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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<a class="headerlink" href="#commands" title="Permalink to this headline">¶</a></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>LAMMPS input script</span></a></div>
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<div class="line">3.2 <a class="reference internal" href="#cmd-2"><span>Parsing rules</span></a></div>
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<div class="line">3.3 <a class="reference internal" href="#cmd-3"><span>Input script structure</span></a></div>
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<div class="line">3.4 <a class="reference internal" href="#cmd-4"><span>Commands listed by category</span></a></div>
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<div class="line">3.5 <a class="reference internal" href="#cmd-5"><span>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<a class="headerlink" href="#lammps-input-script" title="Permalink to this headline">¶</a></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-python"><div class="highlight"><pre>timestep 0.5
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run 100
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run 100
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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-python"><div class="highlight"><pre>run 100
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timestep 0.5
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run 100
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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"><em>read_data</em></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"><em>processors</em></a> and
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<a class="reference internal" href="boundary.html"><em>boundary</em></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"><em>This section</em></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<a class="headerlink" href="#parsing-rules" title="Permalink to this headline">¶</a></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"><em>equal-style variable</em></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-python"><div class="highlight"><pre>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-python"><div class="highlight"><pre>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-python"><div class="highlight"><pre>variable a equal 2
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variable b2 equal 4
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print "B2 = ${b$a}"
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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"><em>equal-style variable</em></a>.</p>
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<p>See the <a class="reference internal" href="variable.html"><em>variable</em></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-python"><div class="highlight"><pre>print "Volume = $v"
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print 'Volume = $v'
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if "${steps} > 1000" then quit
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variable a string "red green blue &
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purple orange cyan"
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print """
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System volume = $v
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System temperature = $t
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"""
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</pre></div>
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</div>
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<p>In each case, the single, double, or triple quotes are removed when
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the single argument they enclose is stored internally.</p>
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<p>See the <a class="reference internal" href="dump_modify.html"><em>dump modify format</em></a>, <a class="reference internal" href="print.html"><em>print</em></a>,
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<a class="reference internal" href="if.html"><em>if</em></a>, and <a class="reference internal" href="python.html"><em>python</em></a> commands for examples.</p>
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<p>A “#” or “$” 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 warning">
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<p class="first admonition-title">Warning</p>
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<p class="last">If the argument is itself a command that requires a
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quoted argument (e.g. using a <a class="reference internal" href="print.html"><em>print</em></a> command as part of an
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<a class="reference internal" href="if.html"><em>if</em></a> or <a class="reference internal" href="run.html"><em>run every</em></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<a class="headerlink" href="#input-script-structure" title="Permalink to this headline">¶</a></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"><em>Section_example</em></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"><em>units</em></a>,
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<a class="reference internal" href="dimension.html"><em>dimension</em></a>, <a class="reference internal" href="newton.html"><em>newton</em></a>,
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<a class="reference internal" href="processors.html"><em>processors</em></a>, <a class="reference internal" href="boundary.html"><em>boundary</em></a>,
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<a class="reference internal" href="atom_style.html"><em>atom_style</em></a>, <a class="reference internal" href="atom_modify.html"><em>atom_modify</em></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"><em>pair_style</em></a>, <a class="reference internal" href="bond_style.html"><em>bond_style</em></a>,
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<a class="reference internal" href="angle_style.html"><em>angle_style</em></a>, <a class="reference internal" href="dihedral_style.html"><em>dihedral_style</em></a>,
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<a class="reference internal" href="improper_style.html"><em>improper_style</em></a>.</p>
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<ol class="arabic simple" start="2">
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<li>Atom definition</li>
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</ol>
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<p>There are 3 ways to define atoms in LAMMPS. Read them in from a data
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or restart file via the <a class="reference internal" href="read_data.html"><em>read_data</em></a> or
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<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands. These files can contain
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molecular topology information. Or create atoms on a lattice (with no
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molecular topology), using these commands: <a class="reference internal" href="lattice.html"><em>lattice</em></a>,
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<a class="reference internal" href="region.html"><em>region</em></a>, <a class="reference internal" href="create_box.html"><em>create_box</em></a>,
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<a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a>. The entire set of atoms can be
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duplicated to make a larger simulation using the
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<a class="reference internal" href="replicate.html"><em>replicate</em></a> command.</p>
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<ol class="arabic simple" start="3">
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<li>Settings</li>
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</ol>
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<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"><em>pair_coeff</em></a>,
|
|
<a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a>, <a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a>,
|
|
<a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a>,
|
|
<a class="reference internal" href="improper_coeff.html"><em>improper_coeff</em></a>,
|
|
<a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a>, <a class="reference internal" href="dielectric.html"><em>dielectric</em></a>,
|
|
<a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a>.</p>
|
|
<p>Various simulation parameters are set by these commands:
|
|
<a class="reference internal" href="neighbor.html"><em>neighbor</em></a>, <a class="reference internal" href="neigh_modify.html"><em>neigh_modify</em></a>,
|
|
<a class="reference internal" href="group.html"><em>group</em></a>, <a class="reference internal" href="timestep.html"><em>timestep</em></a>,
|
|
<a class="reference internal" href="reset_timestep.html"><em>reset_timestep</em></a>, <a class="reference internal" href="run_style.html"><em>run_style</em></a>,
|
|
<a class="reference internal" href="min_style.html"><em>min_style</em></a>, <a class="reference internal" href="min_modify.html"><em>min_modify</em></a>.</p>
|
|
<p>Fixes impose a variety of boundary conditions, time integration, and
|
|
diagnostic options. The <a class="reference internal" href="fix.html"><em>fix</em></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"><em>compute</em></a>,
|
|
<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a>, and <a class="reference internal" href="variable.html"><em>variable</em></a>
|
|
commands.</p>
|
|
<p>Output options are set by the <a class="reference internal" href="thermo.html"><em>thermo</em></a>, <a class="reference internal" href="dump.html"><em>dump</em></a>,
|
|
and <a class="reference internal" href="restart.html"><em>restart</em></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"><em>run</em></a>
|
|
command. Energy minimization (molecular statics) is performed using
|
|
the <a class="reference internal" href="minimize.html"><em>minimize</em></a> command. A parallel tempering
|
|
(replica-exchange) simulation can be run using the
|
|
<a class="reference internal" href="temper.html"><em>temper</em></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<a class="headerlink" href="#commands-listed-by-category" title="Permalink to this headline">¶</a></h2>
|
|
<p>This section lists all LAMMPS commands, grouped by category. The
|
|
<a class="reference internal" href="#cmd-5"><span>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"><em>atom_modify</em></a>, <a class="reference internal" href="atom_style.html"><em>atom_style</em></a>,
|
|
<a class="reference internal" href="boundary.html"><em>boundary</em></a>, <a class="reference internal" href="dimension.html"><em>dimension</em></a>,
|
|
<a class="reference internal" href="newton.html"><em>newton</em></a>, <a class="reference internal" href="processors.html"><em>processors</em></a>, <a class="reference internal" href="units.html"><em>units</em></a></p>
|
|
<p>Atom definition:</p>
|
|
<p><a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a>, <a class="reference internal" href="create_box.html"><em>create_box</em></a>,
|
|
<a class="reference internal" href="lattice.html"><em>lattice</em></a>, <a class="reference internal" href="read_data.html"><em>read_data</em></a>,
|
|
<a class="reference internal" href="read_dump.html"><em>read_dump</em></a>, <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>,
|
|
<a class="reference internal" href="region.html"><em>region</em></a>, <a class="reference internal" href="replicate.html"><em>replicate</em></a></p>
|
|
<p>Force fields:</p>
|
|
<p><a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a>, <a class="reference internal" href="angle_style.html"><em>angle_style</em></a>,
|
|
<a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a>, <a class="reference internal" href="bond_style.html"><em>bond_style</em></a>,
|
|
<a class="reference internal" href="dielectric.html"><em>dielectric</em></a>, <a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a>,
|
|
<a class="reference internal" href="dihedral_style.html"><em>dihedral_style</em></a>,
|
|
<a class="reference internal" href="improper_coeff.html"><em>improper_coeff</em></a>,
|
|
<a class="reference internal" href="improper_style.html"><em>improper_style</em></a>,
|
|
<a class="reference internal" href="kspace_modify.html"><em>kspace_modify</em></a>, <a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a>,
|
|
<a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>,
|
|
