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Re^3: Restarting incomplete RUNTYP=Hessian problem.

Thomas Pijper
thomaspijper@hotmail.com


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.


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