On Mon, May 04, 2020, Sunita Patel wrote:
>
>With sander it has completed 33000 steps and is still running. When I was
>using sander.MPI I could run only 5500 steps and after that simulation was
>halting.
This clearly sounds like a problem that we would need to have the files
needed to reproduce the problem (prmtop, incprd, mdin, plus the number of
MPI threads you are using). But can you not just download AmberTools20
and try with that? Almost no one on the list will have easy access to the
2014 version of the codes, and it it certainly possible that you are just
finding a bug that has since been fixed.
[I've lost track of this thread: are you setting SHAKE in your
simulation?]
....dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon May 04 2020 - 06:00:04 PDT
