Author Topic: aoforce error: FORTRAN STOP problem too big for mo blocking  (Read 6756 times)

Stephan

  • Newbie
  • *
  • Posts: 5
  • Karma: +0/-0
aoforce error: FORTRAN STOP problem too big for mo blocking
« on: March 21, 2007, 11:06:40 AM »
Hello,
I'm currentry trying to calculate the lowest frequency eigenvalue of a medium sized compuound (88 atoms) using the keyword $les a 1 (no symmetry)
I already did this once with this very compound but got a negative value, so i used screwer and optimized it again. Optimization
converged, and i tried to start the eigenvalue calculation, but always get "FORTRAN STOP problem too big for mo blocking" after a little time.
I optimized with b-p RI-DFT/SV(P) and do the force calc on the same level. grid is m3 and scfconv 6.
I have no idea where the problem is, as it already worked one time.
Thanks in advance,
stephan.

antti_karttunen

  • Sr. Member
  • ****
  • Posts: 216
  • Karma: +1/-0
Re: aoforce error: FORTRAN STOP problem too big for mo blocking
« Reply #1 on: March 22, 2007, 09:36:18 PM »
I have never encountered your problem, so this just a wild guess:

How much memory are you allocating for aoforce in $maxcor? Could a larger $maxcor value help? I admit it is weird that you have already calculated the system successfully one time and now it won't work. Maybe there is something strange in the control file? How about copying the optimized coordinates to a new directory and giving it a fresh start: define -> ridft for MOs -> add $les to control -> aoforce

Stephan

  • Newbie
  • *
  • Posts: 5
  • Karma: +0/-0
Re: aoforce error: FORTRAN STOP problem too big for mo blocking
« Reply #2 on: March 23, 2007, 09:47:35 AM »
played a little with $maxcor, but actually that doesn't seem to be the problem, so im trying out to start it over with the optimized coords.
thanks for the help, ill keep you informed  :)

Stephan

  • Newbie
  • *
  • Posts: 5
  • Karma: +0/-0
Re: aoforce error: FORTRAN STOP problem too big for mo blocking
« Reply #3 on: March 23, 2007, 10:17:35 AM »
just set up a new calculation with a fresh define and ridft on my optimized coords and seems to work.
thanks for your help !