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Re^4: problem in finding the charge density

Thomas
thomaspijper@hotmail.com


Dear Gomathi,

I notice that there are some typing mistakes in your input file. For example, "COORT" should be written "COORD" and "CHARG" should be "ICHARG". Also, IREST has the value "O", a letter instead of a zero.

Please try to run your input again after correcting these errors.


Kind regards,
Thom




On Mon Jun 18 '12 6:38pm, Gomathi wrote
---------------------------------------
>Dear Alex and Masoud,

>As per your suggestion i have split the input and run the program.
>But the problem is still there. My input is

>$CONTRL SCFTYP=ROHF RUNTYP=ENERGY COORT=ZMT NPRINT=7 NOSYM=0 PLTORB=.F. $END
> $CONTRL NZVAR=0 MAXIT=200 ICUT=11 INTTYP=HONDO CHARG=-1 MULT=2 LOCAL=NONE $END
> $CONTRL DFTTYP=B3LYP1 EXETYP=RUN IREST=O $END                                                                        
> $SYSTEM TIMLIM=2000 MEMORY=20000000 $END                                      
> $STATPT OPTTOL=1.0E-4 NSTEP=200 METHOD=QA HESS=READ $END                      
> $SCF SHIFT=.T. DAMP=.T. RSTRCT=.F. SOSCF=.F. FDIFF=.F. DIIS=.T. NCONV=4 $END                                                                
> $BASIS GBASIS=DZV NDFUNC=1 NFFUNC=0 NPFUNC=0 DIFFSP=.TRUE. DIFFS=.FALSE. $END                                                                          
> $GUESS GUESS=HUCKEL $END                                                      
> $ELPOT IEPOT=0 $END                                                          
> $CUBE CUBE=.TRUE. MESH=MEDIUM $END                                            
> $DATA                        
>   OPTIMIZATIONS  
>
>
>
>and my out put is

>**** ERROR READING INPUT GROUP $CONTRL   *****
> THE PROBLEM IS WITH THIS CARD, BEFORE OR NEAR THE $ POINTER
>  $CONTRL SCFTYP=ROHF RUNTYP=ENERGY COORT=ZMT NPRINT=7 NOSYM=0 PLTORB=.F. $END  
>                                          $

> LEGAL KEYWORDS FOR THIS GROUP ARE:
>  SCFTYP    RUNTYP    EXETYP    ICHARG    MULT      UNITS  
>  INTTYP    LOCAL     MAXIT     NPRINT    IREST     NORMF  
>  NORMP     ITOL      ICUT      NZVAR     NOSYM     GEOM    
>  MPLEVL    AIMPAC    ECP       PLTORB    MOLPLT    RPAC    
>  COORD     FRIEND    NOSO      CITYP     WIDE      OLDECP  
>  DFTTYP    D5        FSTINT    LEXCUT    REORDR    GENCON  
> ERROR IN $CONTRL INPUT - STOP

> WARNING! YOU ARE USING OUTDATED VERSION OF THE PC GAMESS!
> PLEASE CHECK PC GAMESS HOMEPAGE FOR INFORMATION ON UPDATES!
>
>
>
> EXECUTION OF GAMESS TERMINATED ABNORMALLY AT 19:27:17 LT  18-JUN-2012

> CPU        TIME:   STEP =      0.00 ,  TOTAL =        0.0 SECONDS (    0.0 MIN)
> WALL CLOCK TIME:   STEP =      0.41 ,  TOTAL =        0.4 SECONDS (    0.0 MIN)
> CPU UTILIZATION:   STEP =      0.00%,  TOTAL =       7.59%
> STOP IN ABRT

>I checked it again and again. I cant able to find the solution.
>Pls help me.

>Thanking you,

>Regards
>Gomathi
>
>
>
>
>On Mon Jun 18 '12 9:52am, Alex Granovsky wrote
>----------------------------------------------
>>Dear Gomathi,

>>Masoud is absolutely right in that each input line cannot be longer
>>than 80 symbols. However, it can span several lines and can be split
>>into several groups of the same name.

