These are compute styles contributed by users, which can be used if diff --git a/doc/Section_commands.txt b/doc/Section_commands.txt index a7618b2b1c..74af2e5a0e 100644 --- a/doc/Section_commands.txt +++ b/doc/Section_commands.txt @@ -480,6 +480,7 @@ each style or click on the style itself for a full description: "ke/atom"_compute_ke_atom.html, "msd"_compute_msd.html, "msd/molecule"_compute_msd_molecule.html, +"pair/local"_compute_pair_local.html, "pe"_compute_pe.html, "pe/atom"_compute_pe_atom.html, "pressure"_compute_pressure.html, diff --git a/doc/compute.html b/doc/compute.html index 4680194fa2..f4a1784dcb 100644 --- a/doc/compute.html +++ b/doc/compute.html @@ -188,6 +188,7 @@ available in LAMMPS:
possible attributes = batom1 batom2 btype +possible attributes = patom1 patom2 + batom1 batom2 btype aatom1 aatom2 aatom3 atype datom1 datom2 datom3 dtype iatom1 iatom2 iatom3 itype-batom1, batom2 = IDs of 2 atoms in each bond +patom1, patom2 = IDs of 2 atoms in each pair + batom1, batom2 = IDs of 2 atoms in each bond btype = bond type of each bond aatom1, aatom2, aatom3 = IDs of 3 atoms in each angle atype = angle type of each angle @@ -49,6 +51,7 @@ data so it can be accessed by other output commands. If the input attributes refer to bond information, then the number of datums generated, aggregated across all processors, equals the number of bonds in the system. +Ditto for pairs, angles, etc.If multiple input attributes are specified then they must all generate the same amount of information, so that the resulting local array has @@ -62,6 +65,14 @@ processor and extracting bond, angle, etc info. For bonds, info about an individual bond will only be included if both atoms in the bond are in the specified compute group. Likewise for angles, dihedrals, etc.
+In the case of pairs, the local data is generated by looping over the +pairwise neighbor list. Info about an individual pairwise interaction +will only be included if both atoms in the pair are in the specified +compute group, and if the current pairwise distance is less than the +force cutoff distance for that interaction, as defined by the +pair_style and pair_coeff +commands. +
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 @@ -72,10 +83,10 @@ bond/local command can be combined with bond atom indices from this command and output by the dump local command in a consistent way.
-The batom1 and batom2 attributes refer the atom IDs of the 2 atoms -in each bond. The btype attribute refers to the -type of the bond, from 1 to Nbtypes = # of bond types. The number of -bond types is defined in the data file read by the +
The batom1 and batom2 attributes refer to the atom IDs of the 2 +atoms in each bond. The btype attribute refers to +the type of the bond, from 1 to Nbtypes = # of bond types. The number +of bond types is defined in the data file read by the read_data command. The attributes that start with "a", "d", "i", refer to similar values for angles, dihedrals, and impropers. diff --git a/doc/compute_property_local.txt b/doc/compute_property_local.txt index 8fb4a51afa..64b8a29c2c 100644 --- a/doc/compute_property_local.txt +++ b/doc/compute_property_local.txt @@ -15,11 +15,13 @@ compute ID group-ID property/local input1 input2 ... :pre ID, group-ID are documented in "compute"_compute.html command :ulb,l property/local = style name of this compute command :l input = one or more attributes :l - possible attributes = batom1 batom2 btype + possible attributes = patom1 patom2 + batom1 batom2 btype aatom1 aatom2 aatom3 atype datom1 datom2 datom3 dtype iatom1 iatom2 iatom3 itype :pre + patom1, patom2 = IDs of 2 atoms in each pair batom1, batom2 = IDs of 2 atoms in each bond btype = bond type of each bond aatom1, aatom2, aatom3 = IDs of 3 atoms in each angle @@ -42,6 +44,7 @@ data so it can be accessed by other "output commands"_Section_howto.html#4_15. If the input attributes refer to bond information, then the number of datums generated, aggregated across all processors, equals the number of bonds in the system. +Ditto for pairs, angles, etc. If multiple input attributes are specified then they must all generate the same amount of information, so that the resulting local array has @@ -55,6 +58,14 @@ processor and extracting bond, angle, etc info. For bonds, info about an individual bond will only be included if both atoms in the bond are in the specified compute group. Likewise for angles, dihedrals, etc. +In the case of pairs, the local data is generated by looping over the +pairwise neighbor list. Info about an individual pairwise interaction +will only be included if both atoms in the pair are in the specified +compute group, and if the current pairwise distance is less than the +force cutoff distance for that interaction, as defined by the +"pair_style"_pair_style.html and "pair_coeff"_pair_coeff.html +commands. + 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 @@ -65,10 +76,10 @@ bond/local"_compute_bond_local.html command can be combined with bond atom indices from this command and output by the "dump local"_dump.html command in a consistent way. -The {batom1} and {batom2} attributes refer the atom IDs of the 2 atoms -in each "bond"_bond_style.html. The {btype} attribute refers to the -type of the bond, from 1 to Nbtypes = # of bond types. The number of -bond types is defined in the data file read by the +The {batom1} and {batom2} attributes refer to the atom IDs of the 2 +atoms in each "bond"_bond_style.html. The {btype} attribute refers to +the type of the bond, from 1 to Nbtypes = # of bond types. The number +of bond types is defined in the data file read by the "read_data"_read_data.html command. The attributes that start with "a", "d", "i", refer to similar values for "angles"_angle_style.html, "dihedrals"_dihedral_style.html, and "impropers"_improper_style.html.