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1576 lines
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HTML
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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 current"><a class="current reference internal" href="#">3. Commands</a><ul>
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<li class="toctree-l2"><a class="reference internal" href="#lammps-input-script">3.1. LAMMPS input script</a></li>
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<li class="toctree-l2"><a class="reference internal" href="#parsing-rules">3.2. Parsing rules</a></li>
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<li class="toctree-l2"><a class="reference internal" href="#input-script-structure">3.3. Input script structure</a></li>
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<li class="toctree-l2"><a class="reference internal" href="#commands-listed-by-category">3.4. Commands listed by category</a></li>
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<li class="toctree-l2"><a class="reference internal" href="#individual-commands">3.5. Individual commands</a></li>
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<li class="toctree-l2"><a class="reference internal" href="#fix-styles">3.6. Fix styles</a></li>
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<li class="toctree-l2"><a class="reference internal" href="#compute-styles">3.7. Compute styles</a></li>
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<li class="toctree-l2"><a class="reference internal" href="#pair-style-potentials">3.8. Pair_style potentials</a></li>
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<li class="toctree-l2"><a class="reference internal" href="#bond-style-potentials">3.9. Bond_style potentials</a></li>
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<li class="toctree-l2"><a class="reference internal" href="#angle-style-potentials">3.10. Angle_style potentials</a></li>
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<li class="toctree-l2"><a class="reference internal" href="#dihedral-style-potentials">3.11. Dihedral_style potentials</a></li>
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<li class="toctree-l2"><a class="reference internal" href="#improper-style-potentials">3.12. Improper_style potentials</a></li>
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<li class="toctree-l2"><a class="reference internal" href="#kspace-solvers">3.13. Kspace solvers</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</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_tools.html">9. Additional tools</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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<div class="section" id="commands">
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<h1>3. Commands</h1>
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<p>This section describes how a LAMMPS input script is formatted and the
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input script commands used to define a LAMMPS simulation.</p>
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<div class="line-block">
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<div class="line">3.1 <a class="reference internal" href="#cmd-1"><span class="std std-ref">LAMMPS input script</span></a></div>
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<div class="line">3.2 <a class="reference internal" href="#cmd-2"><span class="std std-ref">Parsing rules</span></a></div>
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<div class="line">3.3 <a class="reference internal" href="#cmd-3"><span class="std std-ref">Input script structure</span></a></div>
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<div class="line">3.4 <a class="reference internal" href="#cmd-4"><span class="std std-ref">Commands listed by category</span></a></div>
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<div class="line">3.5 <a class="reference internal" href="#cmd-5"><span class="std std-ref">Commands listed alphabetically</span></a></div>
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<div class="line"><br /></div>
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</div>
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<div class="section" id="lammps-input-script">
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<span id="cmd-1"></span><h2>3.1. LAMMPS input script</h2>
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<p>LAMMPS executes by reading commands from a input script (text file),
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one line at a time. When the input script ends, LAMMPS exits. Each
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command causes LAMMPS to take some action. It may set an internal
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variable, read in a file, or run a simulation. Most commands have
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default settings, which means you only need to use the command if you
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wish to change the default.</p>
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<p>In many cases, the ordering of commands in an input script is not
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important. However the following rules apply:</p>
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<p>(1) LAMMPS does not read your entire input script and then perform a
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simulation with all the settings. Rather, the input script is read
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one line at a time and each command takes effect when it is read.
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Thus this sequence of commands:</p>
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<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">timestep</span> <span class="mf">0.5</span>
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<span class="n">run</span> <span class="mi">100</span>
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<span class="n">run</span> <span class="mi">100</span>
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</pre></div>
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</div>
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<p>does something different than this sequence:</p>
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<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">run</span> <span class="mi">100</span>
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<span class="n">timestep</span> <span class="mf">0.5</span>
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<span class="n">run</span> <span class="mi">100</span>
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</pre></div>
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</div>
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<p>In the first case, the specified timestep (0.5 fmsec) is used for two
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simulations of 100 timesteps each. In the 2nd case, the default
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timestep (1.0 fmsec) is used for the 1st 100 step simulation and a 0.5
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fmsec timestep is used for the 2nd one.</p>
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<p>(2) Some commands are only valid when they follow other commands. For
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example you cannot set the temperature of a group of atoms until atoms
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have been defined and a group command is used to define which atoms
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belong to the group.</p>
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<p>(3) Sometimes command B will use values that can be set by command A.
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This means command A must precede command B in the input script if it
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is to have the desired effect. For example, the
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<a class="reference internal" href="read_data.html"><span class="doc">read_data</span></a> command initializes the system by setting
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up the simulation box and assigning atoms to processors. If default
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values are not desired, the <a class="reference internal" href="processors.html"><span class="doc">processors</span></a> and
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<a class="reference internal" href="boundary.html"><span class="doc">boundary</span></a> commands need to be used before read_data to
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tell LAMMPS how to map processors to the simulation box.</p>
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<p>Many input script errors are detected by LAMMPS and an ERROR or
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WARNING message is printed. <a class="reference internal" href="Section_errors.html"><span class="doc">This section</span></a> gives
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more information on what errors mean. The documentation for each
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command lists restrictions on how the command can be used.</p>
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<hr class="docutils" />
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</div>
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<div class="section" id="parsing-rules">
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<span id="cmd-2"></span><h2>3.2. Parsing rules</h2>
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<p>Each non-blank line in the input script is treated as a command.
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LAMMPS commands are case sensitive. Command names are lower-case, as
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are specified command arguments. Upper case letters may be used in
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file names or user-chosen ID strings.</p>
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<p>Here is how each line in the input script is parsed by LAMMPS:</p>
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<p>(1) If the last printable character on the line is a “&” character,
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the command is assumed to continue on the next line. The next line is
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concatenated to the previous line by removing the “&” character and
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line break. This allows long commands to be continued across two or
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more lines. See the discussion of triple quotes in (6) for how to
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continue a command across multiple line without using “&” characters.</p>
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<p>(2) All characters from the first “#” character onward are treated as
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comment and discarded. See an exception in (6). Note that a
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comment after a trailing “&” character will prevent the command from
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continuing on the next line. Also note that for multi-line commands a
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single leading “#” will comment out the entire command.</p>
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<p>(3) The line is searched repeatedly for $ characters, which indicate
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variables that are replaced with a text string. See an exception in
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(6).</p>
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<p>If the $ is followed by curly brackets, then the variable name is the
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text inside the curly brackets. If no curly brackets follow the $,
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then the variable name is the single character immediately following
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the $. Thus ${myTemp} and $x refer to variable names “myTemp” and
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“x”.</p>
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<p>How the variable is converted to a text string depends on what style
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of variable it is; see the <a class="reference external" href="variable">variable</a> doc page for details.
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It can be a variable that stores multiple text strings, and return one
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of them. The returned text string can be multiple “words” (space
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separated) which will then be interpreted as multiple arguments in the
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input command. The variable can also store a numeric formula which
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will be evaluated and its numeric result returned as a string.</p>
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<p>As a special case, if the $ is followed by parenthesis, then the text
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inside the parenthesis is treated as an “immediate” variable and
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evaluated as an <a class="reference internal" href="variable.html"><span class="doc">equal-style variable</span></a>. This is a way
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to use numeric formulas in an input script without having to assign
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them to variable names. For example, these 3 input script lines:</p>
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<div class="highlight-default"><div class="highlight"><pre><span></span>variable X equal (xlo+xhi)/2+sqrt(v_area)
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region 1 block $X 2 INF INF EDGE EDGE
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variable X delete
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</pre></div>
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</div>
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<p>can be replaced by</p>
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<div class="highlight-default"><div class="highlight"><pre><span></span>region 1 block $((xlo+xhi)/2+sqrt(v_area)) 2 INF INF EDGE EDGE
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</pre></div>
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</div>
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<p>so that you do not have to define (or discard) a temporary variable X.</p>
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<p>Note that neither the curly-bracket or immediate form of variables can
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contain nested $ characters for other variables to substitute for.
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Thus you cannot do this:</p>
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<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">variable</span> <span class="n">a</span> <span class="n">equal</span> <span class="mi">2</span>
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<span class="n">variable</span> <span class="n">b2</span> <span class="n">equal</span> <span class="mi">4</span>
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<span class="nb">print</span> <span class="s2">"B2 = ${b$a}"</span>
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</pre></div>
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</div>
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<p>Nor can you specify this $($x-1.0) for an immediate variable, but
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you could use $(v_x-1.0), since the latter is valid syntax for an
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<a class="reference internal" href="variable.html"><span class="doc">equal-style variable</span></a>.</p>
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<p>See the <a class="reference internal" href="variable.html"><span class="doc">variable</span></a> command for more details of how
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strings are assigned to variables and evaluated, and how they can be
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used in input script commands.</p>
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<p>(4) The line is broken into “words” separated by whitespace (tabs,
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spaces). Note that words can thus contain letters, digits,
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underscores, or punctuation characters.</p>
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<p>(5) The first word is the command name. All successive words in the
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line are arguments.</p>
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<p>(6) If you want text with spaces to be treated as a single argument,
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it can be enclosed in either single or double or triple quotes. A
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long single argument enclosed in single or double quotes can span
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multiple lines if the “&” character is used, as described above. When
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the lines are concatenated together (and the “&” characters and line
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breaks removed), the text will become a single line. If you want
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multiple lines of an argument to retain their line breaks, the text
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can be enclosed in triple quotes, in which case “&” characters are not
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needed. For example:</p>
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<div class="highlight-default"><div class="highlight"><pre><span></span><span class="nb">print</span> <span class="s2">"Volume = $v"</span>
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<span class="nb">print</span> <span class="s1">'Volume = $v'</span>
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<span class="k">if</span> <span class="s2">"$</span><span class="si">{steps}</span><span class="s2"> > 1000"</span> <span class="n">then</span> <span class="n">quit</span>
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<span class="n">variable</span> <span class="n">a</span> <span class="n">string</span> <span class="s2">"red green blue &</span>
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<span class="n">purple</span> <span class="n">orange</span> <span class="n">cyan</span><span class="s2">"</span>
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<span class="nb">print</span> <span class="s2">"""</span>
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<span class="s2">System volume = $v</span>
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<span class="s2">System temperature = $t</span>
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<span class="s2">"""</span>
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</pre></div>
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</div>
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<p>In each case, the single, double, or triple quotes are removed when
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the single argument they enclose is stored internally.</p>
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<p>See the <a class="reference internal" href="dump_modify.html"><span class="doc">dump modify format</span></a>, <a class="reference internal" href="print.html"><span class="doc">print</span></a>,
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<a class="reference internal" href="if.html"><span class="doc">if</span></a>, and <a class="reference internal" href="python.html"><span class="doc">python</span></a> commands for examples.</p>
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<p>A “#” or “$” character that is between quotes will not be treated as a
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comment indicator in (2) or substituted for as a variable in (3).</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 the argument is itself a command that requires a quoted
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argument (e.g. using a <a class="reference internal" href="print.html"><span class="doc">print</span></a> command as part of an
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<a class="reference internal" href="if.html"><span class="doc">if</span></a> or <a class="reference internal" href="run.html"><span class="doc">run every</span></a> command), then single, double, or
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triple quotes can be nested in the usual manner. See the doc pages
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for those commands for examples. Only one of level of nesting is
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allowed, but that should be sufficient for most use cases.</p>
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</div>
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<hr class="docutils" />
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</div>
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<div class="section" id="input-script-structure">
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<span id="cmd-3"></span><h2>3.3. Input script structure</h2>
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<p>This section describes the structure of a typical LAMMPS input script.
