git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8178 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2012-05-24 13:31:42 +00:00
parent bdbd3abf3f
commit b02227547d
4 changed files with 76 additions and 18 deletions

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@ -17,9 +17,14 @@
</P> </P>
<PRE>fix ID group-ID temp/berendsen Tstart Tstop Tdamp <PRE>fix ID group-ID temp/berendsen Tstart Tstop Tdamp
</PRE> </PRE>
<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command <UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
<LI>temp/berendsen = style name of this fix command
<LI>Tstart,Tstop = desired temperature at start/end of run <LI>temp/berendsen = style name of this fix command
<LI>Tstart,Tstop = desired temperature at start/end of run
<PRE> Tstart can be a variable (see below)
</PRE>
<LI>Tdamp = temperature damping parameter (time units) <LI>Tdamp = temperature damping parameter (time units)
</UL> </UL>
<P><B>Examples:</B> <P><B>Examples:</B>
@ -46,6 +51,17 @@ example, a value of 100.0 means to relax the temperature in a timespan
of (roughly) 100 time units (tau or fmsec or psec - see the of (roughly) 100 time units (tau or fmsec or psec - see the
<A HREF = "units.html">units</A> command). <A HREF = "units.html">units</A> command).
</P> </P>
<P><I>Tstart</I> can be specified as an equal-style <A HREF = "variable.html">variable</A>.
In this case, the <I>Tstop</I> setting is ignored. If the value is a
variable, it should be specified as v_name, where name is the variable
name. In this case, the variable will be evaluated each timestep, and
its value used to determine the target temperature.
</P>
<P>Equal-style variables can specify formulas with various mathematical
functions, and include <A HREF = "thermo_style.html">thermo_style</A> command
keywords for the simulation box parameters and timestep and elapsed
time. Thus it is easy to specify a time-dependent temperature.
</P>
<P>IMPORTANT NOTE: Unlike the <A HREF = "fix_nh.html">fix nvt</A> command which <P>IMPORTANT NOTE: Unlike the <A HREF = "fix_nh.html">fix nvt</A> command which
performs Nose/Hoover thermostatting AND time integration, this fix performs Nose/Hoover thermostatting AND time integration, this fix
does NOT perform time integration. It only modifies velocities to does NOT perform time integration. It only modifies velocities to

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@ -13,10 +13,11 @@ fix temp/berendsen/cuda command :h3
fix ID group-ID temp/berendsen Tstart Tstop Tdamp :pre fix ID group-ID temp/berendsen Tstart Tstop Tdamp :pre
ID, group-ID are documented in "fix"_fix.html command ID, group-ID are documented in "fix"_fix.html command :ulb,l
temp/berendsen = style name of this fix command temp/berendsen = style name of this fix command :l
Tstart,Tstop = desired temperature at start/end of run Tstart,Tstop = desired temperature at start/end of run :l
Tdamp = temperature damping parameter (time units) :ul Tstart can be a variable (see below) :pre
Tdamp = temperature damping parameter (time units) :l,ule
[Examples:] [Examples:]
@ -42,6 +43,17 @@ example, a value of 100.0 means to relax the temperature in a timespan
of (roughly) 100 time units (tau or fmsec or psec - see the of (roughly) 100 time units (tau or fmsec or psec - see the
"units"_units.html command). "units"_units.html command).
{Tstart} can be specified as an equal-style "variable"_variable.html.
In this case, the {Tstop} setting is ignored. If the value is a
variable, it should be specified as v_name, where name is the variable
name. In this case, the variable will be evaluated each timestep, and
its value used to determine the target temperature.
Equal-style variables can specify formulas with various mathematical
functions, and include "thermo_style"_thermo_style.html command
keywords for the simulation box parameters and timestep and elapsed
time. Thus it is easy to specify a time-dependent temperature.
IMPORTANT NOTE: Unlike the "fix nvt"_fix_nh.html command which IMPORTANT NOTE: Unlike the "fix nvt"_fix_nh.html command which
performs Nose/Hoover thermostatting AND time integration, this fix performs Nose/Hoover thermostatting AND time integration, this fix
does NOT perform time integration. It only modifies velocities to does NOT perform time integration. It only modifies velocities to

