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<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance & scalability</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying & extending LAMMPS</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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<li>fix pour command</li>
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<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
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<div class="section" id="fix-pour-command">
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<span id="index-0"></span><h1>fix pour command</h1>
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<div class="section" id="syntax">
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<h2>Syntax</h2>
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<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">fix</span> <span class="n">ID</span> <span class="n">group</span><span class="o">-</span><span class="n">ID</span> <span class="n">pour</span> <span class="n">N</span> <span class="nb">type</span> <span class="n">seed</span> <span class="n">keyword</span> <span class="n">values</span> <span class="o">...</span>
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</pre></div>
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</div>
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<ul class="simple">
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<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><span class="doc">fix</span></a> command</li>
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<li>pour = style name of this fix command</li>
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<li>N = # of particles to insert</li>
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<li>type = atom type to assign to inserted particles (offset for molecule insertion)</li>
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<li>seed = random # seed (positive integer)</li>
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<li>one or more keyword/value pairs may be appended to args</li>
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<li>keyword = <em>region</em> or <em>diam</em> or <em>vol</em> or <em>rate</em> or <em>dens</em> or <em>vel</em> or <em>mol</em> or <em>rigid</em> or <em>shake</em> or <em>ignore</em></li>
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</ul>
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<pre class="literal-block">
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<em>region</em> value = region-ID
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region-ID = ID of region to use as insertion volume
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<em>diam</em> values = dstyle args
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dstyle = <em>one</em> or <em>range</em> or <em>poly</em>
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<em>one</em> args = D
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D = single diameter for inserted particles (distance units)
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<em>range</em> args = Dlo Dhi
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Dlo,Dhi = range of diameters for inserted particles (distance units)
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<em>poly</em> args = Npoly D1 P1 D2 P2 ...
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Npoly = # of (D,P) pairs
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D1,D2,... = diameter for subset of inserted particles (distance units)
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P1,P2,... = percentage of inserted particles with this diameter (0-1)
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<em>id</em> values = idflag
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idflag = <em>max</em> or <em>next</em> = how to choose IDs for inserted particles and molecules
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<em>vol</em> values = fraction Nattempt
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fraction = desired volume fraction for filling insertion volume
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Nattempt = max # of insertion attempts per particle
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<em>rate</em> value = V
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V = z velocity (3d) or y velocity (2d) at which
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insertion volume moves (velocity units)
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<em>dens</em> values = Rholo Rhohi
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Rholo,Rhohi = range of densities for inserted particles (mass/volume units)
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<em>vel</em> values (3d) = vxlo vxhi vylo vyhi vz
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<em>vel</em> values (2d) = vxlo vxhi vy
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vxlo,vxhi = range of x velocities for inserted particles (velocity units)
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vylo,vyhi = range of y velocities for inserted particles (velocity units)
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vz = z velocity (3d) assigned to inserted particles (velocity units)
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vy = y velocity (2d) assigned to inserted particles (velocity units)
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<em>mol</em> value = template-ID
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template-ID = ID of molecule template specified in a separate <a class="reference internal" href="molecule.html"><span class="doc">molecule</span></a> command
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<em>molfrac</em> values = f1 f2 ... fN
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f1 to fN = relative probability of creating each of N molecules in template-ID
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<em>rigid</em> value = fix-ID
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fix-ID = ID of <a class="reference internal" href="fix_rigid.html"><span class="doc">fix rigid/small</span></a> command
