Good catch. It turns out that this was indeed the case. There was an mpi
library that wasn't being loaded when run under the slurm queue. Thanks for
pointing me in the right direction.
-Wes
On Feb 12, 2016 5:05 PM, "Jason Swails" <jason.swails.gmail.com> wrote:
> 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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>
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Received on Sun Feb 14 2016 - 15:00:03 PST