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@ -19,11 +19,18 @@
</P> </P>
<PRE>fix ID group-ID temp/rescale N Tstart Tstop window fraction <PRE>fix ID group-ID temp/rescale N Tstart Tstop window fraction
</PRE> </PRE>
<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command <UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
<LI>temp/rescale = style name of this fix command
<LI>N = perform rescaling every N steps <LI>temp/rescale = style name of this fix command
<LI>Tstart,Tstop = desired temperature at start/end of run (temperature units)
<LI>window = only rescale if temperature is outside this window (temperature units) <LI>N = perform rescaling every N steps
<LI>Tstart,Tstop = desired temperature at start/end of run (temperature units)
<PRE> Tstart can be a variable (see below)
</PRE>
<LI>window = only rescale if temperature is outside this window (temperature units)
<LI>fraction = rescale to target temperature by this fraction <LI>fraction = rescale to target temperature by this fraction
</UL> </UL>
<P><B>Examples:</B> <P><B>Examples:</B>
@ -48,6 +55,17 @@ before thermostatting takes place; see the description below.
ramped value between the <I>Tstart</I> and <I>Tstop</I> temperatures at the ramped value between the <I>Tstart</I> and <I>Tstop</I> temperatures at the
beginning and end of the run. beginning and end of the run.
</P> </P>
<P><I>Tstart</I> can be specified as an equal-style <A HREF = "variable.html">variable</A>.
In this case, the <I>Tstop</I> setting is ignored. If the value is a
variable, it should be specified as v_name, where name is the variable
name. In this case, the variable will be evaluated each timestep, and
its value used to determine the target temperature.
</P>
<P>Equal-style variables can specify formulas with various mathematical
functions, and include <A HREF = "thermo_style.html">thermo_style</A> command
keywords for the simulation box parameters and timestep and elapsed
time. Thus it is easy to specify a time-dependent temperature.
</P>
<P>Rescaling is only performed if the difference between the current and <P>Rescaling is only performed if the difference between the current and
desired temperatures is greater than the <I>window</I> value. The amount desired temperatures is greater than the <I>window</I> value. The amount
of rescaling that is applied is a <I>fraction</I> (from 0.0 to 1.0) of the of rescaling that is applied is a <I>fraction</I> (from 0.0 to 1.0) of the

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@ -14,12 +14,13 @@ fix temp/rescale/limit/cuda command :h3
fix ID group-ID temp/rescale N Tstart Tstop window fraction :pre fix ID group-ID temp/rescale N Tstart Tstop window fraction :pre
ID, group-ID are documented in "fix"_fix.html command ID, group-ID are documented in "fix"_fix.html command :ulb,l
temp/rescale = style name of this fix command temp/rescale = style name of this fix command :l
N = perform rescaling every N steps N = perform rescaling every N steps :l
Tstart,Tstop = desired temperature at start/end of run (temperature units) Tstart,Tstop = desired temperature at start/end of run (temperature units) :l
window = only rescale if temperature is outside this window (temperature units) Tstart can be a variable (see below) :pre
fraction = rescale to target temperature by this fraction :ul window = only rescale if temperature is outside this window (temperature units) :l
fraction = rescale to target temperature by this fraction :l,ule
[Examples:] [Examples:]
@ -43,6 +44,17 @@ Rescaling is performed every N timesteps. The target temperature is a
ramped value between the {Tstart} and {Tstop} temperatures at the ramped value between the {Tstart} and {Tstop} temperatures at the
beginning and end of the run. beginning and end of the run.
{Tstart} can be specified as an equal-style "variable"_variable.html.
In this case, the {Tstop} setting is ignored. If the value is a
variable, it should be specified as v_name, where name is the variable
name. In this case, the variable will be evaluated each timestep, and
its value used to determine the target temperature.
Equal-style variables can specify formulas with various mathematical
functions, and include "thermo_style"_thermo_style.html command
keywords for the simulation box parameters and timestep and elapsed
time. Thus it is easy to specify a time-dependent temperature.
Rescaling is only performed if the difference between the current and Rescaling is only performed if the difference between the current and
desired temperatures is greater than the {window} value. The amount desired temperatures is greater than the {window} value. The amount
of rescaling that is applied is a {fraction} (from 0.0 to 1.0) of the of rescaling that is applied is a {fraction} (from 0.0 to 1.0) of the