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Re: , Error about RSURFACE:GRADIENT OUT OF RANGE

Fumihito Mohri
qzg00677@nifty.com


his problem has been resolved.
---------------------------------------------------------------------------
As a result of further consideration, I came up with the following idea:

The result of “GRADIENT OUT OF RANGE” is reasonable, because that C5 and C6 are in
a benzene ring and their bond length of 1.390980 Angs is nearly eqiublium length.
In other words, choice of the bond  C5 - C6 may be not appropriate for an example
of RSURFACE calculation.

Instead, I chosen the bond  C10 - C21 as IVEC1.  This bond is 55th coordinate. Then IFREEZ(1)=55 and IVEC1(55)=1.
The calculation with this new input file normally ended and the result was reasonable
as a RSURFACE calculation.

EXECUTION OF FIREFLY TERMINATED NORMALLY 23:47:09 15-JUL-2018  

This input file  inputzmt55-4.inp  is attached.




On Sat Jul 14 '18 3:05pm, Fumihito Mohri wrote
----------------------------------------------
>Dear Firefly users

>I have tried RSURFACE calculation, using a sample file of input.zmt downloaded from
>the following site.

>http://classic.chem.msu.su/gran/gamess/scan.htmlhttp://classic.chem.msu.su/gran/gamess/scan.html
>        download additional samples

>This calculation gave extremely large gradient and then stopped abnormally(Firefly version is 8.20).

>    MAXIMUM GRADIENT = 29.2097047    RMS GRADIENT = 4.6972733
>      OPTIMIZATION ABORTED.
>    -- GRADIENT OUT OF RANGE
>    -- MAXIMUM ALLOWED FORCE (FMAXT) =   10.000

> ADDRESS 0x0077D6E1 HAS INITIATED PROGRAM ABORT BECAUSE OF FATAL ERROR(S)

>This error occurred at C5 and C6 which configure the variable of VECT1.

>Next, I added $SCF line written as;

>  $SCF DIIS=.T.  SOSCF=.F.  dirscf=.t. damp=.t. $END

>But, the same error as above occurred.

>Could you tell me how I can resolve the above problem.

>Best regards,
>F. Mohri

This message contains the 3 kb attachment
[ inputzmt55-4.inp ]


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