diff --git a/examples/mdi/README b/examples/mdi/README index 4976e33f00..6ce83afe94 100644 --- a/examples/mdi/README +++ b/examples/mdi/README @@ -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)