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Re^6: MAXIMUM ALLOWED FORCE (FMAXT) = 10.000

guilherme
guycanella@gmail.com


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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