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