Fixes can generate global scalar or vector values which can be output with thermodynamic output, e.g. the energy of an indenter's diff --git a/doc/Section_howto.txt b/doc/Section_howto.txt index 3dc650e6f9..c075d47e57 100644 --- a/doc/Section_howto.txt +++ b/doc/Section_howto.txt @@ -829,8 +829,8 @@ compute is used along with an optional subscript as part of the "thermo_style"_thermo_style.html command. E.g. c_myTemp outputs the single scalar value generated by the compute; c_myTemp\[2\] outputs the 2nd vector value. Note that there is a "compute -sum"_compute_sum.html command which sums per-atom quantities into a -global scalar or vector. +reduce"_compute_reduce.html command which can sum per-atom quantities +into a global scalar or vector. "Fixes"_fix.html can generate global scalar or vector values which can be output with thermodynamic output, e.g. the energy of an indenter's diff --git a/doc/compute_pe.html b/doc/compute_pe.html index e376558284..c0c7f5413f 100644 --- a/doc/compute_pe.html +++ b/doc/compute_pe.html @@ -31,7 +31,7 @@ compute molPE all pe bond angle dihedral improper entire system of atoms. The specified group must be "all". See the compute pe/atom command if you want per-atom energies. These per-atom values could be summed for a group of atoms -via the compute sum command. +via the compute reduce command.
The energy is calulated by the various pair, bond, etc potentials defined for the simulation. If no extra keywords are listed, then the diff --git a/doc/compute_pe.txt b/doc/compute_pe.txt index 7171e3a24c..71e37a5f06 100644 --- a/doc/compute_pe.txt +++ b/doc/compute_pe.txt @@ -28,7 +28,7 @@ Define a computation that calculates the potential energy of the entire system of atoms. The specified group must be "all". See the "compute pe/atom"_compute_pe_atom.html command if you want per-atom energies. These per-atom values could be summed for a group of atoms -via the "compute sum"_compute_sum.html command. +via the "compute reduce"_compute_reduce.html command. The energy is calulated by the various pair, bond, etc potentials defined for the simulation. If no extra keywords are listed, then the diff --git a/doc/compute_pressure.html b/doc/compute_pressure.html index 686dddd52b..66c4a8d6cc 100644 --- a/doc/compute_pressure.html +++ b/doc/compute_pressure.html @@ -32,7 +32,7 @@ compute 1 all pressure thermo_temp pair bond of atoms. The specified group must be "all". See the compute stress/atom command if you want per-atom pressure (stress). These per-atom values could be summed for a group -of atoms via the compute sum command. +of atoms via the compute reduce command.
The pressure is computed by the formula
diff --git a/doc/compute_pressure.txt b/doc/compute_pressure.txt index 0a26fc4f60..ea9ec60fa2 100644 --- a/doc/compute_pressure.txt +++ b/doc/compute_pressure.txt @@ -29,7 +29,7 @@ Define a computation that calculates the pressure of the entire system of atoms. The specified group must be "all". See the "compute stress/atom"_compute_stress_atom.html command if you want per-atom pressure (stress). These per-atom values could be summed for a group -of atoms via the "compute sum"_compute_sum.html command. +of atoms via the "compute reduce"_compute_reduce.html command. The pressure is computed by the formula diff --git a/doc/fix_ave_time.html b/doc/fix_ave_time.html index a25bcd281f..4460d1f0b9 100644 --- a/doc/fix_ave_time.html +++ b/doc/fix_ave_time.html @@ -77,8 +77,8 @@ must produce a global quantity, not a per-atom quantity. If you wish to spatial- or time-average per-atom quantities from a compute, fix, or variable, then see the fix ave/spatial or fix ave/atom commands. If you wish to sum a -per-atom quantity into a single global quantity, see the compute -sum command. +per-atom quantity into a single global quantity, see the compute +reduce command.Computes that produce global quantities are those which do not have the word atom in their style name. Only a few @@ -111,15 +111,15 @@ averaging is done; values are simply generated on timesteps previously defined in the input script. If no bracketed term is appended, the global scalar calculated by the compute is used. If a bracketed term is appended, the Nth vector value calculated by the -compute is used. Note that there is a compute sum -command which sums per-atom quantities into a global scalar or vector -which can thus be accessed by fix ave/time. Or it can be a compute -defined not in your input script, but by thermodynamic -output or other fixes such as fix -nvt or fix temp/rescale. See -the doc pages for these commands which give the IDs of these computes. -Users can also write code for their own compute styles and add them -to LAMMPS. +compute is used. Note that there is a compute +reduce command which can sum per-atom quantities +into a global scalar or vector which can thus be accessed by fix +ave/time. Or it can be a compute defined not in your input script, +but by thermodynamic output or other fixes such as +fix nvt or fix temp/rescale. +See the doc pages for these commands which give the IDs of these +computes. Users can also write code for their own compute styles and +add them to LAMMPS.
