On Mon, Apr 6, 2015 at 11:05 PM, Abhishek TYAGI <atyagiaa.connect.ust.hk>
wrote:
> I am still waiting for the reply, error i am facing is related to
> MMPBSA.py.MPI
>
> Error: Only 'ensemble' mode supported in parallel.
>
Since currently only the 'ensemble' command benefits from MPI in
cpptraj, the only mode allowed by cpptraj.MPI is "ensemble". Somehow
your compilation of cpptraj must have been compiled with MPI. This can
be easily verified by running 'cpptraj'. If you see something like:
CPPTRAJ: Trajectory Analysis. V14.25 MPI
then somehow the serial version of cpptraj was overwritten with
cpptraj.MPI. Please tell us the exact commands you used to configure
and compile your Amber install.
-Dan
--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 307
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-6208 (Fax)
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Apr 06 2015 - 21:00:03 PDT
