From chemistry-request@server.ccl.net Sun Oct 21 06:07:13 2001 Received: from eserver.boulderlake.com.tw ([61.16.17.76]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id f9LA7CB31808 for ; Sun, 21 Oct 2001 06:07:12 -0400 Received: from Mail.ee (PPPa30-nas3rack6017.dialinx.net [65.44.224.30]) by eserver.boulderlake.com.tw (8.9.3/8.9.2) with SMTP id SAA29716; Sun, 21 Oct 2001 18:07:32 +0800 From: xiiuh@mail.md Message-ID: <0000375073ae$00005fae$000044fb@Mail.ee> To: Subject: Get Rid of those Paper Piles!! Date: Sat, 20 Oct 2001 05:01:07 -0500 MIME-Version: 1.0 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable X-Priority: 3 X-MSMail-Priority: Normal
ADS FILE FINDER Document= Management and Imaging Software

for home & small business use. It lets you convert important documents int= o

digital images, index each one for easy access and file them on the hard d= isk

of your computer and/or CD Rom.

The software is a windows appli= cation and extremely user friendly.

It accepts digital cameras, scanners, CD Rom, disk, or computer files as i= nput sources.

Benefits Include:

Organization !!! No More Paper Clutter or Misplaced Documents.

Instant Access to Years of Tax, Insurance and Warranty Receipts.

Serial Numbers & Proof of Ownership Should Theft or Disaster Occur.
Secure environment for your irreplaceable family photos.

Great way to organize all those favorite recipes.

ORDER TODAY!

Please visit our web site for system requirements and additional features!= CL= ICK HERE

Don't Delay. This Is A Limited Time Offer At This Amazing Low Price! Reg.= $99.95 now only $79.95

We apologize for any email you may have inadvertently received

Please CLICK HERE to be remov= ed from future mailings.

