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 something special I need to do to help MMPBSA find mpi4py?
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Received on Fri Feb 12 2016 - 17:00:02 PST
