The output theta will be in degrees. The output eng will be in -energy units. -
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 units. +
Restrictions: none
Related commands: diff --git a/doc/compute_angle_local.txt b/doc/compute_angle_local.txt index a12c641827..91cf1dcdf8 100644 --- a/doc/compute_angle_local.txt +++ b/doc/compute_angle_local.txt @@ -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:] diff --git a/doc/compute_bond_local.html b/doc/compute_bond_local.html index 224260db8e..59e647cf35 100644 --- a/doc/compute_bond_local.html +++ b/doc/compute_bond_local.html @@ -48,9 +48,6 @@ have been turned off (see the fix shake or delete_bonds 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. The output -eng will be in energy units. -
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 units. The +output for eng will be in energy units. +
Restrictions: none
Related commands: diff --git a/doc/compute_bond_local.txt b/doc/compute_bond_local.txt index 79aeedbf73..a7801a66fb 100644 --- a/doc/compute_bond_local.txt +++ b/doc/compute_bond_local.txt @@ -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:] diff --git a/doc/compute_cna_atom.html b/doc/compute_cna_atom.html index c6bebc7d5b..69f0f0a5ce 100644 --- a/doc/compute_cna_atom.html +++ b/doc/compute_cna_atom.html @@ -40,7 +40,7 @@ and (Tsuzuki).
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. @@ -80,6 +80,9 @@ any command that uses per-atom values from a compute as input. See this section 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: diff --git a/doc/compute_cna_atom.txt b/doc/compute_cna_atom.txt index d27c971603..b747bb85b2 100644 --- a/doc/compute_cna_atom.txt +++ b/doc/compute_cna_atom.txt @@ -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:] diff --git a/doc/compute_com.html b/doc/compute_com.html index a5d1258eb9..3488146f7e 100644 --- a/doc/compute_com.html +++ b/doc/compute_com.html @@ -58,6 +58,8 @@ 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. +
Restrictions: none
Related commands: diff --git a/doc/compute_com.txt b/doc/compute_com.txt index 8c0dd7c8a5..64a1368895 100644 --- a/doc/compute_com.txt +++ b/doc/compute_com.txt @@ -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:] diff --git a/doc/compute_com_molecule.html b/doc/compute_com_molecule.html index 2214596c36..7c0d7ba754 100644 --- a/doc/compute_com_molecule.html +++ b/doc/compute_com_molecule.html @@ -69,6 +69,8 @@ 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. +
Restrictions: none
Related commands: diff --git a/doc/compute_com_molecule.txt b/doc/compute_com_molecule.txt index 7c3b3d3227..70a575bac0 100644 --- a/doc/compute_com_molecule.txt +++ b/doc/compute_com_molecule.txt @@ -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:] diff --git a/doc/compute_coord_atom.html b/doc/compute_coord_atom.html index adc0badd3b..b9828fbd2a 100644 --- a/doc/compute_coord_atom.html +++ b/doc/compute_coord_atom.html @@ -49,6 +49,9 @@ any command that uses per-atom values from a compute as input. See this section 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 diff --git a/doc/compute_coord_atom.txt b/doc/compute_coord_atom.txt index 4e9797f4b4..b418fc4bc7 100644 --- a/doc/compute_coord_atom.txt +++ b/doc/compute_coord_atom.txt @@ -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 diff --git a/doc/compute_damage_atom.html b/doc/compute_damage_atom.html index 70130810b4..8cced689e5 100644 --- a/doc/compute_damage_atom.html +++ b/doc/compute_damage_atom.html @@ -40,6 +40,9 @@ any command that uses per-atom values from a compute as input. See this section 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 diff --git a/doc/compute_damage_atom.txt b/doc/compute_damage_atom.txt index a1796f59d8..ddf2e4d1bf 100644 --- a/doc/compute_damage_atom.txt +++ b/doc/compute_damage_atom.txt @@ -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 diff --git a/doc/compute_dihedral_local.html b/doc/compute_dihedral_local.html index 70c2b776da..a5a122cb7f 100644 --- a/doc/compute_dihedral_local.html +++ b/doc/compute_dihedral_local.html @@ -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.
-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 @@ -66,6 +64,8 @@ uses local values from a compute as input. See this section for an overview of LAMMPS output options.
