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<div class="section" id="fix-msst-command">
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<span id="index-0"></span><h1>fix msst command<a class="headerlink" href="#fix-msst-command" title="Permalink to this headline">¶</a></h1>
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<div class="section" id="syntax">
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<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
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<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID msst dir shockvel keyword value ...
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</pre></div>
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</div>
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<ul class="simple">
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<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
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<li>msst = style name of this fix</li>
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<li>dir = <em>x</em> or <em>y</em> or <em>z</em></li>
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<li>shockvel = shock velocity (strictly positive, distance/time units)</li>
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<li>zero or more keyword value pairs may be appended</li>
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<li>keyword = <em>q</em> or <em>mu</em> or <em>p0</em> or <em>v0</em> or <em>e0</em> or <em>tscale</em></li>
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</ul>
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<pre class="literal-block">
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<em>q</em> value = cell mass-like parameter (mass^2/distance^4 units)
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<em>mu</em> value = artificial viscosity (mass/length/time units)
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<em>p0</em> value = initial pressure in the shock equations (pressure units)
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<em>v0</em> value = initial simulation cell volume in the shock equations (distance^3 units)
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<em>e0</em> value = initial total energy (energy units)
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<em>tscale</em> value = reduction in initial temperature (unitless fraction between 0.0 and 1.0)
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</pre>
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</div>
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<div class="section" id="examples">
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<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
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<div class="highlight-python"><div class="highlight"><pre>fix 1 all msst y 100.0 q 1.0e5 mu 1.0e5
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fix 2 all msst z 50.0 q 1.0e4 mu 1.0e4 v0 4.3419e+03 p0 3.7797e+03 e0 -9.72360e+02 tscale 0.01
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</pre></div>
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</div>
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</div>
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<div class="section" id="description">
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<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
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<p>This command performs the Multi-Scale Shock Technique (MSST)
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<HR>
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<H3> fix msst command
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</H3>
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<P><B>Syntax:</B>
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</P>
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<PRE>fix ID group-ID msst dir shockvel keyword value ...
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</PRE>
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<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
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<LI>msst = style name of this fix
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<LI>dir = <I>x</I> or <I>y</I> or <I>z</I>
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<LI>shockvel = shock velocity (strictly positive, distance/time units)
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<LI>zero or more keyword value pairs may be appended
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<LI>keyword = <I>q</I> or <I>mu</I> or <I>p0</I> or <I>v0</I> or <I>e0</I> or <I>tscale</I>
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<PRE> <I>q</I> value = cell mass-like parameter (mass^2/distance^4 units)
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<I>mu</I> value = artificial viscosity (mass/length/time units)
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<I>p0</I> value = initial pressure in the shock equations (pressure units)
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<I>v0</I> value = initial simulation cell volume in the shock equations (distance^3 units)
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<I>e0</I> value = initial total energy (energy units)
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<I>tscale</I> value = reduction in initial temperature (unitless fraction between 0.0 and 1.0)
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</PRE>
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</UL>
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<P><B>Examples:</B>
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</P>
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<PRE>fix 1 all msst y 100.0 q 1.0e5 mu 1.0e5
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fix 2 all msst z 50.0 q 1.0e4 mu 1.0e4 v0 4.3419e+03 p0 3.7797e+03 e0 -9.72360e+02 tscale 0.01
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</PRE>
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<P><B>Description:</B>
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</P>
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<P>This command performs the Multi-Scale Shock Technique (MSST)
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integration to update positions and velocities each timestep to mimic
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a compressive shock wave passing over the system. See <a class="reference internal" href="#reed"><span>(Reed)</span></a>
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a compressive shock wave passing over the system. See <A HREF = "#Reed">(Reed)</A>
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for a detailed description of this method. The MSST varies the cell
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volume and temperature in such a way as to restrain the system to the
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shock Hugoniot and the Rayleigh line. These restraints correspond to
|
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the macroscopic conservation laws dictated by a shock
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front. <em>shockvel</em> determines the steady shock velocity that will be
|
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simulated.</p>
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<p>To perform a simulation, choose a value of <em>q</em> that provides volume
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front. <I>shockvel</I> determines the steady shock velocity that will be
|
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simulated.
