From chemistry-request@server.ccl.net Wed Jun 7 09:28:59 2000 Received: from macbeth.if.usp.br ([143.107.133.1]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA02901 for ; Wed, 7 Jun 2000 09:27:50 -0400 Received: from localhost (rivelino@localhost) by macbeth.if.usp.br (8.9.3/8.9.3) with SMTP id KAA18368 for ; Wed, 7 Jun 2000 10:20:38 -0300 (EST) Date: Wed, 7 Jun 2000 10:20:38 -0300 (EST) From: Roberto Rivelino de Melo Moreno Reply-To: Roberto Rivelino de Melo Moreno To: chemistry@server.ccl.net Subject: Conformational equilibria Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL users, Can anyone point me to experimental references about conformational equilibria of Furfural (2-Furancarboxaldehyde) in chloroform and water? Thank you. Best regards, ========================================================================= Roberto Rivelino, DSc Student in Molecular Physics Physics Institute - University of Sao Paulo - P.O. Box 66318 Sao Paulo, Brazil. Tel: +55 11 818 6988, Fax: +55 11 818 6831 E-mail: rivelino@macbeth.if.usp.br ========================================================================= From chemistry-request@server.ccl.net Wed Jun 7 09:13:46 2000 Received: from mailer.pco.cu (qmailr@[169.158.50.6]) by server.ccl.net (8.8.7/8.8.7) with SMTP id JAA02823 for ; Wed, 7 Jun 2000 09:13:41 -0400 Received: (qmail 7099 invoked by uid 10); 7 Jun 2000 09:08:59 -0400 Received: from cqf.pco.cu ([10.1.10.26]) by localhost.localdomain (8.9.3/8.9.3) with ESMTP id IAA17905 for ; Wed, 7 Jun 2000 08:11:27 -0400 Message-ID: <393E3B30.B925F4C9@cqf.pco.cu> Date: Wed, 07 Jun 2000 08:08:16 -0400 From: Taimirys Mamposo X-Mailer: Mozilla 4.51 [en] (Win95; I) X-Accept-Language: en MIME-Version: 1.0 To: "chemistry@server.ccl.net" Subject: Expasy Promod by e-mail Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear all: I would higly appreciate if someone could tell me if there is any way to submit my sequences for homology modeling by e-mail to the Promod server on Expasy. Any other sugestions about other homology servers will be warfully welcome. Best Regads, Juan Alexander Padron Garcia Molecular Modeling Lab. Pharmaceutical Chemistry Center La Havana, Cuba From chemistry-request@server.ccl.net Wed Jun 7 18:29:35 2000 Received: from sina.com ([202.106.187.156]) by server.ccl.net (8.8.7/8.8.7) with SMTP id SAA06128 for ; Wed, 7 Jun 2000 18:29:34 -0400 Received: (qmail 29247 invoked from network); 7 Jun 2000 22:26:59 -0000 Received: from unknown (HELO cgliu) (202.111.2.100) by 202.106.187.156 with SMTP; 7 Jun 2000 22:26:59 -0000 Message-ID: <001701bfd0cf$97580900$64026fca@nju.edu.cn> From: "Chungen Liu" To: Subject: The disk constrain in Gaussian98? Date: Thu, 8 Jun 2000 06:27:38 +0800 MIME-Version: 1.0 Content-Type: text/plain; charset="gb2312" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.00.2014.211 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2014.211 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from base64 to 8bit by server.ccl.net id SAA06129 Dear cclers: I am confused by the following problem i encountered during a G3 computation using G98. Discription of the computor: CPU PII 350/256M/6.4G+20G Linux 6.1 Gaussan98 A.7 The input file is %mem=20000000 %chk=c6h6 #p g3 maxdisk=5gb geom=check test 0,1 c c 1 r1 c 2 r1 1 120.0 c 3 r1 2 120.0 1 0.0 c 4 r1 3 