[AMBER] MMPBSA.py.MPI: mpi4py not imported via LSF

From: Vlad Cojocaru <vlad.cojocaru.mpi-muenster.mpg.de>
Date: Thu, 7 Nov 2013 19:34:44 +0100

Dear all,

I managed to compile AMBER/MMPBSA.py.MPI on 2 different clusters using
the intel compiler and intel MPI2
However, when I submit jobs via LSF, it appears as if the mpi4py cannot
be imported on the compute nodes and I get the error below.

mpi4py seems to build OK ( no error in mpi4py_install.log)

Now I found this thread "http://archive.ambermd.org/201212/0204.html"
and did what Jason suggested ... see the second traceback below

Does anybody have any clue how to fix this ?

Best and thanks,

Traceback (most recent call last):
line 51, in <module>
     raise MMPBSA_Error('Could not import mpi4py package! Use serial
version '

Python 2.6.6 (r266:84292, Feb 21 2013, 19:26:11)
[GCC 4.4.7 20120313 (Red Hat 4.4.7-3)] on linux2
Type "help", "copyright", "credits" or "license" for more information.
>>> from mpi4py import MPI
Traceback (most recent call last):
   File "<stdin>", line 1, in <module>
ImportError: mpi4py/MPI.so: undefined symbol: MPI_Op_commutative

Dr. Vlad Cojocaru
Max Planck Institute for Molecular Biomedicine
Department of Cell and Developmental Biology
Röntgenstrasse 20, 48149 Münster, Germany
Tel: +49-251-70365-324; Fax: +49-251-70365-399
Email: vlad.cojocaru[at]mpi-muenster.mpg.de
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Received on Thu Nov 07 2013 - 11:00:02 PST
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