mirror of https://github.com/lammps/lammps.git
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14972 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
parent
410c743f77
commit
69ffae65d0
|
@ -335,7 +335,7 @@ commands need only be used if a non-default value is desired.</p>
|
||||||
</ol>
|
</ol>
|
||||||
<p>Set parameters that need to be defined before atoms are created or
|
<p>Set parameters that need to be defined before atoms are created or
|
||||||
read-in from a file.</p>
|
read-in from a file.</p>
|
||||||
<p>The relevant commands are <span class="xref doc">units</span>,
|
<p>The relevant commands are <a class="reference internal" href="units.html"><span class="doc">units</span></a>,
|
||||||
<a class="reference internal" href="dimension.html"><span class="doc">dimension</span></a>, <a class="reference internal" href="newton.html"><span class="doc">newton</span></a>,
|
<a class="reference internal" href="dimension.html"><span class="doc">dimension</span></a>, <a class="reference internal" href="newton.html"><span class="doc">newton</span></a>,
|
||||||
<a class="reference internal" href="processors.html"><span class="doc">processors</span></a>, <a class="reference internal" href="boundary.html"><span class="doc">boundary</span></a>,
|
<a class="reference internal" href="processors.html"><span class="doc">processors</span></a>, <a class="reference internal" href="boundary.html"><span class="doc">boundary</span></a>,
|
||||||
<a class="reference internal" href="atom_style.html"><span class="doc">atom_style</span></a>, <a class="reference internal" href="atom_modify.html"><span class="doc">atom_modify</span></a>.</p>
|
<a class="reference internal" href="atom_style.html"><span class="doc">atom_style</span></a>, <a class="reference internal" href="atom_modify.html"><span class="doc">atom_modify</span></a>.</p>
|
||||||
|
@ -404,7 +404,7 @@ in the command’s documentation.</p>
|
||||||
<p>Initialization:</p>
|
<p>Initialization:</p>
|
||||||
<p><a class="reference internal" href="atom_modify.html"><span class="doc">atom_modify</span></a>, <a class="reference internal" href="atom_style.html"><span class="doc">atom_style</span></a>,
|
<p><a class="reference internal" href="atom_modify.html"><span class="doc">atom_modify</span></a>, <a class="reference internal" href="atom_style.html"><span class="doc">atom_style</span></a>,
|
||||||
<a class="reference internal" href="boundary.html"><span class="doc">boundary</span></a>, <a class="reference internal" href="dimension.html"><span class="doc">dimension</span></a>,
|
<a class="reference internal" href="boundary.html"><span class="doc">boundary</span></a>, <a class="reference internal" href="dimension.html"><span class="doc">dimension</span></a>,
|
||||||
<a class="reference internal" href="newton.html"><span class="doc">newton</span></a>, <a class="reference internal" href="processors.html"><span class="doc">processors</span></a>, <span class="xref doc">units</span></p>
|
<a class="reference internal" href="newton.html"><span class="doc">newton</span></a>, <a class="reference internal" href="processors.html"><span class="doc">processors</span></a>, <a class="reference internal" href="units.html"><span class="doc">units</span></a></p>
|
||||||
<p>Atom definition:</p>
|
<p>Atom definition:</p>
|
||||||
<p><a class="reference internal" href="create_atoms.html"><span class="doc">create_atoms</span></a>, <a class="reference internal" href="create_box.html"><span class="doc">create_box</span></a>,
|
<p><a class="reference internal" href="create_atoms.html"><span class="doc">create_atoms</span></a>, <a class="reference internal" href="create_box.html"><span class="doc">create_box</span></a>,
|
||||||
<a class="reference internal" href="lattice.html"><span class="doc">lattice</span></a>, <a class="reference internal" href="read_data.html"><span class="doc">read_data</span></a>,
|
<a class="reference internal" href="lattice.html"><span class="doc">lattice</span></a>, <a class="reference internal" href="read_data.html"><span class="doc">read_data</span></a>,
|
||||||
|
@ -575,7 +575,7 @@ in the command’s documentation.</p>
|
||||||
<td><a class="reference internal" href="undump.html"><span class="doc">undump</span></a></td>
|
<td><a class="reference internal" href="undump.html"><span class="doc">undump</span></a></td>
|
||||||
<td><a class="reference internal" href="unfix.html"><span class="doc">unfix</span></a></td>
|
<td><a class="reference internal" href="unfix.html"><span class="doc">unfix</span></a></td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-even"><td><span class="xref doc">units</span></td>
|
<tr class="row-even"><td><a class="reference internal" href="units.html"><span class="doc">units</span></a></td>
|
||||||
<td><a class="reference internal" href="variable.html"><span class="doc">variable</span></a></td>
|
<td><a class="reference internal" href="variable.html"><span class="doc">variable</span></a></td>
|
||||||
<td><a class="reference internal" href="velocity.html"><span class="doc">velocity</span></a></td>
|
<td><a class="reference internal" href="velocity.html"><span class="doc">velocity</span></a></td>
|
||||||
<td><a class="reference internal" href="write_coeff.html"><span class="doc">write_coeff</span></a></td>
|
<td><a class="reference internal" href="write_coeff.html"><span class="doc">write_coeff</span></a></td>
|
||||||
|
|
|
@ -363,8 +363,8 @@ commands like <a class="reference internal" href="pair_coeff.html"><span class="
|
||||||
<a class="reference internal" href="bond_coeff.html"><span class="doc">bond_coeff</span></a>. See <a class="reference internal" href="Section_tools.html"><span class="doc">Section_tools</span></a>
|
<a class="reference internal" href="bond_coeff.html"><span class="doc">bond_coeff</span></a>. See <a class="reference internal" href="Section_tools.html"><span class="doc">Section_tools</span></a>
|
||||||
for additional tools that can use CHARMM or AMBER to assign force
|
for additional tools that can use CHARMM or AMBER to assign force
|
||||||
field coefficients and convert their output into LAMMPS input.</p>
|
field coefficients and convert their output into LAMMPS input.</p>
|
||||||
<p>See <a class="reference internal" href="pair_charmm.html#mackerell"><span class="std std-ref">(MacKerell)</span></a> for a description of the CHARMM force
|
<p>See <a class="reference internal" href="special_bonds.html#mackerell"><span class="std std-ref">(MacKerell)</span></a> for a description of the CHARMM force
|
||||||
field. See <a class="reference internal" href="dihedral_charmm.html#cornell"><span class="std std-ref">(Cornell)</span></a> for a description of the AMBER force
|
field. See <a class="reference internal" href="special_bonds.html#cornell"><span class="std std-ref">(Cornell)</span></a> for a description of the AMBER force
|
||||||
field.</p>
|
field.</p>
|
||||||
<p>These style choices compute force field formulas that are consistent
|
<p>These style choices compute force field formulas that are consistent
|
||||||
with common options in CHARMM or AMBER. See each command’s
|
with common options in CHARMM or AMBER. See each command’s
|
||||||
|
@ -389,7 +389,7 @@ atoms involved in the bond, angle, or torsion terms. DREIDING has an
|
||||||
<a class="reference internal" href="pair_hbond_dreiding.html"><span class="doc">explicit hydrogen bond term</span></a> to describe
|
<a class="reference internal" href="pair_hbond_dreiding.html"><span class="doc">explicit hydrogen bond term</span></a> to describe
|
||||||
interactions involving a hydrogen atom on very electronegative atoms
|
interactions involving a hydrogen atom on very electronegative atoms
|
||||||
(N, O, F).</p>
|
(N, O, F).</p>
|
||||||
<p>See <a class="reference internal" href="pair_hbond_dreiding.html#mayo"><span class="std std-ref">(Mayo)</span></a> for a description of the DREIDING force field</p>
|
<p>See <a class="reference internal" href="special_bonds.html#mayo"><span class="std std-ref">(Mayo)</span></a> for a description of the DREIDING force field</p>
|
||||||
<p>These style choices compute force field formulas that are consistent
|
<p>These style choices compute force field formulas that are consistent
|
||||||
with the DREIDING force field. See each command’s
|
with the DREIDING force field. See each command’s
|
||||||
documentation for the formula it computes.</p>
|
documentation for the formula it computes.</p>
|
||||||
|
@ -587,7 +587,7 @@ computations between frozen atoms by using this command:</p>
|
||||||
<div class="section" id="tip3p-water-model">
|
<div class="section" id="tip3p-water-model">
|
||||||
<span id="howto-7"></span><h2>6.7. TIP3P water model</h2>
|
<span id="howto-7"></span><h2>6.7. TIP3P water model</h2>
|
||||||
<p>The TIP3P water model as implemented in CHARMM
|
<p>The TIP3P water model as implemented in CHARMM
|
||||||
<a class="reference internal" href="pair_charmm.html#mackerell"><span class="std std-ref">(MacKerell)</span></a> specifies a 3-site rigid water molecule with
|
<a class="reference internal" href="special_bonds.html#mackerell"><span class="std std-ref">(MacKerell)</span></a> specifies a 3-site rigid water molecule with
|
||||||
charges and Lennard-Jones parameters assigned to each of the 3 atoms.
|
charges and Lennard-Jones parameters assigned to each of the 3 atoms.
|
||||||
In LAMMPS the <a class="reference internal" href="fix_shake.html"><span class="doc">fix shake</span></a> command can be used to hold
|
In LAMMPS the <a class="reference internal" href="fix_shake.html"><span class="doc">fix shake</span></a> command can be used to hold
|
||||||
the two O-H bonds and the H-O-H angle rigid. A bond style of
|
the two O-H bonds and the H-O-H angle rigid. A bond style of
|
||||||
|
@ -766,7 +766,7 @@ the partial charge assignemnts change:</p>
|
||||||
<div class="line">H charge = 0.4238</div>
|
<div class="line">H charge = 0.4238</div>
|
||||||
<div class="line"><br /></div>
|
<div class="line"><br /></div>
|
||||||
</div>
|
</div>
|
||||||
<p>See the <a class="reference internal" href="#berendsen"><span class="std std-ref">(Berendsen)</span></a> reference for more details on both
|
<p>See the <a class="reference internal" href="fix_temp_berendsen.html#berendsen"><span class="std std-ref">(Berendsen)</span></a> reference for more details on both
|
||||||
the SPC and SPC/E models.</p>
|
the SPC and SPC/E models.</p>
|
||||||
<p>Wikipedia also has a nice article on <a class="reference external" href="http://en.wikipedia.org/wiki/Water_model">water models</a>.</p>
|
<p>Wikipedia also has a nice article on <a class="reference external" href="http://en.wikipedia.org/wiki/Water_model">water models</a>.</p>
|
||||||
<hr class="docutils" />
|
<hr class="docutils" />
|
||||||
|
@ -2731,7 +2731,7 @@ pairs as chunks.</p>
|
||||||
model, representes induced dipoles by a pair of charges (the core atom
|
model, representes induced dipoles by a pair of charges (the core atom
|
||||||
and the Drude particle) connected by a harmonic spring. The Drude
|
and the Drude particle) connected by a harmonic spring. The Drude
|
||||||
model has a number of features aimed at its use in molecular systems
|
model has a number of features aimed at its use in molecular systems
|
||||||
(<a class="reference internal" href="#lamoureux"><span class="std std-ref">Lamoureux and Roux</span></a>):</p>
|
(<a class="reference internal" href="tutorial_drude.html#lamoureux"><span class="std std-ref">Lamoureux and Roux</span></a>):</p>
|
||||||
<ul class="simple">
|
<ul class="simple">
|
||||||
<li>Thermostating of the additional degrees of freedom associated with the
|
<li>Thermostating of the additional degrees of freedom associated with the
|
||||||
induced dipoles at very low temperature, in terms of the reduced
|
induced dipoles at very low temperature, in terms of the reduced
|
||||||
|
|
|
@ -254,7 +254,7 @@ parallel. E.g. don’t accumulate a bunch of data on a single processor
|
||||||
and analyze it. You run the risk of seriously degrading the parallel
|
and analyze it. You run the risk of seriously degrading the parallel
|
||||||
efficiency.</li>
|
efficiency.</li>
|
||||||
<li>If your new feature reads arguments or writes output, make sure you
|
<li>If your new feature reads arguments or writes output, make sure you
|
||||||
follow the unit conventions discussed by the <span class="xref doc">units</span>
|
follow the unit conventions discussed by the <a class="reference internal" href="units.html"><span class="doc">units</span></a>
|
||||||
command.</li>
|
command.</li>
|
||||||
<li>If you add something you think is truly useful and doesn’t impact
|
<li>If you add something you think is truly useful and doesn’t impact
|
||||||
LAMMPS performance when it isn’t used, send an email to the
|
LAMMPS performance when it isn’t used, send an email to the
|
||||||
|
|
|
@ -155,7 +155,7 @@
|
||||||
<p>with an additional Urey_Bradley term based on the distance <em>r</em> between
|
<p>with an additional Urey_Bradley term based on the distance <em>r</em> between
|
||||||
the 1st and 3rd atoms in the angle. K, theta0, Kub, and Rub are
|
the 1st and 3rd atoms in the angle. K, theta0, Kub, and Rub are
|
||||||
coefficients defined for each angle type.</p>
|
coefficients defined for each angle type.</p>
|
||||||
<p>See <a class="reference internal" href="pair_charmm.html#mackerell"><span class="std std-ref">(MacKerell)</span></a> for a description of the CHARMM force
|
<p>See <a class="reference internal" href="special_bonds.html#mackerell"><span class="std std-ref">(MacKerell)</span></a> for a description of the CHARMM force
|
||||||
field.</p>
|
field.</p>
|
||||||
<p>The following coefficients must be defined for each angle type via the
|
<p>The following coefficients must be defined for each angle type via the
|
||||||
<a class="reference internal" href="angle_coeff.html"><span class="doc">angle_coeff</span></a> command as in the example above, or in
|
<a class="reference internal" href="angle_coeff.html"><span class="doc">angle_coeff</span></a> command as in the example above, or in
|
||||||
|
|
|
@ -151,7 +151,7 @@
|
||||||
