Zahra,
Can you email me off the list your prmtop/inpcrd to take a look? There
shouldn't be such error messages any more after our recent updates.
Did you patch all updates and pass the tests for AmberTools 13?
Ray
On Jun 4, 2014 6:01 AM, "Jason Swails" <jason.swails.gmail.com> wrote:
> On Tue, 2014-06-03 at 13:17 -0700, zahra khatti wrote:
> > AmberTools13
>
> I'm not sure what the "correct" fix for this problem is. You can try
> googling the error message, which will bring up previous threads that
> may help you solve the problem.
>
> You can also try increasing the maxnba estimate in
> $AMBERHOME/AmberTools/src/pbsa/pb_init.F90 (look at line 215) if none of
> the suggestions from past email threads work.
>
> You can print out the value of eclose + pclose + sclose + nclose + cntr
> as well as maxnba in pb_list.F90 (~line 699) to see how much bigger you
> need to make maxnba.
>
> If none of these work, I'll have to defer to a PBSA developer.
>
> Good luck,
> Jason
>
> --
> Jason M. Swails
> BioMaPS,
> Rutgers University
> Postdoctoral Researcher
>
>
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Received on Wed Jun 04 2014 - 11:00:05 PDT
