74 lines
2.5 KiB
ReStructuredText
74 lines
2.5 KiB
ReStructuredText
Running LAMMPS on Windows
|
|
=========================
|
|
|
|
To run a serial (non-MPI) executable, follow these steps:
|
|
|
|
* Get a command prompt by going to Start->Run... ,
|
|
then typing "cmd".
|
|
* Move to the directory where you have your input script,
|
|
(e.g. by typing: cd "Documents").
|
|
* At the command prompt, type "lmp -in in.file", where
|
|
in.file is the name of your LAMMPS input script.
|
|
|
|
Note that the serial executable includes support for multi-threading
|
|
parallelization from the styles in the OPENMP packages. To run with
|
|
4 threads, you can type this:
|
|
|
|
.. code-block:: bash
|
|
|
|
lmp -in in.lj -pk omp 4 -sf omp
|
|
|
|
----------
|
|
|
|
For the MPI executable, which allows you to run LAMMPS under Windows
|
|
in parallel, follow these steps.
|
|
|
|
Download and install a compatible MPI library binary package:
|
|
|
|
* for 32-bit Windows: `mpich2-1.4.1p1-win-ia32.msi <https://download.lammps.org/thirdparty/mpich2-1.4.1p1-win-ia32.msi>`_
|
|
* for 64-bit Windows: `mpich2-1.4.1p1-win-x86-64.msi <https://download.lammps.org/thirdparty/mpich2-1.4.1p1-win-x86-64.msi>`_
|
|
|
|
The LAMMPS Windows installer packages will automatically adjust your
|
|
path for the default location of this MPI package. After the
|
|
installation of the MPICH2 software, it needs to be integrated into
|
|
the system. For this you need to start a Command Prompt in
|
|
*Administrator Mode* (right click on the icon and select it). Change
|
|
into the MPICH2 installation directory, then into the subdirectory
|
|
**bin** and execute **smpd.exe -install**\ . Exit the command window.
|
|
|
|
* Get a new, regular command prompt by going to Start->Run... ,
|
|
then typing "cmd".
|
|
* Move to the directory where you have your input file
|
|
(e.g. by typing: cd "Documents").
|
|
|
|
Then you can run the executable in serial like in the example above
|
|
or in parallel using MPI with one of the following commands:
|
|
|
|
.. code-block:: bash
|
|
|
|
mpiexec -localonly 4 lmp -in in.file
|
|
mpiexec -np 4 lmp -in in.file
|
|
|
|
where in.file is the name of your LAMMPS input script. For the latter
|
|
case, you may be prompted to enter the password that you set during
|
|
installation of the MPI library software.
|
|
|
|
In this mode, output may not immediately show up on the screen, so if
|
|
your input script takes a long time to execute, you may need to be
|
|
patient before the output shows up.
|
|
|
|
The parallel executable can also run on a single processor by typing
|
|
something like this:
|
|
|
|
.. code-block:: bash
|
|
|
|
lmp -in in.lj
|
|
|
|
Note that the parallel executable also includes OpenMP
|
|
multi-threading, which can be combined with MPI using something like:
|
|
|
|
.. code-block:: bash
|
|
|
|
mpiexec -localonly 2 lmp -in in.lj -pk omp 2 -sf omp
|
|
|