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This commit is contained in:
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04177fcd07
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7baaf2dfe2
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@ -160,7 +160,7 @@ relations:</p>
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U, dpdTheta, N_particles), which can be accessed by indices 1-5. See
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<a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">this section</span></a> for an overview of LAMMPS
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output options.</p>
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<p>The vector values will be in energy and temperature <span class="xref doc">units</span>.</p>
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<p>The vector values will be in energy and temperature <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
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</div>
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<div class="section" id="restrictions">
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<h2>Restrictions</h2>
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|
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@ -177,7 +177,7 @@ vector values from a compute as input. See <a class="reference internal" href="
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options.</p>
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<p>The scalar and vector values calculated by this compute are
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“intensive”. The scalar and vector values will be in distance and
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distance^2 <span class="xref doc">units</span> respectively.</p>
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distance^2 <a class="reference internal" href="units.html"><span class="doc">units</span></a> respectively.</p>
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</div>
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<div class="section" id="restrictions">
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<h2>Restrictions</h2>
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|
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@ -209,7 +209,7 @@ input. See <a class="reference internal" href="Section_howto.html#howto-15"><sp
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of LAMMPS output options.</p>
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<p>All the vector or array values calculated by this compute are
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“intensive”. The vector or array values will be in distance
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<span class="xref doc">units</span>, since they are the square root of values
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<a class="reference internal" href="units.html"><span class="doc">units</span></a>, since they are the square root of values
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represented by the formula above.</p>
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</div>
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<div class="section" id="restrictions">
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|
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@ -212,9 +212,9 @@ the simulation. Note that if the compute is “all”, then the
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appropriate volume to divide by is the simulation box volume.
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However, if a sub-group is used, it should be the volume containing
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those atoms.</p>
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<p>The vector values will be in energy*velocity <span class="xref doc">units</span>. Once
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<p>The vector values will be in energy*velocity <a class="reference internal" href="units.html"><span class="doc">units</span></a>. Once
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divided by a volume the units will be that of flux, namely
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energy/area/time <span class="xref doc">units</span></p>
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energy/area/time <a class="reference internal" href="units.html"><span class="doc">units</span></a></p>
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</div>
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<div class="section" id="restrictions">
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<h2>Restrictions</h2>
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|
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@ -177,7 +177,7 @@ accessed by indices 1-3 by any command that uses global vector values
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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
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options.</p>
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<p>The vector values are “intensive”. The first vector value will be in
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distance^2 <span class="xref doc">units</span>, the second is in distance^4 units, and
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distance^2 <a class="reference internal" href="units.html"><span class="doc">units</span></a>, the second is in distance^4 units, and
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the 3rd is dimensionless.</p>
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</div>
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<div class="section" id="restrictions">
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|
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@ -229,7 +229,7 @@ or vector values from a compute as input. See <a class="reference internal" hre
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options.</p>
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<p>The scalar and vector values calculated by this compute are
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“intensive”. The scalar and vector values will be in pressure
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<span class="xref doc">units</span>.</p>
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<a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
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</div>
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<div class="section" id="restrictions">
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<h2>Restrictions</h2>
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|
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@ -246,7 +246,7 @@ accessed by indices 1-6 by any command that uses per-atom values from
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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
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options.</p>
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<p>The per-atom array values will be in pressure*volume
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<span class="xref doc">units</span> as discussed above.</p>
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<a class="reference internal" href="units.html"><span class="doc">units</span></a> as discussed above.</p>