120.0 2 0.0 c 5 r1 4 120.0 3 0.0 h 1 r2 2 120.0 3 180.0 h 2 r2 3 120.0 4 180.0 h 3 r2 4 120.0 5 180.0 h 4 r2 5 120.0 6 180.0 h 5 r2 6 120.0 1 180.0 h 6 r2 1 120.0 2 180.0 r1=1.4 r2=1.0 The computation stop near the end of step 7. the error message looks like: > Leave Link 801 at Wed Jun 7 09:45:00 2000, MaxMem= 20000000 cpu: 0.1 >(Enter /home/gauss98/g98/l906.exe) > FulOut=F Deriv=F AODrv=F > MMem= 7 MDisk= 21 MDiskD= 21 > W3Min= 2119320 MinDsk= 2845658 NBas6D= 348 > NBas2D= 61464 NTT= 60726 LenExt= 17878965 > MDV= 19878965 MDiskM= 256 NBas2p= 16956 > Disk-based method using OVN memory for 21 occupieds at a time. > Estimated scratch disk usage= 276034065 words. > IMap= 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 > IMap= 21 > Actual scratch disk usage= 275659983 words. >Erroneous write during file extend. write 159743 instead of 4096 >Probably out of disk space. The scratched rwf file is only about 2148M, which is far less than the size of the partition. Any one can help me to solve this problem? Best regards From chemistry-request@server.ccl.net Thu Jun 8 09:53:26 2000 Received: from ccshst04.cs.uoguelph.ca (ccshst04.cs.uoguelph.ca [131.104.96.17]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA10795 for ; Thu, 8 Jun 2000 09:53:26 -0400 Received: from ccshst01 (ccshst01.cs.uoguelph.ca [131.104.96.81]) by ccshst04.cs.uoguelph.ca (8.9.3/8.9.3) with SMTP id JAA13974; Thu, 8 Jun 2000 09:52:59 -0400 (EDT) Date: Thu, 8 Jun 2000 09:52:59 -0400 (EDT) From: WeiQuan Tian X-Sender: wtian@ccshst01 To: Chungen Liu cc: chemistry@ccl.net Subject: Re: CCL:The disk constrain in Gaussian98? In-Reply-To: <001701bfd0cf$97580900$64026fca@nju.edu.cn> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Mr. Liu: The largest rwf file size is about 2.1GB, so you might want to split the rwf file into several ones. Hope useful. Wei Quan Tian On Thu, 8 Jun 2000, Chungen Liu wrote: > Dear cclers: > > I am confused by the following problem i encountered during a G3 computation using G98. > > Discription of the computor: > > CPU PII 350/256M/6.4G+20G > Linux 6.1 > Gaussan98 A.7 > > The input file is > %mem=20000000 > %chk=c6h6 > #p g3 maxdisk=5gb geom=check > > test > > 0,1 > c > c 1 r1 > c 2 r1 1 120.0 > c 3 r1 2 120.0 1 0.0 > c 4 r1 3 120.0 2 0.0 > c 5 r1 4 120.0 3 0.0 > h 1 r2 2 120.0 3 180.0 > h 2 r2 3 120.0 4 180.0 > h 3 r2 4 120.0 5 180.0 > h 4 r2 5 120.0 6 180.0 > h 5 r2 6 120.0 1 180.0 > h 6 r2 1 120.0 2 180.0 > > r1=1.4 > r2=1.0 > > > The computation stop near the end of step 7. the error message looks like: > > > Leave Link 801 at Wed Jun 7 09:45:00 2000, MaxMem= 20000000 cpu: 0.1 > >(Enter /home/gauss98/g98/l906.exe) > > FulOut=F Deriv=F AODrv=F > > MMem= 7 MDisk= 21 MDiskD= 21 > > W3Min= 2119320 MinDsk= 2845658 NBas6D= 348 > > NBas2D= 61464 NTT= 60726 LenExt= 17878965 > > MDV= 19878965 MDiskM= 256 NBas2p= 16956 > > Disk-based method using OVN memory for 21 occupieds at a time. > > Estimated scratch disk usage= 276034065 words. > > IMap= 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 > > IMap= 21 > > Actual scratch disk usage= 275659983 words. > >Erroneous write during file extend. write 159743 instead of 4096 > >Probably out of disk space. > > The scratched rwf file is only about 2148M, which is far less than the size of the partition. > > Any one can help me to solve this