<p>where Ea is the angle term, Ebb is a bond-bond term, and Eba is a
|
<p>where Ea is the angle term, Ebb is a bond-bond term, and Eba is a
|
||||||
bond-angle term. Theta0 is the equilibrium angle and r1 and r2 are
|
bond-angle term. Theta0 is the equilibrium angle and r1 and r2 are
|
||||||
the equilibrium bond lengths.</p>
|
the equilibrium bond lengths.</p>
|
||||||
<p>See <a class="reference internal" href="pair_class2.html#sun"><span class="std std-ref">(Sun)</span></a> for a description of the COMPASS class2 force field.</p>
|
<p>See <a class="reference internal" href="pair_modify.html#sun"><span class="std std-ref">(Sun)</span></a> for a description of the COMPASS class2 force field.</p>
|
||||||
<p>Coefficients for the Ea, Ebb, and Eba formulas must be defined for
|
<p>Coefficients for the Ea, Ebb, and Eba formulas must be defined for
|
||||||
each angle type via the <a class="reference internal" href="angle_coeff.html"><span class="doc">angle_coeff</span></a> command as in
|
each angle type via the <a class="reference internal" href="angle_coeff.html"><span class="doc">angle_coeff</span></a> command as in
|
||||||
the example above, or in the data file or restart files read by the
|
the example above, or in the data file or restart files read by the
|
||||||
|
|
|
@ -151,7 +151,7 @@ used for an octahedral complex and <em>n</em> = 3 might be used for a
|
||||||
trigonal center:</p>
|
trigonal center:</p>
|
||||||
<img alt="_images/angle_cosine_periodic.jpg" class="align-center" src="_images/angle_cosine_periodic.jpg" />
|
<img alt="_images/angle_cosine_periodic.jpg" class="align-center" src="_images/angle_cosine_periodic.jpg" />
|
||||||
<p>where C, B and n are coefficients defined for each angle type.</p>
|
<p>where C, B and n are coefficients defined for each angle type.</p>
|
||||||
<p>See <a class="reference internal" href="pair_hbond_dreiding.html#mayo"><span class="std std-ref">(Mayo)</span></a> for a description of the DREIDING force field</p>
|
<p>See <a class="reference internal" href="special_bonds.html#mayo"><span class="std std-ref">(Mayo)</span></a> for a description of the DREIDING force field</p>
|
||||||
<p>The following coefficients must be defined for each angle type via the
|
<p>The following coefficients must be defined for each angle type via the
|
||||||
<a class="reference internal" href="angle_coeff.html"><span class="doc">angle_coeff</span></a> command as in the example above, or in
|
<a class="reference internal" href="angle_coeff.html"><span class="doc">angle_coeff</span></a> command as in the example above, or in
|
||||||
the data file or restart files read by the <a class="reference internal" href="read_data.html"><span class="doc">read_data</span></a>
|
the data file or restart files read by the <a class="reference internal" href="read_data.html"><span class="doc">read_data</span></a>
|
||||||
|
|
|
@ -147,7 +147,7 @@
|
||||||
<p>The <em>class2</em> bond style uses the potential</p>
|
<p>The <em>class2</em> bond style uses the potential</p>
|
||||||
<img alt="_images/bond_class2.jpg" class="align-center" src="_images/bond_class2.jpg" />
|
<img alt="_images/bond_class2.jpg" class="align-center" src="_images/bond_class2.jpg" />
|
||||||
<p>where r0 is the equilibrium bond distance.</p>
|
<p>where r0 is the equilibrium bond distance.</p>
|
||||||
<p>See <a class="reference internal" href="pair_class2.html#sun"><span class="std std-ref">(Sun)</span></a> for a description of the COMPASS class2 force field.</p>
|
<p>See <a class="reference internal" href="pair_modify.html#sun"><span class="std std-ref">(Sun)</span></a> for a description of the COMPASS class2 force field.</p>
|
||||||
<p>The following coefficients must be defined for each bond type via the
|
<p>The following coefficients must be defined for each bond type via the
|
||||||
<a class="reference internal" href="bond_coeff.html"><span class="doc">bond_coeff</span></a> command as in the example above, or in
|
<a class="reference internal" href="bond_coeff.html"><span class="doc">bond_coeff</span></a> command as in the example above, or in
|
||||||
the data file or restart files read by the <a class="reference internal" href="read_data.html"><span class="doc">read_data</span></a>
|
the data file or restart files read by the <a class="reference internal" href="read_data.html"><span class="doc">read_data</span></a>
|
||||||
|
|
|
@ -150,7 +150,7 @@
|
||||||
<p>The <em>fene</em> bond style uses the potential</p>
|
<p>The <em>fene</em> bond style uses the potential</p>
|
||||||
<img alt="_images/bond_fene.jpg" class="align-center" src="_images/bond_fene.jpg" />
|
<img alt="_images/bond_fene.jpg" class="align-center" src="_images/bond_fene.jpg" />
|
||||||
<p>to define a finite extensible nonlinear elastic (FENE) potential
|
<p>to define a finite extensible nonlinear elastic (FENE) potential
|
||||||
<a class="reference internal" href="bond_fene_expand.html#kremer"><span class="std std-ref">(Kremer)</span></a>, used for bead-spring polymer models. The first
|
<a class="reference internal" href="special_bonds.html#kremer"><span class="std std-ref">(Kremer)</span></a>, used for bead-spring polymer models. The first
|
||||||
term is attractive, the 2nd Lennard-Jones term is repulsive. The
|
term is attractive, the 2nd Lennard-Jones term is repulsive. The
|
||||||
first term extends to R0, the maximum extent of the bond. The 2nd
|
first term extends to R0, the maximum extent of the bond. The 2nd
|
||||||
term is cutoff at 2^(1/6) sigma, the minimum of the LJ potential.</p>
|
term is cutoff at 2^(1/6) sigma, the minimum of the LJ potential.</p>
|
||||||
|
|
|
@ -147,7 +147,7 @@
|
||||||
<p>The <em>fene/expand</em> bond style uses the potential</p>
|
<p>The <em>fene/expand</em> bond style uses the potential</p>
|
||||||
<img alt="_images/bond_fene_expand.jpg" class="align-center" src="_images/bond_fene_expand.jpg" />
|
<img alt="_images/bond_fene_expand.jpg" class="align-center" src="_images/bond_fene_expand.jpg" />
|
||||||
<p>to define a finite extensible nonlinear elastic (FENE) potential
|
<p>to define a finite extensible nonlinear elastic (FENE) potential
|
||||||
<a class="reference internal" href="#kremer"><span class="std std-ref">(Kremer)</span></a>, used for bead-spring polymer models. The first
|
<a class="reference internal" href="special_bonds.html#kremer"><span class="std std-ref">(Kremer)</span></a>, used for bead-spring polymer models. The first
|
||||||
term is attractive, the 2nd Lennard-Jones term is repulsive.</p>
|
term is attractive, the 2nd Lennard-Jones term is repulsive.</p>
|
||||||
<p>The <em>fene/expand</em> bond style is similar to <em>fene</em> except that an extra
|
<p>The <em>fene/expand</em> bond style is similar to <em>fene</em> except that an extra
|
||||||
shift factor of delta (positive or negative) is added to <em>r</em> to
|
shift factor of delta (positive or negative) is added to <em>r</em> to
|
||||||
|
|
|
@ -409,7 +409,7 @@ including this one, have been processed.</p>
|
||||||
<hr class="docutils" />
|
<hr class="docutils" />
|
||||||
<p>The <em>units</em> keyword determines the meaning of the distance units used
|
<p>The <em>units</em> keyword determines the meaning of the distance units used
|
||||||
to define various arguments. A <em>box</em> value selects standard distance
|
to define various arguments. A <em>box</em> value selects standard distance
|
||||||
units as defined by the <span class="xref doc">units</span> command, e.g. Angstroms for
|
units as defined by the <a class="reference internal" href="units.html"><span class="doc">units</span></a> command, e.g. Angstroms for
|
||||||
units = real or metal. A <em>lattice</em> value means the distance units are
|
units = real or metal. A <em>lattice</em> value means the distance units are
|
||||||
in lattice spacings. The <a class="reference internal" href="lattice.html"><span class="doc">lattice</span></a> command must have
|
in lattice spacings. The <a class="reference internal" href="lattice.html"><span class="doc">lattice</span></a> command must have
|
||||||
been previously used to define the lattice spacing.</p>
|
been previously used to define the lattice spacing.</p>
|
||||||
|
|
|
@ -158,7 +158,7 @@ number of sub_styles defined by the <a class="reference internal" href="angle_st
|
||||||
or vector values from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">this section</span></a> for an overview of LAMMPS output
|
or vector values from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">this section</span></a> for an overview of LAMMPS output
|
||||||
options.</p>
|
options.</p>
|
||||||
<p>The vector values are “extensive” and will be in energy
|
<p>The vector values are “extensive” and will be in energy
|
||||||
<span class="xref doc">units</span>.</p>
|
<a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="restrictions">
|
<div class="section" id="restrictions">
|
||||||
<h2>Restrictions</h2>
|
<h2>Restrictions</h2>
|
||||||
|
|
|
@ -181,7 +181,7 @@ keywords. The vector or array can be accessed by any command that
|
||||||
uses local values from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">this section</span></a> for an overview of LAMMPS output
|
uses local values from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">this section</span></a> for an overview of LAMMPS output
|
||||||
options.</p>
|
options.</p>
|
||||||
<p>The output for <em>theta</em> will be in degrees. The output for <em>eng</em> will
|
<p>The output for <em>theta</em> will be in degrees. The output for <em>eng</em> will
|
||||||
be in energy <span class="xref doc">units</span>.</p>
|
be in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="restrictions">
|
<div class="section" id="restrictions">
|
||||||
<h2>Restrictions</h2>
|
<h2>Restrictions</h2>
|
||||||
|
|
|
@ -191,7 +191,7 @@ These values can be accessed by any command that uses global array
|
||||||
values from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an overview of LAMMPS output
|
values from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an overview of LAMMPS output
|
||||||
options.</p>
|
options.</p>
|
||||||
<p>The array values are “intensive”. The array values will be in
|
<p>The array values are “intensive”. The array values will be in
|
||||||
mass-velocity-distance <span class="xref doc">units</span>.</p>
|
mass-velocity-distance <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="restrictions">
|
<div class="section" id="restrictions">
|
||||||
<h2>Restrictions</h2>
|
<h2>Restrictions</h2>
|
||||||
|
|
|
@ -196,7 +196,7 @@ specified, a local array is produced where the number of columns = the
|
||||||
number of keywords. The vector or array can be accessed by any
|
number of keywords. The vector or array can be accessed by any
|
||||||
command that uses local values from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">this section</span></a> for an overview of LAMMPS output
|
command that uses local values from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">this section</span></a> for an overview of LAMMPS output
|
||||||
options.</p>
|
options.</p>
|
||||||
<p>The <span class="xref doc">units</span> for output values depend on the body style.</p>
|
<p>The <a class="reference internal" href="units.html"><span class="doc">units</span></a> for output values depend on the body style.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="restrictions">
|
<div class="section" id="restrictions">
|
||||||
<h2>Restrictions</h2>
|
<h2>Restrictions</h2>
|
||||||
|
|
|
@ -158,7 +158,7 @@ These values can be used by any command that uses global scalar or
|
||||||
vector values from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">this section</span></a> for an overview of LAMMPS output
|
vector values from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">this section</span></a> for an overview of LAMMPS output
|
||||||
options.</p>
|
options.</p>
|
||||||
<p>The vector values are “extensive” and will be in energy
|
<p>The vector values are “extensive” and will be in energy
|
||||||
<span class="xref doc">units</span>.</p>
|
<a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="restrictions">
|
<div class="section" id="restrictions">
|
||||||
<h2>Restrictions</h2>
|
<h2>Restrictions</h2>
|
||||||
|
|
|
@ -187,9 +187,9 @@ local array is produced where the number of columns = the number of
|
||||||
keywords. The vector or array can be accessed by any command that
|
keywords. The vector or array can be accessed by any command that
|
||||||
uses local values from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">this section</span></a> for an overview of LAMMPS output
|
uses local values from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">this section</span></a> for an overview of LAMMPS output
|
||||||
options.</p>
|
options.</p>
|
||||||
<p>The output for <em>dist</em> will be in distance <span class="xref doc">units</span>. The
|
<p>The output for <em>dist</em> will be in distance <a class="reference internal" href="units.html"><span class="doc">units</span></a>. The
|
||||||
output for <em>eng</em> will be in energy <span class="xref doc">units</span>. The output for
|
output for <em>eng</em> will be in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>. The output for
|
||||||
<em>force</em> will be in force <span class="xref doc">units</span>.</p>
|
<em>force</em> will be in force <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="restrictions">
|
<div class="section" id="restrictions">
|
||||||
<h2>Restrictions</h2>
|
<h2>Restrictions</h2>
|
||||||
|
|
|
@ -644,7 +644,7 @@ and <em>crmax</em>.</p>
|
||||||
be used. For non-orthogonal (triclinic) simulation boxes, only the
|
be used. For non-orthogonal (triclinic) simulation boxes, only the
|
||||||
<em>reduced</em> option may be used.</p>
|
<em>reduced</em> option may be used.</p>
|
||||||
<p>A <em>box</em> value selects standard distance units as defined by the
|
<p>A <em>box</em> value selects standard distance units as defined by the
|
||||||
<span class="xref doc">units</span> command, e.g. Angstroms for units = real or metal.
