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Re^9: MAXIMUM ALLOWED FORCE (FMAXT) = 10.000

guilherme
guycanella@gmail.com


Hi Alexander, sorry about my absence. Well returning to previous problem to solve it, should I add the only the keywords

$ZMAT DLC=.T. AUTO=.T. $END

$ZMAT AUTOFV=.T. $END

in my input or there is another keyword to add?

Thank you a lot Alexander.



----------------------------------------------
>Dear Guilherme,

>consider use of relaxed PES scans in DLCs.

>This option is documented in manual. Please let me know if you need more info.

>Kind regards,
>Alex Granovsky
>
>
>On Wed Dec 11 '13 6:31am, guilherme wrote
>-----------------------------------------
>>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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