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The “examples” directory in the LAMMPS distribution contains many
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sample input scripts; the corresponding problems are discussed in
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<a class="reference internal" href="Section_example.html"><span class="doc">Section_example</span></a>, and animated on the <a class="reference external" href="http://lammps.sandia.gov">LAMMPS WWW Site</a>.</p>
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<p>A LAMMPS input script typically has 4 parts:</p>
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<ol class="arabic simple">
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<li>Initialization</li>
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<li>Atom definition</li>
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<li>Settings</li>
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<li>Run a simulation</li>
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</ol>
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<p>The last 2 parts can be repeated as many times as desired. I.e. run a
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simulation, change some settings, run some more, etc. Each of the 4
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parts is now described in more detail. Remember that almost all the
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commands need only be used if a non-default value is desired.</p>
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<ol class="arabic simple">
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<li>Initialization</li>
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</ol>
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<p>Set parameters that need to be defined before atoms are created or
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read-in from a file.</p>
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<p>The relevant commands are <a class="reference internal" href="units.html"><span class="doc">units</span></a>,
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<a class="reference internal" href="dimension.html"><span class="doc">dimension</span></a>, <a class="reference internal" href="newton.html"><span class="doc">newton</span></a>,
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<a class="reference internal" href="processors.html"><span class="doc">processors</span></a>, <a class="reference internal" href="boundary.html"><span class="doc">boundary</span></a>,
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<a class="reference internal" href="atom_style.html"><span class="doc">atom_style</span></a>, <a class="reference internal" href="atom_modify.html"><span class="doc">atom_modify</span></a>.</p>
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<p>If force-field parameters appear in the files that will be read, these
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commands tell LAMMPS what kinds of force fields are being used:
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<a class="reference internal" href="pair_style.html"><span class="doc">pair_style</span></a>, <a class="reference internal" href="bond_style.html"><span class="doc">bond_style</span></a>,
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<a class="reference internal" href="angle_style.html"><span class="doc">angle_style</span></a>, <a class="reference internal" href="dihedral_style.html"><span class="doc">dihedral_style</span></a>,
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<a class="reference internal" href="improper_style.html"><span class="doc">improper_style</span></a>.</p>
|
|
<ol class="arabic simple" start="2">
|
|
<li>Atom definition</li>
|
|
</ol>
|
|
<p>There are 3 ways to define atoms in LAMMPS. Read them in from a data
|
|
or restart file via the <a class="reference internal" href="read_data.html"><span class="doc">read_data</span></a> or
|
|
<a class="reference internal" href="read_restart.html"><span class="doc">read_restart</span></a> commands. These files can contain
|
|
molecular topology information. Or create atoms on a lattice (with no
|
|
molecular topology), using these commands: <a class="reference internal" href="lattice.html"><span class="doc">lattice</span></a>,
|
|
<a class="reference internal" href="region.html"><span class="doc">region</span></a>, <a class="reference internal" href="create_box.html"><span class="doc">create_box</span></a>,
|
|
<a class="reference internal" href="create_atoms.html"><span class="doc">create_atoms</span></a>. The entire set of atoms can be
|
|
duplicated to make a larger simulation using the
|
|
<a class="reference internal" href="replicate.html"><span class="doc">replicate</span></a> command.</p>
|
|
<ol class="arabic simple" start="3">
|
|
<li>Settings</li>
|
|
</ol>
|
|
<p>Once atoms and molecular topology are defined, a variety of settings
|
|
can be specified: force field coefficients, simulation parameters,
|
|
output options, etc.</p>
|
|
<p>Force field coefficients are set by these commands (they can also be
|
|
set in the read-in files): <a class="reference internal" href="pair_coeff.html"><span class="doc">pair_coeff</span></a>,
|
|
<a class="reference internal" href="bond_coeff.html"><span class="doc">bond_coeff</span></a>, <a class="reference internal" href="angle_coeff.html"><span class="doc">angle_coeff</span></a>,
|
|
<a class="reference internal" href="dihedral_coeff.html"><span class="doc">dihedral_coeff</span></a>,
|
|
<a class="reference internal" href="improper_coeff.html"><span class="doc">improper_coeff</span></a>,
|
|
<a class="reference internal" href="kspace_style.html"><span class="doc">kspace_style</span></a>, <a class="reference internal" href="dielectric.html"><span class="doc">dielectric</span></a>,
|
|
<a class="reference internal" href="special_bonds.html"><span class="doc">special_bonds</span></a>.</p>
|
|
<p>Various simulation parameters are set by these commands:
|
|
<a class="reference internal" href="neighbor.html"><span class="doc">neighbor</span></a>, <a class="reference internal" href="neigh_modify.html"><span class="doc">neigh_modify</span></a>,
|
|
<a class="reference internal" href="group.html"><span class="doc">group</span></a>, <a class="reference internal" href="timestep.html"><span class="doc">timestep</span></a>,
|
|
<a class="reference internal" href="reset_timestep.html"><span class="doc">reset_timestep</span></a>, <a class="reference internal" href="run_style.html"><span class="doc">run_style</span></a>,
|
|
<a class="reference internal" href="min_style.html"><span class="doc">min_style</span></a>, <a class="reference internal" href="min_modify.html"><span class="doc">min_modify</span></a>.</p>
|
|
<p>Fixes impose a variety of boundary conditions, time integration, and
|
|
diagnostic options. The <a class="reference internal" href="fix.html"><span class="doc">fix</span></a> command comes in many flavors.</p>
|
|
<p>Various computations can be specified for execution during a
|
|
simulation using the <a class="reference internal" href="compute.html"><span class="doc">compute</span></a>,
|
|
<a class="reference internal" href="compute_modify.html"><span class="doc">compute_modify</span></a>, and <a class="reference internal" href="variable.html"><span class="doc">variable</span></a>
|
|
commands.</p>
|
|
<p>Output options are set by the <a class="reference internal" href="thermo.html"><span class="doc">thermo</span></a>, <a class="reference internal" href="dump.html"><span class="doc">dump</span></a>,
|
|
and <a class="reference internal" href="restart.html"><span class="doc">restart</span></a> commands.</p>
|
|
<ol class="arabic simple" start="4">
|
|
<li>Run a simulation</li>
|
|
</ol>
|
|
<p>A molecular dynamics simulation is run using the <a class="reference internal" href="run.html"><span class="doc">run</span></a>
|
|
command. Energy minimization (molecular statics) is performed using
|
|
the <a class="reference internal" href="minimize.html"><span class="doc">minimize</span></a> command. A parallel tempering
|
|
(replica-exchange) simulation can be run using the
|
|
<a class="reference internal" href="temper.html"><span class="doc">temper</span></a> command.</p>
|
|
<hr class="docutils" />
|
|
</div>
|
|
<div class="section" id="commands-listed-by-category">
|
|
<span id="cmd-4"></span><h2>3.4. Commands listed by category</h2>
|
|
<p>This section lists all LAMMPS commands, grouped by category. The
|
|
<a class="reference internal" href="#cmd-5"><span class="std std-ref">next section</span></a> lists the same commands alphabetically. Note
|
|
that some style options for some commands are part of specific LAMMPS
|
|
packages, which means they cannot be used unless the package was
|
|
included when LAMMPS was built. Not all packages are included in a
|
|
default LAMMPS build. These dependencies are listed as Restrictions
|
|
in the command’s documentation.</p>
|
|
<p>Initialization:</p>
|
|
<p><a class="reference internal" href="atom_modify.html"><span class="doc">atom_modify</span></a>, <a class="reference internal" href="atom_style.html"><span class="doc">atom_style</span></a>,
|
|
<a class="reference internal" href="boundary.html"><span class="doc">boundary</span></a>, <a class="reference internal" href="dimension.html"><span class="doc">dimension</span></a>,
|
|
<a class="reference internal" href="newton.html"><span class="doc">newton</span></a>, <a class="reference internal" href="processors.html"><span class="doc">processors</span></a>, <a class="reference internal" href="units.html"><span class="doc">units</span></a></p>
|
|
<p>Atom definition:</p>
|
|
<p><a class="reference internal" href="create_atoms.html"><span class="doc">create_atoms</span></a>, <a class="reference internal" href="create_box.html"><span class="doc">create_box</span></a>,
|
|
<a class="reference internal" href="lattice.html"><span class="doc">lattice</span></a>, <a class="reference internal" href="read_data.html"><span class="doc">read_data</span></a>,
|
|
<a class="reference internal" href="read_dump.html"><span class="doc">read_dump</span></a>, <a class="reference internal" href="read_restart.html"><span class="doc">read_restart</span></a>,
|
|
<a class="reference internal" href="region.html"><span class="doc">region</span></a>, <a class="reference internal" href="replicate.html"><span class="doc">replicate</span></a></p>
|
|
<p>Force fields:</p>
|
|
<p><a class="reference internal" href="angle_coeff.html"><span class="doc">angle_coeff</span></a>, <a class="reference internal" href="angle_style.html"><span class="doc">angle_style</span></a>,
|
|
<a class="reference internal" href="bond_coeff.html"><span class="doc">bond_coeff</span></a>, <a class="reference internal" href="bond_style.html"><span class="doc">bond_style</span></a>,
|
|
<a class="reference internal" href="dielectric.html"><span class="doc">dielectric</span></a>, <a class="reference internal" href="dihedral_coeff.html"><span class="doc">dihedral_coeff</span></a>,
|
|
<a class="reference internal" href="dihedral_style.html"><span class="doc">dihedral_style</span></a>,
|
|
<a class="reference internal" href="improper_coeff.html"><span class="doc">improper_coeff</span></a>,
|
|
<a class="reference internal" href="improper_style.html"><span class="doc">improper_style</span></a>,
|
|
<a class="reference internal" href="kspace_modify.html"><span class="doc">kspace_modify</span></a>, <a class="reference internal" href="kspace_style.html"><span class="doc">kspace_style</span></a>,
|
|
<a class="reference internal" href="pair_coeff.html"><span class="doc">pair_coeff</span></a>, <a class="reference internal" href="pair_modify.html"><span class="doc">pair_modify</span></a>,
|
|
<a class="reference internal" href="pair_style.html"><span class="doc">pair_style</span></a>, <a class="reference internal" href="pair_write.html"><span class="doc">pair_write</span></a>,
|
|
<a class="reference internal" href="special_bonds.html"><span class="doc">special_bonds</span></a></p>
|
|
<p>Settings:</p>
|
|
<p><a class="reference internal" href="comm_style.html"><span class="doc">comm_style</span></a>, <a class="reference internal" href="group.html"><span class="doc">group</span></a>, <a class="reference internal" href="mass.html"><span class="doc">mass</span></a>,
|
|
<a class="reference internal" href="min_modify.html"><span class="doc">min_modify</span></a>, <a class="reference internal" href="min_style.html"><span class="doc">min_style</span></a>,
|
|
<a class="reference internal" href="neigh_modify.html"><span class="doc">neigh_modify</span></a>, <a class="reference internal" href="neighbor.html"><span class="doc">neighbor</span></a>,
|
|
<a class="reference internal" href="reset_timestep.html"><span class="doc">reset_timestep</span></a>, <a class="reference internal" href="run_style.html"><span class="doc">run_style</span></a>,
|
|
<a class="reference internal" href="set.html"><span class="doc">set</span></a>, <a class="reference internal" href="timestep.html"><span class="doc">timestep</span></a>, <a class="reference internal" href="velocity.html"><span class="doc">velocity</span></a></p>
|
|
<p>Fixes:</p>
|
|
<p><a class="reference internal" href="fix.html"><span class="doc">fix</span></a>, <a class="reference internal" href="fix_modify.html"><span class="doc">fix_modify</span></a>, <a class="reference internal" href="unfix.html"><span class="doc">unfix</span></a></p>
|
|
<p>Computes:</p>
|
|
<p><a class="reference internal" href="compute.html"><span class="doc">compute</span></a>, <a class="reference internal" href="compute_modify.html"><span class="doc">compute_modify</span></a>,
|
|
<a class="reference internal" href="uncompute.html"><span class="doc">uncompute</span></a></p>
|
|
<p>Output:</p>
|
|
<p><a class="reference internal" href="dump.html"><span class="doc">dump</span></a>, <a class="reference internal" href="dump_image.html"><span class="doc">dump image</span></a>,
|
|
<a class="reference internal" href="dump_modify.html"><span class="doc">dump_modify</span></a>, <a class="reference internal" href="dump_image.html"><span class="doc">dump movie</span></a>,
|
|
<a class="reference internal" href="restart.html"><span class="doc">restart</span></a>, <a class="reference internal" href="thermo.html"><span class="doc">thermo</span></a>,
|
|
<a class="reference internal" href="thermo_modify.html"><span class="doc">thermo_modify</span></a>, <a class="reference internal" href="thermo_style.html"><span class="doc">thermo_style</span></a>,
|
|