+The per-atom array values will be in distance units. +
Restrictions: none
Related commands: diff --git a/doc/compute_displace_atom.txt b/doc/compute_displace_atom.txt index ee3c4880bd..a351e57dc5 100644 --- a/doc/compute_displace_atom.txt +++ b/doc/compute_displace_atom.txt @@ -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:] diff --git a/doc/compute_erotate_asphere.html b/doc/compute_erotate_asphere.html index 38174f8344..c5e43e66b0 100644 --- a/doc/compute_erotate_asphere.html +++ b/doc/compute_erotate_asphere.html @@ -45,6 +45,8 @@ 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. +
Restrictions:
This compute requires that particles be represented as extended diff --git a/doc/compute_erotate_asphere.txt b/doc/compute_erotate_asphere.txt index f0eee1bf0e..7b6e4d0890 100644 --- a/doc/compute_erotate_asphere.txt +++ b/doc/compute_erotate_asphere.txt @@ -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 diff --git a/doc/compute_erotate_sphere.html b/doc/compute_erotate_sphere.html index df846b2ac5..269ef9d70f 100644 --- a/doc/compute_erotate_sphere.html +++ b/doc/compute_erotate_sphere.html @@ -44,6 +44,8 @@ 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. +
Restrictions:
This compute requires that atoms store angular velocity (omega) as diff --git a/doc/compute_erotate_sphere.txt b/doc/compute_erotate_sphere.txt index cb072c01de..f8d5afc34e 100644 --- a/doc/compute_erotate_sphere.txt +++ b/doc/compute_erotate_sphere.txt @@ -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 diff --git a/doc/compute_event_displace.html b/doc/compute_event_displace.html index fc94e3cb1c..39ae8df99e 100644 --- a/doc/compute_event_displace.html +++ b/doc/compute_event_displace.html @@ -46,6 +46,8 @@ 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" diff --git a/doc/compute_event_displace.txt b/doc/compute_event_displace.txt index 9ee80549c4..ba0e719adc 100644 --- a/doc/compute_event_displace.txt +++ b/doc/compute_event_displace.txt @@ -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" diff --git a/doc/compute_group_group.html b/doc/compute_group_group.html index 0b3e779c5e..42b28f2b4f 100644 --- a/doc/compute_group_group.html +++ b/doc/compute_group_group.html @@ -52,6 +52,9 @@ options. "extensive", meaning they scale with the number of atoms in the simulation.
+The scalar value will be in energy units. The vector +values will be in force units. +
Restrictions:
Only pairwise interactions, as defined by the diff --git a/doc/compute_group_group.txt b/doc/compute_group_group.txt index d1f42357f2..262b58c98e 100644 --- a/doc/compute_group_group.txt +++ b/doc/compute_group_group.txt @@ -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 diff --git a/doc/compute_gyration.html b/doc/compute_gyration.html index e4d0278499..89bd2e962c 100644 --- a/doc/compute_gyration.html +++ b/doc/compute_gyration.html @@ -55,6 +55,8 @@ 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. +
Restrictions: none
Related commands: diff --git a/doc/compute_gyration.txt b/doc/compute_gyration.txt index 83bf3a33ce..6f1bd88f00 100644 --- a/doc/compute_gyration.txt +++ b/doc/compute_gyration.txt @@ -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:] diff --git a/doc/compute_gyration_molecule.html b/doc/compute_gyration_molecule.html index 4b380daabf..66f85c5808 100644 --- a/doc/compute_gyration_molecule.html +++ b/doc/compute_gyration_molecule.html @@ -68,6 +68,8 @@ 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. +
Restrictions: none
Related commands: none diff --git a/doc/compute_gyration_molecule.txt b/doc/compute_gyration_molecule.txt index cd84533de5..3a74adeab3 100644 --- a/doc/compute_gyration_molecule.txt +++ b/doc/compute_gyration_molecule.txt @@ -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 diff --git a/doc/compute_heat_flux.html b/doc/compute_heat_flux.html index 6e95cdb72a..ce97de4ea1 100644 --- a/doc/compute_heat_flux.html +++ b/doc/compute_heat_flux.html @@ -64,10 +64,14 @@ as bond, angle, etc.
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. +
+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 @@ -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.
+The vector values will be in energy*velocity units. +
Restrictions:
Only pairwise interactions, as defined by the pair_style command, are diff --git a/doc/compute_heat_flux.txt b/doc/compute_heat_flux.txt index f394fcd4c9..2ef053b952 100644 --- a/doc/compute_heat_flux.txt +++ b/doc/compute_heat_flux.txt @@ -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 diff --git a/doc/compute_improper_local.html b/doc/compute_improper_local.html index 0a498fdc9c..ceb67530a4 100644 --- a/doc/compute_improper_local.html +++ b/doc/compute_improper_local.html @@ -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.
