How to run LAMMPS on Windows
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\(\renewcommand{\AA}{\text{Å}}\) These pages explain how to run LAMMPS once you have installed an executable or downloaded the source code and built an executable. The Commands doc page describes how input scripts are structured and the commands they can contain.
To run a serial (non-MPI) executable, follow these steps:
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: 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:
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 sub-directory bin and execute smpd.exe -install. Exit the command window.
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 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: Note that the parallel executable also includes OpenMP multi-threading, which can be combined with MPI using something like: mpiexec -localonly 2 lmp -in in.lj -pk omp 2 -sf omp What is LAMMPS shell?The LAMMPS Shell, lammps-shell is a program that functions very similar to the regular LAMMPS executable but has several modifications and additions that make it more powerful for interactive sessions, i.e. where you type LAMMPS commands from the prompt instead of reading them from a file.
What is time step in LAMMPS?Description. Set the timestep size for subsequent molecular dynamics simulations. See the units command for the time units associated with each choice of units that LAMMPS supports. The default value for the timestep size also depends on the choice of units for the simulation; see the default values below.
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