jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3740 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2010-01-23 23:20:05 +00:00
parent 29be0109ee
commit 367138eb64
80 changed files with 234 additions and 34 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

6
doc/compute_angle_local.html
View File

@ -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>

6
doc/compute_angle_local.txt
View File

@ -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:]

6
doc/compute_bond_local.html
View File

@ -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>

6
doc/compute_bond_local.txt
View File

@ -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:]

5
doc/compute_cna_atom.html
View File

@ -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>

5
doc/compute_cna_atom.txt
View File

@ -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:]

2
doc/compute_com.html
View File

@ -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>

2
doc/compute_com.txt
View File

@ -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:]

2
doc/compute_com_molecule.html
View File

@ -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>

2
doc/compute_com_molecule.txt
View File

@ -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:]

3
doc/compute_coord_atom.html
View File

@ -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

3
doc/compute_coord_atom.txt
View File

@ -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

3
doc/compute_damage_atom.html
View File

@ -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

3
doc/compute_damage_atom.txt
View File

@ -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

4
doc/compute_dihedral_local.html
View File

@ -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>

4
doc/compute_dihedral_local.txt
View File

@ -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:]

2
doc/compute_displace_atom.html
View File

@ -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>

2
doc/compute_displace_atom.txt
View File

@ -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:]

2
doc/compute_erotate_asphere.html
View File

@ -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

2
doc/compute_erotate_asphere.txt
View File

@ -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

2
doc/compute_erotate_sphere.html
View File

@ -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

2
doc/compute_erotate_sphere.txt
View File

@ -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

2
doc/compute_event_displace.html
View File

@ -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"

2
doc/compute_event_displace.txt
View File

@ -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"

3
doc/compute_group_group.html
View File

@ -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

3
doc/compute_group_group.txt
View File

@ -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

2
doc/compute_gyration.html
View File

@ -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>

2
doc/compute_gyration.txt
View File

@ -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:]

2
doc/compute_gyration_molecule.html
View File

@ -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

2
doc/compute_gyration_molecule.txt
View File

@ -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

14
doc/compute_heat_flux.html
View File

@ -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

14
doc/compute_heat_flux.txt
View File

@ -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

4
doc/compute_improper_local.html
View File

@ -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>

4
doc/compute_improper_local.txt
View File

@ -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:]

2
doc/compute_ke.html
View File

@ -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>

2
doc/compute_ke.txt
View File

@ -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:]

2
doc/compute_ke_atom.html
View File

@ -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>

2
doc/compute_ke_atom.txt
View File

@ -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:]

2
doc/compute_msd.html
View File

@ -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>

2
doc/compute_msd.txt
View File

@ -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:]

2
doc/compute_msd_molecule.html
View File

@ -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>

2
doc/compute_msd_molecule.txt
View File

@ -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:]

6
doc/compute_pair_local.html
View File

@ -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>

6
doc/compute_pair_local.txt
View File

@ -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:]

2
doc/compute_pe.html
View File

@ -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>

2
doc/compute_pe.txt
View File

@ -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:]

2
doc/compute_pe_atom.html
View File

@ -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>

2
doc/compute_pe_atom.txt
View File

@ -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:]

2
doc/compute_pressure.html
View File

@ -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>

2
doc/compute_pressure.txt
View File

@ -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:]

4
doc/compute_property_atom.html
View File

@ -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>

4
doc/compute_property_atom.txt
View File

@ -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:]

3
doc/compute_property_local.html
View File

@ -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>

3
doc/compute_property_local.txt
View File

@ -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:]

3
doc/compute_property_molecule.html
View File

@ -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

3
doc/compute_property_molecule.txt
View File

@ -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

5
doc/compute_rdf.html
View File

@ -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,

5
doc/compute_rdf.txt
View File

@ -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,

3
doc/compute_reduce.html
View File

@ -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>

3
doc/compute_reduce.txt
View File

@ -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:]

3
doc/compute_stress_atom.html
View File

@ -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>

3
doc/compute_stress_atom.txt
View File

@ -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:]

3
doc/compute_temp.html
View File

@ -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>

3
doc/compute_temp.txt
View File

@ -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:]

3
doc/compute_temp_asphere.html
View File

@ -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

3
doc/compute_temp_asphere.txt
View File

@ -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

3
doc/compute_temp_com.html
View File

@ -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>

3
doc/compute_temp_com.txt
View File

@ -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:]

3
doc/compute_temp_deform.html
View File

@ -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>

3
doc/compute_temp_deform.txt
View File

@ -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:]

3
doc/compute_temp_partial.html
View File

@ -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>

3
doc/compute_temp_partial.txt
View File

@ -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:]

3
doc/compute_temp_profile.html
View File

@ -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

3
doc/compute_temp_profile.txt
View File

@ -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

3
doc/compute_temp_ramp.html
View File

@ -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>

3
doc/compute_temp_ramp.txt
View File

@ -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:]

3
doc/compute_temp_region.html
View File

@ -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>

3
doc/compute_temp_region.txt
View File

@ -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:]

3
doc/compute_temp_sphere.html
View File

@ -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

3
doc/compute_temp_sphere.txt
View File

@ -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