git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4224 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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@ -58,9 +58,9 @@ molecule ID, but does not check for this at the time of deletion.
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<P>If the setting for the <I>molecule</I> keyword is <I>yes</I>, then when an atom
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is chosen for deletion, the entire molecule it is part of is deleted.
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The count of deleted atoms is incremented by the number of atoms in
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the molecule. If the molecule ID of the chosen atom is 0, then it is
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assumed to not be part of a molecule, and just the single atom is
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deleted.
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the molecule, which may make it exceed <I>M</I>. If the molecule ID of the
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chosen atom is 0, then it is assumed to not be part of a molecule, and
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just the single atom is deleted.
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</P>
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<P>As an example, if you wish to delete 10 water molecules every <I>N</I>
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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.
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If the setting for the {molecule} keyword is {yes}, then when an atom
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is chosen for deletion, the entire molecule it is part of is deleted.
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The count of deleted atoms is incremented by the number of atoms in
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the molecule. If the molecule ID of the chosen atom is 0, then it is
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assumed to not be part of a molecule, and just the single atom is
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deleted.
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the molecule, which may make it exceed {M}. If the molecule ID of the
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chosen atom is 0, then it is assumed to not be part of a molecule, and
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just the single atom is deleted.
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As an example, if you wish to delete 10 water molecules every {N}
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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.
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</P>
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<P>The <I>lost</I> keyword determines whether LAMMPS checks for lost atoms
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each time it computes thermodynamics and what it does if atoms are
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lost. If the value is <I>ignore</I>, LAMMPS does not check for lost atoms.
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If the value is <I>error</I> or <I>warn</I>, LAMMPS checks and either issues an
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error or warning. The code will exit with an error and continue with
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a warning. This can be a useful debugging option.
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lost. An atom can be "lost" if it moves across a non-periodic
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simulation box <A HREF = "boundary.html">boundary</A> or if it moves more than a box
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length outside the simulation domain (or more than a processor
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sub-domain length) before reneighboring occurs. The latter case is
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typically due to bad dynamics, e.g. too large a timestep or huge
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forces and velocities. If the value is <I>ignore</I>, LAMMPS does not
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check for lost atoms. If the value is <I>error</I> or <I>warn</I>, LAMMPS
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checks and either issues an error or warning. The code will exit with
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an error and continue with a warning. A warning will only be issued
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once, the first time an atom is lost. This can be a useful debugging
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option.
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</P>
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<P>The <I>norm</I> keyword determines whether various thermodynamic output
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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.
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The {lost} keyword determines whether LAMMPS checks for lost atoms
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each time it computes thermodynamics and what it does if atoms are
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lost. If the value is {ignore}, LAMMPS does not check for lost atoms.
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If the value is {error} or {warn}, LAMMPS checks and either issues an
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error or warning. The code will exit with an error and continue with
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a warning. This can be a useful debugging option.
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lost. An atom can be "lost" if it moves across a non-periodic
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simulation box "boundary"_boundary.html or if it moves more than a box
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length outside the simulation domain (or more than a processor
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sub-domain length) before reneighboring occurs. The latter case is
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typically due to bad dynamics, e.g. too large a timestep or huge
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forces and velocities. If the value is {ignore}, LAMMPS does not
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check for lost atoms. If the value is {error} or {warn}, LAMMPS
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checks and either issues an error or warning. The code will exit with
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an error and continue with a warning. A warning will only be issued
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once, the first time an atom is lost. This can be a useful debugging
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option.
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The {norm} keyword determines whether various thermodynamic output
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values are normalized by the number of atoms or not, depending on
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