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Re: Running punch file for incomplete calculation

Pedro Silva

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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