From chemistry-request@server.ccl.net Mon Nov 15 13:58:26 1999 Received: from macgw.chem.iupui.edu (macgw.chem.iupui.edu [134.68.137.71]) by server.ccl.net (8.8.7/8.8.7) with SMTP id NAA25159 for ; Mon, 15 Nov 1999 13:58:26 -0500 Message-ID: Date: 15 Nov 1999 13:59:44 -0500 From: "Boyd" Subject: new book in computational chemistry To: "OSC CCL" X-Mailer: Mail*Link SMTP for Quarterdeck Mail; Version 4.1.0 Hello All, We are pleased to announce the publication of Volume 14 of REVIEWS IN COMPUTATIONAL CHEMISTRY. The tutorials and reviews in this volume cover: o Mapping atomic charges to electrostatic potentials. o Coupled cluster theory. o Zeolite modeling. o More accurate intermolecular potentials for organic molecules. o Nonequilibrium molecular dynamics. The featured authors are: Ken Bagchi, Sundaram Balasubramanian, Lisa Emily Chirlian, T. Daniel Crawford, Michelle Miller Francl, Mehran Jalaie, Michael L. Klein, K. B. Lipkowitz, Glenn J. Martyna, Christopher J. Mundy, Swie Lan Njo, Sarah L. Price, Henry F. Schaefer, Konstantin S. Smirnov, Mark E. Tuckerman, and Bastiaan van de Graaf. Volume 14 also presents an essay on the history of the Gordon Research Conferences on Computational Chemistry. Also included is a large compendium of published force field parameters for molecular mechanics, molecular dynamics, and Monte Carlo simulations. K. B. Lipkowitz and D. B. Boyd are the editors. The ISBN of this Wiley book is (xxiii + 525 pages) is 0-471-35495-3. More information can be found at http://chem.iupui.edu/rcc/rcc.html. The Journal of the American Chemical Society calls the book series "highly regarded" and "extremely valuable". The series remains dedicated to presenting superb chapters immediately useful for teaching and research. Thanks, Don Donald B. Boyd, Ph.D. Editor, Reviews in Computational Chemistry Editor, Journal of Molecular Graphics and Modelling (publication of the ACS Computers in Chemistry Division) Department of Chemistry Indiana University-Purdue University at Indianapolis 402 North Blackford Street Indianapolis, Indiana 46202-3274, U.S.A. Telephone 317-274-6891, FAX 317-274-4701 E-mail boyd@chem.iupui.edu From chemistry-request@server.ccl.net Tue Nov 16 03:15:30 1999 Received: from sunflare.ccs.yorku.ca (sunflare.ccs.yorku.ca [130.63.236.128]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id DAA28926 for ; Tue, 16 Nov 1999 03:15:30 -0500 Received: from curl.gkcl.yorku.ca (curl.gkcl.yorku.ca [130.63.232.224]) by sunflare.ccs.yorku.ca (8.9.3/8.9.3) with SMTP id DAA17041 for <@mailrelay.yorku.ca:chemistry@ccl.net>; Tue, 16 Nov 1999 03:06:40 -0500 (EST) Received: by curl.gkcl.yorku.ca (940816.SGI.8.6.9/940406.SGI) for chemistry@ccl.net id DAA03700; Tue, 16 Nov 1999 03:11:28 -0500 From: chan@curl.gkcl.yorku.ca (Wai-To-Chan) Message-Id: <199911160811.DAA03700@curl.gkcl.yorku.ca> Subject: Ionization of a molecule... To: chemistry@ccl.net Date: Tue, 16 Nov 1999 03:11:27 -0500 (EST) X-Mailer: ELM [version 2.4 PL21] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Here are two clarifications for the sloppy wording in my previous post: a) The asymptotic limit of the one-electron potential (defined as del^2 sqrt(rho)/2 * sqrt(rho)) is related to the 1st ionization potential of a molecule not the IP of an electron. b) "Barrier to removal of an electron" should be changed to "the force an electron is subjected to locally in a molecule". One-electron potential is the quantum potential and its gradient