On Tue, Jun 21, 2011, hanlu0366 wrote:
> I am sorry to disturb you. I want to inquire the echo ahout the result
> ahout the last problem . I try minimizing the crystal in accessories
> posted in my last email obeying your advice again , but it produced the
> wrong similar to the ones again .
Is the error just "similar" or is it "identical"? Can you answer the
questions I asked before:
> On Mon, Jun 13, 2011, hanlu0366 wrote:
> >
> > The fllowing result is sourcing from the parameters of locmem.f changed .
> > minimazation:
> >
> > * NB pairs 1385 6666506 exceeds capacity ( 6666666)
> > SIZE OF NONBOND LIST = 6666666
> > SANDER BOMB in subroutine nonbond_list
> > Non bond list overflow!
> > check MAXPR in locmem.f
> >
> Older message:
> > >
> > > * NB pairs 1385 6666506 exceeds capacity ( 6666666)
> > > SIZE OF NONBOND LIST = 6666666
> It is really quite odd that the "capacity" number has not changed. Are you
> sure that you recompiled the code after changing locmem.f, and that you are
> running the new executable? You might have locmem print out the value of
> maxpr (or maxpr_float) as soon as it is calculated, so you can follow what is
> happening.
> If you can't figure it out, you may need to post your prmtop and inpcrd files,
> so that we can see if we can reproduce the problem.
Please read the above message carefully, and try to respond to the questions
it raises.
...dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Jun 21 2011 - 08:30:04 PDT