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<em>shake</em> value = fix-ID
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fix-ID = ID of <a class="reference internal" href="fix_shake.html"><span class="doc">fix shake</span></a> command
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<em>ignore</em> value = none
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skip any line or triangle particles when detecting possible
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overlaps with inserted particles
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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</h2>
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<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">fix</span> <span class="mi">3</span> <span class="nb">all</span> <span class="n">pour</span> <span class="mi">1000</span> <span class="mi">2</span> <span class="mi">29494</span> <span class="n">region</span> <span class="n">myblock</span>
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<span class="n">fix</span> <span class="mi">2</span> <span class="nb">all</span> <span class="n">pour</span> <span class="mi">10000</span> <span class="mi">1</span> <span class="mi">19985583</span> <span class="n">region</span> <span class="n">disk</span> <span class="n">vol</span> <span class="mf">0.33</span> <span class="mi">100</span> <span class="n">rate</span> <span class="mf">1.0</span> <span class="n">diam</span> <span class="nb">range</span> <span class="mf">0.9</span> <span class="mf">1.1</span>
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<span class="n">fix</span> <span class="mi">2</span> <span class="nb">all</span> <span class="n">pour</span> <span class="mi">10000</span> <span class="mi">1</span> <span class="mi">19985583</span> <span class="n">region</span> <span class="n">disk</span> <span class="n">diam</span> <span class="n">poly</span> <span class="mi">2</span> <span class="mf">0.7</span> <span class="mf">0.4</span> <span class="mf">1.5</span> <span class="mf">0.6</span>
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<span class="n">fix</span> <span class="n">ins</span> <span class="nb">all</span> <span class="n">pour</span> <span class="mi">500</span> <span class="mi">1</span> <span class="mi">4767548</span> <span class="n">vol</span> <span class="mf">0.8</span> <span class="mi">10</span> <span class="n">region</span> <span class="n">slab</span> <span class="n">mol</span> <span class="nb">object</span> <span class="n">rigid</span> <span class="n">myRigid</span>
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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</h2>
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<p>Insert finite-size particles or molecules into the simulation box
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every few timesteps within a specified region until N particles or
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molecules have been inserted. This is typically used to model the
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pouring of granular particles into a container under the influence of
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gravity. For the remainder of this doc page, a single inserted atom
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or molecule is referred to as a “particle”.</p>
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<p>If inserted particles are individual atoms, they are assigned the
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specified atom type. If they are molecules, the type of each atom in
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the inserted molecule is specified in the file read by the
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<a class="reference internal" href="molecule.html"><span class="doc">molecule</span></a> command, and those values are added to the
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specified atom type. E.g. if the file specifies atom types 1,2,3, and
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those are the atom types you want for inserted molecules, then specify
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<em>type</em> = 0. If you specify <em>type</em> = 2, the in the inserted molecule
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will have atom types 3,4,5.</p>
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<p>All atoms in the inserted particle are assigned to two groups: the
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default group “all” and the group specified in the fix pour command
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(which can also be “all”).</p>
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<p>This command must use the <em>region</em> keyword to define an insertion
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volume. The specified region must have been previously defined with a
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<a class="reference internal" href="region.html"><span class="doc">region</span></a> command. It must be of type <em>block</em> or a z-axis
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<em>cylinder</em> and must be defined with side = <em>in</em>. The cylinder style
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of region can only be used with 3d simulations.</p>
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<p>Individual atoms are inserted, unless the <em>mol</em> keyword is used. It
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specifies a <em>template-ID</em> previously defined using the
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<a class="reference internal" href="molecule.html"><span class="doc">molecule</span></a> command, which reads a file that defines the
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molecule. The coordinates, atom types, center-of-mass, moments of
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inertia, etc, as well as any bond/angle/etc and special neighbor
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information for the molecule can be specified in the molecule file.
