forked from lijiext/lammps
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3740 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
parent
29be0109ee
commit
367138eb64
|
@ -49,9 +49,6 @@ shake</A> or <A HREF = "delete_bonds.html">delete_bonds</A> commands) by
|
|||
setting their angle type negative are written into the file, but their
|
||||
energy will be 0.0.
|
||||
</P>
|
||||
<P>The output <I>theta</I> will be in degrees. The output <I>eng</I> will be in
|
||||
energy <A HREF = "units.html">units</A>.
|
||||
</P>
|
||||
<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
|
||||
from one timestep to the next. The only consistency that is
|
||||
|
@ -74,6 +71,9 @@ uses local values from a compute as input. See <A HREF = "Section_howto.html#4_
|
|||
section</A> for an overview of LAMMPS output
|
||||
options.
|
||||
</P>
|
||||
<P>The output for <I>theta</I> will be in degrees. The output for <I>eng</I> will
|
||||
be in energy <A HREF = "units.html">units</A>.
|
||||
</P>
|
||||
<P><B>Restrictions:</B> none
|
||||
</P>
|
||||
<P><B>Related commands:</B>
|
||||
|
|
|
@ -41,9 +41,6 @@ shake"_fix_shake.html or "delete_bonds"_delete_bonds.html commands) by
|
|||
setting their angle type negative are written into the file, but their
|
||||
energy will be 0.0.
|
||||
|
||||
The output {theta} will be in degrees. The output {eng} will be in
|
||||
energy "units"_units.html.
|
||||
|
||||
Note that as atoms migrate from processor to processor, there will be
|
||||
no consistent ordering of the entries within the local vector or array
|
||||
from one timestep to the next. The only consistency that is
|
||||
|
@ -66,6 +63,9 @@ uses local values from a compute as input. See "this
|
|||
section"_Section_howto.html#4_15 for an overview of LAMMPS output
|
||||
options.
|
||||
|
||||
The output for {theta} will be in degrees. The output for {eng} will
|
||||
be in energy "units"_units.html.
|
||||
|
||||
[Restrictions:] none
|
||||
|
||||
[Related commands:]
|
||||
|
|
|
@ -48,9 +48,6 @@ have been turned off (see the <A HREF = "fix_shake.html">fix shake</A> or
|
|||
<A HREF = "delete_bonds.html">delete_bonds</A> commands) by setting their bond type
|
||||
negative are written into the file, but their energy will be 0.0.
|
||||
</P>
|
||||
<P>The output <I>dist</I> will be in distance <A HREF = "units.html">units</A>. The output
|
||||
<I>eng</I> will be in energy <A HREF = "units.html">units</A>.
|
||||
</P>
|
||||
<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
|
||||
from one timestep to the next. The only consistency that is
|
||||
|
@ -73,6 +70,9 @@ uses local values from a compute as input. See <A HREF = "Section_howto.html#4_
|
|||
section</A> for an overview of LAMMPS output
|
||||
options.
|
||||
</P>
|
||||
<P>The output for <I>dist</I> will be in distance <A HREF = "units.html">units</A>. The
|
||||
output for <I>eng</I> will be in energy <A HREF = "units.html">units</A>.
|
||||
</P>
|
||||
<P><B>Restrictions:</B> none
|
||||
</P>
|
||||
<P><B>Related commands:</B>
|
||||
|
|
|
@ -40,9 +40,6 @@ have been turned off (see the "fix shake"_fix_shake.html or
|
|||
"delete_bonds"_delete_bonds.html commands) by setting their bond type
|
||||
negative are written into the file, but their energy will be 0.0.
|
||||
|
||||
The output {dist} will be in distance "units"_units.html. The output
|
||||
{eng} will be in energy "units"_units.html.
|
||||
|
||||
Note that as atoms migrate from processor to processor, there will be
|
||||
no consistent ordering of the entries within the local vector or array
|
||||
from one timestep to the next. The only consistency that is
|
||||
|
@ -65,6 +62,9 @@ uses local values from a compute as input. See "this
|
|||
section"_Section_howto.html#4_15 for an overview of LAMMPS output
|
||||
options.
|
||||
|
||||
The output for {dist} will be in distance "units"_units.html. The
|
||||
output for {eng} will be in energy "units"_units.html.
|
||||
|
||||
[Restrictions:] none
|
||||
|
||||
[Related commands:]
|
||||
|
|
|
@ -40,7 +40,7 @@ and <A HREF = "#Tsuzuki">(Tsuzuki)</A>.
|
|||
<LI>unknown = 5
|
||||
</UL>
|
||||
<P>The value of the CNA pattern will be 0 for atoms not in the specified
|
||||
compute group. Note that normally a CNA calculation should only be be
|
||||
compute group. Note that normally a CNA calculation should only be
|
||||
performed on mono-component systems.
|
||||
</P>
|
||||
<P>The CNA calculation can be sensitive to the specified cutoff value.
|
||||
|
@ -80,6 +80,9 @@ any command that uses per-atom values from a compute as input. See
|
|||
<A HREF = "Section_howto.html#4_15">this section</A> for an overview of LAMMPS
|
||||
output options.
|
||||
</P>
|
||||
<P>The output values in the per-atom vector will be a number from 0 to 5,
|
||||
as explained above.
|
||||
</P>
|
||||
<P><B>Restrictions:</B> none
|
||||
</P>
|
||||
<P><B>Related commands:</B>
|
||||
|
|
|
@ -37,7 +37,7 @@ icosohedral = 4
|
|||
unknown = 5 :ul
|
||||
|
||||
The value of the CNA pattern will be 0 for atoms not in the specified
|
||||
compute group. Note that normally a CNA calculation should only be be
|
||||
compute group. Note that normally a CNA calculation should only be
|
||||
performed on mono-component systems.
