Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 



Re^7: MAXIMUM ALLOWED FORCE (FMAXT) = 10.000

Alex Granovsky
gran@classic.chem.msu.su


Dear guilherme,

could you paste your input file here?

All the best,
Alex Granovsky





On Wed Dec 11 '13 2:07am, guilherme wrote
-----------------------------------------
>Yeah, it's strange because I'm using the version 8.0.0 build number 8240...
>
>
>----------------------------------------------
>>Hi,

>>to use this keyword you must be using official Firefly v. 8.0.0 build # 8240 or above.

>>Kind regards,
>>Alex Granovsky
>>
>>
>>
>>On Tue Dec 10 '13 5:45am, guilherme wrote
>>-----------------------------------------
>>>Well, it's strange. I just copied and pasted the keyword that
>>>you gave me and then Firefly gave the error:

>>> ***** ERROR IN $STATPT INPUT *****

>>> ADDRESS 0x0937C05C HAS INITIATED PROGRAM ABORT BECAUSE OF FATAL ERROR(S)
>>>
>>>
>>>---------------------------------------------
>>>>Hi,

>>>>you need to put

>>>>

 $statpt fmaxt=1000 $end

>>>>or any other large number.

>>>>You also need to examine your starting geometry because
>>>>large gradient may indicate some problems with molecular
>>>>geometry.

>>>>Kind regards,
>>>>Alex Granovsky
>>>>
>>>>
>>>>On Sat Dec 7 '13 5:04am, guilherme wrote
>>>>----------------------------------------
>>>>>Do I put "FMAXT=.f."  ?
>>>>>
>>>>>
>>>>>---------------------------------------------
>>>>>>Hi,

>>>>>>you can specify non-default FMAXT in the $STATPT input group.
>>>>>>The default value of FMAXT is 10.0

>>>>>>Kind regards,
>>>>>>Alex Granovsky
>>>>>>
>>>>>>
>>>>>>
>>>>>>
>>>>>>On Sat Dec 7 '13 2:30am, guilherme wrote
>>>>>>----------------------------------------
>>>>>>>Well guys, I have a little problem:

>>>>>>>>OPTIMIZATION ABORTED.
>>>>>>>>    -- GRADIENT OUT OF RANGE
>>>>>>>>    -- MAXIMUM ALLOWED FORCE (FMAXT) =   10.000

>>>>>>>and yes, I've already added the keyword

>>>>>>>$statpt DXMAX=0.1 TRUPD=.f. $end

>>>>>>>but the error persists. Could anyone help me?

>>>>>>>My input is:

>>>>>>> $contrl runtyp=optimize coord=zmt nzvar= 183 $end
>>>>>>> $basis  gbasis=N31 ngauss=6 $end
>>>>>>> $statpt dxmax=0.1 trupd=.f. $end
>>>>>>> $statpt opttol=1d-5 nstep=1000 ifreez(1)=6 $end
>>>>>>> $data

>>>>>>>Thank you!


[ Previous ] [ Next ] [ Index ]           Wed Dec 11 '13 3:25am
[ Reply ] [ Edit ] [ Delete ]           This message read 522 times