIGAflops/s! is there anything that won't be calculable soon? see: i'd be fascinating if anyone has any pricing info on these systems, or other current crays, they are currently producing 4 product lines. it's simply fascinating. The available processing power should continue to double every 2 years. phil stortz ************************************************************************** Nice question. My estimate: Assume the current level of computations is equivalent to 100 teraflop machines and use moores law => Total to date is 0.009008 moles of floating point operations. Extrapolating we get our first mole of operations completed about march 2012. Now: left as an exercise for the student 1)what is a realistic energy cost per floating point operation 2)assume 50% of this energy came from coal fired power stations how much coal has been used up. 3) compare this figure with the total mass of timber used to produce print out for computational chemistry. I look forward to seeing other answers Larry Cuffe Laurence Cuffe ***************************************************************************** ...just a few numbers: the world's fastest 500 supercomputers have a total peak performance of 77294 GFLOP/s (as of Nov. 1999, taken from www.top500.org), so the 500 fastest supercomputers still need 7.8e9 seconds for a mole of FLOPs (roughly 250 years). -Oliver ---- Oliver Kohlbacher (oliver@mpi-sb.mpg.de) ***************************************************************************** Hi Steve, That was an interesting question you mailed the list. I was wondering whether youg got any useful replies. Regards John John Kerkines ****************************************************************************** So, my conclusion on this is that we are not there yet, but that 1 mole of FLOPS on computational chemistry may not be far off, at least if you are willing to extrapolate from Moore's Law. (That is, computing speeds double about every 18 months or so...) Steve ***************************************** Steve Williams F F F Chemistry \ / \ / Appalachian State University Al Al Boone, NC 28608 / \ / \ USA F F F willsd@appstate.edu 828-262-2965 From chemistry-request@server.ccl.net Tue May 9 10:40:44 2000 Received: from newmail.DKFZ-Heidelberg.DE (newmail.inet.dkfz-heidelberg.de [193.174.53.39]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA05716 for ; Tue, 9 May 2000 10:40:43 -0400 Received: from husar.inet.dkfz-heidelberg.de (husar.inet.dkfz-heidelberg.de [193.174.53.44]) by newmail.DKFZ-Heidelberg.DE (8.9.3/8.9.3/DKFZ-8.9.3) with ESMTP id QAA19028 for ; Tue, 9 May 2000 16:38:29 +0200 (MET DST) Received: from localhost (tajkhors@localhost) by husar.inet.dkfz-heidelberg.de (8.9.3/8.9.3/DKFZ-8.9.3) with ESMTP id QAA29750 for ; Tue, 9 May 2000 16:38:28 +0200 (MET DST) Date: Tue, 9 May 2000 16:38:28 +0200 (MET DST) From: Emad Tajkhorshid To: ccl CCL Subject: resonance effect in O and S Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi I am looking for some references (experiment or calculations, text book, etc.) comparing the ability of O and S in sharing the lone pair with the pi-electronic system. As far as I remmeber, S was a weaker electron donating group (lower resonance effect), although its electronegativity is less. Any comment is welcome. Thanx Emad ********************************************************************* E. Tajkhorshid http://genome.dkfz-heidelberg.de/users/emad German Cancer Research Center; DKFZ Email: E.Tajkhorshid@dkfz.de Dept. Molecular Biophysics (H0200) Tel: +49 6221 42 2340 P.O.Box 101949, 69009 Heidelberg, Germany FAX: +49 6221 42 2333 ********************************************************************* * "Science is talking to each other" * ********************************************************************* From chemistry-request@server.ccl.net Tue May 9 10:37:32 2000 Received: from Apollo.syrres.com (apollo.syrres.com [204.168.121.242]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA05658 for ; Tue, 9 May 2000 10:37:32 -0400 Received: from apollo.syrres.com ([204.168.121.242]) by Apollo.syrres.com (Netscape Messaging Server 3.62) with SMTP id 190 for ; Tue, 9 May 2000 10:35:20 -0400 Received: from (pc-citra.syrres.com [204.168.121.167]) by apollo.syrres.com with SMTP (MailShield v1.5); Tue, 09 May 2000 10:35:20 -0400 Message-Id: <4.1.20000509103526.009295c0@apollo.syrres.com> X-Sender: citra@apollo.syrres.com X-Mailer: QUALCOMM Windows Eudora Pro Version 4.1 Date: Tue, 09 May 2000 10:40:06 -0400 To: chemistry@ccl.net From: "Mario Citra" Subject: UV spectral database Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Does anyone know where a good electronic version of a UV spectral database of organic compounds can be purchased? I have seen the NIST web site, but it does not seem to contain enough information for my purposes. Regards, Mario J. Citra Ph.D. Syracuse Research Corporation (315) 452-8406 citra@syrres.com