git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1557 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp
2008-02-25 16:06:38 +00:00
parent 5d375ad95f
commit d725e83c71
10 changed files with 37 additions and 35 deletions

View File

@ -835,9 +835,9 @@ can be used for thermodynamic output. The user-defined ID of the
compute is used along with an optional subscript as part of the compute is used along with an optional subscript as part of the
<A HREF = "thermo_style.html">thermo_style</A> command. E.g. c_myTemp outputs the <A HREF = "thermo_style.html">thermo_style</A> command. E.g. c_myTemp outputs the
single scalar value generated by the compute; c_myTemp[2] outputs single scalar value generated by the compute; c_myTemp[2] outputs
the 2nd vector value. Note that there is a <A HREF = "compute_sum.html">compute the 2nd vector value. Note that there is a <A HREF = "compute_reduce.html">compute
sum</A> command which sums per-atom quantities into a reduce</A> command which can sum per-atom quantities
global scalar or vector. into a global scalar or vector.
</P> </P>
<P><A HREF = "fix.html">Fixes</A> can generate global scalar or vector values which can <P><A HREF = "fix.html">Fixes</A> can generate global scalar or vector values which can
be output with thermodynamic output, e.g. the energy of an indenter's be output with thermodynamic output, e.g. the energy of an indenter's

View File

@ -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 "thermo_style"_thermo_style.html command. E.g. c_myTemp outputs the
single scalar value generated by the compute; c_myTemp\[2\] outputs single scalar value generated by the compute; c_myTemp\[2\] outputs
the 2nd vector value. Note that there is a "compute the 2nd vector value. Note that there is a "compute
sum"_compute_sum.html command which sums per-atom quantities into a reduce"_compute_reduce.html command which can sum per-atom quantities
global scalar or vector. into a global scalar or vector.
"Fixes"_fix.html can generate global scalar or vector values which can "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 be output with thermodynamic output, e.g. the energy of an indenter's

View File

@ -31,7 +31,7 @@ compute molPE all pe bond angle dihedral improper
entire system of atoms. The specified group must be "all". See the entire system of atoms. The specified group must be "all". See the
<A HREF = "compute_pe_atom.html">compute pe/atom</A> command if you want per-atom <A HREF = "compute_pe_atom.html">compute pe/atom</A> command if you want per-atom
energies. These per-atom values could be summed for a group of atoms energies. These per-atom values could be summed for a group of atoms
via the <A HREF = "compute_sum.html">compute sum</A> command. via the <A HREF = "compute_reduce.html">compute reduce</A> command.
</P> </P>
<P>The energy is calulated by the various pair, bond, etc potentials <P>The energy is calulated by the various pair, bond, etc potentials
defined for the simulation. If no extra keywords are listed, then the defined for the simulation. If no extra keywords are listed, then the

View File

@ -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 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 "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 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 The energy is calulated by the various pair, bond, etc potentials
defined for the simulation. If no extra keywords are listed, then the defined for the simulation. If no extra keywords are listed, then the

View File

@ -32,7 +32,7 @@ compute 1 all pressure thermo_temp pair bond
of atoms. The specified group must be "all". See the <A HREF = "compute_stress_atom.html">compute of atoms. The specified group must be "all". See the <A HREF = "compute_stress_atom.html">compute
stress/atom</A> command if you want per-atom stress/atom</A> command if you want per-atom
pressure (stress). These per-atom values could be summed for a group pressure (stress). These per-atom values could be summed for a group
of atoms via the <A HREF = "compute_sum.html">compute sum</A> command. of atoms via the <A HREF = "compute_reduce.html">compute reduce</A> command.
</P> </P>
<P>The pressure is computed by the formula <P>The pressure is computed by the formula
</P> </P>

View File

@ -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 of atoms. The specified group must be "all". See the "compute
stress/atom"_compute_stress_atom.html command if you want per-atom stress/atom"_compute_stress_atom.html command if you want per-atom
pressure (stress). These per-atom values could be summed for a group 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 The pressure is computed by the formula

