git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1557 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
@ -835,9 +835,9 @@ can be used for thermodynamic output. The user-defined ID of the
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compute is used along with an optional subscript as part of the
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compute is used along with an optional subscript as part of the
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<A HREF = "thermo_style.html">thermo_style</A> command. E.g. c_myTemp outputs the
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<A HREF = "thermo_style.html">thermo_style</A> command. E.g. c_myTemp outputs the
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single scalar value generated by the compute; c_myTemp[2] outputs
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single scalar value generated by the compute; c_myTemp[2] outputs
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the 2nd vector value. Note that there is a <A HREF = "compute_sum.html">compute
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the 2nd vector value. Note that there is a <A HREF = "compute_reduce.html">compute
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sum</A> command which sums per-atom quantities into a
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reduce</A> command which can sum per-atom quantities
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global scalar or vector.
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into a global scalar or vector.
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</P>
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</P>
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<P><A HREF = "fix.html">Fixes</A> can generate global scalar or vector values which can
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<P><A HREF = "fix.html">Fixes</A> can generate global scalar or vector values which can
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be output with thermodynamic output, e.g. the energy of an indenter's
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be output with thermodynamic output, e.g. the energy of an indenter's
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@ -829,8 +829,8 @@ compute is used along with an optional subscript as part of the
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"thermo_style"_thermo_style.html command. E.g. c_myTemp outputs the
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"thermo_style"_thermo_style.html command. E.g. c_myTemp outputs the
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single scalar value generated by the compute; c_myTemp\[2\] outputs
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single scalar value generated by the compute; c_myTemp\[2\] outputs
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the 2nd vector value. Note that there is a "compute
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the 2nd vector value. Note that there is a "compute
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sum"_compute_sum.html command which sums per-atom quantities into a
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reduce"_compute_reduce.html command which can sum per-atom quantities
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global scalar or vector.
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into a global scalar or vector.
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"Fixes"_fix.html can generate global scalar or vector values which can
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"Fixes"_fix.html can generate global scalar or vector values which can
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be output with thermodynamic output, e.g. the energy of an indenter's
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be output with thermodynamic output, e.g. the energy of an indenter's
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@ -31,7 +31,7 @@ compute molPE all pe bond angle dihedral improper
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entire system of atoms. The specified group must be "all". See the
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entire system of atoms. The specified group must be "all". See the
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<A HREF = "compute_pe_atom.html">compute pe/atom</A> command if you want per-atom
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<A HREF = "compute_pe_atom.html">compute pe/atom</A> command if you want per-atom
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energies. These per-atom values could be summed for a group of atoms
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energies. These per-atom values could be summed for a group of atoms
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via the <A HREF = "compute_sum.html">compute sum</A> command.
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via the <A HREF = "compute_reduce.html">compute reduce</A> command.
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</P>
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</P>
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<P>The energy is calulated by the various pair, bond, etc potentials
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<P>The energy is calulated by the various pair, bond, etc potentials
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defined for the simulation. If no extra keywords are listed, then the
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defined for the simulation. If no extra keywords are listed, then the
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@ -28,7 +28,7 @@ Define a computation that calculates the potential energy of the
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entire system of atoms. The specified group must be "all". See the
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entire system of atoms. The specified group must be "all". See the
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"compute pe/atom"_compute_pe_atom.html command if you want per-atom
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"compute pe/atom"_compute_pe_atom.html command if you want per-atom
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energies. These per-atom values could be summed for a group of atoms
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energies. These per-atom values could be summed for a group of atoms
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via the "compute sum"_compute_sum.html command.
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via the "compute reduce"_compute_reduce.html command.
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The energy is calulated by the various pair, bond, etc potentials
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The energy is calulated by the various pair, bond, etc potentials
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defined for the simulation. If no extra keywords are listed, then the
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defined for the simulation. If no extra keywords are listed, then the
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@ -32,7 +32,7 @@ compute 1 all pressure thermo_temp pair bond
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of atoms. The specified group must be "all". See the <A HREF = "compute_stress_atom.html">compute
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of atoms. The specified group must be "all". See the <A HREF = "compute_stress_atom.html">compute
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stress/atom</A> command if you want per-atom
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stress/atom</A> command if you want per-atom
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pressure (stress). These per-atom values could be summed for a group
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pressure (stress). These per-atom values could be summed for a group
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of atoms via the <A HREF = "compute_sum.html">compute sum</A> command.