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</P>
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<P>To perform a simulation, choose a value of <I>q</I> that provides volume
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compression on the timescale of 100 fs to 1 ps. If the volume is not
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compressing, either the shock speed is chosen to be below the material
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sound speed or <em>p0</em> has been chosen inaccurately. Volume compression
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at the start can be sped up by using a non-zero value of <em>tscale</em>. Use
|
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the smallest value of <em>tscale</em> that results in compression.</p>
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<p>Under some special high-symmetry conditions, the pressure (volume)
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sound speed or <I>p0</I> has been chosen inaccurately. Volume compression
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at the start can be sped up by using a non-zero value of <I>tscale</I>. Use
|
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the smallest value of <I>tscale</I> that results in compression.
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</P>
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<P>Under some special high-symmetry conditions, the pressure (volume)
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and/or temperature of the system may oscillate for many cycles even
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with an appropriate choice of mass-like parameter <em>q</em>. Such
|
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with an appropriate choice of mass-like parameter <I>q</I>. Such
|
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oscillations have physical significance in some cases. The optional
|
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<em>mu</em> keyword adds an artificial viscosity that helps break the system
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<I>mu</I> keyword adds an artificial viscosity that helps break the system
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symmetry to equilibrate to the shock Hugoniot and Rayleigh line more
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rapidly in such cases.</p>
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<p><em>tscale</em> is a factor between 0 and 1 that determines what fraction of
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rapidly in such cases.
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</P>
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<P><I>tscale</I> is a factor between 0 and 1 that determines what fraction of
|
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thermal kinetic energy is converted to compressive strain kinetic
|
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energy at the start of the simulation. Setting this parameter to a
|
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non-zero value may assist in compression at the start of simulations
|
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where it is slow to occur.</p>
|
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<p>If keywords <em>e0</em>, <em>p0</em>,or <em>v0</em> are not supplied, these quantities will
|
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where it is slow to occur.
|
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</P>
|
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<P>If keywords <I>e0</I>, <I>p0</I>,or <I>v0</I> are not supplied, these quantities will
|
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be calculated on the first step, after the energy specified by
|
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<em>tscale</em> is removed. The value of <em>e0</em> is not used in the dynamical
|
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equations, but is used in calculating the deviation from the Hugoniot.</p>
|
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<p>Values of shockvel less than a critical value determined by the
|
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<I>tscale</I> is removed. The value of <I>e0</I> is not used in the dynamical
|
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equations, but is used in calculating the deviation from the Hugoniot.
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</P>
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<P>Values of shockvel less than a critical value determined by the
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material response will not have compressive solutions. This will be
|
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reflected in lack of significant change of the volume in the MSST.</p>
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<p>For all pressure styles, the simulation box stays orthogonal in shape.
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reflected in lack of significant change of the volume in the MSST.
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</P>
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<P>For all pressure styles, the simulation box stays orthogonal in shape.
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Parrinello-Rahman boundary conditions (tilted box) are supported by
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LAMMPS, but are not implemented for MSST.</p>
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<p>This fix computes a temperature and pressure each timestep. To do
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this, the fix creates its own computes of style “temp” and “pressure”,
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as if these commands had been issued:</p>
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<div class="highlight-python"><div class="highlight"><pre>compute fix-ID_temp group-ID temp
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compute fix-ID_press group-ID pressure fix-ID_temp
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</pre></div>
|
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</div>
|
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<p>See the <a class="reference internal" href="compute_temp.html"><em>compute temp</em></a> and <a class="reference internal" href="compute_pressure.html"><em>compute pressure</em></a> commands for details. Note that the
|
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IDs of the new computes are the fix-ID + underscore + “temp” or fix_ID
|
||||
+ underscore + “press”. The group for the new computes is “all”.</p>
|
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</div>
|
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<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
|
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<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
|
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<p>This fix writes the state of all internal variables to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>. See the <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command
|
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LAMMPS, but are not implemented for MSST.
