74 lines
2.5 KiB
ReStructuredText
74 lines
2.5 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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* Get a command prompt by going to Start->Run... ,
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then typing "cmd".
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* Move 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", where
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in.file 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 packages. To run with
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4 threads, you can type this:
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.. code-block:: bash
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lmp -in in.lj -pk omp 4 -sf omp
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----------
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For the MPI executable, which allows you to run LAMMPS under Windows
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in parallel, follow these steps.
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Download and install a compatible MPI library binary package:
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* for 32-bit Windows: `mpich2-1.4.1p1-win-ia32.msi <http://download.lammps.org/thirdparty/mpich2-1.4.1p1-win-ia32.msi>`_
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* for 64-bit Windows: `mpich2-1.4.1p1-win-x86-64.msi <http://download.lammps.org/thirdparty/mpich2-1.4.1p1-win-x86-64.msi>`_
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The LAMMPS Windows installer packages will automatically adjust your
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path for the default location of this MPI package. After the
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installation of the MPICH2 software, it needs to be integrated into
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the system. For this you need to start a Command Prompt in
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*Administrator Mode* (right click on the icon and select it). Change
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into the MPICH2 installation directory, then into the sub-directory
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**bin** and execute **smpd.exe -install**\ . Exit the command window.
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* Get a new, regular command prompt by going to Start->Run... ,
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then typing "cmd".
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* Move to the directory where you have your input file
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(e.g. by typing: cd "Documents").
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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
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mpiexec -np 4 lmp -in in.file
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where in.file is the name of your LAMMPS input script. For the latter
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case, you may be prompted to enter the password that you set during
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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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The parallel executable can also run on a single processor by typing
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something like this:
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.. code-block:: bash
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lmp -in in.lj
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Note that the parallel executable also includes OpenMP
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multi-threading, which can be combined with MPI using something like:
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.. code-block:: bash
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mpiexec -localonly 2 lmp -in in.lj -pk omp 2 -sf omp
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