Firefly and PC GAMESS-related discussion club
Learn how to ask questions correctly
Restarting incomplete RUNTYP=Hessian problem.
Amir Nasser Shamkhali
I run a RUNTYP=Hessian input for a 64-atom molecule. After calculation of IRCDTA for 52th atom, an electricity problem caused to shut down of my computer. Then I copied $VEC group from punch file and all of $VIB groups from old IRCDATA file. Also I used guess=moread option. When I run the input file again, an error message appears at the end of output file which means that there are not data of all atoms in $VIB group. There are data of 52 atoms in old IRCDATA file. Now at the end of out file this message appears:
*** ERROR, EXPECTING IVIB, IATOM, ICOORD = 1 53 1
GOT JVIB, JATOM, JCOORD = 0 0 0
INSPECT YOUR $VIB GROUP
How can I sole this problem? I appreciate your help.
Fri Aug 5 '16 2:07am
This message read 538 times