git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14970 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2016-05-09 20:20:41 +00:00
parent 04177fcd07
commit 7baaf2dfe2
31 changed files with 47 additions and 43 deletions

View File

@ -160,7 +160,7 @@ relations:</p>
U, dpdTheta, N_particles), which can be accessed by indices 1-5. See U, dpdTheta, N_particles), which can be accessed by indices 1-5. 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 <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> output options.</p>
<p>The vector values will be in energy and temperature <span class="xref doc">units</span>.</p> <p>The vector values will be in energy and 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>

View File

@ -177,7 +177,7 @@ vector values from a compute as input. See <a class="reference internal" href="
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
&#8220;intensive&#8221;. The scalar and vector values will be in distance and &#8220;intensive&#8221;. The scalar and vector values will be in distance and
distance^2 <span class="xref doc">units</span> respectively.</p> distance^2 <a class="reference internal" href="units.html"><span class="doc">units</span></a> respectively.</p>
</div> </div>
<div class="section" id="restrictions"> <div class="section" id="restrictions">
<h2>Restrictions</h2> <h2>Restrictions</h2>

View File

@ -209,7 +209,7 @@ input. See <a class="reference internal" href="Section_howto.html#howto-15"><sp
of LAMMPS output options.</p> of LAMMPS output options.</p>
<p>All the vector or array values calculated by this compute are <p>All the vector or array values calculated by this compute are
&#8220;intensive&#8221;. The vector or array values will be in distance &#8220;intensive&#8221;. The vector or array values will be in distance
<span class="xref doc">units</span>, since they are the square root of values <a class="reference internal" href="units.html"><span class="doc">units</span></a>, since they are the square root of values
represented by the formula above.</p> represented by the formula above.</p>
</div> </div>
<div class="section" id="restrictions"> <div class="section" id="restrictions">

View File

@ -212,9 +212,9 @@ the simulation. Note that if the compute is &#8220;all&#8221;, then the
appropriate volume to divide by is the simulation box volume. appropriate volume to divide by is the simulation box volume.
However, if a sub-group is used, it should be the volume containing However, if a sub-group is used, it should be the volume containing
those atoms.</p> those atoms.</p>
<p>The vector values will be in energy*velocity <span class="xref doc">units</span>. Once <p>The vector values will be in energy*velocity <a class="reference internal" href="units.html"><span class="doc">units</span></a>. Once
divided by a volume the units will be that of flux, namely divided by a volume the units will be that of flux, namely
energy/area/time <span class="xref doc">units</span></p> energy/area/time <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>

View File

@ -177,7 +177,7 @@ 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 &#8220;intensive&#8221;. The first vector value will be in <p>The vector values are &#8220;intensive&#8221;. The first vector value will be in
distance^2 <span class="xref doc">units</span>, the second is in distance^4 units, and distance^2 <a class="reference internal" href="units.html"><span class="doc">units</span></a>, the second is in distance^4 units, and
the 3rd is dimensionless.</p> the 3rd is dimensionless.</p>
</div> </div>
<div class="section" id="restrictions"> <div class="section" id="restrictions">

View File

@ -229,7 +229,7 @@ or vector values from a compute as input. See <a class="reference internal" hre
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
&#8220;intensive&#8221;. The scalar and vector values will be in pressure &#8220;intensive&#8221;. The scalar and vector values will be in pressure
<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>

View File

@ -246,7 +246,7 @@ accessed by indices 1-6 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 pressure*volume <p>The per-atom array values will be in pressure*volume
<span class="xref doc">units</span> as discussed above.</p> <a class="reference internal" href="units.html"><span class="doc">units</span></a> as discussed above.</p>
</div> </div>
<div class="section" id="restrictions"> <div class="section" id="restrictions">
<h2>Restrictions</h2> <h2>Restrictions</h2>

View File

@ -363,7 +363,7 @@ rotation.</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 specify the coordinates of the one particle created by the <em>single</em> to specify the coordinates of the one particle created by the <em>single</em>
style. A <em>box</em> value selects standard distance units as defined by style. 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 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 in lattice metal. A <em>lattice</em> value means the distance units are in lattice
spacings.</p> spacings.</p>
<hr class="docutils" /> <hr class="docutils" />

