git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15372 f3b2605a-c512-4ea7-a41b-209d697bcdaa

doc/html/_sources/fix_nh.txt

@@ -76,7 +76,9 @@ Syntax
      *flip* value = *yes* or *no* = allow or disallow box flips when it becomes highly skewed
      *fixedpoint* values = x y z
        x,y,z = perform barostat dilation/contraction around this point (distance units)
-     *update* value = *dipole* update dipole orientation (only for sphere variants)
+     *update* value = *dipole* or *dipole/dlm*
+       dipole = update dipole orientation (only for sphere variants) 
+       dipole/dlm = use DLM integrator to update dipole orientation (only for sphere variants)
 
 
 
@@ -376,6 +378,13 @@ during the time integration.  This option should be used for models
 where a dipole moment is assigned to finite-size particles,
 e.g. spheroids via use of the :doc:`atom_style hybrid sphere dipole <atom_style>` command.
 
+The default dipole orientation integrator can be changed the
+Dullweber-Leimkuhler-McLachlan integration scheme
+:ref:`(Dullweber) <nh-Dullweber>` when using *update* with the value
+*dipole/dlm*\ . This integrator is symplectic and time-reversible,
+giving better energy conservation and allows slightly longer timesteps
+at only a small additional computational cost.
+
 
 ----------
 
@@ -479,7 +488,7 @@ thermal degrees of freedom, and the bias is added back in.
 ----------
 
 
-These fixes can be used with either the *verlet* or *respa* 
+These fixes can be used with either the *verlet* or *respa*
 :doc:`integrators <run_style>`. When using one of the barostat fixes
 with *respa*\ , LAMMPS uses an integrator constructed
 according to the following factorization of the Liouville propagator
@@ -505,7 +514,7 @@ of the underlying non-Hamiltonian equations of motion.
    up to machine precision under NVT dynamics. Under NPT dynamics,
    for a system with zero initial total linear momentum, the total
    momentum fluctuates close to zero. It may occasionally undergo brief
-   excursions to non-negligible values, before returning close to zero. 
+   excursions to non-negligible values, before returning close to zero.
    Over long simulations, this has the effect of causing the center-of-mass
    to undergo a slow random walk. This can be mitigated by resetting
    the momentum at infrequent intervals using the
@@ -517,7 +526,7 @@ of the underlying non-Hamiltonian equations of motion.
    up to machine precision under NVT dynamics. Under NPT dynamics,
    for a system with zero initial total linear momentum, the total
    momentum fluctuates close to zero. It may occasionally undergo brief
-   excursions to non-negligible values, before returning close to zero. 
+   excursions to non-negligible values, before returning close to zero.
    Over long simulations, this has the effect of causing the center-of-mass
    to undergo a slow random walk. This can be mitigated by resetting
    the momentum at infrequent intervals using the
@@ -685,7 +694,7 @@ Default
 
 The keyword defaults are tchain = 3, pchain = 3, mtk = yes, tloop =
 ploop = 1, nreset = 0, drag = 0.0, dilate = all, couple = none,
-scaleyz = scalexz = scalexy = yes if periodic in 2nd dimension and 
+scaleyz = scalexz = scalexy = yes if periodic in 2nd dimension and
 not coupled to barostat, otherwise no.
 
 
@@ -717,6 +726,13 @@ Martyna, J Phys A: Math Gen, 39, 5629 (2006).
 
 **(Shinoda)** Shinoda, Shiga, and Mikami, Phys Rev B, 69, 134103 (2004).
 
+.. _nh-Dullweber:
+
+
+
+**(Dullweber)** Dullweber, Leimkuhler and McLachlan, J Chem Phys, 107,
+5840 (1997).
+
 
 .. _lws: http://lammps.sandia.gov
 .. _ld: Manual.html

doc/html/_sources/fix_nve_sphere.txt

@@ -16,11 +16,12 @@ Syntax
 * ID, group-ID are documented in :doc:`fix <fix>` command
 * nve/sphere = style name of this fix command
 * zero or more keyword/value pairs may be appended
-* keyword = *update*
 .. parsed-literal::
 
-     *update* value = *dipole*
+   keyword = *update*
+     *update* value = *dipole* or *dipole/dlm*
        dipole = update orientation of dipole moment during integration
+       dipole/dlm = use DLM integrator to update dipole orientation
 
 
 
@@ -31,6 +32,7 @@ Examples
 
    fix 1 all nve/sphere
    fix 1 all nve/sphere update dipole
+   fix 1 all nve/sphere update dipole/dlm
 
 Description
 """""""""""
@@ -49,6 +51,13 @@ during the time integration.  This option should be used for models
 where a dipole moment is assigned to finite-size particles,
 e.g. spheroids via use of the :doc:`atom_style hybrid sphere dipole <atom_style>` command.
 