|
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</P>
|
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<P>This fix computes a temperature and pressure each timestep. To do
|
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this, the fix creates its own computes of style "temp" and "pressure",
|
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as if these commands had been issued:
|
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</P>
|
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<PRE>compute fix-ID_temp group-ID temp
|
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compute fix-ID_press group-ID pressure fix-ID_temp
|
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</PRE>
|
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<P>See the <A HREF = "compute_temp.html">compute temp</A> and <A HREF = "compute_pressure.html">compute
|
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pressure</A> commands for details. Note that the
|
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IDs of the new computes are the fix-ID + underscore + "temp" or fix_ID
|
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+ underscore + "press". The group for the new computes is "all".
|
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</P>
|
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<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
|
||||
</P>
|
||||
<P>This fix writes the state of all internal variables to <A HREF = "restart.html">binary restart
|
||||
files</A>. See the <A HREF = "read_restart.html">read_restart</A> command
|
||||
for info on how to re-specify a fix in an input script that reads a
|
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restart file, so that the operation of the fix continues in an
|
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uninterrupted fashion.</p>
|
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<p>The progress of the MSST can be monitored by printing the global
|
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scalar and global vector quantities computed by the fix.</p>
|
||||
<p>The scalar is the cumulative energy change due to the fix. This is
|
||||
uninterrupted fashion.
|
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</P>
|
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<P>The progress of the MSST can be monitored by printing the global
|
||||
scalar and global vector quantities computed by the fix.
|
||||
</P>
|
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<P>The scalar is the cumulative energy change due to the fix. This is
|
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also the energy added to the potential energy by the
|
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<a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> command. With this command, the
|
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thermo keyword <em>etotal</em> prints the conserved quantity of the MSST
|
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<A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> command. With this command, the
|
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thermo keyword <I>etotal</I> prints the conserved quantity of the MSST
|
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dynamic equations. This can be used to test if the MD timestep is
|
||||
sufficiently small for accurate integration of the dynamic
|
||||
equations. See also <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command.</p>
|
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<p>The global vector contains four values in this order:</p>
|
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<p>[<em>dhugoniot</em>, <em>drayleigh</em>, <em>lagrangian_speed</em>, <em>lagrangian_position</em>]</p>
|
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<ol class="arabic simple">
|
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<li><em>dhugoniot</em> is the departure from the Hugoniot (temperature units).</li>
|
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<li><em>drayleigh</em> is the departure from the Rayleigh line (pressure units).</li>
|
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<li><em>lagrangian_speed</em> is the laboratory-frame Lagrangian speed (particle velocity) of the computational cell (velocity units).</li>
|
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<li><em>lagrangian_position</em> is the computational cell position in the reference frame moving at the shock speed. This is usually a good estimate of distance of the computational cell behind the shock front.</li>
|
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</ol>
|
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<p>To print these quantities to the log file with descriptive column
|
||||
headers, the following LAMMPS commands are suggested:</p>
|
||||
<div class="highlight-python"><div class="highlight"><pre>fix msst all msst z
|
||||
equations. See also <A HREF = "thermo_style.html">thermo_style</A> command.
|
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</P>
|
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<P>The global vector contains four values in this order:
|
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</P>
|
||||
<P>[<I>dhugoniot</I>, <I>drayleigh</I>, <I>lagrangian_speed</I>, <I>lagrangian_position</I>]
|
||||
</P>
|
||||
<OL><LI><I>dhugoniot</I> is the departure from the Hugoniot (temperature units).
|
||||
<LI><I>drayleigh</I> is the departure from the Rayleigh line (pressure units).
|
||||
<LI><I>lagrangian_speed</I> is the laboratory-frame Lagrangian speed (particle velocity) of the computational cell (velocity units).
|
||||
<LI><I>lagrangian_position</I> is the computational cell position in the reference frame moving at the shock speed. This is usually a good estimate of distance of the computational cell behind the shock front.
