Subject: G98 CCD problem - not solved

From: "vgomzi" <[email-masked]>
Date: Thu, 6 Feb 2003 12:14:47 +0100

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 --------------------------------------------------------------