git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4224 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp
2010-06-02 20:38:41 +00:00
parent 9a4a2f283b
commit a64c2fa1e3
4 changed files with 28 additions and 14 deletions

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@ -58,9 +58,9 @@ molecule ID, but does not check for this at the time of deletion.
<P>If the setting for the <I>molecule</I> keyword is <I>yes</I>, then when an atom
is chosen for deletion, the entire molecule it is part of is deleted.
The count of deleted atoms is incremented by the number of atoms in
the molecule. If the molecule ID of the chosen atom is 0, then it is
assumed to not be part of a molecule, and just the single atom is
deleted.
the molecule, which may make it exceed <I>M</I>. If the molecule ID of the
chosen atom is 0, then it is assumed to not be part of a molecule, and
just the single atom is deleted.
</P>
<P>As an example, if you wish to delete 10 water molecules every <I>N</I>
steps, you should set <I>M</I> to 30. If only the water's oxygen atoms

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@ -47,9 +47,9 @@ molecule ID, but does not check for this at the time of deletion.
If the setting for the {molecule} keyword is {yes}, then when an atom
is chosen for deletion, the entire molecule it is part of is deleted.
The count of deleted atoms is incremented by the number of atoms in
the molecule. If the molecule ID of the chosen atom is 0, then it is
assumed to not be part of a molecule, and just the single atom is
deleted.
the molecule, which may make it exceed {M}. If the molecule ID of the
chosen atom is 0, then it is assumed to not be part of a molecule, and
just the single atom is deleted.
As an example, if you wish to delete 10 water molecules every {N}
steps, you should set {M} to 30. If only the water's oxygen atoms

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@ -50,10 +50,17 @@ thermo_modify command after it.
</P>
<P>The <I>lost</I> keyword determines whether LAMMPS checks for lost atoms
each time it computes thermodynamics and what it does if atoms are
lost. If the value is <I>ignore</I>, LAMMPS does not check for lost atoms.
If the value is <I>error</I> or <I>warn</I>, LAMMPS checks and either issues an
error or warning. The code will exit with an error and continue with
a warning. This can be a useful debugging option.
lost. An atom can be "lost" if it moves across a non-periodic
simulation box <A HREF = "boundary.html">boundary</A> or if it moves more than a box
length outside the simulation domain (or more than a processor
sub-domain length) before reneighboring occurs. The latter case is
typically due to bad dynamics, e.g. too large a timestep or huge
forces and velocities. If the value is <I>ignore</I>, LAMMPS does not
check for lost atoms. If the value is <I>error</I> or <I>warn</I>, LAMMPS
checks and either issues an error or warning. The code will exit with
an error and continue with a warning. A warning will only be issued
once, the first time an atom is lost. This can be a useful debugging
option.
</P>
<P>The <I>norm</I> keyword determines whether various thermodynamic output
values are normalized by the number of atoms or not, depending on

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@ -45,10 +45,17 @@ thermo_modify command after it.
The {lost} keyword determines whether LAMMPS checks for lost atoms
each time it computes thermodynamics and what it does if atoms are
lost. If the value is {ignore}, LAMMPS does not check for lost atoms.
If the value is {error} or {warn}, LAMMPS checks and either issues an
error or warning. The code will exit with an error and continue with
a warning. This can be a useful debugging option.
lost. An atom can be "lost" if it moves across a non-periodic
simulation box "boundary"_boundary.html or if it moves more than a box
length outside the simulation domain (or more than a processor
sub-domain length) before reneighboring occurs. The latter case is
typically due to bad dynamics, e.g. too large a timestep or huge
forces and velocities. If the value is {ignore}, LAMMPS does not
check for lost atoms. If the value is {error} or {warn}, LAMMPS
checks and either issues an error or warning. The code will exit with
an error and continue with a warning. A warning will only be issued
once, the first time an atom is lost. This can be a useful debugging
option.
The {norm} keyword determines whether various thermodynamic output
values are normalized by the number of atoms or not, depending on