|
<a class="reference internal" href="units.html"><span class="doc">units</span></a> command, e.g. Angstroms for units = real or metal.
|
||||||
A <em>lattice</em> value means the distance units are in lattice spacings.
|
A <em>lattice</em> value means the distance units are in lattice spacings.
|
||||||
The <a class="reference internal" href="lattice.html"><span class="doc">lattice</span></a> command must have been previously used to
|
The <a class="reference internal" href="lattice.html"><span class="doc">lattice</span></a> command must have been previously used to
|
||||||
define the lattice spacing. A <em>reduced</em> value means normalized
|
define the lattice spacing. A <em>reduced</em> value means normalized
|
||||||
|
|
|
@ -165,7 +165,7 @@ accessed by indices 1-3 by any command that uses global vector values
|
||||||
from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">this section</span></a> for an overview of LAMMPS output
|
from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">this section</span></a> for an overview of LAMMPS output
|
||||||
options.</p>
|
options.</p>
|
||||||
<p>The vector values are “intensive”. The vector values will be in
|
<p>The vector values are “intensive”. The vector values will be in
|
||||||
distance <span class="xref doc">units</span>.</p>
|
distance <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="restrictions">
|
<div class="section" id="restrictions">
|
||||||
<h2>Restrictions</h2>
|
<h2>Restrictions</h2>
|
||||||
|
|
|
@ -189,7 +189,7 @@ values can be accessed by any command that uses global array values
|
||||||
from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an overview of LAMMPS output
|
from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an overview of LAMMPS output
|
||||||
options.</p>
|
options.</p>
|
||||||
<p>The array values are “intensive”. The array values will be in
|
<p>The array values are “intensive”. The array values will be in
|
||||||
distance <span class="xref doc">units</span>.</p>
|
distance <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="restrictions">
|
<div class="section" id="restrictions">
|
||||||
<h2>Restrictions</h2>
|
<h2>Restrictions</h2>
|
||||||
|
|
|
@ -157,7 +157,7 @@ number of sub_styles defined by the <a class="reference internal" href="dihedral
|
||||||
or vector values from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">this section</span></a> for an overview of LAMMPS output
|
or vector values from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">this section</span></a> for an overview of LAMMPS output
|
||||||
options.</p>
|
options.</p>
|
||||||
<p>The vector values are “extensive” and will be in energy
|
<p>The vector values are “extensive” and will be in energy
|
||||||
<span class="xref doc">units</span>.</p>
|
<a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="restrictions">
|
<div class="section" id="restrictions">
|
||||||
<h2>Restrictions</h2>
|
<h2>Restrictions</h2>
|
||||||
|
|
|
@ -194,7 +194,7 @@ chunk. These values can be accessed by any command that uses global
|
||||||
array values from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an overview of LAMMPS output
|
array values from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an overview of LAMMPS output
|
||||||
options.</p>
|
options.</p>
|
||||||
<p>The array values are “intensive”. The array values will be in
|
<p>The array values are “intensive”. The array values will be in
|
||||||
dipole units, i.e. charge units times distance <span class="xref doc">units</span>.</p>
|
dipole units, i.e. charge units times distance <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="restrictions">
|
<div class="section" id="restrictions">
|
||||||
<h2>Restrictions</h2>
|
<h2>Restrictions</h2>
|
||||||
|
|
|
@ -177,7 +177,7 @@ correctly with time=0 atom coordinates from the restart file.</p>
|
||||||
accessed by indices 1-4 by any command that uses per-atom values from
|
accessed by indices 1-4 by any command that uses per-atom values from
|
||||||
a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an overview of LAMMPS output
|
a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an overview of LAMMPS output
|
||||||
options.</p>
|
options.</p>
|
||||||
<p>The per-atom array values will be in distance <span class="xref doc">units</span>.</p>
|
<p>The per-atom array values will be in distance <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="restrictions">
|
<div class="section" id="restrictions">
|
||||||
<h2>Restrictions</h2>
|
<h2>Restrictions</h2>
|
||||||
|
|
|
@ -156,7 +156,7 @@ that uses per-particle values from a compute as input. See
|
||||||
<a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto15</span></a> for an overview of
|
<a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto15</span></a> for an overview of
|
||||||
LAMMPS output options.</p>
|
LAMMPS output options.</p>
|
||||||
<p>The per-particle array values will be in energy (u_cond, u_mech) and
|
<p>The per-particle array values will be in energy (u_cond, u_mech) and
|
||||||
temperature (dpdTheta) <span class="xref doc">units</span>.</p>
|
temperature (dpdTheta) <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="restrictions">
|
<div class="section" id="restrictions">
|
||||||
<h2>Restrictions</h2>
|
<h2>Restrictions</h2>
|
||||||
|
|
|
@ -165,7 +165,7 @@ used by any command that uses a global scalar value from a compute as
|
||||||
input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an
|
input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an
|
||||||
overview of LAMMPS output options.</p>
|
overview of LAMMPS output options.</p>
|
||||||
<p>The scalar value calculated by this compute is “extensive”. The
|
<p>The scalar value calculated by this compute is “extensive”. The
|
||||||
scalar value will be in energy <span class="xref doc">units</span>.</p>
|
scalar value will be in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="restrictions">
|
<div class="section" id="restrictions">
|
||||||
<h2>Restrictions</h2>
|
<h2>Restrictions</h2>
|
||||||
|
|
|
@ -163,7 +163,7 @@ uses a global scalar value from a compute as input. See
|
||||||
<a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an overview of
|
<a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an overview of
|
||||||
LAMMPS output options.</p>
|
LAMMPS output options.</p>
|
||||||
<p>The scalar value calculated by this compute is “extensive”. The
|
<p>The scalar value calculated by this compute is “extensive”. The
|
||||||
scalar value will be in energy <span class="xref doc">units</span>.</p>
|
scalar value will be in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="restrictions">
|
<div class="section" id="restrictions">
|
||||||
<h2>Restrictions</h2>
|
<h2>Restrictions</h2>
|
||||||
|
|
|
@ -160,7 +160,7 @@ used by any command that uses a global scalar value from a compute as
|
||||||
input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an
|
input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an
|
||||||
overview of LAMMPS output options.</p>
|
overview of LAMMPS output options.</p>
|
||||||
<p>The scalar value calculated by this compute is “extensive”. The
|
<p>The scalar value calculated by this compute is “extensive”. The
|
||||||
scalar value will be in energy <span class="xref doc">units</span>.</p>
|
scalar value will be in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="restrictions">
|
<div class="section" id="restrictions">
|
||||||
<h2>Restrictions</h2>
|
<h2>Restrictions</h2>
|
||||||
|
|
|
@ -162,7 +162,7 @@ in the specified compute group or for point particles with a radius =
|
||||||
any command that uses per-atom values from a compute as input. See
|
any command that uses per-atom values from a compute as input. See
|
||||||
<a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an overview of
|
<a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an overview of
|
||||||
LAMMPS output options.</p>
|
LAMMPS output options.</p>
|
||||||
<p>The per-atom vector values will be in energy <span class="xref doc">units</span>.</p>
|
<p>The per-atom vector values will be in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="restrictions">
|
<div class="section" id="restrictions">
|
||||||
<h2>Restrictions</h2>
|
<h2>Restrictions</h2>
|
||||||
|
|
|
@ -213,8 +213,8 @@ These values can be used by any command that uses global scalar or
|
||||||
vector values from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">this section</span></a> for an overview of LAMMPS output
|
vector values from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">this section</span></a> for an overview of LAMMPS output
|
||||||
options.</p>
|
options.</p>
|
||||||
<p>Both the scalar and vector values calculated by this compute are
|
<p>Both the scalar and vector values calculated by this compute are
|
||||||
“extensive”. The scalar value will be in energy <span class="xref doc">units</span>.
|
“extensive”. The scalar value will be in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>.
|
||||||
The vector values will be in force <span class="xref doc">units</span>.</p>
|
The vector values will be in force <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="restrictions">
|
<div class="section" id="restrictions">
|
||||||
<h2>Restrictions</h2>
|
<h2>Restrictions</h2>
|
||||||
|
|
|
@ -157,7 +157,7 @@ number of sub_styles defined by the <a class="reference internal" href="improper
|
||||||
or vector values from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">this section</span></a> for an overview of LAMMPS output
|
or vector values from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">this section</span></a> for an overview of LAMMPS output
|
||||||
options.</p>
|
options.</p>
|
||||||
<p>The vector values are “extensive” and will be in energy
|
<p>The vector values are “extensive” and will be in energy
|
||||||
<span class="xref doc">units</span>.</p>
|
<a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="restrictions">
|
<div class="section" id="restrictions">
|
||||||
<h2>Restrictions</h2>
|
<h2>Restrictions</h2>
|
||||||
|
|
|
@ -190,7 +190,7 @@ as listed above. These values can be accessed by any command that
|
||||||
uses global array values from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an overview of LAMMPS output
|
uses global array values from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an overview of LAMMPS output
|
||||||
options.</p>
|
options.</p>
|
||||||
<p>The array values are “intensive”. The array values will be in
|
<p>The array values are “intensive”. The array values will be in
|
||||||
mass*distance^2 <span class="xref doc">units</span>.</p>
|
mass*distance^2 <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="restrictions">
|
<div class="section" id="restrictions">
|
||||||
<h2>Restrictions</h2>
|
<h2>Restrictions</h2>
|
||||||
|
|
|
@ -166,7 +166,7 @@ can be used by any command that uses a global scalar value from a
|
||||||
compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a>
|
compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a>
|
||||||
for an overview of LAMMPS output options.</p>
|
for an overview of LAMMPS output options.</p>
|
||||||
<p>The scalar value calculated by this compute is “extensive”. The
|
<p>The scalar value calculated by this compute is “extensive”. The
|
||||||
scalar value will be in energy <span class="xref doc">units</span>.</p>
|
scalar value will be in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="restrictions">
|
<div class="section" id="restrictions">
|
||||||
<h2>Restrictions</h2>
|
<h2>Restrictions</h2>
|
||||||
|
|
|
@ -155,7 +155,7 @@ specified compute group.</p>
|
||||||
any command that uses per-atom values from a compute as input. See
|
any command that uses per-atom values from a compute as input. See
|
||||||
<a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an overview of
|
<a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an overview of
|
||||||
LAMMPS output options.</p>
|
LAMMPS output options.</p>
|
||||||
<p>The per-atom vector values will be in energy <span class="xref doc">units</span>.</p>
|
<p>The per-atom vector values will be in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="restrictions">
|
<div class="section" id="restrictions">
|
||||||
<h2>Restrictions</h2>
|
<h2>Restrictions</h2>
|
||||||
|
|
|
@ -180,7 +180,7 @@ electrons) not in the specified compute group.</p>
|
||||||
accessed by any command that uses per-atom computes as input. See
|
accessed by any command that uses per-atom computes as input. See
|
||||||
<a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an overview of
|
<a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an overview of
|
||||||
LAMMPS output options.</p>
|
LAMMPS output options.</p>
|
||||||
<p>The per-atom vector values will be in energy <span class="xref doc">units</span>.</p>
|
<p>The per-atom vector values will be in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="restrictions">
|
<div class="section" id="restrictions">
|
||||||
<h2>Restrictions</h2>
|
<h2>Restrictions</h2>
|
||||||
|
|
|
@ -181,7 +181,7 @@ used by any command that uses a global scalar value from a compute as
|
||||||
input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an
|
input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an
|
||||||
overview of LAMMPS output options.</p>
|
overview of LAMMPS output options.</p>
|
||||||
<p>The scalar value calculated by this compute is “extensive”. The
|
<p>The scalar value calculated by this compute is “extensive”. The
|
||||||
scalar value will be in energy <span class="xref doc">units</span>.</p>
|
scalar value will be in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="restrictions">
|
<div class="section" id="restrictions">
|
||||||
<h2>Restrictions</h2>
|
<h2>Restrictions</h2>
|
||||||
|
|
|
@ -161,7 +161,7 @@ rigid bodies). This value can be used by any command that uses a
|
||||||
global scalar value from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an overview of LAMMPS output
|
global scalar value from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an overview of LAMMPS output
|
||||||
options.</p>
|
options.</p>
|
||||||
<p>The scalar value calculated by this compute is “extensive”. The
|
<p>The scalar value calculated by this compute is “extensive”. The
|
||||||
scalar value will be in energy <span class="xref doc">units</span>.</p>
|
scalar value will be in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="restrictions">
|
<div class="section" id="restrictions">
|
||||||
<h2>Restrictions</h2>
|
<h2>Restrictions</h2>
|
||||||
|
|
|
@ -158,7 +158,7 @@ specified compute group.</p>
|
||||||
any command that uses per-atom values from a compute as input. See
|
any command that uses per-atom values from a compute as input. See
|
||||||
<a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an overview of
|
<a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an overview of
|
||||||
LAMMPS output options.</p>
|
LAMMPS output options.</p>
|
||||||
<p>The per-atom vector values will be in energy <span class="xref doc">units</span>.</p>
|
<p>The per-atom vector values will be in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="restrictions">
|
<div class="section" id="restrictions">
|
||||||
<h2>Restrictions</h2>
|
<h2>Restrictions</h2>
|
||||||
|
|
|
@ -158,7 +158,7 @@ specified compute group.</p>
|
||||||
any command that uses per-atom values from a compute as input. See
|
any command that uses per-atom values from a compute as input. See
|
||||||
<a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an overview of
|
<a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an overview of
|
||||||
LAMMPS output options.</p>
|
LAMMPS output options.</p>
|
||||||
<p>The per-atom vector values will be in mass/volume <span class="xref doc">units</span>.</p>
|
<p>The per-atom vector values will be in mass/volume <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="restrictions">
|
<div class="section" id="restrictions">
|
||||||
<h2>Restrictions</h2>
|
<h2>Restrictions</h2>
|
||||||
|
|
|
@ -159,7 +159,7 @@ specified compute group.</p>
|
||||||
any command that uses per-atom values from a compute as input. See
|
any command that uses per-atom values from a compute as input. See
|
||||||
<a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an overview of
|
<a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an overview of
|
||||||
LAMMPS output options.</p>
|
LAMMPS output options.</p>
|
||||||
<p>The per-atom vector values will be in temperature <span class="xref doc">units</span>.</p>
|
<p>The per-atom vector values will be in temperature <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="restrictions">
|
<div class="section" id="restrictions">
|
||||||
<h2>Restrictions</h2>
|
<h2>Restrictions</h2>
|
||||||
|
|
|
@ -215,7 +215,7 @@ accessed by indices 1-4 by any command that uses global vector values
|
||||||
from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">this section</span></a> for an overview of LAMMPS output
|
from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">this section</span></a> for an overview of LAMMPS output
|
||||||
options.</p>
|
options.</p>
|
||||||
<p>The vector values are “intensive”. The vector values will be in
|
<p>The vector values are “intensive”. The vector values will be in
|
||||||
distance^2 <span class="xref doc">units</span>.</p>
|
distance^2 <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="restrictions">
|
<div class="section" id="restrictions">
|
||||||
<h2>Restrictions</h2>
|
<h2>Restrictions</h2>
|
||||||
|
|
|
@ -226,7 +226,7 @@ accessed by any command that uses global array values from a compute
|
||||||
as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">this section</span></a> for an
|
as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">this section</span></a> for an
|
||||||
overview of LAMMPS output options.</p>
|
overview of LAMMPS output options.</p>
|
||||||
<p>The array values are “intensive”. The array values will be in
|
<p>The array values are “intensive”. The array values will be in
|
||||||
distance^2 <span class="xref doc">units</span>.</p>
|
distance^2 <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="restrictions">
|
<div class="section" id="restrictions">
|
||||||
<h2>Restrictions</h2>
|
<h2>Restrictions</h2>
|
||||||
|
|
|
@ -191,7 +191,7 @@ These values can be accessed by any command that uses global array
|
||||||
values from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an overview of LAMMPS output
|
values from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an overview of LAMMPS output
|
||||||
options.</p>
|
options.</p>
|
||||||
<p>The array values are “intensive”. The array values will be in
|
<p>The array values are “intensive”. The array values will be in
|
||||||
velocity/distance <span class="xref doc">units</span>.</p>
|
velocity/distance <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="restrictions">
|
<div class="section" id="restrictions">
|
||||||
<h2>Restrictions</h2>
|
<h2>Restrictions</h2>
|
||||||
|
|
|
@ -185,8 +185,8 @@ from a compute as input. See <a class="reference internal" href="Section_howto.