measures the quantum mechanical force on an electron. Wai-To Chan From chemistry-request@server.ccl.net Tue Nov 16 08:21:26 1999 Received: from swan2.uspnet.usp.br (swan2.uspnet.usp.br [143.107.253.69]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id IAA31134 for ; Tue, 16 Nov 1999 08:21:24 -0500 Received: from p300 (ligquim.ffclrp.usp.br [143.107.194.89]) by swan2.uspnet.usp.br (8.9.3/8.9.3) with SMTP id LAA27624; Tue, 16 Nov 1999 11:04:07 -0200 (EDT) Message-ID: <000a01bf3033$a49bc300$0100005a@ligquim.ffclrp.usp.br> From: "Sergio Emanuel Galembeck" To: "CCL mail list" Cc: "Gausian" Subject: disk use in G98W Date: Tue, 16 Nov 1999 11:08:09 -0200 Organization: Laboratorio de Modelagem Molecular - FFCLRP-USP MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.00.2314.1300 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2314.1300 Dear all, I am tryng to make some calculations using a G98W in a PentiumII with 128MB RAM and 7.8GB of disk. When the disk is with only 1.0GB the calculation dies. A extract of the output is bellow. Thanks for your help, Sergio ============================================================================ ======== ********************************************* Gaussian 98: x86-Win32-G98RevA.6 19-Oct-1998 14-Nov-1999 ********************************************* %chk=c:/sergio/gadre/c1/c1_mp2_opt_fd.chk %mem=128MB Default route: MaxDisk=975000000 ---------------------------------------------------------------------- #mp2/6-311++g(3df,2pd) pop=(full,nboread,mk) gfprint gfinput guess=rea d geom=check scf=tight density=current MaxDisk=975000000 ---------------------------------------------------------------------- 1/29=2,30=1,38=1/1; 2//2; 3/5=4,6=6,7=1416,11=9,24=11,25=1,30=1/1,2,3; 4/5=1/1; 5/5=2,32=2/2; 8/6=4,10=1,23=2,27=975000000/1; 9/15=1,16=-3,27=975000000/6; 10/5=1,13=10/2; 6/7=3,15=8,20=1,22=-1,40=1/1,2,7; 99/5=1,9=1/99; . . . . Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. SCF Done: E(RHF) = -213.979030655 A.U. after 1 cycles Convg = 0.1808D-09 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 4 162 NBasis= 162 NAE= 13 NBE= 13 NFC= 3 NFV= 0 NROrb= 159 NOA= 10 NOB= 10 NVA= 149 NVB= 149 **** Warning!!: The largest alpha MO coefficient is 0.12116866D+02 Disk-based method using ON**2 memory for 10 occupieds at a time. Estimated scratch disk usage= 117918072 words. Actual scratch disk usage= 117628576 words. JobTyp=1 Pass 1: I= 4 to 13. writwa ============================================================================ ======== From chemistry-request@server.ccl.net Tue Nov 16 08:40:07 1999 Received: from firewall.ki.ku.dk (teosgi3.ki.ku.dk [192.38.103.135]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id IAA31247 for ; Tue, 16 Nov 1999 08:40:07 -0500 Received: (from gproxy@localhost) by firewall.ki.ku.dk (980427.SGI.8.8.8/970903.SGI.AUTOCF) id OAA05764 for ; Tue, 16 Nov 1999 14:21:09 +0100 (MET) Received: from marcus.ki.ku.dk(10.225.101.185) by firewall via smap (3.2) id xma005762; Tue, 16 Nov 99 14:21:07 +0100 Received: from localhost (tl@localhost) by marcus.ki.ku.dk (8.9.0/8.9.0) with ESMTP id OAA03900 for ; Tue, 16 Nov 1999 14:34:32 +0100 Date: Tue, 16 Nov 1999 14:34:32 +0100 (CET) From: Thomas Lorenzen To: chemistry@ccl.net Subject: Can not run parallel SMP g98 on linux compiled with g77 Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi' Has anyone successfully tried to compile g98 with g77 for SMP support under linux. As far as I can see