<a class="reference internal" href="undump.html"><span class="doc">undump</span></a>, <a class="reference internal" href="write_data.html"><span class="doc">write_data</span></a>,
|
|
<a class="reference internal" href="write_dump.html"><span class="doc">write_dump</span></a>, <a class="reference internal" href="write_restart.html"><span class="doc">write_restart</span></a></p>
|
|
<p>Actions:</p>
|
|
<p><a class="reference internal" href="delete_atoms.html"><span class="doc">delete_atoms</span></a>, <a class="reference internal" href="delete_bonds.html"><span class="doc">delete_bonds</span></a>,
|
|
<a class="reference internal" href="displace_atoms.html"><span class="doc">displace_atoms</span></a>, <a class="reference internal" href="change_box.html"><span class="doc">change_box</span></a>,
|
|
<a class="reference internal" href="minimize.html"><span class="doc">minimize</span></a>, <a class="reference internal" href="neb.html"><span class="doc">neb</span></a> <a class="reference internal" href="prd.html"><span class="doc">prd</span></a>,
|
|
<a class="reference internal" href="rerun.html"><span class="doc">rerun</span></a>, <a class="reference internal" href="run.html"><span class="doc">run</span></a>, <a class="reference internal" href="temper.html"><span class="doc">temper</span></a></p>
|
|
<p>Miscellaneous:</p>
|
|
<p><a class="reference internal" href="clear.html"><span class="doc">clear</span></a>, <a class="reference internal" href="echo.html"><span class="doc">echo</span></a>, <a class="reference internal" href="if.html"><span class="doc">if</span></a>,
|
|
<a class="reference internal" href="include.html"><span class="doc">include</span></a>, <a class="reference internal" href="jump.html"><span class="doc">jump</span></a>, <a class="reference internal" href="label.html"><span class="doc">label</span></a>,
|
|
<a class="reference internal" href="log.html"><span class="doc">log</span></a>, <a class="reference internal" href="next.html"><span class="doc">next</span></a>, <a class="reference internal" href="print.html"><span class="doc">print</span></a>,
|
|
<a class="reference internal" href="shell.html"><span class="doc">shell</span></a>, <a class="reference internal" href="variable.html"><span class="doc">variable</span></a></p>
|
|
<hr class="docutils" />
|
|
</div>
|
|
<div class="section" id="individual-commands">
|
|
<span id="comm"></span><span id="cmd-5"></span><h2>3.5. Individual commands</h2>
|
|
<p>This section lists all LAMMPS commands alphabetically, with a separate
|
|
listing below of styles within certain commands. The <a class="reference internal" href="#cmd-4"><span class="std std-ref">previous section</span></a> lists the same commands, grouped by category. Note
|
|
that some style options for some commands are part of specific LAMMPS
|
|
packages, which means they cannot be used unless the package was
|
|
included when LAMMPS was built. Not all packages are included in a
|
|
default LAMMPS build. These dependencies are listed as Restrictions
|
|
in the command’s documentation.</p>
|
|
<table border="1" class="docutils">
|
|
<colgroup>
|
|
<col width="17%" />
|
|
<col width="17%" />
|
|
<col width="15%" />
|
|
<col width="17%" />
|
|
<col width="17%" />
|
|
<col width="17%" />
|
|
</colgroup>
|
|
<tbody valign="top">
|
|
<tr class="row-odd"><td><a class="reference internal" href="angle_coeff.html"><span class="doc">angle_coeff</span></a></td>
|
|
<td><a class="reference internal" href="angle_style.html"><span class="doc">angle_style</span></a></td>
|
|
<td><a class="reference internal" href="atom_modify.html"><span class="doc">atom_modify</span></a></td>
|
|
<td><a class="reference internal" href="atom_style.html"><span class="doc">atom_style</span></a></td>
|
|
<td><a class="reference internal" href="balance.html"><span class="doc">balance</span></a></td>
|
|
<td><a class="reference internal" href="bond_coeff.html"><span class="doc">bond_coeff</span></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="bond_style.html"><span class="doc">bond_style</span></a></td>
|
|
<td><a class="reference internal" href="bond_write.html"><span class="doc">bond_write</span></a></td>
|
|
<td><a class="reference internal" href="boundary.html"><span class="doc">boundary</span></a></td>
|
|
<td><a class="reference internal" href="box.html"><span class="doc">box</span></a></td>
|
|
<td><a class="reference internal" href="change_box.html"><span class="doc">change_box</span></a></td>
|
|
<td><a class="reference internal" href="clear.html"><span class="doc">clear</span></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="comm_modify.html"><span class="doc">comm_modify</span></a></td>
|
|
<td><a class="reference internal" href="comm_style.html"><span class="doc">comm_style</span></a></td>
|
|
<td><a class="reference internal" href="compute.html"><span class="doc">compute</span></a></td>
|
|
<td><a class="reference internal" href="compute_modify.html"><span class="doc">compute_modify</span></a></td>
|
|
<td><a class="reference internal" href="create_atoms.html"><span class="doc">create_atoms</span></a></td>
|
|
<td><a class="reference internal" href="create_bonds.html"><span class="doc">create_bonds</span></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="create_box.html"><span class="doc">create_box</span></a></td>
|
|
<td><a class="reference internal" href="delete_atoms.html"><span class="doc">delete_atoms</span></a></td>
|
|
<td><a class="reference internal" href="delete_bonds.html"><span class="doc">delete_bonds</span></a></td>
|
|
<td><a class="reference internal" href="dielectric.html"><span class="doc">dielectric</span></a></td>
|
|
<td><a class="reference internal" href="dihedral_coeff.html"><span class="doc">dihedral_coeff</span></a></td>
|
|
<td><a class="reference internal" href="dihedral_style.html"><span class="doc">dihedral_style</span></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="dimension.html"><span class="doc">dimension</span></a></td>
|
|
<td><a class="reference internal" href="displace_atoms.html"><span class="doc">displace_atoms</span></a></td>
|
|
<td><a class="reference internal" href="dump.html"><span class="doc">dump</span></a></td>
|
|
<td><a class="reference internal" href="dump_image.html"><span class="doc">dump image</span></a></td>
|
|
<td><a class="reference internal" href="dump_modify.html"><span class="doc">dump_modify</span></a></td>
|
|
<td><a class="reference internal" href="dump_image.html"><span class="doc">dump movie</span></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="echo.html"><span class="doc">echo</span></a></td>
|
|
<td><a class="reference internal" href="fix.html"><span class="doc">fix</span></a></td>
|
|
<td><a class="reference internal" href="fix_modify.html"><span class="doc">fix_modify</span></a></td>
|
|
<td><a class="reference internal" href="group.html"><span class="doc">group</span></a></td>
|
|
<td><a class="reference internal" href="if.html"><span class="doc">if</span></a></td>
|
|
<td><a class="reference internal" href="info.html"><span class="doc">info</span></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="improper_coeff.html"><span class="doc">improper_coeff</span></a></td>
|
|
<td><a class="reference internal" href="improper_style.html"><span class="doc">improper_style</span></a></td>
|
|
<td><a class="reference internal" href="include.html"><span class="doc">include</span></a></td>
|
|
<td><a class="reference internal" href="jump.html"><span class="doc">jump</span></a></td>
|
|
<td><a class="reference internal" href="kspace_modify.html"><span class="doc">kspace_modify</span></a></td>
|
|
<td><a class="reference internal" href="kspace_style.html"><span class="doc">kspace_style</span></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="label.html"><span class="doc">label</span></a></td>
|
|
<td><a class="reference internal" href="lattice.html"><span class="doc">lattice</span></a></td>
|
|
<td><a class="reference internal" href="log.html"><span class="doc">log</span></a></td>
|
|
<td><a class="reference internal" href="mass.html"><span class="doc">mass</span></a></td>
|
|
<td><a class="reference internal" href="minimize.html"><span class="doc">minimize</span></a></td>
|
|
<td><a class="reference internal" href="min_modify.html"><span class="doc">min_modify</span></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="min_style.html"><span class="doc">min_style</span></a></td>
|
|
<td><a class="reference internal" href="molecule.html"><span class="doc">molecule</span></a></td>
|
|
<td><a class="reference internal" href="neb.html"><span class="doc">neb</span></a></td>
|
|
<td><a class="reference internal" href="neigh_modify.html"><span class="doc">neigh_modify</span></a></td>
|
|
<td><a class="reference internal" href="neighbor.html"><span class="doc">neighbor</span></a></td>
|
|
<td><a class="reference internal" href="newton.html"><span class="doc">newton</span></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="next.html"><span class="doc">next</span></a></td>
|
|
<td><a class="reference internal" href="package.html"><span class="doc">package</span></a></td>
|
|
<td><a class="reference internal" href="pair_coeff.html"><span class="doc">pair_coeff</span></a></td>
|
|
<td><a class="reference internal" href="pair_modify.html"><span class="doc">pair_modify</span></a></td>
|
|
<td><a class="reference internal" href="pair_style.html"><span class="doc">pair_style</span></a></td>
|
|
<td><a class="reference internal" href="pair_write.html"><span class="doc">pair_write</span></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="partition.html"><span class="doc">partition</span></a></td>
|
|
<td><a class="reference internal" href="prd.html"><span class="doc">prd</span></a></td>
|
|
<td><a class="reference internal" href="print.html"><span class="doc">print</span></a></td>
|
|
<td><a class="reference internal" href="processors.html"><span class="doc">processors</span></a></td>
|
|
<td><a class="reference internal" href="python.html"><span class="doc">python</span></a></td>
|
|
<td><a class="reference internal" href="quit.html"><span class="doc">quit</span></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="read_data.html"><span class="doc">read_data</span></a></td>
|
|
<td><a class="reference internal" href="read_dump.html"><span class="doc">read_dump</span></a></td>
|
|
<td><a class="reference internal" href="read_restart.html"><span class="doc">read_restart</span></a></td>
|
|
<td><a class="reference internal" href="region.html"><span class="doc">region</span></a></td>
|
|
<td><a class="reference internal" href="replicate.html"><span class="doc">replicate</span></a></td>
|
|
<td><a class="reference internal" href="rerun.html"><span class="doc">rerun</span></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="reset_timestep.html"><span class="doc">reset_timestep</span></a></td>
|
|
<td><a class="reference internal" href="restart.html"><span class="doc">restart</span></a></td>
|
|
<td><a class="reference internal" href="run.html"><span class="doc">run</span></a></td>
|
|
<td><a class="reference internal" href="run_style.html"><span class="doc">run_style</span></a></td>
|
|
<td><a class="reference internal" href="set.html"><span class="doc">set</span></a></td>
|
|
<td><a class="reference internal" href="shell.html"><span class="doc">shell</span></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="special_bonds.html"><span class="doc">special_bonds</span></a></td>
|
|
<td><a class="reference internal" href="suffix.html"><span class="doc">suffix</span></a></td>
|
|
<td><a class="reference internal" href="tad.html"><span class="doc">tad</span></a></td>
|
|
<td><a class="reference internal" href="temper.html"><span class="doc">temper</span></a></td>
|
|
<td><a class="reference internal" href="thermo.html"><span class="doc">thermo</span></a></td>
|
|
<td><a class="reference internal" href="thermo_modify.html"><span class="doc">thermo_modify</span></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="thermo_style.html"><span class="doc">thermo_style</span></a></td>
|
|
<td><a class="reference internal" href="timer.html"><span class="doc">timer</span></a></td>
|
|
<td><a class="reference internal" href="timestep.html"><span class="doc">timestep</span></a></td>
|
|
<td><a class="reference internal" href="uncompute.html"><span class="doc">uncompute</span></a></td>
|
|
<td><a class="reference internal" href="undump.html"><span class="doc">undump</span></a></td>
|
|
<td><a class="reference internal" href="unfix.html"><span class="doc">unfix</span></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="units.html"><span class="doc">units</span></a></td>
|
|
<td><a class="reference internal" href="variable.html"><span class="doc">variable</span></a></td>
|
|
<td><a class="reference internal" href="velocity.html"><span class="doc">velocity</span></a></td>
|
|
<td><a class="reference internal" href="write_coeff.html"><span class="doc">write_coeff</span></a></td>
|
|
<td><a class="reference internal" href="write_data.html"><span class="doc">write_data</span></a></td>
|
|
<td><a class="reference internal" href="write_dump.html"><span class="doc">write_dump</span></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="write_restart.html"><span class="doc">write_restart</span></a></td>
|
|
<td> </td>
|
|
<td> </td>
|
|
<td> </td>
|
|
<td> </td>
|
|
<td> </td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
<p>These are additional commands in USER packages, which can be used if
|
|
<a class="reference internal" href="Section_start.html#start-3"><span class="std std-ref">LAMMPS is built with the appropriate package</span></a>.</p>
|
|
<table border="1" class="docutils">
|
|
<colgroup>
|
|
<col width="41%" />
|
|
<col width="29%" />
|
|
<col width="29%" />
|
|
</colgroup>
|
|
<tbody valign="top">
|
|
<tr class="row-odd"><td><a class="reference internal" href="dump_custom_vtk.html"><span class="doc">dump custom/vtk</span></a></td>
|
|
<td><a class="reference internal" href="group2ndx.html"><span class="doc">group2ndx</span></a></td>
|
|
<td><a class="reference internal" href="group2ndx.html"><span class="doc">ndx2group</span></a></td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
<hr class="docutils" />
|
|
<div class="section" id="fix-styles">
|
|
<h2>3.6. Fix styles</h2>
|
|
<p>See the <a class="reference internal" href="fix.html"><span class="doc">fix</span></a> command for one-line descriptions of each style
|
|
or click on the style itself for a full description. Some of the
|
|
styles have accelerated versions, which can be used if LAMMPS is built
|
|
with the <a class="reference internal" href="Section_accelerate.html"><span class="doc">appropriate accelerated package</span></a>.