|
||||
|
||||
The CNA calculation can be sensitive to the specified cutoff value.
|
||||
|
@ -77,6 +77,9 @@ any command that uses per-atom values from a compute as input. See
|
|||
"this section"_Section_howto.html#4_15 for an overview of LAMMPS
|
||||
output options.
|
||||
|
||||
The output values in the per-atom vector will be a number from 0 to 5,
|
||||
as explained above.
|
||||
|
||||
[Restrictions:] none
|
||||
|
||||
[Related commands:]
|
||||
|
|
|
@ -58,6 +58,8 @@ for an overview of LAMMPS output options.
|
|||
<P>The vector values are "intensive", meaning they are independent of the
|
||||
number of atoms in the simulation.
|
||||
</P>
|
||||
<P>The vector values will be in distance <A HREF = "units.html">units</A>.
|
||||
</P>
|
||||
<P><B>Restrictions:</B> none
|
||||
</P>
|
||||
<P><B>Related commands:</B>
|
||||
|
|
|
@ -55,6 +55,8 @@ for an overview of LAMMPS output options.
|
|||
The vector values are "intensive", meaning they are independent of the
|
||||
number of atoms in the simulation.
|
||||
|
||||
The vector values will be in distance "units"_units.html.
|
||||
|
||||
[Restrictions:] none
|
||||
|
||||
[Related commands:]
|
||||
|
|
|
@ -69,6 +69,8 @@ output options.
|
|||
<P>The array values are "intensive", meaning they are independent of the
|
||||
number of atoms in the simulation.
|
||||
</P>
|
||||
<P>The array values will be in distance <A HREF = "units.html">units</A>.
|
||||
</P>
|
||||
<P><B>Restrictions:</B> none
|
||||
</P>
|
||||
<P><B>Related commands:</B>
|
||||
|
|
|
@ -66,6 +66,8 @@ output options.
|
|||
The array values are "intensive", meaning they are independent of the
|
||||
number of atoms in the simulation.
|
||||
|
||||
The array values will be in distance "units"_units.html.
|
||||
|
||||
[Restrictions:] none
|
||||
|
||||
[Related commands:]
|
||||
|
|
|
@ -49,6 +49,9 @@ any command that uses per-atom values from a compute as input. See
|
|||
<A HREF = "Section_howto.html#4_15">this section</A> for an overview of LAMMPS
|
||||
output options.
|
||||
</P>
|
||||
<P>The per-atom vector values will be a number >= 0.0, as explained
|
||||
above.
|
||||
</P>
|
||||
<P><B>Restrictions:</B> none
|
||||
</P>
|
||||
<P><B>Related commands:</B> none
|
||||
|
|
|
@ -46,6 +46,9 @@ any command that uses per-atom values from a compute as input. See
|
|||
"this section"_Section_howto.html#4_15 for an overview of LAMMPS
|
||||
output options.
|
||||
|
||||
The per-atom vector values will be a number >= 0.0, as explained
|
||||
above.
|
||||
|
||||
[Restrictions:] none
|
||||
|
||||
[Related commands:] none
|
||||
|
|
|
@ -40,6 +40,9 @@ any command that uses per-atom values from a compute as input. See
|
|||
<A HREF = "Section_howto.html#4_15">this section</A> for an overview of LAMMPS
|
||||
output options.
|
||||
</P>
|
||||
<P>The per-atom vector values will be a number >= 0.0, as explained
|
||||
above.
|
||||
</P>
|
||||
<P><B>Restrictions:</B>
|
||||
</P>
|
||||
<P>The <I>damage/atom</I> style is part of the "peri" package. It is only
|
||||
|
|
|
@ -37,6 +37,9 @@ any command that uses per-atom values from a compute as input. See
|
|||
"this section"_Section_howto.html#4_15 for an overview of LAMMPS
|
||||
output options.
|
||||
|
||||
The per-atom vector values will be a number >= 0.0, as explained
|
||||
above.
|
||||
|
||||
[Restrictions:]
|
||||
|
||||
The {damage/atom} style is part of the "peri" package. It is only
|
||||
|
|
|
@ -42,8 +42,6 @@ the atoms owned on a processor and their dihedrals. A dihedral will
|
|||
only be included if all 4 atoms in the dihedral are in the specified
|
||||
compute group.
|
||||
</P>
|
||||
<P>The output <I>phi</I> will be in degrees.
|
||||
</P>
|
||||
<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
|
||||
from one timestep to the next. The only consistency that is
|
||||
|
@ -66,6 +64,8 @@ uses local values from a compute as input. See <A HREF = "Section_howto.html#4_
|
|||
section</A> for an overview of LAMMPS output
|
||||
options.
|
||||
</P>
|
||||
<P>The output for <I>phi</I> will be in degrees.
|
||||
</P>
|
||||
<P><B>Restrictions:</B> none
|
||||
</P>
|
||||
<P><B>Related commands:</B>
|
||||
|
|
|
@ -34,8 +34,6 @@ the atoms owned on a processor and their dihedrals. A dihedral will
|
|||
only be included if all 4 atoms in the dihedral are in the specified
|
||||
compute group.
|
||||
|
||||
The output {phi} will be in degrees.
|
||||
|
||||
Note that as atoms migrate from processor to processor, there will be
|
||||
no consistent ordering of the entries within the local vector or array
|
||||
from one timestep to the next. The only consistency that is
|
||||
|
@ -58,6 +56,8 @@ uses local values from a compute as input. See "this
|
|||
section"_Section_howto.html#4_15 for an overview of LAMMPS output
|
||||
options.
