See this howto section for a summary of various LAMMPS output options. diff --git a/doc/compute.txt b/doc/compute.txt index d324e12cda..67c4799443 100644 --- a/doc/compute.txt +++ b/doc/compute.txt @@ -45,7 +45,9 @@ custom"_dump.html command or the "fix ave/spatial"_fix_ave_spatial.html command. Or the per-atom values can be time-averaged via the "fix ave/atom"_fix_ave_atom.html command and then output via the "dump custom"_dump.html or "fix -ave/spatial"_fix_ave_spatial.html commands. +ave/spatial"_fix_ave_spatial.html commands. Note that the value of +per-atom computes will be 0.0 for atoms not in the specified compute +group. See this "howto section"_Section_howto.html#4_15 for a summary of various LAMMPS output options. diff --git a/doc/compute_attribute_atom.html b/doc/compute_attribute_atom.html index 85cfea24a5..696df81070 100644 --- a/doc/compute_attribute_atom.html +++ b/doc/compute_attribute_atom.html @@ -35,6 +35,9 @@ can also be output directly by the dump custom command but it has keywords that output these quantities without the need to define an additional compute.
+The value of the attribute will be 0.0 for atoms not in the specified +compute group. +
The styles x, y, z, xu, yu, zu, vx, vy, vz, fx, fy, and fz each store a single scalar value per atom.
@@ -58,7 +61,7 @@ atom.Note that the various commands that reference this compute use a different syntax for accessing scalar versus vector values, e.g. c_ID -versus c_ID2. +versus c_ID[2].
Restrictions: none
diff --git a/doc/compute_attribute_atom.txt b/doc/compute_attribute_atom.txt index 1b4a03c291..63dfb68c31 100644 --- a/doc/compute_attribute_atom.txt +++ b/doc/compute_attribute_atom.txt @@ -32,6 +32,9 @@ can also be output directly by the "dump custom"_dump.html command, but it has keywords that output these quantities without the need to define an additional compute. +The value of the attribute will be 0.0 for atoms not in the specified +compute group. + The styles {x}, {y}, {z}, {xu}, {yu}, {zu}, {vx}, {vy}, {vz}, {fx}, {fy}, and {fz} each store a single scalar value per atom. @@ -55,7 +58,7 @@ atom. Note that the various commands that reference this compute use a different syntax for accessing scalar versus vector values, e.g. c_ID -versus c_ID[2]. +versus c_ID\[2\]. [Restrictions:] none diff --git a/doc/compute_centro_atom.html b/doc/compute_centro_atom.html index 9a68348a53..0ab284bb27 100644 --- a/doc/compute_centro_atom.html +++ b/doc/compute_centro_atom.html @@ -31,6 +31,9 @@ atom and can be used to characterize whether the atom is part of a perfect lattice, a local defect (e.g. a dislocation or stacking fault), or at a surface. +The value of the centro-symmetry parameter will be 0.0 for atoms not +in the specified compute group. +
This parameter is computed using the following formula from (Kelchner)
diff --git a/doc/compute_centro_atom.txt b/doc/compute_centro_atom.txt index 4633d129c1..3b29970c4c 100644 --- a/doc/compute_centro_atom.txt +++ b/doc/compute_centro_atom.txt @@ -28,6 +28,9 @@ atom and can be used to characterize whether the atom is part of a perfect lattice, a local defect (e.g. a dislocation or stacking fault), or at a surface. +The value of the centro-symmetry parameter will be 0.0 for atoms not +in the specified compute group. + This parameter is computed using the following formula from "(Kelchner)"_#Kelchner diff --git a/doc/compute_coord_atom.html b/doc/compute_coord_atom.html index 0c164fd93e..0ca8c899e9 100644 --- a/doc/compute_coord_atom.html +++ b/doc/compute_coord_atom.html @@ -28,6 +28,9 @@Define a computation that calculates the coordination number for each atom in a group.