-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 @@ -66,6 +64,8 @@ uses local values from a compute as input. See 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. +
Restrictions: none
Related commands: diff --git a/doc/compute_ke.txt b/doc/compute_ke.txt index 8894a616a7..4ed494c034 100644 --- a/doc/compute_ke.txt +++ b/doc/compute_ke.txt @@ -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:] diff --git a/doc/compute_ke_atom.html b/doc/compute_ke_atom.html index c0a6da8234..6ad15d64da 100644 --- a/doc/compute_ke_atom.html +++ b/doc/compute_ke_atom.html @@ -40,6 +40,8 @@ any command that uses per-atom values from a compute as input. See this section for an overview of LAMMPS output options.
+The per-atom vector values will be in energy units. +
Restrictions: none
Related commands: diff --git a/doc/compute_ke_atom.txt b/doc/compute_ke_atom.txt index 22c1879a70..590ee3fae6 100644 --- a/doc/compute_ke_atom.txt +++ b/doc/compute_ke_atom.txt @@ -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:] diff --git a/doc/compute_msd.html b/doc/compute_msd.html index 901e1ad38c..dc1a324fef 100644 --- a/doc/compute_msd.html +++ b/doc/compute_msd.html @@ -98,6 +98,8 @@ 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. +
Restrictions: none
Related commands: diff --git a/doc/compute_msd.txt b/doc/compute_msd.txt index 09930883f0..24c56a52f7 100644 --- a/doc/compute_msd.txt +++ b/doc/compute_msd.txt @@ -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:] diff --git a/doc/compute_msd_molecule.html b/doc/compute_msd_molecule.html index d84824bba9..049043aecc 100644 --- a/doc/compute_msd_molecule.html +++ b/doc/compute_msd_molecule.html @@ -87,6 +87,8 @@ 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. +
Restrictions: none
Related commands: diff --git a/doc/compute_msd_molecule.txt b/doc/compute_msd_molecule.txt index b69ee25dbd..a4e3f05c43 100644 --- a/doc/compute_msd_molecule.txt +++ b/doc/compute_msd_molecule.txt @@ -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:] diff --git a/doc/compute_pair_local.html b/doc/compute_pair_local.html index d0cebf538a..0fe54e113d 100644 --- a/doc/compute_pair_local.html +++ b/doc/compute_pair_local.html @@ -25,7 +25,7 @@
dist = tabulate pairwise distances eng = tablutate pairwise energies - eng = tablutate pairwise forces + force = tablutate pairwise forces@@ -74,6 +74,10 @@ uses local values from a compute as input. See units. The +output for eng will be in energy units. The output for +force will be in force units. +
Restrictions: none
Related commands: diff --git a/doc/compute_pair_local.txt b/doc/compute_pair_local.txt index b4326af53b..9caefb5e18 100644 --- a/doc/compute_pair_local.txt +++ b/doc/compute_pair_local.txt @@ -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:] diff --git a/doc/compute_pe.html b/doc/compute_pe.html index 191bf19fca..93b9877062 100644 --- a/doc/compute_pe.html +++ b/doc/compute_pe.html @@ -64,6 +64,8 @@ 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. +
Restrictions: none
Related commands: diff --git a/doc/compute_pe.txt b/doc/compute_pe.txt index 3d9479d39f..028351e758 100644 --- a/doc/compute_pe.txt +++ b/doc/compute_pe.txt @@ -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:] diff --git a/doc/compute_pe_atom.html b/doc/compute_pe_atom.html index edb96f33e4..2153229a10 100644 --- a/doc/compute_pe_atom.html +++ b/doc/compute_pe_atom.html @@ -70,6 +70,8 @@ any command that uses per-atom values from a compute as input. See this section for an overview of LAMMPS output options.
+The per-atom vector values will be in energy units. +
Restrictions:
Related commands: diff --git a/doc/compute_pe_atom.txt b/doc/compute_pe_atom.txt index 505962e0ee..8db9b2c4d0 100644 --- a/doc/compute_pe_atom.txt +++ b/doc/compute_pe_atom.txt @@ -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:] diff --git a/doc/compute_pressure.html b/doc/compute_pressure.html index 3386fe3004..c9d17cd99d 100644 --- a/doc/compute_pressure.html +++ b/doc/compute_pressure.html @@ -97,6 +97,8 @@ options. "intensive", meaning they are independent of the number of atoms in the simulation.
