Dear Amber developers, mainly Jason,
the error message printed by MMPBSA.py.MPI in case of an ImportError of
mpi4py is improvable. Consider:
$ MMPBSA.py.MPI
Fatal Error: I could not find the Python MPI package (mpi4py)! This
means that
it could not be built during the standard AmberTools
installation.
Check $AMBERHOME/src/AmberTools/mpi4py_install.log for errors.
The actual error in this case was not that mpi4py was not built, but
there was a binary incompatibility:
from mpi4py import MPI
ImportError:
/apps11/bioinfp/amber12_centos58_intel1213_openmpi16/amber12/bin/mpi4py/MPI.so:
undefined symbol: PyExc_BaseException
The original error message was quite misleading. Hence, I think we
should not swallow the actual error message part of the ImportError
exception. Btw, in the path in "Check
$AMBERHOME/src/AmberTools/mpi4py_install.log for errors." 'src' and
'AmberTools' are mixed up.
Cheers,
Jan-Philip
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Received on Wed Aug 29 2012 - 02:30:02 PDT