<a class="reference internal" href="pair_style.html"><em>pair_style</em></a>, <a class="reference internal" href="pair_write.html"><em>pair_write</em></a>,
|
|
<a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a></p>
|
|
<p>Settings:</p>
|
|
<p><a class="reference internal" href="comm_style.html"><em>comm_style</em></a>, <a class="reference internal" href="group.html"><em>group</em></a>, <a class="reference internal" href="mass.html"><em>mass</em></a>,
|
|
<a class="reference internal" href="min_modify.html"><em>min_modify</em></a>, <a class="reference internal" href="min_style.html"><em>min_style</em></a>,
|
|
<a class="reference internal" href="neigh_modify.html"><em>neigh_modify</em></a>, <a class="reference internal" href="neighbor.html"><em>neighbor</em></a>,
|
|
<a class="reference internal" href="reset_timestep.html"><em>reset_timestep</em></a>, <a class="reference internal" href="run_style.html"><em>run_style</em></a>,
|
|
<a class="reference internal" href="set.html"><em>set</em></a>, <a class="reference internal" href="timestep.html"><em>timestep</em></a>, <a class="reference internal" href="velocity.html"><em>velocity</em></a></p>
|
|
<p>Fixes:</p>
|
|
<p><a class="reference internal" href="fix.html"><em>fix</em></a>, <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a>, <a class="reference internal" href="unfix.html"><em>unfix</em></a></p>
|
|
<p>Computes:</p>
|
|
<p><a class="reference internal" href="compute.html"><em>compute</em></a>, <a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a>,
|
|
<a class="reference internal" href="uncompute.html"><em>uncompute</em></a></p>
|
|
<p>Output:</p>
|
|
<p><a class="reference internal" href="dump.html"><em>dump</em></a>, <a class="reference internal" href="dump_image.html"><em>dump image</em></a>,
|
|
<a class="reference internal" href="dump_modify.html"><em>dump_modify</em></a>, <a class="reference internal" href="dump_image.html"><em>dump movie</em></a>,
|
|
<a class="reference internal" href="restart.html"><em>restart</em></a>, <a class="reference internal" href="thermo.html"><em>thermo</em></a>,
|
|
<a class="reference internal" href="thermo_modify.html"><em>thermo_modify</em></a>, <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a>,
|
|
<a class="reference internal" href="undump.html"><em>undump</em></a>, <a class="reference internal" href="write_data.html"><em>write_data</em></a>,
|
|
<a class="reference internal" href="write_dump.html"><em>write_dump</em></a>, <a class="reference internal" href="write_restart.html"><em>write_restart</em></a></p>
|
|
<p>Actions:</p>
|
|
<p><a class="reference internal" href="delete_atoms.html"><em>delete_atoms</em></a>, <a class="reference internal" href="delete_bonds.html"><em>delete_bonds</em></a>,
|
|
<a class="reference internal" href="displace_atoms.html"><em>displace_atoms</em></a>, <a class="reference internal" href="change_box.html"><em>change_box</em></a>,
|
|
<a class="reference internal" href="minimize.html"><em>minimize</em></a>, <a class="reference internal" href="neb.html"><em>neb</em></a> <a class="reference internal" href="prd.html"><em>prd</em></a>,
|
|
<a class="reference internal" href="rerun.html"><em>rerun</em></a>, <a class="reference internal" href="run.html"><em>run</em></a>, <a class="reference internal" href="temper.html"><em>temper</em></a></p>
|
|
<p>Miscellaneous:</p>
|
|
<p><a class="reference internal" href="clear.html"><em>clear</em></a>, <a class="reference internal" href="echo.html"><em>echo</em></a>, <a class="reference internal" href="if.html"><em>if</em></a>,
|
|
<a class="reference internal" href="include.html"><em>include</em></a>, <a class="reference internal" href="jump.html"><em>jump</em></a>, <a class="reference internal" href="label.html"><em>label</em></a>,
|
|
<a class="reference internal" href="log.html"><em>log</em></a>, <a class="reference internal" href="next.html"><em>next</em></a>, <a class="reference internal" href="print.html"><em>print</em></a>,
|
|
<a class="reference internal" href="shell.html"><em>shell</em></a>, <a class="reference internal" href="variable.html"><em>variable</em></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<a class="headerlink" href="#individual-commands" title="Permalink to this headline">¶</a></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>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="15%" />
|
|
<col width="17%" />
|
|
<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"><em>angle_coeff</em></a></td>
|
|
<td><a class="reference internal" href="angle_style.html"><em>angle_style</em></a></td>
|
|
<td><a class="reference internal" href="atom_modify.html"><em>atom_modify</em></a></td>
|
|
<td><a class="reference internal" href="atom_style.html"><em>atom_style</em></a></td>
|
|
<td><a class="reference internal" href="balance.html"><em>balance</em></a></td>
|
|
<td><a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="bond_style.html"><em>bond_style</em></a></td>
|
|
<td><a class="reference internal" href="boundary.html"><em>boundary</em></a></td>
|
|
<td><a class="reference internal" href="box.html"><em>box</em></a></td>
|
|
<td><a class="reference internal" href="change_box.html"><em>change_box</em></a></td>
|
|
<td><a class="reference internal" href="clear.html"><em>clear</em></a></td>
|
|
<td><a class="reference internal" href="comm_modify.html"><em>comm_modify</em></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="comm_style.html"><em>comm_style</em></a></td>
|
|
<td><a class="reference internal" href="compute.html"><em>compute</em></a></td>
|
|
<td><a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a></td>
|
|
<td><a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a></td>
|
|
<td><a class="reference internal" href="create_bonds.html"><em>create_bonds</em></a></td>
|
|
<td><a class="reference internal" href="create_box.html"><em>create_box</em></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="delete_atoms.html"><em>delete_atoms</em></a></td>
|
|
<td><a class="reference internal" href="delete_bonds.html"><em>delete_bonds</em></a></td>
|
|
<td><a class="reference internal" href="dielectric.html"><em>dielectric</em></a></td>
|
|
<td><a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a></td>
|
|
<td><a class="reference internal" href="dihedral_style.html"><em>dihedral_style</em></a></td>
|
|
<td><a class="reference internal" href="dimension.html"><em>dimension</em></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="displace_atoms.html"><em>displace_atoms</em></a></td>
|
|
<td><a class="reference internal" href="dump.html"><em>dump</em></a></td>
|
|
<td><a class="reference internal" href="dump_image.html"><em>dump image</em></a></td>
|
|
<td><a class="reference internal" href="dump_modify.html"><em>dump_modify</em></a></td>
|
|
<td><a class="reference internal" href="dump_image.html"><em>dump movie</em></a></td>
|
|
<td><a class="reference internal" href="echo.html"><em>echo</em></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="fix.html"><em>fix</em></a></td>
|
|
<td><a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a></td>
|
|
<td><a class="reference internal" href="group.html"><em>group</em></a></td>
|
|
<td><a class="reference internal" href="if.html"><em>if</em></a></td>
|
|
<td><a class="reference internal" href="info.html"><em>info</em></a></td>
|
|
<td><a class="reference internal" href="improper_coeff.html"><em>improper_coeff</em></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="improper_style.html"><em>improper_style</em></a></td>
|
|
<td><a class="reference internal" href="include.html"><em>include</em></a></td>
|
|
<td><a class="reference internal" href="jump.html"><em>jump</em></a></td>
|
|
<td><a class="reference internal" href="kspace_modify.html"><em>kspace_modify</em></a></td>
|
|
<td><a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a></td>
|
|
<td><a class="reference internal" href="label.html"><em>label</em></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="lattice.html"><em>lattice</em></a></td>
|
|
<td><a class="reference internal" href="log.html"><em>log</em></a></td>
|
|
<td><a class="reference internal" href="mass.html"><em>mass</em></a></td>
|
|
<td><a class="reference internal" href="minimize.html"><em>minimize</em></a></td>
|
|
<td><a class="reference internal" href="min_modify.html"><em>min_modify</em></a></td>
|
|
<td><a class="reference internal" href="min_style.html"><em>min_style</em></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="molecule.html"><em>molecule</em></a></td>
|
|
<td><a class="reference internal" href="neb.html"><em>neb</em></a></td>
|
|
<td><a class="reference internal" href="neigh_modify.html"><em>neigh_modify</em></a></td>
|
|
<td><a class="reference internal" href="neighbor.html"><em>neighbor</em></a></td>
|
|
<td><a class="reference internal" href="newton.html"><em>newton</em></a></td>
|
|
<td><a class="reference internal" href="next.html"><em>next</em></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="package.html"><em>package</em></a></td>
|
|
<td><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></td>
|
|
<td><a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a></td>
|
|
<td><a class="reference internal" href="pair_style.html"><em>pair_style</em></a></td>
|
|
<td><a class="reference internal" href="pair_write.html"><em>pair_write</em></a></td>
|
|
<td><a class="reference internal" href="partition.html"><em>partition</em></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="prd.html"><em>prd</em></a></td>
|
|
<td><a class="reference internal" href="print.html"><em>print</em></a></td>
|
|
<td><a class="reference internal" href="processors.html"><em>processors</em></a></td>
|
|
<td><a class="reference internal" href="python.html"><em>python</em></a></td>
|
|
<td><a class="reference internal" href="quit.html"><em>quit</em></a></td>
|
|
<td><a class="reference internal" href="read_data.html"><em>read_data</em></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="read_dump.html"><em>read_dump</em></a></td>
|
|
<td><a class="reference internal" href="read_restart.html"><em>read_restart</em></a></td>
|
|
<td><a class="reference internal" href="region.html"><em>region</em></a></td>
|
|
<td><a class="reference internal" href="replicate.html"><em>replicate</em></a></td>
|
|
<td><a class="reference internal" href="rerun.html"><em>rerun</em></a></td>
|
|
<td><a class="reference internal" href="reset_timestep.html"><em>reset_timestep</em></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="restart.html"><em>restart</em></a></td>
|
|
<td><a class="reference internal" href="run.html"><em>run</em></a></td>
|
|
<td><a class="reference internal" href="run_style.html"><em>run_style</em></a></td>
|
|
<td><a class="reference internal" href="set.html"><em>set</em></a></td>
|
|
<td><a class="reference internal" href="shell.html"><em>shell</em></a></td>
|
|
<td><a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="suffix.html"><em>suffix</em></a></td>
|
|
<td><a class="reference internal" href="tad.html"><em>tad</em></a></td>
|
|
<td><a class="reference internal" href="temper.html"><em>temper</em></a></td>
|
|
<td><a class="reference internal" href="thermo.html"><em>thermo</em></a></td>
|
|
<td><a class="reference internal" href="thermo_modify.html"><em>thermo_modify</em></a></td>
|
|
<td><a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="timer.html"><em>timer</em></a></td>
|
|
<td><a class="reference internal" href="timestep.html"><em>timestep</em></a></td>
|
|
<td><a class="reference internal" href="uncompute.html"><em>uncompute</em></a></td>
|
|
<td><a class="reference internal" href="undump.html"><em>undump</em></a></td>
|
|
<td><a class="reference internal" href="unfix.html"><em>unfix</em></a></td>
|
|
<td><a class="reference internal" href="units.html"><em>units</em></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="variable.html"><em>variable</em></a></td>
|
|
<td><a class="reference internal" href="velocity.html"><em>velocity</em></a></td>
|
|
<td><a class="reference internal" href="write_data.html"><em>write_data</em></a></td>
|
|
<td><a class="reference internal" href="write_dump.html"><em>write_dump</em></a></td>
|
|
<td><a class="reference internal" href="write_restart.html"><em>write_restart</em></a></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>LAMMPS is built with the appropriate package</span></a>.</p>
|
|
<table border="1" class="docutils">
|
|
<colgroup>
|
|
<col width="100%" />
|
|
</colgroup>
|
|
<tbody valign="top">
|
|
<tr class="row-odd"><td><a class="reference internal" href="group2ndx.html"><em>group2ndx</em></a></td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
<hr class="docutils" />
|
|
<div class="section" id="fix-styles">
|
|
<h2>3.6. Fix styles<a class="headerlink" href="#fix-styles" title="Permalink to this headline">¶</a></h2>
|
|
<p>See the <a class="reference internal" href="fix.html"><em>fix</em></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"><em>appropriate accelerated package</em></a>.
