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add Python/MDI info the examples/mdi/README

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Steve Plimpton
2022-06-30 11:17:13 -06:00
parent 1c709eb1ef
commit aebf53679e
1 changed files with 23 additions and 4 deletions
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27
examples/mdi/README
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@ -30,9 +30,29 @@ cd src
make yes-mdi
make mode=shlib mpi
To use the serial_driver.py example you will need Python 3 with Numpy
and mpi4py available in your Python. Make sure LAMMPS and Python are
using same the same version of MPI.
-------------------------------------------------
Examples 4 and 5 that use Python scripts as MDI drivers. For this you
will need Python 3 with Numpy and mpi4py installed. Make sure LAMMPS
and Python/mpi4py are using same the same version of MPI.
You will also need MDI installed in your Python. You cannot use the
LAMMPS build of the MDI library for this, b/c LAMMPS builds MDI as a
static library, not shared, which Python requires.
You can install MDI in your Python via conda:
% conda install -c conda-forge pymdi=1.4.1
or via pip:
% pip install pymdi==1.4.1
It is likely fine to leave off the version number, to get the latest
MDI version. But to be safe, 1.4.1 is the version LAMMPS is currently
using.
-------------------------------------------------
5 example use-cases are explained below.
@ -40,7 +60,6 @@ In the first 3 examples, results running with MDI should be identical
to running without MDI (alone log files). Example #4 has no non-MDI
run. Example #5 results should match the non-MDI run of example #1.
-------------------------------------------------
-------------------------------------------------
* Example #1 = run ab initio MD (AIMD)