from previous posts to the list (http://www.ccl.net/cgi-bin/ccl/message.cgi?1999+01+05+013) (http://www.ccl.net/cgi-bin/ccl/message.cgi?1999+08+03+004) it should be pretty straight forward to just compile the kernel with smp support and increase the shmmax value on the fly with a 2.2 kernel. The shmmax increase is necessary. If not increased, the program stops just after parsing the %nproc line. Increasing the shmmax value causes the links to move on, but it appears, that as soon as the program has to execute in parallel (in l301.exe or l302.exe) for the first time, then is simply exits with value 1. There is no core dump or other types of errors in the log files. Any clues. Best Regards. Thomas. ---------------------------------------------------------------------- Cand. Scient. Thomas Lorenzen Phone : (+ 45) 35 32 02 50 Department of Chemistry Fax : (+ 45) 35 32 02 59 University of Copenhagen Mail : tl@marcus.ki.ku.dk DK, 2100 Copenhagen, Denmark Homepage : http://theochem.ki.ku.dk/~tl ---------------------------------------------------------------------- From chemistry-request@server.ccl.net Tue Nov 16 03:49:41 1999 Received: from bacchus.pc1.uni-duesseldorf.de (root@bacchus.pc1.uni-duesseldorf.de [134.99.152.11]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id DAA29139 for ; Tue, 16 Nov 1999 03:49:41 -0500 Received: from bacchus.pc1.uni-duesseldorf.de (jochen@localhost [127.0.0.1]) by bacchus.pc1.uni-duesseldorf.de (8.8.7/8.8.7) with SMTP id JAA10329; Tue, 16 Nov 1999 09:40:46 +0100 From: Jochen Reply-To: jochen@pc1.uni-duesseldorf.de Organization: Heinrich-Heine-Universität To: Chris , ccl Subject: Re: CCL:acs-like bibtex style sheet? Date: Fri, 23 Dec 2135 16:04:01 +0100 X-Mailer: KMail [version 1.0.28] Content-Type: text/plain References: In-Reply-To: MIME-Version: 1.0 Message-Id: <99111609404600.10308@bacchus.pc1.uni-duesseldorf.de> Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id DAA29140 On Mon, 15 Nov 1999 Chris wrote: >i am still discovering the joys of latex and bibtek. i am wondering if >anyone has a bibtex style for an american chemical society journal, i.e. >journal of physical chemistry? (La)TeX questions should go to news:comp.text.tex ! You should look at the FAQ and search CTAN at http://tug.ctan.org/ before you ask at the list, though ! Regarding the bibtex style, you could create your own using the makebst facility - very nice :-) Also look at natbib. To get an easy solution you use revtex, there are APS and AIP styles with it. -- Jochen Heinrich-Heine-Universität, Institut für Physikalische Chemie I Universitätsstr. 1, Geb. 26.43.02.29, 40225 Düsseldorf, Germany phone 02118113681 fax 02118115195 -- www-public.rz.uni-duesseldorf.de/~jochen Jochen@Uni-Duesseldorf.de -- Jochen.Kuepper@FernUni-Hagen.de -- Kuepper@ACM.org From chemistry-request@server.ccl.net Tue Nov 16 08:48:47 1999 Received: from linux2.ipc.pku.edu.cn (mao@linux2.ipc.pku.edu.cn [162.105.177.40]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id IAA31323 for ; Tue, 16 Nov 1999 08:48:44 -0500 Received: from localhost (mao@localhost) by linux2.ipc.pku.edu.cn (8.9.3/8.9.3) with ESMTP id VAA11519 for ; Tue, 16 Nov 1999 21:39:04 +0800 Date: Tue, 16 Nov 1999 21:39:03 +0800 (CST) From: Fenglou Mao To: "CHEMISTRY@www.ccl.net" Subject: Tinker dynamic question. Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, all, Did anyone use tinker "dynamic"? I want to use it do a 1 ns molecular dynamic, but it always die in 4-5 ps, the dead time is almost random, and no core file, can anyone help me? Sincerely Yours, FengLou Mao ******************************* ADD:Mr. FengLou Mao Peking University Institute of Physical Chemistry BeiJing P.R.China Tel:86-10-62756833 Fax:86-10-62751725 From chemistry-request@server.ccl.net Tue Nov 16 09:06:57 1999 Received: from sun.fqspl.com.pl. ([212.244.147.3]) by server.ccl.net (8.8.7/8.8.7) with SMTP id JAA31417 for ; Tue, 16 Nov 1999 09:06:55 -0500 Received: from victor by sun.fqspl.com.pl. (SMI-8.6/SMI-SVR4) id OAA09917; Tue, 16 Nov 1999 14:50:15 +0100 Message-ID: <001501bf303a$910f2af0$1793f4d4@victor.fqspl.com.pl> From: "Victor Anisimov" To: Subject: Re: CCL:disk use in G98W Date: Tue, 16 Nov 1999 14:57:48 +0100 X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 4.72.3110.5 X-MimeOLE: Produced By Microsoft MimeOLE V4.72.3110.3 Dear Sergio, It seems that you have exceeded 32bit limit of PC/Windows platform where maximum limit for memory allocation and disk file size is 4Gb. I see that many researches having powerfull PC with huge RAM and hard disk size were unable to utilize this power properly because of the mentioned 32bit limit. I suspect that very soon Comp.Chem. comunity will turn to 64bit UNIX machines if WINTEL will continue ignore this problem. By the way does someone know anything about 64bit plans of Intel and Microsoft? I'm just curious. Sincerely, Victor. ========================================================================= Victor Anisimov, PhD, Software Researcher - Computational Chemistry FQS Poland, Palac Pugetow, ul. Starowislna 13-15, 31-038 Krakow, Poland Email: victor@fqspl.com.pl Tel.(+48 12) 429 4345 Fax(+48 12) 429 6124 ========================================================================= -----Original Message----- From: Sergio Emanuel Galembeck To: CCL mail list Cc: Gausian Date: 16 ķī˙įš˙ 1999 ć. 14:23 Subject: CCL:disk use in G98W :Dear all, : : I am tryng to make some calculations using a G98W in a PentiumII with :128MB RAM and 7.8GB of disk. :When the disk is with only 1.0GB the calculation dies. A extract of the :output is bellow. : : Thanks for your help, : : Sergio : : :============================================================================ :======== : :********************************************* : Gaussian 98: x86-Win32-G98RevA.6 19-Oct-1998 : 14-Nov-1999 : ********************************************* : %chk=c:/sergio/gadre/c1/c1_mp2_opt_fd.chk : %mem=128MB : Default route: MaxDisk=975000000 : ---------------------------------------------------------------------- : #mp2/6-311++g(3df,2pd) pop=(full,nboread,mk) gfprint gfinput guess=rea : d geom=check scf=tight density=current MaxDisk=975000000 : ---------------------------------------------------------------------- : 1/29=2,30=1,38=1/1; : 2//2; : 3/5=4,6=6,7=1416,11=9,24=11,25=1,30=1/1,2,3; : 4/5=1/1; : 5/5=2,32=2/2; : 8/6=4,10=1,23=2,27=975000000/1; : 9/15=1,16=-3,27=975000000/6; : 10/5=1,13=10/2; : 6/7=3,15=8,20=1,22=-1,40=1/1,2,7; : 99/5=1,9=1/99; :>. :>. :>. :>. : Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. : Requested convergence on MAX density matrix=1.00D-06. : SCF Done: E(RHF) = -213.979030655 A.U. after 1 cycles : Convg = 0.1808D-09 -V/T = 2.0014 : S**2 = 0.0000 : Range of M.O.s used for correlation: 4 162 : NBasis= 162 NAE= 13 NBE= 13 NFC= 3 NFV= 0 : NROrb= 159 NOA= 10 NOB= 10 NVA= 149 NVB= 149 : : **** Warning!!: The largest alpha MO coefficient is 0.12116866D+02 : : Disk-based method using ON**2 memory for 10 occupieds at a time. : Estimated scratch disk usage= 117918072 words. : Actual scratch disk usage= 117628576 words. : JobTyp=1 Pass 1: I= 4 to 13. : writwa : :============================================================================ :======== : : : :-= 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 Tue Nov 16 08:35:41 1999 Received: from admin.cnrs-orleans.fr (admin.cnrs-orleans.fr [163.9.1.