|
|
This is indicated by additional letters in parenthesis: c = USER-CUDA,
|
|
g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.</p>
|
|
<table border="1" class="docutils">
|
|
<colgroup>
|
|
<col width="16%" />
|
|
<col width="11%" />
|
|
<col width="12%" />
|
|
<col width="13%" />
|
|
<col width="10%" />
|
|
<col width="11%" />
|
|
<col width="15%" />
|
|
<col width="12%" />
|
|
</colgroup>
|
|
<tbody valign="top">
|
|
<tr class="row-odd"><td><a class="reference internal" href="fix_adapt.html"><em>adapt</em></a></td>
|
|
<td><a class="reference internal" href="fix_addforce.html"><em>addforce (c)</em></a></td>
|
|
<td><a class="reference internal" href="fix_append_atoms.html"><em>append/atoms</em></a></td>
|
|
<td><a class="reference internal" href="fix_atom_swap.html"><em>atom/swap</em></a></td>
|
|
<td><a class="reference internal" href="fix_aveforce.html"><em>aveforce (c)</em></a></td>
|
|
<td><a class="reference internal" href="fix_ave_atom.html"><em>ave/atom</em></a></td>
|
|
<td><a class="reference internal" href="fix_ave_chunk.html"><em>ave/chunk</em></a></td>
|
|
<td><a class="reference internal" href="fix_ave_correlate.html"><em>ave/correlate</em></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="fix_ave_histo.html"><em>ave/histo</em></a></td>
|
|
<td><a class="reference internal" href="fix_ave_histo.html"><em>ave/histo/weight</em></a></td>
|
|
<td><a class="reference internal" href="fix_ave_spatial.html"><em>ave/spatial</em></a></td>
|
|
<td><a class="reference internal" href="fix_ave_time.html"><em>ave/time</em></a></td>
|
|
<td><a class="reference internal" href="fix_balance.html"><em>balance</em></a></td>
|
|
<td><a class="reference internal" href="fix_bond_break.html"><em>bond/break</em></a></td>
|
|
<td><a class="reference internal" href="fix_bond_create.html"><em>bond/create</em></a></td>
|
|
<td><a class="reference internal" href="fix_bond_swap.html"><em>bond/swap</em></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="fix_box_relax.html"><em>box/relax</em></a></td>
|
|
<td><a class="reference internal" href="fix_deform.html"><em>deform (k)</em></a></td>
|
|
<td><a class="reference internal" href="fix_deposit.html"><em>deposit</em></a></td>
|
|
<td><a class="reference internal" href="fix_drag.html"><em>drag</em></a></td>
|
|
<td><a class="reference internal" href="fix_dt_reset.html"><em>dt/reset</em></a></td>
|
|
<td><a class="reference internal" href="fix_efield.html"><em>efield</em></a></td>
|
|
<td><a class="reference internal" href="fix_enforce2d.html"><em>enforce2d (c)</em></a></td>
|
|
<td><a class="reference internal" href="fix_evaporate.html"><em>evaporate</em></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="fix_external.html"><em>external</em></a></td>
|
|
<td><a class="reference internal" href="fix_freeze.html"><em>freeze (c)</em></a></td>
|
|
<td><a class="reference internal" href="fix_gcmc.html"><em>gcmc</em></a></td>
|
|
<td><a class="reference internal" href="fix_gld.html"><em>gld</em></a></td>
|
|
<td><a class="reference internal" href="fix_gravity.html"><em>gravity (co)</em></a></td>
|
|
<td><a class="reference internal" href="fix_heat.html"><em>heat</em></a></td>
|
|
<td><a class="reference internal" href="fix_indent.html"><em>indent</em></a></td>
|
|
<td><a class="reference internal" href="fix_langevin.html"><em>langevin (k)</em></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="fix_lineforce.html"><em>lineforce</em></a></td>
|
|
<td><a class="reference internal" href="fix_momentum.html"><em>momentum</em></a></td>
|
|
<td><a class="reference internal" href="fix_move.html"><em>move</em></a></td>
|
|
<td><a class="reference internal" href="fix_msst.html"><em>msst</em></a></td>
|
|
<td><a class="reference internal" href="fix_neb.html"><em>neb</em></a></td>
|
|
<td><a class="reference internal" href="fix_nh.html"><em>nph (ko)</em></a></td>
|
|
<td><a class="reference internal" href="fix_nphug.html"><em>nphug (o)</em></a></td>
|
|
<td><a class="reference internal" href="fix_nph_asphere.html"><em>nph/asphere (o)</em></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="fix_nph_sphere.html"><em>nph/sphere (o)</em></a></td>
|
|
<td><a class="reference internal" href="fix_nh.html"><em>npt (cko)</em></a></td>
|
|
<td><a class="reference internal" href="fix_npt_asphere.html"><em>npt/asphere (o)</em></a></td>
|
|
<td><a class="reference internal" href="fix_npt_sphere.html"><em>npt/sphere (o)</em></a></td>
|
|
<td><a class="reference internal" href="fix_nve.html"><em>nve (cko)</em></a></td>
|
|
<td><a class="reference internal" href="fix_nve_asphere.html"><em>nve/asphere</em></a></td>
|
|
<td><a class="reference internal" href="fix_nve_asphere_noforce.html"><em>nve/asphere/noforce</em></a></td>
|
|
<td><a class="reference internal" href="fix_nve_body.html"><em>nve/body</em></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="fix_nve_limit.html"><em>nve/limit</em></a></td>
|
|
<td><a class="reference internal" href="fix_nve_line.html"><em>nve/line</em></a></td>
|
|
<td><a class="reference internal" href="fix_nve_noforce.html"><em>nve/noforce</em></a></td>
|
|
<td><a class="reference internal" href="fix_nve_sphere.html"><em>nve/sphere (o)</em></a></td>
|
|
<td><a class="reference internal" href="fix_nve_tri.html"><em>nve/tri</em></a></td>
|
|
<td><a class="reference internal" href="fix_nh.html"><em>nvt (cko)</em></a></td>
|
|
<td><a class="reference internal" href="fix_nvt_asphere.html"><em>nvt/asphere (o)</em></a></td>
|
|
<td><a class="reference internal" href="fix_nvt_sllod.html"><em>nvt/sllod (o)</em></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="fix_nvt_sphere.html"><em>nvt/sphere (o)</em></a></td>
|
|
<td><a class="reference internal" href="fix_oneway.html"><em>oneway</em></a></td>
|
|
<td><a class="reference internal" href="fix_orient_fcc.html"><em>orient/fcc</em></a></td>
|
|
<td><a class="reference internal" href="fix_planeforce.html"><em>planeforce</em></a></td>
|
|
<td><a class="reference internal" href="fix_poems.html"><em>poems</em></a></td>
|
|
<td><a class="reference internal" href="fix_pour.html"><em>pour</em></a></td>
|
|
<td><a class="reference internal" href="fix_press_berendsen.html"><em>press/berendsen</em></a></td>
|
|
<td><a class="reference internal" href="fix_print.html"><em>print</em></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="fix_property_atom.html"><em>property/atom</em></a></td>
|
|
<td><a class="reference internal" href="fix_qeq_comb.html"><em>qeq/comb (o)</em></a></td>
|
|
<td><a class="reference internal" href="fix_qeq.html"><em>qeq/dynamic</em></a></td>
|
|
<td><a class="reference internal" href="fix_qeq.html"><em>qeq/point</em></a></td>
|
|
<td><a class="reference internal" href="fix_qeq.html"><em>qeq/shielded</em></a></td>
|
|
<td><a class="reference internal" href="fix_qeq.html"><em>qeq/slater</em></a></td>
|
|
<td><a class="reference internal" href="fix_reax_bonds.html"><em>reax/bonds</em></a></td>
|
|
<td><a class="reference internal" href="fix_recenter.html"><em>recenter</em></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="fix_restrain.html"><em>restrain</em></a></td>
|
|
<td><a class="reference internal" href="fix_rigid.html"><em>rigid (o)</em></a></td>
|
|
<td><a class="reference internal" href="fix_rigid.html"><em>rigid/nph (o)</em></a></td>
|
|
<td><a class="reference internal" href="fix_rigid.html"><em>rigid/npt (o)</em></a></td>
|
|
<td><a class="reference internal" href="fix_rigid.html"><em>rigid/nve (o)</em></a></td>
|
|
<td><a class="reference internal" href="fix_rigid.html"><em>rigid/nvt (o)</em></a></td>
|
|
<td><a class="reference internal" href="fix_rigid.html"><em>rigid/small (o)</em></a></td>
|
|
<td><a class="reference internal" href="fix_rigid.html"><em>rigid/small/nph</em></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="fix_rigid.html"><em>rigid/small/npt</em></a></td>
|
|
<td><a class="reference internal" href="fix_rigid.html"><em>rigid/small/nve</em></a></td>
|
|
<td><a class="reference internal" href="fix_rigid.html"><em>rigid/small/nvt</em></a></td>
|
|
<td><a class="reference internal" href="fix_setforce.html"><em>setforce (c)</em></a></td>
|
|
<td><a class="reference internal" href="fix_shake.html"><em>shake (c)</em></a></td>
|
|
<td><a class="reference internal" href="fix_spring.html"><em>spring</em></a></td>
|
|
<td><a class="reference internal" href="fix_spring_rg.html"><em>spring/rg</em></a></td>
|
|
<td><a class="reference internal" href="fix_spring_self.html"><em>spring/self</em></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="fix_srd.html"><em>srd</em></a></td>
|
|
<td><a class="reference internal" href="fix_store_force.html"><em>store/force</em></a></td>
|
|
<td><a class="reference internal" href="fix_store_state.html"><em>store/state</em></a></td>
|
|
<td><a class="reference internal" href="fix_temp_berendsen.html"><em>temp/berendsen (c)</em></a></td>
|
|
<td><a class="reference internal" href="fix_temp_csvr.html"><em>temp/csld</em></a></td>
|
|
<td><a class="reference internal" href="fix_temp_csvr.html"><em>temp/csvr</em></a></td>
|
|
<td><a class="reference internal" href="fix_temp_rescale.html"><em>temp/rescale (c)</em></a></td>
|
|
