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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1253 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2007-12-13 15:20:26 +00:00
parent 24dff7064c
commit 37a0314b3b
2 changed files with 65 additions and 56 deletions
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64
doc/fix_print.html
View File

@ -13,34 +13,46 @@
</H3>
<P><B>Syntax:</B>
</P>
<PRE>fix ID group-ID print N string
<PRE>fix ID group-ID print N string keyword value ...
</PRE>
<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
<LI>print = style name of this fix command
<LI>N = print every N steps
<LI>string = text string to print with optional variable names
</UL>
<P>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
print = style name of this fix command
N = print every N steps
string = text string to print with optional variable names
zero or more keyword/value pairs may be appended
keyword = <I>file</I> or <I>screen</I>
<I>file</I> value = filename
<I>screen</I> value = <I>yes</I> or <I>no</I>
</P>
<P><B>Examples:</B>
</P>
<PRE>fix extra all print 100 "Coords of marker atom = $x $y $z"
<PRE>fix extra all print 100 "Coords of marker atom = $x $y $z"
fix extra all print 100 "Coords of marker atom = $x $y $z" file coord.txt
</PRE>
<P><B>Description:</B>
</P>
<P>Print a text string to the screen and logfile every N steps during a
simulation run. This can be used for diagnostic purposes or even as a
debugging tool to monitor some quantity during a run. The text string
must be a single argument, so it should be enclosed in double quotes
if it is more than one word. If it contains variables it must be
enclosed in double quotes to insure they are not evaluated when the
input script is read, but will instead be evaluated when the string is
printed.
<P>Print a text string every N steps during a simulation run. This can
be used for diagnostic purposes or as a debugging tool to monitor some
quantity during a run. The text string must be a single argument, so
it should be enclosed in double quotes if it is more than one word.
If it contains variables it must be enclosed in double quotes to
insure they are not evaluated when the input script is read, but will
instead be evaluated when the string is printed.
</P>
<P>See the <A HREF = "variable.html">variable</A> command for a description of <I>equal</I>
style variables which are the most useful ones to use with the fix
print command, since they are evaluated afresh each timestep that the
fix print line is output. Equal-style variables can calculate complex
formulas involving atom and group properties, mathematical operations,
other variables, etc.
fix print line is output. Equal-style variables can calculate
formulas involving mathematical operations, atom properties, group
properties, thermodyanimc properties, global values calculated by a
<A HREF = "compute.html">compute</A> or <A HREF = "fix.html">fix</A>, or references to other
<A HREF = "variable.html">variables</A>.
</P>
<P>If the <I>file</I> keyword is used, a filename is specified to which the
output generated by this fix will be written.
</P>
<P>If the <I>screen</I> keyword is used, output by this fix to the screen and
logfile can be turned on or off as desired.
</P>
<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
</P>
@ -52,22 +64,14 @@ commands</A>. No parameter of this fix can be
used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
</P>
<P><B>Restrictions:</B>
</P>
<P>If <I>equal</I>-style variables are used which contain
<A HREF = "thermo_style.html">thermo_style custom</A> keywords for energy such as
pe, eng, evdwl, ebond, etc, then they will only be up-to-date on
timesteps where thermodynamics are computed. For example, if you
output thermodynamics every 100 steps, but issue a fix print command
with N = 2 that contains such a variable, the printed value will only
be current on timesteps that are a multiple of 100. This is because
the potential functions in LAMMPS (pairwise, bond, etc) only compute
energies on timesteps when thermodynamic output is being performed.
<P><B>Restrictions:</B> none
</P>
<P><B>Related commands:</B>
</P>
<P><A HREF = "variable.html">variable</A>, <A HREF = "print.html">print</A>
</P>
<P><B>Default:</B> none
<P><B>Default:</B>
</P>
<P>The option defaults are no file output and screen = yes.
</P>
</HTML>

57
doc/fix_print.txt
View File

@ -10,34 +10,46 @@ fix print command :h3
[Syntax:]
fix ID group-ID print N string :pre
fix ID group-ID print N string keyword value ... :pre
ID, group-ID are documented in "fix"_fix.html command
print = style name of this fix command
N = print every N steps
string = text string to print with optional variable names :ul
string = text string to print with optional variable names
zero or more keyword/value pairs may be appended
keyword = {file} or {screen}
{file} value = filename
{screen} value = {yes} or {no}
[Examples:]
fix extra all print 100 "Coords of marker atom = $x $y $z" :pre
fix extra all print 100 "Coords of marker atom = $x $y $z"
fix extra all print 100 "Coords of marker atom = $x $y $z" file coord.txt :pre
[Description:]
Print a text string to the screen and logfile every N steps during a
simulation run. This can be used for diagnostic purposes or even as a
debugging tool to monitor some quantity during a run. The text string
must be a single argument, so it should be enclosed in double quotes
if it is more than one word. If it contains variables it must be
enclosed in double quotes to insure they are not evaluated when the
input script is read, but will instead be evaluated when the string is
printed.
Print a text string every N steps during a simulation run. This can
be used for diagnostic purposes or as a debugging tool to monitor some
quantity during a run. The text string must be a single argument, so
it should be enclosed in double quotes if it is more than one word.
If it contains variables it must be enclosed in double quotes to
insure they are not evaluated when the input script is read, but will
instead be evaluated when the string is printed.
See the "variable"_variable.html command for a description of {equal}
style variables which are the most useful ones to use with the fix
print command, since they are evaluated afresh each timestep that the
fix print line is output. Equal-style variables can calculate complex
formulas involving atom and group properties, mathematical operations,
other variables, etc.
fix print line is output. Equal-style variables can calculate
formulas involving mathematical operations, atom properties, group
properties, thermodyanimc properties, global values calculated by a
"compute"_compute.html or "fix"_fix.html, or references to other
"variables"_variable.html.
If the {file} keyword is used, a filename is specified to which the
output generated by this fix will be written.
If the {screen} keyword is used, output by this fix to the screen and
logfile can be turned on or off as desired.
[Restart, fix_modify, output, run start/stop, minimize info:]
@ -49,20 +61,13 @@ commands"_Section_howto.html#4_15. No parameter of this fix can be
used with the {start/stop} keywords of the "run"_run.html command.
This fix is not invoked during "energy minimization"_minimize.html.
[Restrictions:]
If {equal}-style variables are used which contain
"thermo_style custom"_thermo_style.html keywords for energy such as
pe, eng, evdwl, ebond, etc, then they will only be up-to-date on
timesteps where thermodynamics are computed. For example, if you
output thermodynamics every 100 steps, but issue a fix print command
with N = 2 that contains such a variable, the printed value will only
be current on timesteps that are a multiple of 100. This is because
the potential functions in LAMMPS (pairwise, bond, etc) only compute
energies on timesteps when thermodynamic output is being performed.
[Restrictions:] none
[Related commands:]
"variable"_variable.html, "print"_print.html
[Default:] none
[Default:]
The option defaults are no file output and screen = yes.