guilherme
guycanella@gmail.com
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!