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id IAA31228 for ; Tue, 16 Nov 1999 08:35:39 -0500 Received: from chinon.cnrs-orleans.fr (chinon.cnrs-orleans.fr [163.9.6.107]) by admin.cnrs-orleans.fr (8.9.3/jtpda-5.3.2) with ESMTP id OAA27338 ; Tue, 16 Nov 1999 14:26:39 +0100 (MET) Received: (from hinsen@localhost) by chinon.cnrs-orleans.fr (8.8.7/8.8.7) id OAA12202; Tue, 16 Nov 1999 14:22:26 +0100 Date: Tue, 16 Nov 1999 14:22:26 +0100 Message-Id: <199911161322.OAA12202@chinon.cnrs-orleans.fr> X-Authentication-Warning: chinon.cnrs-orleans.fr: hinsen set sender to hinsen@cnrs-orleans.fr using -f From: hinsen@dirac.cnrs-orleans.fr To: CHEMISTRY@ccl.net Subject: Announcement: Molecular Modeling Toolkit 2.0 Announcement: Version 2 of the Molecular Modeling Toolkit ========================================================= The Molecular Modelling Toolkit (MMTK) is an Open Source program library for molecular simulation applications. In addition to providing ready-to-use implementations of standard algorithms, MMTK serves as a code basis that can be easily extended and modified to deal with standard and non-standard problems in molecular simulations. MMTK's functionality includes - construction of molecular systems, with special support for proteins and nucleic acids - infinite systems or periodic boundary conditions (orthorhombic elementary cells) - common geometrical operations on coordinates - rigid-body fits - visualization using external PDB and VRML viewers; animation of dynamics trajectories and normal modes - the AMBER 94 force field, with several options for handling electrostatic interactions - a deformation force field for fast normal mode calculations on proteins - energy minimization (steepest descent and conjugate gradient) - molecular dynamics (with optional thermostat, barostat, and distance constraints) - normal mode analysis - trajectory operations - point charge fits - molecular surface calculations - interfaces to other programs Version 2 contains many new features and enhancements compared to the previous version 1.2 The most important ones are - Ewald summation - new algorithm for nonbonded list generation (faster and uses less memory) - thermostat, barostat, and distance constraints (SHAKE) for MD - support for nucleotide chains (DNA, RNA) - deformation force field for normal mode calculations on big proteins - much extended manual For more information and for downloading, see the MMTK Web site at http://starship.python.net/crew/hinsen/MMTK/ or http://dirac.cnrs-orleans.fr/MMTK/ ------------------------------------------------------------------------------- Konrad Hinsen | E-Mail: hinsen@cnrs-orleans.fr Centre de Biophysique Moleculaire (CNRS) | Tel.: +33-2.38.25.55.69 Rue Charles Sadron | Fax: +33-2.38.63.15.17 45071 Orleans Cedex 2 | Deutsch/Esperanto/English/ France | Nederlands/Francais ------------------------------------------------------------------------------- From chemistry-request@server.ccl.net Tue Nov 16 09:39:38 1999 Received: from