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4.4. Running LAMMPS on Windows

To run a serial (non-MPI) executable, follow these steps:

  • Install a LAMMPS installer package from https://packages.lammps.org/windows.html

  • Open the “Command Prompt” or “Terminal” app.

  • Change to the directory where you have your input script, (e.g. by typing: cd “Documents”).

  • At the command prompt, type “lmp -in in.file.lmp”, where in.file.lmp 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 and KOKKOS packages. To run with 4 threads, you can type this:

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 Using LAMMPS-GUI.

For the MS-MPI executables, which allow you to run LAMMPS under Windows in parallel using MPI rather than multi-threading, follow these steps.

Download and install the MS-MPI runtime package msmpisetup.exe from https://www.microsoft.com/en-us/download/details.aspx?id=105289 (Note that the msmpisdk.msi is only required for compilation of LAMMPS from source on Windows using Microsoft Visual Studio). After installation of MS-MPI perform a reboot.

Then you can run the executable in serial like in the example above or in parallel using MPI with one of the following commands:

mpiexec -localonly 4 lmp -in in.file.lmp
mpiexec -np 4 lmp -in in.file.lmp

where in.file.lmp 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.

Note that the parallel executable also includes OpenMP multi-threading through both the OPENMP and the KOKKOS package, which can be combined with MPI using something like:

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

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).