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of atoms via the <A HREF = "compute_reduce.html">compute reduce</A> command.
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</P>
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</P>
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<P>The pressure is computed by the formula
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<P>The pressure is computed by the formula
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</P>
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</P>
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@ -29,7 +29,7 @@ Define a computation that calculates the pressure of the entire system
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of atoms. The specified group must be "all". See the "compute
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of atoms. The specified group must be "all". See the "compute
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stress/atom"_compute_stress_atom.html command if you want per-atom
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stress/atom"_compute_stress_atom.html command if you want per-atom
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pressure (stress). These per-atom values could be summed for a group
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pressure (stress). These per-atom values could be summed for a group
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of atoms via the "compute sum"_compute_sum.html command.
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of atoms via the "compute reduce"_compute_reduce.html command.
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The pressure is computed by the formula
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The pressure is computed by the formula
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@ -77,8 +77,8 @@ must produce a global quantity, not a per-atom quantity. If you wish
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to spatial- or time-average per-atom quantities from a compute, fix,
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to spatial- or time-average per-atom quantities from a compute, fix,
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or variable, then see the <A HREF = "fix_ave_spatial.html">fix ave/spatial</A> or
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or variable, then see the <A HREF = "fix_ave_spatial.html">fix ave/spatial</A> or
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<A HREF = "fix_ave_atom.html">fix ave/atom</A> commands. If you wish to sum a
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<A HREF = "fix_ave_atom.html">fix ave/atom</A> commands. If you wish to sum a
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per-atom quantity into a single global quantity, see the <A HREF = "compute_sum.html">compute
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per-atom quantity into a single global quantity, see the <A HREF = "compute_reduce.html">compute
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sum</A> command.
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reduce</A> command.
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</P>
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</P>
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<P><A HREF = "compute.html">Computes</A> that produce global quantities are those which
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<P><A HREF = "compute.html">Computes</A> that produce global quantities are those which
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do not have the word <I>atom</I> in their style name. Only a few
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do not have the word <I>atom</I> in their style name. Only a few
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@ -111,15 +111,15 @@ averaging is done; values are simply generated on timesteps
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previously defined in the input script. If no bracketed term is
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previously defined in the input script. If no bracketed term is
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appended, the global scalar calculated by the compute is used. If a
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appended, the global scalar calculated by the compute is used. If a
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bracketed term is appended, the Nth vector value calculated by the
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bracketed term is appended, the Nth vector value calculated by the
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compute is used. Note that there is a <A HREF = "compute_sum.html">compute sum</A>
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compute is used. Note that there is a <A HREF = "compute_reduce.html">compute
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command which sums per-atom quantities into a global scalar or vector
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reduce</A> command which can sum per-atom quantities
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which can thus be accessed by fix ave/time. Or it can be a compute
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into a global scalar or vector which can thus be accessed by fix
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defined not in your input script, but by <A HREF = "thermo_style.html">thermodynamic
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ave/time. Or it can be a compute defined not in your input script,
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output</A> or other fixes such as <A HREF = "fix_nvt.html">fix
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but by <A HREF = "thermo_style.html">thermodynamic output</A> or other fixes such as
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nvt</A> or <A HREF = "fix_temp_rescale.html">fix temp/rescale</A>. See
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<A HREF = "fix_nvt.html">fix nvt</A> or <A HREF = "fix_temp_rescale.html">fix temp/rescale</A>.
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the doc pages for these commands which give the IDs of these computes.
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See the doc pages for these commands which give the IDs of these
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Users can also write code for their own compute styles and <A HREF = "Section_modify.html">add them
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computes. Users can also write code for their own compute styles and
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to LAMMPS</A>.
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<A HREF = "Section_modify.html">add them to LAMMPS</A>.
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</P>
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</P>
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<P>If a value begins with "f_", a fix ID must follow which has been
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<P>If a value begins with "f_", a fix ID must follow which has been
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previously defined in the input script. If no bracketed term is
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previously defined in the input script. If no bracketed term is
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@ -65,7 +65,7 @@ to spatial- or time-average per-atom quantities from a compute, fix,
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or variable, then see the "fix ave/spatial"_fix_ave_spatial.html or
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or variable, then see the "fix ave/spatial"_fix_ave_spatial.html or
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"fix ave/atom"_fix_ave_atom.html commands. If you wish to sum a
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"fix ave/atom"_fix_ave_atom.html commands. If you wish to sum a
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per-atom quantity into a single global quantity, see the "compute
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per-atom quantity into a single global quantity, see the "compute
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sum"_compute_sum.html command.