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</div>
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<div class="section" id="restrictions">
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<h2>Restrictions</h2>
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|
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@ -363,7 +363,7 @@ rotation.</p>
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<p>The <em>units</em> keyword determines the meaning of the distance units used
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to specify the coordinates of the one particle created by the <em>single</em>
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style. A <em>box</em> value selects standard distance units as defined by
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the <span class="xref doc">units</span> command, e.g. Angstroms for units = real or
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the <a class="reference internal" href="units.html"><span class="doc">units</span></a> command, e.g. Angstroms for units = real or
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metal. A <em>lattice</em> value means the distance units are in lattice
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spacings.</p>
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<hr class="docutils" />
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|
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@ -364,7 +364,7 @@ bodies, as discussed below. These particles can be drawn separately
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if the <em>line</em>, <em>tri</em>, or <em>body</em> keywords are used.</p>
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<p>The <em>adiam</em> keyword allows you to override the <em>diameter</em> setting to
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set a single numeric <em>size</em>. All atoms will be drawn with that
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diameter, e.g. 1.5, which is in whatever distance <span class="xref doc">units</span>
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diameter, e.g. 1.5, which is in whatever distance <a class="reference internal" href="units.html"><span class="doc">units</span></a>
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the input script defines, e.g. Angstroms.</p>
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<p>The <em>bond</em> keyword allows to you to alter how bonds are drawn. A bond
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is only drawn if both atoms in the bond are being drawn due to being
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@ -394,7 +394,7 @@ the <a class="reference internal" href="dump_modify.html"><span class="doc">dump
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<em>none</em> as indicated above).</p>
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<p>If a numeric value is specified, then all bonds will be drawn as
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cylinders with that diameter, e.g. 1.0, which is in whatever distance
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<span class="xref doc">units</span> the input script defines, e.g. Angstroms.</p>
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<a class="reference internal" href="units.html"><span class="doc">units</span></a> the input script defines, e.g. Angstroms.</p>
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<p>If <em>atom</em> is specified for the <em>width</em> value, then each bond
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will be drawn with a width corresponding to the minimum diameter
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of the 2 atoms in the bond.</p>
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|
@ -420,7 +420,7 @@ mapping of types to colors is as follows:</p>
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change this via the <a class="reference internal" href="dump_modify.html"><span class="doc">dump_modify</span></a> command.</p>
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<p>The line <em>width</em> can only be a numeric value, which specifies that all
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lines will be drawn as cylinders with that diameter, e.g. 1.0, which
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is in whatever distance <span class="xref doc">units</span> the input script defines,
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is in whatever distance <a class="reference internal" href="units.html"><span class="doc">units</span></a> the input script defines,
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e.g. Angstroms.</p>
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<p>The <em>tri</em> keyword can be used when <a class="reference internal" href="atom_style.html"><span class="doc">atom_style tri</span></a> is
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used to define particles as triangles, and will draw them as triangles
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@ -240,11 +240,11 @@ particles will match the target values specified by Tstart/Tstop and
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Pstart/Pstop.</p>
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<p>The equations of motion used are those of Shinoda et al in
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<a class="reference internal" href="pair_sdk.html#shinoda"><span class="std std-ref">(Shinoda)</span></a>, which combine the hydrostatic equations of
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Martyna, Tobias and Klein in <a class="reference internal" href="fix_rigid.html#martyna"><span class="std std-ref">(Martyna)</span></a> with the strain
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Martyna, Tobias and Klein in <a class="reference internal" href="#martyna"><span class="std std-ref">(Martyna)</span></a> with the strain
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energy proposed by Parrinello and Rahman in
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<a class="reference internal" href="fix_nh_eff.html#parrinello"><span class="std std-ref">(Parrinello)</span></a>. The time integration schemes closely
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<a class="reference internal" href="#parrinello"><span class="std std-ref">(Parrinello)</span></a>. The time integration schemes closely
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follow the time-reversible measure-preserving Verlet and rRESPA
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integrators derived by Tuckerman et al in <a class="reference internal" href="run_style.html#tuckerman"><span class="std std-ref">(Tuckerman)</span></a>.</p>
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integrators derived by Tuckerman et al in <a class="reference internal" href="fix_pimd.html#tuckerman"><span class="std std-ref">(Tuckerman)</span></a>.</p>
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<hr class="docutils" />
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<p>The thermostat parameters for fix styles <em>nvt</em> and <em>npt</em> is specified
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using the <em>temp</em> keyword. Other thermostat-related keywords are
