Subject: GAMESS

From: Arturas <[email-masked]>
Date: Sat, 18 Jan 2003 15:10:53 +0200

Hello, CCl'ers,

Seems like I've stucked on GAMESS input file preparation: standart
examples works fine. But my testsfails as there are problems reading
$DATA group, although I make it IDENTICAL to examples.

Tried using 'dos2unix' application, or prepare input files in Linux -
no help.
                       What the problem ????

Here is example of input and log:
input:
___________________________________________________________
 $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE COORD=ZMT NZVAR=0 $END
 $SYSTEM TIMLIM=2 MEMORY=100000 $END
 $STATPT OPTTOL=1.0E-5 $END
 $BASIS  GBASIS=STO NGAUSS=2 $END
 $GUESS  GUESS=HUCKEL $END
 $DATA
Methylene...1-A-1 state...RHF/STO-2G
C1 1
          
C
H  1 rCH
H  1 rCH  2 aHCH
          
rCH=1.09
aHCH=110.0
 $END
_________________________________________________________________
 
log:
_________________________________________________________________
 EXECUTION OF GAMESS BEGUN  6:51:06 CST 18-JAN-2003

            ECHO OF THE FIRST FEW INPUT CARDS -
 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>C1 1                                                                            
 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                                                                           
     100000 WORDS OF MEMORY AVAILABLE

     BASIS OPTIONS
     -------------
     GBASIS=STO          IGAUSS=       2      POLAR=NONE    
     NDFUNC=       0     DIFFSP=       F
     NPFUNC=       0      DIFFS=       F

     RUN TITLE
     ---------
 Methylene...1-A-1 state...RHF/STO-2G                                            

 THE POINT GROUP OF THE MOLECULE IS C1      
 THE ORDER OF THE PRINCIPAL AXIS IS     1
 A VALUE WAS GIVEN FOR A VARIABLE C        NOT FOUND IN THE Z-MATRIX.
 A VALUE WAS GIVEN FOR A VARIABLE H        NOT FOUND IN THE Z-MATRIX.
 A VALUE WAS GIVEN FOR A VARIABLE H        NOT FOUND IN THE Z-MATRIX.
 A VALUE WAS GIVEN FOR A VARIABLE RCH      NOT FOUND IN THE Z-MATRIX.
 A VALUE WAS GIVEN FOR A VARIABLE AHCH     NOT FOUND IN THE Z-MATRIX.
 RESUBMIT AFTER FIXING YOUR Z-MATRIX ERROR(S)
 EXECUTION OF GAMESS TERMINATED ABNORMALLY AT  6:51:06 CST 18-JAN-2003
 STEP CPU TIME =      .03 TOTAL CPU TIME =         .1 (     .0 MIN)
 TOTAL WALL CLOCK TIME=         .0 SECONDS, CPU UTILIZATION IS 100.00%
 0  WORDS OF DYNAMIC MEMORY USED
 *** ERROR TERMINATION *** IN COMPUTE PROCESS     0

DATA SERVER STATS: TOTAL DISTRIBUTED MEMORY USED (MEMDDI)=       0 MWORDS.
FIRST DATA SERVER'S MAXIMUM MEMORY=             0 WORDS, CPU=      .1 SECONDS.