From chemistry-request@server.ccl.net Fri May 16 22:40:20 2003 Received: from ccl.net ([192.148.249.4]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h4H2eKJ15099 for ; Fri, 16 May 2003 22:40:20 -0400 Received: from krakow.ccl.net (krakow.ccl.net [192.148.249.195]) by ccl.net (8.11.6+Sun/8.11.6/OSC 2.1) with ESMTP id h4H2eKt21476; Fri, 16 May 2003 22:40:20 -0400 (EDT) Date: Fri, 16 May 2003 22:40:19 -0400 (EDT) From: Jan Labanowski To: chemistry@ccl.net cc: Jan Labanowski Subject: 04.02.15-20 TACC-2004 Conf, Gyeongju, Korea (February 15-20, 2004) Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Theory and Applications of Computational Chemistry February 15-20, 2004 Gyeongju, Korea http://www.postech.ac.kr/chem/tacc This is to inform you of the TACC-2004 Conference. This conference, which is being held in Gyeongju, Korea during February 15-20, 2004 commemorates two events in the history of theoretical and computational chemistry. Professor Henry F. Schaefer III's, one of the doyens of theoretical and computational chemistry, publication of 1000 papers and the 60th birthday celebrations of 27 theoretical and computational chemists. Given this unusual coincidence, nearly all the leading names in contemporary theoretical and computational chemistry, including Professor Rudolph Marcus (Nobel Laureate, 1992) have agreed to give invited talks at the conference. As you can see from the enclosed flier, these 73 invited speakers represent everything of what is considered "computational chemistry" today. As a part of the conference, we are seeking contributions for both oral and poster presentations. We would appreciate, if you could pass on this message to all the people interested in this event. Thanks in advance, Kind Regards, TACC-2004 Organizers Theory and Applications of Computational Chemistry, Center for Superfunctional Materials, Department of Chemistry, Pohang University of Science and Technology, San 31, Hyojadong, Namgu, Pohang 790-784, Korea. Fax: +82-54-279-8137 (or -3399) e-mail: tacc@postech.ac.kr WEB: http://www.postech.ac.kr/chem/tacc ----------------- Conference Flier at: http://csm.postech.ac.kr/tacc_flier.pdf From chemistry-request@server.ccl.net Sat May 17 01:55:18 2003 Received: from hkusua.hku.hk ([147.8.2.91]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h4H5tHJ30985 for ; Sat, 17 May 2003 01:55:17 -0400 Received: from hkusua.hku.hk (localhost [127.0.0.1]) by hkusua.hku.hk (8.12.8p1/8.12.8/check_local5.4) with ESMTP id h4H5uqsr010396 for ; Sat, 17 May 2003 13:56:53 +0800 (HKT) X-Spam-Filter: check_local@hkusua.hku.hk by digitalanswers.org Received: from localhost (h9807907@localhost) by hkusua.hku.hk (8.12.8p1/8.12.8/Submit) with ESMTP id h4H5uqan010389 for ; Sat, 17 May 2003 13:56:52 +0800 (HKT) Date: Sat, 17 May 2003 13:56:51 +0800 (HKT) From: Wong Lai Ho X-Sender: h9807907@hkusua To: CHEMISTRY@ccl.net Subject: Error for experimental determination of gibbs free energy Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-MailScanner: 0 Dear cclers, Thanks for Dr. Smith, Dr. Ma and Dr. Wood suggested method to determine error propagation for the gibbs free energy. I also go over a few databases these days, included: "thermochemical data and structures of organic compound", "Journal of physical and chemical reference data", "thermodynamics of organic compound in the gas state", "chemical properties handbook". These are the often quoted databases in most journal I read, however, none of them tabulated the error for the gibbs free energy. May I ask cclers to give me some comments, either on the type of database reference or on the reason for absence of this information? Thanks in advance. Yours Sincerely, Larry From chemistry-request@server.ccl.net Fri May 16 17:47:19 2003 Received: from web11708.mail.yahoo.com ([216.136.172.74]) by server.ccl.net (8.11.6/8.11.0) with SMTP id h4GLlIJ27140 for ; Fri, 16 May 2003 17:47:18 -0400 Message-ID: <20030516214717.19878.qmail@web11708.mail.yahoo.com> Received: from [200.74.140.230] by web11708.mail.yahoo.com via HTTP; Fri, 16 May 2003 16:47:17 CDT Date: Fri, 16 May 2003 16:47:17 -0500 (CDT) From: =?iso-8859-1?q?Constanza=20Cardenas?