Re: Bug alert!!!

From: bora erdemli (boraerdemli_at_yahoo.com)
Date: Tue Jan 04 2005 - 01:13:37 CST

Dear All;

I need help about the following error occured during
simulation.

 Processor 0 Exiting: Called CmiAbort

 Reason: BUG ALERT: Stray PME grid charges
 detected!
 
 BUG ALERT: NAMD has detected a bug. Please notify
namd_at_ks.uiuc.edu.

 req_handle_abort called
 Fatal error on PE 0> BUG ALERT: Stray PME grid
charges
detected!
 
 BUG ALERT: NAMD has detected a bug. Please notify
 namd_at_ks.uiuc.edu.

I could visualize my system and everything seems to be
ok . I have some free charges around my system which I
did put them by using VMD autoionize plug-in in order
to neutralize the system. I made 10000 minimization by
using usual NAMD procedure no simulated annealing or
such modification.

--- Ioana Cozmuta <ioana73_at_gmail.com> wrote:

> Did you vizualize your trajectory? Do you have free
> charges
> (counterions) around your system? What system are
> you looking at? What
> was your equilibration procedure? Do you see the
> system splitting
>
> If you give more information I might be able to help
> if none else has
> a better idea.
>
> Ioana
>
>
> --
> Ioana Cozmuta, Ph.D.
> Eloret Corporation
> NASA Ames Research Center
> http://people.nas.nasa.gov/~ioana/
> w (650) 604-0993, h (408) 732-1399
> On Thu, 23 Dec 2004 23:06:32 -0800 (PST), bora
> erdemli
> <boraerdemli_at_yahoo.com> wrote:
> >
> > Dear All;
> >
> > After almost 2 ns simulation , I faced with the
> > following error and my simulation was stopped.
> > What could be the reason?
> >
> > best regards....
> >
> > ------------ Processor 0 Exiting: Called CmiAbort
> > ------------
> > Reason: BUG ALERT: Stray PME grid charges
> detected!
> >
> > BUG ALERT: NAMD has detected a bug. Please notify
> > namd_at_ks.uiuc.edu.
> >
> > req_handle_abort called
> > Fatal error on PE 0> BUG ALERT: Stray PME grid
> charges
> > detected!
> >
> > BUG ALERT: NAMD has detected a bug. Please notify
> > namd_at_ks.uiuc.edu.
> >
> > =====
> > Sabri Bora Erdemli
> > Koc University
> > Computational Science and Engineering
> > Research and Teaching Asistant
> > Koc Universitesi pk.218 34550
> > sariyer Istanbul/TURKEY
> > tel no: 02123381736
> > 05326512523
> >
> >
> > __________________________________
> > Do you Yahoo!?
> > Yahoo! Mail - You care about security. So do we.
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> >
>

=====
Sabri Bora Erdemli
Koc University
Computational Science and Engineering
Research and Teaching Asistant
Koc Universitesi pk.218 34550
sariyer Istanbul/TURKEY
tel no: 02123381736
          05326512523
 
 

                
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