|
||||||
options.</p>
|
options.</p>
|
||||||
<p>The scalar and vector values calculated by this compute are
|
<p>The scalar and vector values calculated by this compute are
|
||||||
“extensive”.</p>
|
“extensive”.</p>
|
||||||
<p>The scalar value will be in energy <span class="xref doc">units</span>. The vector
|
<p>The scalar value will be in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>. The vector
|
||||||
values will typically also be in energy <span class="xref doc">units</span>, but see
|
values will typically also be in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>, but see
|
||||||
the doc page for the pair style for details.</p>
|
the doc page for the pair style for details.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="restrictions">
|
<div class="section" id="restrictions">
|
||||||
|
|
|
@ -179,9 +179,9 @@ example of ones that do are the <a class="reference internal" href="pair_gran.ht
|
||||||
which calculate the tangential force between two particles and return
|
which calculate the tangential force between two particles and return
|
||||||
its components and magnitude acting on atom I for N = 1,2,3,4. See
|
its components and magnitude acting on atom I for N = 1,2,3,4. See
|
||||||
individual pair styles for detils.</p>
|
individual pair styles for detils.</p>
|
||||||
<p>The output <em>dist</em> will be in distance <span class="xref doc">units</span>. The output
|
<p>The output <em>dist</em> will be in distance <a class="reference internal" href="units.html"><span class="doc">units</span></a>. The output
|
||||||
<em>eng</em> will be in energy <span class="xref doc">units</span>. The outputs <em>force</em>,
|
<em>eng</em> will be in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>. The outputs <em>force</em>,
|
||||||
<em>fx</em>, <em>fy</em>, and <em>fz</em> will be in force <span class="xref doc">units</span>. The output
|
<em>fx</em>, <em>fy</em>, and <em>fz</em> will be in force <a class="reference internal" href="units.html"><span class="doc">units</span></a>. The output
|
||||||
<em>pN</em> will be in whatever units the pair style defines.</p>
|
<em>pN</em> will be in whatever units the pair style defines.</p>
|
||||||
<p>Note that as atoms migrate from processor to processor, there will be
|
<p>Note that as atoms migrate from processor to processor, there will be
|
||||||
no consistent ordering of the entries within the local vector or array
|
no consistent ordering of the entries within the local vector or array
|
||||||
|
@ -217,9 +217,9 @@ local array is produced where the number of columns = the number of
|
||||||
keywords. The vector or array can be accessed by any command that
|
keywords. The vector or array can be accessed by any command that
|
||||||
uses local values from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">this section</span></a> for an overview of LAMMPS output
|
uses local values from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">this section</span></a> for an overview of LAMMPS output
|
||||||
options.</p>
|
options.</p>
|
||||||
<p>The output for <em>dist</em> will be in distance <span class="xref doc">units</span>. The
|
<p>The output for <em>dist</em> will be in distance <a class="reference internal" href="units.html"><span class="doc">units</span></a>. The
|
||||||
output for <em>eng</em> will be in energy <span class="xref doc">units</span>. The output for
|
output for <em>eng</em> will be in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>. The output for
|
||||||
<em>force</em> will be in force <span class="xref doc">units</span>.</p>
|
<em>force</em> will be in force <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="restrictions">
|
<div class="section" id="restrictions">
|
||||||
<h2>Restrictions</h2>
|
<h2>Restrictions</h2>
|
||||||
|
|
|
@ -200,7 +200,7 @@ value can be used by any command that uses a global scalar value from
|
||||||
a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an overview of LAMMPS output
|
a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an overview of LAMMPS output
|
||||||
options.</p>
|
options.</p>
|
||||||
<p>The scalar value calculated by this compute is “extensive”. The
|
<p>The scalar value calculated by this compute is “extensive”. The
|
||||||
scalar value will be in energy <span class="xref doc">units</span>.</p>
|
scalar value will be in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="restrictions">
|
<div class="section" id="restrictions">
|
||||||
<h2>Restrictions</h2>
|
<h2>Restrictions</h2>
|
||||||
|
|
|
@ -191,7 +191,7 @@ those are global contributions to the system energy.</p>
|
||||||
any command that uses per-atom values from a compute as input. See
|
any command that uses per-atom values from a compute as input. See
|
||||||
<a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an overview of
|
<a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an overview of
|
||||||
LAMMPS output options.</p>
|
LAMMPS output options.</p>
|
||||||
<p>The per-atom vector values will be in energy <span class="xref doc">units</span>.</p>
|
<p>The per-atom vector values will be in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="restrictions">
|
<div class="section" id="restrictions">
|
||||||
<h2>Restrictions</h2>
|
<h2>Restrictions</h2>
|
||||||
|
|
|
@ -262,7 +262,7 @@ per-atom array is produced where the number of columns = the number of
|
||||||
inputs. The vector or array can be accessed by any command that uses
|
inputs. The vector or array can be accessed by any command that uses
|
||||||
per-atom values from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">this section</span></a> for an overview of LAMMPS output
|
per-atom values from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">this section</span></a> for an overview of LAMMPS output
|
||||||
options.</p>
|
options.</p>
|
||||||
<p>The vector or array values will be in whatever <span class="xref doc">units</span> the
|
<p>The vector or array values will be in whatever <a class="reference internal" href="units.html"><span class="doc">units</span></a> the
|
||||||
corresponding attribute is in, e.g. velocity units for vx, charge
|
corresponding attribute is in, e.g. velocity units for vx, charge
|
||||||
units for q, etc.</p>
|
units for q, etc.</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
|
@ -186,7 +186,7 @@ is the center point of the bin in the corresponding dimension. Style
|
||||||
<em>bin/1d</em> only defines a <em>coord1</em> attribute. Style <em>bin/2d</em> adds a
|
<em>bin/1d</em> only defines a <em>coord1</em> attribute. Style <em>bin/2d</em> adds a
|
||||||
<em>coord2</em> attribute. Style <em>bin/3d</em> adds a <em>coord3</em> attribute.</p>
|
<em>coord2</em> attribute. Style <em>bin/3d</em> adds a <em>coord3</em> attribute.</p>
|
||||||
<p>Note that if the value of the <em>units</em> keyword used in the <a class="reference internal" href="compute_chunk_atom.html"><span class="doc">compute chunk/atom command</span></a> is <em>box</em> or <em>lattice</em>, the
|
<p>Note that if the value of the <em>units</em> keyword used in the <a class="reference internal" href="compute_chunk_atom.html"><span class="doc">compute chunk/atom command</span></a> is <em>box</em> or <em>lattice</em>, the
|
||||||
<em>coordN</em> attributes will be in distance <span class="xref doc">units</span>. If the
|
<em>coordN</em> attributes will be in distance <a class="reference internal" href="units.html"><span class="doc">units</span></a>. If the
|
||||||
value of the <em>units</em> keyword is <em>reduced</em>, the <em>coordN</em> attributes
|
value of the <em>units</em> keyword is <em>reduced</em>, the <em>coordN</em> attributes
|
||||||
will be in unitless reduced units (0-1).</p>
|
will be in unitless reduced units (0-1).</p>
|
||||||
<p>The simplest way to output the results of the compute property/chunk
|
<p>The simplest way to output the results of the compute property/chunk
|
||||||
|
|
|
@ -242,7 +242,7 @@ by any command that uses a global values from a compute as input. See
|
||||||
LAMMPS output options.</p>
|
LAMMPS output options.</p>
|
||||||
<p>The array values calculated by this compute are all “intensive”.</p>
|
<p>The array values calculated by this compute are all “intensive”.</p>
|
||||||
<p>The first column of array values will be in distance
|
<p>The first column of array values will be in distance
|
||||||
<span class="xref doc">units</span>. The g(r) columns of array values are normalized
|
<a class="reference internal" href="units.html"><span class="doc">units</span></a>. The g(r) columns of array values are normalized
|
||||||
numbers >= 0.0. The coordination number columns of array values are
|
numbers >= 0.0. The coordination number columns of array values are
|
||||||
also numbers >= 0.0.</p>
|
also numbers >= 0.0.</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
|
@ -281,7 +281,7 @@ for an overview of LAMMPS output options.</p>
|
||||||
“intensive”, except when the <em>sum</em> or <em>sumsq</em> modes are used on
|
“intensive”, except when the <em>sum</em> or <em>sumsq</em> modes are used on
|
||||||
per-atom or local vectors, in which case the calculated values are
|
per-atom or local vectors, in which case the calculated values are
|
||||||
“extensive”.</p>
|
“extensive”.</p>
|
||||||
<p>The scalar or vector values will be in whatever <span class="xref doc">units</span> the
|
<p>The scalar or vector values will be in whatever <a class="reference internal" href="units.html"><span class="doc">units</span></a> the
|
||||||
quantities being reduced are in.</p>
|
quantities being reduced are in.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="restrictions">
|
<div class="section" id="restrictions">
|
||||||
|
|
|
@ -169,7 +169,7 @@
|
||||||
<div class="section" id="description">
|
<div class="section" id="description">
|
||||||
<h2>Description</h2>
|
<h2>Description</h2>
|
||||||
<p>Define a computation that calculates electron diffraction intensity as
|
<p>Define a computation that calculates electron diffraction intensity as
|
||||||
described in <a class="reference internal" href="compute_xrd.html#coleman"><span class="std std-ref">(Coleman)</span></a> on a mesh of reciprocal lattice nodes
|
described in <a class="reference internal" href="fix_saed_vtk.html#coleman"><span class="std std-ref">(Coleman)</span></a> on a mesh of reciprocal lattice nodes
|
||||||
defined by the entire simulation domain (or manually) using simulated
|
defined by the entire simulation domain (or manually) using simulated
|
||||||
radiation of wavelength lambda.</p>
|
radiation of wavelength lambda.</p>
|
||||||
<p>The electron diffraction intensity I at each reciprocal lattice point
|
<p>The electron diffraction intensity I at each reciprocal lattice point
|
||||||
|
|
|
@ -220,7 +220,7 @@ array values calculated by this compute are “intensive”. If there a
|
||||||
multiple input vectors, and any value in them is extensive, then the
|
multiple input vectors, and any value in them is extensive, then the
|
||||||
array values calculated by this compute are “extensive”. Values
|
array values calculated by this compute are “extensive”. Values
|
||||||
produced by a variable are treated as intensive.</p>
|
produced by a variable are treated as intensive.</p>
|
||||||
<p>The vector or array values will be in whatever <span class="xref doc">units</span> the
|
<p>The vector or array values will be in whatever <a class="reference internal" href="units.html"><span class="doc">units</span></a> the
|
||||||
input quantities are in.</p>
|
input quantities are in.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="restrictions">
|
<div class="section" id="restrictions">
|
||||||
|
|
|
@ -158,7 +158,7 @@ specified compute group.</p>
|
||||||
any command that uses per-particle values from a compute as input. See
|
any command that uses per-particle values from a compute as input. See
|
||||||
<a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an overview of
|
<a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an overview of
|
||||||
LAMMPS output options.</p>
|
LAMMPS output options.</p>
|
||||||
<p>The per-particle vector values will be in distance <span class="xref doc">units</span>.</p>
|
<p>The per-particle vector values will be in distance <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="restrictions">
|
<div class="section" id="restrictions">
|
||||||
<h2>Restrictions</h2>
|
<h2>Restrictions</h2>
|
||||||
|
|
|
@ -162,7 +162,7 @@ any command that uses per-particle values from a compute as input. See
|
||||||
<a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">How-to discussions, section 6.15</span></a>
|
<a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">How-to discussions, section 6.15</span></a>
|
||||||
for an overview of LAMMPS output options.</p>
|
for an overview of LAMMPS output options.</p>
|
||||||
<p>The per-particle vector values will are dimensionless. See
|
<p>The per-particle vector values will are dimensionless. See
|
||||||
<span class="xref doc">units</span>.</p>
|
<a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="restrictions">
|
<div class="section" id="restrictions">
|
||||||
<h2>Restrictions</h2>
|
<h2>Restrictions</h2>
|
||||||
|
|
|
@ -153,7 +153,7 @@ Mach Dynamics in LAMMPS.</p>
|
||||||
by any command that uses per-particle values from a compute as input.