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See the <a class="reference internal" href="molecule.html"><span class="doc">molecule</span></a> command for details. The only
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settings required to be in this file are the coordinates and types of
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atoms in the molecule.</p>
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<p>If the molecule template contains more than one molecule, the relative
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probability of depositing each molecule can be specified by the
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<em>molfrac</em> keyword. N relative probablities, each from 0.0 to 1.0, are
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specified, where N is the number of molecules in the template. Each
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time a molecule is inserted, a random number is used to sample from
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the list of relative probabilities. The N values must sum to 1.0.</p>
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<p>If you wish to insert molecules via the <em>mol</em> keyword, that will be
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treated as rigid bodies, use the <em>rigid</em> keyword, specifying as its
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value the ID of a separate <span class="xref doc">fix rigid/small</span>
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command which also appears in your input script.</p>
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<p>If you wish to insert molecules via the <em>mol</em> keyword, that will have
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their bonds or angles constrained via SHAKE, use the <em>shake</em> keyword,
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specifying as its value the ID of a separate <a class="reference internal" href="fix_shake.html"><span class="doc">fix shake</span></a> command which also appears in your input script.</p>
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<p>Each timestep particles are inserted, they are placed randomly inside
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the insertion volume so as to mimic a stream of poured particles. If
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they are molecules they are also oriented randomly. Each atom in the
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particle is tested for overlaps with existing particles, including
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effects due to periodic boundary conditions if applicable. If an
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overlap is detected, another random insertion attempt is made; see the
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<em>vol</em> keyword discussion below. The larger the volume of the
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insertion region, the more particles that can be inserted at any one
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timestep. Particles are inserted again after enough time has elapsed
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that the previously inserted particles fall out of the insertion
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volume under the influence of gravity. Insertions continue every so
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many timesteps until the desired # of particles has been inserted.</p>
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<div class="admonition note">
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<p class="first admonition-title">Note</p>
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<p class="last">If you are monitoring the temperature of a system where the
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particle count is changing due to adding particles, you typically
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should use the <a class="reference internal" href="compute_modify.html"><span class="doc">compute_modify dynamic yes</span></a>
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command for the temperature compute you are using.</p>
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</div>
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<hr class="docutils" />
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<p>All other keywords are optional with defaults as shown below.</p>
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<p>The <em>diam</em> option is only used when inserting atoms and specifes the
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diameters of inserted particles. There are 3 styles: <em>one</em>, <em>range</em>,
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or <em>poly</em>. For <em>one</em>, all particles will have diameter <em>D</em>. For
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<em>range</em>, the diameter of each particle will be chosen randomly and
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uniformly between the specified <em>Dlo</em> and <em>Dhi</em> bounds. For <em>poly</em>, a
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series of <em>Npoly</em> diameters is specified. For each diameter a
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percentage value from 0.0 to 1.0 is also specified. The <em>Npoly</em>
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percentages must sum to 1.0. For the example shown above with “diam 2
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0.7 0.4 1.5 0.6”, all inserted particles will have a diameter of 0.7
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or 1.5. 40% of the particles will be small; 60% will be large.</p>
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<p>Note that for molecule insertion, the diameters of individual atoms in
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the molecule can be specified in the file read by the
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<a class="reference internal" href="molecule.html"><span class="doc">molecule</span></a> command. If not specified, the diameter of
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each atom in the molecule has a default diameter of 1.0.</p>
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<p>The <em>id</em> option has two settings which are used to determine the atom
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or molecule IDs to assign to inserted particles/molecules. In both
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cases a check is done of the current system to find the maximum
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current atom and molecule ID of any existing particle. Newly inserted
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particles and molecules are assigned IDs that increment those max
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values. For the <em>max</em> setting, which is the default, this check is
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done at every insertion step, which allows for particles to leave the
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system, and their IDs to potentially be re-used. For the <em>next</em>
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setting this check is done only once when the fix is specified, which
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can be more efficient if you are sure particles will not be added in
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some other way.</p>
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<p>The <em>vol</em> option specifies what volume fraction of the insertion
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volume will be filled with particles. For particles with a size
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specified by the <em>diam range</em> keyword, they are assumed to all be of
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maximum diamter <em>Dhi</em> for purposes of computing their contribution to
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the volume fraction.</p>
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<p>The higher the volume fraction value, the more particles are inserted
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each timestep. Since inserted particles cannot overlap, the maximum
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volume fraction should be no higher than about 0.6. Each timestep
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particles are inserted, LAMMPS will make up to a total of M tries to
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insert the new particles without overlaps, where M = # of inserted
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particles * Nattempt. If LAMMPS is unsuccessful at completing all
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insertions, it prints a warning.</p>
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<p>The <em>dens</em> and <em>vel</em> options enable inserted particles to have a range
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of densities or xy velocities. The specific values for a particular
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inserted particle will be chosen randomly and uniformly between the
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specified bounds. Internally, the density value for a particle is
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converted to a mass, based on the radius (volume) of the particle.