<td><a class="reference internal" href="fix_tfmc.html"><em>tfmc</em></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="fix_thermal_conductivity.html"><em>thermal/conductivity</em></a></td>
|
|
<td><a class="reference internal" href="fix_tmd.html"><em>tmd</em></a></td>
|
|
<td><a class="reference internal" href="fix_ttm.html"><em>ttm</em></a></td>
|
|
<td><a class="reference internal" href="fix_tune_kspace.html"><em>tune/kspace</em></a></td>
|
|
<td><a class="reference internal" href="fix_vector.html"><em>vector</em></a></td>
|
|
<td><a class="reference internal" href="fix_viscosity.html"><em>viscosity</em></a></td>
|
|
<td><a class="reference internal" href="fix_viscous.html"><em>viscous (c)</em></a></td>
|
|
<td><a class="reference internal" href="fix_wall.html"><em>wall/colloid</em></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="fix_wall_gran.html"><em>wall/gran</em></a></td>
|
|
<td><a class="reference internal" href="fix_wall.html"><em>wall/harmonic</em></a></td>
|
|
<td><a class="reference internal" href="fix_wall.html"><em>wall/lj1043</em></a></td>
|
|
<td><a class="reference internal" href="fix_wall.html"><em>wall/lj126</em></a></td>
|
|
<td><a class="reference internal" href="fix_wall.html"><em>wall/lj93</em></a></td>
|
|
<td><a class="reference internal" href="fix_wall_piston.html"><em>wall/piston</em></a></td>
|
|
<td><a class="reference internal" href="fix_wall_reflect.html"><em>wall/reflect (k)</em></a></td>
|
|
<td><a class="reference internal" href="fix_wall_region.html"><em>wall/region</em></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="fix_wall_srd.html"><em>wall/srd</em></a></td>
|
|
<td> </td>
|
|
<td> </td>
|
|
<td> </td>
|
|
<td> </td>
|
|
<td> </td>
|
|
<td> </td>
|
|
<td> </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>LAMMPS is built with the appropriate package</span></a>.</p>
|
|
<table border="1" class="docutils">
|
|
<colgroup>
|
|
<col width="14%" />
|
|
<col width="15%" />
|
|
<col width="15%" />
|
|
<col width="20%" />
|
|
<col width="14%" />
|
|
<col width="22%" />
|
|
</colgroup>
|
|
<tbody valign="top">
|
|
<tr class="row-odd"><td><a class="reference internal" href="fix_adapt_fep.html"><em>adapt/fep</em></a></td>
|
|
<td><a class="reference internal" href="fix_addtorque.html"><em>addtorque</em></a></td>
|
|
<td><a class="reference internal" href="fix_atc.html"><em>atc</em></a></td>
|
|
<td><a class="reference internal" href="fix_ave_correlate_long.html"><em>ave/correlate/long</em></a></td>
|
|
<td><a class="reference internal" href="fix_ave_spatial_sphere.html"><em>ave/spatial/sphere</em></a></td>
|
|
<td><a class="reference internal" href="fix_drude.html"><em>drude</em></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="fix_drude_transform.html"><em>drude/transform/direct</em></a></td>
|
|
<td><a class="reference internal" href="fix_drude_transform.html"><em>drude/transform/reverse</em></a></td>
|
|
<td><a class="reference internal" href="fix_colvars.html"><em>colvars</em></a></td>
|
|
<td><a class="reference internal" href="fix_gle.html"><em>gle</em></a></td>
|
|
<td><a class="reference internal" href="fix_imd.html"><em>imd</em></a></td>
|
|
<td><a class="reference internal" href="fix_ipi.html"><em>ipi</em></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="fix_langevin_drude.html"><em>langevin/drude</em></a></td>
|
|
<td><a class="reference internal" href="fix_langevin_eff.html"><em>langevin/eff</em></a></td>
|
|
<td><a class="reference internal" href="fix_lb_fluid.html"><em>lb/fluid</em></a></td>
|
|
<td><a class="reference internal" href="fix_lb_momentum.html"><em>lb/momentum</em></a></td>
|
|
<td><a class="reference internal" href="fix_lb_pc.html"><em>lb/pc</em></a></td>
|
|
<td><a class="reference internal" href="fix_lb_rigid_pc_sphere.html"><em>lb/rigid/pc/sphere</em></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="fix_lb_viscous.html"><em>lb/viscous</em></a></td>
|
|
<td><a class="reference internal" href="fix_meso.html"><em>meso</em></a></td>
|
|
<td><a class="reference internal" href="fix_meso_stationary.html"><em>meso/stationary</em></a></td>
|
|
<td><a class="reference internal" href="fix_nh_eff.html"><em>nph/eff</em></a></td>
|
|
<td><a class="reference internal" href="fix_nh_eff.html"><em>npt/eff</em></a></td>
|
|
<td><a class="reference internal" href="fix_nve_eff.html"><em>nve/eff</em></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="fix_nh_eff.html"><em>nvt/eff</em></a></td>
|
|
<td><a class="reference internal" href="fix_nvt_sllod_eff.html"><em>nvt/sllod/eff</em></a></td>
|
|
<td><a class="reference internal" href="fix_phonon.html"><em>phonon</em></a></td>
|
|
<td><a class="reference internal" href="fix_pimd.html"><em>pimd</em></a></td>
|
|
<td><a class="reference internal" href="fix_qbmsst.html"><em>qbmsst</em></a></td>
|
|
<td><a class="reference internal" href="fix_qeq_reax.html"><em>qeq/reax</em></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="fix_qmmm.html"><em>qmmm</em></a></td>
|
|
<td><a class="reference internal" href="fix_qtb.html"><em>qtb</em></a></td>
|
|
<td><a class="reference internal" href="fix_reax_bonds.html"><em>reax/c/bonds</em></a></td>
|
|
<td><a class="reference internal" href="fix_reaxc_species.html"><em>reax/c/species</em></a></td>
|
|
<td><a class="reference internal" href="fix_saed_vtk.html"><em>saed/vtk</em></a></td>
|
|
<td><a class="reference internal" href="fix_smd.html"><em>smd</em></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="fix_smd_adjust_dt.html"><em>smd/adjust/dt</em></a></td>
|
|
<td><a class="reference internal" href="fix_smd_integrate_tlsph.html"><em>smd/integrate/tlsph</em></a></td>
|
|
<td><a class="reference internal" href="fix_smd_integrate_ulsph.html"><em>smd/integrate/ulsph</em></a></td>
|
|
<td><a class="reference internal" href="fix_smd_move_triangulated_surface.html"><em>smd/move/triangulated/surface</em></a></td>
|
|
<td><a class="reference internal" href="fix_smd_setvel.html"><em>smd/setvel</em></a></td>
|
|
<td><a class="reference internal" href="fix_smd_tlsph_reference_configuration.html"><em>smd/tlsph/reference/configuration</em></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="fix_smd_wall_surface.html"><em>smd/wall/surface</em></a></td>
|
|
<td><a class="reference internal" href="fix_temp_rescale_eff.html"><em>temp/rescale/eff</em></a></td>
|
|
<td><a class="reference internal" href="fix_ti_rs.html"><em>ti/rs</em></a></td>
|
|
<td><a class="reference internal" href="fix_ti_spring.html"><em>ti/spring</em></a></td>
|
|
<td><a class="reference internal" href="fix_ttm.html"><em>ttm/mod</em></a></td>
|
|
<td> </td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
<hr class="docutils" />
|
|
<div class="section" id="compute-styles">
|
|
<h2>3.7. Compute styles<a class="headerlink" href="#compute-styles" title="Permalink to this headline">¶</a></h2>
|
|
<p>See the <a class="reference internal" href="compute.html"><em>compute</em></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"><em>appropriate accelerated package</em></a>. This is indicated by additional
|
|
letters in parenthesis: c = USER-CUDA, g = GPU, i = USER-INTEL, k =
|
|
KOKKOS, o = USER-OMP, t = OPT.</p>
|
|
<table border="1" class="docutils">
|
|
<colgroup>
|
|
<col width="16%" />
|
|
<col width="19%" />
|
|
<col width="16%" />
|
|
<col width="15%" />
|
|
<col width="16%" />
|
|
<col width="17%" />
|
|
</colgroup>
|
|
<tbody valign="top">
|
|
<tr class="row-odd"><td><a class="reference internal" href="compute_angle_local.html"><em>angle/local</em></a></td>
|
|
<td><a class="reference internal" href="compute_angmom_chunk.html"><em>angmom/chunk</em></a></td>
|
|
<td><a class="reference internal" href="compute_body_local.html"><em>body/local</em></a></td>
|
|
<td><a class="reference internal" href="compute_bond_local.html"><em>bond/local</em></a></td>
|
|
<td><a class="reference internal" href="compute_centro_atom.html"><em>centro/atom</em></a></td>
|
|
<td><a class="reference internal" href="compute_chunk_atom.html"><em>chunk/atom</em></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="compute_cluster_atom.html"><em>cluster/atom</em></a></td>
|
|
<td><a class="reference internal" href="compute_cna_atom.html"><em>cna/atom</em></a></td>
|
|
<td><a class="reference internal" href="compute_com.html"><em>com</em></a></td>
|
|
<td><a class="reference internal" href="compute_com_chunk.html"><em>com/chunk</em></a></td>
|
|
<td><a class="reference internal" href="compute_contact_atom.html"><em>contact/atom</em></a></td>
|
|
<td><a class="reference internal" href="compute_coord_atom.html"><em>coord/atom</em></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="compute_damage_atom.html"><em>damage/atom</em></a></td>
|
|
<td><a class="reference internal" href="compute_dihedral_local.html"><em>dihedral/local</em></a></td>
|
|
<td><a class="reference internal" href="compute_dilatation_atom.html"><em>dilatation/atom</em></a></td>
|
|
<td><a class="reference internal" href="compute_displace_atom.html"><em>displace/atom</em></a></td>
|
|
<td><a class="reference internal" href="compute_erotate_asphere.html"><em>erotate/asphere</em></a></td>
|
|
<td><a class="reference internal" href="compute_erotate_rigid.html"><em>erotate/rigid</em></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="compute_erotate_sphere.html"><em>erotate/sphere</em></a></td>