|
by any command that uses per-particle values from a compute as input.
|
||||||
See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">How-to discussions, section 6.15</span></a> for
|
See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">How-to discussions, section 6.15</span></a> for
|
||||||
an overview of LAMMPS output options.</p>
|
an overview of LAMMPS output options.</p>
|
||||||
<p>The per-particle vector values will be given in <span class="xref doc">units</span> of energy.</p>
|
<p>The per-particle vector values will be given in <a class="reference internal" href="units.html"><span class="doc">units</span></a> of energy.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="restrictions">
|
<div class="section" id="restrictions">
|
||||||
<h2>Restrictions</h2>
|
<h2>Restrictions</h2>
|
||||||
|
|
|
@ -154,7 +154,7 @@ Mach Dynamics in LAMMPS.</p>
|
||||||
by any command that uses per-particle values from a compute as input.
|
by any command that uses per-particle values from a compute as input.
|
||||||
See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">How-to discussions, section 6.15</span></a> for
|
See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">How-to discussions, section 6.15</span></a> for
|
||||||
an overview of LAMMPS output options.</p>
|
an overview of LAMMPS output options.</p>
|
||||||
<p>The per-particle values will be given dimensionless. See <span class="xref doc">units</span>.</p>
|
<p>The per-particle values will be given dimensionless. See <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="restrictions">
|
<div class="section" id="restrictions">
|
||||||
<h2>Restrictions</h2>
|
<h2>Restrictions</h2>
|
||||||
|
|
|
@ -154,7 +154,7 @@ Mach Dynamics in LAMMPS.</p>
|
||||||
by any command that uses per-particle values from a compute as input.
|
by any command that uses per-particle values from a compute as input.
|
||||||
See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">How-to discussions, section 6.15</span></a> for
|
See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">How-to discussions, section 6.15</span></a> for
|
||||||
an overview of LAMMPS output options.</p>
|
an overview of LAMMPS output options.</p>
|
||||||
<p>The per-particle values will be given in <span class="xref doc">units</span> of one over time.</p>
|
<p>The per-particle values will be given in <a class="reference internal" href="units.html"><span class="doc">units</span></a> of one over time.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="restrictions">
|
<div class="section" id="restrictions">
|
||||||
<h2>Restrictions</h2>
|
<h2>Restrictions</h2>
|
||||||
|
|
|
@ -155,7 +155,7 @@ Mach Dynamics in LAMMPS.</p>
|
||||||
by any command that uses per-particle values from a compute as input.
|
by any command that uses per-particle values from a compute as input.
|
||||||
See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">How-to discussions, section 6.15</span></a> for
|
See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">How-to discussions, section 6.15</span></a> for
|
||||||
an overview of LAMMPS output options.</p>
|
an overview of LAMMPS output options.</p>
|
||||||
<p>The per-particle values will be in <span class="xref doc">units</span> of mass over volume.</p>
|
<p>The per-particle values will be in <a class="reference internal" href="units.html"><span class="doc">units</span></a> of mass over volume.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="restrictions">
|
<div class="section" id="restrictions">
|
||||||
<h2>Restrictions</h2>
|
<h2>Restrictions</h2>
|
||||||
|
|
|
@ -155,7 +155,7 @@ which can be accessed by any command that uses per-particle values
|
||||||
from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">How-to discussions, section 6.15</span></a> for an overview of LAMMPS output
|
from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">How-to discussions, section 6.15</span></a> for an overview of LAMMPS output
|
||||||
options.</p>
|
options.</p>
|
||||||
<p>The per-particle vector values will be given dimensionless. See
|
<p>The per-particle vector values will be given dimensionless. See
|
||||||
<span class="xref doc">units</span>. The per-particle vector has 10 entries. The first
|
<a class="reference internal" href="units.html"><span class="doc">units</span></a>. The per-particle vector has 10 entries. The first
|
||||||
nine entries correspond to the xx, xy, xz, yx, yy, yz, zx, zy, zz
|
nine entries correspond to the xx, xy, xz, yx, yy, yz, zx, zy, zz
|
||||||
components of the asymmetric deformation gradient tensor. The tenth
|
components of the asymmetric deformation gradient tensor. The tenth
|
||||||
entry is the determinant of the deformation gradient.</p>
|
entry is the determinant of the deformation gradient.</p>
|
||||||
|
|
|
@ -159,7 +159,7 @@ Mach Dynamics in LAMMPS.</p>
|
||||||
by any command that uses per-particle values from a compute as input.
|
by any command that uses per-particle values from a compute as input.
|
||||||
See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">How-to discussions, section 6.15</span></a> for
|
See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">How-to discussions, section 6.15</span></a> for
|
||||||
an overview of LAMMPS output options.</p>
|
an overview of LAMMPS output options.</p>
|
||||||
<p>The per-particle values will be given in <span class="xref doc">units</span> of time.</p>
|
<p>The per-particle values will be given in <a class="reference internal" href="units.html"><span class="doc">units</span></a> of time.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="restrictions">
|
<div class="section" id="restrictions">
|
||||||
<h2>Restrictions</h2>
|
<h2>Restrictions</h2>
|
||||||
|
|
|
@ -154,7 +154,7 @@ Mach Dynamics in LAMMPS.</p>
|
||||||
by any command that uses per-particle values from a compute as input.
|
by any command that uses per-particle values from a compute as input.
|
||||||
See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">How-to discussions, section 6.15</span></a> for
|
See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">How-to discussions, section 6.15</span></a> for
|
||||||
an overview of LAMMPS output options.</p>
|
an overview of LAMMPS output options.</p>
|
||||||
<p>The per-particle values are dimensionless. See <span class="xref doc">units</span>.</p>
|
<p>The per-particle values are dimensionless. See <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="restrictions">
|
<div class="section" id="restrictions">
|
||||||
<h2>Restrictions</h2>
|
<h2>Restrictions</h2>
|
||||||
|
|
|
@ -154,7 +154,7 @@ which can be accessed by any command that uses per-particle values
|
||||||
from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">How-to discussions, section 6.15</span></a> for an overview of LAMMPS output
|
from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">How-to discussions, section 6.15</span></a> for an overview of LAMMPS output
|
||||||
options.</p>
|
options.</p>
|
||||||
<p>The per-particle tensor values will be given dimensionless. See
|
<p>The per-particle tensor values will be given dimensionless. See
|
||||||
<span class="xref doc">units</span>.</p>
|
<a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||||
<p>The per-particle vector has 6 entries, corresponding to the xx, yy,
|
<p>The per-particle vector has 6 entries, corresponding to the xx, yy,
|
||||||
zz, xy, xz, yz components of the symmetric strain tensor.</p>
|
zz, xy, xz, yz components of the symmetric strain tensor.</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
|
@ -153,7 +153,7 @@ Mach Dynamics in LAMMPS.</p>
|
||||||
which can be accessed by any command that uses per-particle values
|
which can be accessed by any command that uses per-particle values
|
||||||
from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">How-to discussions, section 6.15</span></a> for an overview of LAMMPS output
|
from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">How-to discussions, section 6.15</span></a> for an overview of LAMMPS output
|
||||||
options.</p>
|
options.</p>
|
||||||
<p>The values will be given in <span class="xref doc">units</span> of one over time.</p>
|
<p>The values will be given in <a class="reference internal" href="units.html"><span class="doc">units</span></a> of one over time.</p>
|
||||||
<p>The per-particle vector has 6 entries, corresponding to the xx, yy,
|
<p>The per-particle vector has 6 entries, corresponding to the xx, yy,
|
||||||
zz, xy, xz, yz components of the symmetric strain rate tensor.</p>
|
zz, xy, xz, yz components of the symmetric strain rate tensor.</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
|
@ -154,7 +154,7 @@ accessed by any command that uses per-particle values from a compute
|
||||||
as input. See
|
as input. See
|
||||||
<a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">How-to discussions, section 6.15</span></a>
|
<a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">How-to discussions, section 6.15</span></a>
|
||||||
for an overview of LAMMPS output options.</p>
|
for an overview of LAMMPS output options.</p>
|
||||||
<p>The values will be given in <span class="xref doc">units</span> of pressure.</p>
|
<p>The values will be given in <a class="reference internal" href="units.html"><span class="doc">units</span></a> of pressure.</p>
|
||||||
<p>The per-particle vector has 7 entries. The first six entries
|
<p>The per-particle vector has 7 entries. The first six entries
|
||||||
correspond to the xx, yy, zz, xy, xz and yz components of the
|
correspond to the xx, yy, zz, xy, xz and yz components of the
|
||||||
symmetric Cauchy stress tensor. The seventh entry is the second
|
symmetric Cauchy stress tensor. The seventh entry is the second
|
||||||
|
|
|
@ -161,7 +161,7 @@ which is created via the <a href="#id6"><span class="problematic" id="id7">`fix
|
||||||
<p>The output of this compute can be used with the dump2vtk_tris tool to
|
<p>The output of this compute can be used with the dump2vtk_tris tool to
|
||||||
generate a VTK representation of the smd/wall_surace mesh for
|
generate a VTK representation of the smd/wall_surace mesh for
|
||||||
visualization purposes.</p>
|
visualization purposes.</p>
|
||||||
<p>The values will be given in <span class="xref doc">units</span> of distance.</p>
|
<p>The values will be given in <a class="reference internal" href="units.html"><span class="doc">units</span></a> of distance.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="restrictions">
|
<div class="section" id="restrictions">
|
||||||
<h2>Restrictions</h2>
|
<h2>Restrictions</h2>
|
||||||
|
|
|
@ -154,7 +154,7 @@ Mach Dynamics in LAMMPS.</p>
|
||||||
any command that uses per-particle values from a compute as input.
|
any command that uses per-particle values from a compute as input.
|
||||||
See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an overview of
|
See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an overview of
|
||||||
LAMMPS output options.</p>
|
LAMMPS output options.</p>
|
||||||
<p>The per-particle values will be given dimentionless, see <span class="xref doc">units</span>.</p>
|
<p>The per-particle values will be given dimentionless, see <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="restrictions">
|
<div class="section" id="restrictions">
|
||||||
<h2>Restrictions</h2>
|
<h2>Restrictions</h2>
|
||||||
|
|
|
@ -156,7 +156,7 @@ LAMMPS output options.</p>
|
||||||
<p>The per-particle vector has 6 entries, corresponding to the xx, yy,
|
<p>The per-particle vector has 6 entries, corresponding to the xx, yy,
|
||||||
zz, xy, xz, yz components of the symmetric strain rate tensor.</p>
|
zz, xy, xz, yz components of the symmetric strain rate tensor.</p>
|
||||||
<p>The per-particle tensor values will be given dimensionless, see
|
<p>The per-particle tensor values will be given dimensionless, see
|
||||||
<span class="xref doc">units</span>.</p>
|
<a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="restrictions">
|
<div class="section" id="restrictions">
|
||||||
<h2>Restrictions</h2>
|
<h2>Restrictions</h2>
|
||||||
|
|
|
@ -154,7 +154,7 @@ Mach Dynamics in LAMMPS.</p>
|
||||||
which can be accessed by any command that uses per-particle values
|
which can be accessed by any command that uses per-particle values
|
||||||
from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an overview of LAMMPS output
|
from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an overview of LAMMPS output
|
||||||
options.</p>
|
options.</p>
|
||||||
<p>The values will be given in <span class="xref doc">units</span> of one over time.</p>
|
<p>The values will be given in <a class="reference internal" href="units.html"><span class="doc">units</span></a> of one over time.</p>
|
||||||
<p>The per-particle vector has 6 entries, corresponding to the xx, yy,
|
<p>The per-particle vector has 6 entries, corresponding to the xx, yy,
|
||||||
zz, xy, xz, yz components of the symmetric strain rate tensor.</p>
|
zz, xy, xz, yz components of the symmetric strain rate tensor.</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
|
@ -152,7 +152,7 @@ Mach Dynamics in LAMMPS.</p>
|
||||||
which can be accessed by any command that uses per-particle values
|
which can be accessed by any command that uses per-particle values
|
||||||
from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an overview of LAMMPS output
|
from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an overview of LAMMPS output
|
||||||
options.</p>
|
options.</p>
|
||||||
<p>The values will be given in <span class="xref doc">units</span> of pressure.</p>
|
<p>The values will be given in <a class="reference internal" href="units.html"><span class="doc">units</span></a> of pressure.</p>
|
||||||
<p>The per-particle vector has 7 entries. The first six entries
|
<p>The per-particle vector has 7 entries. The first six entries
|
||||||
correspond to the xx, yy, zz, xy, xz, yz components of the symmetric
|
correspond to the xx, yy, zz, xy, xz, yz components of the symmetric
|
||||||
Cauchy stress tensor. The seventh entry is the second invariant of the
|
Cauchy stress tensor. The seventh entry is the second invariant of the
|
||||||
|
|
|
@ -153,7 +153,7 @@ Mach Dynamics in LAMMPS.</p>
|
||||||
by any command that uses per-particle values from a compute as input.