|
||||
|
||||
The output for {phi} will be in degrees.
|
||||
|
||||
[Restrictions:] none
|
||||
|
||||
[Related commands:]
|
||||
|
|
|
@ -79,6 +79,8 @@ accessed by indices 1-4 by any command that uses per-atom values from
|
|||
a compute as input. See <A HREF = "Section_howto.html#4_15">this section</A> for an
|
||||
overview of LAMMPS output options.
|
||||
</P>
|
||||
<P>The per-atom array values will be in distance <A HREF = "units.html">units</A>.
|
||||
</P>
|
||||
<P><B>Restrictions:</B> none
|
||||
</P>
|
||||
<P><B>Related commands:</B>
|
||||
|
|
|
@ -76,6 +76,8 @@ accessed by indices 1-4 by any command that uses per-atom values from
|
|||
a compute as input. See "this section"_Section_howto.html#4_15 for an
|
||||
overview of LAMMPS output options.
|
||||
|
||||
The per-atom array values will be in distance "units"_units.html.
|
||||
|
||||
[Restrictions:] none
|
||||
|
||||
[Related commands:]
|
||||
|
|
|
@ -45,6 +45,8 @@ LAMMPS output options.
|
|||
<P>The scalar value calculated by this compute is "extensive", meaning it
|
||||
it scales with the number of atoms in the simulation.
|
||||
</P>
|
||||
<P>The scalar value will be in energy <A HREF = "units.html">units</A>.
|
||||
</P>
|
||||
<P><B>Restrictions:</B>
|
||||
</P>
|
||||
<P>This compute requires that particles be represented as extended
|
||||
|
|
|
@ -42,6 +42,8 @@ LAMMPS output options.
|
|||
The scalar value calculated by this compute is "extensive", meaning it
|
||||
it scales with the number of atoms in the simulation.
|
||||
|
||||
The scalar value will be in energy "units"_units.html.
|
||||
|
||||
[Restrictions:]
|
||||
|
||||
This compute requires that particles be represented as extended
|
||||
|
|
|
@ -44,6 +44,8 @@ LAMMPS output options.
|
|||
<P>The scalar value calculated by this compute is "extensive", meaning it
|
||||
it scales with the number of atoms in the simulation.
|
||||
</P>
|
||||
<P>The scalar value will be in energy <A HREF = "units.html">units</A>.
|
||||
</P>
|
||||
<P><B>Restrictions:</B>
|
||||
</P>
|
||||
<P>This compute requires that atoms store angular velocity (omega) as
|
||||
|
|
|
@ -41,6 +41,8 @@ LAMMPS output options.
|
|||
The scalar value calculated by this compute is "extensive", meaning it
|
||||
it scales with the number of atoms in the simulation.
|
||||
|
||||
The scalar value will be in energy "units"_units.html.
|
||||
|
||||
[Restrictions:]
|
||||
|
||||
This compute requires that atoms store angular velocity (omega) as
|
||||
|
|
|
@ -46,6 +46,8 @@ LAMMPS output options.
|
|||
<P>The scalar value calculated by this compute is "intensive", meaning it
|
||||
is independent of the number of atoms in the simulation.
|
||||
</P>
|
||||
<P>The scalar value will be a 0 or 1 as explained above.
|
||||
</P>
|
||||
<P><B>Restrictions:</B>
|
||||
</P>
|
||||
<P>This command can only be used if LAMMPS was built with the "prd"
|
||||
|
|
|
@ -43,6 +43,8 @@ LAMMPS output options.
|
|||
The scalar value calculated by this compute is "intensive", meaning it
|
||||
is independent of the number of atoms in the simulation.
|
||||
|
||||
The scalar value will be a 0 or 1 as explained above.
|
||||
|
||||
[Restrictions:]
|
||||
|
||||
This command can only be used if LAMMPS was built with the "prd"
|
||||
|
|
|
@ -52,6 +52,9 @@ options.
|
|||
"extensive", meaning they scale with the number of atoms in the
|
||||
simulation.
|
||||
</P>
|
||||
<P>The scalar value will be in energy <A HREF = "units.html">units</A>. The vector
|
||||
values will be in force <A HREF = "units.html">units</A>.
|
||||
</P>
|
||||
<P><B>Restrictions:</B>
|
||||
</P>
|
||||
<P>Only pairwise interactions, as defined by the
|
||||
|
|
|
@ -49,6 +49,9 @@ Both the scalar and vector values calculated by this compute are
|
|||
"extensive", meaning they scale with the number of atoms in the
|
||||
simulation.
|
||||
|
||||
The scalar value will be in energy "units"_units.html. The vector
|
||||
values will be in force "units"_units.html.
|
||||
|
||||
[Restrictions:]
|
||||
|
||||
Only pairwise interactions, as defined by the
|
||||
|
|
|
@ -55,6 +55,8 @@ LAMMPS output options.
|
|||
<P>The scalar value calculated by this compute is "intensive", meaning it
|
||||
is independent of the number of atoms in the simulation.
|
||||
</P>
|
||||
<P>The scalar value will be in distance <A HREF = "units.html">units</A>.
|
||||
</P>
|
||||
<P><B>Restrictions:</B> none
|
||||
</P>
|
||||
<P><B>Related commands:</B>
|
||||
|
|
|
@ -52,6 +52,8 @@ LAMMPS output options.
|
|||
The scalar value calculated by this compute is "intensive", meaning it
|
||||
is independent of the number of atoms in the simulation.
|
||||
|
||||
The scalar value will be in distance "units"_units.html.
|
||||
|
||||
[Restrictions:] none
|
||||
|
||||
[Related commands:]
|
||||
|
|
|
@ -68,6 +68,8 @@ options.
