Gomathi
tgomathi_goms@yahoo.co.in
Thank you so much. It is working.
Regards
Gomathi
On Mon Jun 18 '12 6:54pm, Thomas wrote
--------------------------------------
>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 YOU ARE USING OUTDATED VERSION OF THE PC GAMESS!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
>>>>>