|
by any command that uses per-particle values from a compute as input.
|
||||||
See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">How-to discussions, section 6.15</span></a> for
|
See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">How-to discussions, section 6.15</span></a> for
|
||||||
an overview of LAMMPS output options.</p>
|
an overview of LAMMPS output options.</p>
|
||||||
<p>The per-particle vector values will be given in <span class="xref doc">units</span> of
|
<p>The per-particle vector values will be given in <a class="reference internal" href="units.html"><span class="doc">units</span></a> of
|
||||||
volume.</p>
|
volume.</p>
|
||||||
<p>Additionally, the compute returns a scalar, which is the sum of the
|
<p>Additionally, the compute returns a scalar, which is the sum of the
|
||||||
per-particle volumes of the group for which the fix is defined.</p>
|
per-particle volumes of the group for which the fix is defined.</p>
|
||||||
|
|
|
@ -207,8 +207,8 @@ vector values from a compute as input. See <a class="reference internal" href="
|
||||||
options.</p>
|
options.</p>
|
||||||
<p>The scalar value calculated by this compute is “intensive”. The
|
<p>The scalar value calculated by this compute is “intensive”. The
|
||||||
vector values are “extensive”.</p>
|
vector values are “extensive”.</p>
|
||||||
<p>The scalar value will be in temperature <span class="xref doc">units</span>. The
|
<p>The scalar value will be in temperature <a class="reference internal" href="units.html"><span class="doc">units</span></a>. The
|
||||||
vector values will be in energy <span class="xref doc">units</span>.</p>
|
vector values will be in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="restrictions">
|
<div class="section" id="restrictions">
|
||||||
<h2>Restrictions</h2>
|
<h2>Restrictions</h2>
|
||||||
|
|
|
@ -238,8 +238,8 @@ vector values from a compute as input. See <a class="reference internal" href="
|
||||||
options.</p>
|
options.</p>
|
||||||
<p>The scalar value calculated by this compute is “intensive”. The
|
<p>The scalar value calculated by this compute is “intensive”. The
|
||||||
vector values are “extensive”.</p>
|
vector values are “extensive”.</p>
|
||||||
<p>The scalar value will be in temperature <span class="xref doc">units</span>. The
|
<p>The scalar value will be in temperature <a class="reference internal" href="units.html"><span class="doc">units</span></a>. The
|
||||||
vector values will be in energy <span class="xref doc">units</span>.</p>
|
vector values will be in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="restrictions">
|
<div class="section" id="restrictions">
|
||||||
<h2>Restrictions</h2>
|
<h2>Restrictions</h2>
|
||||||
|
|
|
@ -219,8 +219,8 @@ vector values from a compute as input. See <a class="reference internal" href="
|
||||||
options.</p>
|
options.</p>
|
||||||
<p>The scalar value calculated by this compute is “intensive”. The
|
<p>The scalar value calculated by this compute is “intensive”. The
|
||||||
vector values are “extensive”.</p>
|
vector values are “extensive”.</p>
|
||||||
<p>The scalar value will be in temperature <span class="xref doc">units</span>. The
|
<p>The scalar value will be in temperature <a class="reference internal" href="units.html"><span class="doc">units</span></a>. The
|
||||||
vector values will be in energy <span class="xref doc">units</span>.</p>
|
vector values will be in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="restrictions">
|
<div class="section" id="restrictions">
|
||||||
<h2>Restrictions</h2>
|
<h2>Restrictions</h2>
|
||||||
|
|
|
@ -312,10 +312,10 @@ compute as input. Again, see <a class="reference internal" href="Section_howto.
|
||||||
options.</p>
|
options.</p>
|
||||||
<p>The scalar value calculated by this compute is “intensive”. The
|
<p>The scalar value calculated by this compute is “intensive”. The
|
||||||
vector values are “extensive”. The array values are “intensive”.</p>
|
vector values are “extensive”. The array values are “intensive”.</p>
|
||||||
<p>The scalar value will be in temperature <span class="xref doc">units</span>. The
|
<p>The scalar value will be in temperature <a class="reference internal" href="units.html"><span class="doc">units</span></a>. The
|
||||||
vector values will be in energy <span class="xref doc">units</span>. The array values
|
vector values will be in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>. The array values
|
||||||
will be in temperature <span class="xref doc">units</span> for the <em>temp</em> value, and in
|
will be in temperature <a class="reference internal" href="units.html"><span class="doc">units</span></a> for the <em>temp</em> value, and in
|
||||||
energy <span class="xref doc">units</span> for the <em>kecom</em> and <em>internal</em> values.</p>
|
energy <a class="reference internal" href="units.html"><span class="doc">units</span></a> for the <em>kecom</em> and <em>internal</em> values.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="restrictions">
|
<div class="section" id="restrictions">
|
||||||
<h2>Restrictions</h2>
|
<h2>Restrictions</h2>
|
||||||
|
|
|
@ -189,8 +189,8 @@ vector values from a compute as input. See <a class="reference internal" href="
|
||||||
options.</p>
|
options.</p>
|
||||||
<p>The scalar value calculated by this compute is “intensive”. The
|
<p>The scalar value calculated by this compute is “intensive”. The
|
||||||
vector values are “extensive”.</p>
|
vector values are “extensive”.</p>
|
||||||
<p>The scalar value will be in temperature <span class="xref doc">units</span>. The
|
<p>The scalar value will be in temperature <a class="reference internal" href="units.html"><span class="doc">units</span></a>. The
|
||||||
vector values will be in energy <span class="xref doc">units</span>.</p>
|
vector values will be in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="restrictions">
|
<div class="section" id="restrictions">
|
||||||
<h2>Restrictions</h2>
|
<h2>Restrictions</h2>
|
||||||
|
|
|
@ -204,8 +204,8 @@ These values can be used by any command that uses global scalar or
|
||||||
vector values from a compute as input.</p>
|
vector values from a compute as input.</p>
|
||||||
<p>The scalar value calculated by this compute is “intensive”. The
|
<p>The scalar value calculated by this compute is “intensive”. The
|
||||||
vector values are “extensive”.</p>
|
vector values are “extensive”.</p>
|
||||||
<p>The scalar value will be in temperature <span class="xref doc">units</span>. The
|
<p>The scalar value will be in temperature <a class="reference internal" href="units.html"><span class="doc">units</span></a>. The
|
||||||
vector values will be in energy <span class="xref doc">units</span>.</p>
|
vector values will be in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="restrictions">
|
<div class="section" id="restrictions">
|
||||||
<h2>Restrictions</h2>
|
<h2>Restrictions</h2>
|
||||||
|
|
|
@ -229,8 +229,8 @@ vector values from a compute as input. See <a class="reference internal" href="
|
||||||
options.</p>
|
options.</p>
|
||||||
<p>The scalar value calculated by this compute is “intensive”. The
|
<p>The scalar value calculated by this compute is “intensive”. The
|
||||||
vector values are “extensive”.</p>
|
vector values are “extensive”.</p>
|
||||||
<p>The scalar value will be in temperature <span class="xref doc">units</span>. The
|
<p>The scalar value will be in temperature <a class="reference internal" href="units.html"><span class="doc">units</span></a>. The
|
||||||
vector values will be in energy <span class="xref doc">units</span>.</p>
|
vector values will be in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="restrictions">
|
<div class="section" id="restrictions">
|
||||||
<h2>Restrictions</h2>
|
<h2>Restrictions</h2>
|
||||||
|
|
|
@ -170,8 +170,8 @@ vector values from a compute as input. See <a class="reference internal" href="
|
||||||
options.</p>
|
options.</p>
|
||||||
<p>The scalar value calculated by this compute is “intensive”. The
|
<p>The scalar value calculated by this compute is “intensive”. The
|
||||||
vector values are “extensive”.</p>
|
vector values are “extensive”.</p>
|
||||||
<p>The scalar value will be in temperature <span class="xref doc">units</span>. The
|
<p>The scalar value will be in temperature <a class="reference internal" href="units.html"><span class="doc">units</span></a>. The
|
||||||
vector values will be in energy <span class="xref doc">units</span>.</p>
|
vector values will be in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="restrictions">
|
<div class="section" id="restrictions">
|
||||||
<h2>Restrictions</h2>
|
<h2>Restrictions</h2>
|
||||||
|
|
|
@ -209,8 +209,8 @@ vector values from a compute as input. See <a class="reference internal" href="
|
||||||
options.</p>
|
options.</p>
|
||||||
<p>The scalar value calculated by this compute is “intensive”. The
|
<p>The scalar value calculated by this compute is “intensive”. The
|
||||||
vector values are “extensive”.</p>
|
vector values are “extensive”.</p>
|
||||||
<p>The scalar value will be in temperature <span class="xref doc">units</span>. The
|
<p>The scalar value will be in temperature <a class="reference internal" href="units.html"><span class="doc">units</span></a>. The
|
||||||
vector values will be in energy <span class="xref doc">units</span>.</p>
|
vector values will be in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="restrictions">
|
<div class="section" id="restrictions">
|
||||||
<h2>Restrictions</h2>
|
<h2>Restrictions</h2>
|
||||||
|
|
|
@ -262,10 +262,10 @@ vector or array values from a compute as input. See <a class="reference interna
|
||||||
options.</p>
|
options.</p>
|
||||||
<p>The scalar value calculated by this compute is “intensive”. The
|
<p>The scalar value calculated by this compute is “intensive”. The
|
||||||
vector values are “extensive”. The array values are “intensive”.</p>
|
vector values are “extensive”. The array values are “intensive”.</p>
|
||||||
<p>The scalar value will be in temperature <span class="xref doc">units</span>. The
|
<p>The scalar value will be in temperature <a class="reference internal" href="units.html"><span class="doc">units</span></a>. The
|
||||||
vector values will be in energy <span class="xref doc">units</span>. The first column
|
vector values will be in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>. The first column
|
||||||
of array values are counts; the values in the second column will be in
|
of array values are counts; the values in the second column will be in
|
||||||
temperature <span class="xref doc">units</span>.</p>
|
temperature <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="restrictions">
|
<div class="section" id="restrictions">
|
||||||
<h2>Restrictions</h2>
|
<h2>Restrictions</h2>
|
||||||
|
|
|
@ -169,7 +169,7 @@ simulation, N = number of atoms in the group, k = Boltzmann constant,
|
||||||
and T = temperature.</p>
|
and T = temperature.</p>
|
||||||
<p>The <em>units</em> keyword determines the meaning of the distance units used
|
<p>The <em>units</em> keyword determines the meaning of the distance units used
|
||||||
for coordinates (c1,c2) and velocities (vlo,vhi). A <em>box</em> value
|
for coordinates (c1,c2) and velocities (vlo,vhi). A <em>box</em> value
|
||||||
selects standard distance units as defined by the <span class="xref doc">units</span>
|
selects standard distance units as defined by the <a class="reference internal" href="units.html"><span class="doc">units</span></a>
|
||||||
command, e.g. Angstroms for units = real or metal. A <em>lattice</em> value
|
command, e.g. Angstroms for units = real or metal. A <em>lattice</em> value
|
||||||
means the distance units are in lattice spacings; e.g. velocity =
|
means the distance units are in lattice spacings; e.g. velocity =
|
||||||
lattice spacings / tau. The <a class="reference internal" href="lattice.html"><span class="doc">lattice</span></a> command must have
|
lattice spacings / tau. The <a class="reference internal" href="lattice.html"><span class="doc">lattice</span></a> command must have
|
||||||
|
@ -207,8 +207,8 @@ vector values from a compute as input. See <a class="reference internal" href="
|
||||||
options.</p>
|
options.</p>
|
||||||
<p>The scalar value calculated by this compute is “intensive”. The
|
<p>The scalar value calculated by this compute is “intensive”. The
|
||||||
vector values are “extensive”.</p>
|
vector values are “extensive”.</p>
|
||||||
<p>The scalar value will be in temperature <span class="xref doc">units</span>. The
|
<p>The scalar value will be in temperature <a class="reference internal" href="units.html"><span class="doc">units</span></a>. The
|
||||||
vector values will be in energy <span class="xref doc">units</span>.</p>
|
vector values will be in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="restrictions">
|
<div class="section" id="restrictions">
|
||||||
<h2>Restrictions</h2>
|
<h2>Restrictions</h2>
|
||||||
|
|
|
@ -202,8 +202,8 @@ vector values from a compute as input. See <a class="reference internal" href="
|
||||||
options.</p>
|
options.</p>
|
||||||
<p>The scalar value calculated by this compute is “intensive”. The
|
<p>The scalar value calculated by this compute is “intensive”. The
|
||||||
vector values are “extensive”.</p>
|
vector values are “extensive”.</p>
|
||||||
<p>The scalar value will be in temperature <span class="xref doc">units</span>. The
|
<p>The scalar value will be in temperature <a class="reference internal" href="units.html"><span class="doc">units</span></a>. The
|
||||||
vector values will be in energy <span class="xref doc">units</span>.</p>
|
vector values will be in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="restrictions">
|
<div class="section" id="restrictions">
|
||||||
<h2>Restrictions</h2>
|
<h2>Restrictions</h2>
|
||||||
|
|
|