|
|
<td><a class="reference internal" href="compute_erotate_sphere_atom.html"><em>erotate/sphere/atom</em></a></td>
|
|
<td><a class="reference internal" href="compute_event_displace.html"><em>event/displace</em></a></td>
|
|
<td><a class="reference internal" href="compute_group_group.html"><em>group/group</em></a></td>
|
|
<td><a class="reference internal" href="compute_gyration.html"><em>gyration</em></a></td>
|
|
<td><a class="reference internal" href="compute_gyration_chunk.html"><em>gyration/chunk</em></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="compute_heat_flux.html"><em>heat/flux</em></a></td>
|
|
<td><a class="reference internal" href="compute_hexorder_atom.html"><em>hexorder/atom</em></a></td>
|
|
<td><a class="reference internal" href="compute_improper_local.html"><em>improper/local</em></a></td>
|
|
<td><a class="reference internal" href="compute_inertia_chunk.html"><em>inertia/chunk</em></a></td>
|
|
<td><a class="reference internal" href="compute_ke.html"><em>ke</em></a></td>
|
|
<td><a class="reference internal" href="compute_ke_atom.html"><em>ke/atom</em></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="compute_ke_rigid.html"><em>ke/rigid</em></a></td>
|
|
<td><a class="reference internal" href="compute_msd.html"><em>msd</em></a></td>
|
|
<td><a class="reference internal" href="compute_msd_chunk.html"><em>msd/chunk</em></a></td>
|
|
<td><a class="reference internal" href="compute_msd_nongauss.html"><em>msd/nongauss</em></a></td>
|
|
<td><a class="reference internal" href="compute_omega_chunk.html"><em>omega/chunk</em></a></td>
|
|
<td><a class="reference internal" href="compute_orientorder_atom.html"><em>orientorder/atom</em></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="compute_pair.html"><em>pair</em></a></td>
|
|
<td><a class="reference internal" href="compute_pair_local.html"><em>pair/local</em></a></td>
|
|
<td><a class="reference internal" href="compute_pe.html"><em>pe (c)</em></a></td>
|
|
<td><a class="reference internal" href="compute_pe_atom.html"><em>pe/atom</em></a></td>
|
|
<td><a class="reference internal" href="compute_plasticity_atom.html"><em>plasticity/atom</em></a></td>
|
|
<td><a class="reference internal" href="compute_pressure.html"><em>pressure (c)</em></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="compute_property_atom.html"><em>property/atom</em></a></td>
|
|
<td><a class="reference internal" href="compute_property_local.html"><em>property/local</em></a></td>
|
|
<td><a class="reference internal" href="compute_property_chunk.html"><em>property/chunk</em></a></td>
|
|
<td><a class="reference internal" href="compute_rdf.html"><em>rdf</em></a></td>
|
|
<td><a class="reference internal" href="compute_reduce.html"><em>reduce</em></a></td>
|
|
<td><a class="reference internal" href="compute_reduce.html"><em>reduce/region</em></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="compute_slice.html"><em>slice</em></a></td>
|
|
<td><a class="reference internal" href="compute_sna_atom.html"><em>sna/atom</em></a></td>
|
|
<td><a class="reference internal" href="compute_sna_atom.html"><em>snad/atom</em></a></td>
|
|
<td><a class="reference internal" href="compute_sna_atom.html"><em>snav/atom</em></a></td>
|
|
<td><a class="reference internal" href="compute_stress_atom.html"><em>stress/atom</em></a></td>
|
|
<td><a class="reference internal" href="compute_temp.html"><em>temp (ck)</em></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="compute_temp_asphere.html"><em>temp/asphere</em></a></td>
|
|
<td><a class="reference internal" href="compute_temp_chunk.html"><em>temp/chunk</em></a></td>
|
|
<td><a class="reference internal" href="compute_temp_com.html"><em>temp/com</em></a></td>
|
|
<td><a class="reference internal" href="compute_temp_deform.html"><em>temp/deform</em></a></td>
|
|
<td><a class="reference internal" href="compute_temp_partial.html"><em>temp/partial (c)</em></a></td>
|
|
<td><a class="reference internal" href="compute_temp_profile.html"><em>temp/profile</em></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="compute_temp_ramp.html"><em>temp/ramp</em></a></td>
|
|
<td><a class="reference internal" href="compute_temp_region.html"><em>temp/region</em></a></td>
|
|
<td><a class="reference internal" href="compute_temp_sphere.html"><em>temp/sphere</em></a></td>
|
|
<td><a class="reference internal" href="compute_ti.html"><em>ti</em></a></td>
|
|
<td><a class="reference internal" href="compute_torque_chunk.html"><em>torque/chunk</em></a></td>
|
|
<td><a class="reference internal" href="compute_vacf.html"><em>vacf</em></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="compute_vcm_chunk.html"><em>vcm/chunk</em></a></td>
|
|
<td><a class="reference internal" href="compute_voronoi_atom.html"><em>voronoi/atom</em></a></td>
|
|
<td> </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>LAMMPS is built with the appropriate package</span></a>.</p>
|
|
<table border="1" class="docutils">
|
|
<colgroup>
|
|
<col width="17%" />
|
|
<col width="15%" />
|
|
<col width="19%" />
|
|
<col width="16%" />
|
|
<col width="15%" />
|
|
<col width="18%" />
|
|
</colgroup>
|
|
<tbody valign="top">
|
|
<tr class="row-odd"><td><a class="reference internal" href="compute_ackland_atom.html"><em>ackland/atom</em></a></td>
|
|
<td><a class="reference internal" href="compute_basal_atom.html"><em>basal/atom</em></a></td>
|
|
<td><a class="reference internal" href="compute_fep.html"><em>fep</em></a></td>
|
|
<td><a class="reference internal" href="compute_tally.html"><em>force/tally</em></a></td>
|
|
<td><a class="reference internal" href="compute_tally.html"><em>heat/flux/tally</em></a></td>
|
|
<td><a class="reference internal" href="compute_ke_eff.html"><em>ke/eff</em></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="compute_ke_atom_eff.html"><em>ke/atom/eff</em></a></td>
|
|
<td><a class="reference internal" href="compute_meso_e_atom.html"><em>meso_e/atom</em></a></td>
|
|
<td><a class="reference internal" href="compute_meso_rho_atom.html"><em>meso_rho/atom</em></a></td>
|
|
<td><a class="reference internal" href="compute_meso_t_atom.html"><em>meso_t/atom</em></a></td>
|
|
<td><a class="reference internal" href="compute_tally.html"><em>pe/tally</em></a></td>
|
|
<td><a class="reference internal" href="compute_saed.html"><em>saed</em></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="compute_smd_contact_radius.html"><em>smd/contact/radius</em></a></td>
|
|
<td><a class="reference internal" href="compute_smd_damage.html"><em>smd/damage</em></a></td>
|
|
<td><a class="reference internal" href="compute_smd_hourglass_error.html"><em>smd/hourglass/error</em></a></td>
|
|
<td><a class="reference internal" href="compute_smd_internal_energy.html"><em>smd/internal/energy</em></a></td>
|
|
<td><a class="reference internal" href="compute_smd_plastic_strain.html"><em>smd/plastic/strain</em></a></td>
|
|
<td><a class="reference internal" href="compute_smd_plastic_strain_rate.html"><em>smd/plastic/strain/rate</em></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="compute_smd_rho.html"><em>smd/rho</em></a></td>
|
|
<td><a class="reference internal" href="compute_smd_tlsph_defgrad.html"><em>smd/tlsph/defgrad</em></a></td>
|
|
<td><a class="reference internal" href="compute_smd_tlsph_dt.html"><em>smd/tlsph/dt</em></a></td>
|
|
<td><a class="reference internal" href="compute_smd_tlsph_num_neighs.html"><em>smd/tlsph/num/neighs</em></a></td>
|
|
<td><a class="reference internal" href="compute_smd_tlsph_shape.html"><em>smd/tlsph/shape</em></a></td>
|
|
<td><a class="reference internal" href="compute_smd_tlsph_strain.html"><em>smd/tlsph/strain</em></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="compute_smd_tlsph_strain_rate.html"><em>smd/tlsph/strain/rate</em></a></td>
|
|
<td><a class="reference internal" href="compute_smd_tlsph_stress.html"><em>smd/tlsph/stress</em></a></td>
|
|
<td><a class="reference internal" href="compute_smd_triangle_mesh_vertices.html"><em>smd/triangle/mesh/vertices</em></a></td>
|
|
<td><a class="reference internal" href="compute_smd_ulsph_num_neighs.html"><em>smd/ulsph/num/neighs</em></a></td>
|
|
<td><a class="reference internal" href="compute_smd_ulsph_strain.html"><em>smd/ulsph/strain</em></a></td>
|
|
<td><a class="reference internal" href="compute_smd_ulsph_strain_rate.html"><em>smd/ulsph/strain/rate</em></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="compute_smd_ulsph_stress.html"><em>smd/ulsph/stress</em></a></td>
|
|
<td><a class="reference internal" href="compute_smd_vol.html"><em>smd/vol</em></a></td>
|
|
<td><a class="reference internal" href="compute_tally.html"><em>stress/tally</em></a></td>
|
|
<td><a class="reference internal" href="compute_temp_drude.html"><em>temp/drude</em></a></td>
|
|
<td><a class="reference internal" href="compute_temp_eff.html"><em>temp/eff</em></a></td>
|
|
<td><a class="reference internal" href="compute_temp_deform_eff.html"><em>temp/deform/eff</em></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="compute_temp_region_eff.html"><em>temp/region/eff</em></a></td>
|
|
<td><a class="reference internal" href="compute_temp_rotate.html"><em>temp/rotate</em></a></td>