|
|||
<P>The vector values calculated by this compute are "intensive", meaning
|
||||
it is independent of the number of atoms in the simulation.
|
||||
</P>
|
||||
<P>The vector values will be in distance <A HREF = "units.html">units</A>.
|
||||
</P>
|
||||
<P><B>Restrictions:</B> none
|
||||
</P>
|
||||
<P><B>Related commands:</B> none
|
||||
|
|
|
@ -65,6 +65,8 @@ options.
|
|||
The vector values calculated by this compute are "intensive", meaning
|
||||
it is independent of the number of atoms in the simulation.
|
||||
|
||||
The vector values will be in distance "units"_units.html.
|
||||
|
||||
[Restrictions:] none
|
||||
|
||||
[Related commands:] none
|
||||
|
|
|
@ -64,10 +64,14 @@ as bond, angle, etc.
|
|||
</PRE>
|
||||
<P>The second term of the heat flux equation for J is calculated by
|
||||
compute heat/flux for pairwise interactions for any I,J pair where one
|
||||
of the 2 atoms in is the compute group. It can be output every so
|
||||
many timesteps (e.g. via the thermo_style custom command). Then as
|
||||
post-processing steps, an autocorrelation can be performed, its
|
||||
integral estimated, and the Green-Kubo formula evaluated.
|
||||
of the 2 atoms in is the compute group.
|
||||
</P>
|
||||
<HR>
|
||||
|
||||
<P>These quantities can be output every so many timesteps (e.g. via the
|
||||
thermo_style custom command). Then as post-processing steps, an
|
||||
autocorrelation can be performed, its integral estimated, and the
|
||||
Green-Kubo formula evaluated.
|
||||
</P>
|
||||
<P>Here is an example of this procedure. First a LAMMPS input script for
|
||||
solid Ar is appended below. A Python script
|
||||
|
@ -102,6 +106,8 @@ LAMMPS output options.
|
|||
they scale with the number of atoms in the simulation. They should be
|
||||
divided by the appropriate volume to get a flux.
|
||||
</P>
|
||||
<P>The vector values will be in energy*velocity <A HREF = "units.html">units</A>.
|
||||
</P>
|
||||
<P><B>Restrictions:</B>
|
||||
</P>
|
||||
<P>Only pairwise interactions, as defined by the pair_style command, are
|
||||
|
|
|
@ -61,10 +61,14 @@ compute myPE all pe/atom pair :pre
|
|||
|
||||
The second term of the heat flux equation for J is calculated by
|
||||
compute heat/flux for pairwise interactions for any I,J pair where one
|
||||
of the 2 atoms in is the compute group. It can be output every so
|
||||
many timesteps (e.g. via the thermo_style custom command). Then as
|
||||
post-processing steps, an autocorrelation can be performed, its
|
||||
integral estimated, and the Green-Kubo formula evaluated.
|
||||
of the 2 atoms in is the compute group.
|
||||
|
||||
:line
|
||||
|
||||
These quantities can be output every so many timesteps (e.g. via the
|
||||
thermo_style custom command). Then as post-processing steps, an
|
||||
autocorrelation can be performed, its integral estimated, and the
|
||||
Green-Kubo formula evaluated.
|
||||
|
||||
Here is an example of this procedure. First a LAMMPS input script for
|
||||
solid Ar is appended below. A Python script
|
||||
|
@ -99,6 +103,8 @@ The vector values calculated by this compute are "extensive", meaning
|
|||
they scale with the number of atoms in the simulation. They should be
|
||||
divided by the appropriate volume to get a flux.
|
||||
|
||||
The vector values will be in energy*velocity "units"_units.html.
|
||||
|
||||
[Restrictions:]
|
||||
|
||||
Only pairwise interactions, as defined by the pair_style command, are
|
||||
|
|
|
@ -42,8 +42,6 @@ the atoms owned on a processor and their impropers. An improper will
|
|||
only be included if all 4 atoms in the improper are in the specified
|
||||
compute group.
|
||||
</P>
|
||||
<P>The output <I>chi</I> will be in degrees.
|
||||
</P>
|
||||
<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
|
||||
from one timestep to the next. The only consistency that is
|
||||
|
@ -66,6 +64,8 @@ uses local values from a compute as input. See <A HREF = "Section_howto.html#4_
|
|||
section</A> for an overview of LAMMPS output
|
||||
options.
|
||||
</P>
|
||||
<P>The output for <I>chi</I> will be in degrees.
|
||||
</P>
|
||||
<P><B>Restrictions:</B> none
|
||||
</P>
|
||||
<P><B>Related commands:</B>
|
||||
|
|
|
@ -34,8 +34,6 @@ the atoms owned on a processor and their impropers. An improper will
|
|||
only be included if all 4 atoms in the improper are in the specified
|
||||
compute group.
|
||||
|
||||
The output {chi} will be in degrees.
|
||||
|
||||
Note that as atoms migrate from processor to processor, there will be
|
||||
no consistent ordering of the entries within the local vector or array
|
||||
from one timestep to the next. The only consistency that is
|
||||
|
@ -58,6 +56,8 @@ uses local values from a compute as input. See "this
|
|||
section"_Section_howto.html#4_15 for an overview of LAMMPS output
|
||||
options.
|
||||
|
||||
The output for {chi} will be in degrees.
|
||||
|
||||
[Restrictions:] none
|
||||
|
||||
[Related commands:]
|
||||
|
|
|
@ -53,6 +53,8 @@ LAMMPS output options.
|
|||
<P>The scalar value calculated by this compute is "extensive", meaning it
|
||||
it scales with the number of atoms in the simulation.
|
||||
</P>
|
||||
<P>The scalar value will be in energy <A HREF = "units.html">units</A>.