@ -162,8 +162,8 @@ vector values from a compute as input. See <a class="reference internal" href="
|
||||||
options.</p>
|
options.</p>
|
||||||
<p>The scalar value calculated by this compute is “intensive”. The
|
<p>The scalar value calculated by this compute is “intensive”. The
|
||||||
vector values are “extensive”.</p>
|
vector values are “extensive”.</p>
|
||||||
<p>The scalar value will be in temperature <span class="xref doc">units</span>. The
|
<p>The scalar value will be in temperature <a class="reference internal" href="units.html"><span class="doc">units</span></a>. The
|
||||||
vector values will be in energy <span class="xref doc">units</span>.</p>
|
vector values will be in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="restrictions">
|
<div class="section" id="restrictions">
|
||||||
<h2>Restrictions</h2>
|
<h2>Restrictions</h2>
|
||||||
|
|
|
@ -188,8 +188,8 @@ vector values from a compute as input. See <a class="reference internal" href="
|
||||||
options.</p>
|
options.</p>
|
||||||
<p>The scalar value calculated by this compute is “intensive”. The
|
<p>The scalar value calculated by this compute is “intensive”. The
|
||||||
vector values are “extensive”.</p>
|
vector values are “extensive”.</p>
|
||||||
<p>The scalar value will be in temperature <span class="xref doc">units</span>. The
|
<p>The scalar value will be in temperature <a class="reference internal" href="units.html"><span class="doc">units</span></a>. The
|
||||||
vector values will be in energy <span class="xref doc">units</span>.</p>
|
vector values will be in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="restrictions">
|
<div class="section" id="restrictions">
|
||||||
<h2>Restrictions</h2>
|
<h2>Restrictions</h2>
|
||||||
|
|
|
@ -226,8 +226,8 @@ vector values from a compute as input. See <a class="reference internal" href="
|
||||||
options.</p>
|
options.</p>
|
||||||
<p>The scalar value calculated by this compute is “intensive”. The
|
<p>The scalar value calculated by this compute is “intensive”. The
|
||||||
vector values are “extensive”.</p>
|
vector values are “extensive”.</p>
|
||||||
<p>The scalar value will be in temperature <span class="xref doc">units</span>. The
|
<p>The scalar value will be in temperature <a class="reference internal" href="units.html"><span class="doc">units</span></a>. The
|
||||||
vector values will be in energy <span class="xref doc">units</span>.</p>
|
vector values will be in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="restrictions">
|
<div class="section" id="restrictions">
|
||||||
<h2>Restrictions</h2>
|
<h2>Restrictions</h2>
|
||||||
|
|
|
@ -226,7 +226,7 @@ value can be used by any command that uses a global scalar value from
|
||||||
a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an overview of LAMMPS output
|
a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an overview of LAMMPS output
|
||||||
options.</p>
|
options.</p>
|
||||||
<p>The scalar value calculated by this compute is “extensive”.</p>
|
<p>The scalar value calculated by this compute is “extensive”.</p>
|
||||||
<p>The scalar value will be in energy <span class="xref doc">units</span>.</p>
|
<p>The scalar value will be in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="restrictions">
|
<div class="section" id="restrictions">
|
||||||
<h2>Restrictions</h2>
|
<h2>Restrictions</h2>
|
||||||
|
|
|
@ -190,7 +190,7 @@ can be accessed by any command that uses global array values from a
|
||||||
compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a>
|
compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a>
|
||||||
for an overview of LAMMPS output options.</p>
|
for an overview of LAMMPS output options.</p>
|
||||||
<p>The array values are “intensive”. The array values will be in
|
<p>The array values are “intensive”. The array values will be in
|
||||||
force-distance <span class="xref doc">units</span>.</p>
|
force-distance <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="restrictions">
|
<div class="section" id="restrictions">
|
||||||
<h2>Restrictions</h2>
|
<h2>Restrictions</h2>
|
||||||
|
|
|
@ -180,7 +180,7 @@ accessed by indices 1-4 by any command that uses global vector values
|
||||||
from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">this section</span></a> for an overview of LAMMPS output
|
from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">this section</span></a> for an overview of LAMMPS output
|
||||||
options.</p>
|
options.</p>
|
||||||
<p>The vector values are “intensive”. The vector values will be in
|
<p>The vector values are “intensive”. The vector values will be in
|
||||||
velocity^2 <span class="xref doc">units</span>.</p>
|
velocity^2 <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="restrictions">
|
<div class="section" id="restrictions">
|
||||||
<h2>Restrictions</h2>
|
<h2>Restrictions</h2>
|
||||||
|
|
|
@ -180,7 +180,7 @@ These values can be accessed by any command that uses global array
|
||||||
values from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an overview of LAMMPS output
|
values from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an overview of LAMMPS output
|
||||||
options.</p>
|
options.</p>
|
||||||
<p>The array values are “intensive”. The array values will be in
|
<p>The array values are “intensive”. The array values will be in
|
||||||
velocity <span class="xref doc">units</span>.</p>
|
velocity <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="restrictions">
|
<div class="section" id="restrictions">
|
||||||
<h2>Restrictions</h2>
|
<h2>Restrictions</h2>
|
||||||
|
|
|
@ -317,8 +317,8 @@ keyword to turn off the production of the per-atom quantities. For
|
||||||
the default value <em>yes</em> both quantities are produced. For the value
|
the default value <em>yes</em> both quantities are produced. For the value
|
||||||
<em>no</em>, only the local array is produced.</p>
|
<em>no</em>, only the local array is produced.</p>
|
||||||
</div>
|
</div>
|
||||||
<p>The Voronoi cell volume will be in distance <span class="xref doc">units</span> cubed.
|
<p>The Voronoi cell volume will be in distance <a class="reference internal" href="units.html"><span class="doc">units</span></a> cubed.
|
||||||
The Voronoi face area will be in distance <span class="xref doc">units</span> squared.</p>
|
The Voronoi face area will be in distance <a class="reference internal" href="units.html"><span class="doc">units</span></a> squared.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="restrictions">
|
<div class="section" id="restrictions">
|
||||||
<h2>Restrictions</h2>
|
<h2>Restrictions</h2>
|
||||||
|
|
|
@ -167,7 +167,7 @@
|
||||||
<div class="section" id="description">
|
<div class="section" id="description">
|
||||||
<h2>Description</h2>
|
<h2>Description</h2>
|
||||||
<p>Define a computation that calculates x-ray diffraction intensity as described
|
<p>Define a computation that calculates x-ray diffraction intensity as described
|
||||||
in <a class="reference internal" href="#coleman"><span class="std std-ref">(Coleman)</span></a> on a mesh of reciprocal lattice nodes defined
|
in <a class="reference internal" href="fix_saed_vtk.html#coleman"><span class="std std-ref">(Coleman)</span></a> on a mesh of reciprocal lattice nodes defined
|
||||||
by the entire simulation domain (or manually) using a simulated radiation
|
by the entire simulation domain (or manually) using a simulated radiation
|
||||||
of wavelength lambda.</p>
|
of wavelength lambda.</p>
|
||||||
<p>The x-ray diffraction intensity, I, at each reciprocal lattice point, k,
|
<p>The x-ray diffraction intensity, I, at each reciprocal lattice point, k,
|
||||||
|
|
|
@ -152,9 +152,9 @@
|
||||||
<h2>Description</h2>
|
<h2>Description</h2>
|
||||||
<p>The <em>charmm</em> dihedral style uses the potential</p>
|
<p>The <em>charmm</em> dihedral style uses the potential</p>
|
||||||
<img alt="_images/dihedral_charmm.jpg" class="align-center" src="_images/dihedral_charmm.jpg" />
|
<img alt="_images/dihedral_charmm.jpg" class="align-center" src="_images/dihedral_charmm.jpg" />
|
||||||
<p>See <a class="reference internal" href="pair_charmm.html#mackerell"><span class="std std-ref">(MacKerell)</span></a> for a description of the CHARMM force
|
<p>See <a class="reference internal" href="special_bonds.html#mackerell"><span class="std std-ref">(MacKerell)</span></a> for a description of the CHARMM force
|
||||||
field. This dihedral style can also be used for the AMBER force field
|
field. This dihedral style can also be used for the AMBER force field
|
||||||
(see comment on weighting factors below). See <a class="reference internal" href="#cornell"><span class="std std-ref">(Cornell)</span></a>
|
(see comment on weighting factors below). See <a class="reference internal" href="special_bonds.html#cornell"><span class="std std-ref">(Cornell)</span></a>
|
||||||
for a description of the AMBER force field.</p>
|
for a description of the AMBER force field.</p>
|
||||||
<p>The following coefficients must be defined for each dihedral type via the
|
<p>The following coefficients must be defined for each dihedral type via the
|
||||||
<a class="reference internal" href="dihedral_coeff.html"><span class="doc">dihedral_coeff</span></a> command as in the example above, or in
|
<a class="reference internal" href="dihedral_coeff.html"><span class="doc">dihedral_coeff</span></a> command as in the example above, or in
|
||||||
|
|
|
@ -156,7 +156,7 @@ Eebt is an end-bond-torsion term, Eat is an angle-torsion term, Eaat
|
||||||
is an angle-angle-torsion term, and Ebb13 is a bond-bond-13 term.</p>
|
is an angle-angle-torsion term, and Ebb13 is a bond-bond-13 term.</p>
|
||||||
<p>Theta1 and theta2 are equilibrium angles and r1 r2 r3 are equilibrium
|
<p>Theta1 and theta2 are equilibrium angles and r1 r2 r3 are equilibrium
|
||||||
bond lengths.</p>
|
bond lengths.</p>
|
||||||
<p>See <a class="reference internal" href="pair_class2.html#sun"><span class="std std-ref">(Sun)</span></a> for a description of the COMPASS class2 force field.</p>
|
<p>See <a class="reference internal" href="pair_modify.html#sun"><span class="std std-ref">(Sun)</span></a> for a description of the COMPASS class2 force field.</p>
|
||||||
<p>Coefficients for the Ed, Embt, Eebt, Eat, Eaat, and Ebb13 formulas
|
<p>Coefficients for the Ed, Embt, Eebt, Eat, Eaat, and Ebb13 formulas
|
||||||
must be defined for each dihedral type via the
|
must be defined for each dihedral type via the
|
||||||
<a class="reference internal" href="dihedral_coeff.html"><span class="doc">dihedral_coeff</span></a> command as in the example above,
|
<a class="reference internal" href="dihedral_coeff.html"><span class="doc">dihedral_coeff</span></a> command as in the example above,
|
||||||
|
|
|
@ -217,7 +217,7 @@ atom’s rotation.</p>
|
||||||
<p>Distance units for displacements and the origin point of the <em>rotate</em>
|
<p>Distance units for displacements and the origin point of the <em>rotate</em>
|
||||||
style are determined by the setting of <em>box</em> or <em>lattice</em> for the
|
style are determined by the setting of <em>box</em> or <em>lattice</em> for the
|
||||||
<em>units</em> keyword. <em>Box</em> means distance units as defined by the
|
<em>units</em> keyword. <em>Box</em> means distance units as defined by the
|
||||||
<span class="xref doc">units</span> command - e.g. Angstroms for <em>real</em> units.
|
<a class="reference internal" href="units.html"><span class="doc">units</span></a> command - e.g. Angstroms for <em>real</em> units.
|
||||||
<em>Lattice</em> means distance units are in lattice spacings. The
|
<em>Lattice</em> means distance units are in lattice spacings. The
|
||||||
<a class="reference internal" href="lattice.html"><span class="doc">lattice</span></a> command must have been previously used to
|
<a class="reference internal" href="lattice.html"><span class="doc">lattice</span></a> command must have been previously used to
|
||||||
define the lattice spacing.</p>
|
define the lattice spacing.</p>
|
||||||
|
|
|
@ -587,7 +587,7 @@ mass. <em>Vx</em>, <em>vy</em>, <em>vz</em>, <em>fx</em>, <em>fy</em>, <em>fz</
|
||||||
atom velocity and force and atomic charge.</p>
|
atom velocity and force and atomic charge.</p>
|
||||||
<p>There are several options for outputting atom coordinates. The <em>x</em>,
|
<p>There are several options for outputting atom coordinates. The <em>x</em>,
|
||||||
<em>y</em>, <em>z</em> attributes write atom coordinates “unscaled”, in the
|
<em>y</em>, <em>z</em> attributes write atom coordinates “unscaled”, in the
|
||||||
appropriate distance <span class="xref doc">units</span> (Angstroms, sigma, etc). Use
|
appropriate distance <a class="reference internal" href="units.html"><span class="doc">units</span></a> (Angstroms, sigma, etc). Use
|
||||||
<em>xs</em>, <em>ys</em>, <em>zs</em> if you want the coordinates “scaled” to the box size,
|
<em>xs</em>, <em>ys</em>, <em>zs</em> if you want the coordinates “scaled” to the box size,
|
||||||
so that each value is 0.0 to 1.0. If the simulation box is triclinic
|
so that each value is 0.0 to 1.0. If the simulation box is triclinic
|
||||||
(tilted), then all atom coords will still be between 0.0 and 1.0. Use
|
(tilted), then all atom coords will still be between 0.0 and 1.0. Use
|
||||||
|
|
|
@ -312,7 +312,7 @@ atom type. <em>mass</em> is the atom mass. <em>vx</em>, <em>vy</em>, <em>vz</e
|
||||||
charge.</p>
|
charge.</p>
|
||||||
<p>There are several options for outputting atom coordinates. The <em>x</em>,
|
<p>There are several options for outputting atom coordinates. The <em>x</em>,
|
||||||
<em>y</em>, <em>z</em> attributes are used to write atom coordinates “unscaled”, in
|
<em>y</em>, <em>z</em> attributes are used to write atom coordinates “unscaled”, in
|
||||||
the appropriate distance <span class="xref doc">units</span> (Angstroms, sigma, etc).