problem? > > Best regards > > > > > > -= 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 > > > > > From chemistry-request@server.ccl.net Thu Jun 8 12:05:04 2000 Received: from gwdu42.gwdg.de (root@gwdu42.gwdg.de [134.76.10.26]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA11491 for ; Thu, 8 Jun 2000 12:05:04 -0400 Received: from gwdu20.gwdg.de ([134.76.98.2] ident=awittko) by gwdu42.gwdg.de with smtp (Exim 3.12 #1) id 1304nZ-0005oW-00; Thu, 08 Jun 2000 18:04:50 +0200 Received: from localhost by gwdu20.gwdg.de (5.65v4.0/1.1.10.5/11Feb98-0154PM) id AA30225; Thu, 8 Jun 2000 18:04:48 +0200 Date: Thu, 8 Jun 2000 18:04:48 +0200 (MET DST) From: Alexander Wittkopp To: WeiQuan Tian Cc: Chungen Liu , chemistry@ccl.net Subject: Re: CCL:The disk constrain in Gaussian98? In-Reply-To: Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Thu, 8 Jun 2000, WeiQuan Tian wrote: > > Mr. Liu: > > The largest rwf file size is about 2.1GB, so you might want to split > the rwf file into several ones. > This is only true for 32 bit systems, lihe Linux etc. More sophisticated 64 bit OS allow much bigger files like True64 (16 TB!), Solaris (1 TB). Gaussian seems to be able to handle huge rwf. We ran jobs with rw files of about 8GB. Cheers, Alexander ******************************************************************************* ("`-/")_.-'"``-._ Alexander Wittkopp (. . `) -._ )-;-,_() Institut fuer Organische Chemie (v_,)' _ )`-.\ ``- Georg-August Universitaet _;- _,-_/ / ((,' Tammannstrasse 2 ((,.-' ((,/ 37077 Goettingen Email: awittko@gwdg.de URL: http://www.gwdg.de/~awittko Germany Phone: +49-(0)551-393290 Fax: +49-(0)551-399475 "eine ungerade Zahl, am besten prim hat immer guenstige Auswirkungen auf cache-trashing." T. Nau ******************************************************************************* From chemistry-request@server.ccl.net Thu Jun 8 13:23:07 2000 Received: from ccshst04.cs.uoguelph.ca (ccshst04.cs.uoguelph.ca [131.104.96.17]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA11807 for ; Thu, 8 Jun 2000 13:23:07 -0400 Received: from ccshst01 (ccshst01.cs.uoguelph.ca [131.104.96.81]) by ccshst04.cs.uoguelph.ca (8.9.3/8.9.3) with SMTP id NAA24102; Thu, 8 Jun 2000 13:22:33 -0400 (EDT) Date: Thu, 8 Jun 2000 13:22:32 -0400 (EDT) From: WeiQuan Tian X-Sender: wtian@ccshst01 To: Alexander Wittkopp cc: Chungen Liu , chemistry@ccl.net Subject: Re: CCL:The disk constrain in Gaussian98? In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Right, I even had 14GB rwf files in 64 bit computer. For Gaussian it might be able to use up to 16GB rwf file for 64 bit OS. Wei Quan On Thu, 8 Jun 2000, Alexander Wittkopp wrote: > On Thu, 8 Jun 2000, WeiQuan Tian wrote: > > > > > Mr. Liu: > > > > The largest rwf file size is about 2.1GB, so you might want to split > > the rwf file into several ones. > > > > This is only true for 32 bit systems, lihe Linux etc. More > sophisticated 64 bit OS allow much bigger files like True64 (16 TB!), > Solaris (1 TB). Gaussian seems to be able to handle huge rwf. We ran jobs > with rw files of about 8GB. > > Cheers, > Alexander > > ******************************************************************************* > ("`-/")_.-'"``-._ > Alexander Wittkopp (. . `) -._ )-;-,_() > Institut fuer Organische Chemie (v_,)' _ )`-.\ ``- > Georg-August Universitaet _;- _,-_/ / ((,' > Tammannstrasse 2 ((,.