|
||||
</P>
|
||||
<P><B>Restrictions:</B> none
|
||||
</P>
|
||||
<P><B>Related commands:</B>
|
||||
|
|
|
@ -50,6 +50,8 @@ LAMMPS output options.
|
|||
The scalar value calculated by this compute is "extensive", meaning it
|
||||
it scales with the number of atoms in the simulation.
|
||||
|
||||
The scalar value will be in energy "units"_units.html.
|
||||
|
||||
[Restrictions:] none
|
||||
|
||||
[Related commands:]
|
||||
|
|
|
@ -40,6 +40,8 @@ any command that uses per-atom values from a compute as input. See
|
|||
<A HREF = "Section_howto.html#4_15">this section</A> for an overview of LAMMPS
|
||||
output options.
|
||||
</P>
|
||||
<P>The per-atom vector values will be in energy <A HREF = "units.html">units</A>.
|
||||
</P>
|
||||
<P><B>Restrictions:</B> none
|
||||
</P>
|
||||
<P><B>Related commands:</B>
|
||||
|
|
|
@ -37,6 +37,8 @@ any command that uses per-atom values from a compute as input. See
|
|||
"this section"_Section_howto.html#4_15 for an overview of LAMMPS
|
||||
output options.
|
||||
|
||||
The per-atom vector values will be in energy "units"_units.html.
|
||||
|
||||
[Restrictions:] none
|
||||
|
||||
[Related commands:]
|
||||
|
|
|
@ -98,6 +98,8 @@ for an overview of LAMMPS output options.
|
|||
<P>The vector values are "intensive", meaning they are independent of the
|
||||
number of atoms in the simulation.
|
||||
</P>
|
||||
<P>The vector values will be in distance^2 <A HREF = "units.html">units</A>.
|
||||
</P>
|
||||
<P><B>Restrictions:</B> none
|
||||
</P>
|
||||
<P><B>Related commands:</B>
|
||||
|
|
|
@ -90,6 +90,8 @@ for an overview of LAMMPS output options.
|
|||
The vector values are "intensive", meaning they are independent of the
|
||||
number of atoms in the simulation.
|
||||
|
||||
The vector values will be in distance^2 "units"_units.html.
|
||||
|
||||
[Restrictions:] none
|
||||
|
||||
[Related commands:]
|
||||
|
|
|
@ -87,6 +87,8 @@ options.
|
|||
<P>The array values are "intensive", meaning they are independent of the
|
||||
number of atoms in the simulation.
|
||||
</P>
|
||||
<P>The array values will be in distance^2 <A HREF = "units.html">units</A>.
|
||||
</P>
|
||||
<P><B>Restrictions:</B> none
|
||||
</P>
|
||||
<P><B>Related commands:</B>
|
||||
|
|
|
@ -84,6 +84,8 @@ options.
|
|||
The array values are "intensive", meaning they are independent of the
|
||||
number of atoms in the simulation.
|
||||
|
||||
The array values will be in distance^2 "units"_units.html.
|
||||
|
||||
[Restrictions:] none
|
||||
|
||||
[Related commands:]
|
||||
|
|
|
@ -25,7 +25,7 @@
|
|||
|
||||
<PRE> <I>dist</I> = tabulate pairwise distances
|
||||
<I>eng</I> = tablutate pairwise energies
|
||||
<I>eng</I> = tablutate pairwise forces
|
||||
<I>force</I> = tablutate pairwise forces
|
||||
</PRE>
|
||||
|
||||
</UL>
|
||||
|
@ -74,6 +74,10 @@ uses local values from a compute as input. See <A HREF = "Section_howto.html#4_
|
|||
section</A> for an overview of LAMMPS output
|
||||
options.
|
||||
</P>
|
||||
<P>The output for <I>dist</I> will be in distance <A HREF = "units.html">units</A>. The
|
||||
output for <I>eng</I> will be in energy <A HREF = "units.html">units</A>. The output for
|
||||
<I>force</I> will be in force <A HREF = "units.html">units</A>.
|
||||
</P>
|
||||
<P><B>Restrictions:</B> none
|
||||
</P>
|
||||
<P><B>Related commands:</B>
|
||||
|
|
|
@ -18,7 +18,7 @@ zero or more keywords may be appended :l
|
|||
keyword = {dist} or {eng} or {force} :l
|
||||
{dist} = tabulate pairwise distances
|
||||
{eng} = tablutate pairwise energies
|
||||
{eng} = tablutate pairwise forces :pre
|
||||
{force} = tablutate pairwise forces :pre
|
||||
:ule
|
||||
|
||||
[Examples:]
|
||||
|
@ -66,6 +66,10 @@ uses local values from a compute as input. See "this
|
|||
section"_Section_howto.html#4_15 for an overview of LAMMPS output
|
||||
options.
|
||||
|
||||
The output for {dist} will be in distance "units"_units.html. The
|
||||
output for {eng} will be in energy "units"_units.html. The output for
|
||||
{force} will be in force "units"_units.html.
|
||||
|
||||
[Restrictions:] none
|
||||
|
||||
[Related commands:]
|
||||
|
|
|
@ -64,6 +64,8 @@ overview of LAMMPS output options.
|
|||
<P>The scalar value calculated by this compute is "extensive", meaning it
|
||||
it scales with the number of atoms in the simulation.
|
||||
</P>
|
||||
<P>The scalar value will be in energy <A HREF = "units.html">units</A>.
|
||||
</P>
|
||||
<P><B>Restrictions:</B> none
|
||||
</P>
|
||||
<P><B>Related commands:</B>
|
||||
|
|
|
@ -61,6 +61,8 @@ overview of LAMMPS output options.