+The scalar and vector values will be in pressure units. +
Restrictions: none
Related commands: diff --git a/doc/compute_pressure.txt b/doc/compute_pressure.txt index 9f40ce8ea4..eaa8583a25 100644 --- a/doc/compute_pressure.txt +++ b/doc/compute_pressure.txt @@ -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:] diff --git a/doc/compute_property_atom.html b/doc/compute_property_atom.html index a8e82bffbe..44dac72690 100644 --- a/doc/compute_property_atom.html +++ b/doc/compute_property_atom.html @@ -85,6 +85,10 @@ per-atom values from a compute as input. See units the +corresponding attribute is in, e.g. velocity units for vx, charge +units for q, etc. +
Restrictions: none
Related commands:
diff --git a/doc/compute_property_atom.txt b/doc/compute_property_atom.txt
index 203b67c646..e15a789c4c 100644
--- a/doc/compute_property_atom.txt
+++ b/doc/compute_property_atom.txt
@@ -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:]
diff --git a/doc/compute_property_local.html b/doc/compute_property_local.html
index 769facb6e8..0e8c0fae83 100644
--- a/doc/compute_property_local.html
+++ b/doc/compute_property_local.html
@@ -118,6 +118,9 @@ that uses local values from a compute as input. See possible attributes = mol
- The first column of array values will be in distance
+units. 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,
diff --git a/doc/compute_rdf.txt b/doc/compute_rdf.txt
index 23f746e0f6..6a06861611 100644
--- a/doc/compute_rdf.txt
+++ b/doc/compute_rdf.txt
@@ -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,
diff --git a/doc/compute_reduce.html b/doc/compute_reduce.html
index a68d79000d..bc804f0577 100644
--- a/doc/compute_reduce.html
+++ b/doc/compute_reduce.html
@@ -176,6 +176,9 @@ 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 the
+quantities being reduced are in.
+ Restrictions: none
Related commands:
diff --git a/doc/compute_reduce.txt b/doc/compute_reduce.txt
index 8290329e1b..ac0ed1e3c8 100644
--- a/doc/compute_reduce.txt
+++ b/doc/compute_reduce.txt
@@ -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:]
diff --git a/doc/compute_stress_atom.html b/doc/compute_stress_atom.html
index 300e21d796..ea1c86277f 100644
--- a/doc/compute_stress_atom.html
+++ b/doc/compute_stress_atom.html
@@ -105,6 +105,9 @@ accessed by indices 1-6 by any command that uses per-atom values from
a compute as input. See this section for an
overview of LAMMPS output options.
The per-atom array values will be in whatever units the
+quantities being reduced are in.
+ Restrictions: none
Related commands:
diff --git a/doc/compute_stress_atom.txt b/doc/compute_stress_atom.txt
index 848b397e2f..5e137dc754 100644
--- a/doc/compute_stress_atom.txt
+++ b/doc/compute_stress_atom.txt
@@ -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:]
diff --git a/doc/compute_temp.html b/doc/compute_temp.html
index 4ff898c4cb..d970093a6d 100644
--- a/doc/compute_temp.html
+++ b/doc/compute_temp.html
@@ -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.
The scalar value will be in temperature units. The
+vector values will be in energy units.
+ Restrictions: none
Related commands:
diff --git a/doc/compute_temp.txt b/doc/compute_temp.txt
index a2a9b28226..b3ee0e3872 100644
--- a/doc/compute_temp.txt
+++ b/doc/compute_temp.txt
@@ -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:]
diff --git a/doc/compute_temp_asphere.html b/doc/compute_temp_asphere.html
index 2d52a0abbf..be685c35fb 100644
--- a/doc/compute_temp_asphere.html
+++ b/doc/compute_temp_asphere.html
@@ -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.
The scalar value will be in temperature units. The
+vector values will be in energy units.
+ Restrictions:
This compute requires that particles be represented as extended
diff --git a/doc/compute_temp_asphere.txt b/doc/compute_temp_asphere.txt
index da9f04d0ec..351be53652 100755
--- a/doc/compute_temp_asphere.txt
+++ b/doc/compute_temp_asphere.txt
@@ -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
diff --git a/doc/compute_temp_com.html b/doc/compute_temp_com.html
index e2ae904bd1..55a391afa7 100644
--- a/doc/compute_temp_com.html
+++ b/doc/compute_temp_com.html
@@ -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.