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@ -257,7 +257,7 @@ ramped value during the run from <em>Tstart</em> to <em>Tstop</em>. The <em>Tda
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parameter is specified in time units and determines how rapidly the
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temperature is relaxed. For example, a value of 10.0 means to relax
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the temperature in a timespan of (roughly) 10 time units (e.g. tau or
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fmsec or psec - see the <span class="xref doc">units</span> command). The atoms in the
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fmsec or psec - see the <a class="reference internal" href="units.html"><span class="doc">units</span></a> command). The atoms in the
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fix group are the only ones whose velocities and positions are updated
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by the velocity/position update portion of the integration.</p>
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<div class="admonition note">
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@ -267,7 +267,7 @@ of <em>Tdamp</em>. If <em>Tdamp</em> is too small, the temperature can fluctuat
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wildly; if it is too large, the temperature will take a very long time
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to equilibrate. A good choice for many models is a <em>Tdamp</em> of around
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100 timesteps. Note that this is NOT the same as 100 time units for
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most <span class="xref doc">units</span> settings.</p>
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most <a class="reference internal" href="units.html"><span class="doc">units</span></a> settings.</p>
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</div>
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<hr class="docutils" />
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<p>The barostat parameters for fix styles <em>npt</em> and <em>nph</em> is specified
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@ -302,7 +302,7 @@ simulation box must be triclinic, even if its initial tilt factors are
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<em>Tdamp</em> parameter, determining the time scale on which pressure is
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relaxed. For example, a value of 10.0 means to relax the pressure in
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a timespan of (roughly) 10 time units (e.g. tau or fmsec or psec - see
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the <span class="xref doc">units</span> command).</p>
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the <a class="reference internal" href="units.html"><span class="doc">units</span></a> command).</p>
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<div class="admonition note">
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<p class="first admonition-title">Note</p>
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<p class="last">A Nose-Hoover barostat will not work well for arbitrary values
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|
@ -311,7 +311,7 @@ fluctuate wildly; if it is too large, the pressure will take a very
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long time to equilibrate. A good choice for many models is a <em>Pdamp</em>
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||||
of around 1000 timesteps. However, note that <em>Pdamp</em> is specified in
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time units, and that timesteps are NOT the same as time units for most
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||||
<span class="xref doc">units</span> settings.</p>
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||||
<a class="reference internal" href="units.html"><span class="doc">units</span></a> settings.</p>
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||||
</div>
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||||
<p>Regardless of what atoms are in the fix group (the only atoms which
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are time integrated), a global pressure or stress tensor is computed
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|
@ -402,7 +402,7 @@ freedom. A value of 0 corresponds to no thermostatting of the
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barostat variables.</p>
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<p>The <em>mtk</em> keyword controls whether or not the correction terms due to
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||||
Martyna, Tuckerman, and Klein are included in the equations of motion
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<a class="reference internal" href="fix_rigid.html#martyna"><span class="std std-ref">(Martyna)</span></a>. Specifying <em>no</em> reproduces the original
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||||
<a class="reference internal" href="#martyna"><span class="std std-ref">(Martyna)</span></a>. Specifying <em>no</em> reproduces the original
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Hoover barostat, whose volume probability distribution function
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||||
differs from the true NPT and NPH ensembles by a factor of 1/V. Hence
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using <em>yes</em> is more correct, but in many cases the difference is
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|
@ -411,7 +411,7 @@ negligible.</p>
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|||
scheme at little extra cost. The initial and final updates of the
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||||
thermostat variables are broken up into <em>tloop</em> substeps, each of
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length <em>dt</em>/<em>tloop</em>. This corresponds to using a first-order
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||||
Suzuki-Yoshida scheme <a class="reference internal" href="run_style.html#tuckerman"><span class="std std-ref">(Tuckerman)</span></a>. The keyword <em>ploop</em>
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||||
Suzuki-Yoshida scheme <a class="reference internal" href="fix_pimd.html#tuckerman"><span class="std std-ref">(Tuckerman)</span></a>. The keyword <em>ploop</em>
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does the same thing for the barostat thermostat.</p>
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||||
<p>The keyword <em>nreset</em> controls how often the reference dimensions used
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||||
to define the strain energy are reset. If this keyword is not used,
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||||
|
|
|
@ -294,7 +294,7 @@ variable is used. It is not relevant when EDGE is used to specify a
|
|||
face position. In the variable case, the variable is assumed to
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||||
produce a value compatible with the <em>units</em> setting you specify.</p>
|
||||
<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.