|
|||
The scalar value calculated by this compute is "extensive", meaning it
|
||||
it scales with the number of atoms in the simulation.
|
||||
|
||||
The scalar value will be in energy "units"_units.html.
|
||||
|
||||
[Restrictions:] none
|
||||
|
||||
[Related commands:]
|
||||
|
|
|
@ -70,6 +70,8 @@ any command that uses per-atom values from a compute as input. See
|
|||
<A HREF = "Section_howto.html#4_15">this section</A> for an overview of LAMMPS
|
||||
output options.
|
||||
</P>
|
||||
<P>The per-atom vector values will be in energy <A HREF = "units.html">units</A>.
|
||||
</P>
|
||||
<P><B>Restrictions:</B>
|
||||
</P>
|
||||
<P><B>Related commands:</B>
|
||||
|
|
|
@ -67,6 +67,8 @@ any command that uses per-atom values from a compute as input. See
|
|||
"this section"_Section_howto.html#4_15 for an overview of LAMMPS
|
||||
output options.
|
||||
|
||||
The per-atom vector values will be in energy "units"_units.html.
|
||||
|
||||
[Restrictions:]
|
||||
|
||||
[Related commands:]
|
||||
|
|
|
@ -97,6 +97,8 @@ options.
|
|||
"intensive", meaning they are independent of the number of atoms in
|
||||
the simulation.
|
||||
</P>
|
||||
<P>The scalar and vector values will be in pressure <A HREF = "units.html">units</A>.
|
||||
</P>
|
||||
<P><B>Restrictions:</B> none
|
||||
</P>
|
||||
<P><B>Related commands:</B>
|
||||
|
|
|
@ -94,6 +94,8 @@ The scalar and vector values calculated by this compute are
|
|||
"intensive", meaning they are independent of the number of atoms in
|
||||
the simulation.
|
||||
|
||||
The scalar and vector values will be in pressure "units"_units.html.
|
||||
|
||||
[Restrictions:] none
|
||||
|
||||
[Related commands:]
|
||||
|
|
|
@ -85,6 +85,10 @@ per-atom values from a compute as input. See <A HREF = "Section_howto.html#4_15
|
|||
section</A> for an overview of LAMMPS output
|
||||
options.
|
||||
</P>
|
||||
<P>The vector or array values will be in whatever <A HREF = "units.html">units</A> the
|
||||
corresponding attribute is in, e.g. velocity units for vx, charge
|
||||
units for q, etc.
|
||||
</P>
|
||||
<P><B>Restrictions:</B> none
|
||||
</P>
|
||||
<P><B>Related commands:</B>
|
||||
|
|
|
@ -78,6 +78,10 @@ per-atom values from a compute as input. See "this
|
|||
section"_Section_howto.html#4_15 for an overview of LAMMPS output
|
||||
options.
|
||||
|
||||
The vector or array values will be in whatever "units"_units.html the
|
||||
corresponding attribute is in, e.g. velocity units for vx, charge
|
||||
units for q, etc.
|
||||
|
||||
[Restrictions:] none
|
||||
|
||||
[Related commands:]
|
||||
|
|
|
@ -118,6 +118,9 @@ that uses local values from a compute as input. See <A HREF = "Section_howto.ht
|
|||
section</A> for an overview of LAMMPS output
|
||||
options.
|
||||
</P>
|
||||
<P>The vector or array values will be integers that correspond to the
|
||||
specified attribute.
|
||||
</P>
|
||||
<P><B>Restrictions:</B> none
|
||||
</P>
|
||||
<P><B>Related commands:</B>
|
||||
|
|
|
@ -111,6 +111,9 @@ that uses local values from a compute as input. See "this
|
|||
section"_Section_howto.html#4_15 for an overview of LAMMPS output
|
||||
options.
|
||||
|
||||
The vector or array values will be integers that correspond to the
|
||||
specified attribute.
|
||||
|
||||
[Restrictions:] none
|
||||
|
||||
[Related commands:]
|
||||
|
|
|
@ -60,6 +60,9 @@ command that uses global values from a compute as input. See <A HREF = "Section
|
|||
section</A> for an overview of LAMMPS output
|
||||
options.
|
||||
</P>
|
||||
<P>The vector or array values will be integers that correspond to the
|
||||
specified attribute.
|
||||
</P>
|
||||
<P><B>Restrictions:</B> none
|
||||
</P>
|
||||
<P><B>Related commands:</B> none
|
||||
|
|
|
@ -52,6 +52,9 @@ command that uses global values from a compute as input. See "this
|
|||
section"_Section_howto.html#4_15 for an overview of LAMMPS output
|
||||
options.
|
||||
|
||||
The vector or array values will be integers that correspond to the
|
||||
specified attribute.
|
||||
|
||||
[Restrictions:] none
|
||||
|
||||
[Related commands:] none
|
||||
|
|
|
@ -115,6 +115,11 @@ output options.
|
|||
they are normalized, meaning they are independent of the number of
|
||||
atoms in the simulation.
|
||||
</P>
|
||||
<P>The first column of array values will be in distance
|
||||
<A HREF = "units.html">units</A>. The g(r) columns of array values are normalized
|
||||
numbers >= 0.0. The coordination number columns of array values are
|
||||
also numbers >= 0.0.
|
||||
</P>
|
||||
<P><B>Restrictions:</B>
|
||||
</P>
|
||||
<P>The RDF is not computed for distances longer than the force cutoff,
|
||||
|
|
|
@ -112,6 +112,11 @@ The array values calculated by this compute are all "intensive", since
|
|||
they are normalized, meaning they are independent of the number of
|
||||
atoms in the simulation.