+The default dipole orientation integrator can be changed the
+Dullweber-Leimkuhler-McLachlan integration scheme
+:ref:`(Dullweber) <nh-Dullweber>` when using *update* with the value
+*dipole/dlm*\ . This integrator is symplectic and time-reversible,
+giving better energy conservation and allows slightly longer timesteps
+at only a small additional computational cost.
+
 
 ----------
 
@@ -106,6 +115,17 @@ Related commands
 **Default:** none
 
 
+----------
+
+
+.. _nve-Dullweber:
+
+
+
+**(Dullweber)** Dullweber, Leimkuhler and McLachlan, J Chem Phys, 107,
+5840 (1997).
+
+
 .. _lws: http://lammps.sandia.gov
 .. _ld: Manual.html
 .. _lc: Section_commands.html#comm

doc/html/fix_nh.html

@@ -198,7 +198,9 @@ keyword = <em>temp</em> or <em>iso</em> or <em>aniso</em> or <em>tri</em> or <em
   <em>flip</em> value = <em>yes</em> or <em>no</em> = allow or disallow box flips when it becomes highly skewed
   <em>fixedpoint</em> values = x y z
     x,y,z = perform barostat dilation/contraction around this point (distance units)
-  <em>update</em> value = <em>dipole</em> update dipole orientation (only for sphere variants)
+  <em>update</em> value = <em>dipole</em> or <em>dipole/dlm</em>
+    dipole = update dipole orientation (only for sphere variants)
+    dipole/dlm = use DLM integrator to update dipole orientation (only for sphere variants)
 </pre>
 </div>
 <div class="section" id="examples">
@@ -451,6 +453,12 @@ orientation of the dipole moment of each particle is also updated
 during the time integration.  This option should be used for models
 where a dipole moment is assigned to finite-size particles,
 e.g. spheroids via use of the <a class="reference internal" href="atom_style.html"><span class="doc">atom_style hybrid sphere dipole</span></a> command.</p>
+<p>The default dipole orientation integrator can be changed the
+Dullweber-Leimkuhler-McLachlan integration scheme
+<a class="reference internal" href="#nh-dullweber"><span class="std std-ref">(Dullweber)</span></a> when using <em>update</em> with the value
+<em>dipole/dlm</em>. This integrator is symplectic and time-reversible,
+giving better energy conservation and allows slightly longer timesteps
+at only a small additional computational cost.</p>
 <hr class="docutils" />
 <div class="admonition note">
 <p class="first admonition-title">Note</p>
@@ -715,6 +723,8 @@ not coupled to barostat, otherwise no.</p>
 <p id="nh-tuckerman"><strong>(Tuckerman)</strong> Tuckerman, Alejandre, Lopez-Rendon, Jochim, and
 Martyna, J Phys A: Math Gen, 39, 5629 (2006).</p>
 <p id="nh-shinoda"><strong>(Shinoda)</strong> Shinoda, Shiga, and Mikami, Phys Rev B, 69, 134103 (2004).</p>
+<p id="nh-dullweber"><strong>(Dullweber)</strong> Dullweber, Leimkuhler and McLachlan, J Chem Phys, 107,
+5840 (1997).</p>
 </div>
 </div>
 

doc/html/fix_nve_sphere.html

@@ -138,17 +138,19 @@
 <li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><span class="doc">fix</span></a> command</li>
 <li>nve/sphere = style name of this fix command</li>
 <li>zero or more keyword/value pairs may be appended</li>
-<li>keyword = <em>update</em></li>
 </ul>
 <pre class="literal-block">
-<em>update</em> value = <em>dipole</em>
-  dipole = update orientation of dipole moment during integration
+keyword = <em>update</em>
+  <em>update</em> value = <em>dipole</em> or <em>dipole/dlm</em>
+    dipole = update orientation of dipole moment during integration
+    dipole/dlm = use DLM integrator to update dipole orientation
 </pre>
 </div>
 <div class="section" id="examples">
 <h2>Examples</h2>
 <div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">fix</span> <span class="mi">1</span> <span class="nb">all</span> <span class="n">nve</span><span class="o">/</span><span class="n">sphere</span>
 <span class="n">fix</span> <span class="mi">1</span> <span class="nb">all</span> <span class="n">nve</span><span class="o">/</span><span class="n">sphere</span> <span class="n">update</span> <span class="n">dipole</span>
+<span class="n">fix</span> <span class="mi">1</span> <span class="nb">all</span> <span class="n">nve</span><span class="o">/</span><span class="n">sphere</span> <span class="n">update</span> <span class="n">dipole</span><span class="o">/</span><span class="n">dlm</span>
 </pre></div>
 </div>
 </div>
@@ -165,6 +167,12 @@ orientation of the dipole moment of each particle is also updated
 during the time integration.  This option should be used for models
 where a dipole moment is assigned to finite-size particles,
 e.g. spheroids via use of the <a class="reference internal" href="atom_style.html"><span class="doc">atom_style hybrid sphere dipole</span></a> command.</p>
+<p>The default dipole orientation integrator can be changed the
+Dullweber-Leimkuhler-McLachlan integration scheme
+<a class="reference internal" href="fix_nh.html#nh-dullweber"><span class="std std-ref">(Dullweber)</span></a> when using <em>update</em> with the value
+<em>dipole/dlm</em>. This integrator is symplectic and time-reversible,
+giving better energy conservation and allows slightly longer timesteps
+at only a small additional computational cost.</p>
 <hr class="docutils" />
 <p>Styles with a <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
@@ -205,6 +213,9 @@ be point particles.</p>
 <h2>Related commands</h2>
 <p><a class="reference internal" href="fix_nve.html"><span class="doc">fix nve</span></a>, <a class="reference internal" href="fix_nve_asphere.html"><span class="doc">fix nve/asphere</span></a></p>
 <p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="nve-dullweber"><strong>(Dullweber)</strong> Dullweber, Leimkuhler and McLachlan, J Chem Phys, 107,
+5840 (1997).</p>
 </div>
 </div>