|
||||
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>
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||||
|
|
|
@ -2235,6 +2235,10 @@
|
|||
<dt><a href="unfix.html#index-0">unfix</a>
|
||||
</dt>
|
||||
|
||||
|
||||
<dt><a href="units.html#index-0">units</a>
|
||||
</dt>
|
||||
|
||||
</dl></td>
|
||||
</tr></table>
|
||||
|
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|
|
|
@ -299,7 +299,7 @@ for more info.</p>
|
|||
<p>These pair potentials require the <a class="reference internal" href="newton.html"><span class="doc">newton</span></a> setting to be
|
||||
“on” for pair interactions.</p>
|
||||
<p>The CH.airebo and CH.airebo-m potential files provided with LAMMPS
|
||||
(see the potentials directory) are parameterized for metal <span class="xref doc">units</span>.
|
||||
(see the potentials directory) are parameterized for metal <a class="reference internal" href="units.html"><span class="doc">units</span></a>.
|
||||
You can use the AIREBO, AIREBO-M or REBO potential with any LAMMPS units,
|
||||
but you would need to create your own AIREBO or AIREBO-M potential file
|
||||
with coefficients listed in the appropriate units, if your simulation
|
||||
|
|
|
@ -470,7 +470,7 @@ info.</p>
|
|||
<p>These pair potentials require the <a class="reference internal" href="newton.html"><span class="doc">newtion</span></a> setting to be
|
||||
“on” for pair interactions.</p>
|
||||
<p>The CdTe.bop and GaAs.bop potential files provided with LAMMPS (see the
|
||||
potentials directory) are parameterized for metal <span class="xref doc">units</span>.
|
||||
potentials directory) are parameterized for metal <a class="reference internal" href="units.html"><span class="doc">units</span></a>.
|
||||
You can use the BOP potential with any LAMMPS units, but you would need
|
||||
to create your own BOP potential file with coefficients listed in the
|
||||
appropriate units if your simulation does not use “metal” units.</p>
|
||||
|
|
|
@ -266,7 +266,7 @@ the <a class="reference internal" href="Section_start.html#start-3"><span class=
|
|||
for pair interactions.</p>
|
||||
<p>The COMB potentials in the <em>ffield.comb</em> and <em>ffield.comb3</em> files provided
|
||||
with LAMMPS (see the potentials directory) are parameterized for metal
|
||||
<span class="xref doc">units</span>. You can use the COMB potential with any LAMMPS
|
||||
<a class="reference internal" href="units.html"><span class="doc">units</span></a>. You can use the COMB potential with any LAMMPS
|
||||
units, but you would need to create your own COMB potential file with
|
||||
coefficients listed in the appropriate units if your simulation
|
||||
doesn’t use “metal” units.</p>
|
||||
|
|
|
@ -343,7 +343,7 @@ to be specified in an input script that reads a restart file.</p>
|
|||
only enabled if LAMMPS was built with that package. See the <a class="reference internal" href="Section_start.html#start-3"><span class="std std-ref">Making LAMMPS</span></a> section for more info.</p>
|
||||
<p>The <em>lj/sf/dipole/sf</em> style is part of the USER-MISC package. It is
|
||||
only enabled if LAMMPS was built with that package. See the <a class="reference internal" href="Section_start.html#start-3"><span class="std std-ref">Making LAMMPS</span></a> section for more info.</p>
|
||||
<p>Using dipole pair styles with <em>electron</em> <span class="xref doc">units</span> is not
|
||||
<p>Using dipole pair styles with <em>electron</em> <a class="reference internal" href="units.html"><span class="doc">units</span></a> is not
|
||||
currently supported.</p>
|
||||
</div>
|
||||
<div class="section" id="related-commands">
|
||||
|
|
|
@ -231,7 +231,7 @@ in a DYNAMO-style format which is described below. DYNAMO was the
|
|||