|
|
<td><a class="reference internal" href="compute_xrd.html"><em>xrd</em></a></td>
|
|
<td> </td>
|
|
<td> </td>
|
|
<td> </td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
<hr class="docutils" />
|
|
<div class="section" id="pair-style-potentials">
|
|
<h2>3.8. Pair_style potentials<a class="headerlink" href="#pair-style-potentials" title="Permalink to this headline">¶</a></h2>
|
|
<p>See the <a class="reference internal" href="pair_style.html"><em>pair_style</em></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"><em>appropriate accelerated package</em></a>. This is indicated by additional
|
|
letters in parenthesis: c = USER-CUDA, g = GPU, i = USER-INTEL, k =
|
|
KOKKOS, o = USER-OMP, t = OPT.</p>
|
|
<table border="1" class="docutils">
|
|
<colgroup>
|
|
<col width="24%" />
|
|
<col width="25%" />
|
|
<col width="27%" />
|
|
<col width="24%" />
|
|
</colgroup>
|
|
<tbody valign="top">
|
|
<tr class="row-odd"><td><a class="reference internal" href="pair_none.html"><em>none</em></a></td>
|
|
<td><a class="reference internal" href="pair_hybrid.html"><em>hybrid</em></a></td>
|
|
<td><a class="reference internal" href="pair_hybrid.html"><em>hybrid/overlay</em></a></td>
|
|
<td><a class="reference internal" href="pair_adp.html"><em>adp (o)</em></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="pair_airebo.html"><em>airebo (o)</em></a></td>
|
|
<td><a class="reference internal" href="pair_beck.html"><em>beck (go)</em></a></td>
|
|
<td><a class="reference internal" href="pair_body.html"><em>body</em></a></td>
|
|
<td><a class="reference internal" href="pair_bop.html"><em>bop</em></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="pair_born.html"><em>born (go)</em></a></td>
|
|
<td><a class="reference internal" href="pair_born.html"><em>born/coul/long (cgo)</em></a></td>
|
|
<td><a class="reference internal" href="pair_born.html"><em>born/coul/long/cs</em></a></td>
|
|
<td><a class="reference internal" href="pair_born.html"><em>born/coul/msm (o)</em></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="pair_born.html"><em>born/coul/wolf (go)</em></a></td>
|
|
<td><a class="reference internal" href="pair_brownian.html"><em>brownian (o)</em></a></td>
|
|
<td><a class="reference internal" href="pair_brownian.html"><em>brownian/poly (o)</em></a></td>
|
|
<td><a class="reference internal" href="pair_buck.html"><em>buck (cgko)</em></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="pair_buck.html"><em>buck/coul/cut (cgko)</em></a></td>
|
|
<td><a class="reference internal" href="pair_buck.html"><em>buck/coul/long (cgko)</em></a></td>
|
|
<td><a class="reference internal" href="pair_buck.html"><em>buck/coul/long/cs</em></a></td>
|
|
<td><a class="reference internal" href="pair_buck.html"><em>buck/coul/msm (o)</em></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="pair_buck_long.html"><em>buck/long/coul/long (o)</em></a></td>
|
|
<td><a class="reference internal" href="pair_colloid.html"><em>colloid (go)</em></a></td>
|
|
<td><a class="reference internal" href="pair_comb.html"><em>comb (o)</em></a></td>
|
|
<td><a class="reference internal" href="pair_comb.html"><em>comb3</em></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="pair_coul.html"><em>coul/cut (gko)</em></a></td>
|
|
<td><a class="reference internal" href="pair_coul.html"><em>coul/debye (gko)</em></a></td>
|
|
<td><a class="reference internal" href="pair_coul.html"><em>coul/dsf (gko)</em></a></td>
|
|
<td><a class="reference internal" href="pair_coul.html"><em>coul/long (gko)</em></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="pair_coul.html"><em>coul/long/cs</em></a></td>
|
|
<td><a class="reference internal" href="pair_coul.html"><em>coul/msm</em></a></td>
|
|
<td><a class="reference internal" href="pair_coul.html"><em>coul/streitz</em></a></td>
|
|
<td><a class="reference internal" href="pair_coul.html"><em>coul/wolf (ko)</em></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="pair_dpd.html"><em>dpd (o)</em></a></td>
|
|
<td><a class="reference internal" href="pair_dpd.html"><em>dpd/tstat (o)</em></a></td>
|
|
<td><a class="reference internal" href="pair_dsmc.html"><em>dsmc</em></a></td>
|
|
<td><a class="reference internal" href="pair_eam.html"><em>eam (cgkot)</em></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="pair_eam.html"><em>eam/alloy (cgkot)</em></a></td>
|
|
<td><a class="reference internal" href="pair_eam.html"><em>eam/fs (cgkot)</em></a></td>
|
|
<td><a class="reference internal" href="pair_eim.html"><em>eim (o)</em></a></td>
|
|
<td><a class="reference internal" href="pair_gauss.html"><em>gauss (go)</em></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="pair_gayberne.html"><em>gayberne (gio)</em></a></td>
|
|
<td><a class="reference internal" href="pair_gran.html"><em>gran/hertz/history (o)</em></a></td>
|
|
<td><a class="reference internal" href="pair_gran.html"><em>gran/hooke (co)</em></a></td>
|
|
<td><a class="reference internal" href="pair_gran.html"><em>gran/hooke/history (o)</em></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="pair_hbond_dreiding.html"><em>hbond/dreiding/lj (o)</em></a></td>
|
|
<td><a class="reference internal" href="pair_hbond_dreiding.html"><em>hbond/dreiding/morse (o)</em></a></td>
|
|
<td><a class="reference internal" href="pair_kim.html"><em>kim</em></a></td>
|
|
<td><a class="reference internal" href="pair_lcbop.html"><em>lcbop</em></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="pair_line_lj.html"><em>line/lj (o)</em></a></td>
|
|
<td><a class="reference internal" href="pair_charmm.html"><em>lj/charmm/coul/charmm (cko)</em></a></td>
|
|
<td><a class="reference internal" href="pair_charmm.html"><em>lj/charmm/coul/charmm/implicit (cko)</em></a></td>
|
|
<td><a class="reference internal" href="pair_charmm.html"><em>lj/charmm/coul/long (cgiko)</em></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="pair_charmm.html"><em>lj/charmm/coul/msm</em></a></td>
|
|
<td><a class="reference internal" href="pair_class2.html"><em>lj/class2 (cgko)</em></a></td>
|
|
<td><a class="reference internal" href="pair_class2.html"><em>lj/class2/coul/cut (cko)</em></a></td>
|
|
<td><a class="reference internal" href="pair_class2.html"><em>lj/class2/coul/long (cgko)</em></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="pair_lj_cubic.html"><em>lj/cubic (go)</em></a></td>
|
|
<td><a class="reference internal" href="pair_lj.html"><em>lj/cut (cgikot)</em></a></td>
|
|
<td><a class="reference internal" href="pair_lj.html"><em>lj/cut/coul/cut (cgko)</em></a></td>
|
|
<td><a class="reference internal" href="pair_lj.html"><em>lj/cut/coul/debye (cgko)</em></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="pair_lj.html"><em>lj/cut/coul/dsf (gko)</em></a></td>
|
|
<td><a class="reference internal" href="pair_lj.html"><em>lj/cut/coul/long (cgikot)</em></a></td>
|
|
<td><a class="reference internal" href="pair_lj.html"><em>lj/cut/coul/long/cs</em></a></td>
|
|
<td><a class="reference internal" href="pair_lj.html"><em>lj/cut/coul/msm (go)</em></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="pair_dipole.html"><em>lj/cut/dipole/cut (go)</em></a></td>
|
|
<td><a class="reference internal" href="pair_dipole.html"><em>lj/cut/dipole/long</em></a></td>
|
|
<td><a class="reference internal" href="pair_lj.html"><em>lj/cut/tip4p/cut (o)</em></a></td>
|
|
<td><a class="reference internal" href="pair_lj.html"><em>lj/cut/tip4p/long (ot)</em></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="pair_lj_expand.html"><em>lj/expand (cgko)</em></a></td>
|
|
<td><a class="reference internal" href="pair_gromacs.html"><em>lj/gromacs (cgko)</em></a></td>
|
|
<td><a class="reference internal" href="pair_gromacs.html"><em>lj/gromacs/coul/gromacs (cko)</em></a></td>
|
|
<td><a class="reference internal" href="pair_lj_long.html"><em>lj/long/coul/long (o)</em></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="pair_dipole.html"><em>lj/long/dipole/long</em></a></td>
|
|
<td><a class="reference internal" href="pair_lj_long.html"><em>lj/long/tip4p/long</em></a></td>
|
|
<td><a class="reference internal" href="pair_lj_smooth.html"><em>lj/smooth (co)</em></a></td>
|
|
<td><a class="reference internal" href="pair_lj_smooth_linear.html"><em>lj/smooth/linear (o)</em></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="pair_lj96.html"><em>lj96/cut (cgo)</em></a></td>
|
|
<td><a class="reference internal" href="pair_lubricate.html"><em>lubricate (o)</em></a></td>
|
|
<td><a class="reference internal" href="pair_lubricate.html"><em>lubricate/poly (o)</em></a></td>
|
|
<td><a class="reference internal" href="pair_lubricateU.html"><em>lubricateU</em></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="pair_lubricateU.html"><em>lubricateU/poly</em></a></td>
|
|
<td><a class="reference internal" href="pair_meam.html"><em>meam (o)</em></a></td>
|
|
<td><a class="reference internal" href="pair_mie.html"><em>mie/cut (o)</em></a></td>
|
|
<td><a class="reference internal" href="pair_morse.html"><em>morse (cgot)</em></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="pair_nb3b_harmonic.html"><em>nb3b/harmonic (o)</em></a></td>
|
|
<td><a class="reference internal" href="pair_nm.html"><em>nm/cut (o)</em></a></td>