= Subject: Summary: 2GB Scratch file limit in G98 on Linux/i386 To: CHEMISTRY@ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Hi all, Thank you very much for your responses, and indeed the solution is in the manual. I didn't know about the limit because I was working on a silicon graphics before. As a summary the RWF files must be split into various files with a size limit of approximately 2GB with the command: %RWF=file1,1960MB,file2,1960MB, etc... Thanks to David, Michael, Elmar, Olivier, Anselm, Daniel, Ian, Krzysztof and Bryan Constanza. My original question was: > We are using G98 Rev A.11 compiled with gcc-2.96 > (linux/i386 2.4.18). However, the scratch files cannot > grow beyond a 2GB limit. Apparently, SEEK uses 32 bit > integers and this causes the file size limit. > > How have any of you overcome this scratch file size > limit? Here is a summary of the responses ------------------------------------------------------------------------------------------------------------------------------------------- Hi Constanza, You could try the %rwf command. i.e. %mem=2MW %rwf=/home/file1.rwf,2GB,/home/file2.rwf,2GB #HF/...... See if this works. Daniel ----------------------------------------------------------------------------------------------------------------------------------------- 1. Go to http://www.google.com 2. Enter "2GB Scratch file limit in G98 on Linux" into the text box 3. Hit 'I feel lucky' 4. Read the directions Hope that helps, Michael ------------------------------------------------------------------------ Hello Constanza, With Gaussian, this is not possible on LINUX i386 systems (as far as I know). You can use multiple files, described in the G98 Manual , section: link 0 commands E.g.: %scr=file1,1800MB,file2,1800MB Such a line is limited to a specific length, I guess about 80 characters... You'll find much mails with this topic in the CCL archive. Even G03 doesn't overcome the 2Gb/file limitation, but the lines may be longer :-( Hope that helps Bye Elmar ---------------------------------------------------------------------------- Hello, to overcome this problem you need to specifie that your temp files are splitted in several ones smaller than 2GB. Here is a g98 input where the temp files are splitted in 3 files of 1950MB named f1; f2 and f3: -------- %chk=yourch %rwf=f1,1950MB,f2,1950MB,f3,1950MB # your G98 input name of the Job Charge Mult. .... .... It should run. Hasta Luego Best regards ------------------ Dr Olivier Maresca ----------------------------------------------------------------------------------------------------- Hi Constanza, split your rwf files as described in the Gaussian manual. In A.11 the line size was extended to 512 (?) characters, so you can easily use several scratch files. We successfully applied this technique for up to eight separate rwf files with 240 MW. Note, that those files are kept by default after the calculation's completion. You may specify %nosave (see the manual !!) to delete all (temporary) files stated in the input > from the first to the %nosave line. Good (keeps chk file): %rwf=... %nosave %chk=... Bad (also deletes chk file): %rwf=... %chk=... %nosave However, have a look into the manual, it's all described in there. I hope, this helps. Anselm ---------------------------------------------------------------------------------- Page 18 of the Gaussian manual tells you what to do. You need to save the .rwf files in temporary storage with a statement like %rwf=a,1960mb,b,1960mb,c,1960mb, etc. you can go out to g,1960mb, which will give you nearly 16gbytes. For some reason it doesn't work too well if you stretch each file to the full 200mb. This was discussed on the CCL some time ago, but I can't remember when. "Close, David M." ----------------------------------------------------------------- I came accross this a few weeks back. In the route section you can insert information that tells gaussian to split the rwf scratch file into smaller sizes. I.e. %rwf=a.rwf,200MW,b.rwf,200MW,c.rwf,200MW etc. This will split the rwf file into three files each of 200MW size or 200*8000 approx.bytes. I have found that you can create upto 7 files in this way. I have read somewhere that you can create 8 but on doing so I have found that gaussian starts to misbehave. I hope this helps. Ian Hovell - Ph.D. --------------------------------------------------------------------- Hi, I had the same problme some time ago. You should put into input file a line like this: %rwf=/???/short_file_name, 1990MB, /???/short_file_name,1990MB, /???/short_file_name, -1 where: ??? - path to your scratch directory short_file_name - any filename; if it is short you can write more All must be in one line. Have a nice day, Krzysztof --------------------------------------------------------------------------------- You can break up the file into multiple 2GB pieces, up to a maximum of 16MB. For example, %Rwf=/tmp/g1,2000MB,/tmp/g2,2000MB, ..., /tmp/g8,-1 Note that a specification of 2GB is a bit too large and will not work, thus the 2000MB. Bryan ------------------------------------------------------------------ _________________________________________________________ Do You Yahoo!? Información de Estados Unidos y América Latina, en Yahoo! Noticias. Visítanos en http://noticias.espanol.yahoo.com