From chemistry-request@server.ccl.net Mon May 20 02:55:24 2002 Received: from cuces.unisi.it ([193.205.4.2]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g4K6tN124120 for ; Mon, 20 May 2002 02:55:23 -0400 Received: from CONVERSION-DAEMON.unisi.it by unisi.it (PMDF V6.0-24 #43309) id <01KHY14AWPLS004RXA@unisi.it> for chemistry@ccl.net; Mon, 20 May 2002 08:55:22 +0100 (MET) Received: from unisi.it (ccmaol3.chim.unisi.it [192.167.123.208]) by unisi.it (PMDF V6.0-24 #43309) with ESMTPA id <01KHY14A2E0U004QTG@unisi.it>; Mon, 20 May 2002 08:55:21 +0100 (MET) Date: Mon, 20 May 2002 08:55:31 +0200 From: "Nicolas Ferre'" Subject: Re: CCL:Re:g98 Symmetry Sender: ferre@unisi.it To: Roma Oakes Cc: chemistry@ccl.net Message-id: <3CE89DE3.E773E26F@unisi.it> Organization: Universita` di Siena MIME-version: 1.0 X-Mailer: Mozilla 4.61i [en_US] (X11; I; AIX 4.3) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7BIT X-Accept-Language: fr, en References: Hi Roma, One or two years ago, there was already a discussion on CCL about this problem. Actually G98 cannot deal with "increasing" symmetry(C2 -> D2 in your case), due to memory problems, i.e. when the symmetry becomes higher, you need more space to save some useful informations than what is allocated at the start of your calculation (lower symmetry). A quick fix is possible (link 202) if you have the source code ... Nicolas Roma Oakes wrote: > > 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 > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net -- ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Nicolas FERRE' (PhD) phone/fax : +39-0577-234278 Dipartimento di Chimica Universita` di Siena mailto:ferre@unisi.it via Aldo Moro 53100 SIENA (Italia) http://ccmaol1.chim.unisi.it/ ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~