In my installation of amber12 parallel version, all serial and parallel
executables of cpptraj, sander, and MMPBSA.py(serial and .MPI) are located
in $AMBERHOME/bin dir...as well as the dir MMPBSA_mods is too located there
only..so the locations are same for everything...
However, as mpi4py was not installed with my system python installation, i
installed it manually using the distribution provided with Amber12
($AMBERHOME/AmberTools/src/mmpbsa/mpi4py-1.2 version) using the default
options given in mpi.cfg file..and an executable python-mpi was created in
/usr/local/lib/python2.6/dist-packages/mpi4py/bin/)..
The installation was successful as i ran test scripts given in test and
demo folders. But still, MMPBSA.py.MPI couldn't be run and i got the same
error as above...
Do i need to create a PATH or something?or copy the mpi-executable to
$amberhome/bin ( i did that too)...
Thanks
Asmi
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Received on Mon Jul 01 2013 - 23:30:02 PDT