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reduce"_compute_reduce.html command.
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"Computes"_compute.html that produce global quantities are those which
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"Computes"_compute.html that produce global quantities are those which
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do not have the word {atom} in their style name. Only a few
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do not have the word {atom} in their style name. Only a few
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@ -98,15 +98,15 @@ If a value begins with "c_", a compute ID must follow which has been
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previously defined in the input script. If no bracketed term is
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previously defined in the input script. If no bracketed term is
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appended, the global scalar calculated by the compute is used. If a
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appended, the global scalar calculated by the compute is used. If a
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bracketed term is appended, the Nth vector value calculated by the
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bracketed term is appended, the Nth vector value calculated by the
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compute is used. Note that there is a "compute sum"_compute_sum.html
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compute is used. Note that there is a "compute
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command which sums per-atom quantities into a global scalar or vector
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reduce"_compute_reduce.html command which can sum per-atom quantities
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which can thus be accessed by fix ave/time. Or it can be a compute
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into a global scalar or vector which can thus be accessed by fix
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defined not in your input script, but by "thermodynamic
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ave/time. Or it can be a compute defined not in your input script,
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output"_thermo_style.html or other fixes such as "fix
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but by "thermodynamic output"_thermo_style.html or other fixes such as
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nvt"_fix_nvt.html or "fix temp/rescale"_fix_temp_rescale.html. See
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"fix nvt"_fix_nvt.html or "fix temp/rescale"_fix_temp_rescale.html.
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the doc pages for these commands which give the IDs of these computes.
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See the doc pages for these commands which give the IDs of these
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Users can also write code for their own compute styles and "add them
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computes. Users can also write code for their own compute styles and
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to LAMMPS"_Section_modify.html.
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"add them to LAMMPS"_Section_modify.html.
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If a value begins with "f_", a fix ID must follow which has been
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If a value begins with "f_", a fix ID must follow which has been
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previously defined in the input script. If no bracketed term is
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previously defined in the input script. If no bracketed term is
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@ -221,9 +221,10 @@ been defined elsewhere in the input script. See the
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<A HREF = "compute.html">compute</A> command for details. Note that only global
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<A HREF = "compute.html">compute</A> command for details. Note that only global
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scalar or vector quantities calculated by a compute can be output as
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scalar or vector quantities calculated by a compute can be output as
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thermodynamic data; per-atom quantities calcalated by a compute can be
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thermodynamic data; per-atom quantities calcalated by a compute can be
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output by the <A HREF = "dump.html">dump custom</A> command. There is a <A HREF = "compute_sum.html">compute
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output by the <A HREF = "dump.html">dump custom</A> command. There is a <A HREF = "compute_reduce.html">compute
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sum</A> command which sums per-atom quantities into a
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reduce</A> command which can sum per-atom quantities
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global scalar or vector which can be output by thermo_style custom.
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into a global scalar or vector which can be output by thermo_style
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custom.
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</P>
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</P>
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<P>Note that some computes calculate "intensive" global quantities like
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<P>Note that some computes calculate "intensive" global quantities like
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temperature; others calculate "extensive" global quantities like
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temperature; others calculate "extensive" global quantities like
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@ -216,8 +216,9 @@ been defined elsewhere in the input script. See the
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scalar or vector quantities calculated by a compute can be output as
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scalar or vector quantities calculated by a compute can be output as
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thermodynamic data; per-atom quantities calcalated by a compute can be
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thermodynamic data; per-atom quantities calcalated by a compute can be
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output by the "dump custom"_dump.html command. There is a "compute
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output by the "dump custom"_dump.html command. There is a "compute
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sum"_compute_sum.html command which sums per-atom quantities into a
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reduce"_compute_reduce.html command which can sum per-atom quantities
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global scalar or vector which can be output by thermo_style custom.
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into a global scalar or vector which can be output by thermo_style
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custom.
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Note that some computes calculate "intensive" global quantities like
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Note that some computes calculate "intensive" global quantities like
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temperature; others calculate "extensive" global quantities like
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temperature; others calculate "extensive" global quantities like
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Reference in New Issue
Block a user