View File

@ -364,7 +364,7 @@ bodies, as discussed below. These particles can be drawn separately
if the <em>line</em>, <em>tri</em>, or <em>body</em> keywords are used.</p> if the <em>line</em>, <em>tri</em>, or <em>body</em> keywords are used.</p>
<p>The <em>adiam</em> keyword allows you to override the <em>diameter</em> setting to <p>The <em>adiam</em> keyword allows you to override the <em>diameter</em> setting to
set a single numeric <em>size</em>. All atoms will be drawn with that set a single numeric <em>size</em>. All atoms will be drawn with that
diameter, e.g. 1.5, which is in whatever distance <span class="xref doc">units</span> diameter, e.g. 1.5, which is in whatever distance <a class="reference internal" href="units.html"><span class="doc">units</span></a>
the input script defines, e.g. Angstroms.</p> the input script defines, e.g. Angstroms.</p>
<p>The <em>bond</em> keyword allows to you to alter how bonds are drawn. A bond <p>The <em>bond</em> keyword allows to you to alter how bonds are drawn. A bond
is only drawn if both atoms in the bond are being drawn due to being is only drawn if both atoms in the bond are being drawn due to being
@ -394,7 +394,7 @@ the <a class="reference internal" href="dump_modify.html"><span class="doc">dump
<em>none</em> as indicated above).</p> <em>none</em> as indicated above).</p>
<p>If a numeric value is specified, then all bonds will be drawn as <p>If a numeric value is specified, then all bonds will be drawn as
cylinders with that diameter, e.g. 1.0, which is in whatever distance cylinders with that diameter, e.g. 1.0, which is in whatever distance
<span class="xref doc">units</span> the input script defines, e.g. Angstroms.</p> <a class="reference internal" href="units.html"><span class="doc">units</span></a> the input script defines, e.g. Angstroms.</p>
<p>If <em>atom</em> is specified for the <em>width</em> value, then each bond <p>If <em>atom</em> is specified for the <em>width</em> value, then each bond
will be drawn with a width corresponding to the minimum diameter will be drawn with a width corresponding to the minimum diameter
of the 2 atoms in the bond.</p> of the 2 atoms in the bond.</p>
@ -420,7 +420,7 @@ mapping of types to colors is as follows:</p>
change this via the <a class="reference internal" href="dump_modify.html"><span class="doc">dump_modify</span></a> command.</p> change this via the <a class="reference internal" href="dump_modify.html"><span class="doc">dump_modify</span></a> command.</p>
<p>The line <em>width</em> can only be a numeric value, which specifies that all <p>The line <em>width</em> can only be a numeric value, which specifies that all
lines will be drawn as cylinders with that diameter, e.g. 1.0, which lines will be drawn as cylinders with that diameter, e.g. 1.0, which
is in whatever distance <span class="xref doc">units</span> the input script defines, is in whatever distance <a class="reference internal" href="units.html"><span class="doc">units</span></a> the input script defines,
e.g. Angstroms.</p> e.g. Angstroms.</p>
<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 <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
used to define particles as triangles, and will draw them as triangles used to define particles as triangles, and will draw them as triangles

