On Thu, Jun 09, 2011, hanlu0366 wrote:
>
> I am trying to run a minimization of a solid organical molecuar crystal
> . In it ,each monomer embraces 20 atoms. The structure is Triclinic .
> I established a 5*10*4 supercell containing 20000 atoms. when excuting
> process of minimization,I
> came accross the fllowing error :
>
> * NB pairs 13761 38869173 exceeds capacity ( 38880000)
> SIZE OF NONBOND LIST = 38880000
> SANDER BOMB in subroutine nonbond_list
> Non bond list overflow!
> check MAXPR in locmem.f
We need more information. First, you are using an old version of sander, but
I'm unsure how old. But a 20000 atom system should not be giving this error.
What does your input file look like, and in particular, what value of "cut"
are you using?
....dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Jun 09 2011 - 10:00:03 PDT
