forked from lijiext/lammps
141 lines
6.3 KiB
HTML
141 lines
6.3 KiB
HTML
<HTML>
|
|
<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>
|
|
</CENTER>
|
|
|
|
|
|
|
|
|
|
|
|
|
|
<HR>
|
|
|
|
<H3>thermo_modify command
|
|
</H3>
|
|
<P><B>Syntax:</B>
|
|
</P>
|
|
<PRE>thermo_modify keyword value ...
|
|
</PRE>
|
|
<UL><LI>one or more keyword/value pairs may be listed
|
|
|
|
<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>drot</I> or <I>grot</I>
|
|
|
|
<PRE> <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>
|
|
<I>line</I> value = <I>one</I> or <I>multi</I>
|
|
<I>format</I> values = <I>int</I> string or <I>float</I> string or M string
|
|
M = integer from 1 to N, where N = # of quantities being printed
|
|
string = C-style format string
|
|
<I>window</I> value = N
|
|
N = number of previous print-outs to average over
|
|
<I>temp</I> value = compute ID that calculates a temperature
|
|
<I>press</I> value = compute ID that calculates a pressure
|
|
<I>drot</I> value = compute ID that calculates rotational energy for dipolar atoms
|
|
<I>grot</I> value = compute ID that calculates rotational energy for granular atoms
|
|
</PRE>
|
|
|
|
</UL>
|
|
<P><B>Examples:</B>
|
|
</P>
|
|
<PRE>thermo_modify lost no flush yes
|
|
thermo_modify temp myTemp format 3 %15.8g
|
|
thermo_modify line multi format float %g
|
|
</PRE>
|
|
<P><B>Description:</B>
|
|
</P>
|
|
<P>Set options for how thermodynamic information is computed and printed
|
|
by LAMMPS.
|
|
</P>
|
|
<P>The <I>lost</I> keyword determines whether LAMMPS checks for lost atoms
|
|
each time it computes thermodynamics and what it does if atoms are
|
|
lost. If the value is <I>ignore</I>, LAMMPS does not check for lost atoms.
|
|
If the value is <I>error</I> or <I>warn</I>, LAMMPS checks and either issues an
|
|
error or warning. The code will exit with an error and continue with
|
|
a warning. This can be a useful debugging option.
|
|
</P>
|
|
<P>The <I>norm</I> keyword determines whether the thermodynamic print-out is
|
|
normalized by the number of atoms or is the total summed across all
|
|
atoms. Different unit styles have different defaults for this
|
|
setting.
|
|
</P>
|
|
<P>The <I>flush</I> keyword invokes a flush operation after thermodynamic info
|
|
is written to the log file. This insures the output in that file is
|
|
current (no buffering by the OS), even if LAMMPS halts before the
|
|
simulation completes.
|
|
</P>
|
|
<P>The <I>line</I> keyword determines whether thermodynamics will be printed
|
|
as a series of numeric values on one line or in a multi-line format
|
|
with 3 quantities with text strings per line and a dashed-line header
|
|
containing the timestep and CPU time. This modify option overrides
|
|
the <I>one</I> and <I>multi</I> thermo_style settings.
|
|
</P>
|
|
<P>The <I>format</I> keyword sets the numeric format of individual printed
|
|
quantities. The <I>int</I> and <I>float</I> keywords set the format for all
|
|
integer or floating-point quantities printed. The setting with a
|
|
numeric value (e.g. format 5 %10.4g) sets the format of the Mth value
|
|
printed in each output line, the 5th column of output in this case.
|
|
If the format for a specific column has been set, it will take
|
|
precedent over the <I>int</I> or <I>float</I> setting.
|
|
</P>
|
|
<P>The <I>window</I> keyword sets the number of previous thermodynamic screen
|
|
outputs over which <A HREF = "thermo_style.html">thermo_style custom</A> <I>ave</I>
|
|
quantities are averaged when printed.
|
|
</P>
|
|
<P>The <I>temp</I> keyword is used to determine how thermodynamic temperature
|
|
is calculated, which is used by all thermo quantities that require a
|
|
temperature ("temp", "press", "ke", "etotal", "enthalpy", "pxx etc",
|
|
"tave", "pave"). The specified compute ID must have been previously
|
|
defined by the user via the <A HREF = "compute.html">compute</A> command and it must
|
|
be a style of compute that calculates a temperature. As described in
|
|
the <A HREF = "thermo_style.html">thermo_style</A> command, thermo output has a
|
|
default compute for temperature with ID = <I>thermo_temp</I>. This option
|
|
allows the user to override the default.
|
|
</P>
|
|
<P>The <I>press</I> keyword is used to determine how thermodynamic pressure is
|
|
calculated, which is used by all thermo quantities that require a
|
|
pressure ("press", "enthalpy", "pxx etc", "pave"). The specified
|
|
compute ID must have been previously defined by the user via the
|
|
<A HREF = "compute.html">compute</A> command and it must be a style of compute that
|
|
calculates a pressure. As described in the
|
|
<A HREF = "thermo_style.html">thermo_style</A> command, thermo output has a default
|
|
compute for pressure with ID = <I>thermo_press</I>. This option allows the
|
|
user to override the default.
|
|
</P>
|
|
<P>The <I>drot</I> keyword is used to determine how rotational energy is
|
|
calculated for dipolar atoms, which is used by the thermo_style
|
|
keyword <I>drot</I>. The specified compute ID must have been previously
|
|
defined by the user via the <A HREF = "compute.html">compute</A> command. As
|
|
described in the <A HREF = "thermo_style.html">thermo_style</A> command, thermo
|
|
output has a default compute for this calculation with ID =
|
|
<I>thermo_rotate_dipole</I>. This option allows the user to override the
|
|
default.
|
|
</P>
|
|
<P>The <I>grot</I> keyword is used to determine how rotational energy is
|
|
calculated for granular atoms, which is used by the thermo_style
|
|
keyword <I>grot</I>. The specified compute ID must have been previously
|
|
defined by the user via the <A HREF = "compute.html">compute</A> command. As
|
|
described in the <A HREF = "thermo_style.html">thermo_style</A> command, thermo
|
|
output has a default compute for this calculation with ID =
|
|
<I>thermo_rotate_gran</I>. This option allows the user to override the
|
|
default.
|
|
</P>
|
|
<P><B>Restrictions:</B> none
|
|
</P>
|
|
<P><B>Related commands:</B>
|
|
</P>
|
|
<P><A HREF = "thermo.html">thermo</A>, <A HREF = "thermo_style.html">thermo_style</A>
|
|
</P>
|
|
<P><B>Default:</B>
|
|
</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,
|
|
window = 10, temp/press/drot/grot = compute IDs defined by
|
|
thermo_style.
|
|
</P>
|
|
<P>The defaults for the line and format options depend on the thermo
|
|
style. For styles "one", "granular", and "custom" the line and format
|
|
defaults are "one", "%8d", and "%12.8g". For style "multi", the line
|
|
and format defaults are "multi", "%8d", and "%14.4f".
|
|
</P>
|
|
</HTML>
|