From chemistry-request@server.ccl.net Thu Feb 6 06:08:50 2003 Received: from solar.pharma.hr ([161.53.121.4]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h16B8kI27130 for ; Thu, 6 Feb 2003 06:08:49 -0500 Received: from 127.0.0.1 (localhost [127.0.0.1]) by dummy.domain.name (Postfix) with SMTP id 2F23C16BE3; Thu, 6 Feb 2003 12:08:11 +0100 (CET) Received: from bf7 (bf7.pharma.hr [161.53.121.47]) by solar.pharma.hr (Postfix) with SMTP id 1612816BE2; Thu, 6 Feb 2003 12:08:11 +0100 (CET) Message-ID: <002501c2cdd0$f5d0f900$2f7935a1@pharma.hr> From: "vgomzi" To: Cc: Subject: G98 CCD problem - not solved Date: Thu, 6 Feb 2003 12:14:47 +0100 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-2" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.00.2615.200 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2615.200 Dear Sir/Ms, I had a problem with CCD SP calculation of a complex of cytosine molecules with coordinated Cu-atom, that people from ccl.net as well as from help@gaussian helped me to try to solve. (I thank all those who answered!) The problem was, that my calculation ended with "File extend in NtrExt1 failed; probably out of disk space." As I soon found out, that was quite common problem for newbies and should have been solved by splitting Gaussian's .rwf file into <2GB parts, with total amount less then 16GB (as I was kindly informed by Jim Hess from help@gaussian, and few others). Unfortunately, my calculation breaks, and I suspect the failure of operating system and/or misconfiguration in computer structure. I'm using Gaussian 98 W, Rev A.11 on Windows 98 PC, with RAID 40GB HDD (37 GB free), 2GHz Intel Pentium 4 processor and 512MB of RAM. What happens after starting calculation is that my output file is not generated after the very beginning, as You can see from the COMPLETE output quoted below. But nevertheless, the information on Gaussian status bar says that calculation works as expected, and after link 913 (calculation of post-SCF energies, I think?) system freezes and then crashes. It seems to me that somehow the output file could not be generated what couses computer crash, but I can't understand why would introduction of large .rwf cause such behaviour?! There is another interesting thing to note - I'm doing 3-21G CCD calculation of a system with 25 atoms and all of my .rwf files are full except the last one. Does it mean that any larger calculation is not possible on this computer?! (I'm quoting complete input and output files below. Checkpoint file used is obtained by mp2 3-21G SP calculation which ended without problems.) Thank You very much for any comments! Sincerely, Vjeran Gomzi, PhD student Faculty of Pharmacy and Biochemistry, University of Zagreb, Zagreb, CROATIA beginning of the COMPLETE input file quote --------------------------------------------------------- %Mem=30000000 %rwf=a,245MW,b,245MW,c,245MW,d,245MW,e,245MW,f,245MW,g,245MW,h,245MW %chk=tccu-a1-ccd #SP ccd 3-21G Geom=checkpoint SCF=Direct Guess=read TEST Tiocitozin-Cu 2MOLEKULE+Cu-atom SP racun (geometrija iz tccu-a1.chk tj. rezultata tccu-a1.gjf) +1,1 end of COMPLETE input file quote ------------------------------------------------------------ beginning of COMPLETE output file quote ----------------------------------------------------- Entering Link 1 = c:\program files\G98W\l1.exe PID= -188061. Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 98 program. It is based on the Gaussian 94(TM) system (copyright 1995 Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992 Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990 Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988 Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986 Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983 Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 98, Revision A.11, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, P. Salvador, J. J. Dannenberg, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2001. ********************************************** Gaussian 98: x86-Win32-G98RevA.11 25-Sep-2001 05-Feb-2003 ********************************************** %Mem=30000000 %rwf=a,245MW,b,245MW,c,245MW,d,245MW,e,245MW,f,245MW,g,245MW,h,245MW %chk=tccu-a1-ccd Default route: MaxDisk=1960MW ----------------------------------------------------------------- #SP ccd 3-21G Geom=checkpoint SCF=Direct Guess=read Prop=EPR TEST ----------------------------------------------------------------- 1/29=2,38=1/1; 2/40=1/2; 3/5=5,11=9,25=1,30=1/1,2,3; 4/5=1/1; 5/5=2/2; 8/6=6,9=120000,10=1,27=2055208960/1,4; 9/5=6,27=2055208960/13; 6/7=2,8=2,9=2,10=2,17=2,26=4/1,2; 99/5=1,9=1/99; end of COMPLETE output file quote --------------------------------------------------------------