On Wed, Dec 12, 2012 at 3:14 AM, marawan hussain
<marawanhussain.yahoo.com>wrote:
> Dear AMBER users,
> I'm trying to run an MMPBSA.py.MPI calculations but i'm getting this error:
> "Fatal Error: I could not find the Python MPI package (mpi4py)! This means
> that
> it could not be built during the standard AmberTools
> installation.
> Check $AMBERHOME/src/AmberTools/mpi4py_install.log for
> errors."
> I have checked this file and i'm getting the attached log file.
> As i can understand from previous post it's an import error. Is there's a
> way to turn around this error, for example can we explicitly import the
> mpi4py somehow.
>
I'm not sure what you mean by "explicitly import mpi4py" -- it is
explicitly imported in MMPBSA.py.MPI. There are a number of reasons this
may have happened -- perhaps you are not using the mpirun from the same MPI
compilation as you built Amber with in the first place?
Another thing you can try is to go to $AMBERHOME/bin, load a Python
interpreter (i.e., just type "python" and enter), then type the command:
from mpi4py import MPI
And print the traceback that is printed here.
All the best,
Jason
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Dec 12 2012 - 05:00:02 PST
