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update and correct description of running LAMMPS on Windows

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Axel Kohlmeyer
2024-09-25 12:29:26 -04:00
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doc/src/Run_windows.rst
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@ -3,71 +3,70 @@ Running LAMMPS on Windows
To run a serial (non-MPI) executable, follow these steps: To run a serial (non-MPI) executable, follow these steps:
* Get a command prompt by going to Start->Run... , * Install a LAMMPS installer package from https://packages.lammps.org/windows.html
then typing "cmd". * Open the "Command Prompt" or "Terminal" app.
* Move to the directory where you have your input script, * Change to the directory where you have your input script,
(e.g. by typing: cd "Documents"). (e.g. by typing: cd "Documents").
* At the command prompt, type "lmp -in in.file", where * At the command prompt, type "lmp -in in.file.lmp", where
in.file is the name of your LAMMPS input script. ``in.file.lmp`` is the name of your LAMMPS input script.
Note that the serial executable includes support for multi-threading Note that the serial executable includes support for multi-threading
parallelization from the styles in the OPENMP packages. To run with parallelization from the styles in the OPENMP and KOKKOS packages.
4 threads, you can type this: To run with 4 threads, you can type this:
.. code-block:: bash .. code-block:: bash
lmp -in in.lj -pk omp 4 -sf omp lmp -in in.lj.lmp -pk omp 4 -sf omp
lmp -in in.lj.lmp -k on t 4 -sf kk
Alternately, you can also install a package with LAMMPS-GUI included and
open the LAMMPS-GUI app (the package includes the command line version
of LAMMPS as well) and open the input file in the GUI and run it from
there. For details on LAMMPS-GUI, see :doc:`Howto_lammps_gui`.
---------- ----------
For the MPI executable, which allows you to run LAMMPS under Windows For the MS-MPI executables, which allow you to run LAMMPS under Windows
in parallel, follow these steps. in parallel using MPI rather than multi-threading, follow these steps.
Download and install a compatible MPI library binary package: Download and install the MS-MPI runtime package ``msmpisetup.exe`` from
https://www.microsoft.com/en-us/download/details.aspx?id=105289 (Note
* for 32-bit Windows: `mpich2-1.4.1p1-win-ia32.msi <https://download.lammps.org/thirdparty/mpich2-1.4.1p1-win-ia32.msi>`_ that the ``msmpisdk.msi`` is **only** required for **compilation** of
* 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>`_ LAMMPS from source on Windows using Microsoft Visual Studio). After
installation of MS-MPI perform a reboot.
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 Then you can run the executable in serial like in the example above
or in parallel using MPI with one of the following commands: or in parallel using MPI with one of the following commands:
.. code-block:: bash .. code-block:: bash
mpiexec -localonly 4 lmp -in in.file mpiexec -localonly 4 lmp -in in.file.lmp
mpiexec -np 4 lmp -in in.file mpiexec -np 4 lmp -in in.file.lmp
where in.file is the name of your LAMMPS input script. For the latter where ``in.file.lmp`` is the name of your LAMMPS input script. For the
case, you may be prompted to enter the password that you set during latter case, you may be prompted to enter the password that you set
installation of the MPI library software. during installation of the MPI library software.
In this mode, output may not immediately show up on the screen, so if 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 your input script takes a long time to execute, you may need to be
patient before the output shows up. patient before the output shows up.
The parallel executable can also run on a single processor by typing Note that the parallel executable also includes OpenMP multi-threading
something like this: through both the OPENMP and the KOKKOS package, which can be combined
with MPI using something like:
.. code-block:: bash .. code-block:: bash
lmp -in in.lj mpiexec -localonly 2 lmp -in in.lj.lmp -pk omp 2 -sf omp
mpiexec -localonly 2 lmp -in in.lj.lmp -kokkos on t 2 -sf kk
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
MPI parallelization will work for *all* functionality in LAMMPS and in
many cases the MPI parallelization is more efficient than
multi-threading since LAMMPS was designed from ground up for MPI
parallelization using domain decomposition. Multi-threading is only
available for selected styles and implemented on top of the MPI
parallelization. Multi-threading is most useful for systems with large
load imbalances when using domain decomposition and a smaller number
of threads (<= 8).