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

Alex Granovsky
gran@classic.chem.msu.su


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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