original serial EAM MD code, written by the EAM originators. Several
|
||||
DYNAMO potential files for different metals are included in the
|
||||
“potentials” directory of the LAMMPS distribution. All of these files
|
||||
are parameterized in terms of LAMMPS <span class="xref doc">metal units</span>.</p>
|
||||
are parameterized in terms of LAMMPS <a class="reference internal" href="units.html"><span class="doc">metal units</span></a>.</p>
|
||||
<div class="admonition note">
|
||||
<p class="first admonition-title">Note</p>
|
||||
<p class="last">The <em>eam</em> style reads single-element EAM potentials in the
|
||||
|
@ -301,7 +301,7 @@ file is formatted as follows:</p>
|
|||
<li>line 3: Nrho, drho, Nr, dr, cutoff</li>
|
||||
</ul>
|
||||
<p>On line 2, all values but the mass are ignored by LAMMPS. The mass is
|
||||
in mass <span class="xref doc">units</span>, e.g. mass number or grams/mole for metal
|
||||
in mass <a class="reference internal" href="units.html"><span class="doc">units</span></a>, e.g. mass number or grams/mole for metal
|
||||
units. The cubic lattice constant is in Angstroms. On line 3, Nrho
|
||||
and Nr are the number of tabulated values in the subsequent arrays,
|
||||
drho and dr are the spacing in density and distance space for the
|
||||
|
@ -395,7 +395,7 @@ element, each with the following format:</p>
|
|||
<li>embedding function F(rho) (Nrho values)</li>
|
||||
<li>density function rho(r) (Nr values)</li>
|
||||
</ul>
|
||||
<p>As with the <em>funcfl</em> files, only the mass (in mass <span class="xref doc">units</span>,
|
||||
<p>As with the <em>funcfl</em> files, only the mass (in mass <a class="reference internal" href="units.html"><span class="doc">units</span></a>,
|
||||
e.g. mass number or grams/mole for metal units) is used by LAMMPS from
|
||||
the 1st line. The cubic lattice constant is in Angstroms. The F and
|
||||
rho arrays are unique to a single element and have the same format and
|
||||
|
|
|
@ -248,7 +248,7 @@ section for more info on packages.</p>
|
|||
<p>This pair style requires the <a class="reference internal" href="newton.html"><span class="doc">newton</span></a> setting to be “on”
|
||||
for pair interactions.</p>
|
||||
<p>The EDIP potential files provided with LAMMPS (see the potentials directory)
|
||||
are parameterized for metal <span class="xref doc">units</span>.
|
||||
are parameterized for metal <a class="reference internal" href="units.html"><span class="doc">units</span></a>.
|
||||
You can use the SW potential with any LAMMPS units, but you would need
|
||||
to create your own EDIP potential file with coefficients listed in the
|
||||
appropriate units if your simulation doesn’t use “metal” units.</p>
|
||||
|
|
|
@ -225,7 +225,7 @@ r_ij to the distances between electrons. For additional details see
|
|||
<a class="reference internal" href="#jaramillo-botero"><span class="std std-ref">(Jaramillo-Botero)</span></a>.</p>
|
||||
<p>The overall electrostatics energy is given in Hartree units of energy
|
||||
by default and can be modified by an energy-conversion constant,
|
||||
according to the units chosen (see <span class="xref doc">electron_units</span>). The
|
||||
according to the units chosen (see <a class="reference internal" href="units.html"><span class="doc">electron_units</span></a>). The
|
||||
cutoff Rc, given in Bohrs (by default), truncates the interaction
|
||||
distance. The recommended cutoff for this pair style should follow
|
||||
the minimum image criterion, i.e. half of the minimum unit cell
|
||||
|
|
|
@ -185,7 +185,7 @@ ASCII text file in a format described below. The “ffield.eim” file
|
|||
included in the “potentials” directory of the LAMMPS distribution
|
||||
currently includes nine elements Li, Na, K, Rb, Cs, F, Cl, Br, and I.
