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start working on tutorial 1
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lammps-tutorials.tex

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@@ -442,7 +442,7 @@ \subsubsection{My first input}
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follow the instructions. This will select, and -- if needed -- create,
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a folder, place the initial input file \textit{initial.lmp} into it, and
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open it in the LAMMPS--GUI editor. The editor should have the following
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content.
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content afterwards.
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{\normalsize
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\begin{verbatim}
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# PART A - ENERGY MINIMIZATION
@@ -475,39 +475,38 @@ \subsubsection{My first input}
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spheres with a radius and angular velocities). These commands must be
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executed \emph{before} the simulation box is created, and they will
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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
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very small number of commands may be used in both cases. Enter the
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following lines into \textit{input.lmp}:
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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 the 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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units lj
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dimension 3
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atom_style atomic
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boundary p p p
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# 1) Initialization
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units lj
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dimension 3
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atom_style atomic
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boundary p p p
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\end{verbatim}
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}
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The first line, \textit{units lj}, indicates that we want to use
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so-called ``reduced units'' in which all quantities are unitless. This
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is a popular choice for simulations investigating general statistical
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mechanical principles where only relative differences between
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parameters matter and that are not aimed to represent any specific
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material.
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The second line, \textit{dimension 3}, indicates that the
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simulation is in 3D as opposed to a 2D system where atoms can only
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move in the xy-plane. The third line, \textit{atom\_style atomic},
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indicates that the \textit{atomic} style will be used for particles,
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therefore each particle is just a point with a mass. This is the
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minimal atom style; other atom styles allow to associate more properties
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with atoms like charges, bonds, molecule IDs and much more. The
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choice of atom style is generally determined by the model being
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simulated. Using a different atom style is possible for as long
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as it is a superset of the atom style with the required properties.
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For example, it would be possible to use atom style ``charge'' instead
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of ``atomic''. It will not affect the simulation, only it requires
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more memory to store the (otherwise unused) per-atom properties.
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mechanical principles where only relative differences between parameters
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matter and that are not aimed to represent any specific material.
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The second line, \textit{dimension 3}, indicates that the simulation is
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in 3D as opposed to a 2D system where atoms can only move in the
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xy-plane. The third line, \textit{atom\_style atomic}, indicates that
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the \textit{atomic} style will be used for particles, therefore each
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particle is just a point with a mass. This is the minimal atom style;
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other atom styles allow to associate more properties with atoms like
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charges, bonds, molecule IDs and much more. The choice of atom style is
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generally determined by the model being simulated. Using a different
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atom style is possible for as long as it is a superset of the atom style
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with the required properties. For example, it would be possible to use
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atom style ``charge'' instead of ``atomic''. It will not affect the
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simulation, only it requires more memory to store the (otherwise unused)
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per-atom properties.
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The last line, \textit{boundary p p p}, indicates that periodic boundary
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conditions will be used along all three directions of space (the 3

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