CCL:G: ODP: CCL:G: Gaussian output problem

 Sent to CCL by: "Close, David M." [CLOSED*mail.etsu.edu]
 Maciej:
   That's easy.  One can purchase a program that is already compiled for a
 specific operating system.  If you look at the Gaussian homepage you can select
 LINUX, WINDOWS, and a variety of parallel versions.  These programs can be
 installed with simple instructions on specific machines.  These packages are
 called machine language binaries.  As such you cannot read the code.
   The other option is to purchase the actual program code (as in Fortran).
 These programs have to be compiled (or converted into binary code), and then
 installed on the computer.  This option is for people who are developing code,
 or who are impatient with the numerous bugs that are in most programs.
   Therefore my original suggestion to your problem was to look at the Fortran
 code and find the line that prints the output.  Most likely it calls for the
 atom number to be printed in fixed 4 space field (I4), that you could easily try
 to fix.  As someone else pointed out, in another subroutine that used this
 output, you could cause a new problem with this altered format.
   Regards, Dave Close.
 -----Original Message-----
 > From: owner-chemistry+closed==etsu.edu _ ccl.net [mailto:owner-chemistry+closed==etsu.edu _ ccl.net] On Behalf Of MASLYK,
 MACIEJ MARCIN maciejmarcin.maslyk^-^ceu.es
 Sent: Wednesday, November 24, 2010 4:21 AM
 To: Close, David M.
 Subject: CCL:G: ODP: CCL:G: Gaussian output problem
 Sent to CCL by: "MASLYK, MACIEJ MARCIN" [maciejmarcin.maslyk!A!ceu.es]
 Thanks for help but I'm completely begginer in gaussian and also in linux so can
 you guys explain this thing with source code more precisely, please?
 Sam, I got 15 k atoms and 250 steps so it will kill me if I start changing stars
 to numbers manually :)
 regards
 Maciek
 ________________________________________
 Od: owner-chemistry+maciejmarcin.maslyk==ceu.es-x-ccl.net
 [owner-chemistry+maciejmarcin.maslyk==ceu.es-x-ccl.net] w imieniu Abrash, Sam
 sabrash:_:richmond.edu [owner-chemistry-x-ccl.net]
 Wysłano: 23 listopada 2010 19:09
 Do: MASLYK, MACIEJ MARCIN
 Temat: CCL:G: Gaussian output problem
 Sent to CCL by: "Abrash, Sam" [sabrash**richmond.edu]
 Hi,
 I think David is correct.  However, there's a relatively easy fix (I think)
 unless your atom count exceeds 9999 by a lot.  Just go into the output file with
 an editor, and replace the **** by the actual atom number.  That should fix the
 problem of not being able to read structures (unless the program you're using
 for the structures has the same problem).
 Sam
 Samuel A. Abrash
 Department of Chemistry
 University of Richmond
 Richmond, VA 23173
 Phone:  804-289-8248
 Fax:  804-287-1897
 E-mail:  sabrash]|[richmond.edu
 Web-page:  http://www.richmond.edu/~sabrash
 "In 1893 Charles Hinton left Japan to become a mathematics instructor at
 Princeton University, where he invented a baseball-pitching machine that used
 gunpowder to propel the balls, like a cannon.  After several accidents, the
 device was abandoned and Hinton lost his job ..." Terry Pratchett, Ian
 Steward and Jack Cohen, The Science of Diskworld III
 -----Original Message-----
 > From: owner-chemistry+sabrash==richmond.edu]|[ccl.net [mailto:owner-chemistry+sabrash==richmond.edu]|[ccl.net] On Behalf Of Close,
 David M. CLOSED _ mail.etsu.edu
 Sent: Tuesday, November 23, 2010 11:18 AM
 To: Abrash, Sam
 Subject: CCL:G: Gaussian output problem
 Sent to CCL by: "Close, David M." [CLOSED..mail.etsu.edu]
 Maciej:
   Do you own the source code?  If so, look at the print command.  The program is
 most likely trying to print a 5 digit number in a fix field (something like I4).
 Much of Gaussian code is in Fortran with fixed formats.  The **** just mean that
 you have tried to print something that doesn't fix in the space allowed.
   Regards, Dave Close.
 -----Original Message-----
 > From: owner-chemistry+closed==etsu.edu__ccl.net [mailto:owner-chemistry+closed==etsu.edu__ccl.net] On Behalf Of Maciej
 Maslyk maciejmarcin.maslyk .. ceu.es
 Sent: Tuesday, November 23, 2010 8:45 AM
 To: Close, David M.
 Subject: CCL:G: Gaussian output problem
 Sent to CCL by: "Maciej  Maslyk" [maciejmarcin.maslyk-,-ceu.es]
 Hi everyone,
 could you help me with one problem, please? Every time I'm running G03 job I got
 problem with outputs. The problem is that I cannot extract structures because
 there are stars **** instead of atom numbers higher than 9999. Have you ever had
 this problem in your calculation if you had more than 9999 atoms in the system?
 It looks like this in output:
  9995          1      20001030      -12.655571   46.600810   32.540627
  9996          1      20001030      -12.533484   47.134581   33.952118
  9997          8      20001021        2.441067  -19.529269   31.331119
  9998          1      20001030        2.813824  -19.307495   32.184450
  9999          1      20001030        1.933916  -20.325103   31.491166
  ****          8      20001021       37.587292  -11.572024   28.812192
  ****          1      20001030       37.333847  -11.927328   27.960694
  ****          1      20001030       38.095189  -12.272395   29.221488
  ****          8      20001021       23.735956  -43.072924   13.135294
  ****          1      20001030       23.388276  -42.182008   13.115359
  ****          1      20001030       22.974070  -43.624340   13.312930
 Do you have any suggestions?
 Thanks in advance
 Maciekhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp-:-//www.ccl.net/chemistry/sub_unsub.shtmlhttp-:-//www.ccl.net/spammers.txthttp-:-//www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp-:-//www.ccl.net/chemistry/sub_unsub.shtmlhttp-:-//www.ccl.net/spammers.txthttp-:-//www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp-:-//www.ccl.net/chemistry/sub_unsub.shtmlhttp-:-//www.ccl.net/spammers.txthttp-:-//www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp-:-//www.ccl.net/chemistry/sub_unsub.shtmlhttp-:-//www.ccl.net/spammers.txt