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lammps-tutorials.tex

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@@ -596,25 +596,26 @@ \subsubsection{My first input}
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The third line, \lmpcmd{create\_atoms (\dots)}, generates 1500 atoms of
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type 1 at random positions within the \lmpcmd{simbox} region.
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{\color{blue}Each created atom in LAMMPS is automatically assigned a
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unique atom ID, which serves as a numerical identifier to distinguish
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individual atoms throughout the simulation. Atom IDs by default have
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the range from 1 to the total number of atoms, but this is not
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enforced. Deleting atoms, for example, causes ``holes'' in the list
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of atom IDs.} The integer 34134 is a seed for the internal random
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The integer 34134 is a seed for the internal random
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number generator, which can be changed to produce different sequences of
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random numbers and, consequently, different initial atom positions. The
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fourth line adds 100 atoms of type 2. Both \lmpcmd{create\_atoms}
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commands use the optional argument \lmpcmd{overlap 0.3}, which enforces
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a minimum distance of 0.3 {\color{blue}length} units between the
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randomly placed atoms. This constraint helps avoid ``close contacts''
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between atoms, which can lead to excessively large forces and simulation
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instability.
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instability. {\color{blue}Each created atom in LAMMPS is automatically assigned a
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unique atom ID, which serves as a numerical identifier to distinguish
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individual atoms throughout the simulation. Atom IDs by default have
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the range from 1 to the total number of atoms, but this is not
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enforced. Deleting atoms, for example, causes ``holes'' in the list
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of atom IDs.}
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\begin{note}
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\textcolor{blue}{Another way to define a system in LAMMPS, besides the
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\lmpcmd{create\_atoms} commands, is to import an existing topology
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with coordinates and other system, force field, and atom properties
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file containing atomic coordinates as well as, optionally, other
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attributes such as atomic velocities and the force field parameters
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using the \lmpcmd{read\_data} command, as shown in
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\hyperref[carbon-nanotube-label]{Tutorial 2}.}
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\end{note}
@@ -676,8 +677,7 @@ \subsubsection{My first input}
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\label{fig:LJ}
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\end{figure}
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The system is now fully parameterized, and the input is ready to compute
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forces. Let us complete the two remaining categories,
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The system is now fully parameterized. Let us complete the two remaining categories,
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\lmpcmd{Monitoring} and \lmpcmd{Run}, by adding the following lines
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to \flecmd{initial.lmp}:
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\begin{lstlisting}

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