|
|
<td><a class="reference internal" href="pair_nm.html"><em>nm/cut/coul/cut (o)</em></a></td>
|
|
<td><a class="reference internal" href="pair_nm.html"><em>nm/cut/coul/long (o)</em></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="pair_peri.html"><em>peri/eps</em></a></td>
|
|
<td><a class="reference internal" href="pair_peri.html"><em>peri/lps (o)</em></a></td>
|
|
<td><a class="reference internal" href="pair_peri.html"><em>peri/pmb (o)</em></a></td>
|
|
<td><a class="reference internal" href="pair_peri.html"><em>peri/ves</em></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="pair_polymorphic.html"><em>polymorphic</em></a></td>
|
|
<td><a class="reference internal" href="pair_reax.html"><em>reax</em></a></td>
|
|
<td><a class="reference internal" href="pair_airebo.html"><em>rebo (o)</em></a></td>
|
|
<td><a class="reference internal" href="pair_resquared.html"><em>resquared (go)</em></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="pair_snap.html"><em>snap</em></a></td>
|
|
<td><a class="reference internal" href="pair_soft.html"><em>soft (go)</em></a></td>
|
|
<td><a class="reference internal" href="pair_sw.html"><em>sw (cgkio)</em></a></td>
|
|
<td><a class="reference internal" href="pair_table.html"><em>table (gko)</em></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="pair_tersoff.html"><em>tersoff (cgko)</em></a></td>
|
|
<td><a class="reference internal" href="pair_tersoff_mod.html"><em>tersoff/mod (ko)</em></a></td>
|
|
<td><a class="reference internal" href="pair_tersoff_zbl.html"><em>tersoff/zbl (ko)</em></a></td>
|
|
<td><a class="reference internal" href="pair_coul.html"><em>tip4p/cut (o)</em></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="pair_coul.html"><em>tip4p/long (o)</em></a></td>
|
|
<td><a class="reference internal" href="pair_tri_lj.html"><em>tri/lj (o)</em></a></td>
|
|
<td><a class="reference internal" href="pair_vashishta.html"><em>vashishta (o)</em></a></td>
|
|
<td><a class="reference internal" href="pair_yukawa.html"><em>yukawa (go)</em></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="pair_yukawa_colloid.html"><em>yukawa/colloid (go)</em></a></td>
|
|
<td><a class="reference internal" href="pair_zbl.html"><em>zbl (go)</em></a></td>
|
|
<td> </td>
|
|
<td> </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>LAMMPS is built with the appropriate package</span></a>.</p>
|
|
<table border="1" class="docutils">
|
|
<colgroup>
|
|
<col width="21%" />
|
|
<col width="25%" />
|
|
<col width="31%" />
|
|
<col width="23%" />
|
|
</colgroup>
|
|
<tbody valign="top">
|
|
<tr class="row-odd"><td><a class="reference internal" href="pair_awpmd.html"><em>awpmd/cut</em></a></td>
|
|
<td><a class="reference internal" href="pair_lj_soft.html"><em>coul/cut/soft (o)</em></a></td>
|
|
<td><a class="reference internal" href="pair_coul_diel.html"><em>coul/diel (o)</em></a></td>
|
|
<td><a class="reference internal" href="pair_lj_soft.html"><em>coul/long/soft (o)</em></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="pair_eam.html"><em>eam/cd (o)</em></a></td>
|
|
<td><a class="reference internal" href="pair_edip.html"><em>edip (o)</em></a></td>
|
|
<td><a class="reference internal" href="pair_eff.html"><em>eff/cut</em></a></td>
|
|
<td><a class="reference internal" href="pair_gauss.html"><em>gauss/cut</em></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="pair_list.html"><em>list</em></a></td>
|
|
<td><a class="reference internal" href="pair_charmm.html"><em>lj/charmm/coul/long/soft (o)</em></a></td>
|
|
<td><a class="reference internal" href="pair_lj_soft.html"><em>lj/cut/coul/cut/soft (o)</em></a></td>
|
|
<td><a class="reference internal" href="pair_lj_soft.html"><em>lj/cut/coul/long/soft (o)</em></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="pair_dipole.html"><em>lj/cut/dipole/sf (go)</em></a></td>
|
|
<td><a class="reference internal" href="pair_lj_soft.html"><em>lj/cut/soft (o)</em></a></td>
|
|
<td><a class="reference internal" href="pair_lj_soft.html"><em>lj/cut/tip4p/long/soft (o)</em></a></td>
|
|
<td><a class="reference internal" href="pair_sdk.html"><em>lj/sdk (gko)</em></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="pair_sdk.html"><em>lj/sdk/coul/long (go)</em></a></td>
|
|
<td><a class="reference internal" href="pair_sdk.html"><em>lj/sdk/coul/msm (o)</em></a></td>
|
|
<td><a class="reference internal" href="pair_lj_sf.html"><em>lj/sf (o)</em></a></td>
|
|
<td><a class="reference internal" href="pair_meam_spline.html"><em>meam/spline</em></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="pair_meam_sw_spline.html"><em>meam/sw/spline</em></a></td>
|
|
<td><a class="reference internal" href="pair_mgpt.html"><em>mgpt</em></a></td>
|
|
<td><a class="reference internal" href="pair_quip.html"><em>quip</em></a></td>
|
|
<td><a class="reference internal" href="pair_reax_c.html"><em>reax/c</em></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="pair_smd_hertz.html"><em>smd/hertz</em></a></td>
|
|
<td><a class="reference internal" href="pair_smd_tlsph.html"><em>smd/tlsph</em></a></td>
|
|
<td><a class="reference internal" href="pair_smd_triangulated_surface.html"><em>smd/triangulated/surface</em></a></td>
|
|
<td><a class="reference internal" href="pair_smd_ulsph.html"><em>smd/ulsph</em></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="pair_smtbq.html"><em>smtbq</em></a></td>
|
|
<td><a class="reference internal" href="pair_sph_heatconduction.html"><em>sph/heatconduction</em></a></td>
|
|
<td><a class="reference internal" href="pair_sph_idealgas.html"><em>sph/idealgas</em></a></td>
|
|
<td><a class="reference internal" href="pair_sph_lj.html"><em>sph/lj</em></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="pair_sph_rhosum.html"><em>sph/rhosum</em></a></td>
|
|
<td><a class="reference internal" href="pair_sph_taitwater.html"><em>sph/taitwater</em></a></td>
|
|
<td><a class="reference internal" href="pair_sph_taitwater_morris.html"><em>sph/taitwater/morris</em></a></td>
|
|
<td><a class="reference internal" href="pair_srp.html"><em>srp</em></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="pair_tersoff.html"><em>tersoff/table (o)</em></a></td>
|
|
<td><a class="reference internal" href="pair_thole.html"><em>thole</em></a></td>
|
|
<td><a class="reference internal" href="pair_lj_soft.html"><em>tip4p/long/soft (o)</em></a></td>
|
|
<td> </td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
<hr class="docutils" />
|
|
<div class="section" id="bond-style-potentials">
|
|
<h2>3.9. Bond_style potentials<a class="headerlink" href="#bond-style-potentials" title="Permalink to this headline">¶</a></h2>
|
|
<p>See the <a class="reference internal" href="bond_style.html"><em>bond_style</em></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"><em>appropriate accelerated package</em></a>. This is indicated by additional
|
|
letters in parenthesis: c = USER-CUDA, g = GPU, i = USER-INTEL, k =
|
|
KOKKOS, o = USER-OMP, t = OPT.</p>
|
|
<table border="1" class="docutils">
|
|
<colgroup>
|
|
<col width="28%" />
|
|
<col width="25%" />
|
|
<col width="22%" />
|
|
<col width="25%" />
|
|
</colgroup>
|
|
<tbody valign="top">
|
|
<tr class="row-odd"><td><a class="reference internal" href="bond_none.html"><em>none</em></a></td>
|
|
<td><a class="reference internal" href="bond_hybrid.html"><em>hybrid</em></a></td>
|
|
<td><a class="reference internal" href="bond_class2.html"><em>class2 (o)</em></a></td>
|
|
<td><a class="reference internal" href="bond_fene.html"><em>fene (ko)</em></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="bond_fene_expand.html"><em>fene/expand (o)</em></a></td>
|
|
<td><a class="reference internal" href="bond_harmonic.html"><em>harmonic (ko)</em></a></td>
|
|
<td><a class="reference internal" href="bond_morse.html"><em>morse (o)</em></a></td>
|
|
<td><a class="reference internal" href="bond_nonlinear.html"><em>nonlinear (o)</em></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="bond_quartic.html"><em>quartic (o)</em></a></td>
|
|
<td><a class="reference internal" href="bond_table.html"><em>table (o)</em></a></td>
|
|
<td> </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>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"><em>harmonic/shift (o)</em></a></td>
|
|
<td><a class="reference internal" href="bond_harmonic_shift_cut.html"><em>harmonic/shift/cut (o)</em></a></td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
<hr class="docutils" />
|
|
<div class="section" id="angle-style-potentials">
|
|
<h2>3.10. Angle_style potentials<a class="headerlink" href="#angle-style-potentials" title="Permalink to this headline">¶</a></h2>
|
|
<p>See the <a class="reference internal" href="angle_style.html"><em>angle_style</em></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"><em>appropriate accelerated package</em></a>. This is indicated by additional
|
|
letters in parenthesis: c = USER-CUDA, g = GPU, i = USER-INTEL, k =
|
|
KOKKOS, o = USER-OMP, t = OPT.</p>
|
|
<table border="1" class="docutils">
|
|
<colgroup>
|
|
<col width="21%" />
|
|
<col width="25%" />
|
|
<col width="28%" />
|
|
<col width="27%" />
|
|
</colgroup>
|
|
<tbody valign="top">
|
|
<tr class="row-odd"><td><a class="reference internal" href="angle_none.html"><em>none</em></a></td>
