Hi,
On Thu, Mar 01, 2012 at 01:24:03PM -0500, Jason Swails wrote:
> The example works for me with sander and sander.MPI and segfaults for
> pmemd, only, is this what others are seeing?
>
> As for pmemd, Ben Roberts and I threw a night into hunting this down at the
> Amber meeting without any success. The error surfaces in (I can't say it
> starts in) extra_pnts_nb14.F90, init_extra_pnts_nb14. The segfault occurs
> on a deallocate call (line 649) according to my debugger, but the error
> occurs earlier. Ben and I tried a lot of things to just see where the
> error was occurring, but the error occurred in a different place every time
> we tried something new.
Do these comments refer to bug 166 ?
http://bugzilla.ambermd.org/show_bug.cgi?id=166
scott
> On Thu, Mar 1, 2012 at 12:28 PM, B. Lachele Foley <lfoley.uga.edu> wrote:
>
> > Is the following expected behavior?
> >
> > 1. People include angle and torsion parameters for EP's in their parm
> > files.
> >
> > 2. Leap completely ignores them. (I read the code... really... it's
> > coded this way.)
> >
> > 3. As a bonus, despite EP's being included in the "Atom Types" list, leap
> > complains "(UNKNOWN ATOM TYPE: EP)".
> >
> > Leap does include bond, charge and Lennard-Jones params in prmtops.
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Received on Mon Apr 23 2012 - 19:00:03 PDT