View File

@ -240,11 +240,11 @@ particles will match the target values specified by Tstart/Tstop and
Pstart/Pstop.</p> Pstart/Pstop.</p>
<p>The equations of motion used are those of Shinoda et al in <p>The equations of motion used are those of Shinoda et al in
<a class="reference internal" href="pair_sdk.html#shinoda"><span class="std std-ref">(Shinoda)</span></a>, which combine the hydrostatic equations of <a class="reference internal" href="pair_sdk.html#shinoda"><span class="std std-ref">(Shinoda)</span></a>, which combine the hydrostatic equations of
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 Martyna, Tobias and Klein in <a class="reference internal" href="#martyna"><span class="std std-ref">(Martyna)</span></a> with the strain
energy proposed by Parrinello and Rahman in energy proposed by Parrinello and Rahman in
<a class="reference internal" href="fix_nh_eff.html#parrinello"><span class="std std-ref">(Parrinello)</span></a>. The time integration schemes closely <a class="reference internal" href="#parrinello"><span class="std std-ref">(Parrinello)</span></a>. The time integration schemes closely
follow the time-reversible measure-preserving Verlet and rRESPA follow the time-reversible measure-preserving Verlet and rRESPA
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> 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>
<hr class="docutils" /> <hr class="docutils" />
<p>The thermostat parameters for fix styles <em>nvt</em> and <em>npt</em> is specified <p>The thermostat parameters for fix styles <em>nvt</em> and <em>npt</em> is specified
using the <em>temp</em> keyword. Other thermostat-related keywords are using the <em>temp</em> keyword. Other thermostat-related keywords are
@ -257,7 +257,7 @@ ramped value during the run from <em>Tstart</em> to <em>Tstop</em>. The <em>Tda
parameter is specified in time units and determines how rapidly the parameter is specified in time units and determines how rapidly the
temperature is relaxed. For example, a value of 10.0 means to relax temperature is relaxed. For example, a value of 10.0 means to relax
the temperature in a timespan of (roughly) 10 time units (e.g. tau or the temperature in a timespan of (roughly) 10 time units (e.g. tau or
fmsec or psec - see the <span class="xref doc">units</span> command). The atoms in the fmsec or psec - see the <a class="reference internal" href="units.html"><span class="doc">units</span></a> command). The atoms in the
fix group are the only ones whose velocities and positions are updated fix group are the only ones whose velocities and positions are updated
by the velocity/position update portion of the integration.</p> by the velocity/position update portion of the integration.</p>
<div class="admonition note"> <div class="admonition note">
@ -267,7 +267,7 @@ of <em>Tdamp</em>. If <em>Tdamp</em> is too small, the temperature can fluctuat
wildly; if it is too large, the temperature will take a very long time wildly; if it is too large, the temperature will take a very long time
to equilibrate. A good choice for many models is a <em>Tdamp</em> of around to equilibrate. A good choice for many models is a <em>Tdamp</em> of around
100 timesteps. Note that this is NOT the same as 100 time units for 100 timesteps. Note that this is NOT the same as 100 time units for
most <span class="xref doc">units</span> settings.</p> most <a class="reference internal" href="units.html"><span class="doc">units</span></a> settings.</p>
</div> </div>
<hr class="docutils" /> <hr class="docutils" />
<p>The barostat parameters for fix styles <em>npt</em> and <em>nph</em> is specified <p>The barostat parameters for fix styles <em>npt</em> and <em>nph</em> is specified
@ -302,7 +302,7 @@ simulation box must be triclinic, even if its initial tilt factors are
<em>Tdamp</em> parameter, determining the time scale on which pressure is <em>Tdamp</em> parameter, determining the time scale on which pressure is
relaxed. For example, a value of 10.0 means to relax the pressure in relaxed. For example, a value of 10.0 means to relax the pressure in
a timespan of (roughly) 10 time units (e.g. tau or fmsec or psec - see a timespan of (roughly) 10 time units (e.g. tau or fmsec or psec - see
the <span class="xref doc">units</span> command).</p> the <a class="reference internal" href="units.html"><span class="doc">units</span></a> command).</p>
<div class="admonition note"> <div class="admonition note">
<p class="first admonition-title">Note</p> <p class="first admonition-title">Note</p>
<p class="last">A Nose-Hoover barostat will not work well for arbitrary values <p class="last">A Nose-Hoover barostat will not work well for arbitrary values
@ -311,7 +311,7 @@ fluctuate wildly; if it is too large, the pressure will take a very
long time to equilibrate. A good choice for many models is a <em>Pdamp</em> long time to equilibrate. A good choice for many models is a <em>Pdamp</em>
of around 1000 timesteps. However, note that <em>Pdamp</em> is specified in of around 1000 timesteps. However, note that <em>Pdamp</em> is specified in
time units, and that timesteps are NOT the same as time units for most time units, and that timesteps are NOT the same as time units for most
<span class="xref doc">units</span> settings.</p> <a class="reference internal" href="units.html"><span class="doc">units</span></a> settings.</p>
</div> </div>
<p>Regardless of what atoms are in the fix group (the only atoms which <p>Regardless of what atoms are in the fix group (the only atoms which
are time integrated), a global pressure or stress tensor is computed are time integrated), a global pressure or stress tensor is computed
@ -402,7 +402,7 @@ freedom. A value of 0 corresponds to no thermostatting of the
barostat variables.</p> barostat variables.</p>
<p>The <em>mtk</em> keyword controls whether or not the correction terms due to <p>The <em>mtk</em> keyword controls whether or not the correction terms due to
Martyna, Tuckerman, and Klein are included in the equations of motion Martyna, Tuckerman, and Klein are included in the equations of motion
<a class="reference internal" href="fix_rigid.html#martyna"><span class="std std-ref">(Martyna)</span></a>. Specifying <em>no</em> reproduces the original <a class="reference internal" href="#martyna"><span class="std std-ref">(Martyna)</span></a>. Specifying <em>no</em> reproduces the original
Hoover barostat, whose volume probability distribution function Hoover barostat, whose volume probability distribution function
differs from the true NPT and NPH ensembles by a factor of 1/V. Hence differs from the true NPT and NPH ensembles by a factor of 1/V. Hence
using <em>yes</em> is more correct, but in many cases the difference is using <em>yes</em> is more correct, but in many cases the difference is
@ -411,7 +411,7 @@ negligible.</p>
scheme at little extra cost. The initial and final updates of the scheme at little extra cost. The initial and final updates of the
thermostat variables are broken up into <em>tloop</em> substeps, each of thermostat variables are broken up into <em>tloop</em> substeps, each of
length <em>dt</em>/<em>tloop</em>. This corresponds to using a first-order length <em>dt</em>/<em>tloop</em>. This corresponds to using a first-order
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> 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>
does the same thing for the barostat thermostat.</p> does the same thing for the barostat thermostat.</p>
<p>The keyword <em>nreset</em> controls how often the reference dimensions used <p>The keyword <em>nreset</em> controls how often the reference dimensions used
to define the strain energy are reset. If this keyword is not used, to define the strain energy are reset. If this keyword is not used,

