From chemistry-request@server.ccl.net Sun May 19 04:27:35 2002 Received: from mail.kemi.dtu.dk (IDENT:root@[130.225.67.150]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g4J8RY130035 for ; Sun, 19 May 2002 04:27:35 -0400 Received: from ouabain.ok.dtu.dk (tr4.ok.dtu.dk [192.38.70.74]) by mail.kemi.dtu.dk (8.11.6/8.11.4) with ESMTP id g4J8RQJ29884; Sun, 19 May 2002 10:27:32 +0200 Received: from malcolm by ouabain.ok.dtu.dk with local (Exim 3.12 #1 (Debian)) id 179M2G-0002jG-00; Sun, 19 May 2002 10:27:24 +0200 Date: Sun, 19 May 2002 10:27:24 +0200 To: chemistry@ccl.net Cc: Matt Zwier Subject: Re: CCL:G98: 64-bit file pointers on ia32 architectures Message-ID: <20020519102724.A10459@tr4.ok.dtu.dk> Mail-Followup-To: chemistry@ccl.net, Matt Zwier References: <3CE4F01B.19471.1D1F8816@localhost> Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Disposition: inline User-Agent: Mutt/1.2.5i In-Reply-To: <3CE4F01B.19471.1D1F8816@localhost>; from matthew.zwier@hope.edu on Fri, May 17, 2002 at 11:57:15AM -0400 From: Malcolm Gillies On Fri, May 17, 2002 at 11:57:15AM -0400, Matt Zwier wrote: > Earlier in the week we ran into the infamous 2GB file limit with G98 > on Linux (i686). I've searched the G98 site and the CCL archive, > and while it's clear that the kernel and libc both support 64-bit file > positions, it's much less clear how to get G98 to use them. Does > this mean writing a replacement FORTRAN IO library? Or does it > just mean setting some compile-time flag and rebuilding G98? Has > anybody conquered this problem? Is there *any* way other than > just splitting our rwf files, something that hasn't worked too well for > us? It is possible to modify the G98 makefile so it will compile using the Linux Large File Support on Intel x86 architecture 32-bit machines. I have successfully done this using the Intel Fortran Compiler, following the advice of Nakata Maho who has looked into this quite extensively. This circumvents the 2GB file limit (assuming you are using a recent Linux kernel and C library) giving you a 16GB scratch file limit instead. Compilation in full 64-bit mode gets around this limit too, but apparently results in an extreme drop in performance on x86 processors, which cannot deal with 64-bit integers very efficiently. You could try contacing Nakata Maho directly, but he is keen not to upset Gaussian Inc. who apparently don't like this kind of information to circulate too freely. cheers, Malcolm -- Malcolm Gillies Post-doctoral researcher Organic Chemistry, Dept Chemistry, Technical University of Denmark From chemistry-request@server.ccl.net Sun May 19 10:41:25 2002 Received: from signoret.bol.com.br ([200.221.24.30]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g4JEfO100544 for ; Sun, 19 May 2002 10:41:24 -0400 Received: from bol.com.br (200.221.24.77) by signoret.bol.com.br (5.1.071) id 3CE1A15D00101425 for chemistry@ccl.net; Sun, 19 May 2002 11:40:53 -0300 Date: Sun, 19 May 2002 11:40:53 -0300 Message-Id: Subject: Gaussian98_CI_matrix of dipoles MIME-Version: 1.0 Content-Type: text/plain;charset="iso-8859-1" From: "diracfock" To: chemistry@ccl.net X-XaM3-API-Version: 2.4.3.4.4 X-SenderIP: 150.161.40.230 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id g4JEfP100545 Greetings. When i do CI calculations using the Gaussian98 program this program it just prints the moments of transitions of among the states, but it doesn't supply the dipoles moments of each state. Somebody could explain to me as obtaning, using the Gaussian98 program, the dipoles moments of all the CI- states (I need the complet dipole´s matrix). I am very thankful to who can help me. Respctfully, Wagner (diracfock@bol.com.br) __________________________________________________________________________ Quer ter seu próprio endereço na Internet? Garanta já o seu e ainda ganhe cinco e-mails personalizados. DomíniosBOL - http://dominios.bol.com.br From chemistry-request@server.ccl.net Sun May 19 10:47:28 2002 Received: from igor.urz.unibas.ch ([131.152.1.3]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g4JElR100652 for ; Sun, 19 May 2002 10:47:28 -0400 Received: from unibas.ch (filou.chemie.unibas.ch [131.152.112.19]) by igor.urz.unibas.ch (PMDF V6.1-1 #40761) with ESMTP id <0GWD00IS0530BK@igor.urz.unibas.ch> for chemistry@ccl.net; Sun, 19 May 2002 16:47:24 +0200 (MET DST) Date: Sun, 19 May 2002 16:47:40 +0200 From: Stanislav Ivan Subject: restart G3 calc. To: chemistry@ccl.net Message-id: <3CE7BB0C.948E3B47@unibas.ch> MIME-version: 1.0 X-Mailer: Mozilla 4.75 [en] (WinNT; U) Content-type: text/plain; charset=iso-8859-1 Content-transfer-encoding: 8BIT X-Accept-Language: en Dear CCL'ers, I am trying to restart partially-completed G3 calculation from its checkpoint file. But the keyword ' restart ' doesn't work. Does anybody have an idea ? Thank you in advance. Stan -- Stanislav Ivan Institut für Organische Chemie St. Johanns Ring 19 4056 Basel Switzerland Tel.: (+41) (61) 267 11 44 E-mail: stanislav.ivan@unibas.ch From chemistry-request@server.ccl.net Sun May 19 14:29:12 2002 Received: from brass.metals.hope.edu ([198.110.98.36]) by server.ccl.net (8.11.6/8.11.0) with SMTP id g4JITC103402 for ; Sun, 19 May 2002 14:29:12 -0400 Received: from hope.edu ([198.110.98.17]) by brass.metals.hope.edu (NAVGW 2.5.1.13) with SMTP id M2002051914280822724 for ; Sun, 19 May 2002 14:28:08 -0400 Received: from mrpink [198.110.99.151] (matthew.zwier@hope.edu) by hope.edu; Sun, 19 May 2002 14:28:25 -0400 X-WM-Posted-At: hope.edu; Sun, 19 May 02 14:28:25 -0400 From: "Matt Zwier" To: CHEMISTRY@ccl.net Date: Sun, 19 May 2002 14:29:11 -0400 MIME-Version: 1.0 Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Subject: G98: 64-bit file pointers on ia32 Reply-to: matthew.zwier@hope.edu Message-ID: <3CE7B6B7.2276.4B9894B@localhost> Priority: normal X-mailer: Pegasus Mail for Win32 (v3.12c) Thank you, everyone who has responded or will yet respond. I am looking into some of the options now, and will summarize soon. Matt Zwier -- Matthew Zwier (matthew.zwier@hope.edu) Department of Chemistry Undergraduate Researcher Hope College, Holland, MI From chemistry-request@server.ccl.net Sun May 19 15:34:51 2002 Received: from c2bapps9 ([193.113.154.18]) by server.ccl.net (8.11.6/8.11.0) with SMTP id g4JJYo104334 for ; Sun, 19 May 2002 15:34:51 -0400 Received: from patriot (actually host host213-122-164-99.in-addr.btopenworld.com) by c2bapps9 with SMTP-CUST (XT-PP); Sun, 19 May 2002 20:34:42 +0100 From: "Roma Oakes" To: "ccl" Subject: Re:g98 Symmetry Date: Sun, 19 May 2002 20:33:41 +0100 Message-ID: MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook IMO, Build 9.0.2416 (9.0.2911.0) Importance: Normal X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2600.0000 Dear All thanks to all who responded to my question about symmetry in G98. I have been sent a few files, some with C2 symmetry and one with D2, I'll be trying them all, but they have certainly helped a lot. Mind you, one of the jobs (that had started with C2 symmetry) had been going along very well when it crashed with; (I had used iop(2/17=1, 2/16=3) Leave Link 103 at Sun May 19 17:48:29 2002, MaxMem= 73400320 cpu: 51.0 (Enter C:\G98W\l202.exe) Stoichiometry C36H46N4 Framework group D2[C2'(N.N),C2"(NH.HN),X(C36H44)] Deg. of freedom 63 Full point group D2 NOp 4 Omega: Change in point group or standard orientation. Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Operation on file out of range. FileIO: IOper= 1 IFilNo(1)= -579 Len= 172 IPos= 0 Q= 56304400 (a lot of stuff about dumping files) Number 0 Base 20480 End 66048 End1 66048 Wr Pntr 20480 Rd Pntr 20480 Error termination in NtrErr: NtrErr Called from FileIO. I've restarted it but don't really know what the error means Regards Roma