|
||||
|
||||
The first column of array values will be in distance
|
||||
"units"_units.html. The g(r) columns of array values are normalized
|
||||
numbers >= 0.0. The coordination number columns of array values are
|
||||
also numbers >= 0.0.
|
||||
|
||||
[Restrictions:]
|
||||
|
||||
The RDF is not computed for distances longer than the force cutoff,
|
||||
|
|
|
@ -176,6 +176,9 @@ compute are "extensive", meaning they scale with the number of atoms
|
|||
in the simulation. For <I>min</I> or <I>max</I> or <I>ave</I> modes, the value(s)
|
||||
are intensive.
|
||||
</P>
|
||||
<P>The scalar or vector values will be in whatever <A HREF = "units.html">units</A> the
|
||||
quantities being reduced are in.
|
||||
</P>
|
||||
<P><B>Restrictions:</B> none
|
||||
</P>
|
||||
<P><B>Related commands:</B>
|
||||
|
|
|
@ -163,6 +163,9 @@ compute are "extensive", meaning they scale with the number of atoms
|
|||
in the simulation. For {min} or {max} or {ave} modes, the value(s)
|
||||
are intensive.
|
||||
|
||||
The scalar or vector values will be in whatever "units"_units.html the
|
||||
quantities being reduced are in.
|
||||
|
||||
[Restrictions:] none
|
||||
|
||||
[Related commands:]
|
||||
|
|
|
@ -105,6 +105,9 @@ accessed by indices 1-6 by any command that uses per-atom values from
|
|||
a compute as input. See <A HREF = "Section_howto.html#4_15">this section</A> for an
|
||||
overview of LAMMPS output options.
|
||||
</P>
|
||||
<P>The per-atom array values will be in whatever <A HREF = "units.html">units</A> the
|
||||
quantities being reduced are in.
|
||||
</P>
|
||||
<P><B>Restrictions:</B> none
|
||||
</P>
|
||||
<P><B>Related commands:</B>
|
||||
|
|
|
@ -102,6 +102,9 @@ accessed by indices 1-6 by any command that uses per-atom values from
|
|||
a compute as input. See "this section"_Section_howto.html#4_15 for an
|
||||
overview of LAMMPS output options.
|
||||
|
||||
The per-atom array values will be in whatever "units"_units.html the
|
||||
quantities being reduced are in.
|
||||
|
||||
[Restrictions:] none
|
||||
|
||||
[Related commands:]
|
||||
|
|
|
@ -78,6 +78,9 @@ is independent of the number of atoms in the simulation. The vector
|
|||
values are "extensive", meaning they scale with the number of atoms in
|
||||
the simulation.
|
||||
</P>
|
||||
<P>The scalar value will be in temperature <A HREF = "units.html">units</A>. The
|
||||
vector values will be in energy <A HREF = "units.html">units</A>.
|
||||
</P>
|
||||
<P><B>Restrictions:</B> none
|
||||
</P>
|
||||
<P><B>Related commands:</B>
|
||||
|
|
|
@ -75,6 +75,9 @@ is independent of the number of atoms in the simulation. The vector
|
|||
values are "extensive", meaning they scale with the number of atoms in
|
||||
the simulation.
|
||||
|
||||
The scalar value will be in temperature "units"_units.html. The
|
||||
vector values will be in energy "units"_units.html.
|
||||
|
||||
[Restrictions:] none
|
||||
|
||||
[Related commands:]
|
||||
|
|
|
@ -111,6 +111,9 @@ is independent of the number of atoms in the simulation. The vector
|
|||
values are "extensive", meaning they scale with the number of atoms in
|
||||
the simulation.
|
||||
</P>
|
||||
<P>The scalar value will be in temperature <A HREF = "units.html">units</A>. The
|
||||
vector values will be in energy <A HREF = "units.html">units</A>.
|
||||
</P>
|
||||
<P><B>Restrictions:</B>
|
||||
</P>
|
||||
<P>This compute requires that particles be represented as extended
|
||||
|
|
|
@ -108,6 +108,9 @@ is independent of the number of atoms in the simulation. The vector
|
|||
values are "extensive", meaning they scale with the number of atoms in
|
||||
the simulation.
|
||||
|
||||
The scalar value will be in temperature "units"_units.html. The
|
||||
vector values will be in energy "units"_units.html.
|
||||
|
||||
[Restrictions:]
|
||||
|
||||
This compute requires that particles be represented as extended
|
||||
|
|
|
@ -86,6 +86,9 @@ is independent of the number of atoms in the simulation. The vector
|
|||
values are "extensive", meaning they scale with the number of atoms in
|
||||
the simulation.
|
||||
</P>
|
||||
<P>The scalar value will be in temperature <A HREF = "units.html">units</A>. The
|
||||
vector values will be in energy <A HREF = "units.html">units</A>.
|
||||
</P>
|
||||
<P><B>Restrictions:</B> none
|
||||
</P>
|
||||
<P><B>Related commands:</B>
|
||||
|
|
|
@ -83,6 +83,9 @@ is independent of the number of atoms in the simulation. The vector
|
|||
values are "extensive", meaning they scale with the number of atoms in
|
||||
the simulation.
|
||||
|
||||
The scalar value will be in temperature "units"_units.html. The
|
||||
vector values will be in energy "units"_units.html.
|
||||
|
||||
[Restrictions:] none
|
||||
|
||||
[Related commands:]
|
||||
|
|
|
@ -110,6 +110,9 @@ is independent of the number of atoms in the simulation. The vector
|
|||
values are "extensive", meaning they scale with the number of atoms in
|
||||
the simulation.
|
||||
</P>
|
||||
<P>The scalar value will be in temperature <A HREF = "units.html">units</A>. The
|
||||
vector values will be in energy <A HREF = "units.html">units</A>.