View File

@ -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 face position. In the variable case, the variable is assumed to
produce a value compatible with the <em>units</em> setting you specify.</p> 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 <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 spacings.</p> define the lattice spacings.</p>

View File

@ -2235,6 +2235,10 @@
<dt><a href="unfix.html#index-0">unfix</a> <dt><a href="unfix.html#index-0">unfix</a>
</dt> </dt>
<dt><a href="units.html#index-0">units</a>
</dt>
</dl></td> </dl></td>
</tr></table> </tr></table>

View File

@ -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 <p>These pair potentials require the <a class="reference internal" href="newton.html"><span class="doc">newton</span></a> setting to be
&#8220;on&#8221; for pair interactions.</p> &#8220;on&#8221; for pair interactions.</p>
<p>The CH.airebo and CH.airebo-m potential files provided with LAMMPS <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, 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 but you would need to create your own AIREBO or AIREBO-M potential file
with coefficients listed in the appropriate units, if your simulation with coefficients listed in the appropriate units, if your simulation

View File

@ -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 <p>These pair potentials require the <a class="reference internal" href="newton.html"><span class="doc">newtion</span></a> setting to be
&#8220;on&#8221; for pair interactions.</p> &#8220;on&#8221; for pair interactions.</p>
<p>The CdTe.bop and GaAs.bop potential files provided with LAMMPS (see the <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 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 to create your own BOP potential file with coefficients listed in the
appropriate units if your simulation does not use &#8220;metal&#8221; units.</p> appropriate units if your simulation does not use &#8220;metal&#8221; units.</p>

View File

@ -266,7 +266,7 @@ the <a class="reference internal" href="Section_start.html#start-3"><span class=
for pair interactions.</p> for pair interactions.</p>
<p>The COMB potentials in the <em>ffield.comb</em> and <em>ffield.comb3</em> files provided <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 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 units, but you would need to create your own COMB potential file with
coefficients listed in the appropriate units if your simulation coefficients listed in the appropriate units if your simulation
doesn&#8217;t use &#8220;metal&#8221; units.</p> doesn&#8217;t use &#8220;metal&#8221; units.</p>

View File

@ -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> 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 <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> 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> currently supported.</p>
</div> </div>
<div class="section" id="related-commands"> <div class="section" id="related-commands">

