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Re^8: MAXIMUM ALLOWED FORCE (FMAXT) = 10.000

guilherme
guycanella@gmail.com


Ok! Let me explain first:

I vary a dihedral of a polystyrene with four monomers, freez the dihedral and optimize the conformation. I'm varying the dihedral from three degrees. But in the 249 degree firefly give that error.

The input is:

$system timlim=500 memory=300000000 $end
$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


----------------------------------------------
>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!


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