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Re^5: Restarting incomplete RUNTYP=Hessian problem.

Thomas Pijper
thomaspijper@hotmail.com


Dear Amir,

I came across a few minor problems with your input file. Please note that lines should generally start with a space. This includes group names and "$END" declarations. (Exceptions exist though, such as the content of many formatted groups such as $DATA, $VEC.) Lines 77-82 of your input currently read:

 BR         35.0  -3.4407108487  -0.6745777410  -1.8315819046
 BR         35.0   1.1199778190   0.2535390554   1.9090023780
$END
$VEC
 1  1-9.17270308E-06-8.16998567E-05 3.91538767E-05 4.62247692E-05 4.50814035E-06
 1  2 2.10652805E-04-4.99658899E-04 5.01040213E-04-1.68158771E-04 3.05122918E-06

However, as explained above, lines 79 and 80 should start with a space:

 BR         35.0  -3.4407108487  -0.6745777410  -1.8315819046
 BR         35.0   1.1199778190   0.2535390554   1.9090023780
 $END
 $VEC
 1  1-9.17270308E-06-8.16998567E-05 3.91538767E-05 4.62247692E-05 4.50814035E-06
 1  2 2.10652805E-04-4.99658899E-04 5.01040213E-04-1.68158771E-04 3.05122918E-06

The same goes for the "$END" declaration at the end of your $VIB group.

One additional tip: you've specified "$CPHF MXCPIT=200". Note that this has no function for a numerical Hessian calculation, only for an analytical one.

I've attached the corrected input. (Edit: please see my next message for the attachment)


Kind regards,
Thom



On Sat Aug 6 '16 7:11pm, Amir Nasser Shamkhali wrote
----------------------------------------------------
>Dear Thom
>The input file is in attachment

>Many Thanks
>
>
>
>On Sat Aug 6 '16 4:20pm, Thomas Pijper wrote
>--------------------------------------------
>>Dear Amir,

>>Is it possible to share the problematic input, for example attach it to a message? Without it, it is difficult to tell what the problem is.
>>
>>
>>Kind regards,
>>Thom
>>
>>
>>
>>On Fri Aug 5 '16 11:05pm, Amir Nasser Shamkhali wrote
>>-----------------------------------------------------
>>>Dear Thom
>>>I wrote $END at the end of $VIB group. It seems that another keyword is necessary to consider only remaining atoms not all of atoms.

>>>Best wishes
>>>
>>>
>>>On Fri Aug 5 '16 9:31pm, Thomas Pijper wrote
>>>--------------------------------------------
>>>>Dear Amir,

>>>>Did you terminate the $VIB group you copied from IRCDATA with an " $END" line? When a numerical Hessian calculation is interrupted there is no opportunity for Firefly to write an " $END" line, so one will have to add one manually.
>>>>
>>>>
>>>>Kind regards,
>>>>Thom
>>>>
>>>>
>>>>
>>>
>>>
>>>
>>>>On Fri Aug 5 '16 2:07am, Amir Nasser Shamkhali wrote
>>>>----------------------------------------------------
>>>>>Dear All
>>>>>I run a RUNTYP=Hessian input for a 64-atom molecule. After calculation of IRCDTA for 52th atom, an electricity problem caused to shut down of my computer. Then I copied $VEC group from punch file and all of $VIB groups from old IRCDATA file. Also I used guess=moread option. When I run the input file again, an error message appears at the end of output file which means that there are not data of all atoms in $VIB group. There are data of 52 atoms in old IRCDATA file. Now at the end of out file this message appears:
>>>>>*** ERROR, EXPECTING IVIB, IATOM, ICOORD = 1  53  1
>>>>>  GOT JVIB, JATOM, JCOORD =  0  0  0
>>>>>INSPECT YOUR $VIB GROUP

>>>>>How can I sole this problem? I appreciate your help.

[ This message was edited on Sat Aug 6 '16 at 10:03pm by the author ]


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