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<li class="toctree-l3"><a class="reference internal" href="Library_add.html">1.1.10. Extending the C API</a></li>
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<li class="toctree-l2"><a class="reference internal" href="Library.html#lammps-python-apis">1.2. LAMMPS Python APIs</a></li>
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<li class="breadcrumb-item"><a href="Library.html"><span class="section-number">1. </span>LAMMPS Library Interfaces</a></li>
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<li class="breadcrumb-item active"><span class="section-number">1.1.2. </span>Executing commands</li>
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<p><span class="math notranslate nohighlight">\(\renewcommand{\AA}{\text{Å}}\)</span></p>
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<section id="executing-commands">
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<h1><span class="section-number">1.1.2. </span>Executing commands<a class="headerlink" href="#executing-commands" title="Link to this heading"></a></h1>
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<p>This section documents the following functions:</p>
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<ul class="simple">
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<li><p><a class="reference internal" href="#_CPPv411lammps_filePvPKc" title="lammps_file"><code class="xref cpp cpp-func docutils literal notranslate"><span class="pre">lammps_file()</span></code></a></p></li>
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<li><p><a class="reference internal" href="#_CPPv414lammps_commandPvPKc" title="lammps_command"><code class="xref cpp cpp-func docutils literal notranslate"><span class="pre">lammps_command()</span></code></a></p></li>
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<li><p><a class="reference internal" href="#_CPPv420lammps_commands_listPviPPKc" title="lammps_commands_list"><code class="xref cpp cpp-func docutils literal notranslate"><span class="pre">lammps_commands_list()</span></code></a></p></li>
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<li><p><a class="reference internal" href="#_CPPv422lammps_commands_stringPvPKc" title="lammps_commands_string"><code class="xref cpp cpp-func docutils literal notranslate"><span class="pre">lammps_commands_string()</span></code></a></p></li>
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</ul>
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<hr class="docutils" />
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<p>Once a LAMMPS instance is created, there are multiple ways to “drive” a
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simulation. In most cases it is easiest to process single or multiple
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LAMMPS commands like in an input file. This can be done through reading
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a file or passing single commands or lists of commands or blocks of
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commands with the following functions.</p>
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<p>Via these functions, the calling code can have LAMMPS act on a series
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of <a class="reference internal" href="Commands_all.html"><span class="doc">input file commands</span></a> that are either read from
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a file or passed as strings. For example, this allows setup of a
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problem from an input script, and then running it in stages while
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performing other operations in between or concurrently. The caller
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can interleave the LAMMPS function calls with operations it performs,
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such as calls to extract information from or set information within
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LAMMPS, or calls to another code’s library.</p>
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<p>Just as with <a class="reference internal" href="Commands_parse.html"><span class="doc">input script parsing</span></a> comments can
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be included in the file or strings, and expansion of variables with
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<code class="docutils literal notranslate"><span class="pre">${name}</span></code> or <code class="docutils literal notranslate"><span class="pre">$(expression)</span></code> syntax is performed.
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Below is a short example using some of these functions.</p>
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<div class="highlight-c notranslate"><div class="highlight"><pre><span></span><span class="cm">/* define to make the otherwise hidden prototype for "lammps_open()" visible */</span>
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<span class="cp">#define LAMMPS_LIB_MPI</span>
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<span class="cp">#include</span><span class="w"> </span><span class="cpf">"library.h"</span>
