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102 lines
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102 lines
4.0 KiB
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<HTML>
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<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A>
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<H3>thermo_modify command
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</H3>
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<P><B>Syntax:</B>
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</P>
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<PRE>thermo_modify keyword value ...
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</PRE>
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<UL><LI>one or more keyword/value pairs may be listed
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<LI>keyword = <I>temp</I> or <I>lost</I> or <I>norm</I> or <I>flush</I> or <I>line</I> or <I>format</I>
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<PRE> <I>temp</I> value = ID of temperature
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<I>lost</I> value = <I>error</I> or <I>warn</I> or <I>ignore</I>
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<I>norm</I> value = <I>yes</I> or <I>no</I>
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<I>flush</I> value = <I>yes</I> or <I>no</I>
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<I>line</I> value = <I>one</I> or <I>multi</I>
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<I>format</I> value = <I>int</I> string or <I>float</I> string or N string
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N = integer from 1 to # of quantities being printed
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string = C-style format string
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<I>window</I> value = N
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N = number of previous print-outs to average over
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</PRE>
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</UL>
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<P><B>Examples:</B>
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</P>
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<PRE>thermo_modify temp mydef
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thermo_modify lost no flush yes
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thermo_modify line multi format float %g format 3 %15.8g
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</PRE>
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<P><B>Description:</B>
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</P>
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<P>Set options for how thermodynamics are computed and printed by LAMMPS.
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</P>
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<P>The <I>temp</I> option allows you to specify how temperature is computed
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when used to output thermodynamic info (temperature, kinetic energy,
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pressure). Different methods of computing temperature can be defined
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via the <A HREF = "temperature.html">temperature</A> command.
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</P>
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<P>The <I>lost</I> option determines whether LAMMPS checks for lost atoms each
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time it computes thermodynamics and what it does if atoms are lost.
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If the value is <I>ignore</I>, LAMMPS does not check for lost atoms. If
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the value is <I>error</I> or <I>warn</I>, LAMMPS checks and either issues an
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error or warning. The code will exit with an error and continue with
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a warning. This can be a useful debugging option.
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</P>
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<P>The <I>norm</I> option determines whether the thermodynamic print-out is
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normalized by the number of atoms or is the total summed across all
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atoms. Different unit styles have different defaults for this
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setting.
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</P>
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<P>The <I>flush</I> option invokes a flush operation after thermodynamic info
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is written to the log file. This insures the output in that file is
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current (no buffering by the OS), even if LAMMPS halts before the
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simulation completes.
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</P>
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<P>The <I>line</I> option determines whether thermodynamics will be printed as
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a series of numeric values on one line or in a multi-line format with
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3 quantities with text strings per line and a dashed-line header
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containing the timestep and CPU time. This modify option overrides
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the <I>one</I> and <I>multi</I> thermo_style settings.
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</P>
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<P>The <I>format</I> option sets the numeric format of individual printed
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quantities. The <I>int</I> and <I>float</I> settings set the format for all
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integer or floating-point quantities printed. The setting with a
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numeric value (e.g. format 5 %10.4g) sets the format of the Nth value
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printed. If the format for a specific value has been set, it will
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take precedent over the <I>int</I> or <I>float</I> setting.
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</P>
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<P>The <I>window</I> option sets the number of previous thermodynamic screen
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outputs over which <A HREF = "thermo_style.html">thermo_style custom</A> <I>ave</I>
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quantities are averaged when printed.
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</P>
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<P><B>Restrictions:</B> none
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</P>
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<P><B>Related commands:</B>
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</P>
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<P><A HREF = "thermo.html">thermo</A>, <A HREF = "thermo_style.html">thermo_style</A>,
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<A HREF = "temperature.html">temperature</A>
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</P>
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<P><B>Default:</B>
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</P>
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<P>The option defaults are temp = default, lost = error, norm = yes for
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unit style of <I>lj</I>, norm = no for unit style of <I>real</I> and <I>metal</I>,
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flush = no, window = 10. The defaults for the line and format options
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depend on the thermo style. For styles "one", "granular", and
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"custom" the line and format defaults are "one", "%8d", and "%12.8g".
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For style "multi", the line and format defaults are "multi", "%8d",
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and "%14.4f".
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</P>
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</HTML>
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