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.
I know this is super helpful.
All the best,
Jason
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.
>
> :-) Lachele
>
> Dr. B. Lachele Foley
> Complex Carbohydrate Research Center
> The University of Georgia
> Athens, GA USA
> lfoley.uga.edu
> http://glycam.ccrc.uga.edu
> _______________________________________________
> AMBER-Developers mailing list
> AMBER-Developers.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber-developers
>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Thu Mar 01 2012 - 10:30:03 PST