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<span class="cp">#include</span><span class="w"> </span><span class="cpf"><mpi.h></span>
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<span class="cp">#include</span><span class="w"> </span><span class="cpf"><stdio.h></span>
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<span class="kt">int</span><span class="w"> </span><span class="nf">main</span><span class="p">(</span><span class="kt">int</span><span class="w"> </span><span class="n">argc</span><span class="p">,</span><span class="w"> </span><span class="kt">char</span><span class="w"> </span><span class="o">**</span><span class="n">argv</span><span class="p">)</span>
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<span class="p">{</span>
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<span class="w"> </span><span class="kt">void</span><span class="w"> </span><span class="o">*</span><span class="n">handle</span><span class="p">;</span>
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<span class="w"> </span><span class="kt">int</span><span class="w"> </span><span class="n">i</span><span class="p">;</span>
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<span class="w"> </span><span class="n">MPI_Init</span><span class="p">(</span><span class="o">&</span><span class="n">argc</span><span class="p">,</span><span class="w"> </span><span class="o">&</span><span class="n">argv</span><span class="p">);</span>
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<span class="w"> </span><span class="n">handle</span><span class="w"> </span><span class="o">=</span><span class="w"> </span><span class="n">lammps_open</span><span class="p">(</span><span class="mi">0</span><span class="p">,</span><span class="w"> </span><span class="nb">NULL</span><span class="p">,</span><span class="w"> </span><span class="n">MPI_COMM_WORLD</span><span class="p">,</span><span class="w"> </span><span class="nb">NULL</span><span class="p">);</span>
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<span class="w"> </span><span class="n">lammps_file</span><span class="p">(</span><span class="n">handle</span><span class="p">,</span><span class="s">"in.sysinit"</span><span class="p">);</span>
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<span class="w"> </span><span class="n">lammps_command</span><span class="p">(</span><span class="n">handle</span><span class="p">,</span><span class="s">"run 1000 post no"</span><span class="p">);</span>
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<span class="w"> </span><span class="k">for</span><span class="w"> </span><span class="p">(</span><span class="n">i</span><span class="o">=</span><span class="mi">0</span><span class="p">;</span><span class="w"> </span><span class="n">i</span><span class="w"> </span><span class="o"><</span><span class="w"> </span><span class="mi">100</span><span class="p">;</span><span class="w"> </span><span class="o">++</span><span class="n">i</span><span class="p">)</span><span class="w"> </span><span class="p">{</span>
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<span class="w"> </span><span class="n">lammps_commands_string</span><span class="p">(</span><span class="n">handle</span><span class="p">,</span><span class="s">"run 100 pre no post no</span><span class="se">\n</span><span class="s">"</span>
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<span class="w"> </span><span class="s">"print 'PE = $(pe)'</span><span class="se">\n</span><span class="s">"</span>
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<span class="w"> </span><span class="s">"print 'KE = $(ke)'</span><span class="se">\n</span><span class="s">"</span><span class="p">);</span>
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<span class="w"> </span><span class="p">}</span>
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<span class="w"> </span><span class="n">lammps_close</span><span class="p">(</span><span class="n">handle</span><span class="p">);</span>
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<span class="w"> </span><span class="n">MPI_Finalize</span><span class="p">();</span>
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<span class="w"> </span><span class="k">return</span><span class="w"> </span><span class="mi">0</span><span class="p">;</span>
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<span class="p">}</span>
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</pre></div>
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</div>
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<hr class="docutils" />
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||
<dl class="cpp function">
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||
<dt class="sig sig-object cpp" id="_CPPv411lammps_filePvPKc">
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||
