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Problem using Gamess

Vincent Zoete Vincent.Zoete at wanadoo.fr
Thu Apr 15 15:41:29 EST 1999


Hi!

I've just installed PC-Gamess on my Pentium/Win95 system.
When I'm trying to use it with one of the test inputs which are joined,
I only get a message error claiming that there's no $DATA GROUP.
Nevertheless, as you can see at the end of this mail, there is actually one 
in the input file.
Can someone explain me what the problem is?
If you want, you can answer me directly at my E-mail address: 
     vincent.zoete at wanadoo.fr

You will find the output file containing the message error at the end of this
mail.

Thanks a lot,
Vincent.







1         ******************************************************
          *            GAMESS VERSION =  6 MAY 1998            *
          *             FROM IOWA STATE UNIVERSITY             *
          * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, *
          *   M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA,   *
          *          K.A.NGUYEN, S.J.SU, T.L.WINDUS,           *
          *       TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY       *
          *         J.COMPUT.CHEM.  14, 1347-1363(1993)        *
          ********Intel x86 (WIN32, OS/2, DOS32) VERSION********
          *      PC GAMESS version 5.0, build number 1465      *
          *   Compiled on    Saturday,  18-07-1998, 13:18:08   *
          *        Partial Copyright (c) 1994, 1998 by         *
          *   Alex. A. Granovsky, Moscow State University  -   *
          *      Intel specific optimization,  bug fixes,      *
          *             and multiple enhancements.             *
          *                  PC GAMESS URLs:                   *
          * http://classic.chem.msu.su/gran/gamess/index.html  *
          * http://quantum-2.chem.msu.ru/gran/gamess/index.html*
          *          E-mail: gran at classic.chem.msu.su          *
          * This program should not be distributed in any form *
          *   without special permission of its maintainers.   *
          ******************************************************


 EXECUTION OF GAMESS BEGUN 10:33:03 LT  11-APR-1999

            ECHO OF THE FIRST FEW INPUT CARDS -
 INPUT CARD>          ! EXAM01.                                                
             
 INPUT CARD>          !    1-A-1 CH2    RHF geometry optimization using GAMESS. 
            
 INPUT CARD>          !                                                        
             
 INPUT CARD>          !    Although internal coordinates are used (COORD=ZMAT), 
            
 INPUT CARD>          !    the optimization is done in Cartesian space 
(NZVAR=0).           
 INPUT CARD>          !    This run uses a criterion (OPTTOL) on the gradient  
             
 INPUT CARD>          !    which is much tighter than is normally used.        
             
 INPUT CARD>          !                                                        
             
 INPUT CARD>          !    This job tests the sp integral module, the RHF 
module,           
 INPUT CARD>          !    and the geometry optimization module.               
             
 INPUT CARD>          !                                                        
             
 INPUT CARD>          !    Using the default search METHOD=BAKER,              
             
 INPUT CARD>          !    FINAL E= -37.2322678015, 8 iters, RMS grad= 
0.0264306            
 INPUT CARD>          !    FINAL E= -37.2318195361, 7 iters, RMS grad= 
0.0296458            
 INPUT CARD>          !    FINAL E= -37.2376406751, 7 iters, RMS grad= 
0.0048057            
 INPUT CARD>          !    FINAL E= -37.2379999550, 5 iters, RMS grad= 
0.0016208            
 INPUT CARD>          !    FINAL E= -37.2380394849, 6 iters, RMS grad= 
0.0001985            
 INPUT CARD>          !    FINAL E= -37.2380397693, 5 iters, RMS grad= 
0.0000010            
 INPUT CARD>          !                                                        
             
 INPUT CARD>           $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE COORD=ZMT NZVAR=0 
$END            
 INPUT CARD>           $SYSTEM TIMLIM=2 MEMORY=100000 $END                     
             
 INPUT CARD>           $STATPT OPTTOL=1.0E-5  $END                             
             
 INPUT CARD>           $BASIS  GBASIS=STO NGAUSS=2 $END                        
             
 INPUT CARD>           $GUESS  GUESS=HUCKEL $END                               
             
 INPUT CARD>           $DATA                                                   
             
 INPUT CARD>          Methylene...1-A-1 state...RHF/STO-2G                     
             
 INPUT CARD>          Cnv  2                                                   
             
 INPUT CARD>                                                                   
             
 INPUT CARD>          C                                                        
             
 INPUT CARD>          H  1 rCH                                                 
             
 INPUT CARD>          H  1 rCH  2 aHCH                                         
             
 INPUT CARD>                                                                   
             
 INPUT CARD>          rCH=1.09                                                 
             
 INPUT CARD>          aHCH=110.0                                               
             
 INPUT CARD>           $END                                                    
             
    2000000 WORDS OF MEMORY AVAILABLE
 **** ERROR, NO $DATA GROUP WAS FOUND


 EXECUTION OF GAMESS TERMINATED ABNORMALLY AT 10:33:03 LT  11-APR-1999

 STEP CPU TIME =     0.22 TOTAL CPU TIME =        0.2 (    0.0 MIN)
 TOTAL WALL CLOCK TIME=        0.2 SECONDS, CPU UTILIZATION IS 100.00%
           0 WORDS OF    DYNAMIC MEMORY USED
 STOP IN ABRT





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