|
||||
A system with any combination of these elements can be modeled. This
|
||||
file is parameterized in terms of LAMMPS <span class="xref doc">metal units</span>.</p>
|
||||
file is parameterized in terms of LAMMPS <a class="reference internal" href="units.html"><span class="doc">metal units</span></a>.</p>
|
||||
<p>Note that unlike other potentials, cutoffs for EIM potentials are not
|
||||
set in the pair_style or pair_coeff command; they are specified in the
|
||||
EIM potential file itself. Likewise, the EIM potential file lists
|
||||
|
|
|
@ -172,7 +172,7 @@ that implement MEAM potentials, such as the serial DYNAMO code and
|
|||
Warp. Several MEAM potential files with parameters for different
|
||||
materials are included in the “potentials” directory of the LAMMPS
|
||||
distribution with a ”.meam” suffix. All of these are parameterized in
|
||||
terms of LAMMPS <span class="xref doc">metal units</span>.</p>
|
||||
terms of LAMMPS <a class="reference internal" href="units.html"><span class="doc">metal units</span></a>.</p>
|
||||
<p>Note that unlike for other potentials, cutoffs for MEAM potentials are
|
||||
not set in the pair_style or pair_coeff command; they are specified in
|
||||
the MEAM potential files themselves.</p>
|
||||
|
|
|
@ -157,7 +157,7 @@ in a parameter file which is specified by the
|
|||
<a class="reference internal" href="pair_coeff.html"><span class="doc">pair_coeff</span></a> command. Parameter files for different
|
||||
elements are included in the “potentials” directory of the LAMMPS
|
||||
distribution and have a ”.meam.spline” file suffix. All of these
|
||||
files are parameterized in terms of LAMMPS <span class="xref doc">metal units</span>.</p>
|
||||
files are parameterized in terms of LAMMPS <a class="reference internal" href="units.html"><span class="doc">metal units</span></a>.</p>
|
||||
<p>Note that unlike for other potentials, cutoffs for spline-based MEAM
|
||||
potentials are not set in the pair_style or pair_coeff command; they
|
||||
are specified in the potential files themselves.</p>
|
||||
|
|
|
@ -161,7 +161,7 @@ in a parameter file which is specified by the
|
|||
<a class="reference internal" href="pair_coeff.html"><span class="doc">pair_coeff</span></a> command. Parameter files for different
|
||||
elements are included in the “potentials” directory of the LAMMPS
|
||||
distribution and have a ”.meam.sw.spline” file suffix. All of these
|
||||
files are parameterized in terms of LAMMPS <span class="xref doc">metal units</span>.</p>
|
||||
files are parameterized in terms of LAMMPS <a class="reference internal" href="units.html"><span class="doc">metal units</span></a>.</p>
|
||||
<p>Note that unlike for other potentials, cutoffs for spline-based
|
||||
MEAM+SW potentials are not set in the pair_style or pair_coeff
|
||||
command; they are specified in the potential files themselves.</p>
|
||||
|
|
|
@ -275,7 +275,7 @@ if LAMMPS is built with that package. See the <a class="reference internal" hre
|
|||
the “potentials” directory are written in Rydberg atomic units, with
|
||||
energies in Rydbergs and distances in Bohr radii. The <em>mgpt</em> pair
|
||||
style converts Rydbergs to Hartrees to make the potential files
|
||||
compatible with LAMMPS electron <span class="xref doc">units</span>.</p>
|
||||
compatible with LAMMPS electron <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||
<p>The form of E_tot used in the <em>mgpt</em> pair style is only appropriate
|
||||
for elemental bulk solids and liquids. This includes solids with
|
||||
point and extended defects such as vacancies, interstitials, grain
|
||||
|
|
|
@ -296,7 +296,7 @@ LAMMPS was built with that package (which it is by default). See the
|
|||
<p>This pair potential requires the <a class="reference internal" href="newton.html"><span class="doc">newtion</span></a> setting to be
|
||||
“on” for pair interactions.</p>
|
||||
<p>The potential files provided with LAMMPS (see the potentials
|
||||
directory) are parameterized for metal <span class="xref doc">units</span>. You can use
|
||||
directory) are parameterized for metal <a class="reference internal" href="units.html"><span class="doc">units</span></a>. You can use
|
||||
any LAMMPS units, but you would need to create your own potential
|
||||
files.</p>
|
||||
</div>
|
||||
|
|
|
@ -305,7 +305,7 @@ the <a class="reference internal" href="Section_start.html#start-3"><span class=
|
|||
<p>This pair style requires the <a class="reference internal" href="newton.html"><span class="doc">newton</span></a> setting to be “on”
|
||||
for pair interactions.</p>
|
||||
<p>The Stillinger-Weber potential files provided with LAMMPS (see the
|
||||
potentials directory) are parameterized for metal <span class="xref doc">units</span>.
|
||||
potentials directory) are parameterized for metal <a class="reference internal" href="units.html"><span class="doc">units</span></a>.