+The value of the coordination number will be 0.0 for atoms not in the +specified compute group. +
The coordination number is defined as the number of neighbor atoms within the specified cutoff distance from the central atom. Atoms not in the group are included in the coordination number of atoms in the diff --git a/doc/compute_coord_atom.txt b/doc/compute_coord_atom.txt index 67be7dde21..74d69872da 100644 --- a/doc/compute_coord_atom.txt +++ b/doc/compute_coord_atom.txt @@ -25,6 +25,9 @@ compute 1 all coord/atom 2.0 :pre Define a computation that calculates the coordination number for each atom in a group. +The value of the coordination number will be 0.0 for atoms not in the +specified compute group. + The coordination number is defined as the number of neighbor atoms within the specified cutoff distance from the central atom. Atoms not in the group are included in the coordination number of atoms in the diff --git a/doc/compute_ke_atom.html b/doc/compute_ke_atom.html index 5bc705bd71..4dadfe7f53 100644 --- a/doc/compute_ke_atom.html +++ b/doc/compute_ke_atom.html @@ -27,6 +27,9 @@
Define a computation that calculates the per-atom kinetic energy for each atom in a group.
+The value of the kinetic energy will be 0.0 for atoms not in the +specified compute group. +
The kinetic energy is simply 1/2 m v^2, where m is the mass and v is the velocity of each atom.
diff --git a/doc/compute_ke_atom.txt b/doc/compute_ke_atom.txt index 9f24adaa34..d3701bbce4 100644 --- a/doc/compute_ke_atom.txt +++ b/doc/compute_ke_atom.txt @@ -24,6 +24,9 @@ compute 1 all ke/atom :pre Define a computation that calculates the per-atom kinetic energy for each atom in a group. +The value of the kinetic energy will be 0.0 for atoms not in the +specified compute group. + The kinetic energy is simply 1/2 m v^2, where m is the mass and v is the velocity of each atom. diff --git a/doc/compute_sum_atom.html b/doc/compute_sum_atom.html index 33a1a26259..8320d82b5e 100644 --- a/doc/compute_sum_atom.html +++ b/doc/compute_sum_atom.html @@ -33,6 +33,9 @@ computes, e.g. the dump custom command or fix ave/atom command. +The value of the sum will be 0.0 for atoms not in the specified +compute group. +
The result of this compute depends on the results generated by the other computes that it invokes. E.g. if the other computes each generate a scalar value per atom, so will this compute. If the other diff --git a/doc/compute_sum_atom.txt b/doc/compute_sum_atom.txt index 0eec509f8c..880a68e0de 100644 --- a/doc/compute_sum_atom.txt +++ b/doc/compute_sum_atom.txt @@ -30,6 +30,9 @@ computes, e.g. the "dump custom"_dump.html command or "fix ave/spatial"_fix_ave_spatial.html command or "fix ave/atom"_fix_ave_atom.html command. +The value of the sum will be 0.0 for atoms not in the specified +compute group. + The result of this compute depends on the results generated by the other computes that it invokes. E.g. if the other computes each generate a scalar value per atom, so will this compute. If the other diff --git a/doc/compute_variable_atom.html b/doc/compute_variable_atom.html index ed896eb404..25f79fe58c 100644 --- a/doc/compute_variable_atom.html +++ b/doc/compute_variable_atom.html @@ -31,6 +31,9 @@ per-atom computes, e.g. the dump custom command or command or fix ave/atom command.
+The value of the variable evaluation will be 0.0 for atoms not in the +specified compute group. +
The formula is defined by the variable atom command. A variable of style atom can access properties of the system, such as volume or temperature, and also reference individual atom diff --git a/doc/compute_variable_atom.txt b/doc/compute_variable_atom.txt index 8c5e6a3a7b..c92ea8cc52 100644 --- a/doc/compute_variable_atom.txt +++ b/doc/compute_variable_atom.txt @@ -28,6 +28,9 @@ per-atom computes, e.g. the "dump custom"_dump.html command or "fix ave/spatial"_fix_ave_spatial.html command or "fix ave/atom"_fix_ave_atom.html command. +The value of the variable evaluation will be 0.0 for atoms not in the +specified compute group. + The formula is defined by the "variable atom"_variable.html command. A variable of style {atom} can access properties of the system, such as volume or temperature, and also reference individual atom