On Fri, Dec 04, 2020, divyabharathi korlepara wrote:
> I am trying to install parallel version of ambertools20. I
>followed the procedure given the amber20.pdf. I could install all the
>parallel codes expect MMPBSA.py.MPI.
>
> In the note section it was mentioned that, the installation
>depends on mpi4py build. I installed mpi4py using conda install mpi4py and
>it got installed. I used miniconda of ambertools for this purpose.
Did you download the conda python as in the default "run_cmake" script?
Or make any other changes to that file?
It should not be necessary to do "conda install mpi4py", since that
should have been installed by default. You might check things like
"which conda" and "which python" to see if you are potentially seeing
confusion or conflicts with various python installations you may have.
Finally: do you really need the parallel version here? How long does a
serial MMPBSA run take? How long does each snapshot take for your
system? (I'm trying to get a handle on what users' needs are, and where
we should focus our limited developers' efforts.)
....thanks...dac
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Received on Fri Dec 04 2020 - 08:30:03 PST
