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Re: Running punch file for incomplete calculation

Pedro Silva
pedros@ufp.edu.pt


On Sat Apr 11 '15 1:24pm, Amir Nasser Shamkhali wrote
-----------------------------------------------------
>Dear All
>My calculation has been crashed due to disconnection of electric current. How can I run that file again using punch file? Thanks for your attention.
>

If the disconnected job was an optimization, you should open your punch file using your favorite text editor, and look for the last $VEC group. Copy those lines to your input file , as incorporate the coordinates printed immediately before that $VEC group into an updated $DATA group. Be sure to delete the "old" coordinates from the original $DATA group in the input file. Then, add a $GUESS guess=moread $END  line, to direct Firefly to read the pasted $VEC group. If your job is has  SCFTYP=UHF, you should also input the number of orbitals in the $GUESS line as  norb=

If the disconnected job was RUNTYP=HESSIAN, you should also paste the $VIB group present in the end of the punch file. Do not forget to end an $END line in the end of the pasted $VIB section.

You cannot restart RUNTYP=ENERGY jobs from the PUNCH file, as the $VEC groups are only punched at the end of the energy computations.

I hope that helps!

Pedro S.


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