If a value begins with "f_", a fix ID must follow which has been previously defined in the input script. If no bracketed term is diff --git a/doc/fix_ave_time.txt b/doc/fix_ave_time.txt index d1abac324c..38ebfa89ef 100644 --- a/doc/fix_ave_time.txt +++ b/doc/fix_ave_time.txt @@ -65,7 +65,7 @@ to spatial- or time-average per-atom quantities from a compute, fix, or variable, then see the "fix ave/spatial"_fix_ave_spatial.html or "fix ave/atom"_fix_ave_atom.html commands. If you wish to sum a per-atom quantity into a single global quantity, see the "compute -sum"_compute_sum.html command. +reduce"_compute_reduce.html command. "Computes"_compute.html that produce global quantities are those which do not have the word {atom} in their style name. Only a few @@ -98,15 +98,15 @@ If a value begins with "c_", a compute ID must follow which has been previously defined in the input script. If no bracketed term is appended, the global scalar calculated by the compute is used. If a bracketed term is appended, the Nth vector value calculated by the -compute is used. Note that there is a "compute sum"_compute_sum.html -command which sums per-atom quantities into a global scalar or vector -which can thus be accessed by fix ave/time. Or it can be a compute -defined not in your input script, but by "thermodynamic -output"_thermo_style.html or other fixes such as "fix -nvt"_fix_nvt.html or "fix temp/rescale"_fix_temp_rescale.html. See -the doc pages for these commands which give the IDs of these computes. -Users can also write code for their own compute styles and "add them -to LAMMPS"_Section_modify.html. +compute is used. Note that there is a "compute +reduce"_compute_reduce.html command which can sum per-atom quantities +into a global scalar or vector which can thus be accessed by fix +ave/time. Or it can be a compute defined not in your input script, +but by "thermodynamic output"_thermo_style.html or other fixes such as +"fix nvt"_fix_nvt.html or "fix temp/rescale"_fix_temp_rescale.html. +See the doc pages for these commands which give the IDs of these +computes. Users can also write code for their own compute styles and +"add them to LAMMPS"_Section_modify.html. If a value begins with "f_", a fix ID must follow which has been previously defined in the input script. If no bracketed term is diff --git a/doc/thermo_style.html b/doc/thermo_style.html index 95c96cf25c..077bf2574b 100644 --- a/doc/thermo_style.html +++ b/doc/thermo_style.html @@ -221,9 +221,10 @@ been defined elsewhere in the input script. See the compute command for details. Note that only global scalar or vector quantities calculated by a compute can be output as thermodynamic data; per-atom quantities calcalated by a compute can be -output by the dump custom command. There is a compute -sum command which sums per-atom quantities into a -global scalar or vector which can be output by thermo_style custom. +output by the dump custom command. There is a compute +reduce command which can sum per-atom quantities +into a global scalar or vector which can be output by thermo_style +custom.
Note that some computes calculate "intensive" global quantities like temperature; others calculate "extensive" global quantities like diff --git a/doc/thermo_style.txt b/doc/thermo_style.txt index cb31377177..ed27deeee8 100644 --- a/doc/thermo_style.txt +++ b/doc/thermo_style.txt @@ -216,8 +216,9 @@ been defined elsewhere in the input script. See the scalar or vector quantities calculated by a compute can be output as thermodynamic data; per-atom quantities calcalated by a compute can be output by the "dump custom"_dump.html command. There is a "compute -sum"_compute_sum.html command which sums per-atom quantities into a -global scalar or vector which can be output by thermo_style custom. +reduce"_compute_reduce.html command which can sum per-atom quantities +into a global scalar or vector which can be output by thermo_style +custom. Note that some computes calculate "intensive" global quantities like temperature; others calculate "extensive" global quantities like