The scalar value will be in temperature units. The
+vector values will be in energy units.
+ Restrictions: none
Related commands:
diff --git a/doc/compute_temp_com.txt b/doc/compute_temp_com.txt
index 6d7ada434f..b7cd4394d2 100644
--- a/doc/compute_temp_com.txt
+++ b/doc/compute_temp_com.txt
@@ -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:]
diff --git a/doc/compute_temp_deform.html b/doc/compute_temp_deform.html
index 283776fcdb..81bd4e9221 100644
--- a/doc/compute_temp_deform.html
+++ b/doc/compute_temp_deform.html
@@ -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.
The scalar value will be in temperature units. The
+vector values will be in energy units.
+ Restrictions: none
Related commands:
diff --git a/doc/compute_temp_deform.txt b/doc/compute_temp_deform.txt
index 6aeca74d18..88db2c25eb 100644
--- a/doc/compute_temp_deform.txt
+++ b/doc/compute_temp_deform.txt
@@ -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:]
diff --git a/doc/compute_temp_partial.html b/doc/compute_temp_partial.html
index 717e6e5e4c..3f13d43dcd 100644
--- a/doc/compute_temp_partial.html
+++ b/doc/compute_temp_partial.html
@@ -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.
The scalar value will be in temperature units. The
+vector values will be in energy units.
+ Restrictions: none
Related commands:
diff --git a/doc/compute_temp_partial.txt b/doc/compute_temp_partial.txt
index e47e702b4e..24d0c35da8 100644
--- a/doc/compute_temp_partial.txt
+++ b/doc/compute_temp_partial.txt
@@ -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:]
diff --git a/doc/compute_temp_profile.html b/doc/compute_temp_profile.html
index 09d311e6af..ce0651c13c 100644
--- a/doc/compute_temp_profile.html
+++ b/doc/compute_temp_profile.html
@@ -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.
The scalar value will be in temperature units. The
+vector values will be in energy units.
+ Restrictions:
You should not use too large a velocity-binning grid, especially in
diff --git a/doc/compute_temp_profile.txt b/doc/compute_temp_profile.txt
index 00c798e8c6..2af3bbaf1f 100644
--- a/doc/compute_temp_profile.txt
+++ b/doc/compute_temp_profile.txt
@@ -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
diff --git a/doc/compute_temp_ramp.html b/doc/compute_temp_ramp.html
index 92cdd30f6a..b238ef9230 100644
--- a/doc/compute_temp_ramp.html
+++ b/doc/compute_temp_ramp.html
@@ -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.
The scalar value will be in temperature units. The
+vector values will be in energy units.
+ Restrictions: none
Related commands:
diff --git a/doc/compute_temp_ramp.txt b/doc/compute_temp_ramp.txt
index 4bcc2d73b5..fa7719764a 100644
--- a/doc/compute_temp_ramp.txt
+++ b/doc/compute_temp_ramp.txt
@@ -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:]
diff --git a/doc/compute_temp_region.html b/doc/compute_temp_region.html
index f5604f3bed..4e9d08aa90 100644
--- a/doc/compute_temp_region.html
+++ b/doc/compute_temp_region.html
@@ -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.
The scalar value will be in temperature units. The
+vector values will be in energy units.
+ Restrictions: none
Related commands:
diff --git a/doc/compute_temp_region.txt b/doc/compute_temp_region.txt
index 3f744ad3fe..c2a438acd6 100644
--- a/doc/compute_temp_region.txt
+++ b/doc/compute_temp_region.txt
@@ -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:]
diff --git a/doc/compute_temp_sphere.html b/doc/compute_temp_sphere.html
index fa3050ab7e..6eb458d503 100644
--- a/doc/compute_temp_sphere.html
+++ b/doc/compute_temp_sphere.html
@@ -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. The
+vector values will be in energy units.
+ Restrictions:
This compute requires that particles be represented as extended
diff --git a/doc/compute_temp_sphere.txt b/doc/compute_temp_sphere.txt
index 8f97e70baf..25516b5782 100755
--- a/doc/compute_temp_sphere.txt
+++ b/doc/compute_temp_sphere.txt
@@ -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
mol = molecule ID
+
mol = molecule ID
@@ -60,6 +60,9 @@ command that uses global values from a compute as input. See
+