|
|
This is indicated by additional letters in parenthesis: g = GPU, i =
|
|
USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.</p>
|
|
<table border="1" class="docutils">
|
|
<colgroup>
|
|
<col width="15%" />
|
|
<col width="11%" />
|
|
<col width="13%" />
|
|
<col width="12%" />
|
|
<col width="12%" />
|
|
<col width="12%" />
|
|
<col width="10%" />
|
|
<col width="15%" />
|
|
</colgroup>
|
|
<tbody valign="top">
|
|
<tr class="row-odd"><td><a class="reference internal" href="fix_adapt.html"><span class="doc">adapt</span></a></td>
|
|
<td><a class="reference internal" href="fix_addforce.html"><span class="doc">addforce</span></a></td>
|
|
<td><a class="reference internal" href="fix_append_atoms.html"><span class="doc">append/atoms</span></a></td>
|
|
<td><a class="reference internal" href="fix_atom_swap.html"><span class="doc">atom/swap</span></a></td>
|
|
<td><a class="reference internal" href="fix_aveforce.html"><span class="doc">aveforce</span></a></td>
|
|
<td><a class="reference internal" href="fix_ave_atom.html"><span class="doc">ave/atom</span></a></td>
|
|
<td><a class="reference internal" href="fix_ave_chunk.html"><span class="doc">ave/chunk</span></a></td>
|
|
<td><a class="reference internal" href="fix_ave_correlate.html"><span class="doc">ave/correlate</span></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="fix_ave_histo.html"><span class="doc">ave/histo</span></a></td>
|
|
<td><a class="reference internal" href="fix_ave_histo.html"><span class="doc">ave/histo/weight</span></a></td>
|
|
<td><a class="reference internal" href="fix_ave_time.html"><span class="doc">ave/time</span></a></td>
|
|
<td><a class="reference internal" href="fix_balance.html"><span class="doc">balance</span></a></td>
|
|
<td><a class="reference internal" href="fix_bond_break.html"><span class="doc">bond/break</span></a></td>
|
|
<td><a class="reference internal" href="fix_bond_create.html"><span class="doc">bond/create</span></a></td>
|
|
<td><a class="reference internal" href="fix_bond_swap.html"><span class="doc">bond/swap</span></a></td>
|
|
<td><a class="reference internal" href="fix_box_relax.html"><span class="doc">box/relax</span></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="fix_deform.html"><span class="doc">deform (k)</span></a></td>
|
|
<td><a class="reference internal" href="fix_deposit.html"><span class="doc">deposit</span></a></td>
|
|
<td><a class="reference internal" href="fix_drag.html"><span class="doc">drag</span></a></td>
|
|
<td><a class="reference internal" href="fix_dt_reset.html"><span class="doc">dt/reset</span></a></td>
|
|
<td><a class="reference internal" href="fix_efield.html"><span class="doc">efield</span></a></td>
|
|
<td><a class="reference internal" href="fix_ehex.html"><span class="doc">ehex</span></a></td>
|
|
<td><a class="reference internal" href="fix_enforce2d.html"><span class="doc">enforce2d</span></a></td>
|
|
<td><a class="reference internal" href="fix_evaporate.html"><span class="doc">evaporate</span></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="fix_external.html"><span class="doc">external</span></a></td>
|
|
<td><a class="reference internal" href="fix_freeze.html"><span class="doc">freeze</span></a></td>
|
|
<td><a class="reference internal" href="fix_gcmc.html"><span class="doc">gcmc</span></a></td>
|
|
<td><a class="reference internal" href="fix_gld.html"><span class="doc">gld</span></a></td>
|
|
<td><a class="reference internal" href="fix_gravity.html"><span class="doc">gravity (o)</span></a></td>
|
|
<td><a class="reference internal" href="fix_heat.html"><span class="doc">heat</span></a></td>
|
|
<td><a class="reference internal" href="fix_indent.html"><span class="doc">indent</span></a></td>
|
|
<td><a class="reference internal" href="fix_langevin.html"><span class="doc">langevin (k)</span></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="fix_lineforce.html"><span class="doc">lineforce</span></a></td>
|
|
<td><a class="reference internal" href="fix_momentum.html"><span class="doc">momentum</span></a></td>
|
|
<td><a class="reference internal" href="fix_move.html"><span class="doc">move</span></a></td>
|
|
<td><a class="reference internal" href="fix_msst.html"><span class="doc">msst</span></a></td>
|
|
<td><a class="reference internal" href="fix_neb.html"><span class="doc">neb</span></a></td>
|
|
<td><a class="reference internal" href="fix_nh.html"><span class="doc">nph (ko)</span></a></td>
|
|
<td><a class="reference internal" href="fix_nphug.html"><span class="doc">nphug (o)</span></a></td>
|
|
<td><a class="reference internal" href="fix_nph_asphere.html"><span class="doc">nph/asphere (o)</span></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="fix_nph_body.html"><span class="doc">nph/body</span></a></td>
|
|
<td><a class="reference internal" href="fix_nph_sphere.html"><span class="doc">nph/sphere (o)</span></a></td>
|
|
<td><a class="reference internal" href="fix_nh.html"><span class="doc">npt (kio)</span></a></td>
|
|
<td><a class="reference internal" href="fix_npt_asphere.html"><span class="doc">npt/asphere (o)</span></a></td>
|
|
<td><a class="reference internal" href="fix_npt_body.html"><span class="doc">npt/body</span></a></td>
|
|
<td><a class="reference internal" href="fix_npt_sphere.html"><span class="doc">npt/sphere (o)</span></a></td>
|
|
<td><a class="reference internal" href="fix_nve.html"><span class="doc">nve (kio)</span></a></td>
|
|
<td><a class="reference internal" href="fix_nve_asphere.html"><span class="doc">nve/asphere (i)</span></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="fix_nve_asphere_noforce.html"><span class="doc">nve/asphere/noforce</span></a></td>
|
|
<td><a class="reference internal" href="fix_nve_body.html"><span class="doc">nve/body</span></a></td>
|
|
<td><a class="reference internal" href="fix_nve_limit.html"><span class="doc">nve/limit</span></a></td>
|
|
<td><a class="reference internal" href="fix_nve_line.html"><span class="doc">nve/line</span></a></td>
|
|
<td><a class="reference internal" href="fix_nve_noforce.html"><span class="doc">nve/noforce</span></a></td>
|
|
<td><a class="reference internal" href="fix_nve_sphere.html"><span class="doc">nve/sphere (o)</span></a></td>
|
|
<td><a class="reference internal" href="fix_nve_tri.html"><span class="doc">nve/tri</span></a></td>
|
|
<td><a class="reference internal" href="fix_nh.html"><span class="doc">nvt (iko)</span></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="fix_nvt_asphere.html"><span class="doc">nvt/asphere (o)</span></a></td>
|
|
<td><a class="reference internal" href="fix_nvt_body.html"><span class="doc">nvt/body</span></a></td>
|
|
<td><a class="reference internal" href="fix_nvt_sllod.html"><span class="doc">nvt/sllod (io)</span></a></td>
|
|
<td><a class="reference internal" href="fix_nvt_sphere.html"><span class="doc">nvt/sphere (o)</span></a></td>
|
|
<td><a class="reference internal" href="fix_oneway.html"><span class="doc">oneway</span></a></td>
|
|
<td><a class="reference internal" href="fix_orient.html"><span class="doc">orient/bcc</span></a></td>
|
|
<td><a class="reference internal" href="fix_orient.html"><span class="doc">orient/fcc</span></a></td>
|
|
<td><a class="reference internal" href="fix_planeforce.html"><span class="doc">planeforce</span></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="fix_poems.html"><span class="doc">poems</span></a></td>
|
|
<td><a class="reference internal" href="fix_pour.html"><span class="doc">pour</span></a></td>
|
|
<td><a class="reference internal" href="fix_press_berendsen.html"><span class="doc">press/berendsen</span></a></td>
|
|
<td><a class="reference internal" href="fix_print.html"><span class="doc">print</span></a></td>
|
|
<td><a class="reference internal" href="fix_property_atom.html"><span class="doc">property/atom</span></a></td>
|
|
<td><a class="reference internal" href="fix_qeq_comb.html"><span class="doc">qeq/comb (o)</span></a></td>
|
|
<td><a class="reference internal" href="fix_qeq.html"><span class="doc">qeq/dynamic</span></a></td>
|
|
<td><a class="reference internal" href="fix_qeq.html"><span class="doc">qeq/fire</span></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="fix_qeq.html"><span class="doc">qeq/point</span></a></td>
|
|
<td><a class="reference internal" href="fix_qeq.html"><span class="doc">qeq/shielded</span></a></td>
|
|
<td><a class="reference internal" href="fix_qeq.html"><span class="doc">qeq/slater</span></a></td>
|
|
<td><a class="reference internal" href="fix_shake.html"><span class="doc">rattle</span></a></td>
|
|
<td><a class="reference internal" href="fix_reax_bonds.html"><span class="doc">reax/bonds</span></a></td>
|
|
<td><a class="reference internal" href="fix_recenter.html"><span class="doc">recenter</span></a></td>
|
|
<td><a class="reference internal" href="fix_restrain.html"><span class="doc">restrain</span></a></td>
|
|
<td><a class="reference internal" href="fix_rigid.html"><span class="doc">rigid (o)</span></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="fix_rigid.html"><span class="doc">rigid/nph (o)</span></a></td>
|
|
<td><a class="reference internal" href="fix_rigid.html"><span class="doc">rigid/npt (o)</span></a></td>
|
|
<td><a class="reference internal" href="fix_rigid.html"><span class="doc">rigid/nve (o)</span></a></td>
|
|
<td><a class="reference internal" href="fix_rigid.html"><span class="doc">rigid/nvt (o)</span></a></td>
|
|
<td><a class="reference internal" href="fix_rigid.html"><span class="doc">rigid/small (o)</span></a></td>
|
|
<td><a class="reference internal" href="fix_rigid.html"><span class="doc">rigid/small/nph</span></a></td>
|
|
<td><a class="reference internal" href="fix_rigid.html"><span class="doc">rigid/small/npt</span></a></td>
|
|
<td><a class="reference internal" href="fix_rigid.html"><span class="doc">rigid/small/nve</span></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="fix_rigid.html"><span class="doc">rigid/small/nvt</span></a></td>
|
|
<td><a class="reference internal" href="fix_setforce.html"><span class="doc">setforce (k)</span></a></td>
|
|
<td><a class="reference internal" href="fix_shake.html"><span class="doc">shake</span></a></td>
|
|
<td><a class="reference internal" href="fix_spring.html"><span class="doc">spring</span></a></td>
|
|
<td><a class="reference internal" href="fix_spring_chunk.html"><span class="doc">spring/chunk</span></a></td>
|
|
<td><a class="reference internal" href="fix_spring_rg.html"><span class="doc">spring/rg</span></a></td>
|
|
<td><a class="reference internal" href="fix_spring_self.html"><span class="doc">spring/self</span></a></td>
|
|
<td><a class="reference internal" href="fix_srd.html"><span class="doc">srd</span></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="fix_store_force.html"><span class="doc">store/force</span></a></td>
|
|
<td><a class="reference internal" href="fix_store_state.html"><span class="doc">store/state</span></a></td>
|
|
<td><a class="reference internal" href="fix_temp_berendsen.html"><span class="doc">temp/berendsen</span></a></td>
|
|
<td><a class="reference internal" href="fix_temp_csvr.html"><span class="doc">temp/csld</span></a></td>
|
|
<td><a class="reference internal" href="fix_temp_csvr.html"><span class="doc">temp/csvr</span></a></td>
|
|
<td><a class="reference internal" href="fix_temp_rescale.html"><span class="doc">temp/rescale</span></a></td>
|
|
<td><a class="reference internal" href="fix_tfmc.html"><span class="doc">tfmc</span></a></td>
|
|
<td><a class="reference internal" href="fix_thermal_conductivity.html"><span class="doc">thermal/conductivity</span></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="fix_tmd.html"><span class="doc">tmd</span></a></td>
|
|
<td><a class="reference internal" href="fix_ttm.html"><span class="doc">ttm</span></a></td>
|
|
<td><a class="reference internal" href="fix_tune_kspace.html"><span class="doc">tune/kspace</span></a></td>
|
|
<td><a class="reference internal" href="fix_vector.html"><span class="doc">vector</span></a></td>
|
|
<td><a class="reference internal" href="fix_viscosity.html"><span class="doc">viscosity</span></a></td>
|
|
<td><a class="reference internal" href="fix_viscous.html"><span class="doc">viscous</span></a></td>
|
|
<td><a class="reference internal" href="fix_wall.html"><span class="doc">wall/colloid</span></a></td>
|
|
<td><a class="reference internal" href="fix_wall_gran.html"><span class="doc">wall/gran</span></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="fix_wall.html"><span class="doc">wall/harmonic</span></a></td>
|
|
<td><a class="reference internal" href="fix_wall.html"><span class="doc">wall/lj1043</span></a></td>
|
|
<td><a class="reference internal" href="fix_wall.html"><span class="doc">wall/lj126</span></a></td>
|
|
<td><a class="reference internal" href="fix_wall.html"><span class="doc">wall/lj93</span></a></td>
|
|
<td><a class="reference internal" href="fix_wall_piston.html"><span class="doc">wall/piston</span></a></td>
|
|
<td><a class="reference internal" href="fix_wall_reflect.html"><span class="doc">wall/reflect (k)</span></a></td>
|
|
<td><a class="reference internal" href="fix_wall_region.html"><span class="doc">wall/region</span></a></td>
|
|
<td><a class="reference internal" href="fix_wall_srd.html"><span class="doc">wall/srd</span></a></td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
<p>These are additional fix styles in USER packages, which can be used if
|
|
<a class="reference internal" href="Section_start.html#start-3"><span class="std std-ref">LAMMPS is built with the appropriate package</span></a>.</p>
|
|
<table border="1" class="docutils">
|
|
<colgroup>
|
|
<col width="23%" />
|
|
<col width="15%" />
|
|
<col width="15%" />
|
|
<col width="15%" />
|
|
<col width="20%" />
|
|
<col width="13%" />
|
|
</colgroup>
|
|
<tbody valign="top">
|
|
<tr class="row-odd"><td><a class="reference internal" href="fix_adapt_fep.html"><span class="doc">adapt/fep</span></a></td>
|
|
<td><a class="reference internal" href="fix_addtorque.html"><span class="doc">addtorque</span></a></td>
|
|
<td><a class="reference internal" href="fix_atc.html"><span class="doc">atc</span></a></td>
|
|
<td><a class="reference internal" href="fix_ave_correlate_long.html"><span class="doc">ave/correlate/long</span></a></td>
|
|
<td><a class="reference internal" href="fix_colvars.html"><span class="doc">colvars</span></a></td>
|
|
