forked from lijiext/lammps
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11891 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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@ -216,6 +216,11 @@ command must have been previously used to define the lattice spacing.
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Note that the units choice affects all the keyword values that have
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units of distance or velocity.
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</P>
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<P>IMPORTANT NOTE: If you are monitoring the temperature of a system
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where the atom count is changing due to adding atoms, you typically
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should use the <A HREF = "compute_modify.html">compute_modify dynamic yes</A>
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command for the temperature compute you are using.
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</P>
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<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
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</P>
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<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.
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Note that the units choice affects all the keyword values that have
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units of distance or velocity.
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IMPORTANT NOTE: If you are monitoring the temperature of a system
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where the atom count is changing due to adding atoms, you typically
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should use the "compute_modify dynamic yes"_compute_modify.html
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command for the temperature compute you are using.
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[Restart, fix_modify, output, run start/stop, minimize info:]
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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.
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removed. Thus you should not remove atoms too frequently or you will
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incur overhead due to the cost of building neighbor lists.
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</P>
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<P>IMPORTANT NOTE: If you are monitoring the temperature of a system
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where the atom count is changing due to evaporation, you typically
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should use the <A HREF = "compute_modify.html">compute_modify dynamic yes</A>
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command for the temperature compute you are using.
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</P>
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<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
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</P>
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<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
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removed. Thus you should not remove atoms too frequently or you will
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incur overhead due to the cost of building neighbor lists.
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IMPORTANT NOTE: If you are monitoring the temperature of a system
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where the atom count is changing due to evaporation, you typically
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should use the "compute_modify dynamic yes"_compute_modify.html
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command for the temperature compute you are using.
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[Restart, fix_modify, output, run start/stop, minimize info:]
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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
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ignored. For non-ideal gas reservoirs, the user may also specify the
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fugacity coefficient using the <I>fugacity_coeff</I> keyword.
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</P>
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<P>Use of this fix typically will cause the number of atoms to fluctuate,
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therefore, you will want to use the
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<A HREF = "compute_modify.html">compute_modify</A> command to insure that the
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current number of atoms is used as a normalizing factor each time
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temperature is computed. Here is the necessary command:
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</P>
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<PRE>compute_modify thermo_temp dynamic yes
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</PRE>
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<P>If LJ units are used, note that a value of 0.18292026 is used by this
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fix as the reduced value for Planck's constant. This value was
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derived from LJ paramters for argon, where h* = h/sqrt(sigma^2 *
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epsilon * mass), sigma = 3.429 angstroms, epsilon/k = 121.85 K, and
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mass = 39.948 amu.
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</P>
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<P>IMPORTANT NOTE: If you are monitoring the temperature of a system
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where the particle count is changing due to adding/deleting particles,
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you typically should use the <A HREF = "compute_modify.html">compute_modify dynamic
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yes</A> command for the temperature compute you are
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using.
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</P>
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<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
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</P>
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<P>This fix writes the state of the deposition to <A HREF = "restart.html">binary restart
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@ -142,20 +142,18 @@ keyword, in which case the user-specified chemical potential is
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ignored. For non-ideal gas reservoirs, the user may also specify the
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fugacity coefficient using the {fugacity_coeff} keyword.
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Use of this fix typically will cause the number of atoms to fluctuate,
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therefore, you will want to use the
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"compute_modify"_compute_modify.html command to insure that the
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current number of atoms is used as a normalizing factor each time
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temperature is computed. Here is the necessary command:
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compute_modify thermo_temp dynamic yes :pre
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If LJ units are used, note that a value of 0.18292026 is used by this
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fix as the reduced value for Planck's constant. This value was
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derived from LJ paramters for argon, where h* = h/sqrt(sigma^2 *
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epsilon * mass), sigma = 3.429 angstroms, epsilon/k = 121.85 K, and
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mass = 39.948 amu.
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IMPORTANT NOTE: If you are monitoring the temperature of a system
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where the particle count is changing due to adding/deleting particles,
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you typically should use the "compute_modify dynamic
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yes"_compute_modify.html command for the temperature compute you are
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using.
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[Restart, fix_modify, output, run start/stop, minimize info:]
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This fix writes the state of the deposition to "binary restart
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@ -172,6 +172,12 @@ insertions, it prints a warning.
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or y direction (2d). This enables pouring particles from a
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successively higher height over time.
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</P>
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<P>IMPORTANT NOTE: If you are monitoring the temperature of a system
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where the particle count is changing due to adding particles, you
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typically should use the <A HREF = "compute_modify.html">compute_modify dynamic
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yes</A> command for the temperature compute you are
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using.
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</P>
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<HR>
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<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)
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or y direction (2d). This enables pouring particles from a
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successively higher height over time.
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IMPORTANT NOTE: If you are monitoring the temperature of a system
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where the particle count is changing due to adding particles, you
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typically should use the "compute_modify dynamic
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yes"_compute_modify.html command for the temperature compute you are
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using.
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:line
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[Restart, fix_modify, output, run start/stop, minimize info:]
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