View File

@ -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 original serial EAM MD code, written by the EAM originators. Several
DYNAMO potential files for different metals are included in the DYNAMO potential files for different metals are included in the
&#8220;potentials&#8221; directory of the LAMMPS distribution. All of these files &#8220;potentials&#8221; 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"> <div class="admonition note">
<p class="first admonition-title">Note</p> <p class="first admonition-title">Note</p>
<p class="last">The <em>eam</em> style reads single-element EAM potentials in the <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> <li>line 3: Nrho, drho, Nr, dr, cutoff</li>
</ul> </ul>
<p>On line 2, all values but the mass are ignored by LAMMPS. The mass is <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 units. The cubic lattice constant is in Angstroms. On line 3, Nrho
and Nr are the number of tabulated values in the subsequent arrays, 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 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>embedding function F(rho) (Nrho values)</li>
<li>density function rho(r) (Nr values)</li> <li>density function rho(r) (Nr values)</li>
</ul> </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 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 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 rho arrays are unique to a single element and have the same format and

View File

@ -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 &#8220;on&#8221; <p>This pair style requires the <a class="reference internal" href="newton.html"><span class="doc">newton</span></a> setting to be &#8220;on&#8221;
for pair interactions.</p> for pair interactions.</p>
<p>The EDIP potential files provided with LAMMPS (see the potentials directory) <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 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 to create your own EDIP potential file with coefficients listed in the
appropriate units if your simulation doesn&#8217;t use &#8220;metal&#8221; units.</p> appropriate units if your simulation doesn&#8217;t use &#8220;metal&#8221; units.</p>

View File

@ -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> <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 <p>The overall electrostatics energy is given in Hartree units of energy
by default and can be modified by an energy-conversion constant, 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 cutoff Rc, given in Bohrs (by default), truncates the interaction
distance. The recommended cutoff for this pair style should follow distance. The recommended cutoff for this pair style should follow
the minimum image criterion, i.e. half of the minimum unit cell the minimum image criterion, i.e. half of the minimum unit cell

View File

@ -185,7 +185,7 @@ ASCII text file in a format described below. The &#8220;ffield.eim&#8221; file
included in the &#8220;potentials&#8221; directory of the LAMMPS distribution included in the &#8220;potentials&#8221; directory of the LAMMPS distribution
currently includes nine elements Li, Na, K, Rb, Cs, F, Cl, Br, and I. 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 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 <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 set in the pair_style or pair_coeff command; they are specified in the
EIM potential file itself. Likewise, the EIM potential file lists EIM potential file itself. Likewise, the EIM potential file lists

View File

@ -172,7 +172,7 @@ that implement MEAM potentials, such as the serial DYNAMO code and
Warp. Several MEAM potential files with parameters for different Warp. Several MEAM potential files with parameters for different
materials are included in the &#8220;potentials&#8221; directory of the LAMMPS materials are included in the &#8220;potentials&#8221; directory of the LAMMPS
distribution with a &#8221;.meam&#8221; suffix. All of these are parameterized in distribution with a &#8221;.meam&#8221; 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 <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 not set in the pair_style or pair_coeff command; they are specified in
the MEAM potential files themselves.</p> the MEAM potential files themselves.</p>

View File

@ -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 <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 &#8220;potentials&#8221; directory of the LAMMPS elements are included in the &#8220;potentials&#8221; directory of the LAMMPS
distribution and have a &#8221;.meam.spline&#8221; file suffix. All of these distribution and have a &#8221;.meam.spline&#8221; 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 <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 potentials are not set in the pair_style or pair_coeff command; they
are specified in the potential files themselves.</p> are specified in the potential files themselves.</p>

View File

@ -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 <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 &#8220;potentials&#8221; directory of the LAMMPS elements are included in the &#8220;potentials&#8221; directory of the LAMMPS
distribution and have a &#8221;.meam.sw.spline&#8221; file suffix. All of these distribution and have a &#8221;.meam.sw.spline&#8221; 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 <p>Note that unlike for other potentials, cutoffs for spline-based
MEAM+SW potentials are not set in the pair_style or pair_coeff MEAM+SW potentials are not set in the pair_style or pair_coeff
command; they are specified in the potential files themselves.</p> command; they are specified in the potential files themselves.</p>

