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Re^4: problem in optimizing the geometry

Gomathi
tgomathi_goms@yahoo.co.in


Dear Pavel,

Thank you for your suggestion. I will follow it and inform you.
I am trying to optimize and find the equilibrium geometry of the compound in B3LYP level.  In 631G level it was working but not in this above mentioned level.
It was running for 30min and then i got the output like that.

regards
gomathi

On Fri Jun 8 '12 1:22am, Pavel Strashnov wrote
----------------------------------------------
>Dear Gomathi,

>First of all I'll suggest to use DIIS instead of SOSCF. Try this:

>$scf fdiff=.false. diis=.t. soscf=.f. $end
>$contrl inttyp=HONDO icut=11 itol=30  $end

>Hope this helps.
>Unfortunately, there's not enough information about what are you trying to do and what exactly happens to your system.

>Kind regards,
>Pavel

>P.S. Consider using $scf dirscf=.t. $end unless you have reasons to perform conventional calculations instead of direct.
>
>
>
>On Thu Jun 7 '12 8:06pm, Gomathi wrote
>--------------------------------------
>>Dear Pavel,

>>This is my input
>> $CONTRL     SCFTYP=RHF  RUNTYP=OPTIMIZE  COORD=UNIQUE DFTTYP=B3LYP1    $END
>> $SYSTEM     TIMLIM=600  MEMORY=70000000    $END
>> $BASIS      GBASIS=N31   NGAUSS=6  NDFUNC=1  NPFUNC=1    $END
>> $STATPT     NSTEP=300    $END
>> $SCF        DAMP=.T.    SOSCF=.T. $END
>> $DATA

>>and my out put
>>
>>
>>CPU        TIME:   STEP =      0.00 ,  TOTAL =     1273.4 SECONDS (   21.2 MIN)
>> WALL CLOCK TIME:   STEP =      0.00 ,  TOTAL =     1891.3 SECONDS (   31.5 MIN)
>> CPU UTILIZATION:   STEP =      0.00%,  TOTAL =      67.33%
>>1          ***** FAILURE TO LOCATE STATIONARY POINT, SCF HAS NOT CONVERGED
>>     UPDATED HESSIAN, GEOMETRY, AND VECTORS WILL BE PUNCHED FOR RESTART

>> 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 YOU ARE USING OUTDATED VERSION OF THE PC GAMESS!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 22:30:45 LT   6-JUN-2012
>>     3174935 WORDS OF    DYNAMIC MEMORY USED

>> CPU        TIME:   STEP =      0.00 ,  TOTAL =     1273.4 SECONDS (   21.2 MIN)
>> WALL CLOCK TIME:   STEP =      0.00 ,  TOTAL =     1891.3 SECONDS (   31.5 MIN)
>> CPU UTILIZATION:   STEP =      0.00%,  TOTAL =      67.33%
>> STOP IN ABRT

>>pls give suggestion

>>regards
>>gomathi
>>
>>
>>
>>
>>
>>
>>On Wed Jun 6 '12 3:00pm, Pavel Strashnov wrote
>>----------------------------------------------
>>>Dear Gomathi,

>>>the input/output files could be really helpful.

>>>regards,
>>>Pavel.

>>>On Tue Jun 5 '12 5:32pm, Gomathi wrote
>>>--------------------------------------
>>>>Dear all,
>>>>I have a problem with optimizing the organic moiety which is have around 50 atoms in B3LYP1 level of calculation. I have optimized it in RHF/631G** and also MP2/631G** level, but the B3LYP1 level i cant able to run it.
>>>>the output i got is as follows

>>>> CPU        TIME:   STEP =      0.00 ,  TOTAL =       93.4 SECONDS (    1.6 MIN)
>>>> WALL CLOCK TIME:   STEP =      0.00 ,  TOTAL =       90.6 SECONDS (    1.5 MIN)
>>>> CPU UTILIZATION:   STEP =      0.00%,  TOTAL =     103.01%
>>>>1          ***** FAILURE TO LOCATE STATIONARY POINT, SCF HAS NOT CONVERGED
>>>>     UPDATED HESSIAN, GEOMETRY, AND VECTORS WILL BE PUNCHED FOR RESTART
>>>>
>>>>
>>>>actually i took the optimized geometry for this level. Where was i am missing? I am using i5-2450M processor with windows 7 home basic 64bit.
>>>>Please give me suggestions.

>>>>Thank you

>>>>Regards
>>>>gomathi  


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