From chemistry-request@server.ccl.net Sat Apr 17 08:20:46 1999 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id IAA12500 for ; Sat, 17 Apr 1999 08:20:46 -0400 Received: from proteus.vei.co.uk (proteus.vei.co.uk [62.232.8.51]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id IAA28837 Sat, 17 Apr 1999 08:17:15 -0400 (EDT) Received: from shah ([62.232.8.54]) by proteus.vei.co.uk (Post.Office MTA v3.1 release PO203a ID# 202-36783U100L100S0) with SMTP id AAA40 for ; Sat, 17 Apr 1999 13:48:37 +0100 Message-Id: <3.0.1.32.19990417131823.00959230@proteus.vei.co.uk> X-Sender: martha@proteus.vei.co.uk X-Mailer: Windows Eudora Pro Version 3.0.1 (32) Date: Sat, 17 Apr 1999 13:18:23 +0100 To: CHEMISTRY@www.ccl.net From: "Martha De Souza" Subject: Molecular Simluation '99 Conference. Section 1 schedule. Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" MOLECULAR SIMULATION '99 INTERNET CONFERENCE _________________________________________________________________ A reminder about Molecular Simulation '99, which runs from next Monday, 19th April until Tuesday 4 May 1999. The conference URL is http://molsim.vei.co.uk and the virtual conference centre is now open. You will find there the conference abstracts, discussion forums and the auditorium. The schedule for Section 1, Day 1 is appended to this message. Registration is free - simply complete the brief on-line form. For technical queries, please mail support@vei.co.uk For conference queries, please mail molsimorg@vei.co.uk. Regards Martha de Souza _________________________________________________________________ Schedule for Section 1. Frontiers of Materials Science Entries have the following format: Date/Time Presenter Type of Presentation Title Time Zones: Times in the schedule are given in GMT. Remember to convert to your time zone. example 15:00 GMT = 16:00 London (BST), 17:00 Paris, 19:00 Moscow, 11:00 New York (EDT), 08:00 San Francisco (PDT), 00:00 Tokyo, 23:00 Perth. ____Day 1____ Chair: Alain Fuchs Monday 19 April 15:00 GMT A. Delville Invited Speaker Slideshow Electrostatic attraction and/or repulsion between charged colloids: A(NVT) Monte-Carlo study Monday 19 April 15:30 GMT Philippe Jund Invited Speaker Slideshow Numerical study of the structural and thermal properties of vitreous silica Monday 19 April 16:00 GMT Dominique Levesque Invited Speaker Slideshow Contribution of Quantum Effects to Gas Adsorption in Carbon Nanotubes Monday 19 April 16:30 GMT Steve Parker Invited Speaker Slideshow Atomistic Simulation of Mineral Surfaces Monday 19 April 17:00 GMT Goranka Bilalbegovic Paper Multishelled Gold Nanowires From chemistry-request@server.ccl.net Sat Apr 17 19:23:25 1999 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id TAA10519; Sat, 17 Apr 1999 19:23:25 -0400 Received: from krakow.ccl.net (krakow.ccl.net [192.148.249.195]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with ESMTP id TAA16731; Sat, 17 Apr 1999 19:19:50 -0400 (EDT) Date: Sat, 17 Apr 1999 19:19:49 -0400 (EDT) From: Jan Labanowski To: chemistry@ccl.net cc: team@ccl.net, Jan Labanowski Subject: Sorry from CCL coordinator, but there is hope... Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL members, I will be brief, since after 3 nights and days, I am still not done. We moved the CCL from ccl.net domain to the CCL.NET domain (it is still very much OSC, since we are part of OSC, but we needed to offload the OSC domain traffic (we were taking 90% of Web, FTP, and e-mail traffic on the OSC main Web server, www.ccl.net -- yes, it is a lot...). The funny thing is that in such cases things go wrong. I was hoping that it will be surprise. We tested things, and they worked great (oh... maybe not the Web site, we still need to fix links, search, and several other things, though it is coming pretty nice... [self-pat on the back {:-0}].) Some pages, notably: "How can you support CCL", wait for approvals and are password protected (Oh yes, I will soon hide my pride and beg for support {:-)}). The problem is with e-mail distribution, though this time, I think, I fixed most things. In the era of Melissas and spam, we rewrote all the distribution software, and gave it a lot of hooks for future services (I am not selling