From chemistry-request#* at *#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: at :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 ":at:" 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