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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4476 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp 2010-08-10 15:27:57 +00:00
parent 514421d8fb
commit c851b4ac54
4 changed files with 75 additions and 7 deletions
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4
doc/thermo.html
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@ -32,6 +32,10 @@ at the beginning and end.
<A HREF = "thermo_style.html">thermo_style</A> and
<A HREF = "thermo_modify.html">thermo_modify</A> commands.
</P>
<P>The timesteps on which thermo output is written can also be controlled
by a <A HREF = "variable.html">variable</A>. See the <A HREF = "thermo_modify.html">thermo_modify
every</A> command.
</P>
<P><B>Restrictions:</B> none
</P>
<P><B>Related commands:</B>

4
doc/thermo.txt
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@ -29,6 +29,10 @@ The content and format of what is printed is controlled by the
"thermo_style"_thermo_style.html and
"thermo_modify"_thermo_modify.html commands.
The timesteps on which thermo output is written can also be controlled
by a "variable"_variable.html. See the "thermo_modify
every"_thermo_modify.html command.
[Restrictions:] none
[Related commands:]

38
doc/thermo_modify.html
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@ -17,7 +17,8 @@
</PRE>
<UL><LI>one or more keyword/value pairs may be listed
<PRE>keyword = <I>lost</I> or <I>norm</I> or <I>flush</I> or <I>line</I> or <I>format</I> or <I>temp</I> or <I>press</I>:l
<LI>keyword = <I>lost</I> or <I>norm</I> or <I>flush</I> or <I>line</I> or <I>format</I> or <I>temp</I> or <I>press</I> or <I>every</I>
<I>lost</I> value = <I>error</I> or <I>warn</I> or <I>ignore</I>
<I>norm</I> value = <I>yes</I> or <I>no</I>
<I>flush</I> value = <I>yes</I> or <I>no</I>
@ -26,8 +27,9 @@
M = integer from 1 to N, where N = # of quantities being printed
string = C-style format string
<I>temp</I> value = compute ID that calculates a temperature
<I>press</I> value = compute ID that calculates a pressure
</PRE>
<I>press</I> value = compute ID that calculates a pressure
<I>every</I> value = v_name
v_name = an equal-style variable name
</UL>
<P><B>Examples:</B>
@ -133,6 +135,33 @@ the <I>temp</I> keyword comes before the <I>press</I> keyword, then the new
pressure compute specified by the <I>press</I> keyword will be unaffected
by the <I>temp</I> setting.
</P>
<P>The <I>every</I> keyword allows a variable to be specified which will
determine which timesteps thermodynamic output is generated. The
variable must be an <A HREF = "variable.html">equal-style variable</A>, and is
specified as v_name, where "name" is the variable name. The variable
is evaluated at the beginning of a run to determine the next timestep
at which a dump snapshot will be written out. On that timestep, the
variable will be evaluated again to determine the next timestep, etc.
Thus the variable should return timestep values. See the stagger()
and logfreq() math functions for <A HREF = "variable.html">equal-style
variables</A>, as examples of useful functions to use in
this context. Other similar math functions could easily be added as
options for <A HREF = "variable.html">equal-style variables</A>. In addition,
thermodynamic output will always occur on the first and last timestep
of each run.
</P>
<P>For example, the following commands will output thermodynamic info at
timesteps 0,10,20,30,100,200,300,1000,2000,etc:
</P>
<PRE>variable s equal logfreq(10,3,10)
thermo_modify 1 every v_s
</PRE>
<P>Note that the <I>every</I> keyword overrides the output frequency setting
made by the <A HREF = "thermo.html">thermo</A> command, by setting it to 0. If the
<A HREF = "thermo.html">thermo</A> command is later used to set the output frequency
to a non-zero value, then the variable setting of the thermo_modify
every command will be overridden.
</P>
<P><B>Restrictions:</B> none
</P>
<P><B>Related commands:</B>
@ -143,7 +172,8 @@ by the <I>temp</I> setting.
</P>
<P>The option defaults are lost = error, norm = yes for unit style of
<I>lj</I>, norm = no for unit style of <I>real</I> and <I>metal</I>, flush = no,
temp/press = compute IDs defined by thermo_style.
temp/press = compute IDs defined by thermo_style, every = non-variable
setting provided by the <A HREF = "thermo.html">thermo</A> command.
</P>
<P>The defaults for the line and format options depend on the thermo
style. For styles "one" and and "custom" the line and format defaults

36
doc/thermo_modify.txt
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@ -13,7 +13,7 @@ thermo_modify command :h3
thermo_modify keyword value ... :pre
one or more keyword/value pairs may be listed :ulb,l
keyword = {lost} or {norm} or {flush} or {line} or {format} or {temp} or {press}:l
keyword = {lost} or {norm} or {flush} or {line} or {format} or {temp} or {press} or {every} :l
{lost} value = {error} or {warn} or {ignore}
{norm} value = {yes} or {no}
{flush} value = {yes} or {no}
@ -22,7 +22,9 @@ keyword = {lost} or {norm} or {flush} or {line} or {format} or {temp} or {press}
M = integer from 1 to N, where N = # of quantities being printed
string = C-style format string
{temp} value = compute ID that calculates a temperature
{press} value = compute ID that calculates a pressure :pre
{press} value = compute ID that calculates a pressure
{every} value = v_name
v_name = an equal-style variable name
:ule
[Examples:]
@ -128,6 +130,33 @@ the {temp} keyword comes before the {press} keyword, then the new
pressure compute specified by the {press} keyword will be unaffected
by the {temp} setting.
The {every} keyword allows a variable to be specified which will
determine which timesteps thermodynamic output is generated. The
variable must be an "equal-style variable"_variable.html, and is
specified as v_name, where "name" is the variable name. The variable
is evaluated at the beginning of a run to determine the next timestep
at which a dump snapshot will be written out. On that timestep, the
variable will be evaluated again to determine the next timestep, etc.
Thus the variable should return timestep values. See the stagger()
and logfreq() math functions for "equal-style
variables"_variable.html, as examples of useful functions to use in
this context. Other similar math functions could easily be added as
options for "equal-style variables"_variable.html. In addition,
thermodynamic output will always occur on the first and last timestep
of each run.
For example, the following commands will output thermodynamic info at
timesteps 0,10,20,30,100,200,300,1000,2000,etc:
variable s equal logfreq(10,3,10)
thermo_modify 1 every v_s :pre
Note that the {every} keyword overrides the output frequency setting
made by the "thermo"_thermo.html command, by setting it to 0. If the
"thermo"_thermo.html command is later used to set the output frequency
to a non-zero value, then the variable setting of the thermo_modify
every command will be overridden.
[Restrictions:] none
[Related commands:]
@ -138,7 +167,8 @@ by the {temp} setting.
The option defaults are lost = error, norm = yes for unit style of
{lj}, norm = no for unit style of {real} and {metal}, flush = no,
temp/press = compute IDs defined by thermo_style.
temp/press = compute IDs defined by thermo_style, every = non-variable
setting provided by the "thermo"_thermo.html command.
The defaults for the line and format options depend on the thermo
style. For styles "one" and and "custom" the line and format defaults