View File

@ -275,7 +275,7 @@ if LAMMPS is built with that package. See the <a class="reference internal" hre
the &#8220;potentials&#8221; directory are written in Rydberg atomic units, with the &#8220;potentials&#8221; directory are written in Rydberg atomic units, with
energies in Rydbergs and distances in Bohr radii. The <em>mgpt</em> pair energies in Rydbergs and distances in Bohr radii. The <em>mgpt</em> pair
style converts Rydbergs to Hartrees to make the potential files 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 <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 for elemental bulk solids and liquids. This includes solids with
point and extended defects such as vacancies, interstitials, grain point and extended defects such as vacancies, interstitials, grain

View File

@ -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 <p>This pair potential requires the <a class="reference internal" href="newton.html"><span class="doc">newtion</span></a> setting to be
&#8220;on&#8221; for pair interactions.</p> &#8220;on&#8221; for pair interactions.</p>
<p>The potential files provided with LAMMPS (see the potentials <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 any LAMMPS units, but you would need to create your own potential
files.</p> files.</p>
</div> </div>

View File

@ -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 &#8220;on&#8221; <p>This pair style requires the <a class="reference internal" href="newton.html"><span class="doc">newton</span></a> setting to be &#8220;on&#8221;
for pair interactions.</p> for pair interactions.</p>
<p>The Stillinger-Weber potential files provided with LAMMPS (see the <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 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 to create your own SW potential file with coefficients listed in the
appropriate units if your simulation doesn&#8217;t use &#8220;metal&#8221; units.</p> appropriate units if your simulation doesn&#8217;t use &#8220;metal&#8221; units.</p>

View File

@ -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 &#8220;on&#8221; <p>This pair style requires the <a class="reference internal" href="newton.html"><span class="doc">newton</span></a> setting to be &#8220;on&#8221;
for pair interactions.</p> for pair interactions.</p>
<p>The Tersoff potential files provided with LAMMPS (see the potentials <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 use the Tersoff potential with any LAMMPS units, but you would need to
create your own Tersoff potential file with coefficients listed in the create your own Tersoff potential file with coefficients listed in the
appropriate units if your simulation doesn&#8217;t use &#8220;metal&#8221; units.</p> appropriate units if your simulation doesn&#8217;t use &#8220;metal&#8221; units.</p>

View File

@ -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 &#8220;on&#8221; <p>This pair style requires the <a class="reference internal" href="newton.html"><span class="doc">newton</span></a> setting to be &#8220;on&#8221;
for pair interactions.</p> for pair interactions.</p>
<p>The Tersoff/MOD potential files provided with LAMMPS (see the potentials <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 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 create your own Tersoff/MOD potential file with coefficients listed in the
appropriate units if your simulation doesn&#8217;t use &#8220;metal&#8221; units.</p> appropriate units if your simulation doesn&#8217;t use &#8220;metal&#8221; units.</p>

View File

@ -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 &#8220;on&#8221; <p>This pair style requires the <a class="reference internal" href="newton.html"><span class="doc">newton</span></a> setting to be &#8220;on&#8221;
for pair interactions.</p> for pair interactions.</p>
<p>The Tersoff/ZBL potential files provided with LAMMPS (see the <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 You can use the Tersoff potential with any LAMMPS units, but you would
need to create your own Tersoff potential file with coefficients need to create your own Tersoff potential file with coefficients
listed in the appropriate units if your simulation doesn&#8217;t use &#8220;metal&#8221; listed in the appropriate units if your simulation doesn&#8217;t use &#8220;metal&#8221;

View File

@ -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 &#8220;on&#8221; <p>This pair style requires the <a class="reference internal" href="newton.html"><span class="doc">newton</span></a> setting to be &#8220;on&#8221;
for pair interactions.</p> for pair interactions.</p>
<p>The Vashishta potential files provided with LAMMPS (see the <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 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 to create your own Vashishta potential file with coefficients listed in the
appropriate units if your simulation doesn&#8217;t use &#8220;metal&#8221; units.</p> appropriate units if your simulation doesn&#8217;t use &#8220;metal&#8221; units.</p>

View File

@ -186,7 +186,7 @@ be included in a pair_coeff command.</p>
screening function depend on the unit of distance. In the above screening function depend on the unit of distance. In the above
equation they are given for units of angstroms. LAMMPS will equation they are given for units of angstroms. LAMMPS will
automatically convert these values to the distance unit of the 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&#8217;s charge, e.g. 29.0 for always be given as multiples of a proton&#8217;s charge, e.g. 29.0 for
copper.</p> copper.</p>
</div> </div>