>>Kind regards,
>>Alex Granovsky
>>
>>
>>On Sun Jun 17 '12 9:45pm, Masoud Nahali wrote
>>---------------------------------------------
>>>>Dear Gomathi
>>>
>>>
>>>I am not sure about your problem even so please divide the first line of your input ($CONTRL) to two lines.
>>>Sometimes Firefly cannot read a long line as input. Try it and let us know your issue solved or not.

>>>Ciao, m

>>>----------------------------------------
>>>Masoud Nahali
>>>International School for Advanced Studies (SISSA)
>>>Babol University of Technology (NIT)
>>>masoud.nahali@gmail.com
>>>alum.sharif.edu/~m_nahali
>>>
>>>
>>>On Sun Jun 17 '12 5:32am, Gomathi wrote
>>>---------------------------------------
>>>>Dear all,

>>>>I am trying to find out the charge density of my compound. I used the following input command.
>>>>
>>>>
>>>> $CONTRL CHARG=-1 MULT=2 SCFTYP=ROHF RUNTYP=ENERGY LOCAL=NONE COORT=ZMT NZVAR=0 MAXIT=200 NPRINT=7 NOSYM=0 PLTORB=.F. EXETYP=RUN IREST=O $END
>>>> $CONTRL DFTTYP=B3LYP1 ICUT=11 INTTYP=HONDO $END                                                                          
>>>> $SYSTEM TIMLIM=2000 MEMORY=20000000 $END                                      
>>>> $STATPT OPTTOL=1.0E-4 NSTEP=200 METHOD=QA HESS=READ $END                      
>>>> $SCF SHIFT=.T. DAMP=.T. RSTRCT=.F. SOSCF=.F. FDIFF=.F. DIIS=.T. NCONV=4 $END                                                                
>>>> $BASIS GBASIS=DZV NDFUNC=1 NFFUNC=0 NPFUNC=0 DIFFSP=.TRUE. DIFFS=.FALSE. $END                                                                          
>>>> $GUESS GUESS=HUCKEL $END                                                      
>>>> $ELPOT IEPOT=0 $END                                                          
>>>> $CUBE CUBE=.TRUE. MESH=MEDIUM $END  

>>>>and my out put was
>>>>
>>>>
>>>>**** ERROR READING INPUT GROUP $CONTRL   *****
>>>> THE PROBLEM IS WITH THIS CARD, BEFORE OR NEAR THE $ POINTER
>>>>  $CONTRL ICHARG=-1 MULT=2 SCFTYP=ROHF RUNTYP=ENERGY LOCAL=NONE COORT=ZMT NZVAR=0
>>>>                                                                      $

>>>> LEGAL KEYWORDS FOR THIS GROUP ARE:
>>>>  SCFTYP    RUNTYP    EXETYP    ICHARG    MULT      UNITS  
>>>>  INTTYP    LOCAL     MAXIT     NPRINT    IREST     NORMF  
>>>>  NORMP     ITOL      ICUT      NZVAR     NOSYM     GEOM    
>>>>  MPLEVL    AIMPAC    ECP       PLTORB    MOLPLT    RPAC    
>>>>  COORD     FRIEND    NOSO      CITYP     WIDE      OLDECP  
>>>>  DFTTYP    D5        FSTINT    LEXCUT    REORDR    GENCON  
>>>> ERROR IN $CONTRL INPUT - STOP

>>>> WARNING! YOU ARE USING OUTDATED VERSION OF THE PC GAMESS!
>>>> PLEASE CHECK PC GAMESS HOMEPAGE FOR INFORMATION ON UPDATES!
>>>>
>>>>
>>>>
>>>> EXECUTION OF GAMESS TERMINATED ABNORMALLY AT 20:32:13 LT  15-JUN-2012

>>>> CPU        TIME:   STEP =      0.00 ,  TOTAL =        0.0 SECONDS (    0.0 MIN)
>>>> WALL CLOCK TIME:   STEP =      0.00 ,  TOTAL =        0.0 SECONDS (    0.0 MIN)
>>>> CPU UTILIZATION:   STEP =      0.00%,  TOTAL =    2215.16%
>>>> STOP IN ABRT
>>>>
>>>>
>>>>what i am missing here?
>>>>pls help me in giving suggestions.

>>>>thanking you

>>>>regards
>>>>gomathi                                        
>>>>

[ This message was edited on Mon Jun 18 '12 at 6:54pm by the author ]


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