|
||||
You can use the SW potential with any LAMMPS units, but you would need
|
||||
to create your own SW potential file with coefficients listed in the
|
||||
appropriate units if your simulation doesn’t use “metal” units.</p>
|
||||
|
|
|
@ -332,7 +332,7 @@ the <a class="reference internal" href="Section_start.html#start-3"><span class=
|
|||
<p>This pair style requires the <a class="reference internal" href="newton.html"><span class="doc">newton</span></a> setting to be “on”
|
||||
for pair interactions.</p>
|
||||
<p>The Tersoff potential files provided with LAMMPS (see the potentials
|
||||
directory) are parameterized for metal <span class="xref doc">units</span>. You can
|
||||
directory) are parameterized for metal <a class="reference internal" href="units.html"><span class="doc">units</span></a>. You can
|
||||
use the Tersoff potential with any LAMMPS units, but you would need to
|
||||
create your own Tersoff potential file with coefficients listed in the
|
||||
appropriate units if your simulation doesn’t use “metal” units.</p>
|
||||
|
|
|
@ -267,7 +267,7 @@ the <a class="reference internal" href="Section_start.html#start-3"><span class=
|
|||
<p>This pair style requires the <a class="reference internal" href="newton.html"><span class="doc">newton</span></a> setting to be “on”
|
||||
for pair interactions.</p>
|
||||
<p>The Tersoff/MOD potential files provided with LAMMPS (see the potentials
|
||||
directory) are parameterized for metal <span class="xref doc">units</span>. You can
|
||||
directory) are parameterized for metal <a class="reference internal" href="units.html"><span class="doc">units</span></a>. You can
|
||||
use the Tersoff/MOD potential with any LAMMPS units, but you would need to
|
||||
create your own Tersoff/MOD potential file with coefficients listed in the
|
||||
appropriate units if your simulation doesn’t use “metal” units.</p>
|
||||
|
|
|
@ -332,7 +332,7 @@ the <a class="reference internal" href="Section_start.html#start-3"><span class=
|
|||
<p>This pair style requires the <a class="reference internal" href="newton.html"><span class="doc">newton</span></a> setting to be “on”
|
||||
for pair interactions.</p>
|
||||
<p>The Tersoff/ZBL potential files provided with LAMMPS (see the
|
||||
potentials directory) are parameterized for metal <span class="xref doc">units</span>.
|
||||
potentials directory) are parameterized for metal <a class="reference internal" href="units.html"><span class="doc">units</span></a>.
|
||||
You can use the Tersoff potential with any LAMMPS units, but you would
|
||||
need to create your own Tersoff potential file with coefficients
|
||||
listed in the appropriate units if your simulation doesn’t use “metal”
|
||||
|
|
|
@ -303,7 +303,7 @@ the <a class="reference internal" href="Section_start.html#start-3"><span class=
|
|||
<p>This pair style requires the <a class="reference internal" href="newton.html"><span class="doc">newton</span></a> setting to be “on”
|
||||
for pair interactions.</p>
|
||||
<p>The Vashishta potential files provided with LAMMPS (see the
|
||||
potentials directory) are parameterized for metal <span class="xref doc">units</span>.
|
||||
potentials directory) are parameterized for metal <a class="reference internal" href="units.html"><span class="doc">units</span></a>.
|
||||
You can use the Vashishta potential with any LAMMPS units, but you would need
|
||||
to create your own Vashishta potential file with coefficients listed in the
|
||||
appropriate units if your simulation doesn’t use “metal” units.</p>
|
||||
|
|
|
@ -186,7 +186,7 @@ be included in a pair_coeff command.</p>
|
|||
screening function depend on the unit of distance. In the above
|
||||
equation they are given for units of angstroms. LAMMPS will
|
||||
automatically convert these values to the distance unit of the
|
||||
specified LAMMPS <span class="xref doc">units</span> setting. The values of Z should
|
||||
specified LAMMPS <a class="reference internal" href="units.html"><span class="doc">units</span></a> setting. The values of Z should
|
||||
always be given as multiples of a proton’s charge, e.g. 29.0 for
|
||||
copper.</p>
|
||||
</div>
|
||||
|
|
Loading…
Reference in New Issue