"Todd J. Minehardt" writes:
>hi folks.....set up a simulation just as i always do, nothing fancy.....when i try to minimize it,
>i get the following message:
>
> EWALD BOMB in subroutine ew_recip/grid_weights
> nmine exceeds num_ks
> System must be very inhomogeneous. Cannot continue.
>Terminated
>logout
>
>the first lines in min.out are
>
> NSTEP ENERGY RMS GMAX NAME NUMBER
> 1 nan nan 3.3290E+10 CZ 11209
>
> BOND = 819.3590 ANGLE = 5097.4239 DIHED = 3670.0325
> VDWAALS = ************* EEL = nan HBOND = 0.0000
> 1-4 VDW = 5915.4236 1-4 EEL = 30333.7495 CONSTRAINT = 0.0000
You have atom overlaps (vdw and EEL are huge, bonded terms are reasonable).
I am guessing that the box size that you are using does not correspond
to the actual system's size. Try turning off PBC and ewald, and see if you
still have problems, that will help you know whether the overlaps are within
the box or due to box imaging.
Received on Fri Jul 13 2001 - 07:28:30 PDT