|
||||
</P>
|
||||
<P><B>Restrictions:</B> none
|
||||
</P>
|
||||
<P><B>Related commands:</B>
|
||||
|
|
|
@ -107,6 +107,9 @@ is independent of the number of atoms in the simulation. The vector
|
|||
values are "extensive", meaning they scale with the number of atoms in
|
||||
the simulation.
|
||||
|
||||
The scalar value will be in temperature "units"_units.html. The
|
||||
vector values will be in energy "units"_units.html.
|
||||
|
||||
[Restrictions:] none
|
||||
|
||||
[Related commands:]
|
||||
|
|
|
@ -86,6 +86,9 @@ is independent of the number of atoms in the simulation. The vector
|
|||
values are "extensive", meaning they scale with the number of atoms in
|
||||
the simulation.
|
||||
</P>
|
||||
<P>The scalar value will be in temperature <A HREF = "units.html">units</A>. The
|
||||
vector values will be in energy <A HREF = "units.html">units</A>.
|
||||
</P>
|
||||
<P><B>Restrictions:</B> none
|
||||
</P>
|
||||
<P><B>Related commands:</B>
|
||||
|
|
|
@ -83,6 +83,9 @@ is independent of the number of atoms in the simulation. The vector
|
|||
values are "extensive", meaning they scale with the number of atoms in
|
||||
the simulation.
|
||||
|
||||
The scalar value will be in temperature "units"_units.html. The
|
||||
vector values will be in energy "units"_units.html.
|
||||
|
||||
[Restrictions:] none
|
||||
|
||||
[Related commands:]
|
||||
|
|
|
@ -126,6 +126,9 @@ is independent of the number of atoms in the simulation. The vector
|
|||
values are "extensive", meaning they scale with the number of atoms in
|
||||
the simulation.
|
||||
</P>
|
||||
<P>The scalar value will be in temperature <A HREF = "units.html">units</A>. The
|
||||
vector values will be in energy <A HREF = "units.html">units</A>.
|
||||
</P>
|
||||
<P><B>Restrictions:</B>
|
||||
</P>
|
||||
<P>You should not use too large a velocity-binning grid, especially in
|
||||
|
|
|
@ -118,6 +118,9 @@ is independent of the number of atoms in the simulation. The vector
|
|||
values are "extensive", meaning they scale with the number of atoms in
|
||||
the simulation.
|
||||
|
||||
The scalar value will be in temperature "units"_units.html. The
|
||||
vector values will be in energy "units"_units.html.
|
||||
|
||||
[Restrictions:]
|
||||
|
||||
You should not use too large a velocity-binning grid, especially in
|
||||
|
|
|
@ -105,6 +105,9 @@ is independent of the number of atoms in the simulation. The vector
|
|||
values are "extensive", meaning they scale with the number of atoms in
|
||||
the simulation.
|
||||
</P>
|
||||
<P>The scalar value will be in temperature <A HREF = "units.html">units</A>. The
|
||||
vector values will be in energy <A HREF = "units.html">units</A>.
|
||||
</P>
|
||||
<P><B>Restrictions:</B> none
|
||||
</P>
|
||||
<P><B>Related commands:</B>
|
||||
|
|
|
@ -101,6 +101,9 @@ is independent of the number of atoms in the simulation. The vector
|
|||
values are "extensive", meaning they scale with the number of atoms in
|
||||
the simulation.
|
||||
|
||||
The scalar value will be in temperature "units"_units.html. The
|
||||
vector values will be in energy "units"_units.html.
|
||||
|
||||
[Restrictions:] none
|
||||
|
||||
[Related commands:]
|
||||
|
|
|
@ -97,6 +97,9 @@ is independent of the number of atoms in the simulation. The vector
|
|||
values are "extensive", meaning they scale with the number of atoms in
|
||||
the simulation.
|
||||
</P>
|
||||
<P>The scalar value will be in temperature <A HREF = "units.html">units</A>. The
|
||||
vector values will be in energy <A HREF = "units.html">units</A>.
|
||||
</P>
|
||||
<P><B>Restrictions:</B> none
|
||||
</P>
|
||||
<P><B>Related commands:</B>
|
||||
|
|
|
@ -94,6 +94,9 @@ is independent of the number of atoms in the simulation. The vector
|
|||
values are "extensive", meaning they scale with the number of atoms in
|
||||
the simulation.
|
||||
|
||||
The scalar value will be in temperature "units"_units.html. The
|
||||
vector values will be in energy "units"_units.html.
|
||||
|
||||
[Restrictions:] none
|
||||
|
||||
[Related commands:]
|
||||
|
|
|
@ -101,6 +101,9 @@ is independent of the number of atoms in the simulation. The vector
|
|||
values are "extensive", meaning they scale with the number of atoms in
|
||||
the simulation.
|
||||
</P>
|
||||
<P>The scalar value will be in temperature <A HREF = "units.html">units</A>. The
|
||||
vector values will be in energy <A HREF = "units.html">units</A>.
|
||||
</P>
|
||||
<P><B>Restrictions:</B>
|
||||
</P>
|
||||
<P>This compute requires that particles be represented as extended
|
||||
|
|
|
@ -98,6 +98,9 @@ is independent of the number of atoms in the simulation. The vector
|
|||
values are "extensive", meaning they scale with the number of atoms in
|
||||
the simulation.
|
||||
|
||||
The scalar value will be in temperature "units"_units.html. The
|
||||
vector values will be in energy "units"_units.html.
|
||||
|
||||
[Restrictions:]
|
||||
|
||||
This compute requires that particles be represented as extended
|
||||
|
|
Loading…
Reference in New Issue