vapor, so I will tell you when I am ready). All worked fine, when we checked it in-and-out on about 30 address. But when it got 3000, it choked. We still have to massage it to make it reliable, robust, AND SAFE!!!. Bear with us, we are hopefully zooming on it, though this message is a new test (I had to stop the list when I saw that some of you get mail, some of you get it 3 times, and some of you do not get it at all...). Sorry... Be patient, it is for the better (believe me...). I am trying your patience, but I have no other option. The real test is when I put the load on this thing. I would send myself 3000 messages, if I could -- the sendmail gurus know, that the sendmail is smart enough to see repeated entries and does not send the stuff twice to the same place. Now, please use ccl.net, rather then ccl.net. The redirects are there, and will be there for a long time, since I did not want to waste your bookmarks. Also, the old pages should be where they were, only www.ccl.net needs be changed to www.ccl.net. chemistry-request@ccl.net -- admins chemistry@ccl.net -- posting to the CCL List http://www.ccl.net/chemistry/ to our web server (also server.ccl.net, and ftp.ccl.net run the same Web stuff). ftp://ftp.ccl.net for the FTP and Gopher archive The idea is to be redundant, so all machines: server.ccl.net, www.ccl.net, and ftp.ccl.net will have essentially all stuff, and will share the load. Thank you, and you will hear more, hopefully soon, when things stabilize. I know, you are cursing me for the irregularities in the past few days, but I promise, it will be better, and please understand, it was total reorganization of the service, change of the system and supporting software. I will start slowly to resend the stopped messages when I can see that it works. Jan jkl@ccl.net Jan K. Labanowski | phone: 614-292-9279, FAX: 614-292-7168 Ohio Supercomputer Center | Internet: jkl@ccl.net 1224 Kinnear Rd, | http://www.ccl.net/chemistry.html Columbus, OH 43212-1163 | http://www.ccl.net/ From chemistry-request@server.ccl.net Thu Apr 15 08:06:31 1999 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id IAA02697 for ; Thu, 15 Apr 1999 08:06:31 -0400 Received: from bbhm.na.pg.com (bbhm.na.pg.com [192.44.184.159]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id IAA20700 Thu, 15 Apr 1999 08:03:29 -0400 (EDT) X-ExtMailInfo: laidig@pandora.na.pg.com pandora.na.pg.com [155.126.79.1] Received: from pandora.na.pg.com (pandora.na.pg.com [155.126.79.1]) by bbhm.na.pg.com (8.8.8/8.8.8) with ESMTP id HAA29128 for ; Thu, 15 Apr 1999 07:59:57 -0400 (EDT) Received: from morpheus.na.pg.com (morpheus.na.pg.com [137.176.2.89]) by pandora.na.pg.com (8.8.8/8.8.8) with ESMTP id IAA107491; Thu, 15 Apr 1999 08:00:43 -0400 (EDT) Received: from pg.com (localhost [127.0.0.1]) by morpheus.na.pg.com (980427.SGI.8.8.8/980728.SGI.AUTOCF) via ESMTP id IAA15849; Thu, 15 Apr 1999 08:06:28 -0400 (EDT) Sender: laidig@pg.com Message-ID: <3715D644.896F1743@pg.com> Date: Thu, 15 Apr 1999 08:06:28 -0400 From: Bill Laidig X-Mailer: Mozilla 4.05C-SGI [en] (X11; I; IRIX64 6.5 IP28) MIME-Version: 1.0 To: chemistry@www.ccl.net CC: laidig@pg.com Subject: Re: CCL:Benchmarks References: <199904142012.QAA15650@www.ccl.net> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit David Feller's recent e-mail concerning benchmarks and the difficulty of head-to-head program comparison struck a chord with me. As an industrial user I am continually annoyed about lack of benchmarks, program inoperability between vendors, lack of public validation suites, etc. I agree with Dr. Feller that until purchasers demand real benchmarks we won't get a very true comparison of different program packages. I feel the same is true for the other areas I mentioned. One way to cause these changes to happen would be for potential purchasers to adopt a set of guidelines that, for example, by date 20XY (a reasonable implementation time period) these features/contract changes, etc. be in the package. If not, the packages would not be purchased if alternatives exist. Areas that I think are very basic and not adequately addressed by many vendors are: Benchmarking - some vendors have anticompetive clauses that restrict distributing