Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 


Error - OPTIMIZATION ABORTED -- GRADIENT OUT OF RANGE (EFP with water)

Rahul Singh
rahulsn@iastate.edu

Hello Friends,
 
    I am facing one problem in completing the optimization of one geometry, which is dissolved in water. The molecule which I am studying has six conformers, of which three were successfully optimized. But I am having problem completing the simulation of the other three. Whatever I try, I always get the same error :

OPTIMIZATION ABORTED.
   -- GRADIENT OUT OF RANGE
   -- MAXIMUM ALLOWED FORCE (FMAXT) =   10.000

This system has the concerned molecule, which is surrounded by around 400 water fragments. I have also attached one input with this mail. I will be greatly thankful if anybody can help me figure out the problem in the input file.

Please help me figure out the problem with this input file.

- Rahul

 

This message contains the 601 kb attachment
[ inputfile.inp ] Optimization problem of a molecule in 400 fragments of water. The error is gradient out of range.

[ Previous ] [ Next ] [ Index ]           Tue Jan 7 '14 1:51am
[ Reply ] [ Edit ] [ Delete ]           This message read 1019 times