PC GAMESS/Firefly-related discussion club

Learn how to ask questions correctly

Alex Granovsky
gran@classic.chem.msu.su

There is no way to punch $hess into output file.

However, I'd suggest you the following solution to get unique punch files:

Instead of running pcgamess.exe from inside FiCo, create and force FiCo to run a batch file (e.g. pcgamess.bat)

This batch file basically should call pcgamess.exe
passing to it all the command line options.
In addition, you can either pass -stdext option
(for more information on this option see the updated
list of command line options in the "Manuals" section),
or to set the environment variable PUNCH to some unique value.

Perhaps, it is a good idea to add -stdext switch to the Firefly's
command line generated by FiCo in one of its future versions :-)

Another idea is to check if specifying -stdext as the first item of the FiCo' directories list will do the work...

Best regards,
Alex Granovsky


On Fri Mar 20 '09 2:04pm, Enrico wrote
--------------------------------------
>Hi to all, i'm search the to have the $hess group in the output file, because all time i need to run a queque of jobs I can read only the last punch file so when i need to take the hessian matrix to restart the opt job i must put the hessian job as the last of the queque.
>Otherwise is there a manner to rename the punch file before start the next job in the queque?
>I use FiCo-Firefly Commander written by Pasquale Morvillo to run my pcgamess job.
>thanks in advance for your help!

[ This message was edited on Fri Mar 20 '09 at 5:49pm by the author ]