<span id="_CPPv311lammps_filePvPKc"></span><span id="_CPPv211lammps_filePvPKc"></span><span id="lammps_file__voidP.cCP"></span><span class="target" id="library_8h_1a76c1ce1af98c09978578c7a94d778c0b"></span><span class="kt"><span class="pre">void</span></span><span class="w"> </span><span class="sig-name descname"><span class="n"><span class="pre">lammps_file</span></span></span><span class="sig-paren">(</span><span class="kt"><span class="pre">void</span></span><span class="w"> </span><span class="p"><span class="pre">*</span></span><span class="n sig-param"><span class="pre">handle</span></span>, <span class="k"><span class="pre">const</span></span><span class="w"> </span><span class="kt"><span class="pre">char</span></span><span class="w"> </span><span class="p"><span class="pre">*</span></span><span class="n sig-param"><span class="pre">file</span></span><span class="sig-paren">)</span><a class="headerlink" href="#_CPPv411lammps_filePvPKc" title="Link to this definition"></a><br /></dt>
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<dd><p>Process LAMMPS input from a file.</p>
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<p><p>This function processes commands in the file pointed to by <em>filename</em>
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line by line and thus functions very similar to the <a class="reference internal" href="include.html"><span class="doc">include</span></a> command. The function returns when the end of the file is
|
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reached and the commands have completed.</p>
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||
<p>The actual work is done by the functions
|
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<a class="reference internal" href="Classes_input.html#_CPPv4N9LAMMPS_NS5Input4fileEPKc" title="void LAMMPS_NS::Input::file(const char*)"><code class="xref cpp cpp-func docutils literal notranslate"><span class="pre">Input::file(const</span> <span class="pre">char</span> <span class="pre">*)</span></code></a>
|
||
and <a class="reference internal" href="Classes_input.html#_CPPv4N9LAMMPS_NS5Input4fileEv" title="void LAMMPS_NS::Input::file()"><code class="xref cpp cpp-func docutils literal notranslate"><span class="pre">Input::file()</span></code></a>.</p>
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</p>
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||
<dl class="field-list simple">
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||
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
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<dd class="field-odd"><ul class="simple">
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<li><p><strong>handle</strong> – pointer to a previously created LAMMPS instance </p></li>
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<li><p><strong>filename</strong> – name of a file with LAMMPS input </p></li>
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</ul>
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</dd>
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</dl>
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</dd></dl>
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<hr class="docutils" />
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<dl class="cpp function">
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<dt class="sig sig-object cpp" id="_CPPv414lammps_commandPvPKc">
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<span id="_CPPv314lammps_commandPvPKc"></span><span id="_CPPv214lammps_commandPvPKc"></span><span id="lammps_command__voidP.cCP"></span><span class="target" id="library_8h_1a81fbef297272938327713bda40d40e0e"></span><span class="kt"><span class="pre">char</span></span><span class="w"> </span><span class="p"><span class="pre">*</span></span><span class="sig-name descname"><span class="n"><span class="pre">lammps_command</span></span></span><span class="sig-paren">(</span><span class="kt"><span class="pre">void</span></span><span class="w"> </span><span class="p"><span class="pre">*</span></span><span class="n sig-param"><span class="pre">handle</span></span>, <span class="k"><span class="pre">const</span></span><span class="w"> </span><span class="kt"><span class="pre">char</span></span><span class="w"> </span><span class="p"><span class="pre">*</span></span><span class="n sig-param"><span class="pre">cmd</span></span><span class="sig-paren">)</span><a class="headerlink" href="#_CPPv414lammps_commandPvPKc" title="Link to this definition"></a><br /></dt>
|
||
<dd><p>Process a single LAMMPS input command from a string.</p>
|
||
<p><p>This function tells LAMMPS to execute the single command in the string
|
||
<em>cmd</em>. The entire string is considered as command and need not have a
|
||
(final) newline character. Newline characters in the body of the
|
||
string, however, will be treated as part of the command and will <strong>not</strong>
|
||
start a second command. The function <a class="reference internal" href="#_CPPv422lammps_commands_stringPvPKc" title="lammps_commands_string"><code class="xref cpp cpp-func docutils literal notranslate"><span class="pre">lammps_commands_string()</span></code></a>
|
||
processes a string with multiple command-lines.</p>
|
||
<p>The function returns the name of the command on success or <code class="docutils literal notranslate"><span class="pre">NULL</span></code> when
|
||
passing a string without a command.</p>
|
||
</p>
|
||
<dl class="field-list simple">
|
||
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
|
||
<dd class="field-odd"><ul class="simple">
|
||
<li><p><strong>handle</strong> – pointer to a previously created LAMMPS instance </p></li>
|
||
