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Co-authored-by: Simon Gravelle <simon.gravelle@live.fr>
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lammps-tutorials.tex

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@@ -328,12 +328,12 @@ \subsection{Software/system requirements}
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and 11) you can download a pre-compiled LAMMPS package from the LAMMPS
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release page on GitHub
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(\href{https://github.com/lammps/lammps/releases}{github.com/lammps/lammps/releases}).
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Choose a package that has GUI in the file name (it will contain
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Choose a package with `GUI' in the file name (it will contain
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LAMMPS--GUI and a LAMMPS executable for the console). These
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pre--compiled packages aim to be portable and therefore omit support for
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running in parallel with MPI. \hyperref[using-lammps-gui]{Appendix
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\ref{using-lammps-gui-label}} has instructions for installing
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LAMMPS--GUI and using its features that are most relevant to the
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LAMMPS--GUI and using its most relevant features for the
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tutorials.
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LAMMPS versions have good backward compatibility (that is, old inputs
@@ -465,7 +465,7 @@ \subsubsection{My first input}
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cause an error if entered later. Similarly, many LAMMPS commands may
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only be entered \emph{after} the simulation box is defined. Only a very
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small number of commands may be used in both cases. Edit
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\textit{initial.lmp} so that section looks like this:
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\textit{initial.lmp} so that the \textit{Initialization} section looks like this:
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{\normalsize
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\begin{verbatim}
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# 1) Initialization
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\end{verbatim}
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}
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The \textit{thermo} command asks LAMMPS to print thermodynamic
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information to the console every given number of steps, in this input
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every 10 simulation steps. The \textit{thermo\_style custom} determines
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information to the console every given number of steps, in this case,
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every 10 simulation steps. The \textit{thermo\_style custom} command specifies
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\emph{which} output LAMMPS should print. This selection prints the
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step number (\textit{step}), the total energy (\textit{etotal}), and the
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pressure (\textit{press}). The \textit{run 0} command will tell LAMMPS
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just to a force and energy initialization.
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pressure (\textit{press}). The \textit{run 0} command instructs LAMMPS
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to perform only force and energy initialization.
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You can now run LAMMPS. It should finish quickly and with the default
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settings, LAMMPS--GUI will open two new windows, one with the console
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output and one with a chart. The output window will show some info
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printed by the various commands in the input as they are executed and
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the total energy and pressure at step 0, the requested thermodynamic
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data. Since we have not done any real simulation steps, the charts
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the total energy and pressure at step 0, i.e. the requested thermodynamic
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data. Since no real simulation steps have been performed, the charts
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are empty.
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\begin{figure}
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algorithm \cite{hestenes1952methods}. The simulation will stop as soon
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as the minimizer algorithm cannot find a way to lower the potential
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energy. Except for trivial systems, minimization algorithms will find
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the ``next'' minimum, which may not be the global minimum.
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a local minimum rather than the global minimum.
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Run the minimization and observe that LAMMPS-GUI will capture the output
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and update the chart in real-time. This run executes quickly (depending on
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your computer's capability) and may fail to
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capture some of the thermodynamic data (see figure \ref{fig:chart-log}).
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In that case, use the \textit{Preferences} dialog to reduce the
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GUI update interval and switch to single threaded, unaccelerated
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execution in the Accelerators tab. You can repeat the run. A new run
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will always ``forget'' the current system and start over from the top.
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execution in the Accelerators tab. You can repeat the run. Each new run
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will start fresh, forgetting the current system and starting over from the top.
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The potential energy can be seen to decrease from a positive value to a
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negative value. The initially positive value of the potential energy is
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\end{verbatim}
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}
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The significant improvement input is the addition of the
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A significant improvement to the input is the addition of the
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\textit{write\_data} command. This command is used to write the state
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of the system to a text format file called \textit{improved.min.data}.
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Note that the \textit{write\_data} command is placed \emph{after} the
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Make sure the \textit{write\_data} command is placed \emph{after} the
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\textit{minimize} command. This \textit{.data} file will be used later
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to restart the simulation from the final state of the energy
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minimization step without having to repeat the system creation and

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