From chemistry-request@server.ccl.net Sun Oct 21 04:16:10 2001 Received: from mail.tsinghua.edu.cn ([166.111.8.18]) by server.ccl.net (8.11.6/8.11.0) with SMTP id f9L8G8B25102 for ; Sun, 21 Oct 2001 04:16:09 -0400 Message-Id: <200110210816.f9L8G8B25102@server.ccl.net> Received: (qmail 5078 invoked by alias); 21 Oct 2001 16:13:48 +0800 Received: from unknown (HELO denny) (166.111.27.50) by mail.tsinghua.edu.cn with SMTP; 21 Oct 2001 16:13:48 +0800 Date: Sun, 21 Oct 2001 16:16:6 +0800 From: Denny To: "chemistry@ccl.net" CC: "pc-help@gaussian.com" Subject: density functional "PBE" X-mailer: FoxMail 3.0 beta 1 [cn] Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Hi every friend, Does someone know how to use "PBE" function of Density Functional Theory with Gausian 98 A7 for linux? In the programmer's reference book we can find IOP(5/42=100 or 1000) point to PBE functional--Perdew,Burke and Ernzerhof. Moreover G98 A7 can support the keyword "PBEPBE". However if we use it g98 can't go on and report that "PBE functional can't be available". I know g98 A10/11 now can support PBE function. But I want to know if we can think a method to use PBE function in Gaussian 98 A7? Is PBE function really realized in A7? Thanks a lot! Best Regards, Denny Chen **************************** * Denny Chen * * Center for Astrophysics * * Tsinghua University * * Beijing, P.R.China * * 8610-62792126(phone) * * 8610-62792125(fax) * **************************** Email:dilys98@mails.tsinghua.edu.cn From chemistry-request@server.ccl.net Sun Oct 21 03:59:13 2001 Received: from mail.tsinghua.edu.cn ([166.111.8.18]) by server.ccl.net (8.11.6/8.11.0) with SMTP id f9L7x7B24684 for ; Sun, 21 Oct 2001 03:59:08 -0400 Message-Id: <200110210759.f9L7x7B24684@server.ccl.net> Received: (qmail 1011 invoked by alias); 21 Oct 2001 15:58:23 +0800 Received: from unknown (HELO denny) (166.111.27.50) by mail.tsinghua.edu.cn with SMTP; 21 Oct 2001 15:58:23 +0800 Date: Sun, 21 Oct 2001 16:0:40 +0800 From: Denny To: "chemistry@ccl.net" CC: "tt-ccl@kky.ttu.ee" , "Michael.J.Zehe@grc.nasa.gov" Subject: summary: 2GB file problem X-mailer: FoxMail 3.0 beta 1 [cn] Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Hi everyone here, I must thanks everyone who have answered my question. Here I summary it with my question. I think in my calculation, in fact the computation did't hit 16GB because what I calculate is LaF on QCISD(T)/aug-cc-pvqz+7s6p5d4f2g, the rwf file can't be up to 16GB because I even successfully calculated larger system LaCl. I think the cause is: if I split rwf file into many small files, G98 A7 can't manage it efficiently. When it is down, I can find there is some files which are written several hours ago, and G98 can't know it can be utilize again. does any one know how to let linux support 2GB file or even larger? It is G98 A7 can't support 2GB file or the operating system? For my G98 A7 it even can't use "%Rwf=2GB". The larger file it support is only a little bigger than 250MW. Best Regards, Denny Chen **************************** * Denny Chen * * Center for Astrophysics * * Tsinghua University * * Beijing, P.R.China * * 8610-62792126(phone) * * 8610-62792125(fax) * **************************** Email:dilys98@mails.tsinghua.edu.cn ******************************************************************************** From: gaussian.com!fox@gaussian.com (Doug Fox) Dr. Chen, The maximum is 8 files corresponding to 16GB or 2GW which is the maximum word address using 32 bits. We have increased this limit with Rev. A.11 to 500 characters so that you could specify paths to these files but it does not increase the number of files you can specify. This may be one of those calculations which cannot be done on a Linux system with G98. ********************************************************************************* > From Michael.J.Zehe@grc.nasa.gov> Denny, you probably thought of this, but my G98 allows me to use '2GB' instead of '250MW' Mike ********************************************************************************* From: uccatvm Hi Denny, > because of the famous 2GB problem, I split .rwf file into many files which are smaller than 2GB. But if I mant to split it > into more files, the "%Rwf=..." line will be too long and g98 will ignore the extra words. How I can get more disk > amount(10*250MW) since I can't finish this calculation because the Rwf file here need more than 10*250MW? > I don't think there is an easy way around this for revision A7. One solution is to obtain the latest revision, A11, which supports link 0 commands (% lines) of up to 500 characters (see www.gaussian.com). Best wishes, Tanja -- ===================================================================== Tanja van Mourik Royal Society University Research Fellow Chemistry Department University College London phone: +44 (0)20-7679-4663 20 Gordon Street e-mail: work: T.vanMourik@ucl.ac.uk London WC1H 0AJ, UK home: tanja@netcomuk.co.uk *************************************************************************************** From: Toomas Tamm Dear Denny, I think you will hit the 16GB limit before you run out of line length. This was discussed on CCL last time. It was hypothesized (sp?) that the 16GB limit comes from 31-bit counting of 8-byte "words" and can not be overcome on 32-bit machines without re-engineering the internals of Gaussian. Please let me know if I was wrong, -- Toomas Tamm e-mail: tt-ccl@kky.ttu.ee Inorganic and General Chemistry voice: INT+372-620-2810 Tallinn Technical University fax: INT+372-620-2796 Ehitajate tee 5, EE-19086 Tallinn, Estonia http://www.kk.ttu.ee/toomas/ ******************************************************************************* My question is: > Hi CCListers, > > I use Gaussian 98 A7 for linux version Redhat 7.0. I am doing a calculation, the input file is: > > %Mem=1800MB > %Rwf=a,250MW,b,250MW,c,250MW,d,250MW,e,250MW,f,250MW,g,250MW,h,250MW,i,250MW,j,-1 > %Nosave > %Chk=qtscanf > #T QCISD(T,MaxCyc=5000)/Gen scf(Vshift=100,MaxCycle=2047,symm) Pseudo=Read > # guess=alter Tran=Direct scan Test > > because of the famous 2GB problem, I split .rwf file into many files which are smaller than 2GB. But if I mant to split it > into more files, the "%Rwf=..." line will be too long and g98 will ignore the extra words. How I can get more disk > amount(10*250MW) since I can't finish this calculation because the Rwf file here need more than 10*250MW? > > Any good advice will be appreciated!