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Re^2: Error about RSURFACE:GRADIENT OUT OF RANGE

Alex Granovsky
gran@classic.chem.msu.su


Dear Professor Fumihito Mohri,

I'd strongly recommend you to recast your test job as a scan in DLC coordinates.
DLc scans are much more numerically stable and this is recommended way
of doing scans with modern versions of Firefly.

Attached to this post please find modified input and output files for
your system

Hope this helps.

Kind regards,
Alex Granovsky





On Mon Jul 16 '18 5:52pm, Fumihito Mohri wrote
----------------------------------------------
>I found a new fact for the input file of input.zmt

>A revised file with HESS=CALC (IFREEZ(1)=10,VECT1(10)=1) do not give GRADIENT OUT OF RANGE
>and runs normally. This job is very time consuming.  On the other hand, Hartee-Fock calculation  with  HESS=CALC (i.e.DFTTYP=B3LYP1 is deleted) is not time consuming, due to that  RECONDITIONED CONJUGATED GRADIENT SOLVER works.

>F. Mohri
>--------------------------------------------------------

>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.htmlhttp://classic.chem.msu.su/gran/gamess/scan.htmlhttp://classic.chem.msu.su/gran/gamess/scan.htmlhttp://classic.chem.msu.su/gran/gamess/scan.htmlhttp://classic.chem.msu.su/gran/gamess/scan.htmlhttp://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 1955 kb attachment
[ test_scan_dlc.rar ] Sample scan using DLCs


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