<td><a class="reference internal" href="fix_drude.html"><span class="doc">drude</span></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="fix_drude_transform.html"><span class="doc">drude/transform/direct</span></a></td>
|
|
<td><a class="reference internal" href="fix_drude_transform.html"><span class="doc">drude/transform/reverse</span></a></td>
|
|
<td><a class="reference internal" href="fix_eos_cv.html"><span class="doc">eos/cv</span></a></td>
|
|
<td><a class="reference internal" href="fix_eos_table.html"><span class="doc">eos/table</span></a></td>
|
|
<td><a class="reference internal" href="fix_eos_table_rx.html"><span class="doc">eos/table/rx</span></a></td>
|
|
<td><a class="reference internal" href="fix_gle.html"><span class="doc">gle</span></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="fix_imd.html"><span class="doc">imd</span></a></td>
|
|
<td><a class="reference internal" href="fix_ipi.html"><span class="doc">ipi</span></a></td>
|
|
<td><a class="reference internal" href="fix_langevin_drude.html"><span class="doc">langevin/drude</span></a></td>
|
|
<td><a class="reference internal" href="fix_langevin_eff.html"><span class="doc">langevin/eff</span></a></td>
|
|
<td><a class="reference internal" href="fix_lb_fluid.html"><span class="doc">lb/fluid</span></a></td>
|
|
<td><a class="reference internal" href="fix_lb_momentum.html"><span class="doc">lb/momentum</span></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="fix_lb_pc.html"><span class="doc">lb/pc</span></a></td>
|
|
<td><a class="reference internal" href="fix_lb_rigid_pc_sphere.html"><span class="doc">lb/rigid/pc/sphere</span></a></td>
|
|
<td><a class="reference internal" href="fix_lb_viscous.html"><span class="doc">lb/viscous</span></a></td>
|
|
<td><a class="reference internal" href="fix_meso.html"><span class="doc">meso</span></a></td>
|
|
<td><a class="reference internal" href="fix_manifoldforce.html"><span class="doc">manifoldforce</span></a></td>
|
|
<td><a class="reference internal" href="fix_meso_stationary.html"><span class="doc">meso/stationary</span></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="fix_nve_manifold_rattle.html"><span class="doc">nve/manifold/rattle</span></a></td>
|
|
<td><a class="reference internal" href="fix_nvt_manifold_rattle.html"><span class="doc">nvt/manifold/rattle</span></a></td>
|
|
<td><a class="reference internal" href="fix_nh_eff.html"><span class="doc">nph/eff</span></a></td>
|
|
<td><a class="reference internal" href="fix_nh_eff.html"><span class="doc">npt/eff</span></a></td>
|
|
<td><a class="reference internal" href="fix_nve_eff.html"><span class="doc">nve/eff</span></a></td>
|
|
<td><a class="reference internal" href="fix_nh_eff.html"><span class="doc">nvt/eff</span></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="fix_nvt_sllod_eff.html"><span class="doc">nvt/sllod/eff</span></a></td>
|
|
<td><a class="reference internal" href="fix_phonon.html"><span class="doc">phonon</span></a></td>
|
|
<td><a class="reference internal" href="fix_pimd.html"><span class="doc">pimd</span></a></td>
|
|
<td><a class="reference internal" href="fix_qbmsst.html"><span class="doc">qbmsst</span></a></td>
|
|
<td><a class="reference internal" href="fix_qeq_reax.html"><span class="doc">qeq/reax</span></a></td>
|
|
<td><a class="reference internal" href="fix_qmmm.html"><span class="doc">qmmm</span></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="fix_qtb.html"><span class="doc">qtb</span></a></td>
|
|
<td><a class="reference internal" href="fix_reax_bonds.html"><span class="doc">reax/c/bonds</span></a></td>
|
|
<td><a class="reference internal" href="fix_reaxc_species.html"><span class="doc">reax/c/species</span></a></td>
|
|
<td><a class="reference internal" href="fix_rx.html"><span class="doc">rx</span></a></td>
|
|
<td><a class="reference internal" href="fix_saed_vtk.html"><span class="doc">saed/vtk</span></a></td>
|
|
<td><a class="reference internal" href="fix_shardlow.html"><span class="doc">shardlow</span></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="fix_smd.html"><span class="doc">smd</span></a></td>
|
|
<td><a class="reference internal" href="fix_smd_adjust_dt.html"><span class="doc">smd/adjust/dt</span></a></td>
|
|
<td><a class="reference internal" href="fix_smd_integrate_tlsph.html"><span class="doc">smd/integrate/tlsph</span></a></td>
|
|
<td><a class="reference internal" href="fix_smd_integrate_ulsph.html"><span class="doc">smd/integrate/ulsph</span></a></td>
|
|
<td><a class="reference internal" href="fix_smd_move_triangulated_surface.html"><span class="doc">smd/move/triangulated/surface</span></a></td>
|
|
<td><a class="reference internal" href="fix_smd_setvel.html"><span class="doc">smd/setvel</span></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="fix_smd_tlsph_reference_configuration.html"><span class="doc">smd/tlsph/reference/configuration</span></a></td>
|
|
<td><a class="reference internal" href="fix_smd_wall_surface.html"><span class="doc">smd/wall/surface</span></a></td>
|
|
<td><a class="reference internal" href="fix_temp_rescale_eff.html"><span class="doc">temp/rescale/eff</span></a></td>
|
|
<td><a class="reference internal" href="fix_ti_rs.html"><span class="doc">ti/rs</span></a></td>
|
|
<td><a class="reference internal" href="fix_ti_spring.html"><span class="doc">ti/spring</span></a></td>
|
|
<td><a class="reference internal" href="fix_ttm.html"><span class="doc">ttm/mod</span></a></td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
<hr class="docutils" />
|
|
<div class="section" id="compute-styles">
|
|
<h2>3.7. Compute styles</h2>
|
|
<p>See the <a class="reference internal" href="compute.html"><span class="doc">compute</span></a> command for one-line descriptions of
|
|
each style or click on the style itself for a full description. Some
|
|
of the styles have accelerated versions, which can be used if LAMMPS
|
|
is built with the <a class="reference internal" href="Section_accelerate.html"><span class="doc">appropriate accelerated package</span></a>. This is indicated by additional
|
|
letters in parenthesis: g = GPU, i = USER-INTEL, k =
|
|
KOKKOS, o = USER-OMP, t = OPT.</p>
|
|
<table border="1" class="docutils">
|
|
<colgroup>
|
|
<col width="16%" />
|
|
<col width="16%" />
|
|
<col width="16%" />
|
|
<col width="16%" />
|
|
<col width="17%" />
|
|
<col width="19%" />
|
|
</colgroup>
|
|
<tbody valign="top">
|
|
<tr class="row-odd"><td><a class="reference internal" href="compute_angle.html"><span class="doc">angle</span></a></td>
|
|
<td><a class="reference internal" href="compute_angle_local.html"><span class="doc">angle/local</span></a></td>
|
|
<td><a class="reference internal" href="compute_angmom_chunk.html"><span class="doc">angmom/chunk</span></a></td>
|
|
<td><a class="reference internal" href="compute_body_local.html"><span class="doc">body/local</span></a></td>
|
|
<td><a class="reference internal" href="compute_bond.html"><span class="doc">bond</span></a></td>
|
|
<td><a class="reference internal" href="compute_bond_local.html"><span class="doc">bond/local</span></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="compute_centro_atom.html"><span class="doc">centro/atom</span></a></td>
|
|
<td><a class="reference internal" href="compute_chunk_atom.html"><span class="doc">chunk/atom</span></a></td>
|
|
<td><a class="reference internal" href="compute_cluster_atom.html"><span class="doc">cluster/atom</span></a></td>
|
|
<td><a class="reference internal" href="compute_cna_atom.html"><span class="doc">cna/atom</span></a></td>
|
|
<td><a class="reference internal" href="compute_com.html"><span class="doc">com</span></a></td>
|
|
<td><a class="reference internal" href="compute_com_chunk.html"><span class="doc">com/chunk</span></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="compute_contact_atom.html"><span class="doc">contact/atom</span></a></td>
|
|
<td><a class="reference internal" href="compute_coord_atom.html"><span class="doc">coord/atom</span></a></td>
|
|
<td><a class="reference internal" href="compute_damage_atom.html"><span class="doc">damage/atom</span></a></td>
|
|
<td><a class="reference internal" href="compute_dihedral.html"><span class="doc">dihedral</span></a></td>
|
|
<td><a class="reference internal" href="compute_dihedral_local.html"><span class="doc">dihedral/local</span></a></td>
|
|
<td><a class="reference internal" href="compute_dilatation_atom.html"><span class="doc">dilatation/atom</span></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="compute_dipole_chunk.html"><span class="doc">dipole/chunk</span></a></td>
|
|
<td><a class="reference internal" href="compute_displace_atom.html"><span class="doc">displace/atom</span></a></td>
|
|
<td><a class="reference internal" href="compute_erotate_asphere.html"><span class="doc">erotate/asphere</span></a></td>
|
|
<td><a class="reference internal" href="compute_erotate_rigid.html"><span class="doc">erotate/rigid</span></a></td>
|
|
<td><a class="reference internal" href="compute_erotate_sphere.html"><span class="doc">erotate/sphere</span></a></td>
|
|
<td><a class="reference internal" href="compute_erotate_sphere_atom.html"><span class="doc">erotate/sphere/atom</span></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="compute_event_displace.html"><span class="doc">event/displace</span></a></td>
|
|
<td><a class="reference internal" href="compute_group_group.html"><span class="doc">group/group</span></a></td>
|
|
<td><a class="reference internal" href="compute_gyration.html"><span class="doc">gyration</span></a></td>
|
|
<td><a class="reference internal" href="compute_gyration_chunk.html"><span class="doc">gyration/chunk</span></a></td>
|
|
<td><a class="reference internal" href="compute_heat_flux.html"><span class="doc">heat/flux</span></a></td>
|
|
<td><a class="reference internal" href="compute_hexorder_atom.html"><span class="doc">hexorder/atom</span></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="compute_improper.html"><span class="doc">improper</span></a></td>
|
|
<td><a class="reference internal" href="compute_improper_local.html"><span class="doc">improper/local</span></a></td>
|
|
<td><a class="reference internal" href="compute_inertia_chunk.html"><span class="doc">inertia/chunk</span></a></td>
|
|
<td><a class="reference internal" href="compute_ke.html"><span class="doc">ke</span></a></td>
|
|
<td><a class="reference internal" href="compute_ke_atom.html"><span class="doc">ke/atom</span></a></td>
|
|
<td><a class="reference internal" href="compute_ke_rigid.html"><span class="doc">ke/rigid</span></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="compute_msd.html"><span class="doc">msd</span></a></td>
|
|
<td><a class="reference internal" href="compute_msd_chunk.html"><span class="doc">msd/chunk</span></a></td>
|
|
<td><a class="reference internal" href="compute_msd_nongauss.html"><span class="doc">msd/nongauss</span></a></td>
|
|
<td><a class="reference internal" href="compute_omega_chunk.html"><span class="doc">omega/chunk</span></a></td>
|
|
<td><a class="reference internal" href="compute_orientorder_atom.html"><span class="doc">orientorder/atom</span></a></td>
|
|
<td><a class="reference internal" href="compute_pair.html"><span class="doc">pair</span></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="compute_pair_local.html"><span class="doc">pair/local</span></a></td>
|
|
<td><a class="reference internal" href="compute_pe.html"><span class="doc">pe</span></a></td>
|
|
<td><a class="reference internal" href="compute_pe_atom.html"><span class="doc">pe/atom</span></a></td>
|
|
<td><a class="reference internal" href="compute_plasticity_atom.html"><span class="doc">plasticity/atom</span></a></td>
|
|
<td><a class="reference internal" href="compute_pressure.html"><span class="doc">pressure</span></a></td>
|
|
<td><a class="reference internal" href="compute_property_atom.html"><span class="doc">property/atom</span></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="compute_property_local.html"><span class="doc">property/local</span></a></td>
|
|
<td><a class="reference internal" href="compute_property_chunk.html"><span class="doc">property/chunk</span></a></td>
|
|
<td><a class="reference internal" href="compute_rdf.html"><span class="doc">rdf</span></a></td>
|
|
<td><a class="reference internal" href="compute_reduce.html"><span class="doc">reduce</span></a></td>
|
|
<td><a class="reference internal" href="compute_reduce.html"><span class="doc">reduce/region</span></a></td>
|
|
<td><a class="reference internal" href="compute_rigid_local.html"><span class="doc">rigid/local</span></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="compute_slice.html"><span class="doc">slice</span></a></td>
|
|
<td><a class="reference internal" href="compute_sna_atom.html"><span class="doc">sna/atom</span></a></td>
|
|
<td><a class="reference internal" href="compute_sna_atom.html"><span class="doc">snad/atom</span></a></td>
|
|
<td><a class="reference internal" href="compute_sna_atom.html"><span class="doc">snav/atom</span></a></td>
|
|
<td><a class="reference internal" href="compute_stress_atom.html"><span class="doc">stress/atom</span></a></td>
|
|
<td><a class="reference internal" href="compute_temp.html"><span class="doc">temp (k)</span></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="compute_temp_asphere.html"><span class="doc">temp/asphere</span></a></td>
|
|
<td><a class="reference internal" href="compute_temp_body.html"><span class="doc">temp/body</span></a></td>
|
|
<td><a class="reference internal" href="compute_temp_chunk.html"><span class="doc">temp/chunk</span></a></td>
|
|
<td><a class="reference internal" href="compute_temp_com.html"><span class="doc">temp/com</span></a></td>
|
|
<td><a class="reference internal" href="compute_temp_deform.html"><span class="doc">temp/deform</span></a></td>
|
|
<td><a class="reference internal" href="compute_temp_partial.html"><span class="doc">temp/partial</span></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="compute_temp_profile.html"><span class="doc">temp/profile</span></a></td>
|
|
<td><a class="reference internal" href="compute_temp_ramp.html"><span class="doc">temp/ramp</span></a></td>
|
|
<td><a class="reference internal" href="compute_temp_region.html"><span class="doc">temp/region</span></a></td>
|
|
<td><a class="reference internal" href="compute_temp_sphere.html"><span class="doc">temp/sphere</span></a></td>
|
|
<td><a class="reference internal" href="compute_ti.html"><span class="doc">ti</span></a></td>