|
|
<td><a class="reference internal" href="angle_hybrid.html"><em>hybrid</em></a></td>
|
|
<td><a class="reference internal" href="angle_charmm.html"><em>charmm (ko)</em></a></td>
|
|
<td><a class="reference internal" href="angle_class2.html"><em>class2 (o)</em></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="angle_cosine.html"><em>cosine (o)</em></a></td>
|
|
<td><a class="reference internal" href="angle_cosine_delta.html"><em>cosine/delta (o)</em></a></td>
|
|
<td><a class="reference internal" href="angle_cosine_periodic.html"><em>cosine/periodic (o)</em></a></td>
|
|
<td><a class="reference internal" href="angle_cosine_squared.html"><em>cosine/squared (o)</em></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="angle_harmonic.html"><em>harmonic (ko)</em></a></td>
|
|
<td><a class="reference internal" href="angle_table.html"><em>table (o)</em></a></td>
|
|
<td> </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>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"><em>cosine/shift (o)</em></a></td>
|
|
<td><a class="reference internal" href="angle_cosine_shift_exp.html"><em>cosine/shift/exp (o)</em></a></td>
|
|
<td><a class="reference internal" href="angle_dipole.html"><em>dipole (o)</em></a></td>
|
|
<td><a class="reference internal" href="angle_fourier.html"><em>fourier (o)</em></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="angle_fourier_simple.html"><em>fourier/simple (o)</em></a></td>
|
|
<td><a class="reference internal" href="angle_quartic.html"><em>quartic (o)</em></a></td>
|
|
<td><a class="reference internal" href="angle_sdk.html"><em>sdk</em></a></td>
|
|
<td> </td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
<hr class="docutils" />
|
|
<div class="section" id="dihedral-style-potentials">
|
|
<h2>3.11. Dihedral_style potentials<a class="headerlink" href="#dihedral-style-potentials" title="Permalink to this headline">¶</a></h2>
|
|
<p>See the <a class="reference internal" href="dihedral_style.html"><em>dihedral_style</em></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"><em>appropriate accelerated package</em></a>. This is indicated by additional
|
|
letters in parenthesis: c = USER-CUDA, g = GPU, i = USER-INTEL, k =
|
|
KOKKOS, o = USER-OMP, t = OPT.</p>
|
|
<table border="1" class="docutils">
|
|
<colgroup>
|
|
<col width="25%" />
|
|
<col width="21%" />
|
|
<col width="32%" />
|
|
<col width="22%" />
|
|
</colgroup>
|
|
<tbody valign="top">
|
|
<tr class="row-odd"><td><a class="reference internal" href="dihedral_none.html"><em>none</em></a></td>
|
|
<td><a class="reference internal" href="dihedral_hybrid.html"><em>hybrid</em></a></td>
|
|
<td><a class="reference internal" href="dihedral_charmm.html"><em>charmm (ko)</em></a></td>
|
|
<td><a class="reference internal" href="dihedral_class2.html"><em>class2 (o)</em></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="dihedral_harmonic.html"><em>harmonic (o)</em></a></td>
|
|
<td><a class="reference internal" href="dihedral_helix.html"><em>helix (o)</em></a></td>
|
|
<td><a class="reference internal" href="dihedral_multi_harmonic.html"><em>multi/harmonic (o)</em></a></td>
|
|
<td><a class="reference internal" href="dihedral_opls.html"><em>opls (ko)</em></a></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>LAMMPS is built with the appropriate package</span></a>.</p>
|
|
<table border="1" class="docutils">
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<colgroup>
|
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<col width="31%" />
|
|
<col width="21%" />
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<col width="24%" />
|
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<col width="24%" />
|
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</colgroup>
|
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<tbody valign="top">
|
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<tr class="row-odd"><td><a class="reference internal" href="dihedral_cosine_shift_exp.html"><em>cosine/shift/exp (o)</em></a></td>
|
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<td><a class="reference internal" href="dihedral_fourier.html"><em>fourier (o)</em></a></td>
|
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<td><a class="reference internal" href="dihedral_nharmonic.html"><em>nharmonic (o)</em></a></td>
|
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<td><a class="reference internal" href="dihedral_quadratic.html"><em>quadratic (o)</em></a></td>
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</tr>
|
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<tr class="row-even"><td><a class="reference internal" href="dihedral_table.html"><em>table (o)</em></a></td>
|
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<td> </td>
|
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<td> </td>
|
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<td> </td>
|
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</tr>
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</tbody>
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</table>
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</div>
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<hr class="docutils" />
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<div class="section" id="improper-style-potentials">
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|
<h2>3.12. Improper_style potentials<a class="headerlink" href="#improper-style-potentials" title="Permalink to this headline">¶</a></h2>
|
|
<p>See the <a class="reference internal" href="improper_style.html"><em>improper_style</em></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"><em>appropriate accelerated package</em></a>. This is indicated by additional
|
|
letters in parenthesis: c = USER-CUDA, g = GPU, i = USER-INTEL, k =
|
|
KOKKOS, o = USER-OMP, t = OPT.</p>
|
|
<table border="1" class="docutils">
|
|
<colgroup>
|
|
<col width="27%" />
|
|
<col width="27%" />
|
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<col width="24%" />
|
|
<col width="22%" />
|
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</colgroup>
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<tbody valign="top">
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<tr class="row-odd"><td><a class="reference internal" href="improper_none.html"><em>none</em></a></td>
|
|
<td><a class="reference internal" href="improper_hybrid.html"><em>hybrid</em></a></td>
|
|
<td><a class="reference internal" href="improper_class2.html"><em>class2 (o)</em></a></td>
|
|
<td><a class="reference internal" href="improper_cvff.html"><em>cvff (o)</em></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="improper_harmonic.html"><em>harmonic (ko)</em></a></td>
|
|
<td><a class="reference internal" href="improper_umbrella.html"><em>umbrella (o)</em></a></td>
|
|
<td> </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>LAMMPS is built with the appropriate package</span></a>.</p>
|
|
<table border="1" class="docutils">
|
|
<colgroup>
|
|
<col width="33%" />
|
|
<col width="36%" />
|
|
<col width="31%" />
|
|
</colgroup>
|
|
<tbody valign="top">
|
|
<tr class="row-odd"><td><a class="reference internal" href="improper_cossq.html"><em>cossq (o)</em></a></td>
|
|
<td><a class="reference internal" href="improper_fourier.html"><em>fourier (o)</em></a></td>
|
|
<td><a class="reference internal" href="improper_ring.html"><em>ring (o)</em></a></td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
<hr class="docutils" />
|
|
<div class="section" id="kspace-solvers">
|
|
<h2>3.13. Kspace solvers<a class="headerlink" href="#kspace-solvers" title="Permalink to this headline">¶</a></h2>
|
|
<p>See the <a class="reference internal" href="kspace_style.html"><em>kspace_style</em></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"><em>appropriate accelerated package</em></a>. This is indicated by additional
|
|
letters in parenthesis: c = USER-CUDA, g = GPU, i = USER-INTEL, k =
|
|
KOKKOS, o = USER-OMP, t = OPT.</p>
|
|
<table border="1" class="docutils">
|
|
<colgroup>
|
|
<col width="26%" />
|
|
<col width="24%" />
|
|
<col width="23%" />
|
|
<col width="27%" />
|
|
</colgroup>
|
|
<tbody valign="top">
|
|
<tr class="row-odd"><td><a class="reference internal" href="kspace_style.html"><em>ewald (o)</em></a></td>
|
|
<td><a class="reference internal" href="kspace_style.html"><em>ewald/disp</em></a></td>
|
|
<td><a class="reference internal" href="kspace_style.html"><em>msm (o)</em></a></td>
|
|
<td><a class="reference internal" href="kspace_style.html"><em>msm/cg (o)</em></a></td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="kspace_style.html"><em>pppm (cgo)</em></a></td>
|
|
<td><a class="reference internal" href="kspace_style.html"><em>pppm/cg (o)</em></a></td>
|
|
<td><a class="reference internal" href="kspace_style.html"><em>pppm/disp</em></a></td>
|
|
<td><a class="reference internal" href="kspace_style.html"><em>pppm/disp/tip4p</em></a></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="kspace_style.html"><em>pppm/tip4p (o)</em></a></td>
|
|
<td> </td>
|
|
<td> </td>
|
|
<td> </td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
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