On Fri, Feb 12, 2016 at 7:45 PM, Wesley Michael Botello-Smith <
wmsmith.uci.edu> wrote:
> Hello everyone,
> I am attempting to run the mpi version of MMPBSA on a centos system.
>
> I am running of newly downloaded and fully patched version of AMBER15,
> configured using -mpi and gnu. I am able to run other MPI modules of amber
> such as pmemd or sander, but MMPBSA.py.MPI crashes with the message:
>
> Traceback (most recent call last):
> File "/home/wesley/amber15mpi/bin/MMPBSA.py.MPI", line 59, 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.
>
> Running "pip list" I show that mpi4py (1.3.1) is installed.
>
> running pip -V reports:
>
> pip 7.1.2 from /cm/shared/apps/miniconda/lib/python2.7/site-packages
> (python 2.7)
>
> is there som
>
> ething special I need to do to help MMPBSA find mpi4py?
>
It may not be that MMPBSA.py.MPI can't find mpi4py, it may be that it
can't import it correctly. What is the output of the following command:
python -c "import mpi4py"
?
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Fri Feb 12 2016 - 17:30:04 PST