axrma.uniroma1.it (axrma.uniroma1.it [151.100.4.23]) by server.ccl.net (8.8.7/8.8.7) with SMTP id JAA31847 for ; Tue, 16 Nov 1999 09:39:37 -0500 Received: from polaris.chem.uniroma1.it ([151.100.53.118]) by axrma.uniroma1.it with SMTP for chemistry@ccl.net; Tue, 16 Nov 1999 15:01:13 +0100 Sender: lucas@ccl.net Message-ID: <38316B21.41C6@uniroma1.it> Date: Tue, 16 Nov 1999 15:33:05 +0100 From: Luca Schiaffino X-Mailer: Mozilla 3.01SGoldC-SGI (X11; I; IRIX 6.3 IP32) MIME-Version: 1.0 To: chemistry@ccl.net Subject: Problems with SCIPCM in G98 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCLers, I am having problems with SCIPCM calculations with Gaussian 98. My route section is: #p b3lyp/Gen gfinput nosym scf=direct scrf=scipcm test and the ending lines of output files are: Polarization charges will be scaled so the total potential on the cavity surface equals zero in a conducting medium Close points will be merged for conductor scaling The A and C matrices will both be stored in memory (1/(4*pi)) * flux of nuclear E-field thru cavity surface = 0.10273141D+03 (1/(4*pi)) * flux of solute E-field thru cavity surface = 0.15156553D+00 (1/(1-1/epsi)) * unscaled total surface polarization charge = 0.15156554D+00 (1/(1-1/epsi)) * scaled total surface polarization charge = -0.64155753D-02 (1/2) * solvent-solute interaction energy = -0.20778695D-01 WARNING! Serious error in surface integrals. It is probable that some of the solute is outside the cavity and/or parts of the cavity surface cannot be reached from the origin. Try more integration points or a different set of integration origins. Surface Problems in SciFoc Error termination via Lnk1e in /usr/local4w/packages/COMSoft/gaussian/alpha/g98.A6/g98/l502.exe. Job cpu time: 0 days 0 hours 16 minutes 51.0 seconds. What is strange is that the same calculation with the very same input file runs successfully under Gaussian 94. I suspect that some defaults have been changed in Gaussian 98. Any suggestions are welcome. Luca Schiaffino From chemistry-request@server.ccl.net Tue Nov 16 10:37:35 1999 Received: from mailbox.syr.edu (root@mailbox.syr.edu [128.230.18.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA32233 for ; Tue, 16 Nov 1999 10:37:35 -0500 Received: from syr.edu (curie.syr.edu [128.230.187.116]) by mailbox.syr.edu (8.9.2/8.9.2) with ESMTP id KAA17314 for ; Tue, 16 Nov 1999 10:28:39 -0500 (EST) Sender: desingh@mailbox.syr.edu Message-ID: <38317944.D8104021@syr.edu> Date: Tue, 16 Nov 1999 10:33:24 -0500 From: Deepak Singh Organization: Dept. of Chemistry, Syracuse University X-Mailer: Mozilla 4.61C-SGI [en] (X11; I; IRIX64 6.5 IP30) X-Accept-Language: en MIME-Version: 1.0 To: Computational Chemistry List Subject: data backup Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi, If memory serves me right, there were a bunch of posts here earlier on mass data storage. I would like someone with prior experience to recommend a storage system for us here. There are just two primary users for our two octane systems (not a distributed setup) and the kind of media discussed earlier seems excessive. Between us ,though, we generate a lot of data which is EATING up hard drive space. My exact question is : For the kind of setup we have here what kind of system would be relatively economical without compromising efficiency and reliability. I have considered tape drives, but some people have made me nervous about them. Regards