|
||||
</OL>
|
||||
<P>To print these quantities to the log file with descriptive column
|
||||
headers, the following LAMMPS commands are suggested:
|
||||
</P>
|
||||
<PRE>fix msst all msst z
|
||||
fix_modify msst energy yes
|
||||
variable dhug equal f_msst[1]
|
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variable dray equal f_msst[2]
|
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variable lgr_vel equal f_msst[3]
|
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variable lgr_pos equal f_msst[4]
|
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thermo_style custom step temp ke pe lz pzz etotal v_dhug v_dray v_lgr_vel v_lgr_pos f_msst
|
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</pre></div>
|
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</div>
|
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<p>These fixes compute a global scalar and a global vector of 4
|
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quantities, which can be accessed by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>. The scalar values calculated
|
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by this fix are “extensive”; the vector values are “intensive”.</p>
|
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</div>
|
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<div class="section" id="restrictions">
|
||||
<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
|
||||
<p>This fix style is part of the SHOCK package. It is only enabled if
|
||||
LAMMPS was built with that package. See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
|
||||
<p>All cell dimensions must be periodic. This fix can not be used with a
|
||||
thermo_style custom step temp ke pe lz pzz etotal v_dhug v_dray v_lgr_vel v_lgr_pos f_msst
|
||||
</PRE>
|
||||
<P>These fixes compute a global scalar and a global vector of 4
|
||||
quantities, which can be accessed by various <A HREF = "Section_howto.html#howto_15">output
|
||||
commands</A>. The scalar values calculated
|
||||
by this fix are "extensive"; the vector values are "intensive".
|
||||
</P>
|
||||
<P><B>Restrictions:</B>
|
||||
</P>
|
||||
<P>This fix style is part of the SHOCK package. It is only enabled if
|
||||
LAMMPS was built with that package. See the <A HREF = "Section_start.html#start_3">Making
|
||||
LAMMPS</A> section for more info.
|
||||
</P>
|
||||
<P>All cell dimensions must be periodic. This fix can not be used with a
|
||||
triclinic cell. The MSST fix has been tested only for the group-ID
|
||||
all.</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="fix_nphug.html"><em>fix nphug</em></a>, <a class="reference internal" href="fix_deform.html"><em>fix deform</em></a></p>
|
||||
</div>
|
||||
<div class="section" id="default">
|
||||
<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
|
||||
<p>The keyword defaults are q = 10, mu = 0, tscale = 0.01. p0, v0, and e0
|
||||
are calculated on the first step.</p>
|
||||
<hr class="docutils" />
|
||||
<p id="reed"><strong>(Reed)</strong> Reed, Fried, and Joannopoulos, Phys. Rev. Lett., 90, 235503 (2003).</p>
|
||||
</div>
|
||||
</div>
|
||||
all.
|
||||
</P>
|
||||
<P><B>Related commands:</B>
|
||||
</P>
|
||||
<P><A HREF = "fix_nphug.html">fix nphug</A>, <A HREF = "fix_deform.html">fix deform</A>
|
||||
</P>
|
||||
<P><B>Default:</B>
|
||||
</P>
|
||||
<P>The keyword defaults are q = 10, mu = 0, tscale = 0.01. p0, v0, and e0
|
||||
are calculated on the first step.
|
||||
</P>
|
||||
<HR>
|
||||
|
||||
<A NAME = "Reed"></A>
|
||||
|
||||
</div>
|
||||
</div>
|
||||
<footer>
|
||||
|
||||
|
||||
<hr/>
|
||||
|
||||
<div role="contentinfo">
|
||||
<p>
|
||||
© Copyright .
|
||||
</p>
|
||||
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|
||||
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||||
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||||
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|
||||
|
||||
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|
||||
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|
||||
|
||||
</section>
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||||
|
||||
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|
||||
|
||||
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||||
|
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|
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|
||||
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|
||||
<P><B>(Reed)</B> Reed, Fried, and Joannopoulos, Phys. Rev. Lett., 90, 235503 (2003).
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|
||||
Reference in New Issue
Block a user