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<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A>
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<H3>write_restart command
</H3>
<P><B>Syntax:</B>
</P>
<PRE>write_restart file keyword value ...
</PRE>
<UL><LI>file = name of file to write restart information to
<LI>zero or more keyword/value pairs may be appended
<LI>keyword = <I>fileper</I> or <I>nfile</I>
<PRE> <I>fileper</I> arg = Np
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<li>write_restart command</li>
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<a href="Section_commands.html#comm">Commands</a>
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<div class="section" id="write-restart-command">
<span id="index-0"></span><h1>write_restart command<a class="headerlink" href="#write-restart-command" title="Permalink to this headline"></a></h1>
<div class="section" id="syntax">
<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline"></a></h2>
<div class="highlight-python"><div class="highlight"><pre>write_restart file keyword value ...
</pre></div>
</div>
<ul class="simple">
<li>file = name of file to write restart information to</li>
<li>zero or more keyword/value pairs may be appended</li>
<li>keyword = <em>fileper</em> or <em>nfile</em></li>
</ul>
<pre class="literal-block">
<em>fileper</em> arg = Np
Np = write one file for every this many processors
<I>nfile</I> arg = Nf
Nf = write this many files, one from each of Nf processors
</PRE>
</UL>
<P><B>Examples:</B>
</P>
<PRE>write_restart restart.equil
<em>nfile</em> arg = Nf
Nf = write this many files, one from each of Nf processors
</pre>
</div>
<div class="section" id="examples">
<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline"></a></h2>
<div class="highlight-python"><div class="highlight"><pre>write_restart restart.equil
write_restart restart.equil.mpiio
write_restart poly.%.* nfile 10
</PRE>
<P><B>Description:</B>
</P>
<P>Write a binary restart file of the current state of the simulation.
</P>
<P>During a long simulation, the <A HREF = "restart.html">restart</A> command is
write_restart poly.%.* nfile 10
</pre></div>
</div>
</div>
<div class="section" id="description">
<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline"></a></h2>
<p>Write a binary restart file of the current state of the simulation.</p>
<p>During a long simulation, the <a class="reference internal" href="restart.html"><em>restart</em></a> command is
typically used to output restart files periodically. The
write_restart command is useful after a minimization or whenever you
wish to write out a single current restart file.
</P>
<P>Similar to <A HREF = "dump.html">dump</A> files, the restart filename can contain
two wild-card characters. If a "*" appears in the filename, it is
replaced with the current timestep value. If a "%" character appears
wish to write out a single current restart file.</p>
<p>Similar to <a class="reference internal" href="dump.html"><em>dump</em></a> files, the restart filename can contain
two wild-card characters. If a &#8220;*&#8221; appears in the filename, it is
replaced with the current timestep value. If a &#8220;%&#8221; character appears
in the filename, then one file is written by each processor and the
"%" character is replaced with the processor ID from 0 to P-1. An
additional file with the "%" replaced by "base" is also written, which
&#8220;%&#8221; character is replaced with the processor ID from 0 to P-1. An
additional file with the &#8220;%&#8221; replaced by &#8220;base&#8221; is also written, which
contains global information. For example, the files written for
filename restart.% would be restart.base, restart.0, restart.1, ...
restart.P-1. This creates smaller files and can be a fast mode of
output and subsequent input on parallel machines that support parallel
I/O. The optional <I>fileper</I> and <I>nfile</I> keywords discussed below can
alter the number of files written.
</P>
<P>The restart file can also be written in parallel as one large binary
I/O. The optional <em>fileper</em> and <em>nfile</em> keywords discussed below can
alter the number of files written.</p>
<p>The restart file can also be written in parallel as one large binary
file via the MPI-IO library, which is part of the MPI standard for
versions 2.0 and above. Using MPI-IO requires two steps. First,
build LAMMPS with its MPIIO package installed, e.g.
</P>
<PRE>make yes-mpiio # installs the MPIIO package
make g++ # build LAMMPS for your platform
</PRE>
<P>Second, use a restart filename which contains ".mpiio". Note that it
does not have to end in ".mpiio", just contain those characters.
build LAMMPS with its MPIIO package installed, e.g.</p>
<div class="highlight-python"><div class="highlight"><pre>make yes-mpiio # installs the MPIIO package
make g++ # build LAMMPS for your platform
</pre></div>
</div>
<p>Second, use a restart filename which contains &#8221;.mpiio&#8221;. Note that it
does not have to end in &#8221;.mpiio&#8221;, just contain those characters.