Deepak. -- ********************************************************************** Deepak Singh Tel : (315)443 1739 (w) Graduate Student (315)472 9659 (h) Dept. of Chemistry Fax : (315)443 4070 Syracuse University email : desingh@syr.edu 1-014 CST, Syracuse URL : http://web.syr.edu/~desingh NY 13244 "Violence is the last refuge of the incompetent." --- Salvor Hardin ********************************************************************** From chemistry-request@server.ccl.net Tue Nov 16 11:34:15 1999 Received: from mailgw.cica.es (erika.cica.es [150.214.1.3]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA32582 for ; Tue, 16 Nov 1999 11:32:52 -0500 Received: from asterix.cica.es (asterix.cica.es [150.214.1.8]) by mailgw.cica.es (8.9.1/8.9.3) with ESMTP id RAA03416; Tue, 16 Nov 1999 17:21:27 +0100 (MET) Received: from localhost (localhost [[UNIX: localhost]]) by asterix.cica.es (8.8.8/8.8.8) with ESMTP id RAA07769; Tue, 16 Nov 1999 17:21:27 +0100 (MET) Date: Tue, 16 Nov 1999 17:21:26 +0100 (MET) From: Rafael Rodriguez Pappalardo To: Victor Anisimov cc: chemistry@ccl.net Subject: Re: CCL:disk use in G98W In-Reply-To: <001501bf303a$910f2af0$1793f4d4@victor.fqspl.com.pl> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from QUOTED-PRINTABLE to 8bit by server.ccl.net id LAA32584 I have run jobs using up to 7Gb with G98W under Win98 on a PII. The trick is to use A.6 rev, to specify several rwf files and maintain the % lines shorts because there is a built in limit. I can send an example if you are interested. -- Dr. Rafael R. Pappalardo Dept. Quimica Fisica, Fac. de Quimica, Univ. de Sevilla. 41012-Sevilla (SPAIN) e-mail: rafapa@cica.es On Tue, 16 Nov 1999, Victor Anisimov wrote: > Dear Sergio, > > It seems that you have exceeded 32bit limit of PC/Windows > platform where maximum limit for memory allocation and disk > file size is 4Gb. > > I see that many researches having powerfull PC with huge > RAM and hard disk size were unable to utilize this power properly > because of the mentioned 32bit limit. I suspect that very > soon Comp.Chem. comunity will turn to 64bit UNIX machines > if WINTEL will continue ignore this problem. > > By the way does someone know anything about 64bit plans > of Intel and Microsoft? I'm just curious. > > Sincerely, > Victor. > > ========================================================================= > Victor Anisimov, PhD, Software Researcher - Computational Chemistry > FQS Poland, Palac Pugetow, ul. Starowislna 13-15, 31-038 Krakow, Poland > Email: victor@fqspl.com.pl Tel.(+48 12) 429 4345 Fax(+48 12) 429 6124 > ========================================================================= > > > -----Original Message----- > From: Sergio Emanuel Galembeck > To: CCL mail list > Cc: Gausian > Date: 16 ķī˙įš˙ 1999 ć. 14:23 > Subject: CCL:disk use in G98W > > > :Dear all, > : > : I am tryng to make some calculations using a G98W in a PentiumII with > :128MB RAM and 7.8GB of disk. > :When the disk is with only 1.0GB the calculation dies. A extract of the > :output is bellow. > : > : Thanks for your help, > : > : Sergio > : > : > :============================================================================ > :======== > : > :********************************************* > : Gaussian 98: x86-Win32-G98RevA.6 19-Oct-1998 > : 14-Nov-1999 > : ********************************************* > : %chk=c:/sergio/gadre/c1/c1_mp2_opt_fd.chk > : %mem=128MB > : Default route: MaxDisk=975000000 > : ---------------------------------------------------------------------- > : #mp2/6-311++g(3df,2pd) pop=(full,nboread,mk) gfprint gfinput guess=rea > : d geom=check scf=tight density=current MaxDisk=975000000 > : ---------------------------------------------------------------------- > : 1/29=2,30=1,38=1/1; > : 2//2; > : 3/5=4,6=6,7=1416,11=9,24=11,25=1,30=1/1,2,3; > : 4/5=1/1; > : 5/5=2,32=2/2; > : 8/6=4,10=1,23=2,27=975000000/1; > : 9/15=1,16=-3,27=975000000/6; > : 10/5=1,13=10/2; > : 6/7=3,15=8,20=1,22=-1,40=1/1,2,7; > : 99/5=1,9=1/99; > :>. > :>. > :>. > :>. > : Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. > : Requested convergence on MAX density matrix=1.00D-06. > : SCF Done: E(RHF) = -213.979030655 A.U. after 1 cycles > : Convg = 0.1808D-09 -V/T = 2.0014 > : S**2 = 0.0000 > : Range of M.O.s used for correlation: 4 162 > : NBasis= 162 NAE= 13 NBE= 13 NFC= 3 NFV= 0 > : NROrb= 159 NOA= 10 NOB= 10 NVA= 149 NVB= 149 > : > : **** Warning!!: The largest alpha MO coefficient is 0.12116866D+02 > : > : Disk-based method using ON**2 memory for 10 occupieds at a time. > : Estimated scratch disk usage= 117918072 words. > : Actual scratch disk usage= 117628576 words. > : JobTyp=1 Pass 1: I= 4 to 13. > : writwa > : > :============================================================================ > :======== > : > : > : > : > : > : > : > : > : > > > > -= 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 Tue Nov 16 14:59:23 1999 Received: from chem.boisestate.edu (chem10.boisestate.edu [132.178.209.9]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id OAA00699 for ; Tue, 16 Nov 1999 14:59:20 -0500 Received: from chemlab51 (CHEMLAB51.boisestate.edu [132.178.213.114]) by chem.boisestate.edu (8.8.5/8.8.5) with SMTP id MAA24143 for ; Tue, 16 Nov 1999 12:50:22 -0700 Message-Id: <3.0.6.32.19991116130158.0090f800@chem.boisestate.edu> X-Sender: bmoritz@chem.boisestate.edu (Unverified) X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.6 (32) Date: Tue, 16 Nov 1999 13:01:58 -0700 To: chemistry@ccl.net From: Benny Moritz Subject: Scaling Factors Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" I was wondering if anyone would know the scaling factors for the three basis sets below. HF/6-311+G(d) MP2/6-311+G(d) B3PW91/6-311+G(d) I have looked at the paper by Scott and Radom (J. Phys. Chem. 1996, 100, 16502), but was unable to find the factors for my above basis sets. If anyone knows where to obtain some papers (include references) for more scaling factors I'd appreciate it. Ben Moritz "Whom the Gods destroy, they first make mad." From chemistry-request@server.ccl.net Tue Nov 16 23:07:27 1999 Received: from mail1.one.net (mail.one.net [206.112.192.107]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id XAA03724 for ; Tue, 16 Nov 1999 23:07:27 -0500 Received: from port-45-10.access.one.net ([209.50.101.168] EHLO one.net ident: IDENT-NOT-QUERIED [port 50182]) by mail.one.net with ESMTP id <834391-27576>; Tue, 16 Nov 1999 22:58:21 -0500 Message-ID: <38322768.AE595A4E@one.net> Date: Tue, 16 Nov 1999 22:56:24 -0500 From: Ray Crawford X-Mailer: Mozilla 4.7 [en]C-CCK-MCD NSCPCD47 (Win98; I) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: Hoy Solubility parameter calculation... Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Howdy! I was wondering if any one out there know of a program which calculates Hoy solubility parameters. Any references to programs or literature, be them algorithms or models, are greatly appreciated. Thanks, Ray Crawford.