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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14328 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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python/README
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@ -39,7 +39,8 @@ scripts in the examples sub-directory:
trivial.py read/run a LAMMPS input script thru Python
demo.py invoke various LAMMPS library interface routines
simple.py mimic operation of examples/COUPLE/simple/simple.cpp
simple.py parallel example, mimicing examples/COUPLE/simple/simple.cpp
split.py parallel example
mc.py Monte Carlo energy relaxation wrapper on LAMMPS
gui.py GUI go/stop/temperature-slider to control LAMMPS
plot.py real-time temeperature plot with GnuPlot via Pizza.py
@ -77,30 +78,53 @@ The latter link is to the open-source version.
-------------------------------------------------------------------
Each example script has more documentation in the file that explains
how to use it and what it is doing.
You can run a particular script in either of the following ways:
% trivial.py in.trivial
% python -i trivial.py in.trivial
The former assumes that you have changed the first line of the script
to point to the Python installed on your box.
to point to the Python installed on your box and made the script
exectable (e.g. chmod +x trivial.py).
Run the Python scripts with the following LAMMPS input scripts and
arguments:
The example scripts take the following arguments. The in.* args are
LAMPS input scripts.
trivial.py in.trivial
demo.py
simple.py in.simple
simple.py in.simple # can run in parallel (see below)
split.py in.simple # can run in parallel (see below)
gui.py in.gui 100
plot.py in.plot 10 1000 thermo_temp
viz_tool.py in.viz 100 5000
vizplotgui_tool.py in.viz 100 thermo_temp
You can un-comment the Pypar calls if you want to run these in
parallel. Then, for example, you can type:
To run LAMMPS in parallel from Python, so something like this:
% mpirun -np 4 simple.py in.simple
% mpirun -np 4 python split.py in.simple
If you run simple.py as-is, this will invoke P instances of a
one-processor run, where both Python and LAMMPS will run on single
processors. Each running job will read the same input file, and write
to same log.lammps file, which isn't too useful.
However, if you have either the Pypar or mpi4py packages installed in
your Python, and uncomment the Pypar or mpi4py code in simple.py, then
the above commands will invoke 1 instance of a P-processor run. Both
Python and LAMMPS will run on P processors. The job will read the
input file and write a single log.lammps file.
The split.py script can also be run in parallel. It uses mpi4py
version 2.0.0 (or later), which makes it possible to pass a
communicator when creating the LAMMPS object and thus run multiple
instances of LAMMPS at the same time, each on a different subset of
MPI ranks. Or run LAMMPS on one subset and some other program on the
rest of the MPI ranks, concurrently. See comments in the split.py
script for more details.
% mpirun -np 4 trivial.py in.trivial
% mpirun -np 4 python trivial.py in.trivial
Each script has more documentation in the file that explains how to
use it and what it is doing.