On Mon, Apr 6, 2015 at 11:05 PM, Abhishek TYAGI <atyagiaa.connect.ust.hk>
wrote:
> Dear Experts,
>
>
> I am still waiting for the reply, error i am facing is related to
> MMPBSA.py.MPI
>
> Error: Only 'ensemble' mode supported in parallel.
>
We are still waiting for your reply to Dan's email. If you didn't get it,
you can find it here: http://archive.ambermd.org/201504/0018.html
Furthermore, this error message makes no sense to me since MMPBSA.py never
tries to use the "ensemble" command. So I really have no idea how this
error could possibly occur.
The errors you are reporting (igb=1 working while igb=5 does not, and the
ensemble error you reported above) are all problems that I have never seen
before. Nor can I come up with an explanation that would explain the
errors you are reporting.
However, if the problems are unique to MMPBSA.py.MPI, it's possible that
there is some weirdness in mpi4py that is causing the problems (I'm just
grasping at straws here). It could be caused by you using the wrong
"mpirun" (i.e., not one from the MPI you used to install Amber), it could
be an mpi4py bug, ... I'm not sure.
Do the parallel MMPBSA.py tests pass?
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Mon Apr 06 2015 - 21:00:02 PDT