-' ((,/ > 37077 Goettingen Email: awittko@gwdg.de URL: http://www.gwdg.de/~awittko > Germany Phone: +49-(0)551-393290 Fax: +49-(0)551-399475 > > "eine ungerade Zahl, am besten prim hat immer guenstige Auswirkungen auf > cache-trashing." > T. Nau > ******************************************************************************* > > From chemistry-request@server.ccl.net Thu Jun 8 13:24:05 2000 Received: from amiga.chemie.uni-konstanz.de (root@amiga.chemie.uni-konstanz.de [134.34.112.7]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA11824 for ; Thu, 8 Jun 2000 13:24:04 -0400 Received: (from jochen@localhost) by amiga.chemie.uni-konstanz.de (8.9.3/8.9.3) id TAA29645; Thu, 8 Jun 2000 19:18:38 +0200 From: Jochen Buehler Message-ID: <14655.54638.460388.758127@amiga.chemie.uni-konstanz.de> Date: Thu, 8 Jun 2000 19:18:38 +0200 (CEST) To: Alexander Wittkopp Cc: WeiQuan Tian , Chungen Liu , chemistry@ccl.net Subject: CCL:The disk constrain in Gaussian98? In-Reply-To: References: X-Mailer: VM 6.72 under 21.1 (patch 10) "Capitol Reef" XEmacs Lucid Mime-Version: 1.0 (generated by tm-edit 1.5) Content-Type: multipart/mixed; boundary="Multipart_Thu_Jun__8_19:18:38_2000-1" Content-Transfer-Encoding: 7bit --Multipart_Thu_Jun__8_19:18:38_2000-1 Content-Type: text/plain; charset=US-ASCII Alexander Wittkopp writes: > On Thu, 8 Jun 2000, WeiQuan Tian wrote: > > Mr. Liu: > > > > The largest rwf file size is about 2.1GB, so you might want to split > > the rwf file into several ones. > > This is only true for 32 bit systems, lihe Linux etc. More > sophisticated 64 bit OS allow much bigger files like True64 (16 TB!), > Solaris (1 TB). Gaussian seems to be able to handle huge rwf. We ran jobs > with rw files of about 8GB. No. It is sometimes true for 32bit OSes but with Linux 2.4 on ia32 (and compatible architectures) you already get files within the terabyte range, as is possible on Linux/Alpha and Linux/Sparc64 since a long time. Best Regards, Jochen --Multipart_Thu_Jun__8_19:18:38_2000-1 Content-Type: text/plain; charset=US-ASCII Jochen Buehler, Dipl.-Chem EMail: jochen@amiga.chemie.uni-konstanz.de AG Prof. Dr. Daltrozzo buehler@chemie.uni-konstanz.de Fachbereich Chemie Phone: +49-7531-882094 Universitaet Konstanz Fax: +49-7531-883043 78457 Konstanz, Germany Private EMail: jochen.buehler@buecon.de --Multipart_Thu_Jun__8_19:18:38_2000-1-- From chemistry-request@server.ccl.net Thu Jun 8 13:24:26 2000 Received: from adsl-63-202-25-210.dsl.snfc21.pacbell.net (root@adsl-63-202-25-210.dsl.snfc21.pacbell.net [63.202.25.210]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA11836 for ; Thu, 8 Jun 2000 13:24:26 -0400 Received: from adsl-63-202-25-210.dsl.snfc21.pacbell.net (IDENT:dek@localhost.localdomain [127.0.0.1]) by adsl-63-202-25-210.dsl.snfc21.pacbell.net (8.9.3/8.8.7) with ESMTP id KAA27027; Thu, 8 Jun 2000 10:23:27 -0700 Message-Id: <200006081723.KAA27027@adsl-63-202-25-210.dsl.snfc21.pacbell.net> To: Alexander Wittkopp cc: WeiQuan Tian , Chungen Liu , chemistry@ccl.net, dek@adsl-63-202-25-210.dsl.snfc21.pacbell.net Subject: Re: CCL:The disk constrain in Gaussian98? In-Reply-To: Your message of "Thu, 08 Jun 2000 18:04:48 +0200." Date: Thu, 08 Jun 2000 10:23:27 -0700 From: David Konerding Alexander Wittkopp writes: >On Thu, 8 Jun 2000, WeiQuan Tian wrote: > >> >> Mr. Liu: >> >> The largest rwf file size is about 2.1GB, so you might want to split >> the rwf file into several ones. >> > > This is only true for 32 bit systems, lihe Linux etc. More >sophisticated 64 bit OS allow much bigger files like True64 (16 TB!), >Solaris (1 TB). Gaussian seems to be able to handle huge rwf. We ran jobs >with rw files of about 8GB. > A clarification- 32 bit systems can use 64 bit pointers for file structures. There are patches to the linux kernel and c library to do this, and I think Red Hat 6.2 includes these by default. Furthermore, Linux isn't just a 32 bit OS. On the Alpha or any other 64 bit platform Linux is a full 64 bit OS. So you can't claim it's a matter of sophistication, only a matter of standard implemented features. Dave From chemistry-request@server.ccl.net Thu Jun 8 06:56:13 2000 Received: from isis.u-strasbg.fr (isis.u-strasbg.fr [130.79.200.1]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id GAA10198 for ; Thu, 8 Jun 2000 06:56:13 -0400 Received: from josianef (josianef.u-strasbg.fr [130.79.96.215]) by isis.u-strasbg.fr (8.9.3/8.9.3) with SMTP id MAA09138 for ; Thu, 8 Jun 2000 12:56:02 +0200 (MET DST) Message-Id: <1.5.4.32.20000608105844.006e4bac@mailserver.u-strasbg.fr> X-Sender: schann@mailserver.u-strasbg.fr X-Mailer: Windows Eudora Light Version 1.5.4 (32) Mime-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Date: Thu, 08 Jun 2000 12:58:44 +0200 To: chemistry@ccl.net From: Stephan Schann Subject: docking programm Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id GAA10199 Can we find docking programm, free of charge, on the web??? Thanks for your help. stephan Stephan Schann LNPCV, Faculté de médecine 11, rue Humann 67000 Strasbourg France tél. 03.88.24.35.97 ((33) 388.24.35.97) fax. 03.88.24.14.72 ((33) 388.24.14.72) e-mail : stephan.schann@medecine.u-strasbg.fr From chemistry-request@server.ccl.net Thu Jun 8 04:36:09 2000 Received: from masa.ims.ac.jp (masa.ims.ac.jp [133.48.141.185]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id EAA08888 for ; Thu, 8 Jun 2000 04:36:08 -0400 Received: (from mito@localhost) by masa.ims.ac.jp (8.9.3/8.9.3/Debian/GNU) id RAA06307; Thu, 8 Jun 2000 17:45:47 +0900 Date: Thu, 8 Jun 2000 17:45:47 +0900 Message-Id: <200006080845.RAA06307@masa.ims.ac.jp> X-Authentication-Warning: masa.ims.ac.jp: mito set sender to mito@masa.ims.ac.jp using -f From: Masakatsu ITO To: chemistry@server.ccl.net Subject: any simpler codes of force field? Mime-Version: 1.0 (generated by tm-edit 7.106) Content-Type: text/plain; charset=US-ASCII Dear all, I am trying to integrate my C++ codes for generalized ensemble method into molecular force fields like AMBER. But I found that fortran codes in typical package programs are difficult to be extended and modified. I would highly appreciate if someone could point me to a simpler code basis of the force field that is designed as a collection of separate modules. Any hints or comments about the library and program are welcomed. Masakatsu Ito ,PhD Computer Center of Institute for Molecular Science E-mail mito@ims.ac.jp From chemistry-request@server.ccl.net Thu Jun 8 10:26:49 2000 Received: from yogi.pc1.uni-duesseldorf.de (yogi.pc1.uni-duesseldorf.de [134.99.152.44]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA11014 for ; Thu, 8 Jun 2000 10:26:49 -0400 Received: (from jochen@localhost) by yogi.pc1.uni-duesseldorf.de (8.9.3/8.9.3) id QAA09541; Thu, 8 Jun 2000 16:27:14 +0200 MIME-Version: 1.0 Content-Type: text/plain; charset=iso-8859-1 Message-ID: <14655.44353.166854.7962@yogi.pc1.uni-duesseldorf.de> Date: Thu, 8 Jun 2000 16:27:13 +0200 (CEST) From: Jochen Kuepper To: WeiQuan Tian Cc: Chungen Liu , chemistry@ccl.net Subject: CCL:The disk constrain in Gaussian98? In-Reply-To: References: <001701bfd0cf$97580900$64026fca@nju.edu.cn> X-Mailer: VM 6.72 under 21.1 (patch 9) "Canyonlands" XEmacs Lucid Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id KAA11016 WeiQuan Tian writes: > The largest rwf file size is about 2.1GB, so you might want to split > the rwf file into several ones. Well, that's actually a ext2 filesystem limitation on 32 bit machines. IIRC there was a discussion on the Linux large-fiel patches on this list; for sure you'll find it in the linux-kernel list archives. I don't know the current status, but I gues it is stable by now. Jochen -- Heinrich-Heine-Universität, Institut für Physikalische Chemie I Universitätsstr. 1, Geb. 26.43 Raum 02.29 40225 Düsseldorf, Germany phone ++49-211-8113681 http://www.Jochen-Kuepper.de fax ++49-211-8115195 From chemistry-request@server.ccl.net Thu Jun 8 01:34:49 2000 Received: from lrz.uni-muenchen.de (root@lsanca1-ar99-078-042.biz.dsl.gtei.net [4.3.78.42]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id BAA08020 for ; Thu, 8 Jun 2000 01:34:48 -0400 Received: from localhost (eugene.leitl@localhost) by lrz.uni-muenchen.de (8.8.8/8.8.8) with ESMTP id WAA23211; Wed, 7 Jun 2000 22:31:22 -0700 Date: Wed, 7 Jun 2000 22:31:22 -0700 (PDT) From: "eugene.leitl" To: Chungen Liu cc: chemistry@ccl.net Subject: Re: CCL:The disk constrain in Gaussian98? In-Reply-To: <001701bfd0cf$97580900$64026fca@nju.edu.cn> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Thu, 8 Jun 2000, Chungen Liu wrote: > Dear cclers: > > The scratched rwf file is only about 2148M, which is far less than the size of the partition. You've ran into Linux ext2 file system 2 GByte file limit. You'll need to upgrade to a bleeding edge kernel (2.4 candidate has just been released), and recompile Gaussian with 64 bit file system support. ReiserFS and XFS (SGI's journalling file system) might be another thing to look for. I also recommend looking at searchable Beowulf list archives at http://supercomputer.org/ > Any one can help me to solve this problem? > > Best regards From chemistry-request@server.ccl.net Thu Jun 8 11:09:50 2000 Received: from smtp.mail.yahoo.com (smtp.mail.yahoo.com [128.11.68.32]) by server.ccl.net (8.8.7/8.8.7) with SMTP id LAA11218 for ; Thu, 8 Jun 2000 11:09:48 -0400 Received: from s10062.pc.nus.edu.sg (HELO scip8239) (137.132.24.189) by smtp.mail.yahoo.com with SMTP; 8 Jun 2000 07:37:04 -0700 X-Apparently-From: Message-ID: <008f01bfd156$eb1b70e0$bd188489@nus.edu.sg> From: "Li Zhenhua" To: References: <001701bfd0cf$97580900$64026fca@nju.edu.cn> Subject: Re: CCL:The disk constrain in Gaussian98? Date: Thu, 8 Jun 2000 22:36:21 +0800 MIME-Version: 1.0 Content-Type: text/plain; charset="gb2312" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.50.4029.2901 X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4029.2901 Dear Chungen, Mr Tian suggested split the rwf file. I have met the