|
|
<td><a class="reference internal" href="compute_torque_chunk.html"><span class="doc">torque/chunk</span></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="compute_vacf.html"><span class="doc">vacf</span></a></td>
|
|
<td><a class="reference internal" href="compute_vcm_chunk.html"><span class="doc">vcm/chunk</span></a></td>
|
|
<td><a class="reference internal" href="compute_voronoi_atom.html"><span class="doc">voronoi/atom</span></a></td>
|
|
<td> </td>
|
|
<td> </td>
|
|
<td> </td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
<p>These are additional compute styles in USER packages, which can be
|
|
used if <a class="reference internal" href="Section_start.html#start-3"><span class="std std-ref">LAMMPS is built with the appropriate package</span></a>.</p>
|
|
<table border="1" class="docutils">
|
|
<colgroup>
|
|
<col width="16%" />
|
|
<col width="15%" />
|
|
<col width="18%" />
|
|
<col width="17%" />
|
|
<col width="15%" />
|
|
<col width="19%" />
|
|
</colgroup>
|
|
<tbody valign="top">
|
|
<tr class="row-odd"><td><a class="reference internal" href="compute_ackland_atom.html"><span class="doc">ackland/atom</span></a></td>
|
|
<td><a class="reference internal" href="compute_basal_atom.html"><span class="doc">basal/atom</span></a></td>
|
|
<td><a class="reference internal" href="compute_dpd.html"><span class="doc">dpd</span></a></td>
|
|
<td><a class="reference internal" href="compute_dpd_atom.html"><span class="doc">dpd/atom</span></a></td>
|
|
<td><a class="reference internal" href="compute_fep.html"><span class="doc">fep</span></a></td>
|
|
<td><a class="reference internal" href="compute_tally.html"><span class="doc">force/tally</span></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="compute_tally.html"><span class="doc">heat/flux/tally</span></a></td>
|
|
<td><a class="reference internal" href="compute_ke_eff.html"><span class="doc">ke/eff</span></a></td>
|
|
<td><a class="reference internal" href="compute_ke_atom_eff.html"><span class="doc">ke/atom/eff</span></a></td>
|
|
<td><a class="reference internal" href="compute_meso_e_atom.html"><span class="doc">meso/e/atom</span></a></td>
|
|
<td><a class="reference internal" href="compute_meso_rho_atom.html"><span class="doc">meso/rho/atom</span></a></td>
|
|
<td><a class="reference internal" href="compute_meso_t_atom.html"><span class="doc">meso/t/atom</span></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="compute_tally.html"><span class="doc">pe/tally</span></a></td>
|
|
<td><a class="reference internal" href="compute_tally.html"><span class="doc">pe/mol/tally</span></a></td>
|
|
<td><a class="reference internal" href="compute_saed.html"><span class="doc">saed</span></a></td>
|
|
<td><a class="reference internal" href="compute_smd_contact_radius.html"><span class="doc">smd/contact/radius</span></a></td>
|
|
<td><a class="reference internal" href="compute_smd_damage.html"><span class="doc">smd/damage</span></a></td>
|
|
<td><a class="reference internal" href="compute_smd_hourglass_error.html"><span class="doc">smd/hourglass/error</span></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="compute_smd_internal_energy.html"><span class="doc">smd/internal/energy</span></a></td>
|
|
<td><a class="reference internal" href="compute_smd_plastic_strain.html"><span class="doc">smd/plastic/strain</span></a></td>
|
|
<td><a class="reference internal" href="compute_smd_plastic_strain_rate.html"><span class="doc">smd/plastic/strain/rate</span></a></td>
|
|
<td><a class="reference internal" href="compute_smd_rho.html"><span class="doc">smd/rho</span></a></td>
|
|
<td><a class="reference internal" href="compute_smd_tlsph_defgrad.html"><span class="doc">smd/tlsph/defgrad</span></a></td>
|
|
<td><a class="reference internal" href="compute_smd_tlsph_dt.html"><span class="doc">smd/tlsph/dt</span></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="compute_smd_tlsph_num_neighs.html"><span class="doc">smd/tlsph/num/neighs</span></a></td>
|
|
<td><a class="reference internal" href="compute_smd_tlsph_shape.html"><span class="doc">smd/tlsph/shape</span></a></td>
|
|
<td><a class="reference internal" href="compute_smd_tlsph_strain.html"><span class="doc">smd/tlsph/strain</span></a></td>
|
|
<td><a class="reference internal" href="compute_smd_tlsph_strain_rate.html"><span class="doc">smd/tlsph/strain/rate</span></a></td>
|
|
<td><a class="reference internal" href="compute_smd_tlsph_stress.html"><span class="doc">smd/tlsph/stress</span></a></td>
|
|
<td><a class="reference internal" href="compute_smd_triangle_mesh_vertices.html"><span class="doc">smd/triangle/mesh/vertices</span></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="compute_smd_ulsph_num_neighs.html"><span class="doc">smd/ulsph/num/neighs</span></a></td>
|
|
<td><a class="reference internal" href="compute_smd_ulsph_strain.html"><span class="doc">smd/ulsph/strain</span></a></td>
|
|
<td><a class="reference internal" href="compute_smd_ulsph_strain_rate.html"><span class="doc">smd/ulsph/strain/rate</span></a></td>
|
|
<td><a class="reference internal" href="compute_smd_ulsph_stress.html"><span class="doc">smd/ulsph/stress</span></a></td>
|
|
<td><a class="reference internal" href="compute_smd_vol.html"><span class="doc">smd/vol</span></a></td>
|
|
<td><a class="reference internal" href="compute_tally.html"><span class="doc">stress/tally</span></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="compute_temp_drude.html"><span class="doc">temp/drude</span></a></td>
|
|
<td><a class="reference internal" href="compute_temp_eff.html"><span class="doc">temp/eff</span></a></td>
|
|
<td><a class="reference internal" href="compute_temp_deform_eff.html"><span class="doc">temp/deform/eff</span></a></td>
|
|
<td><a class="reference internal" href="compute_temp_region_eff.html"><span class="doc">temp/region/eff</span></a></td>
|
|
<td><a class="reference internal" href="compute_temp_rotate.html"><span class="doc">temp/rotate</span></a></td>
|
|
<td><a class="reference internal" href="compute_xrd.html"><span class="doc">xrd</span></a></td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
<hr class="docutils" />
|
|
<div class="section" id="pair-style-potentials">
|
|
<h2>3.8. Pair_style potentials</h2>
|
|
<p>See the <a class="reference internal" href="pair_style.html"><span class="doc">pair_style</span></a> command for an overview of pair
|
|
potentials. Click on the style itself for a full description. Many
|
|
of the styles have accelerated versions, which can be used if LAMMPS
|
|
is built with the <a class="reference internal" href="Section_accelerate.html"><span class="doc">appropriate accelerated package</span></a>. This is indicated by additional
|
|
letters in parenthesis: g = GPU, i = USER-INTEL, k =
|
|
KOKKOS, o = USER-OMP, t = OPT.</p>
|
|
<table border="1" class="docutils">
|
|
<colgroup>
|
|
<col width="27%" />
|
|
<col width="24%" />
|
|
<col width="24%" />
|
|
<col width="25%" />
|
|
</colgroup>
|
|
<tbody valign="top">
|
|
<tr class="row-odd"><td><a class="reference internal" href="pair_none.html"><span class="doc">none</span></a></td>
|
|
<td><a class="reference internal" href="pair_zero.html"><span class="doc">zero</span></a></td>
|
|
<td><a class="reference internal" href="pair_hybrid.html"><span class="doc">hybrid</span></a></td>
|
|
<td><a class="reference internal" href="pair_hybrid.html"><span class="doc">hybrid/overlay</span></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="pair_adp.html"><span class="doc">adp (o)</span></a></td>
|
|
<td><a class="reference internal" href="pair_airebo.html"><span class="doc">airebo (o)</span></a></td>
|
|
<td><a class="reference internal" href="pair_airebo.html"><span class="doc">airebo/morse (o)</span></a></td>
|
|
<td><a class="reference internal" href="pair_beck.html"><span class="doc">beck (go)</span></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="pair_body.html"><span class="doc">body</span></a></td>
|
|
<td><a class="reference internal" href="pair_bop.html"><span class="doc">bop</span></a></td>
|
|
<td><a class="reference internal" href="pair_born.html"><span class="doc">born (go)</span></a></td>
|
|
<td><a class="reference internal" href="pair_born.html"><span class="doc">born/coul/long (go)</span></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="pair_born.html"><span class="doc">born/coul/long/cs</span></a></td>
|
|
<td><a class="reference internal" href="pair_born.html"><span class="doc">born/coul/msm (o)</span></a></td>
|
|
<td><a class="reference internal" href="pair_born.html"><span class="doc">born/coul/wolf (go)</span></a></td>
|
|
<td><a class="reference internal" href="pair_brownian.html"><span class="doc">brownian (o)</span></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="pair_brownian.html"><span class="doc">brownian/poly (o)</span></a></td>
|
|
<td><a class="reference internal" href="pair_buck.html"><span class="doc">buck (gkio)</span></a></td>
|
|
<td><a class="reference internal" href="pair_buck.html"><span class="doc">buck/coul/cut (gkio)</span></a></td>
|
|
<td><a class="reference internal" href="pair_buck.html"><span class="doc">buck/coul/long (gkio)</span></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="pair_buck.html"><span class="doc">buck/coul/long/cs</span></a></td>
|
|
<td><a class="reference internal" href="pair_buck.html"><span class="doc">buck/coul/msm (o)</span></a></td>
|
|
<td><a class="reference internal" href="pair_buck_long.html"><span class="doc">buck/long/coul/long (o)</span></a></td>
|
|
<td><a class="reference internal" href="pair_colloid.html"><span class="doc">colloid (go)</span></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="pair_comb.html"><span class="doc">comb (o)</span></a></td>
|
|
<td><a class="reference internal" href="pair_comb.html"><span class="doc">comb3</span></a></td>
|
|
<td><a class="reference internal" href="pair_coul.html"><span class="doc">coul/cut (gko)</span></a></td>
|
|
<td><a class="reference internal" href="pair_coul.html"><span class="doc">coul/debye (gko)</span></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="pair_coul.html"><span class="doc">coul/dsf (gko)</span></a></td>
|
|
<td><a class="reference internal" href="pair_coul.html"><span class="doc">coul/long (gko)</span></a></td>
|
|
<td><a class="reference internal" href="pair_coul.html"><span class="doc">coul/long/cs</span></a></td>
|
|
<td><a class="reference internal" href="pair_coul.html"><span class="doc">coul/msm</span></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="pair_coul.html"><span class="doc">coul/streitz</span></a></td>
|
|
<td><a class="reference internal" href="pair_coul.html"><span class="doc">coul/wolf (ko)</span></a></td>
|
|
<td><a class="reference internal" href="pair_dpd.html"><span class="doc">dpd (o)</span></a></td>
|
|
<td><a class="reference internal" href="pair_dpd.html"><span class="doc">dpd/tstat (o)</span></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="pair_dsmc.html"><span class="doc">dsmc</span></a></td>
|
|
<td><a class="reference internal" href="pair_eam.html"><span class="doc">eam (gkot)</span></a></td>
|
|
<td><a class="reference internal" href="pair_eam.html"><span class="doc">eam/alloy (gkot)</span></a></td>
|
|
<td><a class="reference internal" href="pair_eam.html"><span class="doc">eam/fs (gkot)</span></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="pair_eim.html"><span class="doc">eim (o)</span></a></td>
|
|
<td><a class="reference internal" href="pair_gauss.html"><span class="doc">gauss (go)</span></a></td>
|
|
<td><a class="reference internal" href="pair_gayberne.html"><span class="doc">gayberne (gio)</span></a></td>
|
|
<td><a class="reference internal" href="pair_gran.html"><span class="doc">gran/hertz/history (o)</span></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="pair_gran.html"><span class="doc">gran/hooke (o)</span></a></td>
|
|
<td><a class="reference internal" href="pair_gran.html"><span class="doc">gran/hooke/history (o)</span></a></td>
|
|
<td><a class="reference internal" href="pair_hbond_dreiding.html"><span class="doc">hbond/dreiding/lj (o)</span></a></td>
|
|
<td><a class="reference internal" href="pair_hbond_dreiding.html"><span class="doc">hbond/dreiding/morse (o)</span></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="pair_kim.html"><span class="doc">kim</span></a></td>
|
|
<td><a class="reference internal" href="pair_lcbop.html"><span class="doc">lcbop</span></a></td>
|
|
<td><a class="reference internal" href="pair_line_lj.html"><span class="doc">line/lj</span></a></td>
|
|
<td><a class="reference internal" href="pair_charmm.html"><span class="doc">lj/charmm/coul/charmm (ko)</span></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="pair_charmm.html"><span class="doc">lj/charmm/coul/charmm/implicit (ko)</span></a></td>
|
|
<td><a class="reference internal" href="pair_charmm.html"><span class="doc">lj/charmm/coul/long (giko)</span></a></td>
|
|
<td><a class="reference internal" href="pair_charmm.html"><span class="doc">lj/charmm/coul/msm</span></a></td>
|
|
<td><a class="reference internal" href="pair_class2.html"><span class="doc">lj/class2 (gko)</span></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="pair_class2.html"><span class="doc">lj/class2/coul/cut (ko)</span></a></td>
|
|
<td><a class="reference internal" href="pair_class2.html"><span class="doc">lj/class2/coul/long (gko)</span></a></td>
|
|
<td><a class="reference internal" href="pair_lj_cubic.html"><span class="doc">lj/cubic (go)</span></a></td>
|
|
<td><a class="reference internal" href="pair_lj.html"><span class="doc">lj/cut (gikot)</span></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="pair_lj.html"><span class="doc">lj/cut/coul/cut (gko)</span></a></td>
|
|
<td><a class="reference internal" href="pair_lj.html"><span class="doc">lj/cut/coul/debye (gko)</span></a></td>
|
|
<td><a class="reference internal" href="pair_lj.html"><span class="doc">lj/cut/coul/dsf (gko)</span></a></td>
|
|
<td><a class="reference internal" href="pair_lj.html"><span class="doc">lj/cut/coul/long (gikot)</span></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="pair_lj.html"><span class="doc">lj/cut/coul/long/cs</span></a></td>
|
|
<td><a class="reference internal" href="pair_lj.html"><span class="doc">lj/cut/coul/msm (go)</span></a></td>
|
|
<td><a class="reference internal" href="pair_dipole.html"><span class="doc">lj/cut/dipole/cut (go)</span></a></td>
