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<title>boundary command — LAMMPS 15 May 2015 version documentation</title>
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<div class="section" id="boundary-command">
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<span id="index-0"></span><h1>boundary command<a class="headerlink" href="#boundary-command" title="Permalink to this headline">¶</a></h1>
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<div class="section" id="syntax">
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<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
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<div class="highlight-python"><div class="highlight"><pre>boundary x y z
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</pre></div>
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</div>
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<ul class="simple">
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<li>x,y,z = <em>p</em> or <em>s</em> or <em>f</em> or <em>m</em>, one or two letters</li>
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</ul>
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<pre class="literal-block">
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<em>p</em> is periodic
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<em>f</em> is non-periodic and fixed
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<em>s</em> is non-periodic and shrink-wrapped
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<em>m</em> is non-periodic and shrink-wrapped with a minimum value
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</pre>
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</div>
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<div class="section" id="examples">
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<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
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<div class="highlight-python"><div class="highlight"><pre>boundary p p f
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boundary p fs p
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boundary s f fm
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</pre></div>
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</div>
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</div>
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<div class="section" id="description">
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<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
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<p>Set the style of boundaries for the global simulation box in each
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dimension. A single letter assigns the same style to both the lower
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and upper face of the box. Two letters assigns the first style to the
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lower face and the second style to the upper face. The initial size
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of the simulation box is set by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>,
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<a class="reference internal" href="read_restart.html"><em>read_restart</em></a>, or <a class="reference internal" href="create_box.html"><em>create_box</em></a>
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commands.</p>
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<p>The style <em>p</em> means the box is periodic, so that particles interact
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across the boundary, and they can exit one end of the box and re-enter
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the other end. A periodic dimension can change in size due to
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constant pressure boundary conditions or box deformation (see the <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a> and <a class="reference internal" href="fix_deform.html"><em>fix deform</em></a> commands). The <em>p</em>
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style must be applied to both faces of a dimension.</p>
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<p>The styles <em>f</em>, <em>s</em>, and <em>m</em> mean the box is non-periodic, so that
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particles do not interact across the boundary and do not move from one
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side of the box to the other.</p>
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<p>For style <em>f</em>, the position of the face is fixed. If an atom moves
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outside the face it will be deleted on the next timestep that
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reneighboring occurs. This will typically generate an error unless
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you have set the <a class="reference internal" href="thermo_modify.html"><em>thermo_modify lost</em></a> option to
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allow for lost atoms.</p>
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<p>For style <em>s</em>, the position of the face is set so as to encompass the
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atoms in that dimension (shrink-wrapping), no matter how far they
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move.</p>
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<p>For style <em>m</em>, shrink-wrapping occurs, but is bounded by the value
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specified in the data or restart file or set by the
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<a class="reference internal" href="create_box.html"><em>create_box</em></a> command. For example, if the upper z
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face has a value of 50.0 in the data file, the face will always be
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positioned at 50.0 or above, even if the maximum z-extent of all the
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atoms becomes less than 50.0. This can be useful if you start a
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simulation with an empty box or if you wish to leave room on one side
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of the box, e.g. for atoms to evaporate from a surface.</p>
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<p>For triclinic (non-orthogonal) simulation boxes, if the 2nd dimension
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of a tilt factor (e.g. y for xy) is periodic, then the periodicity is
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enforced with the tilt factor offset. If the 1st dimension is
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shrink-wrapped, then the shrink wrapping is applied to the tilted box
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face, to encompass the atoms. E.g. for a positive xy tilt, the xlo
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and xhi faces of the box are planes tilting in the +y direction as y
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increases. These tilted planes are shrink-wrapped around the atoms to
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determine the x extent of the box.</p>
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<p>See <a class="reference internal" href="Section_howto.html#howto-12"><span>Section_howto 12</span></a> of the doc pages
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for a geometric description of triclinic boxes, as defined by LAMMPS,
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and how to transform these parameters to and from other commonly used
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triclinic representations.</p>
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</div>
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<div class="section" id="restrictions">
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<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
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<p>This command cannot be used after the simulation box is defined by a
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<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="create_box.html"><em>create_box</em></a> command or
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<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command. See the
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<a class="reference internal" href="change_box.html"><em>change_box</em></a> command for how to change the simulation
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box boundaries after it has been defined.</p>
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<p>For 2d simulations, the z dimension must be periodic.</p>
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</div>
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<div class="section" id="related-commands">
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<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
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<p>See the <a class="reference internal" href="thermo_modify.html"><em>thermo_modify</em></a> command for a discussion
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of lost atoms.</p>
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</div>
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<div class="section" id="default">
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<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
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<div class="highlight-python"><div class="highlight"><pre>boundary p p p
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</pre></div>
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