|
the appropriate distance <a class="reference internal" href="units.html"><span class="doc">units</span></a> (Angstroms, sigma, etc).
|
||||||
Additionaly, you can use <em>xs</em>, <em>ys</em>, <em>zs</em> if you want to also save the
|
Additionaly, you can use <em>xs</em>, <em>ys</em>, <em>zs</em> if you want to also save the
|
||||||
coordinates “scaled” to the box size, so that each value is 0.0 to
|
coordinates “scaled” to the box size, so that each value is 0.0 to
|
||||||
1.0. If the simulation box is triclinic (tilted), then all atom
|
1.0. If the simulation box is triclinic (tilted), then all atom
|
||||||
|
|
|
@ -444,7 +444,7 @@ nanometer accuracy, e.g. for N = 1000, the coordinates are written to
|
||||||
<p>The <em>sfactor</em> and <em>tfactor</em> keywords only apply to the dump <em>xtc</em>
|
<p>The <em>sfactor</em> and <em>tfactor</em> keywords only apply to the dump <em>xtc</em>
|
||||||
style. They allow customization of the unit conversion factors used
|
style. They allow customization of the unit conversion factors used
|
||||||
when writing to XTC files. By default they are initialized for
|
when writing to XTC files. By default they are initialized for
|
||||||
whatever <span class="xref doc">units</span> style is being used, to write out
|
whatever <a class="reference internal" href="units.html"><span class="doc">units</span></a> style is being used, to write out
|
||||||
coordinates in nanometers and time in picoseconds. I.e. for <em>real</em>
|
coordinates in nanometers and time in picoseconds. I.e. for <em>real</em>
|
||||||
units, LAMMPS defines <em>sfactor</em> = 0.1 and <em>tfactor</em> = 0.001, since the
|
units, LAMMPS defines <em>sfactor</em> = 0.1 and <em>tfactor</em> = 0.001, since the
|
||||||
Angstroms and fmsec used by <em>real</em> units are 0.1 nm and 0.001 psec
|
Angstroms and fmsec used by <em>real</em> units are 0.1 nm and 0.001 psec
|
||||||
|
@ -542,7 +542,7 @@ that atoms of each type will be drawn in the image. The specified
|
||||||
<em>type</em> should be an integer from 1 to Ntypes. As with the <em>acolor</em>
|
<em>type</em> should be an integer from 1 to Ntypes. As with the <em>acolor</em>
|
||||||
keyword, a wildcard asterisk can be used as part of the <em>type</em>
|
keyword, a wildcard asterisk can be used as part of the <em>type</em>
|
||||||
argument to specify a range of atomt types. The specified <em>diam</em> is
|
argument to specify a range of atomt types. The specified <em>diam</em> is
|
||||||
the size in whatever distance <span class="xref doc">units</span> the input script is
|
the size in whatever distance <a class="reference internal" href="units.html"><span class="doc">units</span></a> the input script is
|
||||||
using, e.g. Angstroms.</p>
|
using, e.g. Angstroms.</p>
|
||||||
<hr class="docutils" />
|
<hr class="docutils" />
|
||||||
<p>The <em>amap</em> keyword can be used with the <a class="reference internal" href="dump_image.html"><span class="doc">dump image</span></a>
|
<p>The <em>amap</em> keyword can be used with the <a class="reference internal" href="dump_image.html"><span class="doc">dump image</span></a>
|
||||||
|
@ -687,7 +687,7 @@ set the diameter that bonds of each type will be drawn in the image.
|
||||||
The specified <em>type</em> should be an integer from 1 to Nbondtypes. As
|
The specified <em>type</em> should be an integer from 1 to Nbondtypes. As
|
||||||
with the <em>bcolor</em> keyword, a wildcard asterisk can be used as part of
|
with the <em>bcolor</em> keyword, a wildcard asterisk can be used as part of
|
||||||
the <em>type</em> argument to specify a range of bond types. The specified
|
the <em>type</em> argument to specify a range of bond types. The specified
|
||||||
<em>diam</em> is the size in whatever distance <span class="xref doc">units</span> you are
|
<em>diam</em> is the size in whatever distance <a class="reference internal" href="units.html"><span class="doc">units</span></a> you are
|
||||||
using, e.g. Angstroms.</p>
|
using, e.g. Angstroms.</p>
|
||||||
<hr class="docutils" />
|
<hr class="docutils" />
|
||||||
<p>The <em>bitrate</em> keyword can be used with the <a class="reference internal" href="dump_image.html"><span class="doc">dump movie</span></a> command to define the size of the resulting
|
<p>The <em>bitrate</em> keyword can be used with the <a class="reference internal" href="dump_image.html"><span class="doc">dump movie</span></a> command to define the size of the resulting
|
||||||
|
|
|
@ -193,7 +193,7 @@ measured from zhi and is set with the <em>extent</em> argument.</p>
|
||||||
<p>The <em>units</em> keyword determines the meaning of the distance units used
|
<p>The <em>units</em> keyword determines the meaning of the distance units used
|
||||||
to define a wall position, but only when a numeric constant is used.
|
to define a wall position, but only when a numeric constant is used.
|
||||||
A <em>box</em> value selects standard distance units as defined by the
|
A <em>box</em> value selects standard distance units as defined by the
|
||||||
<span class="xref doc">units</span> command, e.g. Angstroms for units = real or metal.
|
<a class="reference internal" href="units.html"><span class="doc">units</span></a> command, e.g. Angstroms for units = real or metal.
|
||||||
A <em>lattice</em> value means the distance units are in lattice spacings.
|
A <em>lattice</em> value means the distance units are in lattice spacings.
|
||||||
The <a class="reference internal" href="lattice.html"><span class="doc">lattice</span></a> command must have been previously used to
|
The <a class="reference internal" href="lattice.html"><span class="doc">lattice</span></a> command must have been previously used to
|
||||||
define the lattice spacings.</p>
|
define the lattice spacings.</p>
|
||||||
|
|
|
@ -293,7 +293,7 @@ an input value from that compute.</p>
|
||||||
each chunk, i.e. number/volume. The <em>density/mass</em> value means the
|
each chunk, i.e. number/volume. The <em>density/mass</em> value means the
|
||||||
mass density is computed for each chunk, i.e. total-mass/volume. The
|
mass density is computed for each chunk, i.e. total-mass/volume. The
|
||||||
output values are in units of 1/volume or density (mass/volume). See
|
output values are in units of 1/volume or density (mass/volume). See
|
||||||
the <span class="xref doc">units</span> command doc page for the definition of density
|
the <a class="reference internal" href="units.html"><span class="doc">units</span></a> command doc page for the definition of density
|
||||||
for each choice of units, e.g. gram/cm^3. If the chunks defined by
|
for each choice of units, e.g. gram/cm^3. If the chunks defined by
|
||||||
the <a class="reference internal" href="compute_chunk_atom.html"><span class="doc">compute chunk/atom</span></a> command are spatial
|
the <a class="reference internal" href="compute_chunk_atom.html"><span class="doc">compute chunk/atom</span></a> command are spatial
|
||||||
bins, the volume is the bin volume. Otherwise it is the volume of the
|
bins, the volume is the bin volume. Otherwise it is the volume of the
|
||||||
|
@ -475,11 +475,11 @@ coordinate. For <em>bin/cylinder</em>, Coord1 and Coord2 are used. Coord1
|
||||||
is the radial coordinate (away from the cylinder axis), and coord2 is
|
is the radial coordinate (away from the cylinder axis), and coord2 is
|
||||||
the coordinate along the cylinder axis.</p>
|
the coordinate along the cylinder axis.</p>
|
||||||
<p>Note that if the value of the <em>units</em> keyword used in the <a class="reference internal" href="compute_chunk_atom.html"><span class="doc">compute chunk/atom command</span></a> is <em>box</em> or <em>lattice</em>, the
|
<p>Note that if the value of the <em>units</em> keyword used in the <a class="reference internal" href="compute_chunk_atom.html"><span class="doc">compute chunk/atom command</span></a> is <em>box</em> or <em>lattice</em>, the
|
||||||
coordinate values will be in distance <span class="xref doc">units</span>. If the
|
coordinate values will be in distance <a class="reference internal" href="units.html"><span class="doc">units</span></a>. If the
|
||||||
value of the <em>units</em> keyword is <em>reduced</em>, the coordinate values will
|
value of the <em>units</em> keyword is <em>reduced</em>, the coordinate values will
|
||||||
be in unitless reduced units (0-1). This is not true for the Coord1 value
|
be in unitless reduced units (0-1). This is not true for the Coord1 value
|
||||||
of style <em>bin/sphere</em> or <em>bin/cylinder</em> which both represent radial
|
of style <em>bin/sphere</em> or <em>bin/cylinder</em> which both represent radial
|
||||||
dimensions. Those values are always in distance <span class="xref doc">units</span>.</p>
|
dimensions. Those values are always in distance <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||||
</div>
|
</div>
|
||||||
<hr class="docutils" />
|
<hr class="docutils" />
|
||||||
<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
|
<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
|
||||||
|
|
|
@ -345,7 +345,7 @@ each bin, i.e. a weighting of 1 for each atom. The <em>density/mass</em>
|
||||||
value means the mass density is computed in each bind, i.e. each atom
|
value means the mass density is computed in each bind, i.e. each atom
|
||||||
is weighted by its mass. The resulting density is normalized by the
|
is weighted by its mass. The resulting density is normalized by the
|
||||||
volume of the bin so that units of number/volume or density are
|
volume of the bin so that units of number/volume or density are
|
||||||
output. See the <span class="xref doc">units</span> command doc page for the
|
output. See the <a class="reference internal" href="units.html"><span class="doc">units</span></a> command doc page for the
|
||||||
definition of density for each choice of units, e.g. gram/cm^3.</p>
|
definition of density for each choice of units, e.g. gram/cm^3.</p>
|
||||||
<p>If a value begins with “<a href="#id1"><span class="problematic" id="id2">c_</span></a>”, a compute ID must follow which has been
|
<p>If a value begins with “<a href="#id1"><span class="problematic" id="id2">c_</span></a>”, a compute ID must follow which has been
|
||||||
previously defined in the input script. If no bracketed integer is
|
previously defined in the input script. If no bracketed integer is
|
||||||
|
@ -409,7 +409,7 @@ are coordinate value. For orthogonal simulation boxes, any of the 3
|
||||||
options may be used. For non-orthogonal (triclinic) simulation boxes,
|
options may be used. For non-orthogonal (triclinic) simulation boxes,
|
||||||
only the <em>reduced</em> option may be used.</p>
|
only the <em>reduced</em> option may be used.</p>
|
||||||
<p>A <em>box</em> value selects standard distance units as defined by the
|
<p>A <em>box</em> value selects standard distance units as defined by the
|
||||||
<span class="xref doc">units</span> command, e.g. Angstroms for units = real or metal.
|
<a class="reference internal" href="units.html"><span class="doc">units</span></a> command, e.g. Angstroms for units = real or metal.
|
||||||
A <em>lattice</em> value means the distance units are in lattice spacings.
|
A <em>lattice</em> value means the distance units are in lattice spacings.
|
||||||
The <a class="reference internal" href="lattice.html"><span class="doc">lattice</span></a> command must have been previously used to
|
The <a class="reference internal" href="lattice.html"><span class="doc">lattice</span></a> command must have been previously used to
|
||||||
define the lattice spacing. A <em>reduced</em> value means normalized
|
define the lattice spacing. A <em>reduced</em> value means normalized
|
||||||
|
|
|
@ -257,7 +257,7 @@ each bin, i.e. a weighting of 1 for each atom. The <em>density/mass</em>
|
||||||
value means the mass density is computed in each bin, i.e. each atom
|
value means the mass density is computed in each bin, i.e. each atom
|
||||||
is weighted by its mass. The resulting density is normalized by the
|
is weighted by its mass. The resulting density is normalized by the
|
||||||
volume of the bin so that units of number/volume or density are
|
volume of the bin so that units of number/volume or density are
|
||||||
output. See the <span class="xref doc">units</span> command doc page for the
|
output. See the <a class="reference internal" href="units.html"><span class="doc">units</span></a> command doc page for the
|
||||||
definition of density for each choice of units, e.g. gram/cm^3.
|
definition of density for each choice of units, e.g. gram/cm^3.
|
||||||
The bin volume will always be calculated in box units, independent
|
The bin volume will always be calculated in box units, independent
|
||||||
of the use of the <em>units</em> keyword in this command.</p>
|
of the use of the <em>units</em> keyword in this command.</p>
|
||||||
|
@ -323,7 +323,7 @@ simulation boxes, any of the 3 options may be used. For
|
||||||
non-orthogonal (triclinic) simulation boxes, only the <em>reduced</em> option
|
non-orthogonal (triclinic) simulation boxes, only the <em>reduced</em> option
|
||||||
may be used.</p>
|
may be used.</p>
|
||||||
<p>A <em>box</em> value selects standard distance units as defined by the
|
<p>A <em>box</em> value selects standard distance units as defined by the
|
||||||
<span class="xref doc">units</span> command, e.g. Angstroms for units = real or metal.
|
<a class="reference internal" href="units.html"><span class="doc">units</span></a> command, e.g. Angstroms for units = real or metal.
|
||||||
A <em>lattice</em> value means the distance units are in lattice spacings.
|
A <em>lattice</em> value means the distance units are in lattice spacings.
|
||||||
The <a class="reference internal" href="lattice.html"><span class="doc">lattice</span></a> command must have been previously used to
|
The <a class="reference internal" href="lattice.html"><span class="doc">lattice</span></a> command must have been previously used to
|
||||||
define the lattice spacing.</p>
|
define the lattice spacing.</p>
|
||||||
|
|
Some files were not shown because too many files have changed in this diff Show More
Loading…
Reference in New Issue