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Re^3: $RSTART related question

Alex Granovsky
gran@classic.chem.msu.su


Dear Stepan,

these two files are identical. Restart information is considered as
very important hence Firefly generates two copy of of restart files
when idump=2. You can use any of these files. If you set idump=1 then
a single restart file (RESTART) will be generated.

Kind regards,
Alex Granovsky


On Fri Mar 13 '15 11:19am, Stepan wrote
---------------------------------------
>Dear Alex,
>Thank you, now it makes sense.
>One more question, if I have two RESTART files,
>should I put them both in the input file and if yes,
>in which sequence?
>p.s. Files are named RESTART1 and RESTART2.
>
>
>On Thu Mar 12 '15 10:25pm, Alex Granovsky wrote
>-----------------------------------------------
>>Dear Stepan,

>>Sorry if instructions are not clear enough.

>>Actually, you need to pick up the initial input file,
>>then add the entire $RSTART group to the initial input file
>>and add the $STATPT IREST=2 $END command to the input file.
>>Note, these two are the only required modifications of
>>the input file! Then you run your updated input and this
>>will restart a job.
>>
>>
>>Kind regards,
>>Alex Granovsky
>>
>>
>>
>>
>>On Wed Mar 11 '15 10:47pm, Stepan wrote
>>---------------------------------------
>>>Dear Sirs,
>>>I would like to continue cluster calculation using $RSTART.
>>>After adding $STATPT IDUMP=2 I got a RESTART file, than I added
>>>a $STATPT IREST=2 $END in the end of RESTART file, and ran it.
>>>In other words, I have run the RESTART file with following structure  
>>> $RSTART
>>>.
>>>.
>>>.
>>> $END
>>> $STATPT IREST=2 $END

>>>After first run it did not like that I still have PUNCH file, I deleted
>>>PUNCH file and ran again, but firefly said that there is no $DATA group
>>>in the file, which is surprising because in manual said "Another method
>>>to restart a geometry optimization is to add the entire $RSTART group
>>>(and only this group)".
>>>
>>>Could you help me?


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