On Thu, Feb 28, 2013 at 9:24 AM, Elise Duboué-Dijon <
elise.duboue-dijon.ens.fr> wrote:
> Dear Jason,
>
> Following your advices, we changed the amber12 code to be able to run it
> with systems that have more than 60 atom types.
>
How many atom types do you have _exactly_? The changes you made below
correspond to just 100 atom types...
Also, can you use pmemd instead of sander? pmemd does not suffer from this
limitation. (As a note, I implemented the changes in the RCW: WARNING
comment block at the top of parms.F90 for the upcoming Amber version).
Can you re-compile with the "-g" flag to add debug symbols? (You should be
able to configure with the -debug flag), and re-run. Hopefully that will
provide a backtrace so we know where the segfault is occurring.
Thanks,
Jason
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Thu Feb 28 2013 - 07:30:03 PST