unfavorable benchmarks or do not provide adequate information to allow serious benchmark comparison. Such impediments to benchmarking need to be eliminated. Molecule coordinate/definition interchange - many packages have very rudimentary abilities to import/export molecule information accurately through common file types. Many only allow interchange by the "lowest common denominator" file format such as PDB. An agreement on one or more common interchange formats that must be supported along with a test set to ensure compliance would go along way to making components from different vendors interchangeable. These formats should be completely documented and nonproprietary. This also would allow conversion programs like Babel to concentrate on doing a really complete implementation and lessen the possibility of information getting lost at each translation step. Standard output - In addition to any standard output format, for a given class of programs such as electronic structure programs require a standard results/archiving format so that results can be analyzed, entered into databases, etc. by programs from multiple vendors. Again this should be completely documented and nonproprietary. Standard input - This one is a little harder, but would be very useful. In addition to any standard input format, for a given class of programs, such as electronic structure programs, require a standard input format (that allows vendor extensions for their propretary features/methods, etc.) so that general purpose programs could call different special purpose programs as long as the same methods are implemented in the two specific programs. An example would be a QSAR module that needs to call an electronic structure code to get dipole moments. The user should be able to buy any code that delivers the appropriate result and get the QSAR program to be able to call it. Again this should be completely documented and nonproprietary. These are just a few example and there likely are several other areas that would benefit from standardization/openness, etc. I should mention that these are my personal opinions and do not necessarily reflect those of my employer The Procter & Gamble Company. Thanks, Bill d3e102@emsl.pnl.gov wrote: > Over the past couple of days there has been a discussion about Jaguar, > from Schrodinger, Inc. Bill Glauser has called for comparisons with > other codes, a call which I would second. In the past, PNNL has supported > a benchmark activity, which led to a report that was made available over the > web. Unfortunately, constructing such a meaningful benchmark is a > considerable amount of work and not everyone is as happy as Schrodinger, Inc. > to have their software compared with the competition. > > In my experience, each of the major electronic structure packages has it's > strengths and weaknesses. In part, that's why it's a nontrivial exercise to > run a useful set of benchmarks. It's much easier to simply take any set > of calculations that are handy and quickly run them. Such results are only > one step removed from purely anecdotal reports of how much faster code A > is than code B. > > Until purchasers of these packages support (demand?) the sorts of head-to-head > comparisons that you might find in a Consumer's Report article on family > sedans, people will have to be content with information that is far from > complete. > > Dave > > -- > > David Feller | Mail Stop K1-96 > Environmental Molecular Sciences Laboratory | Box 999 > Battelle Pacific Northwest National Lab | Richland, WA 99352 > | > e-mail:d3e102@emsl.pnl.gov | Fax: (509)-375-6631 > > --- > Administrivia: This message is automatically appended by the mail exploder: > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > --- -- ************************************************************************ * "Like jewels in a crown, the precious stones glittered in the * * queen's round metal hat." - Jack Handey * * * * Bill Laidig * * The Procter & Gamble Co. tel 513-627-2857 fax - 1233 * * Miami Valley Laboratories laidig@pg.com (preferred) * * P.O. Box 538707 laidig.wd@pg.com * * Cincinnati, OH 45253-8707 * ************************************************************************