View File

@ -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, to spatial- or time-average per-atom quantities from a compute, fix,
or variable, then see the <A HREF = "fix_ave_spatial.html">fix ave/spatial</A> or or variable, then see the <A HREF = "fix_ave_spatial.html">fix ave/spatial</A> or
<A HREF = "fix_ave_atom.html">fix ave/atom</A> commands. If you wish to sum a <A HREF = "fix_ave_atom.html">fix ave/atom</A> commands. If you wish to sum a
per-atom quantity into a single global quantity, see the <A HREF = "compute_sum.html">compute per-atom quantity into a single global quantity, see the <A HREF = "compute_reduce.html">compute
sum</A> command. reduce</A> command.
</P> </P>
<P><A HREF = "compute.html">Computes</A> that produce global quantities are those which <P><A HREF = "compute.html">Computes</A> that produce global quantities are those which
do not have the word <I>atom</I> in their style name. Only a few do not have the word <I>atom</I> 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 previously defined in the input script. If no bracketed term is
appended, the global scalar calculated by the compute is used. If a appended, the global scalar calculated by the compute is used. If a
bracketed term is appended, the Nth vector value calculated by the bracketed term is appended, the Nth vector value calculated by the
compute is used. Note that there is a <A HREF = "compute_sum.html">compute sum</A> compute is used. Note that there is a <A HREF = "compute_reduce.html">compute
command which sums per-atom quantities into a global scalar or vector reduce</A> command which can sum per-atom quantities
which can thus be accessed by fix ave/time. Or it can be a compute into a global scalar or vector which can thus be accessed by fix
defined not in your input script, but by <A HREF = "thermo_style.html">thermodynamic ave/time. Or it can be a compute defined not in your input script,
output</A> or other fixes such as <A HREF = "fix_nvt.html">fix but by <A HREF = "thermo_style.html">thermodynamic output</A> or other fixes such as
nvt</A> or <A HREF = "fix_temp_rescale.html">fix temp/rescale</A>. See <A HREF = "fix_nvt.html">fix nvt</A> or <A HREF = "fix_temp_rescale.html">fix temp/rescale</A>.
the doc pages for these commands which give the IDs of these computes. See the doc pages for these commands which give the IDs of these
Users can also write code for their own compute styles and <A HREF = "Section_modify.html">add them computes. Users can also write code for their own compute styles and
to LAMMPS</A>. <A HREF = "Section_modify.html">add them to LAMMPS</A>.
</P> </P>
<P>If a value begins with "f_", a fix ID must follow which has been <P>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 previously defined in the input script. If no bracketed term is

View File

@ -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 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 "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 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 "Computes"_compute.html that produce global quantities are those which
do not have the word {atom} in their style name. Only a few 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 previously defined in the input script. If no bracketed term is
appended, the global scalar calculated by the compute is used. If a appended, the global scalar calculated by the compute is used. If a
bracketed term is appended, the Nth vector value calculated by the bracketed term is appended, the Nth vector value calculated by the
compute is used. Note that there is a "compute sum"_compute_sum.html compute is used. Note that there is a "compute
command which sums per-atom quantities into a global scalar or vector reduce"_compute_reduce.html command which can sum per-atom quantities
which can thus be accessed by fix ave/time. Or it can be a compute into a global scalar or vector which can thus be accessed by fix
defined not in your input script, but by "thermodynamic ave/time. Or it can be a compute defined not in your input script,
output"_thermo_style.html or other fixes such as "fix but by "thermodynamic output"_thermo_style.html or other fixes such as
nvt"_fix_nvt.html or "fix temp/rescale"_fix_temp_rescale.html. See "fix nvt"_fix_nvt.html or "fix temp/rescale"_fix_temp_rescale.html.
the doc pages for these commands which give the IDs of these computes. See the doc pages for these commands which give the IDs of these
Users can also write code for their own compute styles and "add them computes. Users can also write code for their own compute styles and
to LAMMPS"_Section_modify.html. "add them to LAMMPS"_Section_modify.html.
If a value begins with "f_", a fix ID must follow which has been 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 previously defined in the input script. If no bracketed term is

View File

@ -221,9 +221,10 @@ been defined elsewhere in the input script. See the
<A HREF = "compute.html">compute</A> command for details. Note that only global <A HREF = "compute.html">compute</A> command for details. Note that only global
scalar or vector quantities calculated by a compute can be output as scalar or vector quantities calculated by a compute can be output as
thermodynamic data; per-atom quantities calcalated by a compute can be thermodynamic data; per-atom quantities calcalated by a compute can be
output by the <A HREF = "dump.html">dump custom</A> command. There is a <A HREF = "compute_sum.html">compute output by the <A HREF = "dump.html">dump custom</A> command. There is a <A HREF = "compute_reduce.html">compute
sum</A> command which sums per-atom quantities into a reduce</A> command which can sum per-atom quantities
global scalar or vector which can be output by thermo_style custom. into a global scalar or vector which can be output by thermo_style
custom.
</P> </P>
<P>Note that some computes calculate "intensive" global quantities like <P>Note that some computes calculate "intensive" global quantities like
temperature; others calculate "extensive" global quantities like temperature; others calculate "extensive" global quantities like

View File

@ -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 scalar or vector quantities calculated by a compute can be output as
thermodynamic data; per-atom quantities calcalated by a compute can be thermodynamic data; per-atom quantities calcalated by a compute can be
output by the "dump custom"_dump.html command. There is a "compute output by the "dump custom"_dump.html command. There is a "compute
sum"_compute_sum.html command which sums per-atom quantities into a reduce"_compute_reduce.html command which can sum per-atom quantities
global scalar or vector which can be output by thermo_style custom. into a global scalar or vector which can be output by thermo_style
custom.
Note that some computes calculate "intensive" global quantities like Note that some computes calculate "intensive" global quantities like
temperature; others calculate "extensive" global quantities like temperature; others calculate "extensive" global quantities like