@@ -4515,27 +4515,38 @@ \subsection{Preferences}
45154515\end {itemize }
45164516See Ref.\, \citenum {lammps_gui_docs} for a full list of options.
45174517
4518- \section {Running LAMMPS via Command Line }
4518+ \section {Running LAMMPS on the Command Line without the GUI }
45194519\label {command-line-label }
45204520
4521- LAMMPS can be executed from the command line on Linux, macOS,
4522- as well as Windows. On Linux/macOS, first navigate to the directory containing
4523- the \flecmd {input.lmp} file and execute:
4524- \ begin{lstlisting}
4521+ LAMMPS can also be executed from the command line on Linux, macOS, and
4522+ Windows without using the GUI. This is the more common way to run LAMMPS.
4523+ Both, the \lammpsgui {} program and the LAMMPS command line executable
4524+ utilize the same LAMMPS library and thus no changes to the input file should
4525+ be required.
4526+
4527+ First open a terminal or command line prompt window and navigate to the
4528+ directory containing the \flecmd {input.lmp} file. Then execute:
4529+ \ begin{lstlisting} [language=tcl]
45254530lmp -in input.lmp
45264531\end {lstlisting }
4527- where \flecmd {lmp} is the LAMMPS executable.
4528- For parallel execution on 4 processors, use:
4529- \ begin{lstlisting} [language=bash]
4530- mpirun -np 4 lmp -in input.lmp
4531- \end {lstlisting }
4532- On Windows, run the following command via Command Prompt or PowerShell:
4533- \ begin{lstlisting}
4534- lmp.exe -in input.lmp
4532+ where \flecmd {lmp} is the command line LAMMPS command.
4533+
4534+ For parallel execution with 4 processors (via OpenMP threads where supported
4535+ by the OPENMP package), use:
4536+ \ begin{lstlisting} [language=tcl]
4537+ lmp -in input.lmp -pk omp 4 -sf omp
45354538\end {lstlisting }
4536- where \flecmd {lmp.exe} is the Windows executable version of LAMMPS. See
4537- Ref.\, \citenum {lammps_run_docs} for a complete description on how to run
4538- LAMMPS.
4539+
4540+ \begin {note }
4541+ Running in parallel via MPI requires a correspondingly compiled LAMMPS
4542+ package and is not compatible with the GUI. On supercomputers or HPC
4543+ clusters, pre-compiled LAMMPS executables are often provided by the
4544+ user support staff. Please consult the corresponding documentation of
4545+ the facility or contact its user support for more information.
4546+ \end {note }
4547+
4548+ See Ref.\, \citenum {lammps_run_docs} for a complete description on how to
4549+ run LAMMPS.
45394550
45404551\end {appendices}
45414552
0 commit comments