Syntax: +
+compute ID group-ID bond/local input1 input2 ... ++
dist = tabulate bond distances + eng = tablutate bond energies ++ +
Examples: +
+compute 1 all bond/local eng +compute 1 all bond/local dist eng ++
Description: +
+Define a computation that calculates properties of individual bond +interactions. The number of datums generated, aggregated across all +processors, equals the number of bonds in the system. +
+The local data stored by this command is generated by looping over all +the atoms owned on a processor and their bonds. A bond will only be +included if both atoms in the bond are in the specified compute group. +Any bonds that have been broken (see the bond_style +command) by setting their bond type to 0 are not included. Bonds that +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 +guaranteed is that the ordering on a particular timestep will be the +same for local vectors or arrays generated by other compute commands. +For example, bond output from the compute +property/local command can be combined +with data from this command and output by the dump local +command in a consistent way. +
+Output info: +
+This compute calculates a local vector or local array depending on the +number of keywords. The length of the vector or number of rows in the +array is the number of bonds. If a single keyword is specified, a +local vector is produced. If two or more keywords are specified, a +local array is produced where the number of columns = the number of +keywords. The vector or array can be accessed by any command that +uses local values from a compute as input. See this +section for an overview of LAMMPS output +options. +
+Restrictions: none +
+Related commands: +
+dump local, compute +property/local +
+Default: none +
+ diff --git a/doc/compute_pair_local.txt b/doc/compute_pair_local.txt new file mode 100644 index 0000000000..79aeedbf73 --- /dev/null +++ b/doc/compute_pair_local.txt @@ -0,0 +1,75 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +compute bond/local command :h3 + +[Syntax:] + +compute ID group-ID bond/local input1 input2 ... :pre + +ID, group-ID are documented in "compute"_compute.html command :ulb,l +bond/local = style name of this compute command :l +zero or more keywords may be appended :l +keyword = {dist} or {eng} :l + {dist} = tabulate bond distances + {eng} = tablutate bond energies :pre +:ule + +[Examples:] + +compute 1 all bond/local eng +compute 1 all bond/local dist eng :pre + +[Description:] + +Define a computation that calculates properties of individual bond +interactions. The number of datums generated, aggregated across all +processors, equals the number of bonds in the system. + +The local data stored by this command is generated by looping over all +the atoms owned on a processor and their bonds. A bond will only be +included if both atoms in the bond are in the specified compute group. +Any bonds that have been broken (see the "bond_style"_bond_style.html +command) by setting their bond type to 0 are not included. Bonds that +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 +guaranteed is that the ordering on a particular timestep will be the +same for local vectors or arrays generated by other compute commands. +For example, bond output from the "compute +property/local"_compute_property_local.html command can be combined +with data from this command and output by the "dump local"_dump.html +command in a consistent way. + +[Output info:] + +This compute calculates a local vector or local array depending on the +number of keywords. The length of the vector or number of rows in the +array is the number of bonds. If a single keyword is specified, a +local vector is produced. If two or more keywords are specified, a +local array is produced where the number of columns = the number of +keywords. The vector or array can be accessed by any command that +uses local values from a compute as input. See "this +section"_Section_howto.html#4_15 for an overview of LAMMPS output +options. + +[Restrictions:] none + +[Related commands:] + +"dump local"_dump.html, "compute +property/local"_compute_property_local.html + +[Default:] none