|
|
<td><a class="reference internal" href="pair_dipole.html"><span class="doc">lj/cut/dipole/long</span></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="pair_lj.html"><span class="doc">lj/cut/tip4p/cut (o)</span></a></td>
|
|
<td><a class="reference internal" href="pair_lj.html"><span class="doc">lj/cut/tip4p/long (ot)</span></a></td>
|
|
<td><a class="reference internal" href="pair_lj_expand.html"><span class="doc">lj/expand (gko)</span></a></td>
|
|
<td><a class="reference internal" href="pair_gromacs.html"><span class="doc">lj/gromacs (gko)</span></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="pair_gromacs.html"><span class="doc">lj/gromacs/coul/gromacs (ko)</span></a></td>
|
|
<td><a class="reference internal" href="pair_lj_long.html"><span class="doc">lj/long/coul/long (o)</span></a></td>
|
|
<td><a class="reference internal" href="pair_dipole.html"><span class="doc">lj/long/dipole/long</span></a></td>
|
|
<td><a class="reference internal" href="pair_lj_long.html"><span class="doc">lj/long/tip4p/long</span></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="pair_lj_smooth.html"><span class="doc">lj/smooth (o)</span></a></td>
|
|
<td><a class="reference internal" href="pair_lj_smooth_linear.html"><span class="doc">lj/smooth/linear (o)</span></a></td>
|
|
<td><a class="reference internal" href="pair_lj96.html"><span class="doc">lj96/cut (go)</span></a></td>
|
|
<td><a class="reference internal" href="pair_lubricate.html"><span class="doc">lubricate (o)</span></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="pair_lubricate.html"><span class="doc">lubricate/poly (o)</span></a></td>
|
|
<td><a class="reference internal" href="pair_lubricateU.html"><span class="doc">lubricateU</span></a></td>
|
|
<td><a class="reference internal" href="pair_lubricateU.html"><span class="doc">lubricateU/poly</span></a></td>
|
|
<td><a class="reference internal" href="pair_meam.html"><span class="doc">meam (o)</span></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="pair_mie.html"><span class="doc">mie/cut (o)</span></a></td>
|
|
<td><a class="reference internal" href="pair_morse.html"><span class="doc">morse (got)</span></a></td>
|
|
<td><a class="reference internal" href="pair_nb3b_harmonic.html"><span class="doc">nb3b/harmonic (o)</span></a></td>
|
|
<td><a class="reference internal" href="pair_nm.html"><span class="doc">nm/cut (o)</span></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="pair_nm.html"><span class="doc">nm/cut/coul/cut (o)</span></a></td>
|
|
<td><a class="reference internal" href="pair_nm.html"><span class="doc">nm/cut/coul/long (o)</span></a></td>
|
|
<td><a class="reference internal" href="pair_peri.html"><span class="doc">peri/eps</span></a></td>
|
|
<td><a class="reference internal" href="pair_peri.html"><span class="doc">peri/lps (o)</span></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="pair_peri.html"><span class="doc">peri/pmb (o)</span></a></td>
|
|
<td><a class="reference internal" href="pair_peri.html"><span class="doc">peri/ves</span></a></td>
|
|
<td><a class="reference internal" href="pair_polymorphic.html"><span class="doc">polymorphic</span></a></td>
|
|
<td><a class="reference internal" href="pair_reax.html"><span class="doc">reax</span></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="pair_airebo.html"><span class="doc">rebo (o)</span></a></td>
|
|
<td><a class="reference internal" href="pair_resquared.html"><span class="doc">resquared (go)</span></a></td>
|
|
<td><a class="reference internal" href="pair_snap.html"><span class="doc">snap</span></a></td>
|
|
<td><a class="reference internal" href="pair_soft.html"><span class="doc">soft (go)</span></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="pair_sw.html"><span class="doc">sw (gkio)</span></a></td>
|
|
<td><a class="reference internal" href="pair_table.html"><span class="doc">table (gko)</span></a></td>
|
|
<td><a class="reference internal" href="pair_tersoff.html"><span class="doc">tersoff (gkio)</span></a></td>
|
|
<td><a class="reference internal" href="pair_tersoff_mod.html"><span class="doc">tersoff/mod (gko)</span></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="pair_tersoff_zbl.html"><span class="doc">tersoff/zbl (gko)</span></a></td>
|
|
<td><a class="reference internal" href="pair_coul.html"><span class="doc">tip4p/cut (o)</span></a></td>
|
|
<td><a class="reference internal" href="pair_coul.html"><span class="doc">tip4p/long (o)</span></a></td>
|
|
<td><a class="reference internal" href="pair_tri_lj.html"><span class="doc">tri/lj</span></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="pair_vashishta.html"><span class="doc">vashishta (o)</span></a></td>
|
|
<td><a class="reference internal" href="pair_yukawa.html"><span class="doc">yukawa (go)</span></a></td>
|
|
<td><a class="reference internal" href="pair_yukawa_colloid.html"><span class="doc">yukawa/colloid (go)</span></a></td>
|
|
<td><a class="reference internal" href="pair_zbl.html"><span class="doc">zbl (go)</span></a></td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
<p>These are additional pair styles in USER packages, which can be used
|
|
if <a class="reference internal" href="Section_start.html#start-3"><span class="std std-ref">LAMMPS is built with the appropriate package</span></a>.</p>
|
|
<table border="1" class="docutils">
|
|
<colgroup>
|
|
<col width="24%" />
|
|
<col width="30%" />
|
|
<col width="24%" />
|
|
<col width="22%" />
|
|
</colgroup>
|
|
<tbody valign="top">
|
|
<tr class="row-odd"><td><a class="reference internal" href="pair_awpmd.html"><span class="doc">awpmd/cut</span></a></td>
|
|
<td><a class="reference internal" href="pair_mdf.html"><span class="doc">buck/mdf</span></a></td>
|
|
<td><a class="reference internal" href="pair_lj_soft.html"><span class="doc">coul/cut/soft (o)</span></a></td>
|
|
<td><a class="reference internal" href="pair_coul_diel.html"><span class="doc">coul/diel (o)</span></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="pair_lj_soft.html"><span class="doc">coul/long/soft (o)</span></a></td>
|
|
<td><a class="reference internal" href="pair_dpd_fdt.html"><span class="doc">dpd/fdt</span></a></td>
|
|
<td><a class="reference internal" href="pair_dpd_fdt.html"><span class="doc">dpd/fdt/energy</span></a></td>
|
|
<td><a class="reference internal" href="pair_eam.html"><span class="doc">eam/cd (o)</span></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="pair_edip.html"><span class="doc">edip (o)</span></a></td>
|
|
<td><a class="reference internal" href="pair_eff.html"><span class="doc">eff/cut</span></a></td>
|
|
<td><a class="reference internal" href="pair_exp6_rx.html"><span class="doc">exp6/rx</span></a></td>
|
|
<td><a class="reference internal" href="pair_gauss.html"><span class="doc">gauss/cut</span></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="pair_mdf.html"><span class="doc">lennard/mdf</span></a></td>
|
|
<td><a class="reference internal" href="pair_list.html"><span class="doc">list</span></a></td>
|
|
<td><a class="reference internal" href="pair_charmm.html"><span class="doc">lj/charmm/coul/long/soft (o)</span></a></td>
|
|
<td><a class="reference internal" href="pair_lj_soft.html"><span class="doc">lj/cut/coul/cut/soft (o)</span></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="pair_lj_soft.html"><span class="doc">lj/cut/coul/long/soft (o)</span></a></td>
|
|
<td><a class="reference internal" href="pair_dipole.html"><span class="doc">lj/cut/dipole/sf (go)</span></a></td>
|
|
<td><a class="reference internal" href="pair_lj_soft.html"><span class="doc">lj/cut/soft (o)</span></a></td>
|
|
<td><a class="reference internal" href="pair_thole.html"><span class="doc">lj/cut/thole/long (o)</span></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="pair_lj_soft.html"><span class="doc">lj/cut/tip4p/long/soft (o)</span></a></td>
|
|
<td><a class="reference internal" href="pair_mdf.html"><span class="doc">lj/mdf</span></a></td>
|
|
<td><a class="reference internal" href="pair_sdk.html"><span class="doc">lj/sdk (gko)</span></a></td>
|
|
<td><a class="reference internal" href="pair_sdk.html"><span class="doc">lj/sdk/coul/long (go)</span></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="pair_sdk.html"><span class="doc">lj/sdk/coul/msm (o)</span></a></td>
|
|
<td><a class="reference internal" href="pair_lj_sf.html"><span class="doc">lj/sf (o)</span></a></td>
|
|
<td><a class="reference internal" href="pair_meam_spline.html"><span class="doc">meam/spline</span></a></td>
|
|
<td><a class="reference internal" href="pair_meam_sw_spline.html"><span class="doc">meam/sw/spline</span></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="pair_mgpt.html"><span class="doc">mgpt</span></a></td>
|
|
<td><a class="reference internal" href="pair_morse.html"><span class="doc">morse/smooth/linear</span></a></td>
|
|
<td><a class="reference internal" href="pair_morse.html"><span class="doc">morse/soft</span></a></td>
|
|
<td><a class="reference internal" href="pair_multi_lucy.html"><span class="doc">multi/lucy</span></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="pair_multi_lucy_rx.html"><span class="doc">multi/lucy/rx</span></a></td>
|
|
<td><a class="reference internal" href="pair_quip.html"><span class="doc">quip</span></a></td>
|
|
<td><a class="reference internal" href="pair_reax_c.html"><span class="doc">reax/c</span></a></td>
|
|
<td><a class="reference internal" href="pair_smd_hertz.html"><span class="doc">smd/hertz</span></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="pair_smd_tlsph.html"><span class="doc">smd/tlsph</span></a></td>
|
|
<td><a class="reference internal" href="pair_smd_triangulated_surface.html"><span class="doc">smd/triangulated/surface</span></a></td>
|
|
<td><a class="reference internal" href="pair_smd_ulsph.html"><span class="doc">smd/ulsph</span></a></td>
|
|
<td><a class="reference internal" href="pair_smtbq.html"><span class="doc">smtbq</span></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="pair_sph_heatconduction.html"><span class="doc">sph/heatconduction</span></a></td>
|
|
<td><a class="reference internal" href="pair_sph_idealgas.html"><span class="doc">sph/idealgas</span></a></td>
|
|
<td><a class="reference internal" href="pair_sph_lj.html"><span class="doc">sph/lj</span></a></td>
|
|
<td><a class="reference internal" href="pair_sph_rhosum.html"><span class="doc">sph/rhosum</span></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="pair_sph_taitwater.html"><span class="doc">sph/taitwater</span></a></td>
|
|
<td><a class="reference internal" href="pair_sph_taitwater_morris.html"><span class="doc">sph/taitwater/morris</span></a></td>
|
|
<td><a class="reference internal" href="pair_srp.html"><span class="doc">srp</span></a></td>
|
|
<td><a class="reference internal" href="pair_table_rx.html"><span class="doc">table/rx</span></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="pair_tersoff.html"><span class="doc">tersoff/table (o)</span></a></td>
|
|
<td><a class="reference internal" href="pair_thole.html"><span class="doc">thole</span></a></td>
|
|
<td><a class="reference internal" href="pair_lj_soft.html"><span class="doc">tip4p/long/soft (o)</span></a></td>
|
|
<td> </td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
<hr class="docutils" />
|
|
<div class="section" id="bond-style-potentials">
|
|
<h2>3.9. Bond_style potentials</h2>
|
|
<p>See the <a class="reference internal" href="bond_style.html"><span class="doc">bond_style</span></a> command for an overview of bond
|
|
potentials. Click on the style itself for a full description. Some
|
|
of the styles have accelerated versions, which can be used if LAMMPS
|
|
is built with the <a class="reference internal" href="Section_accelerate.html"><span class="doc">appropriate accelerated package</span></a>. This is indicated by additional
|
|
letters in parenthesis: g = GPU, i = USER-INTEL, k =
|
|
KOKKOS, o = USER-OMP, t = OPT.</p>
|
|
<table border="1" class="docutils">
|
|
<colgroup>
|
|
<col width="25%" />
|
|
<col width="28%" />
|
|
<col width="25%" />
|
|
<col width="22%" />
|
|
</colgroup>
|
|
<tbody valign="top">
|
|
<tr class="row-odd"><td><a class="reference internal" href="bond_none.html"><span class="doc">none</span></a></td>
|
|
<td><a class="reference internal" href="bond_zero.html"><span class="doc">zero</span></a></td>
|
|
<td><a class="reference internal" href="bond_hybrid.html"><span class="doc">hybrid</span></a></td>
|
|
<td><a class="reference internal" href="bond_class2.html"><span class="doc">class2 (o)</span></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="bond_fene.html"><span class="doc">fene (iko)</span></a></td>
|
|
<td><a class="reference internal" href="bond_fene_expand.html"><span class="doc">fene/expand (o)</span></a></td>
|
|
<td><a class="reference internal" href="bond_harmonic.html"><span class="doc">harmonic (ko)</span></a></td>
|
|
<td><a class="reference internal" href="bond_morse.html"><span class="doc">morse (o)</span></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="bond_nonlinear.html"><span class="doc">nonlinear (o)</span></a></td>
|
|
<td><a class="reference internal" href="bond_quartic.html"><span class="doc">quartic (o)</span></a></td>
|
|
<td><a class="reference internal" href="bond_table.html"><span class="doc">table (o)</span></a></td>
|
|
<td> </td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
<p>These are additional bond styles in USER packages, which can be used
|
|
if <a class="reference internal" href="Section_start.html#start-3"><span class="std std-ref">LAMMPS is built with the appropriate package</span></a>.</p>
|
|
<table border="1" class="docutils">
|
|
<colgroup>
|
|
<col width="46%" />
|
|
<col width="54%" />
|
|
</colgroup>
|
|
<tbody valign="top">
|
|
<tr class="row-odd"><td><a class="reference internal" href="bond_harmonic_shift.html"><span class="doc">harmonic/shift (o)</span></a></td>
|
|
<td><a class="reference internal" href="bond_harmonic_shift_cut.html"><span class="doc">harmonic/shift/cut (o)</span></a></td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
<hr class="docutils" />
|
|
<div class="section" id="angle-style-potentials">
|
|
<h2>3.10. Angle_style potentials</h2>
|
|
<p>See the <a class="reference internal" href="angle_style.html"><span class="doc">angle_style</span></a> command for an overview of
|
|
angle potentials. Click on the style itself for a full description.