<li><p><strong>cmd</strong> – string with a single LAMMPS command </p></li>
|
||
</ul>
|
||
</dd>
|
||
<dt class="field-even">Returns<span class="colon">:</span></dt>
|
||
<dd class="field-even"><p>string with parsed command name or <code class="docutils literal notranslate"><span class="pre">NULL</span></code></p>
|
||
</dd>
|
||
</dl>
|
||
</dd></dl>
|
||
|
||
<hr class="docutils" />
|
||
<dl class="cpp function">
|
||
<dt class="sig sig-object cpp" id="_CPPv420lammps_commands_listPviPPKc">
|
||
<span id="_CPPv320lammps_commands_listPviPPKc"></span><span id="_CPPv220lammps_commands_listPviPPKc"></span><span id="lammps_commands_list__voidP.i.cCPP"></span><span class="target" id="library_8h_1ab542f51c42bcf8e39b64722ffa426890"></span><span class="kt"><span class="pre">void</span></span><span class="w"> </span><span class="sig-name descname"><span class="n"><span class="pre">lammps_commands_list</span></span></span><span class="sig-paren">(</span><span class="kt"><span class="pre">void</span></span><span class="w"> </span><span class="p"><span class="pre">*</span></span><span class="n sig-param"><span class="pre">handle</span></span>, <span class="kt"><span class="pre">int</span></span><span class="w"> </span><span class="n sig-param"><span class="pre">ncmd</span></span>, <span class="k"><span class="pre">const</span></span><span class="w"> </span><span class="kt"><span class="pre">char</span></span><span class="w"> </span><span class="p"><span class="pre">*</span></span><span class="p"><span class="pre">*</span></span><span class="n sig-param"><span class="pre">cmds</span></span><span class="sig-paren">)</span><a class="headerlink" href="#_CPPv420lammps_commands_listPviPPKc" title="Link to this definition"></a><br /></dt>
|
||
<dd><p>Process multiple LAMMPS input commands from list of strings.</p>
|
||
<p>This function processes multiple commands from a list of strings by
|
||
first concatenating the individual strings in <em>cmds</em> into a single
|
||
string, inserting newline characters as needed. The combined string
|
||
is passed to <a class="reference internal" href="#_CPPv422lammps_commands_stringPvPKc" title="lammps_commands_string"><code class="xref cpp cpp-func docutils literal notranslate"><span class="pre">lammps_commands_string()</span></code></a> for processing.</p>
|
||
<dl class="field-list simple">
|
||
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
|
||
<dd class="field-odd"><ul class="simple">
|
||
<li><p><strong>handle</strong> – pointer to a previously created LAMMPS instance </p></li>
|
||
<li><p><strong>ncmd</strong> – number of lines in <em>cmds</em></p></li>
|
||
<li><p><strong>cmds</strong> – list of strings with LAMMPS commands </p></li>
|
||
</ul>
|
||
</dd>
|
||
</dl>
|
||
</dd></dl>
|
||
|
||
<hr class="docutils" />
|
||
<dl class="cpp function">
|
||
<dt class="sig sig-object cpp" id="_CPPv422lammps_commands_stringPvPKc">
|
||
<span id="_CPPv322lammps_commands_stringPvPKc"></span><span id="_CPPv222lammps_commands_stringPvPKc"></span><span id="lammps_commands_string__voidP.cCP"></span><span class="target" id="library_8h_1a82b8d3fb9db7e0a834f6da0996e61d6b"></span><span class="kt"><span class="pre">void</span></span><span class="w"> </span><span class="sig-name descname"><span class="n"><span class="pre">lammps_commands_string</span></span></span><span class="sig-paren">(</span><span class="kt"><span class="pre">void</span></span><span class="w"> </span><span class="p"><span class="pre">*</span></span><span class="n sig-param"><span class="pre">handle</span></span>, <span class="k"><span class="pre">const</span></span><span class="w"> </span><span class="kt"><span class="pre">char</span></span><span class="w"> </span><span class="p"><span class="pre">*</span></span><span class="n sig-param"><span class="pre">str</span></span><span class="sig-paren">)</span><a class="headerlink" href="#_CPPv422lammps_commands_stringPvPKc" title="Link to this definition"></a><br /></dt>
|
||
<dd><p>Process a block of LAMMPS input commands from a single string.</p>
|
||
<p><p>This function processes a multi-line string similar to a block of
|
||
commands from a file. The string may have multiple lines (separated by
|
||
newline characters) and also single commands may be distributed over
|
||
multiple lines with continuation characters (’&’). Those lines are
|
||
combined by removing the ‘&’ and the following newline character. After
|
||
this processing the string is handed to LAMMPS for parsing and
|
||
executing.</p>
|
||
<div class="versionadded">
|
||
<p><span class="versionmodified added">Added in version 21Nov2023: </span>The command is now able to process long strings with triple quotes and
|
||
loops using <a class="reference internal" href="jump.html"><span class="doc">jump SELF <label></span></a>.</p>
|
||
</div>
|
||
</p>
|
||
<dl class="field-list simple">
|
||
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
|
||
<dd class="field-odd"><ul class="simple">
|
||
<li><p><strong>handle</strong> – pointer to a previously created LAMMPS instance </p></li>
|
||
<li><p><strong>str</strong> – string with block of LAMMPS input commands </p></li>
|
||
</ul>
|
||
</dd>
|
||
</dl>
|
||
</dd></dl>
|
||
|
||
</section>
|
||
|
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|
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