On Tue, Oct 20, 2015 at 10:08 AM, Fabian gmail <fabian.glaser.gmail.com>
wrote:
> Great thanks!
>
> Only one more thing, I am trying to compile the MPI version on my MAC of
> MMPBSA.py.MPI, but despite I follow your instructions…. it fails:
>
> ==> sudo port install python27 py27-tkinter py27-mpi4py py27-matplotlib
>
> ---> Computing dependencies for python27
> ---> Cleaning python27
> ---> Computing dependencies for py27-tkinter
> ---> Cleaning py27-tkinter
> ---> Computing dependencies for py27-mpi4py
> ---> Cleaning py27-mpi4py
> ---> Computing dependencies for py27-matplotlib
> ---> Cleaning py27-matplotlib
> ---> Scanning binaries for linking errors
> ---> No broken files found.
>
> ==> MMPBSA.py.MPI
> Traceback (most recent call last):
> File "/Users/admin/Data/TOOLS/amber14/bin/MMPBSA.py.MPI", line 51, in
> <module>
> raise MMPBSA_Error('Could not import mpi4py package! Use serial
> version '
> MMPBSA_mods.exceptions.MMPBSA_Error: Could not import mpi4py package! Use
> serial version or install mpi4py.
>
What do the first couple lines of $AMBERHOME/bin/MMPBSA.py.MPI look like?
You are building mpi4py for Python 2.7 inside /opt/local/bin (built by
MacPorts). If configure is not picking that Python up as the default
Python interpreter, then having built that mpi4py won't matter.
Also, building mpi4py this way means you are using the MacPorts MPI install
(the one that's activated by "port activate mpi <choice>") -- if you are
using mpirun from a different MPI installation, that won't work, either.
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Tue Oct 20 2015 - 11:00:04 PDT
