Firefly and PC GAMESS-related discussion club

 
Learn how to ask questions correctly  
 
 

 

Alex Granovsky
gran@classic.chem.msu.su

Sorry I overlooked your message.

The sample file for relaxed scans in DLCs can be found here:

http://classic.chem.msu.su/gran/gamess/firefly_dlc_scans.rar


Hope this helps.

Kind regards,
Alex Granovsky


On Wed Dec 18 '13 6:15pm, guilherme wrote
-----------------------------------------
>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!