Unlike MPI-IO dump files, a particular restart file must be both
written and read using MPI-IO.
</P>
<P>Restart files can be read by a <A HREF = "read_restart.html">read_restart</A>
written and read using MPI-IO.</p>
<p>Restart files can be read by a <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
command to restart a simulation from a particular state. Because the
file is binary (to enable exact restarts), it may not be readable on
another machine. In this case, you can use the <A HREF = "Section_start.html#start_7">-r command-line
switch</A> to convert a restart file to a data
file.
</P>
<P>IMPORTANT NOTE: Although the purpose of restart files is to enable
another machine. In this case, you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-r command-line switch</span></a> to convert a restart file to a data
file.</p>
<div class="admonition warning">
<p class="first admonition-title">Warning</p>
<p class="last">Although the purpose of restart files is to enable
restarting a simulation from where it left off, not all information
about a simulation is stored in the file. For example, the list of
fixes that were specified during the initial run is not stored, which
@ -85,46 +198,104 @@ Even when restart information is stored in the file, as it is for some
fixes, commands may need to be re-specified in the new input script,
in order to re-use that information. Details are usually given in
the documentation of the respective command. Also, see the
<A HREF = "read_restart.html">read_restart</A> command for general information
about what is stored in a restart file.
</P>
<HR>
<P>The optional <I>nfile</I> or <I>fileper</I> keywords can be used in conjunction
with the "%" wildcard character in the specified restart file name.
As explained above, the "%" character causes the restart file to be
<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command for general information
about what is stored in a restart file.</p>
</div>
<hr class="docutils" />
<p>The optional <em>nfile</em> or <em>fileper</em> keywords can be used in conjunction
with the &#8220;%&#8221; wildcard character in the specified restart file name.
As explained above, the &#8220;%&#8221; character causes the restart file to be
written in pieces, one piece for each of P processors. By default P =
the number of processors the simulation is running on. The <I>nfile</I> or
<I>fileper</I> keyword can be used to set P to a smaller value, which can
be more efficient when running on a large number of processors.
</P>
<P>The <I>nfile</I> keyword sets P to the specified Nf value. For example, if
the number of processors the simulation is running on. The <em>nfile</em> or
<em>fileper</em> keyword can be used to set P to a smaller value, which can
be more efficient when running on a large number of processors.</p>
<p>The <em>nfile</em> keyword sets P to the specified Nf value. For example, if
Nf = 4, and the simulation is running on 100 processors, 4 files will
be written, by processors 0,25,50,75. Each will collect information
from itself and the next 24 processors and write it to a restart file.
</P>
<P>For the <I>fileper</I> keyword, the specified value of Np means write one
from itself and the next 24 processors and write it to a restart file.</p>
<p>For the <em>fileper</em> keyword, the specified value of Np means write one
file for every Np processors. For example, if Np = 4, every 4th
processor (0,4,8,12,etc) will collect information from itself and the
next 3 processors and write it to a restart file.
</P>
<HR>
<P><B>Restrictions:</B>
</P>
<P>This command requires inter-processor communication to migrate atoms
next 3 processors and write it to a restart file.</p>
</div>
<hr class="docutils" />
<div class="section" id="restrictions">
<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline"></a></h2>
<p>This command requires inter-processor communication to migrate atoms
before the restart file is written. This means that your system must
be ready to perform a simulation before using this command (force
fields setup, atom masses initialized, etc).
</P>
<P>To write and read restart files in parallel with MPI-IO, the MPIIO
package must be installed.
</P>
<P><B>Related commands:</B>
</P>
<P><A HREF = "restart.html">restart</A>, <A HREF = "read_restart.html">read_restart</A>,
<A HREF = "write_data.html">write_data</A>
</P>
<P><B>Default:</B> none
</P>
</HTML>
fields setup, atom masses initialized, etc).</p>
<p>To write and read restart files in parallel with MPI-IO, the MPIIO
package must be installed.</p>
</div>
<div class="section" id="related-commands">
<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline"></a></h2>
<p><a class="reference internal" href="restart.html"><em>restart</em></a>, <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>,
<a class="reference internal" href="write_data.html"><em>write_data</em></a></p>
<p><strong>Default:</strong> none</p>
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