Firefly and PC GAMESS-related discussion club
Learn how to ask questions correctly
$RSTART related question
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
$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?
[ This message was edited on Wed Mar 11 '15 at 10:47pm by the author ]
Wed Mar 11 '15 10:47pm
This message read 438 times