|
|
Some of the styles have accelerated versions, which can be used if
|
|
LAMMPS is built with the <a class="reference internal" href="Section_accelerate.html"><span class="doc">appropriate accelerated package</span></a>. This is indicated by additional
|
|
letters in parenthesis: g = GPU, i = USER-INTEL, k = KOKKOS, o =
|
|
USER-OMP, t = OPT.</p>
|
|
<table border="1" class="docutils">
|
|
<colgroup>
|
|
<col width="27%" />
|
|
<col width="21%" />
|
|
<col width="24%" />
|
|
<col width="28%" />
|
|
</colgroup>
|
|
<tbody valign="top">
|
|
<tr class="row-odd"><td><a class="reference internal" href="angle_none.html"><span class="doc">none</span></a></td>
|
|
<td><a class="reference internal" href="angle_zero.html"><span class="doc">zero</span></a></td>
|
|
<td><a class="reference internal" href="angle_hybrid.html"><span class="doc">hybrid</span></a></td>
|
|
<td><a class="reference internal" href="angle_charmm.html"><span class="doc">charmm (ko)</span></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="angle_class2.html"><span class="doc">class2 (o)</span></a></td>
|
|
<td><a class="reference internal" href="angle_cosine.html"><span class="doc">cosine (o)</span></a></td>
|
|
<td><a class="reference internal" href="angle_cosine_delta.html"><span class="doc">cosine/delta (o)</span></a></td>
|
|
<td><a class="reference internal" href="angle_cosine_periodic.html"><span class="doc">cosine/periodic (o)</span></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="angle_cosine_squared.html"><span class="doc">cosine/squared (o)</span></a></td>
|
|
<td><a class="reference internal" href="angle_harmonic.html"><span class="doc">harmonic (iko)</span></a></td>
|
|
<td><a class="reference internal" href="angle_table.html"><span class="doc">table (o)</span></a></td>
|
|
<td> </td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
<p>These are additional angle styles in USER packages, which can be used
|
|
if <a class="reference internal" href="Section_start.html#start-3"><span class="std std-ref">LAMMPS is built with the appropriate package</span></a>.</p>
|
|
<table border="1" class="docutils">
|
|
<colgroup>
|
|
<col width="29%" />
|
|
<col width="31%" />
|
|
<col width="20%" />
|
|
<col width="21%" />
|
|
</colgroup>
|
|
<tbody valign="top">
|
|
<tr class="row-odd"><td><a class="reference internal" href="angle_cosine_shift.html"><span class="doc">cosine/shift (o)</span></a></td>
|
|
<td><a class="reference internal" href="angle_cosine_shift_exp.html"><span class="doc">cosine/shift/exp (o)</span></a></td>
|
|
<td><a class="reference internal" href="angle_dipole.html"><span class="doc">dipole (o)</span></a></td>
|
|
<td><a class="reference internal" href="angle_fourier.html"><span class="doc">fourier (o)</span></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="angle_fourier_simple.html"><span class="doc">fourier/simple (o)</span></a></td>
|
|
<td><a class="reference internal" href="angle_quartic.html"><span class="doc">quartic (o)</span></a></td>
|
|
<td><a class="reference internal" href="angle_sdk.html"><span class="doc">sdk</span></a></td>
|
|
<td> </td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
<hr class="docutils" />
|
|
<div class="section" id="dihedral-style-potentials">
|
|
<h2>3.11. Dihedral_style potentials</h2>
|
|
<p>See the <a class="reference internal" href="dihedral_style.html"><span class="doc">dihedral_style</span></a> command for an overview
|
|
of dihedral potentials. Click on the style itself for a full
|
|
description. Some of the styles have accelerated versions, which can
|
|
be used if LAMMPS is built with the <a class="reference internal" href="Section_accelerate.html"><span class="doc">appropriate accelerated package</span></a>. This is indicated by additional
|
|
letters in parenthesis: g = GPU, i = USER-INTEL, k = KOKKOS, o =
|
|
USER-OMP, t = OPT.</p>
|
|
<table border="1" class="docutils">
|
|
<colgroup>
|
|
<col width="22%" />
|
|
<col width="25%" />
|
|
<col width="21%" />
|
|
<col width="32%" />
|
|
</colgroup>
|
|
<tbody valign="top">
|
|
<tr class="row-odd"><td><a class="reference internal" href="dihedral_none.html"><span class="doc">none</span></a></td>
|
|
<td><a class="reference internal" href="dihedral_zero.html"><span class="doc">zero</span></a></td>
|
|
<td><a class="reference internal" href="dihedral_hybrid.html"><span class="doc">hybrid</span></a></td>
|
|
<td><a class="reference internal" href="dihedral_charmm.html"><span class="doc">charmm (ko)</span></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="dihedral_class2.html"><span class="doc">class2 (o)</span></a></td>
|
|
<td><a class="reference internal" href="dihedral_harmonic.html"><span class="doc">harmonic (io)</span></a></td>
|
|
<td><a class="reference internal" href="dihedral_helix.html"><span class="doc">helix (o)</span></a></td>
|
|
<td><a class="reference internal" href="dihedral_multi_harmonic.html"><span class="doc">multi/harmonic (o)</span></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="dihedral_opls.html"><span class="doc">opls (iko)</span></a></td>
|
|
<td> </td>
|
|
<td> </td>
|
|
<td> </td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
<p>These are additional dihedral styles in USER packages, which can be
|
|
used if <a class="reference internal" href="Section_start.html#start-3"><span class="std std-ref">LAMMPS is built with the appropriate package</span></a>.</p>
|
|
<table border="1" class="docutils">
|
|
<colgroup>
|
|
<col width="31%" />
|
|
<col width="21%" />
|
|
<col width="24%" />
|
|
<col width="24%" />
|
|
</colgroup>
|
|
<tbody valign="top">
|
|
<tr class="row-odd"><td><a class="reference internal" href="dihedral_cosine_shift_exp.html"><span class="doc">cosine/shift/exp (o)</span></a></td>
|
|
<td><a class="reference internal" href="dihedral_fourier.html"><span class="doc">fourier (o)</span></a></td>
|
|
<td><a class="reference internal" href="dihedral_nharmonic.html"><span class="doc">nharmonic (o)</span></a></td>
|
|
<td><a class="reference internal" href="dihedral_quadratic.html"><span class="doc">quadratic (o)</span></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="dihedral_table.html"><span class="doc">table (o)</span></a></td>
|
|
<td> </td>
|
|
<td> </td>
|
|
<td> </td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
<hr class="docutils" />
|
|
<div class="section" id="improper-style-potentials">
|
|
<h2>3.12. Improper_style potentials</h2>
|
|
<p>See the <a class="reference internal" href="improper_style.html"><span class="doc">improper_style</span></a> command for an overview
|
|
of improper potentials. Click on the style itself for a full
|
|
description. Some of the styles have accelerated versions, which can
|
|
be used if LAMMPS is built with the <a class="reference internal" href="Section_accelerate.html"><span class="doc">appropriate accelerated package</span></a>. This is indicated by additional
|
|
letters in parenthesis: g = GPU, i = USER-INTEL, k = KOKKOS, o =
|
|
USER-OMP, t = OPT.</p>
|
|
<table border="1" class="docutils">
|
|
<colgroup>
|
|
<col width="22%" />
|
|
<col width="27%" />
|
|
<col width="27%" />
|
|
<col width="24%" />
|
|
</colgroup>
|
|
<tbody valign="top">
|
|
<tr class="row-odd"><td><a class="reference internal" href="improper_none.html"><span class="doc">none</span></a></td>
|
|
<td><a class="reference internal" href="improper_zero.html"><span class="doc">zero</span></a></td>
|
|
<td><a class="reference internal" href="improper_hybrid.html"><span class="doc">hybrid</span></a></td>
|
|
<td><a class="reference internal" href="improper_class2.html"><span class="doc">class2 (o)</span></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="improper_cvff.html"><span class="doc">cvff (io)</span></a></td>
|
|
<td><a class="reference internal" href="improper_harmonic.html"><span class="doc">harmonic (ko)</span></a></td>
|
|
<td><a class="reference internal" href="improper_umbrella.html"><span class="doc">umbrella (o)</span></a></td>
|
|
<td> </td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
<p>These are additional improper styles in USER packages, which can be
|
|
used if <a class="reference internal" href="Section_start.html#start-3"><span class="std std-ref">LAMMPS is built with the appropriate package</span></a>.</p>
|
|
<table border="1" class="docutils">
|
|
<colgroup>
|
|
<col width="24%" />
|
|
<col width="26%" />
|
|
<col width="27%" />
|
|
<col width="23%" />
|
|
</colgroup>
|
|
<tbody valign="top">
|
|
<tr class="row-odd"><td><a class="reference internal" href="improper_cossq.html"><span class="doc">cossq (o)</span></a></td>
|
|
<td><a class="reference internal" href="improper_distance.html"><span class="doc">distance</span></a></td>
|
|
<td><a class="reference internal" href="improper_fourier.html"><span class="doc">fourier (o)</span></a></td>
|
|
<td><a class="reference internal" href="improper_ring.html"><span class="doc">ring (o)</span></a></td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
<hr class="docutils" />
|
|
<div class="section" id="kspace-solvers">
|
|
<h2>3.13. Kspace solvers</h2>
|
|
<p>See the <a class="reference internal" href="kspace_style.html"><span class="doc">kspace_style</span></a> command for an overview of
|
|
Kspace solvers. Click on the style itself for a full description.
|
|
Some of the styles have accelerated versions, which can be used if
|
|
LAMMPS is built with the <a class="reference internal" href="Section_accelerate.html"><span class="doc">appropriate accelerated package</span></a>. This is indicated by additional
|
|
letters in parenthesis: g = GPU, i = USER-INTEL, k = KOKKOS, o =
|
|
USER-OMP, t = OPT.</p>
|
|
<table border="1" class="docutils">
|
|
<colgroup>
|
|
<col width="25%" />
|
|
<col width="26%" />
|
|
<col width="23%" />
|
|
<col width="27%" />
|
|
</colgroup>
|
|
<tbody valign="top">
|
|
<tr class="row-odd"><td><a class="reference internal" href="kspace_style.html"><span class="doc">ewald (o)</span></a></td>
|
|
<td><a class="reference internal" href="kspace_style.html"><span class="doc">ewald/disp</span></a></td>
|
|
<td><a class="reference internal" href="kspace_style.html"><span class="doc">msm (o)</span></a></td>
|
|
<td><a class="reference internal" href="kspace_style.html"><span class="doc">msm/cg (o)</span></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="kspace_style.html"><span class="doc">pppm (go)</span></a></td>
|
|
<td><a class="reference internal" href="kspace_style.html"><span class="doc">pppm/cg (o)</span></a></td>
|
|
<td><a class="reference internal" href="kspace_style.html"><span class="doc">pppm/disp</span></a></td>
|
|
<td><a class="reference internal" href="kspace_style.html"><span class="doc">pppm/disp/tip4p</span></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="kspace_style.html"><span class="doc">pppm/stagger</span></a></td>
|
|
<td><a class="reference internal" href="kspace_style.html"><span class="doc">pppm/tip4p (o)</span></a></td>
|
|
<td> </td>
|
|
<td> </td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
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</div>
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