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The <em>vz</em> or <em>vy</em> value for option <em>vel</em> assigns a z-velocity (3d) or
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y-velocity (2d) to each inserted particle.</p>
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<p>The <em>rate</em> option moves the insertion volume in the z direction (3d)
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or y direction (2d). This enables pouring particles from a
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successively higher height over time.</p>
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<p>The <em>ignore</em> option is useful when running a simulation that used line
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segment (2d) or triangle (3d) particles, typically to define
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boundaries for spherical granular particles to interact with. See the
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<a class="reference internal" href="atom_style.html"><span class="doc">atom_style line or tri</span></a> command for details. Lines
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and triangles store their size, and if the size is large it may
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overlap (in a spherical sense) with the insertion region, even if the
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line/triangle is oriented such that there is no actual overlap. This
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can prevent particles from being inserted. The <em>ignore</em> keyword
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causes the overlap check to skip any line or triangle particles.
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Obviously you should only use it if there is in fact no overlap of the
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line or triangle particles with the insertion region.</p>
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</div>
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<hr class="docutils" />
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<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
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<h2>Restart, fix_modify, output, run start/stop, minimize info</h2>
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<p>No information about this fix is written to <a class="reference internal" href="restart.html"><span class="doc">binary restart files</span></a>. This means you must be careful when restarting a
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pouring simulation, when the restart file was written in the middle of
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the pouring operation. Specifically, you should use a new fix pour
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command in the input script for the restarted simulation that
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continues the operation. You will need to adjust the arguments of the
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original fix pour command to do this.</p>
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<p>Also note that because the state of the random number generator is not
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saved in restart files, you cannot do “exact” restarts with this fix,
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where the simulation continues on the same as if no restart had taken
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place. However, in a statistical sense, a restarted simulation should
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produce the same behavior if you adjust the fix pour parameters
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appropriately.</p>
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<p>None of the <a class="reference internal" href="fix_modify.html"><span class="doc">fix_modify</span></a> options are relevant to this
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fix. No global or per-atom quantities are stored by this fix for
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access by various <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">output commands</span></a>. No
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parameter of this fix can be used with the <em>start/stop</em> keywords of
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the <a class="reference internal" href="run.html"><span class="doc">run</span></a> command. This fix is not invoked during <a class="reference internal" href="minimize.html"><span class="doc">energy minimization</span></a>.</p>
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</div>
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<div class="section" id="restrictions">
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<h2>Restrictions</h2>
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<p>This fix is part of the GRANULAR package. It is only enabled if
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LAMMPS was built with that package. See the <a class="reference internal" href="Section_start.html#start-3"><span class="std std-ref">Making LAMMPS</span></a> section for more info.</p>
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<p>For 3d simulations, a gravity fix in the -z direction must be defined
|
|
for use in conjunction with this fix. For 2d simulations, gravity
|
|
must be defined in the -y direction.</p>
|
|
<p>The specified insertion region cannot be a “dynamic” region, as
|
|
defined by the <a class="reference internal" href="region.html"><span class="doc">region</span></a> command.</p>
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</div>
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<div class="section" id="related-commands">
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<h2>Related commands</h2>
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<p><a class="reference internal" href="fix_deposit.html"><span class="doc">fix deposit</span></a>, <a class="reference internal" href="fix_gravity.html"><span class="doc">fix gravity</span></a>,
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<a class="reference internal" href="region.html"><span class="doc">region</span></a></p>
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</div>
|
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<div class="section" id="default">
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<h2>Default</h2>
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<p>Insertions are performed for individual particles, i.e. no <em>mol</em>
|
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setting is defined. If the <em>mol</em> keyword is used, the default for
|
|
<em>molfrac</em> is an equal probabilities for all molecules in the template.
|
|
Additional option defaults are diam = one 1.0, dens = 1.0 1.0, vol =
|
|
0.25 50, rate = 0.0, vel = 0.0 0.0 0.0 0.0 0.0 (for 3d), vel = 0.0 0.0 0.0
|
|
(for 2d), and id = max.</p>
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