forked from lijiext/lammps
add mpi4py url and expand/update the python with MPI introduction
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@ -5,15 +5,17 @@ If you wish to run LAMMPS in parallel from Python, you need to extend
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your Python with an interface to MPI. This also allows you to
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make MPI calls directly from Python in your script, if you desire.
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We recommend use of mpi4py:
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We have tested this with mpi4py and pypar:
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* `PyPar <https://github.com/daleroberts/pypar>`_
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* `MPI for Python <https://mpi4py.readthedocs.io/>`_
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* `pypar <https://github.com/daleroberts/pypar>`_
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As of version 2.0.0 it allows passing a custom MPI communicator to
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the LAMMPS constructor, which means one can easily run one or more
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We recommend the use of mpi4py as it is the more complete MPI interface,
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and as of version 2.0.0 mpi4py allows passing a custom MPI communicator
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to the LAMMPS constructor, which means one can easily run one or more
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LAMMPS instances on subsets of the total MPI ranks.
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To install mpi4py (version mpi4py-2.0.0 as of Oct 2015), unpack it
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To install mpi4py (version mpi4py-3.0.3 as of Nov 2019), unpack it
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and from its main directory, type
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