git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11891 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2014-05-02 16:04:18 +00:00
parent 770c6e6092
commit 15af219086
8 changed files with 44 additions and 16 deletions

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@ -216,6 +216,11 @@ command must have been previously used to define the lattice spacing.
Note that the units choice affects all the keyword values that have
units of distance or velocity.
</P>
<P>IMPORTANT NOTE: If you are monitoring the temperature of a system
where the atom count is changing due to adding atoms, you typically
should use the <A HREF = "compute_modify.html">compute_modify dynamic yes</A>
command for the temperature compute you are using.
</P>
<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
</P>
<P>This fix writes the state of the deposition to <A HREF = "restart.html">binary restart

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@ -204,6 +204,11 @@ command must have been previously used to define the lattice spacing.
Note that the units choice affects all the keyword values that have
units of distance or velocity.
IMPORTANT NOTE: If you are monitoring the temperature of a system
where the atom count is changing due to adding atoms, you typically
should use the "compute_modify dynamic yes"_compute_modify.html
command for the temperature compute you are using.
[Restart, fix_modify, output, run start/stop, minimize info:]
This fix writes the state of the deposition to "binary restart

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@ -72,6 +72,11 @@ inside the evaporation region or not.
removed. Thus you should not remove atoms too frequently or you will
incur overhead due to the cost of building neighbor lists.
</P>
<P>IMPORTANT NOTE: If you are monitoring the temperature of a system
where the atom count is changing due to evaporation, you typically
should use the <A HREF = "compute_modify.html">compute_modify dynamic yes</A>
command for the temperature compute you are using.
</P>
<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
</P>
<P>No information about this fix is written to <A HREF = "restart.html">binary restart

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@ -61,6 +61,11 @@ Note that neighbor lists are re-built on timesteps that atoms are
removed. Thus you should not remove atoms too frequently or you will
incur overhead due to the cost of building neighbor lists.
IMPORTANT NOTE: If you are monitoring the temperature of a system
where the atom count is changing due to evaporation, you typically
should use the "compute_modify dynamic yes"_compute_modify.html
command for the temperature compute you are using.
[Restart, fix_modify, output, run start/stop, minimize info:]
No information about this fix is written to "binary restart

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@ -158,20 +158,18 @@ keyword, in which case the user-specified chemical potential is
ignored. For non-ideal gas reservoirs, the user may also specify the
fugacity coefficient using the <I>fugacity_coeff</I> keyword.
</P>
<P>Use of this fix typically will cause the number of atoms to fluctuate,
therefore, you will want to use the
<A HREF = "compute_modify.html">compute_modify</A> command to insure that the
current number of atoms is used as a normalizing factor each time
temperature is computed. Here is the necessary command:
</P>
<PRE>compute_modify thermo_temp dynamic yes
</PRE>
<P>If LJ units are used, note that a value of 0.18292026 is used by this
fix as the reduced value for Planck's constant. This value was
derived from LJ paramters for argon, where h* = h/sqrt(sigma^2 *
epsilon * mass), sigma = 3.429 angstroms, epsilon/k = 121.85 K, and
mass = 39.948 amu.
</P>
<P>IMPORTANT NOTE: If you are monitoring the temperature of a system
where the particle count is changing due to adding/deleting particles,
you typically should use the <A HREF = "compute_modify.html">compute_modify dynamic
yes</A> command for the temperature compute you are
using.
</P>
<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
</P>
<P>This fix writes the state of the deposition to <A HREF = "restart.html">binary restart

View File

@ -142,20 +142,18 @@ keyword, in which case the user-specified chemical potential is
ignored. For non-ideal gas reservoirs, the user may also specify the
fugacity coefficient using the {fugacity_coeff} keyword.
Use of this fix typically will cause the number of atoms to fluctuate,
therefore, you will want to use the
"compute_modify"_compute_modify.html command to insure that the
current number of atoms is used as a normalizing factor each time
temperature is computed. Here is the necessary command:
compute_modify thermo_temp dynamic yes :pre
If LJ units are used, note that a value of 0.18292026 is used by this
fix as the reduced value for Planck's constant. This value was
derived from LJ paramters for argon, where h* = h/sqrt(sigma^2 *
epsilon * mass), sigma = 3.429 angstroms, epsilon/k = 121.85 K, and
mass = 39.948 amu.
IMPORTANT NOTE: If you are monitoring the temperature of a system
where the particle count is changing due to adding/deleting particles,
you typically should use the "compute_modify dynamic
yes"_compute_modify.html command for the temperature compute you are
using.
[Restart, fix_modify, output, run start/stop, minimize info:]
This fix writes the state of the deposition to "binary restart

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@ -172,6 +172,12 @@ insertions, it prints a warning.
or y direction (2d). This enables pouring particles from a
successively higher height over time.
</P>
<P>IMPORTANT NOTE: If you are monitoring the temperature of a system
where the particle count is changing due to adding particles, you
typically should use the <A HREF = "compute_modify.html">compute_modify dynamic
yes</A> command for the temperature compute you are
using.
</P>
<HR>
<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>

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@ -161,6 +161,12 @@ The {rate} option moves the insertion volume in the z direction (3d)
or y direction (2d). This enables pouring particles from a
successively higher height over time.
IMPORTANT NOTE: If you are monitoring the temperature of a system
where the particle count is changing due to adding particles, you
typically should use the "compute_modify dynamic
yes"_compute_modify.html command for the temperature compute you are
using.
:line
[Restart, fix_modify, output, run start/stop, minimize info:]