same problem in HP-UNIX, this method seems can't help. No matter how many parts I split, the program will full each part untill it full all the available disk space. It seems this is related to the oporating system. In the past, Win95 can't manage continuous disk space more than 2 Gb. Seems this is the same problem, the system just cannot manage a continuous file more than 2 Gb.So the file system of Linux, as well as HP-UNIX is not true 32 byte. I remember someone had discussed this problem in CCL at the end of last year. ----- Original Message ----- From: "Chungen Liu" To: Sent: Thursday, June 08, 2000 6:27 AM Subject: CCL:The disk constrain in Gaussian98? > Dear cclers: > > I am confused by the following problem i encountered during a G3 computation using G98. > > Discription of the computor: > > CPU PII 350/256M/6.4G+20G > Linux 6.1 > Gaussan98 A.7 > > The input file is > %mem=20000000 > %chk=c6h6 > #p g3 maxdisk=5gb geom=check > > test > > 0,1 > c > c 1 r1 > c 2 r1 1 120.0 > c 3 r1 2 120.0 1 0.0 > c 4 r1 3 120.0 2 0.0 > c 5 r1 4 120.0 3 0.0 > h 1 r2 2 120.0 3 180.0 > h 2 r2 3 120.0 4 180.0 > h 3 r2 4 120.0 5 180.0 > h 4 r2 5 120.0 6 180.0 > h 5 r2 6 120.0 1 180.0 > h 6 r2 1 120.0 2 180.0 > > r1=1.4 > r2=1.0 > > > The computation stop near the end of step 7. the error message looks like: > > > Leave Link 801 at Wed Jun 7 09:45:00 2000, MaxMem= 20000000 cpu: 0.1 > >(Enter /home/gauss98/g98/l906.exe) > > FulOut=F Deriv=F AODrv=F > > MMem= 7 MDisk= 21 MDiskD= 21 > > W3Min= 2119320 MinDsk= 2845658 NBas6D= 348 > > NBas2D= 61464 NTT= 60726 LenExt= 17878965 > > MDV= 19878965 MDiskM= 256 NBas2p= 16956 > > Disk-based method using OVN memory for 21 occupieds at a time. > > Estimated scratch disk usage= 276034065 words. > > IMap= 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 > > IMap= 21 > > Actual scratch disk usage= 275659983 words. > >Erroneous write during file extend. write 159743 instead of 4096 > >Probably out of disk space. > > The scratched rwf file is only about 2148M, which is far less than the size of the partition. > > Any one can help me to solve this problem? > > Best regards > > > > > > -= 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 > > > > __________________________________________________ Do You Yahoo!? Talk to your friends online with Yahoo! Messenger. http://im.yahoo.com From chemistry-request@server.ccl.net Thu Jun 8 12:17:08 2000 Received: from sina.com ([202.106.187.166]) by server.ccl.net (8.8.7/8.8.7) with SMTP id MAA11572 for ; Thu, 8 Jun 2000 12:17:07 -0400 Received: (qmail 17043 invoked by uid 99); 8 Jun 2000 16:16:49 -0000 Message-ID: <20000608161649.17042.qmail@sina.com> From: cgliu To: chemistry@ccl.net Subject: Help wanted on TD-DFT geometry optimizat Date: Fri Jun 9 00:16:49 CST 2000 X-Mailer: SinaMail 3.0Beta (FireToad) X-Priority: 3 Dear cclers: I'm sorry to disturb you again. Some one told me that G98 can use TD-DFT to optimize the geometry for excited states. But I always failed in doing so. Does anyone have such experiences? By the way, can G98 be used to calculate the thermodynamic properties for excited structures? Best regards, Chungen =================================================================== ÐÂÀËÃâ·Ñµç×ÓÓÊÏä http://mail.sina.com.cn ²Î¼ÓCNNICÓн±µ÷²é£¬ÉêÇëÊ®¼ÑÍøÕ¾ÆÀѡͶƱȨ http://fsurvey.cnnic.net.cn/survey/index.html